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 2aqr_1_A DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEQ 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 0.000 177.573 177.584 -0.018 0.000 1.274 32 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 32 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 33 S N 1.487 117.174 115.700 -0.023 0.000 2.604 33 S HA 0.666 5.142 4.470 0.010 0.000 0.296 33 S C -1.776 172.804 174.600 -0.032 0.000 1.097 33 S CA -0.420 57.761 58.200 -0.033 0.000 0.883 33 S CB 0.670 63.857 63.200 -0.022 0.000 1.081 33 S HN 0.933 nan 8.310 nan 0.000 0.448 34 I N 3.259 123.802 120.570 -0.045 0.000 2.478 34 I HA 0.409 4.584 4.170 0.010 0.000 0.287 34 I C -0.322 175.780 176.117 -0.025 0.000 1.042 34 I CA -0.453 60.826 61.300 -0.035 0.000 1.067 34 I CB 1.959 39.933 38.000 -0.043 0.000 1.233 34 I HN 0.681 nan 8.210 nan 0.000 0.431 35 E N 6.671 126.865 120.200 -0.010 0.000 2.081 35 E HA 0.415 4.771 4.350 0.010 0.000 0.281 35 E C -1.403 175.203 176.600 0.011 0.000 0.986 35 E CA -0.562 55.840 56.400 0.003 0.000 0.796 35 E CB 1.376 31.078 29.700 0.004 0.000 1.085 35 E HN 0.360 nan 8.360 nan 0.000 0.398 36 V N 5.678 125.609 119.914 0.029 0.000 2.383 36 V HA 0.180 4.306 4.120 0.010 0.000 0.275 36 V C 0.283 176.398 176.094 0.036 0.000 1.036 36 V CA -0.653 61.668 62.300 0.036 0.000 0.889 36 V CB 1.190 33.052 31.823 0.064 0.000 0.985 36 V HN 0.612 nan 8.190 nan 0.000 0.459 37 K N 4.323 124.735 120.400 0.020 0.000 2.349 37 K HA 0.470 4.796 4.320 0.010 0.000 0.288 37 K C -0.995 175.613 176.600 0.014 0.000 1.058 37 K CA -0.273 56.022 56.287 0.013 0.000 0.953 37 K CB 0.982 33.484 32.500 0.003 0.000 0.997 37 K HN 0.518 nan 8.250 nan 0.000 0.477 38 V N 4.937 124.859 119.914 0.013 0.000 2.513 38 V HA 0.273 4.399 4.120 0.010 0.000 0.299 38 V C -0.439 175.647 176.094 -0.013 0.000 1.035 38 V CA -0.763 61.541 62.300 0.007 0.000 0.889 38 V CB 1.620 33.455 31.823 0.020 0.000 0.988 38 V HN 0.824 nan 8.190 nan 0.000 0.440 39 Q N 2.429 122.215 119.800 -0.023 0.000 2.365 39 Q HA 0.445 4.791 4.340 0.010 0.000 0.269 39 Q C -0.776 175.197 176.000 -0.045 0.000 1.061 39 Q CA -0.665 55.120 55.803 -0.031 0.000 0.816 39 Q CB 2.942 31.664 28.738 -0.027 0.000 1.325 39 Q HN 0.762 nan 8.270 nan 0.000 0.446 40 Q N 2.623 122.394 119.800 -0.047 0.000 2.304 40 Q HA 0.247 4.593 4.340 0.010 0.000 0.260 40 Q C -1.177 174.794 176.000 -0.048 0.000 0.965 40 Q CA -0.143 55.626 55.803 -0.056 0.000 0.898 40 Q CB 0.571 29.276 28.738 -0.054 0.000 1.196 40 Q HN 0.542 nan 8.270 nan 0.000 0.402 41 L N 3.808 124.999 121.223 -0.054 0.000 2.292 41 L HA 0.381 4.727 4.340 0.010 0.000 0.284 41 L C -0.237 176.611 176.870 -0.036 0.000 1.065 41 L CA -0.294 54.519 54.840 -0.046 0.000 0.806 41 L CB 0.969 42.993 42.059 -0.057 0.000 1.175 41 L HN 0.690 nan 8.230 nan 0.000 0.431 42 D N 4.436 124.819 120.400 -0.028 0.000 2.337 42 D HA 0.214 4.860 4.640 0.010 0.000 0.238 42 D C -2.158 174.131 176.300 -0.018 0.000 1.331 42 D CA -1.285 52.702 54.000 -0.022 0.000 0.967 42 D CB 2.063 42.851 40.800 -0.020 0.000 1.382 42 D HN 0.116 nan 8.370 nan 0.000 0.549 43 P HA -0.095 nan 4.420 nan 0.000 0.223 43 P C 1.286 178.580 177.300 -0.010 0.000 1.144 43 P CA 0.607 63.699 63.100 -0.013 0.000 0.783 43 P CB 0.740 32.433 31.700 -0.011 0.000 0.771 44 V N -0.752 119.156 119.914 -0.010 0.000 2.502 44 V HA -0.039 4.087 4.120 0.010 0.000 0.234 44 V C 1.851 177.939 176.094 -0.009 0.000 1.072 44 V CA 1.434 63.729 62.300 -0.008 0.000 1.094 44 V CB -1.105 30.713 31.823 -0.007 0.000 0.761 44 V HN 0.043 nan 8.190 nan 0.000 0.489 45 N N 0.290 118.984 118.700 -0.010 0.000 2.396 45 N HA 0.228 4.973 4.740 0.010 0.000 0.180 45 N C 0.735 176.238 175.510 -0.012 0.000 1.028 45 N CA 0.704 53.748 53.050 -0.010 0.000 0.893 45 N CB 0.220 38.701 38.487 -0.011 0.000 0.967 45 N HN 0.586 nan 8.380 nan 0.000 0.440 46 G N 0.765 109.557 108.800 -0.013 0.000 2.640 46 G HA2 -0.160 3.806 3.960 0.010 0.000 0.686 46 G HA3 -0.160 3.806 3.960 0.010 0.000 0.686 46 G C -1.271 173.618 174.900 -0.018 0.000 1.229 46 G CA -0.998 44.094 45.100 -0.014 0.000 0.796 46 G HN 0.045 nan 8.290 nan 0.000 0.654 47 N N 0.488 119.176 118.700 -0.019 0.000 2.399 47 N HA 0.565 5.311 4.740 0.010 0.000 0.250 47 N C 0.137 175.634 175.510 -0.022 0.000 1.272 47 N CA 0.191 53.227 53.050 -0.023 0.000 0.928 47 N CB 0.781 39.253 38.487 -0.025 0.000 1.158 47 N HN 0.665 nan 8.380 nan 0.000 0.463 48 K N 0.315 120.700 120.400 -0.025 0.000 2.501 48 K HA 0.248 4.573 4.320 0.010 0.000 0.252 48 K C -1.559 175.026 176.600 -0.025 0.000 0.934 48 K CA -0.781 55.492 56.287 -0.023 0.000 0.797 48 K CB 1.941 34.427 32.500 -0.024 0.000 1.270 48 K HN 0.386 nan 8.250 nan 0.000 0.431 49 D N 2.237 122.624 120.400 -0.021 0.000 2.458 49 D HA 0.002 4.648 4.640 0.010 0.000 0.243 49 D C 0.955 177.241 176.300 -0.024 0.000 1.146 49 D CA 0.185 54.173 54.000 -0.020 0.000 0.877 49 D CB 1.303 42.094 40.800 -0.015 0.000 1.176 49 D HN 0.356 nan 8.370 nan 0.000 0.461 50 V N -0.376 119.521 119.914 -0.027 0.000 3.477 50 V HA 0.561 4.687 4.120 0.010 0.000 0.297 50 V C 0.856 176.933 176.094 -0.027 0.000 1.433 50 V CA 0.534 62.813 62.300 -0.034 0.000 1.052 50 V CB 0.084 31.876 31.823 -0.052 0.000 0.895 50 V HN 0.774 nan 8.190 nan 0.000 0.438 51 G N 0.894 109.685 108.800 -0.016 0.000 2.250 51 G HA2 0.339 4.305 3.960 0.010 0.000 0.252 51 G HA3 0.339 4.305 3.960 0.010 0.000 0.252 51 G C -0.284 174.619 174.900 0.005 0.000 1.325 51 G CA 0.383 45.479 45.100 -0.007 0.000 1.091 51 G HN 1.335 nan 8.290 nan 0.000 0.476 52 T N -3.202 111.362 114.554 0.016 0.000 2.865 52 T HA 0.757 5.113 4.350 0.010 0.000 0.294 52 T C -1.286 173.451 174.700 0.061 0.000 1.119 52 T CA -0.353 61.767 62.100 0.034 0.000 1.007 52 T CB 2.110 70.994 68.868 0.027 0.000 1.225 52 T HN 1.540 nan 8.240 nan 0.000 0.515 53 V N 1.615 121.585 119.914 0.094 0.000 2.482 53 V HA 0.532 4.658 4.120 0.010 0.000 0.295 53 V C -0.214 175.948 176.094 0.113 0.000 1.026 53 V CA -0.634 61.760 62.300 0.157 0.000 0.856 53 V CB 1.901 33.897 31.823 0.290 0.000 1.001 53 V HN 1.163 nan 8.190 nan 0.000 0.424 54 T N 6.622 121.226 114.554 0.082 0.000 2.767 54 T HA 0.636 4.992 4.350 0.010 0.000 0.288 54 T C -0.151 174.523 174.700 -0.043 0.000 0.963 54 T CA -0.073 62.038 62.100 0.020 0.000 1.019 54 T CB 0.728 69.604 68.868 0.015 0.000 0.923 54 T HN 0.391 nan 8.240 nan 0.000 0.468 55 I N 3.969 124.461 120.570 -0.130 0.000 2.354 55 I HA 0.452 4.628 4.170 0.010 0.000 0.292 55 I C 0.672 176.664 176.117 -0.208 0.000 0.989 55 I CA -0.652 60.453 61.300 -0.325 0.000 1.188 55 I CB 1.469 39.204 38.000 -0.442 0.000 1.342 55 I HN 0.663 nan 8.210 nan 0.000 0.457 56 T N 1.204 115.639 114.554 -0.199 0.000 2.901 56 T HA 0.523 4.878 4.350 0.010 0.000 0.293 56 T C -0.643 174.000 174.700 -0.096 0.000 1.084 56 T CA -1.068 60.969 62.100 -0.105 0.000 1.008 56 T CB 1.930 70.767 68.868 -0.051 0.000 1.170 56 T HN 0.468 nan 8.240 nan 0.000 0.509 57 E N 1.049 121.218 120.200 -0.052 0.000 2.216 57 E HA 0.562 4.918 4.350 0.010 0.000 0.279 57 E C -0.170 176.423 176.600 -0.013 0.000 0.997 57 E CA -0.812 55.565 56.400 -0.038 0.000 0.817 57 E CB 1.561 31.244 29.700 -0.029 0.000 1.096 57 E HN 0.789 nan 8.360 nan 0.000 0.393 58 S N 1.983 117.684 115.700 0.003 0.000 2.715 58 S HA 0.291 4.767 4.470 0.010 0.000 0.307 58 S C 0.541 175.133 174.600 -0.013 0.000 1.119 58 S CA -0.896 57.326 58.200 0.037 0.000 0.937 58 S CB 1.135 64.401 63.200 0.109 0.000 1.150 58 S HN 0.412 nan 8.310 nan 0.000 0.521 59 N N -0.218 118.457 118.700 -0.041 0.000 2.573 59 N HA 0.026 4.771 4.740 0.010 0.000 0.187 59 N C -0.144 175.033 175.510 -0.556 0.000 1.107 59 N CA 0.948 53.829 53.050 -0.281 0.000 0.918 59 N CB -0.409 37.862 38.487 -0.360 0.000 0.966 59 N HN 0.678 nan 8.380 nan 0.000 0.448 60 Y N -0.707 119.596 120.300 0.006 0.000 2.557 60 Y HA 0.430 4.987 4.550 0.011 0.000 0.247 60 Y C 1.388 177.304 175.900 0.027 0.000 1.164 60 Y CA -0.107 58.003 58.100 0.017 0.000 1.218 60 Y CB 0.824 39.300 38.460 0.026 0.000 1.210 60 Y HN -0.041 nan 8.280 nan 0.000 0.529 61 G N -0.147 108.701 108.800 0.080 0.000 2.343 61 G HA2 -0.029 3.936 3.960 0.010 0.000 0.465 61 G HA3 -0.029 3.936 3.960 0.010 0.000 0.465 61 G C -1.459 173.485 174.900 0.073 0.000 1.282 61 G CA -1.297 43.846 45.100 0.072 0.000 0.996 61 G HN -0.016 nan 8.290 nan 0.000 0.521 62 L N 0.093 121.369 121.223 0.089 0.000 2.416 62 L HA 0.464 4.810 4.340 0.010 0.000 0.272 62 L C 0.468 177.390 176.870 0.087 0.000 1.161 62 L CA -0.630 54.222 54.840 0.020 0.000 0.845 62 L CB 1.053 43.095 42.059 -0.029 0.000 1.119 62 L HN 0.369 nan 8.230 nan 0.000 0.464 63 V N 3.863 123.751 119.914 -0.043 0.000 2.398 63 V HA 0.336 4.462 4.120 0.010 0.000 0.286 63 V C -0.402 175.646 176.094 -0.078 0.000 1.026 63 V CA -0.385 61.959 62.300 0.073 0.000 0.868 63 V CB 1.431 33.295 31.823 0.069 0.000 0.982 63 V HN 0.339 nan 8.190 nan 0.000 0.443 64 F N 2.221 122.253 119.950 0.137 0.000 2.361 64 F HA 0.475 5.008 4.527 0.011 0.000 0.364 64 F C 0.743 176.646 175.800 0.173 0.000 1.117 64 F CA -0.451 57.654 58.000 0.175 0.000 1.071 64 F CB 1.606 40.767 39.000 0.269 0.000 1.188 64 F HN 0.323 nan 8.300 nan 0.000 0.464 65 T N 5.881 120.567 114.554 0.221 0.000 2.770 65 T HA 0.341 4.697 4.350 0.010 0.000 0.297 65 T C -2.565 172.217 174.700 0.137 0.000 0.997 65 T CA -1.416 60.776 62.100 0.153 0.000 0.949 65 T CB 1.144 70.063 68.868 0.086 0.000 0.941 65 T HN 0.222 nan 8.240 nan 0.000 0.457 66 P HA 0.470 nan 4.420 nan 0.000 0.282 66 P C -0.903 176.416 177.300 0.031 0.000 1.259 66 P CA -0.436 62.701 63.100 0.062 0.000 0.826 66 P CB 1.167 32.859 31.700 -0.013 0.000 1.064 67 D N 1.492 121.903 120.400 0.018 0.000 2.823 67 D HA 0.345 4.991 4.640 0.010 0.000 0.255 67 D C -1.062 175.235 176.300 -0.005 0.000 1.257 67 D CA -0.093 53.912 54.000 0.008 0.000 0.803 67 D CB -0.476 40.332 40.800 0.015 0.000 1.384 67 D HN 0.179 nan 8.370 nan 0.000 0.541 68 L N 1.290 122.500 121.223 -0.023 0.000 2.319 68 L HA 0.664 5.010 4.340 0.010 0.000 0.267 68 L C 0.137 176.982 176.870 -0.042 0.000 1.011 68 L CA -0.832 53.985 54.840 -0.039 0.000 0.818 68 L CB 2.023 44.041 42.059 -0.070 0.000 1.316 68 L HN 0.204 nan 8.230 nan 0.000 0.432 69 Q N -0.294 119.479 119.800 -0.045 0.000 2.565 69 Q HA 0.597 4.943 4.340 0.010 0.000 0.294 69 Q C 0.198 176.167 176.000 -0.052 0.000 1.005 69 Q CA -0.466 55.312 55.803 -0.042 0.000 0.771 69 Q CB 1.976 30.697 28.738 -0.028 0.000 1.486 69 Q HN 0.753 nan 8.270 nan 0.000 0.422 70 G N 0.233 109.004 108.800 -0.049 0.000 2.153 70 G HA2 -0.241 3.725 3.960 0.010 0.000 0.252 70 G HA3 -0.241 3.725 3.960 0.010 0.000 0.252 70 G C -0.286 174.573 174.900 -0.069 0.000 0.994 70 G CA 0.651 45.720 45.100 -0.052 0.000 0.698 70 G HN 0.399 nan 8.290 nan 0.000 0.521 71 L N 0.754 121.924 121.223 -0.087 0.000 2.387 71 L HA 0.639 4.985 4.340 0.010 0.000 0.266 71 L C 1.308 178.133 176.870 -0.075 0.000 1.059 71 L CA -0.437 54.328 54.840 -0.126 0.000 0.801 71 L CB 1.550 43.479 42.059 -0.216 0.000 1.223 71 L HN 0.351 nan 8.230 nan 0.000 0.456 72 S N -0.409 115.267 115.700 -0.040 0.000 2.565 72 S HA 0.116 4.592 4.470 0.010 0.000 0.276 72 S C -0.196 174.504 174.600 0.167 0.000 1.326 72 S CA -0.750 57.486 58.200 0.060 0.000 1.045 72 S CB 1.040 64.307 63.200 0.113 0.000 0.918 72 S HN 0.643 nan 8.310 nan 0.000 0.505 73 E N 1.470 121.705 120.200 0.059 0.000 2.452 73 E HA 0.415 4.770 4.350 0.010 0.000 0.261 73 E C 0.629 177.265 176.600 0.061 0.000 0.987 73 E CA 0.695 57.126 56.400 0.052 0.000 0.926 73 E CB -0.203 29.485 29.700 -0.020 0.000 0.934 73 E HN 1.089 nan 8.360 nan 0.000 0.452 74 G N 2.424 111.250 108.800 0.045 0.000 2.331 74 G HA2 -0.074 3.892 3.960 0.010 0.000 0.402 74 G HA3 -0.074 3.892 3.960 0.010 0.000 0.402 74 G C -1.260 173.578 174.900 -0.103 0.000 1.275 74 G CA -0.740 44.323 45.100 -0.062 0.000 1.003 74 G HN 0.536 nan 8.290 nan 0.000 0.500 75 L N 1.365 122.479 121.223 -0.181 0.000 2.312 75 L HA 0.562 4.907 4.340 0.010 0.000 0.281 75 L C 0.151 176.830 176.870 -0.317 0.000 1.070 75 L CA -0.782 53.980 54.840 -0.130 0.000 0.805 75 L CB 1.199 43.225 42.059 -0.056 0.000 1.174 75 L HN 0.545 nan 8.230 nan 0.000 0.434 76 H N 1.687 120.736 119.070 -0.035 0.000 2.600 76 H HA 0.251 4.815 4.556 0.014 0.000 0.357 76 H C 0.016 175.334 175.328 -0.018 0.000 1.106 76 H CA -0.723 55.310 56.048 -0.024 0.000 1.193 76 H CB 2.071 31.804 29.762 -0.049 0.000 1.594 76 H HN 0.748 nan 8.280 nan 0.000 0.526 77 G N 1.618 110.488 108.800 0.117 0.000 2.353 77 G HA2 0.133 4.099 3.960 0.010 0.000 0.239 77 G HA3 0.133 4.099 3.960 0.010 0.000 0.239 77 G C -0.961 173.904 174.900 -0.059 0.000 1.295 77 G CA 0.215 45.311 45.100 -0.006 0.000 0.884 77 G HN 0.343 nan 8.290 nan 0.000 0.537 78 F N 2.999 122.586 119.950 -0.605 0.000 2.612 78 F HA 0.510 5.043 4.527 0.010 0.000 0.332 78 F C -0.493 174.956 175.800 -0.584 0.000 1.167 78 F CA -1.253 56.477 58.000 -0.450 0.000 0.970 78 F CB 1.124 40.006 39.000 -0.197 0.000 1.234 78 F HN 0.667 nan 8.300 nan 0.000 0.453 79 H N 4.694 123.733 119.070 -0.051 0.000 3.008 79 H HA 0.594 5.155 4.556 0.009 0.000 0.354 79 H C -1.028 174.221 175.328 -0.132 0.000 1.252 79 H CA -1.185 54.741 56.048 -0.204 0.000 1.117 79 H CB 1.784 31.337 29.762 -0.348 0.000 1.857 79 H HN 0.213 nan 8.280 nan 0.000 0.547 80 I N 2.514 123.084 120.570 0.000 0.000 2.342 80 I HA 0.135 4.311 4.170 0.010 0.000 0.291 80 I C 0.343 176.538 176.117 0.130 0.000 1.010 80 I CA 0.099 61.432 61.300 0.054 0.000 1.308 80 I CB 0.100 38.134 38.000 0.057 0.000 1.400 80 I HN 0.595 nan 8.210 nan 0.000 0.488 81 H N 4.757 123.847 119.070 0.034 0.000 2.525 81 H HA 0.159 4.720 4.556 0.009 0.000 0.340 81 H C 0.807 176.185 175.328 0.084 0.000 1.168 81 H CA -0.488 55.614 56.048 0.090 0.000 1.247 81 H CB 2.135 31.954 29.762 0.094 0.000 1.568 81 H HN 0.583 nan 8.280 nan 0.000 0.536 82 E N 1.604 121.941 120.200 0.229 0.000 2.085 82 E HA -0.147 4.208 4.350 0.010 0.000 0.194 82 E C -0.285 176.476 176.600 0.268 0.000 0.994 82 E CA 0.911 57.465 56.400 0.256 0.000 0.801 82 E CB 0.077 29.932 29.700 0.259 0.000 0.743 82 E HN 0.390 nan 8.360 nan 0.000 0.453 83 N N 2.106 120.914 118.700 0.179 0.000 2.498 83 N HA 0.167 4.913 4.740 0.010 0.000 0.287 83 N C -2.325 173.213 175.510 0.047 0.000 1.097 83 N CA -2.106 51.003 53.050 0.098 0.000 0.973 83 N CB 1.203 39.734 38.487 0.074 0.000 1.153 83 N HN 0.083 nan 8.380 nan 0.000 0.472 84 P HA 0.083 nan 4.420 nan 0.000 0.220 84 P C -0.739 176.546 177.300 -0.025 0.000 1.806 84 P CA 0.097 63.169 63.100 -0.047 0.000 0.976 84 P CB -0.009 31.629 31.700 -0.104 0.000 1.952 85 S N 0.283 115.978 115.700 -0.008 0.000 2.533 85 S HA 0.370 4.846 4.470 0.010 0.000 0.271 85 S C -0.095 174.495 174.600 -0.017 0.000 1.143 85 S CA -0.413 57.780 58.200 -0.011 0.000 0.891 85 S CB 0.788 63.986 63.200 -0.003 0.000 1.105 85 S HN 0.216 nan 8.310 nan 0.000 0.468 86 c N 2.992 121.576 118.600 -0.026 0.000 3.255 86 c HA 0.426 5.002 4.570 0.010 0.000 0.282 86 c C 0.334 174.403 174.090 -0.035 0.000 1.441 86 c CA -0.500 55.804 56.329 -0.041 0.000 1.785 86 c CB -1.090 41.393 42.510 -0.044 0.000 2.583 86 c HN 0.738 nan 8.230 nan 0.000 0.615 87 E N 3.321 123.508 120.200 -0.023 0.000 2.390 87 E HA 0.206 4.562 4.350 0.010 0.000 0.261 87 E C -2.190 174.401 176.600 -0.016 0.000 1.076 87 E CA -1.318 55.072 56.400 -0.018 0.000 0.905 87 E CB 0.283 29.977 29.700 -0.011 0.000 0.984 87 E HN 0.291 nan 8.360 nan 0.000 0.427 88 P HA 0.235 nan 4.420 nan 0.000 0.278 88 P C -0.698 176.600 177.300 -0.003 0.000 1.258 88 P CA -0.391 62.703 63.100 -0.010 0.000 0.811 88 P CB 1.232 32.925 31.700 -0.011 0.000 1.063 89 K N 0.311 120.712 120.400 0.002 0.000 2.502 89 K HA 0.226 4.551 4.320 0.010 0.000 0.257 89 K C -0.492 176.112 176.600 0.006 0.000 0.938 89 K CA -0.627 55.663 56.287 0.006 0.000 0.819 89 K CB 1.744 34.251 32.500 0.012 0.000 1.333 89 K HN 0.306 nan 8.250 nan 0.000 0.434 90 E N 2.411 122.614 120.200 0.006 0.000 2.376 90 E HA -0.034 4.321 4.350 0.010 0.000 0.266 90 E C -1.035 175.569 176.600 0.008 0.000 1.009 90 E CA 0.488 56.892 56.400 0.006 0.000 0.902 90 E CB 1.317 31.020 29.700 0.005 0.000 0.972 90 E HN 0.473 nan 8.360 nan 0.000 0.439 91 Q N 3.450 123.255 119.800 0.008 0.000 2.350 91 Q HA 0.077 4.422 4.340 0.010 0.000 0.255 91 Q C -1.016 174.988 176.000 0.007 0.000 0.951 91 Q CA -0.382 55.427 55.803 0.009 0.000 0.751 91 Q CB 0.712 29.458 28.738 0.012 0.000 1.296 91 Q HN 0.319 nan 8.270 nan 0.000 0.453 92 E N 2.434 122.638 120.200 0.006 0.000 2.269 92 E HA -0.236 4.120 4.350 0.010 0.000 0.223 92 E C 0.246 176.849 176.600 0.004 0.000 1.244 92 E CA 1.362 57.765 56.400 0.005 0.000 0.713 92 E CB -1.698 28.005 29.700 0.005 0.000 1.178 92 E HN 1.170 nan 8.360 nan 0.000 0.370 93 G N 0.286 109.088 108.800 0.004 0.000 2.272 93 G HA2 -0.316 3.650 3.960 0.010 0.000 0.280 93 G HA3 -0.316 3.650 3.960 0.010 0.000 0.280 93 G C -0.009 174.893 174.900 0.003 0.000 1.067 93 G CA 0.924 46.025 45.100 0.003 0.000 0.902 93 G HN 0.434 nan 8.290 nan 0.000 0.500 94 K N -0.420 119.982 120.400 0.003 0.000 2.656 94 K HA 0.556 4.882 4.320 0.010 0.000 0.253 94 K C -0.435 176.167 176.600 0.003 0.000 1.002 94 K CA -1.071 55.218 56.287 0.003 0.000 0.880 94 K CB 0.813 33.316 32.500 0.004 0.000 1.232 94 K HN 0.479 nan 8.250 nan 0.000 0.456 95 L N 4.218 125.442 121.223 0.002 0.000 2.565 95 L HA 0.325 4.670 4.340 0.010 0.000 0.275 95 L C -0.898 175.972 176.870 0.000 0.000 1.137 95 L CA 1.090 55.930 54.840 0.000 0.000 0.915 95 L CB -0.087 41.971 42.059 -0.002 0.000 1.232 95 L HN 0.753 nan 8.230 nan 0.000 0.473 96 T N 5.155 119.710 114.554 0.002 0.000 2.795 96 T HA 0.640 4.995 4.350 0.010 0.000 0.282 96 T C 0.315 175.013 174.700 -0.004 0.000 0.980 96 T CA -0.221 61.881 62.100 0.003 0.000 1.012 96 T CB 1.186 70.060 68.868 0.010 0.000 0.936 96 T HN 0.843 nan 8.240 nan 0.000 0.457 97 A N 2.187 125.001 122.820 -0.010 0.000 2.540 97 A HA 0.491 4.817 4.320 0.010 0.000 0.239 97 A C 1.673 179.236 177.584 -0.035 0.000 1.061 97 A CA 0.318 52.340 52.037 -0.024 0.000 0.758 97 A CB -0.873 18.109 19.000 -0.030 0.000 0.991 97 A HN 1.666 nan 8.150 nan 0.000 0.502 98 G N 1.197 109.969 108.800 -0.048 0.000 2.205 98 G HA2 -0.303 3.663 3.960 0.010 0.000 0.269 98 G HA3 -0.303 3.663 3.960 0.010 0.000 0.269 98 G C 0.787 175.661 174.900 -0.044 0.000 0.977 98 G CA 0.766 45.824 45.100 -0.069 0.000 0.652 98 G HN 0.819 nan 8.290 nan 0.000 0.539 99 L N 0.233 121.450 121.223 -0.009 0.000 2.265 99 L HA 0.011 4.357 4.340 0.010 0.000 0.215 99 L C 2.990 179.877 176.870 0.028 0.000 1.117 99 L CA 1.296 56.149 54.840 0.021 0.000 0.782 99 L CB -0.641 41.432 42.059 0.024 0.000 0.914 99 L HN 0.378 nan 8.230 nan 0.000 0.441 100 G N -0.286 108.521 108.800 0.012 0.000 2.470 100 G HA2 -0.208 3.758 3.960 0.010 0.000 0.220 100 G HA3 -0.208 3.758 3.960 0.010 0.000 0.220 100 G C 1.681 176.601 174.900 0.033 0.000 1.121 100 G CA 0.702 45.812 45.100 0.018 0.000 0.766 100 G HN 0.476 nan 8.290 nan 0.000 0.553 101 A N -0.209 122.628 122.820 0.029 0.000 2.119 101 A HA 0.466 4.791 4.320 0.010 0.000 0.217 101 A C 1.796 179.476 177.584 0.160 0.000 1.153 101 A CA 1.502 53.576 52.037 0.062 0.000 0.692 101 A CB -0.619 18.366 19.000 -0.025 0.000 0.799 101 A HN 1.760 nan 8.150 nan 0.000 0.458 102 G N -2.176 106.716 108.800 0.153 0.000 2.642 102 G HA2 0.220 4.186 3.960 0.010 0.000 0.231 102 G HA3 0.220 4.186 3.960 0.010 0.000 0.231 102 G C 0.506 175.571 174.900 0.276 0.000 1.338 102 G CA -0.258 44.944 45.100 0.169 0.000 0.883 102 G HN 1.394 nan 8.290 nan 0.000 0.570 103 G N -2.016 106.873 108.800 0.148 0.000 2.525 103 G HA2 0.593 4.558 3.960 0.010 0.000 0.287 103 G HA3 0.593 4.558 3.960 0.010 0.000 0.287 103 G C 0.063 174.878 174.900 -0.141 0.000 1.350 103 G CA -0.114 45.011 45.100 0.041 0.000 1.039 103 G HN 0.899 nan 8.290 nan 0.000 0.513 104 H N -1.125 117.592 119.070 -0.587 0.000 2.928 104 H HA -0.006 4.555 4.556 0.009 0.000 0.338 104 H C -0.445 174.675 175.328 -0.346 0.000 1.047 104 H CA -0.629 55.014 56.048 -0.676 0.000 1.435 104 H CB 0.931 30.204 29.762 -0.815 0.000 1.428 104 H HN 0.441 nan 8.280 nan 0.000 0.590 105 W N 4.540 125.690 121.300 -0.250 0.000 2.397 105 W HA -0.028 4.637 4.660 0.009 0.000 0.327 105 W C -0.237 176.196 176.519 -0.144 0.000 1.421 105 W CA -0.274 56.951 57.345 -0.200 0.000 1.288 105 W CB -0.066 29.228 29.460 -0.276 0.000 1.312 105 W HN 0.567 nan 8.180 nan 0.000 0.559 106 D N 8.098 128.291 120.400 -0.345 0.000 2.656 106 D HA 0.217 4.863 4.640 0.010 0.000 0.303 106 D C -1.210 174.857 176.300 -0.389 0.000 1.199 106 D CA -1.329 52.473 54.000 -0.329 0.000 0.797 106 D CB 0.804 41.549 40.800 -0.091 0.000 1.170 106 D HN 0.168 nan 8.370 nan 0.000 0.509 107 P HA -0.111 nan 4.420 nan 0.000 0.222 107 P C 0.641 177.793 177.300 -0.246 0.000 1.147 107 P CA 0.660 63.496 63.100 -0.441 0.000 0.790 107 P CB 0.417 31.733 31.700 -0.640 0.000 0.780 108 K N -0.749 119.499 120.400 -0.253 0.000 2.387 108 K HA 0.247 4.573 4.320 0.010 0.000 0.198 108 K C 0.853 177.395 176.600 -0.097 0.000 1.022 108 K CA 0.404 56.604 56.287 -0.146 0.000 1.128 108 K CB -0.106 32.310 32.500 -0.140 0.000 0.853 108 K HN 0.104 nan 8.250 nan 0.000 0.523 109 G N 1.771 110.515 108.800 -0.093 0.000 2.314 109 G HA2 -0.323 3.643 3.960 0.010 0.000 0.292 109 G HA3 -0.323 3.643 3.960 0.010 0.000 0.292 109 G C 0.746 175.623 174.900 -0.039 0.000 1.059 109 G CA 0.348 45.418 45.100 -0.050 0.000 0.982 109 G HN 0.389 nan 8.290 nan 0.000 0.505 110 A N 0.137 122.934 122.820 -0.038 0.000 1.968 110 A HA 0.326 4.651 4.320 0.010 0.000 0.217 110 A C 1.794 179.347 177.584 -0.052 0.000 1.169 110 A CA 1.852 53.854 52.037 -0.059 0.000 0.638 110 A CB -0.271 18.671 19.000 -0.098 0.000 0.812 110 A HN 1.379 nan 8.150 nan 0.000 0.446 111 K N -1.084 119.327 120.400 0.018 0.000 3.035 111 K HA -0.214 4.112 4.320 0.010 0.000 0.262 111 K C -0.103 176.469 176.600 -0.046 0.000 1.024 111 K CA 1.162 57.472 56.287 0.038 0.000 0.748 111 K CB -1.520 30.983 32.500 0.005 0.000 1.247 111 K HN 0.808 nan 8.250 nan 0.000 0.482 112 Q N 0.093 119.738 119.800 -0.259 0.000 2.403 112 Q HA 0.192 4.538 4.340 0.010 0.000 0.267 112 Q C -1.691 173.810 176.000 -0.832 0.000 0.991 112 Q CA -0.868 54.717 55.803 -0.364 0.000 0.906 112 Q CB 1.399 30.005 28.738 -0.219 0.000 1.422 112 Q HN 0.329 nan 8.270 nan 0.000 0.400 113 H N 1.541 120.229 119.070 -0.636 0.000 2.548 113 H HA 0.751 5.312 4.556 0.008 0.000 0.331 113 H C -0.234 174.910 175.328 -0.307 0.000 1.093 113 H CA 1.279 57.026 56.048 -0.502 0.000 1.367 113 H CB 1.364 31.014 29.762 -0.187 0.000 1.455 113 H HN 0.763 nan 8.280 nan 0.000 0.519 114 G N 2.643 110.941 108.800 -0.837 0.000 2.772 114 G HA2 0.183 4.149 3.960 0.010 0.000 0.284 114 G HA3 0.183 4.149 3.960 0.010 0.000 0.284 114 G C -1.535 172.958 174.900 -0.680 0.000 1.217 114 G CA -0.763 43.969 45.100 -0.613 0.000 0.831 114 G HN 0.485 nan 8.290 nan 0.000 0.523 115 Y N 0.509 120.477 120.300 -0.554 0.000 2.300 115 Y HA 0.348 4.902 4.550 0.006 0.000 0.328 115 Y C -1.208 174.103 175.900 -0.982 0.000 1.270 115 Y CA -1.399 56.049 58.100 -1.086 0.000 1.352 115 Y CB 1.348 38.981 38.460 -1.378 0.000 1.286 115 Y HN 0.195 nan 8.280 nan 0.000 0.536 116 P HA -0.137 nan 4.420 nan 0.000 0.222 116 P C -0.001 177.174 177.300 -0.208 0.000 1.147 116 P CA 1.535 64.360 63.100 -0.458 0.000 0.790 116 P CB -0.028 31.482 31.700 -0.316 0.000 0.780 117 W N -0.913 120.386 121.300 -0.003 0.000 3.223 117 W HA 0.411 5.074 4.660 0.005 0.000 0.389 117 W C 0.062 176.575 176.519 -0.009 0.000 1.118 117 W CA -0.604 56.734 57.345 -0.011 0.000 1.902 117 W CB -1.110 28.325 29.460 -0.043 0.000 1.094 117 W HN -0.121 nan 8.180 nan 0.000 0.666 118 Q N 1.802 121.563 119.800 -0.065 0.000 2.347 118 Q HA 0.107 4.452 4.340 0.010 0.000 0.262 118 Q C 0.668 176.648 176.000 -0.033 0.000 0.980 118 Q CA -0.293 55.502 55.803 -0.014 0.000 0.867 118 Q CB 1.221 29.930 28.738 -0.047 0.000 1.242 118 Q HN 0.036 nan 8.270 nan 0.000 0.453 119 D N 2.700 123.099 120.400 -0.000 0.000 2.178 119 D HA -0.137 4.508 4.640 0.010 0.000 0.201 119 D C 0.216 176.488 176.300 -0.047 0.000 0.980 119 D CA 1.179 55.169 54.000 -0.017 0.000 0.842 119 D CB 0.308 41.109 40.800 0.001 0.000 0.948 119 D HN 0.686 nan 8.370 nan 0.000 0.472 120 D N -0.102 120.266 120.400 -0.053 0.000 2.706 120 D HA 0.316 4.961 4.640 0.010 0.000 0.236 120 D C -0.133 176.091 176.300 -0.125 0.000 1.231 120 D CA -0.399 53.556 54.000 -0.075 0.000 0.828 120 D CB -0.069 40.697 40.800 -0.056 0.000 1.015 120 D HN -0.031 nan 8.370 nan 0.000 0.484 121 A N -0.114 122.614 122.820 -0.153 0.000 2.386 121 A HA 0.529 4.855 4.320 0.010 0.000 0.308 121 A C -0.596 176.876 177.584 -0.187 0.000 1.128 121 A CA -0.920 50.965 52.037 -0.253 0.000 0.789 121 A CB 0.454 19.284 19.000 -0.284 0.000 1.325 121 A HN 0.367 nan 8.150 nan 0.000 0.437 122 H N 0.256 119.255 119.070 -0.119 0.000 3.140 122 H HA -0.023 4.539 4.556 0.009 0.000 0.316 122 H C 0.983 176.228 175.328 -0.139 0.000 0.986 122 H CA 0.083 56.065 56.048 -0.110 0.000 1.397 122 H CB 0.440 30.201 29.762 -0.002 0.000 1.377 122 H HN 0.538 nan 8.280 nan 0.000 0.585 123 L N 3.529 124.693 121.223 -0.098 0.000 2.275 123 L HA -0.009 4.337 4.340 0.010 0.000 0.215 123 L C 2.194 179.071 176.870 0.012 0.000 1.119 123 L CA 1.721 56.472 54.840 -0.148 0.000 0.790 123 L CB -0.433 41.363 42.059 -0.439 0.000 0.919 123 L HN 0.826 nan 8.230 nan 0.000 0.443 124 G N -1.693 107.156 108.800 0.082 0.000 2.920 124 G HA2 -0.073 3.892 3.960 0.010 0.000 0.208 124 G HA3 -0.073 3.892 3.960 0.010 0.000 0.208 124 G C 0.011 174.943 174.900 0.052 0.000 1.159 124 G CA -0.213 44.979 45.100 0.153 0.000 0.784 124 G HN 0.298 nan 8.290 nan 0.000 0.535 125 D N 1.186 121.619 120.400 0.055 0.000 2.344 125 D HA 0.296 4.942 4.640 0.010 0.000 0.253 125 D C 0.542 176.843 176.300 0.002 0.000 1.255 125 D CA 0.316 54.360 54.000 0.074 0.000 0.894 125 D CB 1.312 42.077 40.800 -0.058 0.000 1.067 125 D HN 0.127 nan 8.370 nan 0.000 0.492 126 L N 3.223 124.448 121.223 0.004 0.000 2.331 126 L HA 0.492 4.838 4.340 0.010 0.000 0.268 126 L C -2.130 174.804 176.870 0.107 0.000 1.015 126 L CA -2.260 52.520 54.840 -0.100 0.000 0.807 126 L CB 0.899 42.664 42.059 -0.491 0.000 1.293 126 L HN 0.018 nan 8.230 nan 0.000 0.451 127 P HA 0.068 nan 4.420 nan 0.000 0.269 127 P C -0.797 176.693 177.300 0.318 0.000 1.215 127 P CA -0.228 63.031 63.100 0.263 0.000 0.780 127 P CB 0.563 32.429 31.700 0.276 0.000 0.898 128 A N 2.398 125.395 122.820 0.294 0.000 2.483 128 A HA 0.241 4.567 4.320 0.010 0.000 0.238 128 A C -0.214 177.431 177.584 0.103 0.000 1.070 128 A CA 0.007 52.148 52.037 0.174 0.000 0.770 128 A CB -0.512 18.556 19.000 0.113 0.000 1.008 128 A HN 0.583 nan 8.150 nan 0.000 0.497 129 L N 1.736 122.939 121.223 -0.032 0.000 2.292 129 L HA 0.477 4.823 4.340 0.010 0.000 0.284 129 L C 0.231 177.077 176.870 -0.040 0.000 1.065 129 L CA 0.476 55.200 54.840 -0.192 0.000 0.806 129 L CB 1.405 43.132 42.059 -0.554 0.000 1.175 129 L HN 0.647 nan 8.230 nan 0.000 0.431 130 T N 4.714 119.254 114.554 -0.024 0.000 2.744 130 T HA 0.491 4.847 4.350 0.010 0.000 0.291 130 T C -0.499 174.214 174.700 0.022 0.000 0.957 130 T CA -0.320 61.794 62.100 0.023 0.000 1.002 130 T CB 0.943 69.829 68.868 0.031 0.000 0.919 130 T HN 0.359 nan 8.240 nan 0.000 0.468 131 V N 5.707 125.663 119.914 0.071 0.000 2.384 131 V HA 0.392 4.518 4.120 0.010 0.000 0.287 131 V C 0.342 176.468 176.094 0.053 0.000 1.020 131 V CA -0.855 61.476 62.300 0.052 0.000 0.850 131 V CB 1.187 33.062 31.823 0.087 0.000 0.987 131 V HN 0.759 nan 8.190 nan 0.000 0.436 132 L N 2.616 123.862 121.223 0.039 0.000 2.479 132 L HA 0.290 4.636 4.340 0.010 0.000 0.248 132 L C 1.885 178.798 176.870 0.072 0.000 1.205 132 L CA -0.340 54.537 54.840 0.062 0.000 0.817 132 L CB 0.075 42.169 42.059 0.058 0.000 1.162 132 L HN 0.736 nan 8.230 nan 0.000 0.486 133 H N 0.774 119.852 119.070 0.014 0.000 2.390 133 H HA -0.211 4.349 4.556 0.008 0.000 0.298 133 H C 1.422 176.755 175.328 0.010 0.000 1.106 133 H CA 2.230 58.286 56.048 0.012 0.000 1.297 133 H CB 0.071 29.838 29.762 0.009 0.000 1.375 133 H HN 0.755 nan 8.280 nan 0.000 0.509 134 D N -0.979 119.465 120.400 0.074 0.000 2.352 134 D HA 0.053 4.699 4.640 0.010 0.000 0.232 134 D C 1.557 177.842 176.300 -0.024 0.000 1.055 134 D CA 0.752 54.764 54.000 0.021 0.000 0.891 134 D CB -0.744 40.088 40.800 0.053 0.000 0.897 134 D HN 0.569 nan 8.370 nan 0.000 0.529 135 G N 0.007 108.783 108.800 -0.040 0.000 2.148 135 G HA2 -0.263 3.702 3.960 0.010 0.000 0.254 135 G HA3 -0.263 3.702 3.960 0.010 0.000 0.254 135 G C 0.404 175.283 174.900 -0.035 0.000 0.981 135 G CA 0.696 45.770 45.100 -0.044 0.000 0.670 135 G HN 0.842 nan 8.290 nan 0.000 0.528 136 T N -2.283 112.260 114.554 -0.018 0.000 2.925 136 T HA 0.865 5.221 4.350 0.010 0.000 0.285 136 T C -0.166 174.522 174.700 -0.021 0.000 1.021 136 T CA 0.229 62.317 62.100 -0.020 0.000 1.042 136 T CB 2.474 71.338 68.868 -0.006 0.000 1.037 136 T HN 1.782 nan 8.240 nan 0.000 0.481 137 A N 1.609 124.408 122.820 -0.034 0.000 2.357 137 A HA 0.686 5.012 4.320 0.010 0.000 0.295 137 A C 0.668 178.237 177.584 -0.025 0.000 1.121 137 A CA -0.426 51.586 52.037 -0.041 0.000 0.742 137 A CB 1.092 20.037 19.000 -0.093 0.000 1.181 137 A HN 1.238 nan 8.150 nan 0.000 0.454 138 T N -1.603 112.948 114.554 -0.005 0.000 3.130 138 T HA 0.178 4.533 4.350 0.010 0.000 0.288 138 T C 0.248 174.963 174.700 0.026 0.000 0.936 138 T CA -0.035 62.071 62.100 0.011 0.000 0.897 138 T CB -0.494 68.382 68.868 0.014 0.000 1.178 138 T HN 0.583 nan 8.240 nan 0.000 0.543 139 N N 3.890 122.605 118.700 0.025 0.000 2.420 139 N HA 0.195 4.941 4.740 0.010 0.000 0.262 139 N C -2.495 173.057 175.510 0.070 0.000 1.144 139 N CA -1.160 51.916 53.050 0.044 0.000 0.952 139 N CB 1.215 39.726 38.487 0.040 0.000 1.081 139 N HN 0.241 nan 8.380 nan 0.000 0.480 140 P HA 0.080 nan 4.420 nan 0.000 0.274 140 P C -0.689 176.713 177.300 0.171 0.000 1.231 140 P CA -0.295 62.889 63.100 0.141 0.000 0.790 140 P CB 1.311 33.083 31.700 0.119 0.000 0.951 141 V N 0.055 120.122 119.914 0.255 0.000 2.876 141 V HA 0.612 4.738 4.120 0.010 0.000 0.312 141 V C -0.774 175.518 176.094 0.329 0.000 1.085 141 V CA -1.255 61.207 62.300 0.270 0.000 0.945 141 V CB 1.770 33.767 31.823 0.290 0.000 1.017 141 V HN 0.418 nan 8.190 nan 0.000 0.428 142 L N 3.353 124.743 121.223 0.279 0.000 2.309 142 L HA 0.929 5.274 4.340 0.010 0.000 0.282 142 L C 0.313 177.358 176.870 0.292 0.000 1.036 142 L CA -0.181 54.831 54.840 0.287 0.000 0.806 142 L CB 1.480 43.667 42.059 0.213 0.000 1.220 142 L HN 1.134 nan 8.230 nan 0.000 0.429 143 A N 6.862 129.875 122.820 0.322 0.000 2.508 143 A HA 0.550 4.876 4.320 0.010 0.000 0.336 143 A C -1.871 175.848 177.584 0.224 0.000 1.360 143 A CA -1.163 51.025 52.037 0.252 0.000 0.841 143 A CB 0.014 19.189 19.000 0.291 0.000 1.136 143 A HN 0.705 nan 8.150 nan 0.000 0.489 144 P HA -0.199 nan 4.420 nan 0.000 0.219 144 P C 1.002 178.383 177.300 0.135 0.000 1.146 144 P CA 1.088 64.298 63.100 0.183 0.000 0.808 144 P CB 0.251 32.076 31.700 0.208 0.000 0.779 145 R N -0.895 119.678 120.500 0.122 0.000 2.240 145 R HA 0.182 4.528 4.340 0.010 0.000 0.203 145 R C 0.930 177.285 176.300 0.092 0.000 1.011 145 R CA 0.119 56.271 56.100 0.086 0.000 1.007 145 R CB -0.207 30.125 30.300 0.055 0.000 0.911 145 R HN 0.267 nan 8.270 nan 0.000 0.468 146 L N 1.837 123.138 121.223 0.131 0.000 2.260 146 L HA 0.192 4.538 4.340 0.010 0.000 0.289 146 L C 0.869 177.778 176.870 0.065 0.000 1.057 146 L CA -0.333 54.601 54.840 0.157 0.000 0.811 146 L CB 1.217 43.428 42.059 0.254 0.000 1.184 146 L HN -0.133 nan 8.230 nan 0.000 0.429 147 K N 1.269 121.657 120.400 -0.020 0.000 2.335 147 K HA 0.195 4.521 4.320 0.010 0.000 0.195 147 K C 0.031 176.290 176.600 -0.568 0.000 1.058 147 K CA 0.568 56.675 56.287 -0.299 0.000 0.988 147 K CB 0.371 32.626 32.500 -0.408 0.000 0.880 147 K HN 0.539 nan 8.250 nan 0.000 0.513 148 H N -0.615 118.498 119.070 0.073 0.000 2.637 148 H HA 0.281 4.843 4.556 0.010 0.000 0.363 148 H C 1.059 176.413 175.328 0.044 0.000 1.131 148 H CA -0.527 55.551 56.048 0.048 0.000 1.183 148 H CB 1.983 31.774 29.762 0.049 0.000 1.637 148 H HN -0.265 nan 8.280 nan 0.000 0.531 149 L N 0.472 121.764 121.223 0.115 0.000 2.043 149 L HA -0.229 4.117 4.340 0.010 0.000 0.212 149 L C 1.748 178.654 176.870 0.061 0.000 1.075 149 L CA 1.911 56.778 54.840 0.046 0.000 0.752 149 L CB -0.167 41.900 42.059 0.012 0.000 0.891 149 L HN 0.744 nan 8.230 nan 0.000 0.432 150 D N -0.090 120.360 120.400 0.083 0.000 2.190 150 D HA -0.228 4.418 4.640 0.010 0.000 0.200 150 D C 1.630 177.977 176.300 0.078 0.000 0.992 150 D CA 1.184 55.219 54.000 0.058 0.000 0.854 150 D CB 0.071 40.899 40.800 0.048 0.000 0.936 150 D HN 0.251 nan 8.370 nan 0.000 0.462 151 D N -0.568 119.920 120.400 0.147 0.000 2.182 151 D HA -0.135 4.511 4.640 0.010 0.000 0.201 151 D C 2.148 178.488 176.300 0.067 0.000 0.986 151 D CA 1.356 55.482 54.000 0.210 0.000 0.847 151 D CB -0.149 40.854 40.800 0.338 0.000 0.942 151 D HN 0.400 nan 8.370 nan 0.000 0.467 152 V N -1.917 118.019 119.914 0.037 0.000 3.506 152 V HA 0.144 4.270 4.120 0.010 0.000 0.263 152 V C 0.889 176.970 176.094 -0.022 0.000 1.203 152 V CA -0.071 62.212 62.300 -0.029 0.000 1.133 152 V CB -0.346 31.506 31.823 0.049 0.000 0.802 152 V HN -0.086 nan 8.190 nan 0.000 0.459 153 R N 1.252 121.722 120.500 -0.049 0.000 2.590 153 R HA 0.452 4.798 4.340 0.010 0.000 0.274 153 R C 1.325 177.458 176.300 -0.279 0.000 1.061 153 R CA 0.784 56.818 56.100 -0.110 0.000 1.081 153 R CB 0.383 30.638 30.300 -0.074 0.000 0.984 153 R HN 0.656 nan 8.270 nan 0.000 0.448 154 G N 1.204 109.817 108.800 -0.311 0.000 2.141 154 G HA2 -0.208 3.757 3.960 0.010 0.000 0.242 154 G HA3 -0.208 3.757 3.960 0.010 0.000 0.242 154 G C -0.044 174.401 174.900 -0.758 0.000 0.982 154 G CA -0.144 44.666 45.100 -0.483 0.000 0.662 154 G HN 0.695 nan 8.290 nan 0.000 0.527 155 H N -0.386 118.560 119.070 -0.206 0.000 3.043 155 H HA 0.815 5.377 4.556 0.010 0.000 0.302 155 H C 0.264 175.521 175.328 -0.118 0.000 1.506 155 H CA 0.160 56.073 56.048 -0.225 0.000 1.282 155 H CB 1.455 30.945 29.762 -0.453 0.000 1.914 155 H HN 0.598 nan 8.280 nan 0.000 0.625 156 S N 0.063 115.811 115.700 0.081 0.000 2.599 156 S HA 0.610 5.085 4.470 0.010 0.000 0.287 156 S C -0.575 174.060 174.600 0.057 0.000 1.105 156 S CA -0.859 57.369 58.200 0.047 0.000 0.899 156 S CB 1.989 65.207 63.200 0.030 0.000 1.100 156 S HN 0.542 nan 8.310 nan 0.000 0.482 157 I N 1.551 122.140 120.570 0.032 0.000 2.433 157 I HA 0.657 4.833 4.170 0.010 0.000 0.292 157 I C -1.311 174.808 176.117 0.003 0.000 1.001 157 I CA -1.064 60.243 61.300 0.011 0.000 1.119 157 I CB 1.750 39.770 38.000 0.032 0.000 1.289 157 I HN 0.843 nan 8.210 nan 0.000 0.438 158 M N 8.198 127.795 119.600 -0.004 0.000 2.456 158 M HA 0.592 5.078 4.480 0.010 0.000 0.324 158 M C -1.640 174.678 176.300 0.031 0.000 1.124 158 M CA -0.237 55.003 55.300 -0.101 0.000 0.959 158 M CB 1.800 34.169 32.600 -0.384 0.000 1.692 158 M HN 0.387 nan 8.290 nan 0.000 0.444 159 I N 4.435 124.965 120.570 -0.066 0.000 2.418 159 I HA 0.352 4.528 4.170 0.010 0.000 0.287 159 I C -0.396 175.641 176.117 -0.134 0.000 1.008 159 I CA -0.733 60.560 61.300 -0.012 0.000 1.104 159 I CB 1.244 39.197 38.000 -0.080 0.000 1.264 159 I HN 0.608 nan 8.210 nan 0.000 0.438 160 H N 3.685 122.791 119.070 0.059 0.000 2.517 160 H HA 0.260 4.822 4.556 0.010 0.000 0.346 160 H C 0.643 176.081 175.328 0.183 0.000 1.222 160 H CA -0.407 55.701 56.048 0.100 0.000 1.314 160 H CB 1.715 31.556 29.762 0.132 0.000 1.609 160 H HN 0.514 nan 8.280 nan 0.000 0.571 161 T N 0.960 115.676 114.554 0.270 0.000 2.812 161 T HA -0.013 4.343 4.350 0.010 0.000 0.264 161 T C 1.261 176.087 174.700 0.209 0.000 1.042 161 T CA 1.036 63.282 62.100 0.243 0.000 1.140 161 T CB -0.161 68.785 68.868 0.130 0.000 0.870 161 T HN 0.679 nan 8.240 nan 0.000 0.445 162 G N -0.158 108.728 108.800 0.143 0.000 2.543 162 G HA2 0.563 4.529 3.960 0.010 0.000 0.290 162 G HA3 0.563 4.529 3.960 0.010 0.000 0.290 162 G C 0.517 175.402 174.900 -0.025 0.000 1.310 162 G CA -0.226 44.886 45.100 0.019 0.000 1.025 162 G HN 0.379 nan 8.290 nan 0.000 0.502 163 G N -1.675 107.076 108.800 -0.083 0.000 2.666 163 G HA2 0.442 4.408 3.960 0.010 0.000 0.207 163 G HA3 0.442 4.408 3.960 0.010 0.000 0.207 163 G C -1.049 173.806 174.900 -0.074 0.000 1.481 163 G CA 0.037 45.081 45.100 -0.093 0.000 1.071 163 G HN 0.580 nan 8.290 nan 0.000 0.572 164 D N -0.763 119.569 120.400 -0.114 0.000 2.452 164 D HA 0.077 4.722 4.640 0.010 0.000 0.226 164 D C -0.017 176.094 176.300 -0.315 0.000 1.366 164 D CA -0.613 53.268 54.000 -0.198 0.000 0.986 164 D CB 0.573 41.235 40.800 -0.230 0.000 1.420 164 D HN 0.275 nan 8.370 nan 0.000 0.583 165 N N 2.808 121.388 118.700 -0.200 0.000 2.268 165 N HA -0.055 4.691 4.740 0.010 0.000 0.204 165 N C -0.148 175.259 175.510 -0.171 0.000 1.124 165 N CA 0.017 52.996 53.050 -0.119 0.000 0.838 165 N CB -0.320 38.144 38.487 -0.038 0.000 0.994 165 N HN 0.464 nan 8.380 nan 0.000 0.489 166 H N -1.046 117.933 119.070 -0.152 0.000 2.713 166 H HA -0.159 4.401 4.556 0.008 0.000 0.311 166 H C -0.663 174.390 175.328 -0.457 0.000 1.175 166 H CA 1.136 56.895 56.048 -0.481 0.000 1.143 166 H CB -1.844 27.208 29.762 -1.184 0.000 1.434 166 H HN 0.497 nan 8.280 nan 0.000 0.418 167 S N -1.002 114.690 115.700 -0.013 0.000 2.588 167 S HA 0.252 4.728 4.470 0.010 0.000 0.269 167 S C 0.078 174.714 174.600 0.060 0.000 1.157 167 S CA -0.712 57.483 58.200 -0.009 0.000 0.824 167 S CB 1.691 64.888 63.200 -0.006 0.000 1.126 167 S HN 0.175 nan 8.310 nan 0.000 0.464 168 D N 1.018 121.442 120.400 0.040 0.000 2.342 168 D HA 0.188 4.834 4.640 0.010 0.000 0.221 168 D C -0.370 175.971 176.300 0.068 0.000 1.101 168 D CA 0.514 54.528 54.000 0.023 0.000 0.837 168 D CB 0.039 40.843 40.800 0.005 0.000 0.938 168 D HN 0.529 nan 8.370 nan 0.000 0.508 169 H N -0.267 118.786 119.070 -0.028 0.000 2.806 169 H HA 0.230 4.791 4.556 0.010 0.000 0.367 169 H C -1.963 173.355 175.328 -0.017 0.000 1.136 169 H CA -1.327 54.708 56.048 -0.022 0.000 1.178 169 H CB 2.476 32.230 29.762 -0.014 0.000 1.718 169 H HN -0.292 nan 8.280 nan 0.000 0.540 170 P HA 0.134 nan 4.420 nan 0.000 0.241 170 P C -0.513 176.560 177.300 -0.379 0.000 1.191 170 P CA 0.419 62.958 63.100 -0.935 0.000 0.771 170 P CB 0.597 31.925 31.700 -0.620 0.000 0.929 171 A N 1.281 123.978 122.820 -0.205 0.000 2.365 171 A HA 0.675 5.000 4.320 0.010 0.000 0.318 171 A C -2.754 174.770 177.584 -0.100 0.000 1.091 171 A CA -2.204 49.758 52.037 -0.126 0.000 0.763 171 A CB 1.147 20.080 19.000 -0.112 0.000 1.248 171 A HN -0.115 nan 8.150 nan 0.000 0.442 172 P HA 0.212 nan 4.420 nan 0.000 0.269 172 P C 0.088 177.271 177.300 -0.194 0.000 1.215 172 P CA 0.346 63.381 63.100 -0.108 0.000 0.780 172 P CB 0.434 32.078 31.700 -0.093 0.000 0.898 173 L N 0.641 121.698 121.223 -0.277 0.000 3.678 173 L HA -0.293 4.053 4.340 0.010 0.000 0.425 173 L C 1.295 177.771 176.870 -0.656 0.000 1.240 173 L CA 0.674 55.150 54.840 -0.607 0.000 0.876 173 L CB -2.704 38.991 42.059 -0.607 0.000 1.766 173 L HN 0.870 nan 8.230 nan 0.000 0.917 174 G N -1.484 107.123 108.800 -0.320 0.000 2.189 174 G HA2 -0.036 3.929 3.960 0.010 0.000 0.267 174 G HA3 -0.036 3.929 3.960 0.010 0.000 0.267 174 G C 1.153 175.966 174.900 -0.145 0.000 0.975 174 G CA 0.681 45.691 45.100 -0.149 0.000 0.644 174 G HN 1.999 nan 8.290 nan 0.000 0.537 175 G N -1.397 107.308 108.800 -0.159 0.000 2.136 175 G HA2 0.103 4.069 3.960 0.010 0.000 0.242 175 G HA3 0.103 4.069 3.960 0.010 0.000 0.242 175 G C 1.891 176.730 174.900 -0.101 0.000 0.989 175 G CA 1.089 46.120 45.100 -0.115 0.000 0.682 175 G HN 1.916 nan 8.290 nan 0.000 0.522 176 G N -0.029 108.676 108.800 -0.158 0.000 2.422 176 G HA2 0.383 4.348 3.960 0.010 0.000 0.218 176 G HA3 0.383 4.348 3.960 0.010 0.000 0.218 176 G C 1.983 176.885 174.900 0.003 0.000 1.146 176 G CA 1.795 46.806 45.100 -0.149 0.000 0.769 176 G HN 2.205 nan 8.290 nan 0.000 0.547 177 G N 0.229 109.023 108.800 -0.010 0.000 2.566 177 G HA2 -0.205 3.761 3.960 0.010 0.000 0.280 177 G HA3 -0.205 3.761 3.960 0.010 0.000 0.280 177 G C -2.043 172.992 174.900 0.225 0.000 1.225 177 G CA -0.023 45.125 45.100 0.079 0.000 0.966 177 G HN 0.561 nan 8.290 nan 0.000 0.560 178 P HA 0.284 nan 4.420 nan 0.000 0.267 178 P C -0.045 177.344 177.300 0.149 0.000 1.201 178 P CA 0.327 63.510 63.100 0.138 0.000 0.775 178 P CB 0.218 31.963 31.700 0.074 0.000 0.854 179 R N 2.147 122.652 120.500 0.009 0.000 2.196 179 R HA 0.308 4.654 4.340 0.010 0.000 0.340 179 R C 1.175 177.404 176.300 -0.119 0.000 1.043 179 R CA -0.272 55.719 56.100 -0.180 0.000 0.883 179 R CB 0.493 30.661 30.300 -0.219 0.000 1.078 179 R HN 0.594 nan 8.270 nan 0.000 0.462 180 M N 1.853 121.379 119.600 -0.123 0.000 2.325 180 M HA 0.185 4.671 4.480 0.010 0.000 0.265 180 M C -0.038 176.197 176.300 -0.109 0.000 1.094 180 M CA 1.345 56.591 55.300 -0.090 0.000 1.161 180 M CB 0.629 33.182 32.600 -0.078 0.000 1.358 180 M HN 0.605 nan 8.290 nan 0.000 0.446 181 A N -0.800 121.940 122.820 -0.134 0.000 2.556 181 A HA 0.659 4.985 4.320 0.010 0.000 0.294 181 A C -1.516 176.005 177.584 -0.104 0.000 1.091 181 A CA -0.674 51.299 52.037 -0.106 0.000 0.704 181 A CB 1.559 20.498 19.000 -0.103 0.000 1.300 181 A HN 0.521 nan 8.150 nan 0.000 0.406 182 c N -0.115 118.442 118.600 -0.072 0.000 3.239 182 c HA 0.899 5.474 4.570 0.010 0.000 0.329 182 c C -0.178 173.897 174.090 -0.026 0.000 1.252 182 c CA 0.563 56.855 56.329 -0.063 0.000 1.323 182 c CB 1.121 43.568 42.510 -0.104 0.000 1.663 182 c HN 1.996 nan 8.230 nan 0.000 0.487 183 G N 2.420 111.217 108.800 -0.006 0.000 2.719 183 G HA2 0.603 4.569 3.960 0.010 0.000 0.298 183 G HA3 0.603 4.569 3.960 0.010 0.000 0.298 183 G C -1.580 173.323 174.900 0.006 0.000 1.411 183 G CA -0.292 44.812 45.100 0.008 0.000 0.991 183 G HN 0.959 nan 8.290 nan 0.000 0.509 184 V N 2.683 122.595 119.914 -0.004 0.000 2.498 184 V HA 0.283 4.409 4.120 0.010 0.000 0.279 184 V C 0.406 176.494 176.094 -0.010 0.000 1.048 184 V CA -0.362 61.931 62.300 -0.012 0.000 0.967 184 V CB 1.244 33.053 31.823 -0.023 0.000 0.988 184 V HN 0.568 nan 8.190 nan 0.000 0.473 185 I N 6.695 127.256 120.570 -0.015 0.000 2.308 185 I HA 0.248 4.423 4.170 0.010 0.000 0.293 185 I C 0.570 176.659 176.117 -0.047 0.000 1.078 185 I CA -0.371 60.918 61.300 -0.018 0.000 1.292 185 I CB 0.214 38.210 38.000 -0.007 0.000 1.423 185 I HN 0.535 nan 8.210 nan 0.000 0.493 186 K N 0.000 120.378 120.400 -0.036 0.000 2.780 186 K HA 0.000 4.326 4.320 0.010 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 -0.030 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543