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 2aqn_1_C DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEK EGKLTAGLGA 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 0.000 177.577 177.584 -0.012 0.000 1.274 32 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 32 A CB 0.000 19.001 19.000 0.001 0.000 0.831 33 S N 0.561 116.252 115.700 -0.016 0.000 2.570 33 S HA 0.851 5.322 4.470 0.003 0.000 0.270 33 S C -1.066 173.517 174.600 -0.027 0.000 1.149 33 S CA -0.715 57.469 58.200 -0.027 0.000 0.837 33 S CB 1.198 64.385 63.200 -0.022 0.000 1.124 33 S HN 1.009 nan 8.310 nan 0.000 0.465 34 I N 1.283 121.830 120.570 -0.039 0.000 2.389 34 I HA 0.412 4.584 4.170 0.003 0.000 0.288 34 I C -0.133 175.973 176.117 -0.018 0.000 0.999 34 I CA -0.336 60.948 61.300 -0.028 0.000 1.129 34 I CB 1.766 39.746 38.000 -0.033 0.000 1.288 34 I HN 0.809 nan 8.210 nan 0.000 0.444 35 E N 6.652 126.849 120.200 -0.005 0.000 2.046 35 E HA 0.347 4.698 4.350 0.003 0.000 0.279 35 E C -1.265 175.344 176.600 0.015 0.000 0.989 35 E CA -0.561 55.843 56.400 0.007 0.000 0.798 35 E CB 1.102 30.805 29.700 0.005 0.000 1.086 35 E HN 0.378 nan 8.360 nan 0.000 0.399 36 V N 5.986 125.920 119.914 0.032 0.000 2.406 36 V HA 0.173 4.295 4.120 0.003 0.000 0.272 36 V C 0.339 176.455 176.094 0.036 0.000 1.043 36 V CA -0.688 61.635 62.300 0.038 0.000 0.915 36 V CB 1.116 32.980 31.823 0.070 0.000 0.988 36 V HN 0.577 nan 8.190 nan 0.000 0.466 37 K N 3.884 124.296 120.400 0.019 0.000 2.297 37 K HA 0.466 4.787 4.320 0.003 0.000 0.286 37 K C -0.634 175.973 176.600 0.012 0.000 1.053 37 K CA -0.193 56.101 56.287 0.012 0.000 0.940 37 K CB 1.749 34.250 32.500 0.002 0.000 1.019 37 K HN 0.444 nan 8.250 nan 0.000 0.475 38 V N 3.752 123.671 119.914 0.009 0.000 2.555 38 V HA 0.292 4.414 4.120 0.003 0.000 0.302 38 V C -0.176 175.908 176.094 -0.017 0.000 1.038 38 V CA -0.859 61.442 62.300 0.002 0.000 0.887 38 V CB 1.811 33.641 31.823 0.013 0.000 0.991 38 V HN 0.647 nan 8.190 nan 0.000 0.434 39 Q N 2.314 122.099 119.800 -0.026 0.000 2.365 39 Q HA 0.436 4.778 4.340 0.003 0.000 0.269 39 Q C -0.733 175.239 176.000 -0.047 0.000 1.061 39 Q CA -0.665 55.118 55.803 -0.034 0.000 0.816 39 Q CB 2.892 31.612 28.738 -0.030 0.000 1.325 39 Q HN 0.743 nan 8.270 nan 0.000 0.446 40 Q N 2.540 122.311 119.800 -0.049 0.000 2.311 40 Q HA 0.160 4.502 4.340 0.003 0.000 0.272 40 Q C -1.160 174.812 176.000 -0.047 0.000 1.012 40 Q CA 0.059 55.829 55.803 -0.055 0.000 0.891 40 Q CB 0.515 29.222 28.738 -0.051 0.000 1.201 40 Q HN 0.538 nan 8.270 nan 0.000 0.391 41 L N 4.110 125.301 121.223 -0.052 0.000 2.265 41 L HA 0.332 4.673 4.340 0.003 0.000 0.288 41 L C -0.352 176.496 176.870 -0.035 0.000 1.058 41 L CA -0.341 54.471 54.840 -0.046 0.000 0.809 41 L CB 1.020 43.045 42.059 -0.058 0.000 1.179 41 L HN 0.631 nan 8.230 nan 0.000 0.429 42 D N 5.060 125.443 120.400 -0.028 0.000 2.381 42 D HA 0.253 4.895 4.640 0.003 0.000 0.245 42 D C -2.034 174.256 176.300 -0.018 0.000 1.297 42 D CA -1.570 52.417 54.000 -0.022 0.000 0.931 42 D CB 1.865 42.653 40.800 -0.020 0.000 1.334 42 D HN 0.093 nan 8.370 nan 0.000 0.535 43 P HA -0.088 nan 4.420 nan 0.000 0.222 43 P C 1.506 178.800 177.300 -0.011 0.000 1.147 43 P CA 0.431 63.523 63.100 -0.014 0.000 0.790 43 P CB 0.623 32.316 31.700 -0.012 0.000 0.780 44 V N -0.040 119.867 119.914 -0.010 0.000 2.273 44 V HA -0.087 4.035 4.120 0.003 0.000 0.242 44 V C 1.667 177.756 176.094 -0.009 0.000 1.035 44 V CA 1.816 64.111 62.300 -0.008 0.000 1.013 44 V CB -0.808 31.010 31.823 -0.007 0.000 0.652 44 V HN 0.121 nan 8.190 nan 0.000 0.452 45 N N -0.210 118.484 118.700 -0.010 0.000 2.187 45 N HA 0.333 5.075 4.740 0.003 0.000 0.212 45 N C 0.488 175.992 175.510 -0.011 0.000 1.152 45 N CA 1.017 54.061 53.050 -0.010 0.000 0.872 45 N CB 1.412 39.893 38.487 -0.010 0.000 1.025 45 N HN 0.563 nan 8.380 nan 0.000 0.514 46 G N 1.130 109.922 108.800 -0.013 0.000 2.770 46 G HA2 -0.193 3.768 3.960 0.003 0.000 0.686 46 G HA3 -0.193 3.768 3.960 0.003 0.000 0.686 46 G C -0.910 173.979 174.900 -0.017 0.000 1.180 46 G CA -0.987 44.105 45.100 -0.014 0.000 0.767 46 G HN 0.056 nan 8.290 nan 0.000 0.646 47 N N 0.621 119.309 118.700 -0.019 0.000 2.381 47 N HA 0.452 5.194 4.740 0.003 0.000 0.241 47 N C 0.274 175.771 175.510 -0.022 0.000 1.279 47 N CA 0.333 53.369 53.050 -0.023 0.000 0.896 47 N CB 0.581 39.053 38.487 -0.025 0.000 1.118 47 N HN 0.672 nan 8.380 nan 0.000 0.438 48 K N 0.496 120.881 120.400 -0.025 0.000 2.427 48 K HA 0.298 4.620 4.320 0.003 0.000 0.252 48 K C -1.426 175.158 176.600 -0.026 0.000 0.931 48 K CA -0.838 55.434 56.287 -0.023 0.000 0.793 48 K CB 1.701 34.187 32.500 -0.023 0.000 1.211 48 K HN 0.337 nan 8.250 nan 0.000 0.426 49 D N 1.867 122.254 120.400 -0.022 0.000 2.458 49 D HA -0.007 4.635 4.640 0.003 0.000 0.243 49 D C 0.865 177.150 176.300 -0.026 0.000 1.146 49 D CA 0.138 54.126 54.000 -0.021 0.000 0.877 49 D CB 1.208 41.998 40.800 -0.016 0.000 1.176 49 D HN 0.375 nan 8.370 nan 0.000 0.461 50 V N -0.318 119.578 119.914 -0.030 0.000 3.432 50 V HA 0.588 4.709 4.120 0.003 0.000 0.298 50 V C 0.885 176.959 176.094 -0.032 0.000 1.464 50 V CA 0.563 62.840 62.300 -0.038 0.000 1.046 50 V CB -0.002 31.787 31.823 -0.057 0.000 0.887 50 V HN 0.753 nan 8.190 nan 0.000 0.441 51 G N 1.049 109.836 108.800 -0.021 0.000 2.295 51 G HA2 0.279 4.241 3.960 0.003 0.000 0.195 51 G HA3 0.279 4.241 3.960 0.003 0.000 0.195 51 G C -0.226 174.674 174.900 -0.001 0.000 1.269 51 G CA 0.316 45.408 45.100 -0.012 0.000 1.170 51 G HN 1.357 nan 8.290 nan 0.000 0.511 52 T N -2.884 111.675 114.554 0.009 0.000 2.906 52 T HA 0.752 5.104 4.350 0.003 0.000 0.295 52 T C -1.034 173.697 174.700 0.053 0.000 1.075 52 T CA -0.364 61.753 62.100 0.028 0.000 1.005 52 T CB 2.174 71.057 68.868 0.025 0.000 1.136 52 T HN 1.470 nan 8.240 nan 0.000 0.498 53 V N 1.703 121.672 119.914 0.091 0.000 2.444 53 V HA 0.566 4.688 4.120 0.003 0.000 0.294 53 V C -0.109 176.053 176.094 0.114 0.000 1.022 53 V CA -0.634 61.759 62.300 0.154 0.000 0.850 53 V CB 1.862 33.864 31.823 0.299 0.000 0.992 53 V HN 1.155 nan 8.190 nan 0.000 0.426 54 T N 6.400 121.005 114.554 0.085 0.000 2.771 54 T HA 0.642 4.994 4.350 0.003 0.000 0.281 54 T C -0.186 174.490 174.700 -0.039 0.000 0.982 54 T CA -0.130 61.983 62.100 0.023 0.000 0.978 54 T CB 0.813 69.690 68.868 0.016 0.000 0.930 54 T HN 0.403 nan 8.240 nan 0.000 0.447 55 I N 3.865 124.362 120.570 -0.121 0.000 2.336 55 I HA 0.458 4.630 4.170 0.003 0.000 0.292 55 I C 0.747 176.749 176.117 -0.192 0.000 0.991 55 I CA -0.696 60.419 61.300 -0.308 0.000 1.227 55 I CB 1.389 39.135 38.000 -0.423 0.000 1.366 55 I HN 0.648 nan 8.210 nan 0.000 0.466 56 T N 1.173 115.615 114.554 -0.187 0.000 2.907 56 T HA 0.528 4.880 4.350 0.003 0.000 0.290 56 T C -0.607 174.040 174.700 -0.088 0.000 1.066 56 T CA -1.059 60.984 62.100 -0.095 0.000 1.012 56 T CB 1.912 70.753 68.868 -0.045 0.000 1.184 56 T HN 0.492 nan 8.240 nan 0.000 0.522 57 E N 1.167 121.342 120.200 -0.042 0.000 2.156 57 E HA 0.535 4.886 4.350 0.003 0.000 0.279 57 E C -0.179 176.416 176.600 -0.008 0.000 0.965 57 E CA -0.779 55.605 56.400 -0.027 0.000 0.789 57 E CB 1.525 31.218 29.700 -0.013 0.000 1.098 57 E HN 0.767 nan 8.360 nan 0.000 0.397 58 S N 2.330 118.033 115.700 0.006 0.000 2.739 58 S HA 0.276 4.747 4.470 0.003 0.000 0.306 58 S C 0.671 175.249 174.600 -0.036 0.000 1.115 58 S CA -0.861 57.356 58.200 0.029 0.000 0.985 58 S CB 1.057 64.322 63.200 0.107 0.000 1.133 58 S HN 0.392 nan 8.310 nan 0.000 0.541 59 N N -0.196 118.447 118.700 -0.095 0.000 2.573 59 N HA 0.022 4.764 4.740 0.003 0.000 0.187 59 N C -0.218 174.881 175.510 -0.685 0.000 1.107 59 N CA 0.917 53.741 53.050 -0.378 0.000 0.918 59 N CB -0.469 37.730 38.487 -0.480 0.000 0.966 59 N HN 0.683 nan 8.380 nan 0.000 0.448 60 Y N -1.096 119.208 120.300 0.008 0.000 2.588 60 Y HA 0.441 4.993 4.550 0.003 0.000 0.247 60 Y C 1.354 177.271 175.900 0.028 0.000 1.157 60 Y CA -0.089 58.021 58.100 0.017 0.000 1.215 60 Y CB 0.817 39.293 38.460 0.026 0.000 1.245 60 Y HN -0.033 nan 8.280 nan 0.000 0.534 61 G N -0.080 108.773 108.800 0.088 0.000 2.343 61 G HA2 -0.021 3.940 3.960 0.003 0.000 0.465 61 G HA3 -0.021 3.940 3.960 0.003 0.000 0.465 61 G C -1.453 173.494 174.900 0.079 0.000 1.282 61 G CA -1.286 43.860 45.100 0.077 0.000 0.996 61 G HN -0.006 nan 8.290 nan 0.000 0.521 62 L N 0.033 121.312 121.223 0.094 0.000 2.416 62 L HA 0.486 4.828 4.340 0.003 0.000 0.272 62 L C 0.501 177.419 176.870 0.080 0.000 1.161 62 L CA -0.693 54.161 54.840 0.023 0.000 0.845 62 L CB 1.076 43.121 42.059 -0.023 0.000 1.119 62 L HN 0.377 nan 8.230 nan 0.000 0.464 63 V N 3.486 123.375 119.914 -0.041 0.000 2.435 63 V HA 0.342 4.463 4.120 0.003 0.000 0.290 63 V C -0.451 175.583 176.094 -0.100 0.000 1.030 63 V CA -0.373 61.964 62.300 0.063 0.000 0.881 63 V CB 1.468 33.331 31.823 0.068 0.000 0.983 63 V HN 0.349 nan 8.190 nan 0.000 0.445 64 F N 2.092 122.130 119.950 0.147 0.000 2.347 64 F HA 0.453 4.981 4.527 0.002 0.000 0.366 64 F C 0.709 176.616 175.800 0.178 0.000 1.107 64 F CA -0.411 57.705 58.000 0.192 0.000 1.058 64 F CB 1.624 40.807 39.000 0.305 0.000 1.236 64 F HN 0.332 nan 8.300 nan 0.000 0.456 65 T N 5.779 120.462 114.554 0.215 0.000 2.801 65 T HA 0.327 4.678 4.350 0.003 0.000 0.306 65 T C -2.565 172.208 174.700 0.122 0.000 1.020 65 T CA -1.481 60.705 62.100 0.143 0.000 0.948 65 T CB 0.964 69.881 68.868 0.081 0.000 0.962 65 T HN 0.182 nan 8.240 nan 0.000 0.465 66 P HA 0.413 nan 4.420 nan 0.000 0.281 66 P C -0.863 176.448 177.300 0.018 0.000 1.249 66 P CA -0.423 62.700 63.100 0.037 0.000 0.810 66 P CB 1.020 32.689 31.700 -0.053 0.000 1.008 67 D N 2.103 122.508 120.400 0.009 0.000 2.405 67 D HA 0.382 5.024 4.640 0.003 0.000 0.264 67 D C -1.091 175.200 176.300 -0.015 0.000 1.240 67 D CA -0.151 53.848 54.000 -0.001 0.000 0.893 67 D CB -0.354 40.450 40.800 0.007 0.000 1.198 67 D HN 0.189 nan 8.370 nan 0.000 0.514 68 L N 1.894 123.097 121.223 -0.034 0.000 2.341 68 L HA 0.631 4.973 4.340 0.003 0.000 0.267 68 L C 0.036 176.876 176.870 -0.051 0.000 1.009 68 L CA -0.820 53.989 54.840 -0.051 0.000 0.819 68 L CB 2.141 44.147 42.059 -0.089 0.000 1.323 68 L HN 0.282 nan 8.230 nan 0.000 0.425 69 Q N 0.035 119.804 119.800 -0.052 0.000 2.565 69 Q HA 0.632 4.974 4.340 0.003 0.000 0.294 69 Q C 0.216 176.182 176.000 -0.056 0.000 1.005 69 Q CA -0.305 55.470 55.803 -0.047 0.000 0.771 69 Q CB 2.101 30.821 28.738 -0.030 0.000 1.486 69 Q HN 0.736 nan 8.270 nan 0.000 0.422 70 G N 0.045 108.816 108.800 -0.049 0.000 2.162 70 G HA2 -0.227 3.734 3.960 0.003 0.000 0.260 70 G HA3 -0.227 3.734 3.960 0.003 0.000 0.260 70 G C -0.200 174.661 174.900 -0.065 0.000 0.976 70 G CA 0.506 45.576 45.100 -0.049 0.000 0.655 70 G HN 0.414 nan 8.290 nan 0.000 0.533 71 L N 1.168 122.339 121.223 -0.086 0.000 2.416 71 L HA 0.615 4.956 4.340 0.003 0.000 0.262 71 L C 1.379 178.218 176.870 -0.051 0.000 1.093 71 L CA -0.315 54.453 54.840 -0.120 0.000 0.801 71 L CB 1.370 43.283 42.059 -0.243 0.000 1.191 71 L HN 0.372 nan 8.230 nan 0.000 0.459 72 S N -0.259 115.451 115.700 0.017 0.000 2.564 72 S HA 0.133 4.605 4.470 0.003 0.000 0.278 72 S C -0.171 174.528 174.600 0.166 0.000 1.333 72 S CA -0.896 57.356 58.200 0.086 0.000 1.048 72 S CB 0.724 63.998 63.200 0.122 0.000 0.900 72 S HN 0.651 nan 8.310 nan 0.000 0.505 73 E N 2.019 122.243 120.200 0.039 0.000 2.415 73 E HA 0.474 4.826 4.350 0.003 0.000 0.262 73 E C 0.638 177.267 176.600 0.047 0.000 1.038 73 E CA -0.307 56.115 56.400 0.038 0.000 0.921 73 E CB -0.104 29.571 29.700 -0.043 0.000 0.950 73 E HN 1.218 nan 8.360 nan 0.000 0.438 74 G N 1.624 110.454 108.800 0.050 0.000 2.316 74 G HA2 -0.049 3.913 3.960 0.003 0.000 0.349 74 G HA3 -0.049 3.913 3.960 0.003 0.000 0.349 74 G C -1.040 173.847 174.900 -0.022 0.000 1.274 74 G CA -0.633 44.453 45.100 -0.022 0.000 1.018 74 G HN 0.551 nan 8.290 nan 0.000 0.486 75 L N 1.498 122.663 121.223 -0.096 0.000 2.305 75 L HA 0.517 4.859 4.340 0.003 0.000 0.281 75 L C 0.202 176.950 176.870 -0.203 0.000 1.085 75 L CA -0.606 54.198 54.840 -0.059 0.000 0.813 75 L CB 0.970 43.017 42.059 -0.018 0.000 1.157 75 L HN 0.517 nan 8.230 nan 0.000 0.436 76 H N 1.923 120.982 119.070 -0.019 0.000 2.589 76 H HA 0.245 4.803 4.556 0.002 0.000 0.351 76 H C 0.047 175.375 175.328 -0.001 0.000 1.074 76 H CA -0.704 55.337 56.048 -0.011 0.000 1.203 76 H CB 2.055 31.795 29.762 -0.037 0.000 1.558 76 H HN 0.755 nan 8.280 nan 0.000 0.522 77 G N 1.754 110.623 108.800 0.115 0.000 2.414 77 G HA2 0.158 4.119 3.960 0.003 0.000 0.236 77 G HA3 0.158 4.119 3.960 0.003 0.000 0.236 77 G C -0.984 173.883 174.900 -0.055 0.000 1.293 77 G CA 0.195 45.293 45.100 -0.003 0.000 0.869 77 G HN 0.362 nan 8.290 nan 0.000 0.556 78 F N 2.793 122.388 119.950 -0.593 0.000 2.745 78 F HA 0.470 4.999 4.527 0.003 0.000 0.343 78 F C -0.642 174.856 175.800 -0.503 0.000 1.196 78 F CA -1.239 56.510 58.000 -0.419 0.000 1.021 78 F CB 1.017 39.913 39.000 -0.173 0.000 1.297 78 F HN 0.657 nan 8.300 nan 0.000 0.486 79 H N 4.715 123.744 119.070 -0.068 0.000 2.961 79 H HA 0.592 5.150 4.556 0.002 0.000 0.371 79 H C -0.759 174.488 175.328 -0.135 0.000 1.190 79 H CA -1.113 54.813 56.048 -0.203 0.000 1.138 79 H CB 2.111 31.650 29.762 -0.372 0.000 1.816 79 H HN 0.355 nan 8.280 nan 0.000 0.551 80 I N 2.890 123.449 120.570 -0.018 0.000 2.416 80 I HA 0.121 4.293 4.170 0.003 0.000 0.288 80 I C 0.257 176.471 176.117 0.163 0.000 1.051 80 I CA -0.010 61.329 61.300 0.065 0.000 1.375 80 I CB 0.271 38.311 38.000 0.067 0.000 1.407 80 I HN 0.482 nan 8.210 nan 0.000 0.516 81 H N 4.913 124.007 119.070 0.040 0.000 2.544 81 H HA 0.149 4.706 4.556 0.001 0.000 0.342 81 H C 0.511 175.894 175.328 0.092 0.000 1.185 81 H CA -0.598 55.509 56.048 0.099 0.000 1.264 81 H CB 1.949 31.771 29.762 0.101 0.000 1.607 81 H HN 0.650 nan 8.280 nan 0.000 0.550 82 E N 1.106 121.453 120.200 0.245 0.000 2.107 82 E HA -0.088 4.263 4.350 0.003 0.000 0.191 82 E C -0.238 176.513 176.600 0.252 0.000 0.982 82 E CA 0.642 57.199 56.400 0.262 0.000 0.809 82 E CB 0.171 30.030 29.700 0.264 0.000 0.756 82 E HN 0.363 nan 8.360 nan 0.000 0.459 83 N N 2.100 120.896 118.700 0.159 0.000 2.487 83 N HA 0.173 4.915 4.740 0.003 0.000 0.292 83 N C -2.384 173.135 175.510 0.015 0.000 1.108 83 N CA -2.244 50.849 53.050 0.072 0.000 0.956 83 N CB 1.164 39.687 38.487 0.060 0.000 1.176 83 N HN 0.032 nan 8.380 nan 0.000 0.484 84 P HA 0.090 nan 4.420 nan 0.000 0.226 84 P C -0.755 176.520 177.300 -0.041 0.000 1.783 84 P CA 0.114 63.169 63.100 -0.075 0.000 0.980 84 P CB -0.045 31.580 31.700 -0.126 0.000 1.967 85 S N 0.274 115.962 115.700 -0.021 0.000 2.533 85 S HA 0.373 4.845 4.470 0.003 0.000 0.271 85 S C 0.038 174.623 174.600 -0.025 0.000 1.143 85 S CA -0.411 57.778 58.200 -0.019 0.000 0.891 85 S CB 0.790 63.984 63.200 -0.009 0.000 1.105 85 S HN 0.219 nan 8.310 nan 0.000 0.468 86 c N 3.166 121.746 118.600 -0.032 0.000 3.125 86 c HA 0.420 4.992 4.570 0.003 0.000 0.284 86 c C 0.365 174.432 174.090 -0.038 0.000 1.386 86 c CA -0.503 55.798 56.329 -0.046 0.000 1.763 86 c CB -1.181 41.300 42.510 -0.048 0.000 2.377 86 c HN 0.723 nan 8.230 nan 0.000 0.620 87 E N 3.280 123.464 120.200 -0.026 0.000 2.390 87 E HA 0.218 4.570 4.350 0.003 0.000 0.261 87 E C -2.208 174.381 176.600 -0.019 0.000 1.076 87 E CA -1.655 54.733 56.400 -0.020 0.000 0.905 87 E CB 0.258 29.950 29.700 -0.014 0.000 0.984 87 E HN 0.269 nan 8.360 nan 0.000 0.427 88 P HA 0.227 nan 4.420 nan 0.000 0.276 88 P C -0.486 176.811 177.300 -0.005 0.000 1.252 88 P CA -0.392 62.701 63.100 -0.012 0.000 0.802 88 P CB 1.008 32.700 31.700 -0.012 0.000 1.035 89 K N 0.664 121.063 120.400 -0.000 0.000 2.508 89 K HA 0.367 4.689 4.320 0.003 0.000 0.260 89 K C -0.553 176.050 176.600 0.005 0.000 0.949 89 K CA -0.782 55.508 56.287 0.004 0.000 0.834 89 K CB 2.139 34.645 32.500 0.010 0.000 1.365 89 K HN 0.454 nan 8.250 nan 0.000 0.437 90 E N 1.463 121.666 120.200 0.005 0.000 2.313 90 E HA 0.142 4.494 4.350 0.003 0.000 0.276 90 E C -0.722 175.882 176.600 0.007 0.000 1.031 90 E CA -0.088 56.315 56.400 0.005 0.000 0.857 90 E CB 1.008 30.710 29.700 0.003 0.000 1.040 90 E HN 0.254 nan 8.360 nan 0.000 0.408 91 K N 3.306 123.711 120.400 0.007 0.000 2.579 91 K HA 0.131 4.453 4.320 0.003 0.000 0.250 91 K C -0.989 175.614 176.600 0.007 0.000 0.952 91 K CA -0.339 55.953 56.287 0.009 0.000 0.857 91 K CB 0.741 33.248 32.500 0.012 0.000 1.123 91 K HN 0.528 nan 8.250 nan 0.000 0.433 92 E N 2.710 122.914 120.200 0.006 0.000 2.360 92 E HA -0.279 4.073 4.350 0.003 0.000 0.238 92 E C 0.568 177.170 176.600 0.004 0.000 1.186 92 E CA 1.073 57.476 56.400 0.004 0.000 0.719 92 E CB -1.332 28.371 29.700 0.004 0.000 1.236 92 E HN 1.156 nan 8.360 nan 0.000 0.386 93 G N -0.620 108.182 108.800 0.003 0.000 2.213 93 G HA2 -0.339 3.622 3.960 0.003 0.000 0.236 93 G HA3 -0.339 3.622 3.960 0.003 0.000 0.236 93 G C 0.166 175.067 174.900 0.002 0.000 0.991 93 G CA 0.391 45.492 45.100 0.002 0.000 0.629 93 G HN 0.226 nan 8.290 nan 0.000 0.517 94 K N 0.165 120.567 120.400 0.003 0.000 2.244 94 K HA 0.604 4.925 4.320 0.003 0.000 0.260 94 K C -0.486 176.115 176.600 0.003 0.000 0.951 94 K CA -1.032 55.257 56.287 0.003 0.000 0.826 94 K CB 2.339 34.841 32.500 0.003 0.000 1.108 94 K HN 0.095 nan 8.250 nan 0.000 0.433 95 L N 3.006 124.229 121.223 0.001 0.000 2.530 95 L HA 0.085 4.427 4.340 0.003 0.000 0.273 95 L C -0.705 176.165 176.870 -0.001 0.000 1.141 95 L CA 1.034 55.874 54.840 -0.000 0.000 0.905 95 L CB 0.186 42.243 42.059 -0.002 0.000 1.202 95 L HN 0.521 nan 8.230 nan 0.000 0.473 96 T N 5.366 119.921 114.554 0.000 0.000 2.779 96 T HA 0.637 4.989 4.350 0.003 0.000 0.280 96 T C 0.099 174.795 174.700 -0.006 0.000 0.987 96 T CA -0.252 61.849 62.100 0.001 0.000 0.966 96 T CB 1.264 70.137 68.868 0.008 0.000 0.933 96 T HN 0.844 nan 8.240 nan 0.000 0.442 97 A N 2.142 124.955 122.820 -0.012 0.000 2.567 97 A HA 0.481 4.803 4.320 0.003 0.000 0.240 97 A C 1.627 179.189 177.584 -0.037 0.000 1.053 97 A CA 0.509 52.530 52.037 -0.026 0.000 0.755 97 A CB -0.865 18.116 19.000 -0.031 0.000 0.978 97 A HN 1.687 nan 8.150 nan 0.000 0.507 98 G N 1.086 109.857 108.800 -0.047 0.000 2.175 98 G HA2 -0.247 3.715 3.960 0.003 0.000 0.265 98 G HA3 -0.247 3.715 3.960 0.003 0.000 0.265 98 G C 0.709 175.583 174.900 -0.043 0.000 0.979 98 G CA 0.720 45.778 45.100 -0.070 0.000 0.663 98 G HN 1.570 nan 8.290 nan 0.000 0.533 99 L N 1.425 122.641 121.223 -0.011 0.000 2.376 99 L HA 0.358 4.699 4.340 0.003 0.000 0.219 99 L C 2.488 179.374 176.870 0.026 0.000 1.133 99 L CA 2.488 57.339 54.840 0.019 0.000 0.816 99 L CB -0.733 41.340 42.059 0.022 0.000 0.933 99 L HN 0.283 nan 8.230 nan 0.000 0.449 100 G N -0.992 107.813 108.800 0.009 0.000 2.498 100 G HA2 -0.188 3.774 3.960 0.003 0.000 0.219 100 G HA3 -0.188 3.774 3.960 0.003 0.000 0.219 100 G C 1.517 176.435 174.900 0.029 0.000 1.119 100 G CA 0.551 45.660 45.100 0.016 0.000 0.766 100 G HN 0.568 nan 8.290 nan 0.000 0.552 101 A N -0.150 122.688 122.820 0.029 0.000 2.119 101 A HA 0.460 4.782 4.320 0.003 0.000 0.217 101 A C 1.862 179.540 177.584 0.157 0.000 1.153 101 A CA 1.475 53.550 52.037 0.064 0.000 0.692 101 A CB -0.629 18.366 19.000 -0.009 0.000 0.799 101 A HN 1.714 nan 8.150 nan 0.000 0.458 102 G N -1.912 106.977 108.800 0.149 0.000 2.645 102 G HA2 0.167 4.129 3.960 0.003 0.000 0.239 102 G HA3 0.167 4.129 3.960 0.003 0.000 0.239 102 G C 0.566 175.624 174.900 0.263 0.000 1.331 102 G CA -0.180 45.016 45.100 0.161 0.000 0.890 102 G HN 1.423 nan 8.290 nan 0.000 0.572 103 G N -2.009 106.873 108.800 0.136 0.000 2.543 103 G HA2 0.571 4.533 3.960 0.003 0.000 0.290 103 G HA3 0.571 4.533 3.960 0.003 0.000 0.290 103 G C 0.078 174.894 174.900 -0.139 0.000 1.310 103 G CA -0.051 45.058 45.100 0.015 0.000 1.025 103 G HN 0.887 nan 8.290 nan 0.000 0.502 104 H N -1.099 117.613 119.070 -0.596 0.000 2.928 104 H HA -0.013 4.544 4.556 0.002 0.000 0.338 104 H C -0.374 174.759 175.328 -0.326 0.000 1.047 104 H CA -0.617 55.031 56.048 -0.668 0.000 1.435 104 H CB 0.890 30.127 29.762 -0.876 0.000 1.428 104 H HN 0.455 nan 8.280 nan 0.000 0.590 105 W N 4.491 125.656 121.300 -0.224 0.000 2.397 105 W HA -0.024 4.637 4.660 0.001 0.000 0.327 105 W C -0.209 176.237 176.519 -0.122 0.000 1.421 105 W CA -0.214 57.031 57.345 -0.168 0.000 1.288 105 W CB 0.017 29.343 29.460 -0.224 0.000 1.312 105 W HN 0.579 nan 8.180 nan 0.000 0.559 106 D N 7.677 127.908 120.400 -0.283 0.000 3.060 106 D HA 0.178 4.820 4.640 0.003 0.000 0.326 106 D C -1.337 174.792 176.300 -0.284 0.000 1.253 106 D CA -0.951 52.890 54.000 -0.265 0.000 0.737 106 D CB 0.640 41.409 40.800 -0.051 0.000 1.260 106 D HN 0.170 nan 8.370 nan 0.000 0.542 107 P HA -0.081 nan 4.420 nan 0.000 0.223 107 P C 0.712 177.907 177.300 -0.175 0.000 1.151 107 P CA 0.549 63.490 63.100 -0.264 0.000 0.787 107 P CB 0.430 31.938 31.700 -0.320 0.000 0.788 108 K N -0.890 119.387 120.400 -0.204 0.000 2.404 108 K HA 0.252 4.574 4.320 0.003 0.000 0.194 108 K C 1.026 177.577 176.600 -0.081 0.000 1.023 108 K CA 0.526 56.739 56.287 -0.123 0.000 1.094 108 K CB -0.122 32.299 32.500 -0.132 0.000 0.841 108 K HN 0.120 nan 8.250 nan 0.000 0.523 109 G N 1.428 110.186 108.800 -0.070 0.000 2.212 109 G HA2 -0.307 3.654 3.960 0.003 0.000 0.255 109 G HA3 -0.307 3.654 3.960 0.003 0.000 0.255 109 G C 0.749 175.631 174.900 -0.030 0.000 1.062 109 G CA 0.219 45.299 45.100 -0.034 0.000 0.815 109 G HN 0.359 nan 8.290 nan 0.000 0.497 110 A N 0.024 122.824 122.820 -0.033 0.000 1.969 110 A HA 0.338 4.660 4.320 0.003 0.000 0.218 110 A C 1.809 179.359 177.584 -0.056 0.000 1.169 110 A CA 2.050 54.051 52.037 -0.060 0.000 0.635 110 A CB -0.320 18.617 19.000 -0.106 0.000 0.810 110 A HN 1.378 nan 8.150 nan 0.000 0.445 111 K N -0.995 119.415 120.400 0.015 0.000 3.071 111 K HA -0.217 4.104 4.320 0.003 0.000 0.265 111 K C -0.234 176.340 176.600 -0.044 0.000 1.060 111 K CA 1.158 57.469 56.287 0.041 0.000 0.767 111 K CB -1.787 30.721 32.500 0.012 0.000 1.241 111 K HN 0.982 nan 8.250 nan 0.000 0.486 112 Q N -1.283 118.359 119.800 -0.263 0.000 2.426 112 Q HA 0.349 4.691 4.340 0.003 0.000 0.278 112 Q C -1.283 174.219 176.000 -0.830 0.000 1.007 112 Q CA -1.214 54.375 55.803 -0.356 0.000 0.850 112 Q CB 1.173 29.790 28.738 -0.202 0.000 1.427 112 Q HN 0.239 nan 8.270 nan 0.000 0.391 113 H N 0.419 119.106 119.070 -0.639 0.000 2.548 113 H HA 0.758 5.316 4.556 0.003 0.000 0.331 113 H C -0.202 174.939 175.328 -0.312 0.000 1.093 113 H CA 1.454 57.210 56.048 -0.486 0.000 1.367 113 H CB 1.404 31.046 29.762 -0.200 0.000 1.455 113 H HN 0.903 nan 8.280 nan 0.000 0.519 114 G N 2.643 110.934 108.800 -0.849 0.000 2.793 114 G HA2 0.160 4.122 3.960 0.003 0.000 0.248 114 G HA3 0.160 4.122 3.960 0.003 0.000 0.248 114 G C -1.539 172.951 174.900 -0.685 0.000 1.198 114 G CA -0.721 43.998 45.100 -0.635 0.000 0.865 114 G HN 0.477 nan 8.290 nan 0.000 0.534 115 Y N 0.660 120.625 120.300 -0.559 0.000 2.316 115 Y HA 0.380 4.932 4.550 0.004 0.000 0.324 115 Y C -1.242 174.062 175.900 -0.993 0.000 1.267 115 Y CA -1.540 55.910 58.100 -1.083 0.000 1.311 115 Y CB 1.501 39.074 38.460 -1.479 0.000 1.267 115 Y HN 0.194 nan 8.280 nan 0.000 0.516 116 P HA -0.143 nan 4.420 nan 0.000 0.222 116 P C 0.070 177.238 177.300 -0.221 0.000 1.147 116 P CA 1.528 64.349 63.100 -0.465 0.000 0.790 116 P CB -0.049 31.477 31.700 -0.290 0.000 0.780 117 W N -0.923 120.371 121.300 -0.011 0.000 3.223 117 W HA 0.406 5.068 4.660 0.004 0.000 0.389 117 W C 0.114 176.621 176.519 -0.021 0.000 1.118 117 W CA -0.600 56.732 57.345 -0.021 0.000 1.902 117 W CB -1.098 28.330 29.460 -0.053 0.000 1.094 117 W HN -0.120 nan 8.180 nan 0.000 0.666 118 Q N 1.750 121.513 119.800 -0.063 0.000 2.325 118 Q HA 0.110 4.452 4.340 0.003 0.000 0.262 118 Q C 0.530 176.506 176.000 -0.040 0.000 0.968 118 Q CA -0.285 55.510 55.803 -0.015 0.000 0.877 118 Q CB 1.293 30.006 28.738 -0.042 0.000 1.253 118 Q HN 0.024 nan 8.270 nan 0.000 0.448 119 D N 2.433 122.827 120.400 -0.010 0.000 2.269 119 D HA -0.107 4.535 4.640 0.003 0.000 0.208 119 D C 0.143 176.409 176.300 -0.057 0.000 0.963 119 D CA 0.888 54.871 54.000 -0.029 0.000 0.864 119 D CB 0.406 41.200 40.800 -0.010 0.000 0.936 119 D HN 0.673 nan 8.370 nan 0.000 0.505 120 D N 0.063 120.427 120.400 -0.060 0.000 2.722 120 D HA 0.263 4.905 4.640 0.003 0.000 0.239 120 D C -0.069 176.151 176.300 -0.133 0.000 1.249 120 D CA -0.379 53.572 54.000 -0.081 0.000 0.830 120 D CB -0.061 40.703 40.800 -0.060 0.000 1.025 120 D HN -0.092 nan 8.370 nan 0.000 0.486 121 A N 0.107 122.828 122.820 -0.165 0.000 2.330 121 A HA 0.501 4.823 4.320 0.003 0.000 0.329 121 A C -0.536 176.926 177.584 -0.203 0.000 1.135 121 A CA -0.858 51.021 52.037 -0.264 0.000 0.817 121 A CB 0.376 19.203 19.000 -0.289 0.000 1.269 121 A HN 0.385 nan 8.150 nan 0.000 0.469 122 H N 0.505 119.501 119.070 -0.123 0.000 3.140 122 H HA -0.018 4.541 4.556 0.004 0.000 0.316 122 H C 1.030 176.261 175.328 -0.161 0.000 0.986 122 H CA 0.016 55.994 56.048 -0.116 0.000 1.397 122 H CB 0.405 30.167 29.762 -0.001 0.000 1.377 122 H HN 0.562 nan 8.280 nan 0.000 0.585 123 L N 3.551 124.691 121.223 -0.140 0.000 2.187 123 L HA -0.062 4.280 4.340 0.003 0.000 0.213 123 L C 2.279 179.105 176.870 -0.073 0.000 1.100 123 L CA 1.921 56.621 54.840 -0.234 0.000 0.765 123 L CB -0.576 41.124 42.059 -0.598 0.000 0.904 123 L HN 0.852 nan 8.230 nan 0.000 0.437 124 G N -1.648 107.174 108.800 0.036 0.000 2.848 124 G HA2 -0.102 3.860 3.960 0.003 0.000 0.208 124 G HA3 -0.102 3.860 3.960 0.003 0.000 0.208 124 G C 0.019 174.944 174.900 0.042 0.000 1.152 124 G CA -0.117 45.074 45.100 0.152 0.000 0.789 124 G HN 0.309 nan 8.290 nan 0.000 0.531 125 D N 1.046 121.468 120.400 0.037 0.000 2.344 125 D HA 0.300 4.942 4.640 0.003 0.000 0.253 125 D C 0.586 176.884 176.300 -0.002 0.000 1.255 125 D CA 0.202 54.236 54.000 0.058 0.000 0.894 125 D CB 1.203 41.961 40.800 -0.069 0.000 1.067 125 D HN 0.115 nan 8.370 nan 0.000 0.492 126 L N 3.284 124.510 121.223 0.004 0.000 2.387 126 L HA 0.457 4.798 4.340 0.003 0.000 0.266 126 L C -2.060 174.886 176.870 0.126 0.000 1.059 126 L CA -2.199 52.588 54.840 -0.089 0.000 0.801 126 L CB 0.679 42.457 42.059 -0.469 0.000 1.223 126 L HN 0.032 nan 8.230 nan 0.000 0.456 127 P HA 0.042 nan 4.420 nan 0.000 0.269 127 P C -0.701 176.807 177.300 0.346 0.000 1.209 127 P CA -0.221 63.052 63.100 0.287 0.000 0.776 127 P CB 0.520 32.394 31.700 0.290 0.000 0.876 128 A N 2.837 125.850 122.820 0.320 0.000 2.483 128 A HA 0.196 4.518 4.320 0.003 0.000 0.238 128 A C -0.105 177.562 177.584 0.138 0.000 1.070 128 A CA 0.007 52.167 52.037 0.205 0.000 0.770 128 A CB -0.524 18.561 19.000 0.141 0.000 1.008 128 A HN 0.600 nan 8.150 nan 0.000 0.497 129 L N 1.773 123.005 121.223 0.014 0.000 2.312 129 L HA 0.481 4.823 4.340 0.003 0.000 0.281 129 L C 0.270 177.136 176.870 -0.007 0.000 1.070 129 L CA 0.476 55.236 54.840 -0.134 0.000 0.805 129 L CB 1.429 43.227 42.059 -0.435 0.000 1.174 129 L HN 0.647 nan 8.230 nan 0.000 0.434 130 T N 4.646 119.198 114.554 -0.003 0.000 2.749 130 T HA 0.492 4.843 4.350 0.003 0.000 0.287 130 T C -0.531 174.186 174.700 0.028 0.000 0.970 130 T CA -0.330 61.792 62.100 0.037 0.000 0.980 130 T CB 0.940 69.833 68.868 0.042 0.000 0.924 130 T HN 0.358 nan 8.240 nan 0.000 0.456 131 V N 5.710 125.668 119.914 0.074 0.000 2.384 131 V HA 0.408 4.530 4.120 0.003 0.000 0.287 131 V C 0.344 176.471 176.094 0.054 0.000 1.020 131 V CA -0.855 61.475 62.300 0.050 0.000 0.850 131 V CB 1.186 33.049 31.823 0.066 0.000 0.987 131 V HN 0.754 nan 8.190 nan 0.000 0.436 132 L N 2.562 123.809 121.223 0.041 0.000 2.479 132 L HA 0.329 4.671 4.340 0.003 0.000 0.249 132 L C 1.820 178.736 176.870 0.076 0.000 1.178 132 L CA -0.443 54.435 54.840 0.064 0.000 0.811 132 L CB 0.173 42.267 42.059 0.059 0.000 1.187 132 L HN 0.741 nan 8.230 nan 0.000 0.480 133 H N 0.486 119.565 119.070 0.016 0.000 2.422 133 H HA -0.193 4.365 4.556 0.003 0.000 0.298 133 H C 1.374 176.708 175.328 0.011 0.000 1.098 133 H CA 2.096 58.153 56.048 0.015 0.000 1.315 133 H CB 0.162 29.931 29.762 0.011 0.000 1.382 133 H HN 0.734 nan 8.280 nan 0.000 0.523 134 D N -1.184 119.284 120.400 0.114 0.000 2.336 134 D HA 0.065 4.707 4.640 0.003 0.000 0.229 134 D C 1.577 177.879 176.300 0.003 0.000 1.061 134 D CA 0.719 54.756 54.000 0.062 0.000 0.875 134 D CB -0.502 40.337 40.800 0.064 0.000 0.904 134 D HN 0.529 nan 8.370 nan 0.000 0.525 135 G N 0.007 108.796 108.800 -0.018 0.000 2.159 135 G HA2 -0.253 3.708 3.960 0.003 0.000 0.256 135 G HA3 -0.253 3.708 3.960 0.003 0.000 0.256 135 G C 0.409 175.290 174.900 -0.032 0.000 0.977 135 G CA 0.561 45.641 45.100 -0.033 0.000 0.652 135 G HN 0.825 nan 8.290 nan 0.000 0.531 136 T N -2.048 112.497 114.554 -0.016 0.000 2.929 136 T HA 0.856 5.208 4.350 0.003 0.000 0.284 136 T C -0.116 174.569 174.700 -0.025 0.000 1.014 136 T CA 0.287 62.374 62.100 -0.022 0.000 1.051 136 T CB 2.412 71.275 68.868 -0.007 0.000 1.028 136 T HN 1.797 nan 8.240 nan 0.000 0.485 137 A N 1.693 124.488 122.820 -0.041 0.000 2.357 137 A HA 0.670 4.991 4.320 0.003 0.000 0.295 137 A C 0.663 178.227 177.584 -0.034 0.000 1.121 137 A CA -0.460 51.547 52.037 -0.049 0.000 0.742 137 A CB 1.055 19.993 19.000 -0.103 0.000 1.181 137 A HN 1.206 nan 8.150 nan 0.000 0.454 138 T N -1.551 112.996 114.554 -0.012 0.000 3.087 138 T HA 0.182 4.534 4.350 0.003 0.000 0.283 138 T C 0.227 174.938 174.700 0.020 0.000 0.956 138 T CA -0.097 62.006 62.100 0.004 0.000 0.894 138 T CB -0.453 68.421 68.868 0.010 0.000 1.160 138 T HN 0.593 nan 8.240 nan 0.000 0.532 139 N N 3.576 122.287 118.700 0.019 0.000 2.430 139 N HA 0.221 4.963 4.740 0.003 0.000 0.265 139 N C -2.617 172.933 175.510 0.066 0.000 1.100 139 N CA -1.256 51.819 53.050 0.041 0.000 0.961 139 N CB 1.411 39.923 38.487 0.042 0.000 1.075 139 N HN 0.187 nan 8.380 nan 0.000 0.478 140 P HA 0.098 nan 4.420 nan 0.000 0.274 140 P C -0.663 176.740 177.300 0.172 0.000 1.231 140 P CA -0.321 62.862 63.100 0.138 0.000 0.790 140 P CB 1.332 33.103 31.700 0.117 0.000 0.951 141 V N -0.085 119.984 119.914 0.259 0.000 3.007 141 V HA 0.627 4.749 4.120 0.003 0.000 0.311 141 V C -0.898 175.398 176.094 0.336 0.000 1.120 141 V CA -1.243 61.224 62.300 0.279 0.000 0.980 141 V CB 1.828 33.831 31.823 0.301 0.000 1.033 141 V HN 0.398 nan 8.190 nan 0.000 0.429 142 L N 3.364 124.759 121.223 0.286 0.000 2.309 142 L HA 0.924 5.266 4.340 0.003 0.000 0.282 142 L C 0.350 177.397 176.870 0.294 0.000 1.036 142 L CA -0.195 54.819 54.840 0.289 0.000 0.806 142 L CB 1.477 43.666 42.059 0.217 0.000 1.220 142 L HN 1.132 nan 8.230 nan 0.000 0.429 143 A N 6.953 129.968 122.820 0.325 0.000 2.540 143 A HA 0.555 4.877 4.320 0.003 0.000 0.340 143 A C -1.908 175.805 177.584 0.216 0.000 1.424 143 A CA -1.153 51.037 52.037 0.254 0.000 0.940 143 A CB -0.100 19.082 19.000 0.304 0.000 1.149 143 A HN 0.704 nan 8.150 nan 0.000 0.505 144 P HA -0.135 nan 4.420 nan 0.000 0.226 144 P C 0.922 178.297 177.300 0.125 0.000 1.153 144 P CA 0.864 64.068 63.100 0.174 0.000 0.777 144 P CB 0.246 32.063 31.700 0.195 0.000 0.794 145 R N -0.754 119.812 120.500 0.109 0.000 2.297 145 R HA 0.220 4.562 4.340 0.003 0.000 0.197 145 R C 0.698 177.038 176.300 0.067 0.000 0.943 145 R CA 0.091 56.230 56.100 0.066 0.000 1.038 145 R CB -0.124 30.194 30.300 0.030 0.000 0.957 145 R HN 0.264 nan 8.270 nan 0.000 0.484 146 L N 1.205 122.493 121.223 0.109 0.000 2.287 146 L HA 0.286 4.628 4.340 0.003 0.000 0.287 146 L C 0.733 177.635 176.870 0.053 0.000 1.022 146 L CA -0.477 54.443 54.840 0.134 0.000 0.814 146 L CB 1.548 43.753 42.059 0.243 0.000 1.217 146 L HN -0.171 nan 8.230 nan 0.000 0.420 147 K N 0.929 121.304 120.400 -0.040 0.000 2.350 147 K HA 0.266 4.587 4.320 0.003 0.000 0.196 147 K C 0.257 176.587 176.600 -0.450 0.000 1.084 147 K CA 0.493 56.608 56.287 -0.287 0.000 0.967 147 K CB 0.624 32.871 32.500 -0.423 0.000 0.950 147 K HN 0.476 nan 8.250 nan 0.000 0.512 148 H N 0.361 119.473 119.070 0.070 0.000 2.600 148 H HA 0.250 4.808 4.556 0.003 0.000 0.357 148 H C 1.304 176.660 175.328 0.046 0.000 1.106 148 H CA -0.472 55.605 56.048 0.048 0.000 1.193 148 H CB 2.100 31.892 29.762 0.050 0.000 1.594 148 H HN -0.196 nan 8.280 nan 0.000 0.526 149 L N 0.748 122.046 121.223 0.126 0.000 2.081 149 L HA -0.208 4.134 4.340 0.003 0.000 0.212 149 L C 1.448 178.365 176.870 0.078 0.000 1.080 149 L CA 1.282 56.159 54.840 0.061 0.000 0.754 149 L CB -0.104 41.968 42.059 0.021 0.000 0.893 149 L HN 0.552 nan 8.230 nan 0.000 0.433 150 D N -0.158 120.300 120.400 0.096 0.000 2.263 150 D HA -0.164 4.478 4.640 0.003 0.000 0.208 150 D C 1.625 177.986 176.300 0.103 0.000 0.971 150 D CA 0.982 55.023 54.000 0.069 0.000 0.867 150 D CB -0.165 40.660 40.800 0.042 0.000 0.929 150 D HN 0.352 nan 8.370 nan 0.000 0.492 151 D N -0.298 120.204 120.400 0.170 0.000 2.269 151 D HA -0.083 4.558 4.640 0.003 0.000 0.208 151 D C 2.111 178.528 176.300 0.195 0.000 0.963 151 D CA 0.408 54.549 54.000 0.235 0.000 0.864 151 D CB 0.237 41.229 40.800 0.320 0.000 0.936 151 D HN 0.259 nan 8.370 nan 0.000 0.505 152 V N -1.874 118.106 119.914 0.111 0.000 3.650 152 V HA 0.202 4.323 4.120 0.003 0.000 0.271 152 V C 0.826 176.928 176.094 0.013 0.000 1.281 152 V CA -0.292 62.008 62.300 -0.000 0.000 1.120 152 V CB -0.389 31.471 31.823 0.062 0.000 0.856 152 V HN -0.119 nan 8.190 nan 0.000 0.443 153 R N 1.373 121.870 120.500 -0.004 0.000 2.623 153 R HA 0.444 4.785 4.340 0.003 0.000 0.271 153 R C 1.325 177.482 176.300 -0.238 0.000 1.043 153 R CA 0.843 56.897 56.100 -0.077 0.000 1.083 153 R CB 0.219 30.487 30.300 -0.053 0.000 0.974 153 R HN 0.674 nan 8.270 nan 0.000 0.436 154 G N 1.203 109.828 108.800 -0.291 0.000 2.132 154 G HA2 -0.208 3.754 3.960 0.003 0.000 0.234 154 G HA3 -0.208 3.754 3.960 0.003 0.000 0.234 154 G C -0.109 174.299 174.900 -0.821 0.000 0.989 154 G CA -0.183 44.633 45.100 -0.473 0.000 0.676 154 G HN 0.707 nan 8.290 nan 0.000 0.522 155 H N -0.456 118.478 119.070 -0.227 0.000 3.043 155 H HA 0.801 5.359 4.556 0.002 0.000 0.302 155 H C 0.194 175.436 175.328 -0.144 0.000 1.506 155 H CA 0.118 56.006 56.048 -0.266 0.000 1.282 155 H CB 1.541 30.968 29.762 -0.559 0.000 1.914 155 H HN 0.579 nan 8.280 nan 0.000 0.625 156 S N 0.409 116.137 115.700 0.046 0.000 2.568 156 S HA 0.526 4.998 4.470 0.003 0.000 0.293 156 S C -0.748 173.873 174.600 0.035 0.000 1.089 156 S CA -0.754 57.461 58.200 0.025 0.000 0.945 156 S CB 2.110 65.315 63.200 0.009 0.000 1.077 156 S HN 0.398 nan 8.310 nan 0.000 0.485 157 I N 1.774 122.355 120.570 0.017 0.000 2.378 157 I HA 0.725 4.897 4.170 0.003 0.000 0.291 157 I C -0.964 175.148 176.117 -0.009 0.000 0.992 157 I CA -1.242 60.057 61.300 -0.001 0.000 1.154 157 I CB 1.513 39.536 38.000 0.039 0.000 1.315 157 I HN 0.892 nan 8.210 nan 0.000 0.448 158 M N 8.249 127.835 119.600 -0.024 0.000 2.383 158 M HA 0.622 5.104 4.480 0.003 0.000 0.325 158 M C -1.584 174.720 176.300 0.006 0.000 1.092 158 M CA -0.247 54.980 55.300 -0.122 0.000 0.961 158 M CB 1.578 33.953 32.600 -0.375 0.000 1.672 158 M HN 0.410 nan 8.290 nan 0.000 0.438 159 I N 4.471 125.001 120.570 -0.067 0.000 2.389 159 I HA 0.359 4.531 4.170 0.003 0.000 0.288 159 I C -0.311 175.734 176.117 -0.119 0.000 0.999 159 I CA -0.750 60.547 61.300 -0.005 0.000 1.129 159 I CB 1.256 39.217 38.000 -0.065 0.000 1.288 159 I HN 0.579 nan 8.210 nan 0.000 0.444 160 H N 2.929 122.037 119.070 0.064 0.000 2.495 160 H HA 0.132 4.690 4.556 0.002 0.000 0.350 160 H C 0.880 176.331 175.328 0.205 0.000 1.202 160 H CA -0.231 55.882 56.048 0.108 0.000 1.322 160 H CB 2.094 31.933 29.762 0.128 0.000 1.544 160 H HN 0.558 nan 8.280 nan 0.000 0.565 161 T N 1.177 115.888 114.554 0.262 0.000 2.857 161 T HA 0.005 4.356 4.350 0.003 0.000 0.266 161 T C 1.106 175.889 174.700 0.139 0.000 1.048 161 T CA 0.872 63.112 62.100 0.233 0.000 1.139 161 T CB -0.396 68.546 68.868 0.123 0.000 0.874 161 T HN 0.690 nan 8.240 nan 0.000 0.455 162 G N -0.391 108.464 108.800 0.091 0.000 2.588 162 G HA2 0.539 4.500 3.960 0.003 0.000 0.281 162 G HA3 0.539 4.500 3.960 0.003 0.000 0.281 162 G C 0.555 175.417 174.900 -0.063 0.000 1.236 162 G CA -0.227 44.861 45.100 -0.021 0.000 0.969 162 G HN 0.495 nan 8.290 nan 0.000 0.504 163 G N -1.610 107.129 108.800 -0.102 0.000 2.546 163 G HA2 0.434 4.395 3.960 0.003 0.000 0.239 163 G HA3 0.434 4.395 3.960 0.003 0.000 0.239 163 G C -0.994 173.867 174.900 -0.065 0.000 1.476 163 G CA -0.001 45.043 45.100 -0.094 0.000 1.064 163 G HN 0.575 nan 8.290 nan 0.000 0.561 164 D N -0.846 119.496 120.400 -0.097 0.000 2.452 164 D HA 0.093 4.735 4.640 0.003 0.000 0.226 164 D C 0.088 176.213 176.300 -0.292 0.000 1.366 164 D CA -0.621 53.271 54.000 -0.180 0.000 0.986 164 D CB 0.653 41.329 40.800 -0.207 0.000 1.420 164 D HN 0.270 nan 8.370 nan 0.000 0.583 165 N N 2.685 121.271 118.700 -0.191 0.000 2.270 165 N HA -0.050 4.692 4.740 0.003 0.000 0.198 165 N C -0.095 175.312 175.510 -0.171 0.000 1.117 165 N CA 0.108 53.088 53.050 -0.116 0.000 0.845 165 N CB -0.281 38.187 38.487 -0.032 0.000 0.980 165 N HN 0.473 nan 8.380 nan 0.000 0.486 166 H N -1.552 117.430 119.070 -0.147 0.000 2.839 166 H HA -0.146 4.411 4.556 0.003 0.000 0.298 166 H C -0.776 174.250 175.328 -0.503 0.000 1.224 166 H CA 1.017 56.745 56.048 -0.535 0.000 1.144 166 H CB -1.910 27.142 29.762 -1.183 0.000 1.372 166 H HN 0.447 nan 8.280 nan 0.000 0.408 167 S N -1.052 114.611 115.700 -0.061 0.000 2.638 167 S HA 0.283 4.754 4.470 0.003 0.000 0.274 167 S C 0.187 174.824 174.600 0.061 0.000 1.157 167 S CA -0.669 57.517 58.200 -0.024 0.000 0.826 167 S CB 1.636 64.837 63.200 0.002 0.000 1.139 167 S HN 0.186 nan 8.310 nan 0.000 0.474 168 D N 1.011 121.432 120.400 0.036 0.000 2.325 168 D HA 0.144 4.786 4.640 0.003 0.000 0.225 168 D C -0.420 175.907 176.300 0.045 0.000 1.096 168 D CA 0.467 54.476 54.000 0.014 0.000 0.844 168 D CB 0.021 40.820 40.800 -0.003 0.000 0.925 168 D HN 0.502 nan 8.370 nan 0.000 0.513 169 H N 0.442 119.494 119.070 -0.030 0.000 2.609 169 H HA 0.234 4.791 4.556 0.003 0.000 0.344 169 H C -1.879 173.439 175.328 -0.018 0.000 1.040 169 H CA -1.468 54.567 56.048 -0.021 0.000 1.216 169 H CB 2.264 32.018 29.762 -0.013 0.000 1.529 169 H HN -0.260 nan 8.280 nan 0.000 0.519 170 P HA 0.161 nan 4.420 nan 0.000 0.240 170 P C -0.440 176.695 177.300 -0.275 0.000 1.190 170 P CA 0.284 62.934 63.100 -0.749 0.000 0.781 170 P CB 0.698 32.035 31.700 -0.606 0.000 0.931 171 A N 1.324 124.042 122.820 -0.170 0.000 2.350 171 A HA 0.681 5.003 4.320 0.003 0.000 0.324 171 A C -2.740 174.784 177.584 -0.101 0.000 1.118 171 A CA -2.205 49.764 52.037 -0.113 0.000 0.783 171 A CB 0.871 19.808 19.000 -0.104 0.000 1.236 171 A HN -0.118 nan 8.150 nan 0.000 0.457 172 P HA 0.236 nan 4.420 nan 0.000 0.269 172 P C 0.124 177.299 177.300 -0.210 0.000 1.209 172 P CA 0.378 63.405 63.100 -0.122 0.000 0.776 172 P CB 0.367 32.001 31.700 -0.110 0.000 0.876 173 L N 0.787 121.831 121.223 -0.299 0.000 3.865 173 L HA -0.285 4.057 4.340 0.003 0.000 0.408 173 L C 1.233 177.681 176.870 -0.703 0.000 1.209 173 L CA 0.638 55.077 54.840 -0.668 0.000 0.940 173 L CB -2.622 39.061 42.059 -0.628 0.000 1.971 173 L HN 0.841 nan 8.230 nan 0.000 0.899 174 G N -1.596 107.007 108.800 -0.329 0.000 2.184 174 G HA2 0.006 3.967 3.960 0.003 0.000 0.264 174 G HA3 0.006 3.967 3.960 0.003 0.000 0.264 174 G C 1.158 175.974 174.900 -0.139 0.000 0.975 174 G CA 0.620 45.635 45.100 -0.141 0.000 0.642 174 G HN 1.955 nan 8.290 nan 0.000 0.536 175 G N -1.386 107.322 108.800 -0.153 0.000 2.132 175 G HA2 0.115 4.077 3.960 0.003 0.000 0.234 175 G HA3 0.115 4.077 3.960 0.003 0.000 0.234 175 G C 1.878 176.725 174.900 -0.088 0.000 0.989 175 G CA 1.094 46.129 45.100 -0.107 0.000 0.676 175 G HN 1.913 nan 8.290 nan 0.000 0.522 176 G N 0.032 108.753 108.800 -0.132 0.000 2.432 176 G HA2 0.398 4.360 3.960 0.003 0.000 0.219 176 G HA3 0.398 4.360 3.960 0.003 0.000 0.219 176 G C 1.945 176.883 174.900 0.063 0.000 1.135 176 G CA 1.775 46.824 45.100 -0.085 0.000 0.767 176 G HN 2.188 nan 8.290 nan 0.000 0.550 177 G N 0.210 109.033 108.800 0.037 0.000 2.564 177 G HA2 -0.204 3.758 3.960 0.003 0.000 0.273 177 G HA3 -0.204 3.758 3.960 0.003 0.000 0.273 177 G C -2.094 172.952 174.900 0.243 0.000 1.242 177 G CA -0.060 45.100 45.100 0.101 0.000 0.951 177 G HN 0.518 nan 8.290 nan 0.000 0.564 178 P HA 0.258 nan 4.420 nan 0.000 0.269 178 P C 0.032 177.403 177.300 0.118 0.000 1.211 178 P CA 0.281 63.458 63.100 0.128 0.000 0.781 178 P CB 0.222 31.961 31.700 0.064 0.000 0.877 179 R N 2.450 122.942 120.500 -0.014 0.000 2.210 179 R HA 0.227 4.569 4.340 0.003 0.000 0.338 179 R C 1.050 177.268 176.300 -0.136 0.000 1.062 179 R CA -0.264 55.710 56.100 -0.210 0.000 0.902 179 R CB 0.309 30.478 30.300 -0.218 0.000 1.050 179 R HN 0.526 nan 8.270 nan 0.000 0.461 180 M N 1.573 121.090 119.600 -0.137 0.000 2.552 180 M HA 0.241 4.723 4.480 0.003 0.000 0.264 180 M C -0.241 175.999 176.300 -0.100 0.000 1.159 180 M CA 1.090 56.342 55.300 -0.081 0.000 1.176 180 M CB 0.565 33.144 32.600 -0.035 0.000 1.327 180 M HN 0.582 nan 8.290 nan 0.000 0.481 181 A N -0.737 122.007 122.820 -0.128 0.000 2.587 181 A HA 0.635 4.956 4.320 0.003 0.000 0.293 181 A C -1.469 176.052 177.584 -0.106 0.000 1.087 181 A CA -0.594 51.381 52.037 -0.104 0.000 0.692 181 A CB 1.285 20.226 19.000 -0.099 0.000 1.291 181 A HN 0.450 nan 8.150 nan 0.000 0.407 182 c N -0.029 118.526 118.600 -0.074 0.000 3.241 182 c HA 0.884 5.456 4.570 0.003 0.000 0.348 182 c C -0.084 173.988 174.090 -0.030 0.000 1.180 182 c CA 0.616 56.904 56.329 -0.068 0.000 1.273 182 c CB 1.036 43.483 42.510 -0.105 0.000 1.620 182 c HN 2.026 nan 8.230 nan 0.000 0.510 183 G N 2.550 111.345 108.800 -0.009 0.000 2.696 183 G HA2 0.627 4.589 3.960 0.003 0.000 0.295 183 G HA3 0.627 4.589 3.960 0.003 0.000 0.295 183 G C -1.586 173.315 174.900 0.001 0.000 1.398 183 G CA -0.354 44.746 45.100 0.001 0.000 0.920 183 G HN 0.930 nan 8.290 nan 0.000 0.492 184 V N 1.740 121.649 119.914 -0.008 0.000 2.498 184 V HA 0.296 4.418 4.120 0.003 0.000 0.279 184 V C 0.376 176.463 176.094 -0.012 0.000 1.048 184 V CA -0.384 61.906 62.300 -0.017 0.000 0.967 184 V CB 1.314 33.120 31.823 -0.030 0.000 0.988 184 V HN 0.545 nan 8.190 nan 0.000 0.473 185 I N 5.703 126.263 120.570 -0.017 0.000 2.322 185 I HA 0.239 4.411 4.170 0.003 0.000 0.292 185 I C 0.683 176.773 176.117 -0.045 0.000 1.060 185 I CA -0.098 61.192 61.300 -0.016 0.000 1.309 185 I CB 0.157 38.156 38.000 -0.001 0.000 1.415 185 I HN 0.613 nan 8.210 nan 0.000 0.492 186 K N 0.000 120.379 120.400 -0.035 0.000 2.780 186 K HA 0.000 4.322 4.320 0.003 0.000 0.191 186 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 186 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543