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 169l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWAA ATPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.852 176.300 -0.747 0.000 1.140 1 M CA 0.000 54.641 55.300 -1.098 0.000 0.988 1 M CB 0.000 31.163 32.600 -2.395 0.000 1.302 2 N N 2.689 120.923 118.700 -0.777 0.000 2.710 2 N HA 0.346 5.089 4.740 0.004 0.000 0.257 2 N C -0.116 175.243 175.510 -0.252 0.000 1.327 2 N CA -0.812 52.087 53.050 -0.251 0.000 0.861 2 N CB 0.863 39.309 38.487 -0.068 0.000 1.532 2 N HN 0.809 nan 8.380 nan 0.000 0.499 3 I N 0.311 120.941 120.570 0.100 0.000 2.248 3 I HA -0.215 3.958 4.170 0.004 0.000 0.248 3 I C 1.720 177.801 176.117 -0.060 0.000 1.107 3 I CA 1.320 62.718 61.300 0.162 0.000 1.373 3 I CB -0.148 38.064 38.000 0.354 0.000 1.055 3 I HN 0.537 nan 8.210 nan 0.000 0.418 4 F N 1.890 121.666 119.950 -0.289 0.000 2.051 4 F HA -0.253 4.276 4.527 0.003 0.000 0.296 4 F C 2.459 177.874 175.800 -0.643 0.000 1.122 4 F CA 1.950 59.452 58.000 -0.830 0.000 1.201 4 F CB -0.512 38.178 39.000 -0.516 0.000 0.978 4 F HN 0.075 nan 8.300 nan 0.000 0.472 5 E N 0.375 120.228 120.200 -0.578 0.000 2.085 5 E HA -0.309 4.044 4.350 0.004 0.000 0.194 5 E C 2.363 178.590 176.600 -0.621 0.000 0.994 5 E CA 1.646 57.667 56.400 -0.632 0.000 0.801 5 E CB -0.865 28.566 29.700 -0.447 0.000 0.743 5 E HN 0.575 nan 8.360 nan 0.000 0.453 6 M N 0.344 119.550 119.600 -0.656 0.000 2.088 6 M HA -0.226 4.257 4.480 0.004 0.000 0.256 6 M C 2.092 178.077 176.300 -0.526 0.000 1.071 6 M CA 1.632 56.507 55.300 -0.708 0.000 1.097 6 M CB -0.113 32.114 32.600 -0.621 0.000 1.315 6 M HN 0.065 nan 8.290 nan 0.000 0.406 7 L N -0.606 120.313 121.223 -0.505 0.000 2.478 7 L HA -0.083 4.260 4.340 0.004 0.000 0.223 7 L C 2.660 179.276 176.870 -0.424 0.000 1.140 7 L CA 0.254 54.847 54.840 -0.412 0.000 0.842 7 L CB -0.542 41.268 42.059 -0.415 0.000 0.953 7 L HN 0.371 nan 8.230 nan 0.000 0.452 8 R N 0.634 120.775 120.500 -0.597 0.000 2.075 8 R HA -0.115 4.227 4.340 0.004 0.000 0.232 8 R C 2.097 178.215 176.300 -0.304 0.000 1.126 8 R CA 1.444 57.202 56.100 -0.570 0.000 0.963 8 R CB -0.127 29.729 30.300 -0.740 0.000 0.858 8 R HN 0.331 nan 8.270 nan 0.000 0.435 9 I N 0.864 121.291 120.570 -0.240 0.000 2.141 9 I HA -0.262 3.910 4.170 0.004 0.000 0.236 9 I C 1.881 177.986 176.117 -0.020 0.000 1.071 9 I CA 1.406 62.654 61.300 -0.086 0.000 1.345 9 I CB -0.310 37.700 38.000 0.016 0.000 1.066 9 I HN 0.149 nan 8.210 nan 0.000 0.406 10 D N 0.516 120.932 120.400 0.027 0.000 2.084 10 D HA -0.168 4.474 4.640 0.004 0.000 0.194 10 D C 2.020 178.339 176.300 0.033 0.000 0.990 10 D CA 1.277 55.322 54.000 0.074 0.000 0.826 10 D CB -0.225 40.666 40.800 0.152 0.000 0.971 10 D HN 0.357 nan 8.370 nan 0.000 0.453 11 E N 0.480 120.676 120.200 -0.007 0.000 2.024 11 E HA 0.199 4.552 4.350 0.004 0.000 0.190 11 E C 1.313 177.912 176.600 -0.002 0.000 0.974 11 E CA 0.788 57.206 56.400 0.030 0.000 0.810 11 E CB 0.152 29.898 29.700 0.076 0.000 0.775 11 E HN 0.296 nan 8.360 nan 0.000 0.453 12 G N 0.521 109.287 108.800 -0.056 0.000 2.406 12 G HA2 0.086 4.048 3.960 0.004 0.000 0.680 12 G HA3 0.086 4.048 3.960 0.004 0.000 0.680 12 G C -1.720 173.133 174.900 -0.078 0.000 1.338 12 G CA -0.350 44.703 45.100 -0.078 0.000 0.941 12 G HN 0.170 nan 8.290 nan 0.000 0.633 13 L N 0.143 121.312 121.223 -0.090 0.000 2.362 13 L HA 0.999 5.341 4.340 0.004 0.000 0.271 13 L C 0.112 176.959 176.870 -0.038 0.000 1.002 13 L CA -0.939 53.875 54.840 -0.043 0.000 0.818 13 L CB 1.674 43.688 42.059 -0.075 0.000 1.298 13 L HN 0.803 nan 8.230 nan 0.000 0.420 14 R N 4.227 124.740 120.500 0.022 0.000 2.888 14 R HA 0.611 4.953 4.340 0.004 0.000 0.266 14 R C -0.902 175.461 176.300 0.104 0.000 1.020 14 R CA -0.734 55.369 56.100 0.004 0.000 0.963 14 R CB 1.779 32.017 30.300 -0.102 0.000 1.197 14 R HN 0.732 nan 8.270 nan 0.000 0.481 15 L N -0.312 120.968 121.223 0.095 0.000 3.429 15 L HA 0.442 4.784 4.340 0.004 0.000 0.311 15 L C -0.037 176.898 176.870 0.109 0.000 1.274 15 L CA -0.104 54.800 54.840 0.107 0.000 1.037 15 L CB 0.499 42.602 42.059 0.074 0.000 1.433 15 L HN 0.259 nan 8.230 nan 0.000 0.614 16 K N 1.288 121.773 120.400 0.142 0.000 2.397 16 K HA 0.546 4.869 4.320 0.004 0.000 0.253 16 K C -0.405 176.341 176.600 0.243 0.000 0.932 16 K CA -0.908 55.465 56.287 0.143 0.000 0.795 16 K CB 2.543 35.108 32.500 0.107 0.000 1.159 16 K HN -0.057 nan 8.250 nan 0.000 0.424 17 I N 4.430 125.113 120.570 0.188 0.000 2.948 17 I HA -0.180 3.992 4.170 0.004 0.000 0.303 17 I C -0.315 175.995 176.117 0.322 0.000 1.224 17 I CA 0.906 62.326 61.300 0.200 0.000 1.442 17 I CB 0.048 38.092 38.000 0.074 0.000 1.328 17 I HN 0.508 nan 8.210 nan 0.000 0.578 18 Y N 4.457 124.887 120.300 0.217 0.000 2.625 18 Y HA 0.643 5.196 4.550 0.005 0.000 0.338 18 Y C -0.973 175.035 175.900 0.181 0.000 1.123 18 Y CA -1.571 56.642 58.100 0.188 0.000 1.046 18 Y CB 0.752 39.280 38.460 0.112 0.000 1.299 18 Y HN 0.296 nan 8.280 nan 0.000 0.464 19 K N 1.037 121.457 120.400 0.034 0.000 2.090 19 K HA 0.285 4.607 4.320 0.004 0.000 0.249 19 K C -0.748 175.822 176.600 -0.050 0.000 0.995 19 K CA -0.297 55.874 56.287 -0.193 0.000 0.914 19 K CB 0.896 33.260 32.500 -0.226 0.000 1.057 19 K HN 0.932 nan 8.250 nan 0.000 0.462 20 D N -1.446 118.897 120.400 -0.096 0.000 2.384 20 D HA 0.024 4.666 4.640 0.004 0.000 0.257 20 D C 1.173 177.488 176.300 0.024 0.000 1.226 20 D CA 0.011 54.037 54.000 0.044 0.000 1.129 20 D CB -0.526 40.315 40.800 0.069 0.000 1.197 20 D HN 0.508 nan 8.370 nan 0.000 0.571 21 T N -3.077 111.498 114.554 0.035 0.000 2.852 21 T HA 0.003 4.356 4.350 0.004 0.000 0.256 21 T C 1.375 176.043 174.700 -0.053 0.000 1.038 21 T CA 0.495 62.603 62.100 0.013 0.000 1.141 21 T CB -0.503 68.392 68.868 0.045 0.000 0.869 21 T HN 0.288 nan 8.240 nan 0.000 0.439 22 E N 1.429 121.585 120.200 -0.073 0.000 2.516 22 E HA 0.159 4.511 4.350 0.004 0.000 0.199 22 E C 1.467 177.756 176.600 -0.517 0.000 1.069 22 E CA 0.544 56.820 56.400 -0.207 0.000 0.876 22 E CB -0.245 29.432 29.700 -0.038 0.000 0.843 22 E HN 0.819 nan 8.360 nan 0.000 0.530 23 G N 1.270 109.835 108.800 -0.392 0.000 2.137 23 G HA2 -0.271 3.691 3.960 0.004 0.000 0.237 23 G HA3 -0.271 3.691 3.960 0.004 0.000 0.237 23 G C -0.323 174.195 174.900 -0.637 0.000 1.002 23 G CA -0.056 44.770 45.100 -0.458 0.000 0.702 23 G HN 0.167 nan 8.290 nan 0.000 0.515 24 Y N -0.271 119.888 120.300 -0.235 0.000 2.304 24 Y HA 0.566 5.114 4.550 -0.004 0.000 0.328 24 Y C 0.852 176.566 175.900 -0.310 0.000 1.123 24 Y CA -1.299 56.655 58.100 -0.244 0.000 1.218 24 Y CB 0.477 38.857 38.460 -0.134 0.000 1.207 24 Y HN 0.201 nan 8.280 nan 0.000 0.495 25 Y N 1.860 122.179 120.300 0.031 0.000 2.496 25 Y HA 0.247 4.799 4.550 0.004 0.000 0.334 25 Y C 0.723 176.516 175.900 -0.178 0.000 1.080 25 Y CA 0.082 58.122 58.100 -0.100 0.000 1.355 25 Y CB 0.272 38.708 38.460 -0.041 0.000 1.193 25 Y HN 0.545 nan 8.280 nan 0.000 0.523 26 T N 4.172 118.559 114.554 -0.277 0.000 2.858 26 T HA 0.766 5.118 4.350 0.004 0.000 0.285 26 T C -0.890 173.665 174.700 -0.242 0.000 1.052 26 T CA -0.780 61.117 62.100 -0.337 0.000 1.009 26 T CB 2.040 70.603 68.868 -0.508 0.000 1.241 26 T HN 0.528 nan 8.240 nan 0.000 0.542 27 I N -1.253 119.385 120.570 0.113 0.000 3.176 27 I HA 0.486 4.659 4.170 0.004 0.000 0.311 27 I C 0.615 176.961 176.117 0.381 0.000 1.373 27 I CA 0.028 61.522 61.300 0.323 0.000 0.938 27 I CB 1.596 39.731 38.000 0.225 0.000 1.322 27 I HN 0.915 nan 8.210 nan 0.000 0.499 28 G N 3.095 112.087 108.800 0.320 0.000 2.596 28 G HA2 -0.300 3.662 3.960 0.004 0.000 0.295 28 G HA3 -0.300 3.662 3.960 0.004 0.000 0.295 28 G C -0.013 175.076 174.900 0.314 0.000 1.240 28 G CA 0.448 45.718 45.100 0.283 0.000 0.985 28 G HN 0.674 nan 8.290 nan 0.000 0.555 29 I N 2.727 123.503 120.570 0.343 0.000 2.204 29 I HA 0.430 4.602 4.170 0.004 0.000 0.285 29 I C 1.546 177.908 176.117 0.409 0.000 1.112 29 I CA 0.996 62.484 61.300 0.314 0.000 1.502 29 I CB -0.247 37.879 38.000 0.209 0.000 1.499 29 I HN 1.646 nan 8.210 nan 0.000 0.661 30 G N 2.452 111.491 108.800 0.399 0.000 2.160 30 G HA2 -0.353 3.609 3.960 0.004 0.000 0.251 30 G HA3 -0.353 3.609 3.960 0.004 0.000 0.251 30 G C 0.280 175.337 174.900 0.261 0.000 1.008 30 G CA 0.033 45.347 45.100 0.356 0.000 0.724 30 G HN 0.745 nan 8.290 nan 0.000 0.514 31 H N -0.027 119.170 119.070 0.211 0.000 3.089 31 H HA 0.470 5.030 4.556 0.006 0.000 0.262 31 H C 0.963 176.329 175.328 0.064 0.000 1.160 31 H CA -0.323 55.805 56.048 0.133 0.000 1.482 31 H CB 0.163 30.016 29.762 0.152 0.000 1.511 31 H HN 0.539 nan 8.280 nan 0.000 0.483 32 L N 5.726 126.708 121.223 -0.400 0.000 2.462 32 L HA 0.071 4.414 4.340 0.004 0.000 0.272 32 L C -0.166 176.527 176.870 -0.295 0.000 1.166 32 L CA -0.033 54.645 54.840 -0.271 0.000 0.880 32 L CB 0.407 42.322 42.059 -0.239 0.000 1.142 32 L HN 0.789 nan 8.230 nan 0.000 0.473 33 L N 3.437 124.643 121.223 -0.027 0.000 2.051 33 L HA 0.197 4.539 4.340 0.004 0.000 0.202 33 L C 1.109 178.000 176.870 0.035 0.000 1.097 33 L CA 1.134 56.013 54.840 0.065 0.000 0.762 33 L CB -0.347 41.781 42.059 0.116 0.000 0.913 33 L HN 0.820 nan 8.230 nan 0.000 0.447 34 T N -1.284 113.324 114.554 0.090 0.000 2.883 34 T HA 0.327 4.680 4.350 0.004 0.000 0.301 34 T C -0.378 174.405 174.700 0.139 0.000 1.158 34 T CA -0.789 61.358 62.100 0.079 0.000 1.007 34 T CB 1.807 70.727 68.868 0.088 0.000 1.186 34 T HN 0.300 nan 8.240 nan 0.000 0.499 35 K N 1.038 121.486 120.400 0.079 0.000 2.373 35 K HA 0.375 4.698 4.320 0.004 0.000 0.202 35 K C 0.664 177.406 176.600 0.236 0.000 1.025 35 K CA -0.508 55.884 56.287 0.176 0.000 1.115 35 K CB 0.469 32.864 32.500 -0.175 0.000 0.858 35 K HN 0.352 nan 8.250 nan 0.000 0.525 36 S N 1.426 117.227 115.700 0.168 0.000 2.585 36 S HA 0.277 4.749 4.470 0.004 0.000 0.277 36 S C -1.568 173.137 174.600 0.175 0.000 1.241 36 S CA -1.463 56.819 58.200 0.136 0.000 1.041 36 S CB 1.015 64.269 63.200 0.090 0.000 0.987 36 S HN -0.073 nan 8.310 nan 0.000 0.512 37 P HA -0.057 nan 4.420 nan 0.000 0.220 37 P C 0.552 177.983 177.300 0.218 0.000 1.144 37 P CA 0.694 63.875 63.100 0.135 0.000 0.800 37 P CB -0.265 31.475 31.700 0.068 0.000 0.772 38 S N -0.405 115.387 115.700 0.154 0.000 2.537 38 S HA 0.061 4.533 4.470 0.004 0.000 0.286 38 S C 1.081 175.715 174.600 0.056 0.000 1.299 38 S CA -0.669 57.593 58.200 0.103 0.000 1.067 38 S CB -0.015 63.210 63.200 0.042 0.000 0.864 38 S HN -0.074 nan 8.310 nan 0.000 0.494 39 L N 5.839 127.034 121.223 -0.046 0.000 2.270 39 L HA 0.135 4.478 4.340 0.004 0.000 0.210 39 L C 2.031 178.746 176.870 -0.259 0.000 1.104 39 L CA 1.524 56.150 54.840 -0.358 0.000 0.804 39 L CB -1.012 40.925 42.059 -0.204 0.000 0.937 39 L HN 0.906 nan 8.230 nan 0.000 0.450 40 N N 0.215 118.846 118.700 -0.115 0.000 2.120 40 N HA -0.219 4.524 4.740 0.004 0.000 0.188 40 N C 1.778 177.239 175.510 -0.080 0.000 1.024 40 N CA 1.385 54.387 53.050 -0.081 0.000 0.852 40 N CB 0.102 38.566 38.487 -0.038 0.000 1.003 40 N HN 0.479 nan 8.380 nan 0.000 0.424 41 A N 1.391 124.172 122.820 -0.065 0.000 1.859 41 A HA -0.111 4.211 4.320 0.004 0.000 0.217 41 A C 2.513 180.061 177.584 -0.060 0.000 1.198 41 A CA 2.371 54.385 52.037 -0.038 0.000 0.629 41 A CB -1.369 17.632 19.000 0.001 0.000 0.830 41 A HN 0.523 nan 8.150 nan 0.000 0.446 42 A N -0.436 122.306 122.820 -0.131 0.000 1.852 42 A HA -0.295 4.028 4.320 0.004 0.000 0.217 42 A C 2.093 179.614 177.584 -0.105 0.000 1.215 42 A CA 2.577 54.523 52.037 -0.152 0.000 0.641 42 A CB -0.795 17.942 19.000 -0.438 0.000 0.838 42 A HN 0.514 nan 8.150 nan 0.000 0.450 43 K N -0.346 119.968 120.400 -0.144 0.000 2.189 43 K HA -0.207 4.115 4.320 0.004 0.000 0.207 43 K C 2.390 178.961 176.600 -0.049 0.000 1.046 43 K CA 1.906 58.140 56.287 -0.089 0.000 0.928 43 K CB -0.175 32.269 32.500 -0.094 0.000 0.720 43 K HN 0.684 nan 8.250 nan 0.000 0.458 44 S N -0.175 115.499 115.700 -0.044 0.000 2.371 44 S HA -0.049 4.423 4.470 0.004 0.000 0.221 44 S C 1.753 176.346 174.600 -0.012 0.000 1.036 44 S CA 0.387 58.573 58.200 -0.024 0.000 0.965 44 S CB -0.179 63.010 63.200 -0.020 0.000 0.845 44 S HN 0.166 nan 8.310 nan 0.000 0.475 45 E N 1.459 121.654 120.200 -0.008 0.000 2.048 45 E HA -0.165 4.188 4.350 0.004 0.000 0.202 45 E C 2.084 178.695 176.600 0.018 0.000 1.021 45 E CA 1.495 57.902 56.400 0.011 0.000 0.825 45 E CB -0.927 28.787 29.700 0.023 0.000 0.756 45 E HN 0.541 nan 8.360 nan 0.000 0.454 46 L N 2.099 123.331 121.223 0.015 0.000 1.941 46 L HA -0.252 4.090 4.340 0.004 0.000 0.224 46 L C 1.698 178.569 176.870 0.002 0.000 1.081 46 L CA 2.492 57.342 54.840 0.016 0.000 0.784 46 L CB -1.097 40.969 42.059 0.012 0.000 0.894 46 L HN -0.038 nan 8.230 nan 0.000 0.436 47 D N -0.158 120.239 120.400 -0.005 0.000 2.200 47 D HA -0.247 4.396 4.640 0.004 0.000 0.192 47 D C 2.148 178.444 176.300 -0.007 0.000 1.008 47 D CA 1.830 55.826 54.000 -0.007 0.000 0.872 47 D CB -0.209 40.586 40.800 -0.010 0.000 0.923 47 D HN 0.491 nan 8.370 nan 0.000 0.447 48 K N 0.179 120.576 120.400 -0.004 0.000 2.026 48 K HA -0.060 4.262 4.320 0.004 0.000 0.208 48 K C 2.179 178.777 176.600 -0.005 0.000 1.048 48 K CA 1.099 57.384 56.287 -0.003 0.000 0.929 48 K CB -0.220 32.282 32.500 0.003 0.000 0.713 48 K HN 0.104 nan 8.250 nan 0.000 0.439 49 A N 2.002 124.820 122.820 -0.003 0.000 1.851 49 A HA -0.201 4.121 4.320 0.004 0.000 0.216 49 A C 2.192 179.759 177.584 -0.028 0.000 1.195 49 A CA 2.217 54.246 52.037 -0.013 0.000 0.622 49 A CB -0.622 18.368 19.000 -0.018 0.000 0.831 49 A HN 0.423 nan 8.150 nan 0.000 0.444 50 I N -3.773 116.780 120.570 -0.027 0.000 2.852 50 I HA 0.438 4.611 4.170 0.004 0.000 0.264 50 I C 1.234 177.338 176.117 -0.021 0.000 1.179 50 I CA 1.002 62.285 61.300 -0.030 0.000 1.480 50 I CB -0.291 37.691 38.000 -0.030 0.000 1.111 50 I HN 0.742 nan 8.210 nan 0.000 0.441 51 G N 1.719 110.510 108.800 -0.015 0.000 2.392 51 G HA2 -0.144 3.818 3.960 0.004 0.000 0.215 51 G HA3 -0.144 3.818 3.960 0.004 0.000 0.215 51 G C 0.125 175.019 174.900 -0.011 0.000 1.097 51 G CA 0.059 45.152 45.100 -0.013 0.000 0.840 51 G HN 0.962 nan 8.290 nan 0.000 0.492 52 R N -2.091 118.404 120.500 -0.009 0.000 3.197 52 R HA 0.231 4.574 4.340 0.004 0.000 0.271 52 R C -0.430 175.866 176.300 -0.006 0.000 0.931 52 R CA -0.315 55.781 56.100 -0.007 0.000 0.805 52 R CB -0.493 29.803 30.300 -0.007 0.000 1.572 52 R HN 0.422 nan 8.270 nan 0.000 0.462 53 N N 0.294 118.991 118.700 -0.005 0.000 3.303 53 N HA 0.182 4.925 4.740 0.004 0.000 0.304 53 N C 0.134 175.642 175.510 -0.003 0.000 1.302 53 N CA -0.639 52.408 53.050 -0.005 0.000 1.213 53 N CB 0.677 39.162 38.487 -0.004 0.000 1.481 53 N HN 0.417 nan 8.380 nan 0.000 0.546 54 C N 0.733 120.032 119.300 -0.003 0.000 2.440 54 C HA -0.006 4.456 4.460 0.004 0.000 0.278 54 C C 1.239 176.231 174.990 0.003 0.000 1.295 54 C CA 0.430 59.449 59.018 0.001 0.000 1.738 54 C CB -1.493 26.248 27.740 0.002 0.000 1.987 54 C HN 0.901 nan 8.230 nan 0.000 0.492 55 N N -0.823 117.875 118.700 -0.002 0.000 2.738 55 N HA -0.145 4.597 4.740 0.004 0.000 0.249 55 N C 0.684 176.193 175.510 -0.000 0.000 1.047 55 N CA 1.359 54.407 53.050 -0.004 0.000 0.707 55 N CB -1.169 37.318 38.487 -0.000 0.000 0.937 55 N HN 0.804 nan 8.380 nan 0.000 0.545 56 G N -2.779 106.019 108.800 -0.003 0.000 2.220 56 G HA2 -0.315 3.648 3.960 0.004 0.000 0.269 56 G HA3 -0.315 3.648 3.960 0.004 0.000 0.269 56 G C 0.049 174.970 174.900 0.035 0.000 0.977 56 G CA 0.662 45.766 45.100 0.005 0.000 0.634 56 G HN 0.908 nan 8.290 nan 0.000 0.539 57 V N 2.574 122.507 119.914 0.031 0.000 2.448 57 V HA 0.711 4.834 4.120 0.004 0.000 0.295 57 V C 0.753 176.868 176.094 0.034 0.000 1.025 57 V CA -0.564 61.761 62.300 0.041 0.000 0.859 57 V CB 1.508 33.353 31.823 0.036 0.000 0.988 57 V HN 0.591 nan 8.190 nan 0.000 0.431 58 I N 1.596 122.193 120.570 0.045 0.000 3.474 58 I HA 0.876 5.048 4.170 0.004 0.000 0.294 58 I C 0.508 176.645 176.117 0.033 0.000 1.185 58 I CA -0.485 60.836 61.300 0.035 0.000 1.003 58 I CB 2.173 40.199 38.000 0.043 0.000 1.327 58 I HN 0.647 nan 8.210 nan 0.000 0.541 59 T N -1.495 113.073 114.554 0.023 0.000 2.922 59 T HA 0.334 4.687 4.350 0.004 0.000 0.281 59 T C 0.861 175.580 174.700 0.031 0.000 1.005 59 T CA -0.625 61.488 62.100 0.021 0.000 0.982 59 T CB 1.587 70.459 68.868 0.005 0.000 1.158 59 T HN 0.661 nan 8.240 nan 0.000 0.566 60 K N 0.161 120.580 120.400 0.032 0.000 2.057 60 K HA -0.102 4.221 4.320 0.004 0.000 0.207 60 K C 1.638 178.234 176.600 -0.007 0.000 1.049 60 K CA 1.662 57.984 56.287 0.059 0.000 0.931 60 K CB -0.668 31.866 32.500 0.057 0.000 0.714 60 K HN 0.620 nan 8.250 nan 0.000 0.440 61 D N 0.741 121.110 120.400 -0.053 0.000 2.097 61 D HA -0.125 4.517 4.640 0.004 0.000 0.197 61 D C 1.832 178.069 176.300 -0.105 0.000 0.984 61 D CA 0.995 54.928 54.000 -0.113 0.000 0.826 61 D CB -0.088 40.667 40.800 -0.075 0.000 0.973 61 D HN 0.334 nan 8.370 nan 0.000 0.460 62 E N 0.748 120.918 120.200 -0.051 0.000 2.130 62 E HA -0.191 4.162 4.350 0.004 0.000 0.196 62 E C 2.044 178.625 176.600 -0.032 0.000 0.998 62 E CA 1.097 57.475 56.400 -0.038 0.000 0.806 62 E CB -0.069 29.622 29.700 -0.015 0.000 0.738 62 E HN 0.201 nan 8.360 nan 0.000 0.459 63 A N 1.185 124.005 122.820 -0.001 0.000 1.933 63 A HA -0.249 4.073 4.320 0.004 0.000 0.218 63 A C 2.027 179.653 177.584 0.069 0.000 1.175 63 A CA 1.458 53.541 52.037 0.076 0.000 0.628 63 A CB -0.367 18.741 19.000 0.179 0.000 0.814 63 A HN 0.202 nan 8.150 nan 0.000 0.444 64 E N -0.302 119.785 120.200 -0.188 0.000 2.077 64 E HA -0.251 4.102 4.350 0.004 0.000 0.193 64 E C 2.050 178.617 176.600 -0.055 0.000 0.989 64 E CA 1.567 57.725 56.400 -0.403 0.000 0.800 64 E CB -0.066 29.206 29.700 -0.712 0.000 0.746 64 E HN 0.643 nan 8.360 nan 0.000 0.452 65 K N 0.781 121.135 120.400 -0.076 0.000 2.026 65 K HA -0.166 4.156 4.320 0.004 0.000 0.208 65 K C 2.064 178.648 176.600 -0.028 0.000 1.048 65 K CA 1.458 57.716 56.287 -0.047 0.000 0.929 65 K CB -0.314 32.150 32.500 -0.061 0.000 0.713 65 K HN 0.101 nan 8.250 nan 0.000 0.439 66 L N -0.183 121.013 121.223 -0.045 0.000 1.994 66 L HA -0.109 4.233 4.340 0.004 0.000 0.208 66 L C 2.499 179.410 176.870 0.067 0.000 1.071 66 L CA 1.480 56.251 54.840 -0.115 0.000 0.745 66 L CB -0.949 40.882 42.059 -0.381 0.000 0.892 66 L HN 0.168 nan 8.230 nan 0.000 0.431 67 F N 1.664 121.666 119.950 0.086 0.000 2.063 67 F HA -0.346 4.183 4.527 0.004 0.000 0.298 67 F C 2.188 178.093 175.800 0.175 0.000 1.105 67 F CA 2.151 60.275 58.000 0.208 0.000 1.215 67 F CB -0.720 38.441 39.000 0.268 0.000 0.972 67 F HN 0.128 nan 8.300 nan 0.000 0.483 68 N N -0.398 118.254 118.700 -0.081 0.000 2.018 68 N HA -0.280 4.463 4.740 0.004 0.000 0.196 68 N C 1.845 177.266 175.510 -0.148 0.000 1.043 68 N CA 1.689 54.651 53.050 -0.148 0.000 0.856 68 N CB -0.336 38.138 38.487 -0.022 0.000 1.042 68 N HN 0.505 nan 8.380 nan 0.000 0.423 69 Q N 0.409 120.168 119.800 -0.068 0.000 2.096 69 Q HA -0.203 4.139 4.340 0.004 0.000 0.208 69 Q C 1.163 177.142 176.000 -0.035 0.000 0.993 69 Q CA 1.441 57.222 55.803 -0.036 0.000 0.862 69 Q CB -0.064 28.670 28.738 -0.006 0.000 0.915 69 Q HN 0.425 nan 8.270 nan 0.000 0.416 70 D N -0.343 120.046 120.400 -0.017 0.000 2.219 70 D HA -0.086 4.557 4.640 0.004 0.000 0.205 70 D C 1.901 178.169 176.300 -0.052 0.000 0.970 70 D CA 0.594 54.581 54.000 -0.021 0.000 0.851 70 D CB -0.019 40.827 40.800 0.078 0.000 0.943 70 D HN 0.049 nan 8.370 nan 0.000 0.488 71 V N 1.469 121.318 119.914 -0.109 0.000 2.358 71 V HA -0.196 3.926 4.120 0.004 0.000 0.246 71 V C 1.803 177.877 176.094 -0.033 0.000 1.047 71 V CA 1.587 63.859 62.300 -0.046 0.000 1.035 71 V CB -0.267 31.411 31.823 -0.242 0.000 0.658 71 V HN 0.065 nan 8.190 nan 0.000 0.452 72 D N 0.277 120.639 120.400 -0.064 0.000 2.182 72 D HA -0.125 4.517 4.640 0.004 0.000 0.201 72 D C 2.127 178.394 176.300 -0.054 0.000 0.986 72 D CA 1.571 55.543 54.000 -0.047 0.000 0.847 72 D CB -0.122 40.654 40.800 -0.041 0.000 0.942 72 D HN 0.478 nan 8.370 nan 0.000 0.467 73 A N 0.612 123.393 122.820 -0.065 0.000 1.970 73 A HA 0.152 4.474 4.320 0.004 0.000 0.216 73 A C 2.252 179.777 177.584 -0.099 0.000 1.170 73 A CA 1.499 53.487 52.037 -0.082 0.000 0.645 73 A CB -0.321 18.621 19.000 -0.097 0.000 0.816 73 A HN 0.209 nan 8.150 nan 0.000 0.447 74 A N -0.613 122.149 122.820 -0.096 0.000 1.929 74 A HA 0.123 4.446 4.320 0.004 0.000 0.216 74 A C 2.182 179.698 177.584 -0.114 0.000 1.176 74 A CA 1.592 53.575 52.037 -0.091 0.000 0.628 74 A CB -0.637 18.350 19.000 -0.022 0.000 0.816 74 A HN 0.288 nan 8.150 nan 0.000 0.444 75 V N -0.400 119.440 119.914 -0.123 0.000 2.273 75 V HA -0.177 3.945 4.120 0.004 0.000 0.242 75 V C 2.525 178.495 176.094 -0.207 0.000 1.035 75 V CA 1.991 64.148 62.300 -0.239 0.000 1.013 75 V CB -0.754 30.979 31.823 -0.150 0.000 0.652 75 V HN 0.526 nan 8.190 nan 0.000 0.452 76 R N 0.024 120.452 120.500 -0.120 0.000 2.133 76 R HA -0.203 4.139 4.340 0.004 0.000 0.247 76 R C 2.248 178.492 176.300 -0.093 0.000 1.151 76 R CA 1.775 57.822 56.100 -0.088 0.000 0.971 76 R CB -0.716 29.547 30.300 -0.061 0.000 0.866 76 R HN 0.619 nan 8.270 nan 0.000 0.447 77 G N -0.131 108.607 108.800 -0.103 0.000 2.430 77 G HA2 -0.153 3.810 3.960 0.004 0.000 0.216 77 G HA3 -0.153 3.810 3.960 0.004 0.000 0.216 77 G C 1.357 176.193 174.900 -0.107 0.000 1.146 77 G CA 0.235 45.279 45.100 -0.093 0.000 0.793 77 G HN 0.172 nan 8.290 nan 0.000 0.537 78 I N 0.575 121.048 120.570 -0.162 0.000 2.090 78 I HA -0.145 4.027 4.170 0.004 0.000 0.236 78 I C 2.547 178.574 176.117 -0.151 0.000 1.064 78 I CA 0.884 62.068 61.300 -0.194 0.000 1.324 78 I CB -0.240 37.533 38.000 -0.378 0.000 1.044 78 I HN 0.067 nan 8.210 nan 0.000 0.399 79 L N 0.071 121.187 121.223 -0.177 0.000 2.351 79 L HA -0.231 4.112 4.340 0.004 0.000 0.220 79 L C 2.397 179.241 176.870 -0.043 0.000 1.127 79 L CA 1.234 56.023 54.840 -0.085 0.000 0.786 79 L CB -0.592 41.426 42.059 -0.069 0.000 0.914 79 L HN 0.185 nan 8.230 nan 0.000 0.443 80 R N -0.962 119.506 120.500 -0.054 0.000 2.189 80 R HA 0.054 4.396 4.340 0.004 0.000 0.203 80 R C 0.995 177.279 176.300 -0.027 0.000 1.012 80 R CA -0.139 55.939 56.100 -0.035 0.000 1.015 80 R CB 0.020 30.296 30.300 -0.040 0.000 0.938 80 R HN 0.221 nan 8.270 nan 0.000 0.472 81 N N 0.392 119.073 118.700 -0.033 0.000 2.492 81 N HA -0.007 4.735 4.740 0.004 0.000 0.260 81 N C 0.372 175.881 175.510 -0.002 0.000 1.215 81 N CA 0.395 53.434 53.050 -0.017 0.000 0.923 81 N CB 1.514 39.992 38.487 -0.016 0.000 1.092 81 N HN 0.133 nan 8.380 nan 0.000 0.448 82 A N 3.987 126.809 122.820 0.003 0.000 2.021 82 A HA -0.018 4.304 4.320 0.004 0.000 0.216 82 A C 1.748 179.343 177.584 0.018 0.000 1.163 82 A CA 0.977 53.020 52.037 0.010 0.000 0.676 82 A CB 0.048 19.051 19.000 0.006 0.000 0.818 82 A HN 0.803 nan 8.150 nan 0.000 0.453 83 K N -0.389 120.024 120.400 0.021 0.000 2.244 83 K HA 0.286 4.608 4.320 0.004 0.000 0.200 83 K C 1.657 178.283 176.600 0.043 0.000 1.052 83 K CA 0.403 56.708 56.287 0.030 0.000 0.980 83 K CB -0.175 32.344 32.500 0.031 0.000 0.838 83 K HN 0.294 nan 8.250 nan 0.000 0.481 84 L N 1.728 122.976 121.223 0.042 0.000 2.056 84 L HA -0.125 4.218 4.340 0.004 0.000 0.207 84 L C 2.562 179.485 176.870 0.089 0.000 1.078 84 L CA 1.258 56.134 54.840 0.060 0.000 0.749 84 L CB -0.505 41.575 42.059 0.035 0.000 0.901 84 L HN 0.236 nan 8.230 nan 0.000 0.433 85 K N 0.249 120.686 120.400 0.062 0.000 1.998 85 K HA -0.241 4.081 4.320 0.004 0.000 0.228 85 K C -0.241 176.431 176.600 0.120 0.000 1.053 85 K CA 2.715 59.052 56.287 0.084 0.000 0.988 85 K CB -1.246 31.283 32.500 0.048 0.000 0.735 85 K HN 0.181 nan 8.250 nan 0.000 0.448 86 P HA -0.201 nan 4.420 nan 0.000 0.216 86 P C 1.588 178.937 177.300 0.081 0.000 1.167 86 P CA 1.865 65.006 63.100 0.068 0.000 0.914 86 P CB -0.268 31.459 31.700 0.045 0.000 0.793 87 V N -1.599 118.367 119.914 0.087 0.000 2.469 87 V HA -0.241 3.882 4.120 0.004 0.000 0.251 87 V C 2.627 178.792 176.094 0.118 0.000 1.064 87 V CA 1.853 64.204 62.300 0.085 0.000 1.066 87 V CB -1.669 30.196 31.823 0.069 0.000 0.667 87 V HN 0.020 nan 8.190 nan 0.000 0.461 88 Y N 1.164 121.488 120.300 0.040 0.000 2.314 88 Y HA -0.134 4.418 4.550 0.005 0.000 0.293 88 Y C 2.336 178.266 175.900 0.052 0.000 1.129 88 Y CA 1.589 59.719 58.100 0.050 0.000 1.201 88 Y CB -0.042 38.445 38.460 0.045 0.000 0.999 88 Y HN 0.327 nan 8.280 nan 0.000 0.541 89 D N -0.873 119.584 120.400 0.096 0.000 2.103 89 D HA -0.188 4.454 4.640 0.004 0.000 0.199 89 D C 2.328 178.616 176.300 -0.020 0.000 0.978 89 D CA 1.678 55.694 54.000 0.027 0.000 0.829 89 D CB -0.725 40.122 40.800 0.078 0.000 0.981 89 D HN 0.386 nan 8.370 nan 0.000 0.464 90 S N 0.099 115.806 115.700 0.013 0.000 2.465 90 S HA -0.101 4.371 4.470 0.004 0.000 0.241 90 S C 1.039 175.667 174.600 0.047 0.000 1.000 90 S CA 0.172 58.386 58.200 0.022 0.000 0.964 90 S CB -0.435 62.780 63.200 0.024 0.000 0.763 90 S HN 0.108 nan 8.310 nan 0.000 0.512 91 L N 2.841 124.068 121.223 0.007 0.000 2.375 91 L HA 0.340 4.682 4.340 0.004 0.000 0.271 91 L C 0.389 177.238 176.870 -0.035 0.000 1.107 91 L CA -0.977 53.878 54.840 0.026 0.000 0.806 91 L CB 0.544 42.582 42.059 -0.035 0.000 1.146 91 L HN 0.385 nan 8.230 nan 0.000 0.447 92 D N 1.604 122.007 120.400 0.005 0.000 2.377 92 D HA 0.081 4.723 4.640 0.004 0.000 0.245 92 D C 0.854 177.098 176.300 -0.092 0.000 1.196 92 D CA -0.205 53.776 54.000 -0.030 0.000 0.962 92 D CB 1.106 41.901 40.800 -0.008 0.000 1.127 92 D HN 0.554 nan 8.370 nan 0.000 0.471 93 A N 0.689 123.461 122.820 -0.080 0.000 1.948 93 A HA -0.150 4.172 4.320 0.004 0.000 0.220 93 A C 2.312 179.826 177.584 -0.117 0.000 1.177 93 A CA 1.675 53.664 52.037 -0.079 0.000 0.636 93 A CB -0.881 18.107 19.000 -0.022 0.000 0.815 93 A HN 0.418 nan 8.150 nan 0.000 0.449 94 V N 0.019 119.813 119.914 -0.201 0.000 2.379 94 V HA -0.224 3.898 4.120 0.004 0.000 0.245 94 V C 2.596 178.480 176.094 -0.351 0.000 1.044 94 V CA 2.089 64.152 62.300 -0.396 0.000 1.036 94 V CB -0.720 30.732 31.823 -0.617 0.000 0.664 94 V HN 0.564 nan 8.190 nan 0.000 0.453 95 R N -0.146 120.218 120.500 -0.226 0.000 2.148 95 R HA -0.078 4.265 4.340 0.004 0.000 0.227 95 R C 2.407 178.723 176.300 0.027 0.000 1.103 95 R CA 0.903 56.953 56.100 -0.084 0.000 0.983 95 R CB -0.369 29.958 30.300 0.044 0.000 0.874 95 R HN 0.523 nan 8.270 nan 0.000 0.451 96 R N 0.511 120.979 120.500 -0.052 0.000 2.083 96 R HA -0.133 4.209 4.340 0.004 0.000 0.237 96 R C 2.392 178.760 176.300 0.113 0.000 1.137 96 R CA 1.806 57.898 56.100 -0.013 0.000 0.951 96 R CB -0.813 29.386 30.300 -0.168 0.000 0.851 96 R HN 0.265 nan 8.270 nan 0.000 0.434 97 C N 0.550 119.866 119.300 0.026 0.000 2.410 97 C HA -0.026 4.436 4.460 0.004 0.000 0.281 97 C C 2.850 177.819 174.990 -0.035 0.000 1.318 97 C CA 0.540 59.584 59.018 0.043 0.000 1.776 97 C CB -1.155 26.630 27.740 0.074 0.000 1.942 97 C HN 0.565 nan 8.230 nan 0.000 0.508 98 A N -0.333 122.398 122.820 -0.149 0.000 2.067 98 A HA 0.068 4.391 4.320 0.004 0.000 0.217 98 A C 1.969 179.490 177.584 -0.105 0.000 1.156 98 A CA 0.880 52.712 52.037 -0.343 0.000 0.683 98 A CB -0.324 18.089 19.000 -0.979 0.000 0.808 98 A HN 0.458 nan 8.150 nan 0.000 0.455 99 L N -0.395 120.934 121.223 0.177 0.000 2.068 99 L HA 0.086 4.429 4.340 0.004 0.000 0.204 99 L C 2.085 179.071 176.870 0.194 0.000 1.076 99 L CA 1.464 56.476 54.840 0.287 0.000 0.753 99 L CB -0.464 41.807 42.059 0.354 0.000 0.910 99 L HN 0.357 nan 8.230 nan 0.000 0.439 100 I N -0.034 120.659 120.570 0.205 0.000 2.454 100 I HA -0.269 3.904 4.170 0.004 0.000 0.254 100 I C 2.179 178.438 176.117 0.237 0.000 1.156 100 I CA 0.998 62.440 61.300 0.235 0.000 1.433 100 I CB -0.526 37.617 38.000 0.239 0.000 1.082 100 I HN 0.378 nan 8.210 nan 0.000 0.432 101 N N 0.398 119.160 118.700 0.103 0.000 2.396 101 N HA -0.086 4.656 4.740 0.004 0.000 0.180 101 N C 1.747 177.303 175.510 0.076 0.000 1.028 101 N CA 1.176 54.258 53.050 0.053 0.000 0.893 101 N CB 0.120 38.599 38.487 -0.013 0.000 0.967 101 N HN 0.346 nan 8.380 nan 0.000 0.440 102 M N -0.899 118.720 119.600 0.032 0.000 2.412 102 M HA -0.008 4.475 4.480 0.004 0.000 0.263 102 M C 2.054 178.332 176.300 -0.037 0.000 1.122 102 M CA 0.381 55.618 55.300 -0.106 0.000 1.179 102 M CB 0.079 32.538 32.600 -0.236 0.000 1.335 102 M HN -0.155 nan 8.290 nan 0.000 0.465 103 V N 0.311 120.251 119.914 0.044 0.000 2.252 103 V HA -0.328 3.795 4.120 0.004 0.000 0.249 103 V C 2.073 178.213 176.094 0.077 0.000 1.056 103 V CA 2.184 64.512 62.300 0.047 0.000 1.022 103 V CB -0.578 31.279 31.823 0.055 0.000 0.641 103 V HN 0.363 nan 8.190 nan 0.000 0.445 104 F N 0.229 120.179 119.950 0.000 0.000 2.085 104 F HA -0.370 4.161 4.527 0.006 0.000 0.299 104 F C 2.657 178.472 175.800 0.024 0.000 1.096 104 F CA 2.656 60.672 58.000 0.027 0.000 1.227 104 F CB -0.350 38.691 39.000 0.068 0.000 0.983 104 F HN 0.248 nan 8.300 nan 0.000 0.482 105 Q N 0.097 120.025 119.800 0.214 0.000 2.245 105 Q HA -0.144 4.199 4.340 0.004 0.000 0.201 105 Q C 1.237 177.269 176.000 0.053 0.000 0.955 105 Q CA 1.648 57.526 55.803 0.125 0.000 0.870 105 Q CB 0.003 28.794 28.738 0.088 0.000 0.945 105 Q HN 0.610 nan 8.270 nan 0.000 0.461 106 M N -3.007 116.600 119.600 0.013 0.000 3.056 106 M HA 0.478 4.961 4.480 0.004 0.000 0.457 106 M C 0.196 176.496 176.300 -0.001 0.000 1.407 106 M CA -0.058 55.245 55.300 0.004 0.000 0.797 106 M CB 1.283 33.877 32.600 -0.009 0.000 1.522 106 M HN 0.040 nan 8.290 nan 0.000 0.531 107 G N 1.511 110.301 108.800 -0.017 0.000 2.967 107 G HA2 -0.215 3.748 3.960 0.004 0.000 0.684 107 G HA3 -0.215 3.748 3.960 0.004 0.000 0.684 107 G C 0.133 175.027 174.900 -0.010 0.000 1.596 107 G CA 0.341 45.422 45.100 -0.031 0.000 1.102 107 G HN 0.684 nan 8.290 nan 0.000 0.596 108 E N -0.082 120.107 120.200 -0.020 0.000 2.136 108 E HA -0.220 4.132 4.350 0.004 0.000 0.202 108 E C 2.702 179.309 176.600 0.011 0.000 1.019 108 E CA 2.156 58.551 56.400 -0.007 0.000 0.819 108 E CB -0.100 29.585 29.700 -0.025 0.000 0.739 108 E HN 0.605 nan 8.360 nan 0.000 0.458 109 T N -0.640 113.916 114.554 0.003 0.000 2.777 109 T HA -0.100 4.253 4.350 0.004 0.000 0.266 109 T C 1.596 176.310 174.700 0.024 0.000 1.040 109 T CA 1.074 63.178 62.100 0.008 0.000 1.141 109 T CB -0.469 68.396 68.868 -0.005 0.000 0.868 109 T HN 0.410 nan 8.240 nan 0.000 0.444 110 G N 1.306 110.128 108.800 0.035 0.000 2.587 110 G HA2 -0.219 3.743 3.960 0.004 0.000 0.217 110 G HA3 -0.219 3.743 3.960 0.004 0.000 0.217 110 G C 1.678 176.672 174.900 0.158 0.000 1.240 110 G CA 1.376 46.516 45.100 0.067 0.000 0.794 110 G HN 0.443 nan 8.290 nan 0.000 0.580 111 V N 1.728 121.750 119.914 0.180 0.000 2.324 111 V HA -0.159 3.963 4.120 0.004 0.000 0.250 111 V C 3.112 179.364 176.094 0.264 0.000 1.060 111 V CA 1.942 64.389 62.300 0.245 0.000 1.042 111 V CB -1.132 30.729 31.823 0.063 0.000 0.650 111 V HN 0.488 nan 8.190 nan 0.000 0.450 112 A N 0.337 123.236 122.820 0.133 0.000 2.258 112 A HA 0.265 4.587 4.320 0.004 0.000 0.206 112 A C 2.070 179.702 177.584 0.080 0.000 1.222 112 A CA 1.018 53.113 52.037 0.098 0.000 0.822 112 A CB -0.838 18.193 19.000 0.051 0.000 0.804 112 A HN 0.544 nan 8.150 nan 0.000 0.483 113 G N -1.079 107.769 108.800 0.081 0.000 2.510 113 G HA2 0.100 4.062 3.960 0.004 0.000 0.212 113 G HA3 0.100 4.062 3.960 0.004 0.000 0.212 113 G C 0.564 175.421 174.900 -0.071 0.000 1.151 113 G CA -0.144 44.924 45.100 -0.054 0.000 0.817 113 G HN 0.421 nan 8.290 nan 0.000 0.534 114 F N 3.241 123.205 119.950 0.024 0.000 2.443 114 F HA 0.028 4.558 4.527 0.004 0.000 0.362 114 F C 2.201 178.017 175.800 0.027 0.000 1.253 114 F CA 0.302 58.325 58.000 0.038 0.000 1.417 114 F CB -1.220 37.807 39.000 0.046 0.000 1.577 114 F HN -0.028 nan 8.300 nan 0.000 0.627 115 T N 0.476 115.088 114.554 0.097 0.000 2.321 115 T HA -0.395 3.957 4.350 0.004 0.000 0.224 115 T C 1.770 176.518 174.700 0.080 0.000 1.498 115 T CA 2.487 64.629 62.100 0.069 0.000 1.144 115 T CB -0.516 68.369 68.868 0.030 0.000 0.853 115 T HN 0.544 nan 8.240 nan 0.000 0.411 116 N N 0.885 119.629 118.700 0.073 0.000 2.104 116 N HA -0.077 4.665 4.740 0.004 0.000 0.190 116 N C 2.107 177.670 175.510 0.088 0.000 1.024 116 N CA 1.265 54.356 53.050 0.068 0.000 0.853 116 N CB -0.441 38.081 38.487 0.058 0.000 1.008 116 N HN 0.161 nan 8.380 nan 0.000 0.424 117 S N 0.392 116.180 115.700 0.147 0.000 2.392 117 S HA -0.089 4.383 4.470 0.004 0.000 0.232 117 S C 1.795 176.433 174.600 0.063 0.000 1.041 117 S CA 0.964 59.254 58.200 0.150 0.000 1.026 117 S CB -0.292 63.087 63.200 0.298 0.000 0.845 117 S HN 0.238 nan 8.310 nan 0.000 0.465 118 L N 0.183 121.453 121.223 0.078 0.000 2.049 118 L HA -0.039 4.303 4.340 0.004 0.000 0.203 118 L C 2.586 179.466 176.870 0.017 0.000 1.074 118 L CA 1.092 55.949 54.840 0.028 0.000 0.749 118 L CB -0.377 41.715 42.059 0.055 0.000 0.907 118 L HN 0.141 nan 8.230 nan 0.000 0.439 119 R N -0.155 120.362 120.500 0.028 0.000 2.112 119 R HA -0.213 4.130 4.340 0.004 0.000 0.242 119 R C 2.275 178.574 176.300 -0.002 0.000 1.137 119 R CA 1.855 57.963 56.100 0.013 0.000 0.944 119 R CB -0.555 29.752 30.300 0.013 0.000 0.857 119 R HN 0.273 nan 8.270 nan 0.000 0.435 120 M N 0.213 119.818 119.600 0.008 0.000 2.082 120 M HA -0.238 4.244 4.480 0.004 0.000 0.258 120 M C 2.275 178.579 176.300 0.007 0.000 1.069 120 M CA 1.784 57.086 55.300 0.004 0.000 1.102 120 M CB -0.629 31.991 32.600 0.033 0.000 1.336 120 M HN 0.128 nan 8.290 nan 0.000 0.404 121 L N -0.154 121.090 121.223 0.035 0.000 2.012 121 L HA -0.266 4.077 4.340 0.004 0.000 0.210 121 L C 2.749 179.668 176.870 0.082 0.000 1.073 121 L CA 1.562 56.483 54.840 0.135 0.000 0.748 121 L CB -0.689 41.343 42.059 -0.046 0.000 0.891 121 L HN 0.407 nan 8.230 nan 0.000 0.431 122 Q N -0.339 119.469 119.800 0.013 0.000 2.197 122 Q HA -0.231 4.111 4.340 0.004 0.000 0.207 122 Q C 1.550 177.496 176.000 -0.091 0.000 0.984 122 Q CA 1.297 57.090 55.803 -0.016 0.000 0.869 122 Q CB 0.038 28.772 28.738 -0.008 0.000 0.906 122 Q HN 0.599 nan 8.270 nan 0.000 0.426 123 Q N 0.215 119.939 119.800 -0.128 0.000 2.247 123 Q HA 0.041 4.384 4.340 0.004 0.000 0.205 123 Q C -0.307 175.469 176.000 -0.374 0.000 0.896 123 Q CA 0.121 55.812 55.803 -0.187 0.000 0.950 123 Q CB 0.283 28.944 28.738 -0.129 0.000 1.054 123 Q HN 0.307 nan 8.270 nan 0.000 0.482 124 K N 0.272 120.307 120.400 -0.609 0.000 2.971 124 K HA -0.228 4.094 4.320 0.004 0.000 0.265 124 K C 0.080 175.903 176.600 -1.295 0.000 1.052 124 K CA 0.829 56.156 56.287 -1.599 0.000 0.780 124 K CB -1.630 30.037 32.500 -1.388 0.000 1.214 124 K HN 0.195 nan 8.250 nan 0.000 0.478 125 R N 0.661 120.861 120.500 -0.499 0.000 4.779 125 R HA 0.081 4.423 4.340 0.004 0.000 0.217 125 R C 0.990 177.348 176.300 0.097 0.000 1.934 125 R CA -0.044 55.945 56.100 -0.186 0.000 1.623 125 R CB -0.551 29.694 30.300 -0.092 0.000 1.364 125 R HN 0.336 nan 8.270 nan 0.000 0.799 126 W N -0.090 121.206 121.300 -0.006 0.000 2.257 126 W HA -0.399 4.263 4.660 0.004 0.000 0.325 126 W C 1.554 178.087 176.519 0.024 0.000 1.296 126 W CA 0.484 57.835 57.345 0.010 0.000 1.297 126 W CB -0.034 29.437 29.460 0.018 0.000 1.131 126 W HN 0.408 nan 8.180 nan 0.000 0.492 127 D N -0.638 119.928 120.400 0.277 0.000 2.162 127 D HA -0.032 4.610 4.640 0.004 0.000 0.205 127 D C 2.222 178.591 176.300 0.115 0.000 0.964 127 D CA 1.279 55.375 54.000 0.160 0.000 0.847 127 D CB -0.290 40.581 40.800 0.118 0.000 0.988 127 D HN 0.064 nan 8.370 nan 0.000 0.480 128 A N 1.088 123.968 122.820 0.099 0.000 2.019 128 A HA -0.062 4.261 4.320 0.004 0.000 0.219 128 A C 2.201 179.835 177.584 0.083 0.000 1.164 128 A CA 1.915 53.995 52.037 0.072 0.000 0.644 128 A CB -0.316 18.714 19.000 0.049 0.000 0.805 128 A HN 0.249 nan 8.150 nan 0.000 0.449 129 A N -0.480 122.406 122.820 0.110 0.000 1.930 129 A HA 0.353 4.675 4.320 0.004 0.000 0.215 129 A C 2.428 180.081 177.584 0.114 0.000 1.176 129 A CA 1.497 53.598 52.037 0.107 0.000 0.632 129 A CB -0.775 18.300 19.000 0.124 0.000 0.819 129 A HN 0.913 nan 8.150 nan 0.000 0.445 130 A N 0.043 122.940 122.820 0.127 0.000 1.929 130 A HA 0.253 4.576 4.320 0.004 0.000 0.216 130 A C 2.463 180.093 177.584 0.078 0.000 1.176 130 A CA 1.782 53.891 52.037 0.119 0.000 0.628 130 A CB -0.949 18.114 19.000 0.105 0.000 0.816 130 A HN 0.913 nan 8.150 nan 0.000 0.444 131 A N 0.274 123.136 122.820 0.070 0.000 1.851 131 A HA 0.093 4.415 4.320 0.004 0.000 0.216 131 A C 2.556 180.177 177.584 0.061 0.000 1.195 131 A CA 2.556 54.624 52.037 0.051 0.000 0.622 131 A CB -1.372 17.657 19.000 0.049 0.000 0.831 131 A HN 1.141 nan 8.150 nan 0.000 0.444 132 A N -0.044 122.825 122.820 0.081 0.000 1.852 132 A HA -0.213 4.109 4.320 0.004 0.000 0.217 132 A C 2.159 179.830 177.584 0.146 0.000 1.215 132 A CA 2.012 54.112 52.037 0.106 0.000 0.641 132 A CB -1.178 17.890 19.000 0.114 0.000 0.838 132 A HN 0.592 nan 8.150 nan 0.000 0.450 133 L N -0.670 120.662 121.223 0.181 0.000 2.064 133 L HA -0.326 4.016 4.340 0.004 0.000 0.216 133 L C 3.030 179.967 176.870 0.111 0.000 1.077 133 L CA 1.489 56.478 54.840 0.248 0.000 0.766 133 L CB -0.997 41.236 42.059 0.291 0.000 0.890 133 L HN 0.500 nan 8.230 nan 0.000 0.435 134 A N 0.497 123.320 122.820 0.006 0.000 1.896 134 A HA -0.338 3.985 4.320 0.004 0.000 0.220 134 A C 2.535 180.110 177.584 -0.015 0.000 1.206 134 A CA 2.496 54.494 52.037 -0.065 0.000 0.647 134 A CB -1.110 17.867 19.000 -0.039 0.000 0.828 134 A HN 0.466 nan 8.150 nan 0.000 0.455 135 A N -0.857 121.989 122.820 0.044 0.000 2.204 135 A HA 0.268 4.590 4.320 0.004 0.000 0.220 135 A C 1.441 179.082 177.584 0.095 0.000 1.165 135 A CA 1.666 53.741 52.037 0.063 0.000 0.671 135 A CB -1.063 17.980 19.000 0.073 0.000 0.792 135 A HN 1.300 nan 8.150 nan 0.000 0.473 136 A N -1.889 121.027 122.820 0.160 0.000 2.246 136 A HA 0.670 4.992 4.320 0.004 0.000 0.291 136 A C 1.627 179.321 177.584 0.183 0.000 1.103 136 A CA 0.217 52.390 52.037 0.225 0.000 0.844 136 A CB 0.061 19.334 19.000 0.456 0.000 1.136 136 A HN 1.078 nan 8.150 nan 0.000 0.500 137 A N -0.892 122.049 122.820 0.202 0.000 1.933 137 A HA -0.122 4.200 4.320 0.004 0.000 0.218 137 A C 1.805 179.540 177.584 0.252 0.000 1.175 137 A CA 2.023 54.166 52.037 0.175 0.000 0.628 137 A CB -0.944 18.138 19.000 0.137 0.000 0.814 137 A HN 1.280 nan 8.150 nan 0.000 0.444 138 W N 1.026 122.430 121.300 0.174 0.000 2.311 138 W HA -0.207 4.456 4.660 0.004 0.000 0.326 138 W C 2.345 178.934 176.519 0.117 0.000 1.239 138 W CA 2.078 59.529 57.345 0.177 0.000 1.258 138 W CB -1.086 28.539 29.460 0.274 0.000 1.165 138 W HN 0.382 nan 8.180 nan 0.000 0.466 139 A N 1.366 124.036 122.820 -0.249 0.000 1.881 139 A HA -0.230 4.093 4.320 0.004 0.000 0.219 139 A C 2.314 179.792 177.584 -0.175 0.000 1.215 139 A CA 3.777 55.558 52.037 -0.427 0.000 0.648 139 A CB -1.764 17.072 19.000 -0.274 0.000 0.832 139 A HN 0.769 nan 8.150 nan 0.000 0.455 140 A N -0.550 122.242 122.820 -0.048 0.000 1.873 140 A HA 0.063 4.385 4.320 0.004 0.000 0.218 140 A C 2.589 180.183 177.584 0.017 0.000 1.193 140 A CA 2.967 55.000 52.037 -0.007 0.000 0.629 140 A CB -1.387 17.630 19.000 0.028 0.000 0.826 140 A HN 1.408 nan 8.150 nan 0.000 0.447 141 A N -0.760 122.101 122.820 0.069 0.000 1.848 141 A HA -0.038 4.284 4.320 0.004 0.000 0.217 141 A C 1.530 179.171 177.584 0.096 0.000 1.220 141 A CA 2.406 54.509 52.037 0.110 0.000 0.645 141 A CB -1.377 17.743 19.000 0.199 0.000 0.842 141 A HN 1.075 nan 8.150 nan 0.000 0.451 142 T N -3.938 110.687 114.554 0.118 0.000 2.991 142 T HA 0.563 4.915 4.350 0.004 0.000 0.347 142 T C -2.388 172.317 174.700 0.009 0.000 1.122 142 T CA -1.444 60.714 62.100 0.097 0.000 1.062 142 T CB 2.005 70.981 68.868 0.180 0.000 1.043 142 T HN 0.115 nan 8.240 nan 0.000 0.491 143 P HA 0.027 nan 4.420 nan 0.000 0.217 143 P C 1.500 178.738 177.300 -0.104 0.000 1.154 143 P CA 0.623 63.658 63.100 -0.107 0.000 0.841 143 P CB 0.241 31.890 31.700 -0.085 0.000 0.790 144 N N -0.302 118.365 118.700 -0.056 0.000 2.080 144 N HA -0.143 4.599 4.740 0.004 0.000 0.189 144 N C 1.976 177.453 175.510 -0.055 0.000 1.036 144 N CA 0.923 53.935 53.050 -0.062 0.000 0.846 144 N CB -0.386 38.074 38.487 -0.046 0.000 1.015 144 N HN 0.044 nan 8.380 nan 0.000 0.423 145 R N 1.316 121.824 120.500 0.014 0.000 2.097 145 R HA -0.110 4.232 4.340 0.004 0.000 0.236 145 R C 1.873 178.237 176.300 0.107 0.000 1.135 145 R CA 1.708 57.865 56.100 0.094 0.000 0.934 145 R CB -0.441 29.970 30.300 0.184 0.000 0.846 145 R HN 0.158 nan 8.270 nan 0.000 0.431 146 A N 0.243 123.093 122.820 0.051 0.000 2.272 146 A HA -0.151 4.171 4.320 0.004 0.000 0.213 146 A C 1.761 179.153 177.584 -0.321 0.000 1.183 146 A CA 1.374 53.237 52.037 -0.290 0.000 0.719 146 A CB -0.189 18.182 19.000 -1.048 0.000 0.771 146 A HN 0.357 nan 8.150 nan 0.000 0.484 147 K N -1.568 118.733 120.400 -0.165 0.000 2.313 147 K HA 0.180 4.503 4.320 0.004 0.000 0.197 147 K C 2.167 178.683 176.600 -0.139 0.000 1.061 147 K CA 0.275 56.468 56.287 -0.156 0.000 0.980 147 K CB 0.159 32.576 32.500 -0.139 0.000 0.888 147 K HN 0.353 nan 8.250 nan 0.000 0.502 148 R N 0.019 120.431 120.500 -0.147 0.000 2.062 148 R HA 0.015 4.357 4.340 0.004 0.000 0.226 148 R C 1.955 178.203 176.300 -0.086 0.000 1.125 148 R CA 0.882 56.829 56.100 -0.255 0.000 0.966 148 R CB -0.109 29.829 30.300 -0.604 0.000 0.861 148 R HN -0.070 nan 8.270 nan 0.000 0.433 149 V N 1.475 121.419 119.914 0.049 0.000 2.568 149 V HA -0.250 3.873 4.120 0.004 0.000 0.253 149 V C 2.110 178.140 176.094 -0.108 0.000 1.072 149 V CA 1.535 63.848 62.300 0.022 0.000 1.084 149 V CB -0.432 31.515 31.823 0.207 0.000 0.676 149 V HN 0.337 nan 8.190 nan 0.000 0.469 150 I N -0.329 120.244 120.570 0.006 0.000 2.333 150 I HA -0.149 4.023 4.170 0.004 0.000 0.246 150 I C 2.502 178.621 176.117 0.005 0.000 1.106 150 I CA 1.515 62.852 61.300 0.062 0.000 1.411 150 I CB -0.866 37.128 38.000 -0.010 0.000 1.082 150 I HN 0.319 nan 8.210 nan 0.000 0.420 151 T N 0.877 115.395 114.554 -0.060 0.000 2.684 151 T HA -0.159 4.193 4.350 0.004 0.000 0.267 151 T C 1.893 176.530 174.700 -0.105 0.000 1.036 151 T CA 2.201 64.258 62.100 -0.073 0.000 1.148 151 T CB -0.481 68.328 68.868 -0.098 0.000 0.863 151 T HN 0.398 nan 8.240 nan 0.000 0.436 152 T N 1.972 116.433 114.554 -0.154 0.000 2.665 152 T HA -0.112 4.240 4.350 0.004 0.000 0.268 152 T C 1.613 176.132 174.700 -0.302 0.000 1.035 152 T CA 1.223 63.171 62.100 -0.254 0.000 1.151 152 T CB -0.632 68.073 68.868 -0.272 0.000 0.862 152 T HN 0.255 nan 8.240 nan 0.000 0.438 153 F N 1.268 121.111 119.950 -0.178 0.000 2.186 153 F HA 0.119 4.648 4.527 0.003 0.000 0.299 153 F C 2.632 178.190 175.800 -0.403 0.000 1.090 153 F CA 0.248 58.072 58.000 -0.294 0.000 1.307 153 F CB -0.618 38.294 39.000 -0.147 0.000 1.019 153 F HN 0.002 nan 8.300 nan 0.000 0.489 154 R N -0.174 120.301 120.500 -0.041 0.000 2.070 154 R HA -0.164 4.178 4.340 0.004 0.000 0.233 154 R C 2.485 178.682 176.300 -0.171 0.000 1.137 154 R CA 2.200 58.260 56.100 -0.066 0.000 0.945 154 R CB -0.621 29.678 30.300 -0.000 0.000 0.845 154 R HN 0.428 nan 8.270 nan 0.000 0.430 155 T N -3.072 111.381 114.554 -0.167 0.000 2.735 155 T HA 0.047 4.399 4.350 0.004 0.000 0.256 155 T C 1.232 175.784 174.700 -0.246 0.000 1.042 155 T CA 1.260 63.264 62.100 -0.159 0.000 1.147 155 T CB -0.052 68.752 68.868 -0.106 0.000 0.865 155 T HN 0.441 nan 8.240 nan 0.000 0.421 156 G N 1.281 109.897 108.800 -0.307 0.000 2.203 156 G HA2 0.006 3.968 3.960 0.004 0.000 0.231 156 G HA3 0.006 3.968 3.960 0.004 0.000 0.231 156 G C 0.186 174.920 174.900 -0.278 0.000 1.058 156 G CA 0.622 45.521 45.100 -0.335 0.000 0.781 156 G HN 1.641 nan 8.290 nan 0.000 0.496 157 T N -3.901 110.483 114.554 -0.283 0.000 2.942 157 T HA 0.472 4.825 4.350 0.004 0.000 0.327 157 T C 0.086 174.690 174.700 -0.161 0.000 1.360 157 T CA -0.538 61.428 62.100 -0.224 0.000 1.055 157 T CB 0.776 69.596 68.868 -0.081 0.000 1.261 157 T HN 0.567 nan 8.240 nan 0.000 0.485 158 W N 1.878 123.182 121.300 0.006 0.000 3.278 158 W HA 0.212 4.874 4.660 0.003 0.000 0.375 158 W C 0.484 177.034 176.519 0.053 0.000 1.110 158 W CA -0.625 56.752 57.345 0.053 0.000 1.814 158 W CB -0.152 29.325 29.460 0.028 0.000 0.899 158 W HN 0.753 nan 8.180 nan 0.000 0.774 159 D N 0.444 120.951 120.400 0.178 0.000 2.183 159 D HA -0.128 4.514 4.640 0.004 0.000 0.203 159 D C 2.243 178.576 176.300 0.054 0.000 0.969 159 D CA 1.209 55.265 54.000 0.094 0.000 0.842 159 D CB -0.409 40.409 40.800 0.031 0.000 0.957 159 D HN 0.198 nan 8.370 nan 0.000 0.484 160 A N -0.850 121.984 122.820 0.023 0.000 2.168 160 A HA -0.067 4.255 4.320 0.004 0.000 0.215 160 A C 0.924 178.323 177.584 -0.308 0.000 1.152 160 A CA 0.795 52.717 52.037 -0.191 0.000 0.716 160 A CB -0.354 18.434 19.000 -0.352 0.000 0.794 160 A HN 0.294 nan 8.150 nan 0.000 0.465 161 Y N -0.358 119.991 120.300 0.082 0.000 2.448 161 Y HA 0.158 4.710 4.550 0.004 0.000 0.257 161 Y C 1.025 176.914 175.900 -0.017 0.000 1.089 161 Y CA -0.325 57.796 58.100 0.035 0.000 1.245 161 Y CB 0.354 38.850 38.460 0.060 0.000 1.282 161 Y HN 0.264 nan 8.280 nan 0.000 0.529 162 K N 0.000 120.489 120.400 0.149 0.000 2.780 162 K HA 0.000 4.322 4.320 0.004 0.000 0.191 162 K CA 0.000 56.322 56.287 0.058 0.000 0.838 162 K CB 0.000 32.545 32.500 0.074 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543