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 2aqt_1_A DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEQ EGQLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.574 177.584 -0.017 0.000 1.274 32 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 32 A CB 0.000 19.001 19.000 0.001 0.000 0.831 33 S N 0.456 116.143 115.700 -0.022 0.000 2.615 33 S HA 0.881 5.350 4.470 -0.000 0.000 0.269 33 S C -1.109 173.469 174.600 -0.037 0.000 1.161 33 S CA -0.760 57.418 58.200 -0.037 0.000 0.817 33 S CB 1.285 64.466 63.200 -0.032 0.000 1.131 33 S HN 0.837 nan 8.310 nan 0.000 0.467 34 I N 1.119 121.658 120.570 -0.052 0.000 2.468 34 I HA 0.400 4.570 4.170 -0.000 0.000 0.285 34 I C -0.486 175.612 176.117 -0.032 0.000 1.039 34 I CA -0.254 61.021 61.300 -0.041 0.000 1.074 34 I CB 1.919 39.888 38.000 -0.051 0.000 1.228 34 I HN 0.825 nan 8.210 nan 0.000 0.436 35 E N 6.695 126.886 120.200 -0.015 0.000 2.046 35 E HA 0.372 4.721 4.350 -0.000 0.000 0.279 35 E C -1.296 175.308 176.600 0.006 0.000 0.989 35 E CA -0.544 55.855 56.400 -0.001 0.000 0.798 35 E CB 1.199 30.899 29.700 0.000 0.000 1.086 35 E HN 0.352 nan 8.360 nan 0.000 0.399 36 V N 5.671 125.599 119.914 0.023 0.000 2.406 36 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 36 V C 0.200 176.314 176.094 0.034 0.000 1.043 36 V CA -0.586 61.732 62.300 0.030 0.000 0.915 36 V CB 1.155 33.013 31.823 0.057 0.000 0.988 36 V HN 0.617 nan 8.190 nan 0.000 0.466 37 K N 3.765 124.176 120.400 0.018 0.000 2.297 37 K HA 0.521 4.841 4.320 -0.000 0.000 0.286 37 K C -0.805 175.803 176.600 0.015 0.000 1.053 37 K CA -0.317 55.978 56.287 0.013 0.000 0.940 37 K CB 1.495 33.996 32.500 0.003 0.000 1.019 37 K HN 0.460 nan 8.250 nan 0.000 0.475 38 V N 3.767 123.691 119.914 0.015 0.000 2.513 38 V HA 0.236 4.356 4.120 -0.000 0.000 0.299 38 V C -0.363 175.725 176.094 -0.011 0.000 1.035 38 V CA -0.853 61.453 62.300 0.010 0.000 0.889 38 V CB 1.633 33.471 31.823 0.026 0.000 0.988 38 V HN 0.735 nan 8.190 nan 0.000 0.440 39 Q N 2.402 122.189 119.800 -0.022 0.000 2.377 39 Q HA 0.484 4.824 4.340 -0.000 0.000 0.271 39 Q C -0.773 175.200 176.000 -0.045 0.000 1.077 39 Q CA -0.676 55.108 55.803 -0.031 0.000 0.820 39 Q CB 2.775 31.496 28.738 -0.028 0.000 1.347 39 Q HN 0.754 nan 8.270 nan 0.000 0.444 40 Q N 2.445 122.216 119.800 -0.048 0.000 2.304 40 Q HA 0.251 4.591 4.340 -0.000 0.000 0.260 40 Q C -1.205 174.764 176.000 -0.052 0.000 0.965 40 Q CA -0.187 55.581 55.803 -0.058 0.000 0.898 40 Q CB 0.585 29.290 28.738 -0.055 0.000 1.196 40 Q HN 0.559 nan 8.270 nan 0.000 0.402 41 L N 4.008 125.195 121.223 -0.059 0.000 2.290 41 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 41 L C -0.268 176.577 176.870 -0.041 0.000 1.078 41 L CA -0.224 54.585 54.840 -0.051 0.000 0.815 41 L CB 0.917 42.938 42.059 -0.064 0.000 1.162 41 L HN 0.710 nan 8.230 nan 0.000 0.435 42 D N 4.651 125.032 120.400 -0.032 0.000 2.318 42 D HA 0.205 4.845 4.640 -0.000 0.000 0.233 42 D C -2.236 174.051 176.300 -0.021 0.000 1.348 42 D CA -1.159 52.826 54.000 -0.025 0.000 0.983 42 D CB 2.329 43.116 40.800 -0.023 0.000 1.416 42 D HN 0.121 nan 8.370 nan 0.000 0.558 43 P HA -0.079 nan 4.420 nan 0.000 0.218 43 P C 1.534 178.826 177.300 -0.012 0.000 1.149 43 P CA 0.563 63.654 63.100 -0.015 0.000 0.817 43 P CB 0.613 32.305 31.700 -0.014 0.000 0.785 44 V N -0.854 119.053 119.914 -0.012 0.000 2.446 44 V HA -0.097 4.023 4.120 -0.000 0.000 0.244 44 V C 1.524 177.612 176.094 -0.010 0.000 1.039 44 V CA 1.928 64.222 62.300 -0.010 0.000 1.045 44 V CB -1.236 30.582 31.823 -0.008 0.000 0.681 44 V HN 0.056 nan 8.190 nan 0.000 0.459 45 N N -0.157 118.536 118.700 -0.012 0.000 2.322 45 N HA 0.421 5.160 4.740 -0.000 0.000 0.181 45 N C 0.588 176.090 175.510 -0.013 0.000 1.088 45 N CA 0.970 54.013 53.050 -0.012 0.000 0.885 45 N CB 0.933 39.413 38.487 -0.012 0.000 1.013 45 N HN 0.608 nan 8.380 nan 0.000 0.472 46 G N 0.421 109.212 108.800 -0.015 0.000 2.885 46 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.685 46 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.685 46 G C -1.217 173.672 174.900 -0.019 0.000 1.216 46 G CA -1.021 44.070 45.100 -0.016 0.000 0.790 46 G HN 0.027 nan 8.290 nan 0.000 0.631 47 N N 0.305 118.993 118.700 -0.021 0.000 2.415 47 N HA 0.515 5.254 4.740 -0.000 0.000 0.248 47 N C 0.208 175.704 175.510 -0.023 0.000 1.271 47 N CA 0.196 53.231 53.050 -0.025 0.000 0.913 47 N CB 1.341 39.812 38.487 -0.026 0.000 1.129 47 N HN 0.770 nan 8.380 nan 0.000 0.444 48 K N 0.386 120.770 120.400 -0.026 0.000 2.468 48 K HA 0.254 4.574 4.320 -0.000 0.000 0.252 48 K C -1.646 174.938 176.600 -0.025 0.000 0.932 48 K CA -0.638 55.635 56.287 -0.024 0.000 0.794 48 K CB 1.098 33.583 32.500 -0.025 0.000 1.241 48 K HN 0.276 nan 8.250 nan 0.000 0.428 49 D N 2.558 122.945 120.400 -0.021 0.000 2.425 49 D HA 0.023 4.662 4.640 -0.000 0.000 0.247 49 D C 0.700 176.987 176.300 -0.023 0.000 1.147 49 D CA 0.232 54.221 54.000 -0.019 0.000 0.879 49 D CB 1.175 41.967 40.800 -0.014 0.000 1.179 49 D HN 0.356 nan 8.370 nan 0.000 0.456 50 V N -0.317 119.582 119.914 -0.025 0.000 3.432 50 V HA 0.601 4.720 4.120 -0.000 0.000 0.298 50 V C 0.848 176.928 176.094 -0.023 0.000 1.464 50 V CA 0.524 62.806 62.300 -0.031 0.000 1.046 50 V CB 0.014 31.809 31.823 -0.048 0.000 0.887 50 V HN 0.746 nan 8.190 nan 0.000 0.441 51 G N 0.993 109.785 108.800 -0.012 0.000 2.255 51 G HA2 0.307 4.267 3.960 -0.000 0.000 0.216 51 G HA3 0.307 4.267 3.960 -0.000 0.000 0.216 51 G C -0.224 174.682 174.900 0.009 0.000 1.307 51 G CA 0.406 45.504 45.100 -0.003 0.000 1.162 51 G HN 1.401 nan 8.290 nan 0.000 0.494 52 T N -3.263 111.303 114.554 0.020 0.000 2.838 52 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 52 T C -1.248 173.493 174.700 0.069 0.000 1.113 52 T CA -0.264 61.859 62.100 0.039 0.000 1.008 52 T CB 2.116 71.002 68.868 0.030 0.000 1.259 52 T HN 1.605 nan 8.240 nan 0.000 0.520 53 V N 1.385 121.359 119.914 0.099 0.000 2.524 53 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 53 V C -0.346 175.814 176.094 0.110 0.000 1.035 53 V CA -0.651 61.748 62.300 0.166 0.000 0.867 53 V CB 1.910 33.915 31.823 0.303 0.000 1.004 53 V HN 1.165 nan 8.190 nan 0.000 0.426 54 T N 6.538 121.138 114.554 0.077 0.000 2.767 54 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 54 T C -0.157 174.503 174.700 -0.066 0.000 0.973 54 T CA -0.100 62.005 62.100 0.009 0.000 0.996 54 T CB 0.788 69.662 68.868 0.009 0.000 0.927 54 T HN 0.399 nan 8.240 nan 0.000 0.456 55 I N 3.906 124.380 120.570 -0.159 0.000 2.354 55 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 55 I C 0.650 176.637 176.117 -0.218 0.000 0.989 55 I CA -0.680 60.407 61.300 -0.356 0.000 1.188 55 I CB 1.513 39.223 38.000 -0.483 0.000 1.342 55 I HN 0.662 nan 8.210 nan 0.000 0.457 56 T N 1.182 115.614 114.554 -0.203 0.000 2.883 56 T HA 0.530 4.880 4.350 -0.000 0.000 0.296 56 T C -0.686 173.958 174.700 -0.092 0.000 1.117 56 T CA -1.073 60.964 62.100 -0.105 0.000 1.006 56 T CB 1.969 70.806 68.868 -0.052 0.000 1.191 56 T HN 0.489 nan 8.240 nan 0.000 0.508 57 E N 0.935 121.104 120.200 -0.052 0.000 2.204 57 E HA 0.594 4.944 4.350 -0.000 0.000 0.276 57 E C -0.214 176.377 176.600 -0.015 0.000 0.974 57 E CA -0.885 55.491 56.400 -0.041 0.000 0.815 57 E CB 1.645 31.321 29.700 -0.041 0.000 1.119 57 E HN 0.804 nan 8.360 nan 0.000 0.393 58 S N 1.683 117.383 115.700 -0.000 0.000 2.709 58 S HA 0.302 4.772 4.470 -0.000 0.000 0.302 58 S C 0.462 175.052 174.600 -0.016 0.000 1.127 58 S CA -0.917 57.302 58.200 0.032 0.000 0.905 58 S CB 1.079 64.342 63.200 0.104 0.000 1.151 58 S HN 0.404 nan 8.310 nan 0.000 0.510 59 N N -0.279 118.398 118.700 -0.039 0.000 2.571 59 N HA 0.054 4.794 4.740 -0.000 0.000 0.189 59 N C -0.296 174.900 175.510 -0.523 0.000 1.154 59 N CA 0.852 53.745 53.050 -0.262 0.000 0.907 59 N CB -0.431 37.861 38.487 -0.325 0.000 0.977 59 N HN 0.667 nan 8.380 nan 0.000 0.449 60 Y N -0.903 119.401 120.300 0.006 0.000 2.588 60 Y HA 0.435 4.984 4.550 -0.000 0.000 0.247 60 Y C 1.323 177.240 175.900 0.029 0.000 1.157 60 Y CA -0.133 57.978 58.100 0.018 0.000 1.215 60 Y CB 0.872 39.349 38.460 0.028 0.000 1.245 60 Y HN -0.036 nan 8.280 nan 0.000 0.534 61 G N -0.107 108.745 108.800 0.087 0.000 2.353 61 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.424 61 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.424 61 G C -1.487 173.459 174.900 0.077 0.000 1.320 61 G CA -1.301 43.846 45.100 0.077 0.000 0.995 61 G HN -0.011 nan 8.290 nan 0.000 0.580 62 L N 0.111 121.392 121.223 0.097 0.000 2.410 62 L HA 0.474 4.813 4.340 -0.000 0.000 0.273 62 L C 0.444 177.383 176.870 0.114 0.000 1.152 62 L CA -0.665 54.199 54.840 0.040 0.000 0.855 62 L CB 1.073 43.138 42.059 0.010 0.000 1.129 62 L HN 0.367 nan 8.230 nan 0.000 0.463 63 V N 3.837 123.745 119.914 -0.010 0.000 2.398 63 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 63 V C -0.384 175.687 176.094 -0.039 0.000 1.026 63 V CA -0.400 61.960 62.300 0.101 0.000 0.868 63 V CB 1.416 33.288 31.823 0.082 0.000 0.982 63 V HN 0.336 nan 8.190 nan 0.000 0.443 64 F N 2.242 122.273 119.950 0.136 0.000 2.361 64 F HA 0.470 4.996 4.527 -0.001 0.000 0.364 64 F C 0.782 176.687 175.800 0.175 0.000 1.117 64 F CA -0.445 57.659 58.000 0.174 0.000 1.071 64 F CB 1.540 40.700 39.000 0.267 0.000 1.188 64 F HN 0.326 nan 8.300 nan 0.000 0.464 65 T N 5.935 120.620 114.554 0.218 0.000 2.801 65 T HA 0.329 4.679 4.350 -0.000 0.000 0.306 65 T C -2.538 172.246 174.700 0.141 0.000 1.020 65 T CA -1.412 60.780 62.100 0.153 0.000 0.948 65 T CB 1.085 70.004 68.868 0.085 0.000 0.962 65 T HN 0.225 nan 8.240 nan 0.000 0.465 66 P HA 0.445 nan 4.420 nan 0.000 0.279 66 P C -0.864 176.460 177.300 0.040 0.000 1.252 66 P CA -0.398 62.747 63.100 0.074 0.000 0.811 66 P CB 1.116 32.816 31.700 0.000 0.000 1.035 67 D N 1.510 121.926 120.400 0.027 0.000 2.823 67 D HA 0.347 4.986 4.640 -0.000 0.000 0.255 67 D C -1.057 175.244 176.300 0.002 0.000 1.257 67 D CA -0.104 53.905 54.000 0.014 0.000 0.803 67 D CB -0.491 40.320 40.800 0.019 0.000 1.384 67 D HN 0.181 nan 8.370 nan 0.000 0.541 68 L N 1.340 122.554 121.223 -0.015 0.000 2.319 68 L HA 0.659 4.999 4.340 -0.000 0.000 0.267 68 L C 0.118 176.967 176.870 -0.034 0.000 1.011 68 L CA -0.831 53.991 54.840 -0.031 0.000 0.818 68 L CB 2.027 44.051 42.059 -0.058 0.000 1.316 68 L HN 0.202 nan 8.230 nan 0.000 0.432 69 Q N -0.274 119.504 119.800 -0.038 0.000 2.565 69 Q HA 0.627 4.967 4.340 -0.000 0.000 0.294 69 Q C 0.181 176.154 176.000 -0.045 0.000 1.005 69 Q CA -0.495 55.287 55.803 -0.035 0.000 0.771 69 Q CB 1.950 30.674 28.738 -0.022 0.000 1.486 69 Q HN 0.749 nan 8.270 nan 0.000 0.422 70 G N 0.234 109.008 108.800 -0.043 0.000 2.160 70 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.251 70 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.251 70 G C -0.377 174.485 174.900 -0.063 0.000 1.008 70 G CA 0.614 45.685 45.100 -0.047 0.000 0.724 70 G HN 0.395 nan 8.290 nan 0.000 0.514 71 L N 0.152 121.329 121.223 -0.077 0.000 2.332 71 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 71 L C 0.886 177.716 176.870 -0.065 0.000 1.016 71 L CA -0.989 53.785 54.840 -0.110 0.000 0.809 71 L CB 1.681 43.628 42.059 -0.186 0.000 1.280 71 L HN 0.091 nan 8.230 nan 0.000 0.447 72 S N 0.540 116.218 115.700 -0.037 0.000 2.549 72 S HA 0.070 4.539 4.470 -0.000 0.000 0.279 72 S C -0.171 174.526 174.600 0.161 0.000 1.321 72 S CA -0.557 57.676 58.200 0.054 0.000 1.054 72 S CB 0.431 63.700 63.200 0.114 0.000 0.899 72 S HN 0.595 nan 8.310 nan 0.000 0.497 73 E N 1.820 122.052 120.200 0.054 0.000 2.398 73 E HA 0.483 4.833 4.350 -0.000 0.000 0.263 73 E C 0.529 177.161 176.600 0.053 0.000 1.046 73 E CA -0.388 56.043 56.400 0.052 0.000 0.908 73 E CB 0.315 29.999 29.700 -0.026 0.000 0.963 73 E HN 0.774 nan 8.360 nan 0.000 0.431 74 G N 1.188 110.002 108.800 0.023 0.000 2.353 74 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.615 74 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.615 74 G C -1.109 173.695 174.900 -0.160 0.000 1.280 74 G CA -0.698 44.344 45.100 -0.097 0.000 1.000 74 G HN 0.531 nan 8.290 nan 0.000 0.516 75 L N 1.487 122.579 121.223 -0.219 0.000 2.305 75 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 75 L C 0.189 176.853 176.870 -0.344 0.000 1.085 75 L CA -0.746 53.997 54.840 -0.161 0.000 0.813 75 L CB 1.090 43.107 42.059 -0.070 0.000 1.157 75 L HN 0.546 nan 8.230 nan 0.000 0.436 76 H N 1.806 120.849 119.070 -0.044 0.000 2.637 76 H HA 0.256 4.812 4.556 -0.000 0.000 0.363 76 H C 0.032 175.340 175.328 -0.034 0.000 1.131 76 H CA -0.739 55.289 56.048 -0.034 0.000 1.183 76 H CB 2.052 31.781 29.762 -0.056 0.000 1.637 76 H HN 0.738 nan 8.280 nan 0.000 0.531 77 G N 1.557 110.421 108.800 0.108 0.000 2.353 77 G HA2 0.140 4.099 3.960 -0.000 0.000 0.239 77 G HA3 0.140 4.099 3.960 -0.000 0.000 0.239 77 G C -0.968 173.881 174.900 -0.084 0.000 1.295 77 G CA 0.201 45.274 45.100 -0.044 0.000 0.884 77 G HN 0.334 nan 8.290 nan 0.000 0.537 78 F N 2.927 122.527 119.950 -0.583 0.000 2.612 78 F HA 0.498 5.025 4.527 -0.000 0.000 0.332 78 F C -0.419 175.060 175.800 -0.535 0.000 1.167 78 F CA -1.264 56.485 58.000 -0.419 0.000 0.970 78 F CB 1.149 40.036 39.000 -0.189 0.000 1.234 78 F HN 0.660 nan 8.300 nan 0.000 0.453 79 H N 4.675 123.732 119.070 -0.023 0.000 2.980 79 H HA 0.588 5.144 4.556 -0.000 0.000 0.367 79 H C -0.989 174.275 175.328 -0.107 0.000 1.206 79 H CA -1.192 54.750 56.048 -0.177 0.000 1.126 79 H CB 1.889 31.445 29.762 -0.344 0.000 1.838 79 H HN 0.195 nan 8.280 nan 0.000 0.552 80 I N 2.520 123.100 120.570 0.017 0.000 2.342 80 I HA 0.133 4.302 4.170 -0.000 0.000 0.291 80 I C 0.391 176.597 176.117 0.149 0.000 1.010 80 I CA 0.096 61.434 61.300 0.063 0.000 1.308 80 I CB 0.159 38.196 38.000 0.061 0.000 1.400 80 I HN 0.602 nan 8.210 nan 0.000 0.488 81 H N 4.621 123.722 119.070 0.052 0.000 2.525 81 H HA 0.155 4.711 4.556 -0.000 0.000 0.340 81 H C 0.797 176.189 175.328 0.106 0.000 1.168 81 H CA -0.478 55.637 56.048 0.111 0.000 1.247 81 H CB 2.171 32.001 29.762 0.113 0.000 1.568 81 H HN 0.592 nan 8.280 nan 0.000 0.536 82 E N 1.675 122.022 120.200 0.247 0.000 2.058 82 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 82 E C -0.276 176.497 176.600 0.288 0.000 0.997 82 E CA 0.867 57.438 56.400 0.284 0.000 0.801 82 E CB 0.065 29.923 29.700 0.264 0.000 0.746 82 E HN 0.399 nan 8.360 nan 0.000 0.450 83 N N 2.188 121.001 118.700 0.188 0.000 2.524 83 N HA 0.148 4.888 4.740 -0.000 0.000 0.283 83 N C -2.245 173.297 175.510 0.054 0.000 1.142 83 N CA -1.977 51.136 53.050 0.104 0.000 0.984 83 N CB 1.063 39.596 38.487 0.077 0.000 1.155 83 N HN 0.123 nan 8.380 nan 0.000 0.467 84 P HA 0.102 nan 4.420 nan 0.000 0.212 84 P C -0.757 176.529 177.300 -0.024 0.000 1.816 84 P CA 0.042 63.117 63.100 -0.042 0.000 0.944 84 P CB 0.063 31.703 31.700 -0.099 0.000 1.896 85 S N 0.082 115.778 115.700 -0.007 0.000 2.541 85 S HA 0.405 4.875 4.470 -0.000 0.000 0.271 85 S C -0.095 174.494 174.600 -0.018 0.000 1.133 85 S CA -0.394 57.799 58.200 -0.011 0.000 0.876 85 S CB 0.927 64.125 63.200 -0.003 0.000 1.105 85 S HN 0.214 nan 8.310 nan 0.000 0.470 86 c N 2.938 121.521 118.600 -0.027 0.000 3.115 86 c HA 0.439 5.008 4.570 -0.000 0.000 0.277 86 c C 0.232 174.299 174.090 -0.037 0.000 1.460 86 c CA -0.527 55.776 56.329 -0.043 0.000 1.789 86 c CB -1.164 41.318 42.510 -0.046 0.000 2.674 86 c HN 0.719 nan 8.230 nan 0.000 0.582 87 E N 3.287 123.472 120.200 -0.024 0.000 2.373 87 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 87 E C -2.101 174.488 176.600 -0.017 0.000 1.073 87 E CA -1.444 54.945 56.400 -0.019 0.000 0.894 87 E CB 0.461 30.155 29.700 -0.012 0.000 1.008 87 E HN 0.287 nan 8.360 nan 0.000 0.420 88 P HA 0.293 nan 4.420 nan 0.000 0.282 88 P C -0.732 176.566 177.300 -0.004 0.000 1.287 88 P CA -0.445 62.648 63.100 -0.012 0.000 0.792 88 P CB 1.309 33.002 31.700 -0.013 0.000 1.163 89 K N -0.464 119.936 120.400 -0.000 0.000 2.562 89 K HA 0.232 4.551 4.320 -0.000 0.000 0.267 89 K C -0.681 175.922 176.600 0.005 0.000 0.938 89 K CA -0.675 55.615 56.287 0.004 0.000 0.840 89 K CB 1.851 34.357 32.500 0.010 0.000 1.390 89 K HN 0.370 nan 8.250 nan 0.000 0.428 90 E N 2.161 122.363 120.200 0.004 0.000 2.299 90 E HA 0.021 4.371 4.350 -0.000 0.000 0.272 90 E C -0.840 175.763 176.600 0.006 0.000 1.043 90 E CA 0.368 56.770 56.400 0.004 0.000 0.895 90 E CB 1.208 30.910 29.700 0.003 0.000 1.011 90 E HN 0.274 nan 8.360 nan 0.000 0.432 91 Q N 2.410 122.214 119.800 0.006 0.000 2.533 91 Q HA 0.133 4.473 4.340 -0.000 0.000 0.251 91 Q C -1.449 174.554 176.000 0.006 0.000 0.966 91 Q CA -0.152 55.655 55.803 0.007 0.000 0.714 91 Q CB 0.585 29.329 28.738 0.010 0.000 1.284 91 Q HN 0.438 nan 8.270 nan 0.000 0.478 92 E N 1.861 122.064 120.200 0.004 0.000 2.442 92 E HA -0.199 4.151 4.350 -0.000 0.000 0.177 92 E C 0.078 176.680 176.600 0.003 0.000 1.505 92 E CA 0.496 56.898 56.400 0.003 0.000 0.662 92 E CB -1.155 28.547 29.700 0.003 0.000 1.117 92 E HN 1.076 nan 8.360 nan 0.000 0.375 93 G N 2.061 110.862 108.800 0.002 0.000 2.422 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.301 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.301 93 G C 0.065 174.966 174.900 0.001 0.000 0.981 93 G CA 1.471 46.572 45.100 0.002 0.000 0.994 93 G HN 0.583 nan 8.290 nan 0.000 0.514 94 Q N -1.292 118.510 119.800 0.002 0.000 2.444 94 Q HA 0.488 4.827 4.340 -0.000 0.000 0.239 94 Q C -0.607 175.395 176.000 0.002 0.000 0.853 94 Q CA -1.034 54.770 55.803 0.002 0.000 0.856 94 Q CB 0.628 29.367 28.738 0.002 0.000 1.413 94 Q HN 0.591 nan 8.270 nan 0.000 0.437 95 L N 3.585 124.808 121.223 0.000 0.000 2.742 95 L HA 0.299 4.638 4.340 -0.000 0.000 0.275 95 L C -0.760 176.109 176.870 -0.002 0.000 1.141 95 L CA 1.220 56.060 54.840 -0.001 0.000 0.987 95 L CB 0.119 42.176 42.059 -0.003 0.000 1.319 95 L HN 0.778 nan 8.230 nan 0.000 0.478 96 T N 5.266 119.820 114.554 0.001 0.000 2.780 96 T HA 0.556 4.905 4.350 -0.000 0.000 0.294 96 T C 0.450 175.146 174.700 -0.006 0.000 0.949 96 T CA -0.114 61.986 62.100 0.001 0.000 1.074 96 T CB 0.937 69.811 68.868 0.009 0.000 0.910 96 T HN 0.849 nan 8.240 nan 0.000 0.501 97 A N 2.463 125.275 122.820 -0.014 0.000 2.511 97 A HA 0.505 4.825 4.320 -0.000 0.000 0.242 97 A C 1.645 179.203 177.584 -0.043 0.000 1.069 97 A CA 0.172 52.191 52.037 -0.029 0.000 0.763 97 A CB -0.822 18.156 19.000 -0.037 0.000 1.001 97 A HN 1.616 nan 8.150 nan 0.000 0.498 98 G N 1.269 110.038 108.800 -0.052 0.000 2.180 98 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.263 98 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.263 98 G C 0.715 175.586 174.900 -0.048 0.000 0.989 98 G CA 0.706 45.763 45.100 -0.072 0.000 0.692 98 G HN 0.810 nan 8.290 nan 0.000 0.526 99 L N 0.108 121.323 121.223 -0.013 0.000 2.275 99 L HA 0.035 4.375 4.340 -0.000 0.000 0.215 99 L C 2.906 179.793 176.870 0.027 0.000 1.119 99 L CA 1.236 56.087 54.840 0.019 0.000 0.790 99 L CB -0.653 41.419 42.059 0.023 0.000 0.919 99 L HN 0.366 nan 8.230 nan 0.000 0.443 100 G N -0.238 108.569 108.800 0.011 0.000 2.586 100 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 100 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 100 G C 1.584 176.503 174.900 0.032 0.000 1.128 100 G CA 0.698 45.809 45.100 0.017 0.000 0.774 100 G HN 0.467 nan 8.290 nan 0.000 0.543 101 A N -0.402 122.438 122.820 0.034 0.000 2.169 101 A HA 0.518 4.838 4.320 -0.000 0.000 0.212 101 A C 1.763 179.446 177.584 0.166 0.000 1.153 101 A CA 1.333 53.411 52.037 0.070 0.000 0.756 101 A CB -0.459 18.533 19.000 -0.013 0.000 0.813 101 A HN 1.670 nan 8.150 nan 0.000 0.471 102 G N -1.680 107.211 108.800 0.151 0.000 2.645 102 G HA2 0.180 4.140 3.960 -0.000 0.000 0.239 102 G HA3 0.180 4.140 3.960 -0.000 0.000 0.239 102 G C 0.561 175.614 174.900 0.254 0.000 1.331 102 G CA -0.222 44.973 45.100 0.159 0.000 0.890 102 G HN 1.374 nan 8.290 nan 0.000 0.572 103 G N -1.982 106.896 108.800 0.129 0.000 2.525 103 G HA2 0.576 4.535 3.960 -0.000 0.000 0.287 103 G HA3 0.576 4.535 3.960 -0.000 0.000 0.287 103 G C 0.091 174.906 174.900 -0.141 0.000 1.350 103 G CA -0.042 45.065 45.100 0.011 0.000 1.039 103 G HN 0.906 nan 8.290 nan 0.000 0.513 104 H N -1.218 117.502 119.070 -0.583 0.000 2.928 104 H HA 0.002 4.557 4.556 -0.001 0.000 0.338 104 H C -0.428 174.704 175.328 -0.327 0.000 1.047 104 H CA -0.671 54.980 56.048 -0.662 0.000 1.435 104 H CB 0.933 30.227 29.762 -0.780 0.000 1.428 104 H HN 0.455 nan 8.280 nan 0.000 0.590 105 W N 4.487 125.651 121.300 -0.227 0.000 2.505 105 W HA -0.034 4.626 4.660 -0.000 0.000 0.332 105 W C -0.264 176.170 176.519 -0.141 0.000 1.434 105 W CA -0.270 56.961 57.345 -0.190 0.000 1.320 105 W CB -0.088 29.213 29.460 -0.265 0.000 1.363 105 W HN 0.565 nan 8.180 nan 0.000 0.565 106 D N 8.119 128.336 120.400 -0.304 0.000 2.656 106 D HA 0.219 4.858 4.640 -0.000 0.000 0.303 106 D C -1.228 174.858 176.300 -0.358 0.000 1.199 106 D CA -1.332 52.486 54.000 -0.304 0.000 0.797 106 D CB 0.798 41.549 40.800 -0.082 0.000 1.170 106 D HN 0.178 nan 8.370 nan 0.000 0.509 107 P HA -0.100 nan 4.420 nan 0.000 0.222 107 P C 0.673 177.831 177.300 -0.236 0.000 1.147 107 P CA 0.617 63.472 63.100 -0.407 0.000 0.790 107 P CB 0.438 31.785 31.700 -0.588 0.000 0.780 108 K N -0.947 119.304 120.400 -0.248 0.000 2.374 108 K HA 0.226 4.545 4.320 -0.000 0.000 0.196 108 K C 1.007 177.550 176.600 -0.096 0.000 1.023 108 K CA 0.525 56.724 56.287 -0.145 0.000 1.103 108 K CB -0.064 32.349 32.500 -0.144 0.000 0.848 108 K HN 0.126 nan 8.250 nan 0.000 0.528 109 G N 1.773 110.519 108.800 -0.090 0.000 2.246 109 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 109 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 109 G C 0.839 175.718 174.900 -0.035 0.000 1.055 109 G CA 0.379 45.451 45.100 -0.047 0.000 0.851 109 G HN 0.378 nan 8.290 nan 0.000 0.500 110 A N 0.009 122.805 122.820 -0.039 0.000 1.972 110 A HA 0.238 4.558 4.320 -0.000 0.000 0.219 110 A C 1.835 179.386 177.584 -0.054 0.000 1.169 110 A CA 2.127 54.128 52.037 -0.061 0.000 0.635 110 A CB -0.326 18.613 19.000 -0.102 0.000 0.810 110 A HN 1.391 nan 8.150 nan 0.000 0.446 111 K N -1.112 119.298 120.400 0.016 0.000 3.071 111 K HA -0.218 4.102 4.320 -0.000 0.000 0.265 111 K C -0.222 176.351 176.600 -0.045 0.000 1.060 111 K CA 1.133 57.443 56.287 0.038 0.000 0.767 111 K CB -1.822 30.680 32.500 0.003 0.000 1.241 111 K HN 1.011 nan 8.250 nan 0.000 0.486 112 Q N -1.345 118.281 119.800 -0.289 0.000 2.503 112 Q HA 0.300 4.640 4.340 -0.000 0.000 0.268 112 Q C -1.366 174.106 176.000 -0.879 0.000 0.982 112 Q CA -1.160 54.405 55.803 -0.397 0.000 0.907 112 Q CB 1.012 29.623 28.738 -0.212 0.000 1.467 112 Q HN 0.251 nan 8.270 nan 0.000 0.394 113 H N 0.707 119.407 119.070 -0.616 0.000 2.610 113 H HA 0.774 5.330 4.556 -0.000 0.000 0.336 113 H C -0.186 174.971 175.328 -0.286 0.000 1.087 113 H CA 1.446 57.235 56.048 -0.432 0.000 1.405 113 H CB 1.440 31.121 29.762 -0.135 0.000 1.460 113 H HN 0.896 nan 8.280 nan 0.000 0.538 114 G N 2.557 110.903 108.800 -0.756 0.000 2.846 114 G HA2 0.200 4.160 3.960 -0.000 0.000 0.299 114 G HA3 0.200 4.160 3.960 -0.000 0.000 0.299 114 G C -1.550 172.941 174.900 -0.682 0.000 1.242 114 G CA -0.750 44.009 45.100 -0.568 0.000 0.800 114 G HN 0.487 nan 8.290 nan 0.000 0.538 115 Y N 0.394 120.355 120.300 -0.566 0.000 2.300 115 Y HA 0.351 4.901 4.550 -0.000 0.000 0.328 115 Y C -1.197 174.090 175.900 -1.022 0.000 1.270 115 Y CA -1.402 56.022 58.100 -1.126 0.000 1.352 115 Y CB 1.403 39.044 38.460 -1.365 0.000 1.286 115 Y HN 0.203 nan 8.280 nan 0.000 0.536 116 P HA -0.133 nan 4.420 nan 0.000 0.220 116 P C 0.004 177.160 177.300 -0.241 0.000 1.148 116 P CA 1.533 64.331 63.100 -0.504 0.000 0.803 116 P CB -0.018 31.468 31.700 -0.356 0.000 0.782 117 W N -0.770 120.526 121.300 -0.007 0.000 3.194 117 W HA 0.409 5.069 4.660 -0.000 0.000 0.408 117 W C 0.072 176.584 176.519 -0.011 0.000 1.072 117 W CA -0.606 56.732 57.345 -0.011 0.000 1.953 117 W CB -1.113 28.324 29.460 -0.039 0.000 1.091 117 W HN -0.110 nan 8.180 nan 0.000 0.699 118 Q N 1.777 121.532 119.800 -0.074 0.000 2.347 118 Q HA 0.103 4.443 4.340 -0.000 0.000 0.262 118 Q C 0.674 176.652 176.000 -0.037 0.000 0.980 118 Q CA -0.312 55.479 55.803 -0.020 0.000 0.867 118 Q CB 1.223 29.929 28.738 -0.053 0.000 1.242 118 Q HN 0.040 nan 8.270 nan 0.000 0.453 119 D N 2.656 123.054 120.400 -0.003 0.000 2.178 119 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 119 D C 0.169 176.439 176.300 -0.050 0.000 0.980 119 D CA 1.196 55.184 54.000 -0.020 0.000 0.842 119 D CB 0.306 41.105 40.800 -0.001 0.000 0.948 119 D HN 0.676 nan 8.370 nan 0.000 0.472 120 D N -0.111 120.256 120.400 -0.056 0.000 2.889 120 D HA 0.340 4.979 4.640 -0.000 0.000 0.243 120 D C -0.133 176.092 176.300 -0.125 0.000 1.270 120 D CA -0.427 53.527 54.000 -0.076 0.000 0.838 120 D CB -0.031 40.735 40.800 -0.057 0.000 1.040 120 D HN -0.024 nan 8.370 nan 0.000 0.480 121 A N -0.151 122.577 122.820 -0.153 0.000 2.387 121 A HA 0.538 4.857 4.320 -0.000 0.000 0.303 121 A C -0.604 176.867 177.584 -0.189 0.000 1.145 121 A CA -0.922 50.966 52.037 -0.248 0.000 0.801 121 A CB 0.478 19.313 19.000 -0.276 0.000 1.342 121 A HN 0.368 nan 8.150 nan 0.000 0.440 122 H N 0.105 119.101 119.070 -0.123 0.000 3.094 122 H HA 0.002 4.558 4.556 -0.000 0.000 0.320 122 H C 0.965 176.204 175.328 -0.147 0.000 1.000 122 H CA -0.002 55.978 56.048 -0.113 0.000 1.413 122 H CB 0.485 30.246 29.762 -0.003 0.000 1.405 122 H HN 0.521 nan 8.280 nan 0.000 0.586 123 L N 3.510 124.669 121.223 -0.108 0.000 2.275 123 L HA -0.008 4.332 4.340 -0.000 0.000 0.215 123 L C 2.219 179.089 176.870 0.001 0.000 1.119 123 L CA 1.702 56.440 54.840 -0.171 0.000 0.790 123 L CB -0.447 41.313 42.059 -0.499 0.000 0.919 123 L HN 0.829 nan 8.230 nan 0.000 0.443 124 G N -1.697 107.154 108.800 0.085 0.000 2.920 124 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.208 124 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.208 124 G C 0.006 174.936 174.900 0.051 0.000 1.159 124 G CA -0.195 45.010 45.100 0.175 0.000 0.784 124 G HN 0.296 nan 8.290 nan 0.000 0.535 125 D N 1.252 121.675 120.400 0.037 0.000 2.344 125 D HA 0.281 4.921 4.640 -0.000 0.000 0.253 125 D C 0.582 176.872 176.300 -0.018 0.000 1.255 125 D CA 0.293 54.314 54.000 0.036 0.000 0.894 125 D CB 1.139 41.875 40.800 -0.107 0.000 1.067 125 D HN 0.141 nan 8.370 nan 0.000 0.492 126 L N 3.082 124.300 121.223 -0.009 0.000 2.358 126 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 126 L C -2.110 174.827 176.870 0.112 0.000 1.032 126 L CA -2.251 52.534 54.840 -0.093 0.000 0.805 126 L CB 0.770 42.563 42.059 -0.444 0.000 1.253 126 L HN 0.005 nan 8.230 nan 0.000 0.452 127 P HA 0.069 nan 4.420 nan 0.000 0.269 127 P C -0.751 176.728 177.300 0.298 0.000 1.215 127 P CA -0.240 63.016 63.100 0.261 0.000 0.780 127 P CB 0.589 32.455 31.700 0.277 0.000 0.898 128 A N 2.697 125.680 122.820 0.272 0.000 2.483 128 A HA 0.207 4.527 4.320 -0.000 0.000 0.238 128 A C -0.130 177.501 177.584 0.078 0.000 1.070 128 A CA 0.018 52.145 52.037 0.150 0.000 0.770 128 A CB -0.545 18.511 19.000 0.093 0.000 1.008 128 A HN 0.596 nan 8.150 nan 0.000 0.497 129 L N 2.022 123.208 121.223 -0.063 0.000 2.326 129 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 129 L C 0.246 177.080 176.870 -0.060 0.000 1.092 129 L CA 0.529 55.234 54.840 -0.224 0.000 0.810 129 L CB 1.313 42.998 42.059 -0.623 0.000 1.153 129 L HN 0.634 nan 8.230 nan 0.000 0.439 130 T N 4.798 119.329 114.554 -0.038 0.000 2.744 130 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 130 T C -0.501 174.209 174.700 0.016 0.000 0.957 130 T CA -0.333 61.775 62.100 0.013 0.000 1.002 130 T CB 0.972 69.854 68.868 0.023 0.000 0.919 130 T HN 0.373 nan 8.240 nan 0.000 0.468 131 V N 5.639 125.593 119.914 0.067 0.000 2.384 131 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 131 V C 0.357 176.481 176.094 0.051 0.000 1.020 131 V CA -0.865 61.467 62.300 0.053 0.000 0.850 131 V CB 1.201 33.081 31.823 0.095 0.000 0.987 131 V HN 0.761 nan 8.190 nan 0.000 0.436 132 L N 2.658 123.903 121.223 0.038 0.000 2.475 132 L HA 0.273 4.613 4.340 -0.000 0.000 0.250 132 L C 1.884 178.795 176.870 0.068 0.000 1.224 132 L CA -0.303 54.572 54.840 0.058 0.000 0.821 132 L CB 0.089 42.182 42.059 0.057 0.000 1.141 132 L HN 0.757 nan 8.230 nan 0.000 0.494 133 H N 0.723 119.801 119.070 0.013 0.000 2.390 133 H HA -0.210 4.346 4.556 -0.000 0.000 0.298 133 H C 1.437 176.772 175.328 0.010 0.000 1.106 133 H CA 2.182 58.237 56.048 0.012 0.000 1.297 133 H CB 0.097 29.864 29.762 0.009 0.000 1.375 133 H HN 0.760 nan 8.280 nan 0.000 0.509 134 D N -0.916 119.537 120.400 0.088 0.000 2.352 134 D HA 0.052 4.692 4.640 -0.000 0.000 0.232 134 D C 1.593 177.885 176.300 -0.014 0.000 1.055 134 D CA 0.740 54.763 54.000 0.038 0.000 0.891 134 D CB -0.693 40.146 40.800 0.065 0.000 0.897 134 D HN 0.575 nan 8.370 nan 0.000 0.529 135 G N -0.108 108.672 108.800 -0.034 0.000 2.162 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 135 G C 0.432 175.315 174.900 -0.029 0.000 0.976 135 G CA 0.732 45.808 45.100 -0.039 0.000 0.655 135 G HN 0.859 nan 8.290 nan 0.000 0.533 136 T N -2.313 112.234 114.554 -0.012 0.000 2.945 136 T HA 0.875 5.225 4.350 -0.000 0.000 0.286 136 T C -0.191 174.500 174.700 -0.015 0.000 1.025 136 T CA 0.253 62.345 62.100 -0.014 0.000 1.039 136 T CB 2.460 71.327 68.868 -0.002 0.000 1.068 136 T HN 1.816 nan 8.240 nan 0.000 0.497 137 A N 1.468 124.272 122.820 -0.026 0.000 2.385 137 A HA 0.674 4.993 4.320 -0.000 0.000 0.290 137 A C 0.581 178.154 177.584 -0.018 0.000 1.094 137 A CA -0.400 51.618 52.037 -0.032 0.000 0.729 137 A CB 1.078 20.031 19.000 -0.079 0.000 1.194 137 A HN 1.262 nan 8.150 nan 0.000 0.442 138 T N -1.613 112.941 114.554 -0.000 0.000 3.130 138 T HA 0.187 4.537 4.350 -0.000 0.000 0.288 138 T C 0.186 174.904 174.700 0.029 0.000 0.936 138 T CA -0.077 62.033 62.100 0.016 0.000 0.897 138 T CB -0.469 68.410 68.868 0.018 0.000 1.178 138 T HN 0.579 nan 8.240 nan 0.000 0.543 139 N N 3.803 122.519 118.700 0.027 0.000 2.411 139 N HA 0.204 4.943 4.740 -0.000 0.000 0.259 139 N C -2.526 173.026 175.510 0.071 0.000 1.103 139 N CA -1.209 51.868 53.050 0.044 0.000 0.954 139 N CB 1.272 39.783 38.487 0.039 0.000 1.085 139 N HN 0.238 nan 8.380 nan 0.000 0.485 140 P HA 0.074 nan 4.420 nan 0.000 0.274 140 P C -0.662 176.740 177.300 0.171 0.000 1.231 140 P CA -0.276 62.910 63.100 0.142 0.000 0.790 140 P CB 1.284 33.055 31.700 0.119 0.000 0.951 141 V N 0.148 120.215 119.914 0.254 0.000 2.876 141 V HA 0.603 4.722 4.120 -0.000 0.000 0.312 141 V C -0.750 175.540 176.094 0.327 0.000 1.085 141 V CA -1.269 61.191 62.300 0.268 0.000 0.945 141 V CB 1.797 33.791 31.823 0.284 0.000 1.017 141 V HN 0.404 nan 8.190 nan 0.000 0.428 142 L N 3.334 124.724 121.223 0.278 0.000 2.309 142 L HA 0.915 5.255 4.340 -0.000 0.000 0.282 142 L C 0.352 177.395 176.870 0.289 0.000 1.036 142 L CA -0.215 54.796 54.840 0.285 0.000 0.806 142 L CB 1.425 43.613 42.059 0.215 0.000 1.220 142 L HN 1.112 nan 8.230 nan 0.000 0.429 143 A N 7.110 130.122 122.820 0.320 0.000 2.654 143 A HA 0.534 4.854 4.320 -0.000 0.000 0.345 143 A C -1.794 175.924 177.584 0.223 0.000 1.368 143 A CA -1.160 51.027 52.037 0.250 0.000 0.895 143 A CB -0.164 19.022 19.000 0.309 0.000 1.143 143 A HN 0.714 nan 8.150 nan 0.000 0.490 144 P HA -0.207 nan 4.420 nan 0.000 0.218 144 P C 0.973 178.357 177.300 0.140 0.000 1.146 144 P CA 1.144 64.356 63.100 0.187 0.000 0.813 144 P CB 0.236 32.065 31.700 0.215 0.000 0.778 145 R N -1.010 119.564 120.500 0.124 0.000 2.276 145 R HA 0.212 4.551 4.340 -0.000 0.000 0.196 145 R C 0.887 177.245 176.300 0.096 0.000 0.961 145 R CA 0.034 56.187 56.100 0.087 0.000 1.024 145 R CB -0.129 30.202 30.300 0.051 0.000 0.940 145 R HN 0.266 nan 8.270 nan 0.000 0.480 146 L N 1.629 122.934 121.223 0.137 0.000 2.264 146 L HA 0.221 4.560 4.340 -0.000 0.000 0.289 146 L C 0.852 177.773 176.870 0.084 0.000 1.044 146 L CA -0.358 54.582 54.840 0.168 0.000 0.807 146 L CB 1.303 43.522 42.059 0.265 0.000 1.192 146 L HN -0.138 nan 8.230 nan 0.000 0.425 147 K N 1.204 121.618 120.400 0.023 0.000 2.365 147 K HA 0.219 4.539 4.320 -0.000 0.000 0.195 147 K C -0.032 176.257 176.600 -0.518 0.000 1.079 147 K CA 0.509 56.659 56.287 -0.227 0.000 0.979 147 K CB 0.472 32.816 32.500 -0.259 0.000 0.929 147 K HN 0.537 nan 8.250 nan 0.000 0.523 148 H N -0.537 118.578 119.070 0.074 0.000 2.717 148 H HA 0.286 4.842 4.556 -0.000 0.000 0.366 148 H C 1.081 176.437 175.328 0.047 0.000 1.132 148 H CA -0.525 55.553 56.048 0.050 0.000 1.180 148 H CB 1.956 31.746 29.762 0.047 0.000 1.678 148 H HN -0.268 nan 8.280 nan 0.000 0.537 149 L N 0.488 121.781 121.223 0.116 0.000 2.021 149 L HA -0.262 4.077 4.340 -0.000 0.000 0.215 149 L C 1.757 178.664 176.870 0.062 0.000 1.074 149 L CA 2.122 56.990 54.840 0.047 0.000 0.760 149 L CB -0.214 41.853 42.059 0.014 0.000 0.889 149 L HN 0.754 nan 8.230 nan 0.000 0.433 150 D N -0.281 120.169 120.400 0.083 0.000 2.228 150 D HA -0.223 4.417 4.640 -0.000 0.000 0.203 150 D C 1.609 177.961 176.300 0.087 0.000 0.988 150 D CA 1.070 55.107 54.000 0.062 0.000 0.864 150 D CB 0.088 40.919 40.800 0.051 0.000 0.928 150 D HN 0.275 nan 8.370 nan 0.000 0.469 151 D N -0.550 119.941 120.400 0.152 0.000 2.178 151 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 151 D C 2.158 178.517 176.300 0.098 0.000 0.980 151 D CA 1.290 55.428 54.000 0.230 0.000 0.842 151 D CB -0.127 40.880 40.800 0.346 0.000 0.948 151 D HN 0.382 nan 8.370 nan 0.000 0.472 152 V N -1.720 118.207 119.914 0.023 0.000 3.541 152 V HA 0.151 4.271 4.120 -0.000 0.000 0.267 152 V C 0.843 176.906 176.094 -0.052 0.000 1.213 152 V CA -0.083 62.158 62.300 -0.099 0.000 1.149 152 V CB -0.445 31.378 31.823 0.000 0.000 0.822 152 V HN -0.089 nan 8.190 nan 0.000 0.462 153 R N 1.217 121.684 120.500 -0.055 0.000 2.590 153 R HA 0.474 4.814 4.340 -0.000 0.000 0.274 153 R C 1.303 177.430 176.300 -0.288 0.000 1.061 153 R CA 0.741 56.772 56.100 -0.115 0.000 1.081 153 R CB 0.456 30.711 30.300 -0.074 0.000 0.984 153 R HN 0.644 nan 8.270 nan 0.000 0.448 154 G N 1.315 109.922 108.800 -0.322 0.000 2.132 154 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.234 154 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.234 154 G C -0.108 174.322 174.900 -0.783 0.000 0.989 154 G CA -0.198 44.608 45.100 -0.488 0.000 0.676 154 G HN 0.695 nan 8.290 nan 0.000 0.522 155 H N -0.517 118.428 119.070 -0.209 0.000 3.043 155 H HA 0.816 5.372 4.556 -0.000 0.000 0.302 155 H C 0.240 175.492 175.328 -0.127 0.000 1.506 155 H CA 0.132 56.042 56.048 -0.231 0.000 1.282 155 H CB 1.438 30.906 29.762 -0.489 0.000 1.914 155 H HN 0.631 nan 8.280 nan 0.000 0.625 156 S N 0.076 115.818 115.700 0.070 0.000 2.599 156 S HA 0.604 5.073 4.470 -0.000 0.000 0.287 156 S C -0.603 174.027 174.600 0.048 0.000 1.105 156 S CA -0.849 57.374 58.200 0.039 0.000 0.899 156 S CB 1.969 65.186 63.200 0.028 0.000 1.100 156 S HN 0.537 nan 8.310 nan 0.000 0.482 157 I N 1.657 122.240 120.570 0.022 0.000 2.404 157 I HA 0.662 4.831 4.170 -0.000 0.000 0.293 157 I C -1.222 174.895 176.117 -0.000 0.000 0.992 157 I CA -1.059 60.240 61.300 -0.000 0.000 1.149 157 I CB 1.726 39.732 38.000 0.010 0.000 1.315 157 I HN 0.857 nan 8.210 nan 0.000 0.446 158 M N 8.120 127.723 119.600 0.005 0.000 2.465 158 M HA 0.592 5.072 4.480 -0.000 0.000 0.316 158 M C -1.688 174.648 176.300 0.060 0.000 1.121 158 M CA -0.221 55.035 55.300 -0.073 0.000 0.934 158 M CB 1.887 34.295 32.600 -0.319 0.000 1.692 158 M HN 0.379 nan 8.290 nan 0.000 0.444 159 I N 4.297 124.842 120.570 -0.040 0.000 2.418 159 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 159 I C -0.472 175.570 176.117 -0.125 0.000 1.008 159 I CA -0.732 60.573 61.300 0.008 0.000 1.104 159 I CB 1.295 39.257 38.000 -0.063 0.000 1.264 159 I HN 0.605 nan 8.210 nan 0.000 0.438 160 H N 3.748 122.838 119.070 0.033 0.000 2.495 160 H HA 0.245 4.801 4.556 -0.000 0.000 0.350 160 H C 0.659 176.087 175.328 0.165 0.000 1.202 160 H CA -0.364 55.731 56.048 0.079 0.000 1.322 160 H CB 1.795 31.624 29.762 0.111 0.000 1.544 160 H HN 0.525 nan 8.280 nan 0.000 0.565 161 T N 1.241 115.948 114.554 0.255 0.000 2.812 161 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 161 T C 1.259 176.099 174.700 0.233 0.000 1.042 161 T CA 1.117 63.364 62.100 0.245 0.000 1.140 161 T CB -0.176 68.769 68.868 0.128 0.000 0.870 161 T HN 0.688 nan 8.240 nan 0.000 0.445 162 G N -0.224 108.670 108.800 0.155 0.000 2.557 162 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 162 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 162 G C 0.522 175.421 174.900 -0.003 0.000 1.237 162 G CA -0.225 44.895 45.100 0.035 0.000 0.978 162 G HN 0.386 nan 8.290 nan 0.000 0.498 163 G N -1.623 107.136 108.800 -0.069 0.000 2.666 163 G HA2 0.439 4.399 3.960 -0.000 0.000 0.207 163 G HA3 0.439 4.399 3.960 -0.000 0.000 0.207 163 G C -1.021 173.837 174.900 -0.069 0.000 1.481 163 G CA 0.027 45.078 45.100 -0.082 0.000 1.071 163 G HN 0.580 nan 8.290 nan 0.000 0.572 164 D N -0.761 119.572 120.400 -0.111 0.000 2.591 164 D HA 0.086 4.725 4.640 -0.000 0.000 0.222 164 D C 0.021 176.141 176.300 -0.300 0.000 1.360 164 D CA -0.620 53.265 54.000 -0.191 0.000 0.967 164 D CB 0.717 41.380 40.800 -0.228 0.000 1.456 164 D HN 0.267 nan 8.370 nan 0.000 0.588 165 N N 2.812 121.401 118.700 -0.185 0.000 2.314 165 N HA -0.059 4.681 4.740 -0.000 0.000 0.200 165 N C -0.112 175.307 175.510 -0.151 0.000 1.135 165 N CA 0.059 53.047 53.050 -0.103 0.000 0.835 165 N CB -0.330 38.142 38.487 -0.025 0.000 0.989 165 N HN 0.472 nan 8.380 nan 0.000 0.478 166 H N -1.130 117.851 119.070 -0.148 0.000 2.713 166 H HA -0.157 4.399 4.556 -0.000 0.000 0.311 166 H C -0.654 174.421 175.328 -0.421 0.000 1.175 166 H CA 1.120 56.884 56.048 -0.474 0.000 1.143 166 H CB -1.854 27.158 29.762 -1.250 0.000 1.434 166 H HN 0.513 nan 8.280 nan 0.000 0.418 167 S N -1.017 114.700 115.700 0.027 0.000 2.615 167 S HA 0.267 4.737 4.470 -0.000 0.000 0.269 167 S C 0.011 174.655 174.600 0.072 0.000 1.161 167 S CA -0.701 57.510 58.200 0.018 0.000 0.817 167 S CB 1.732 64.943 63.200 0.019 0.000 1.131 167 S HN 0.160 nan 8.310 nan 0.000 0.467 168 D N 1.223 121.653 120.400 0.050 0.000 2.358 168 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 168 D C -0.330 176.010 176.300 0.067 0.000 1.123 168 D CA 0.376 54.392 54.000 0.026 0.000 0.833 168 D CB -0.016 40.790 40.800 0.010 0.000 0.946 168 D HN 0.485 nan 8.370 nan 0.000 0.505 169 H N 0.440 119.497 119.070 -0.021 0.000 2.894 169 H HA 0.172 4.728 4.556 -0.000 0.000 0.367 169 H C -2.169 173.152 175.328 -0.010 0.000 1.144 169 H CA -1.388 54.651 56.048 -0.016 0.000 1.180 169 H CB 3.042 32.799 29.762 -0.008 0.000 1.758 169 H HN -0.235 nan 8.280 nan 0.000 0.541 170 P HA 0.147 nan 4.420 nan 0.000 0.245 170 P C -0.284 176.791 177.300 -0.376 0.000 1.212 170 P CA 0.173 62.683 63.100 -0.983 0.000 0.774 170 P CB 0.661 31.946 31.700 -0.692 0.000 0.999 171 A N 1.346 124.039 122.820 -0.211 0.000 2.401 171 A HA 0.682 5.002 4.320 -0.000 0.000 0.310 171 A C -2.802 174.720 177.584 -0.104 0.000 1.075 171 A CA -2.172 49.787 52.037 -0.130 0.000 0.746 171 A CB 1.230 20.163 19.000 -0.112 0.000 1.277 171 A HN -0.123 nan 8.150 nan 0.000 0.425 172 P HA 0.264 nan 4.420 nan 0.000 0.271 172 P C 0.124 177.307 177.300 -0.195 0.000 1.218 172 P CA 0.360 63.393 63.100 -0.112 0.000 0.780 172 P CB 0.562 32.206 31.700 -0.094 0.000 0.901 173 L N 1.026 122.084 121.223 -0.275 0.000 3.717 173 L HA -0.292 4.048 4.340 -0.000 0.000 0.411 173 L C 1.237 177.670 176.870 -0.728 0.000 1.233 173 L CA 0.636 55.119 54.840 -0.594 0.000 0.917 173 L CB -2.618 39.098 42.059 -0.571 0.000 1.902 173 L HN 0.851 nan 8.230 nan 0.000 0.894 174 G N -1.648 106.929 108.800 -0.371 0.000 2.184 174 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.264 174 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.264 174 G C 1.113 175.922 174.900 -0.152 0.000 0.975 174 G CA 0.554 45.545 45.100 -0.182 0.000 0.642 174 G HN 1.966 nan 8.290 nan 0.000 0.536 175 G N -1.088 107.613 108.800 -0.165 0.000 2.147 175 G HA2 0.116 4.076 3.960 -0.000 0.000 0.244 175 G HA3 0.116 4.076 3.960 -0.000 0.000 0.244 175 G C 1.837 176.683 174.900 -0.089 0.000 1.005 175 G CA 1.093 46.126 45.100 -0.111 0.000 0.713 175 G HN 1.926 nan 8.290 nan 0.000 0.515 176 G N -0.197 108.518 108.800 -0.142 0.000 2.422 176 G HA2 0.414 4.374 3.960 -0.000 0.000 0.218 176 G HA3 0.414 4.374 3.960 -0.000 0.000 0.218 176 G C 1.901 176.842 174.900 0.069 0.000 1.140 176 G CA 1.735 46.771 45.100 -0.107 0.000 0.775 176 G HN 2.198 nan 8.290 nan 0.000 0.545 177 G N 0.194 109.024 108.800 0.050 0.000 2.552 177 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.265 177 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.265 177 G C -2.145 172.907 174.900 0.254 0.000 1.234 177 G CA -0.140 45.031 45.100 0.118 0.000 0.944 177 G HN 0.521 nan 8.290 nan 0.000 0.568 178 P HA 0.211 nan 4.420 nan 0.000 0.266 178 P C 0.000 177.357 177.300 0.095 0.000 1.186 178 P CA 0.505 63.672 63.100 0.112 0.000 0.767 178 P CB 0.187 31.923 31.700 0.060 0.000 0.820 179 R N 2.695 123.171 120.500 -0.040 0.000 2.196 179 R HA 0.283 4.623 4.340 -0.000 0.000 0.340 179 R C 1.253 177.461 176.300 -0.155 0.000 1.043 179 R CA -0.258 55.695 56.100 -0.246 0.000 0.883 179 R CB 0.384 30.523 30.300 -0.268 0.000 1.078 179 R HN 0.595 nan 8.270 nan 0.000 0.462 180 M N 1.851 121.360 119.600 -0.153 0.000 2.216 180 M HA 0.130 4.610 4.480 -0.000 0.000 0.264 180 M C 0.068 176.295 176.300 -0.121 0.000 1.080 180 M CA 1.441 56.675 55.300 -0.109 0.000 1.153 180 M CB 0.559 33.098 32.600 -0.101 0.000 1.356 180 M HN 0.623 nan 8.290 nan 0.000 0.432 181 A N -0.975 121.760 122.820 -0.142 0.000 2.515 181 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 181 A C -1.508 176.014 177.584 -0.105 0.000 1.094 181 A CA -0.683 51.289 52.037 -0.109 0.000 0.718 181 A CB 1.602 20.540 19.000 -0.102 0.000 1.307 181 A HN 0.525 nan 8.150 nan 0.000 0.408 182 c N -0.121 118.436 118.600 -0.071 0.000 3.239 182 c HA 0.886 5.456 4.570 -0.000 0.000 0.329 182 c C -0.144 173.929 174.090 -0.028 0.000 1.252 182 c CA 0.566 56.856 56.329 -0.064 0.000 1.323 182 c CB 1.065 43.513 42.510 -0.104 0.000 1.663 182 c HN 1.934 nan 8.230 nan 0.000 0.487 183 G N 2.499 111.294 108.800 -0.009 0.000 2.719 183 G HA2 0.619 4.578 3.960 -0.000 0.000 0.298 183 G HA3 0.619 4.578 3.960 -0.000 0.000 0.298 183 G C -1.625 173.275 174.900 -0.000 0.000 1.411 183 G CA -0.317 44.785 45.100 0.003 0.000 0.991 183 G HN 0.959 nan 8.290 nan 0.000 0.509 184 V N 2.479 122.389 119.914 -0.008 0.000 2.432 184 V HA 0.317 4.436 4.120 -0.000 0.000 0.275 184 V C 0.327 176.411 176.094 -0.017 0.000 1.043 184 V CA -0.431 61.859 62.300 -0.017 0.000 0.925 184 V CB 1.261 33.069 31.823 -0.026 0.000 0.985 184 V HN 0.564 nan 8.190 nan 0.000 0.466 185 I N 6.325 126.881 120.570 -0.024 0.000 2.322 185 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 185 I C 0.600 176.682 176.117 -0.057 0.000 1.060 185 I CA -0.431 60.852 61.300 -0.029 0.000 1.309 185 I CB 0.392 38.380 38.000 -0.021 0.000 1.415 185 I HN 0.520 nan 8.210 nan 0.000 0.492 186 K N 0.000 120.373 120.400 -0.045 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 186 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 186 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543