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 1ggq_1_D DATA FIRST_RESID 40 DATA SEQUENCE PNLTEISKKI TDSNAVLLAV KEVEALLSSI DEIAAKAIGK KIHQNNGLDT DATA SEQUENCE ENNHNGSLLA GAYAISTLIK QKLDGLKNEG LKEKIDAAKK CSETFTNKLK DATA SEQUENCE EKHTDLGKEG VTDADAKEAI LKTNGTKTKG AEELGKLFES VEVLSKAAKE DATA SEQUENCE MLANSVKELT SP 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.300 177.300 -0.001 0.000 1.155 40 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 40 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 41 N N 0.890 119.589 118.700 -0.001 0.000 2.719 41 N HA 0.168 4.907 4.740 -0.000 0.000 0.243 41 N C 0.505 176.014 175.510 -0.001 0.000 1.104 41 N CA -0.445 52.605 53.050 -0.001 0.000 0.981 41 N CB 0.204 38.690 38.487 -0.001 0.000 1.290 41 N HN 0.211 nan 8.380 nan 0.000 0.513 42 L N 2.344 123.567 121.223 -0.001 0.000 2.551 42 L HA -0.107 4.232 4.340 -0.000 0.000 0.230 42 L C 2.116 178.985 176.870 -0.001 0.000 1.163 42 L CA 1.304 56.143 54.840 -0.001 0.000 0.826 42 L CB -0.543 41.515 42.059 -0.001 0.000 0.943 42 L HN 0.548 nan 8.230 nan 0.000 0.452 43 T N -1.479 113.074 114.554 -0.001 0.000 2.781 43 T HA -0.067 4.283 4.350 -0.000 0.000 0.252 43 T C 1.719 176.418 174.700 -0.001 0.000 1.039 43 T CA 0.997 63.097 62.100 -0.001 0.000 1.147 43 T CB 0.023 68.890 68.868 -0.001 0.000 0.865 43 T HN 0.368 nan 8.240 nan 0.000 0.423 44 E N 0.846 121.046 120.200 -0.001 0.000 2.106 44 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 44 E C 2.144 178.743 176.600 -0.002 0.000 0.984 44 E CA 0.768 57.167 56.400 -0.001 0.000 0.806 44 E CB -0.227 29.473 29.700 -0.001 0.000 0.750 44 E HN 0.435 nan 8.360 nan 0.000 0.458 45 I N 0.918 121.487 120.570 -0.001 0.000 2.454 45 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 45 I C 2.588 178.704 176.117 -0.002 0.000 1.156 45 I CA 0.585 61.884 61.300 -0.002 0.000 1.433 45 I CB -0.186 37.814 38.000 -0.001 0.000 1.082 45 I HN 0.076 nan 8.210 nan 0.000 0.432 46 S N 0.839 116.538 115.700 -0.002 0.000 2.371 46 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 46 S C 2.095 176.694 174.600 -0.002 0.000 1.029 46 S CA 1.347 59.546 58.200 -0.002 0.000 0.978 46 S CB -0.082 63.117 63.200 -0.001 0.000 0.833 46 S HN 0.345 nan 8.310 nan 0.000 0.466 47 K N 0.515 120.914 120.400 -0.002 0.000 2.366 47 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 47 K C 2.112 178.711 176.600 -0.002 0.000 1.044 47 K CA 0.693 56.979 56.287 -0.002 0.000 0.973 47 K CB -0.047 32.452 32.500 -0.002 0.000 0.767 47 K HN 0.279 nan 8.250 nan 0.000 0.475 48 K N 0.510 120.909 120.400 -0.002 0.000 2.186 48 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 48 K C 1.822 178.421 176.600 -0.003 0.000 1.052 48 K CA 0.522 56.807 56.287 -0.003 0.000 0.965 48 K CB 0.171 32.670 32.500 -0.002 0.000 0.746 48 K HN 0.099 nan 8.250 nan 0.000 0.457 49 I N 0.323 120.891 120.570 -0.003 0.000 2.277 49 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 49 I C 2.011 178.126 176.117 -0.003 0.000 1.094 49 I CA 1.019 62.318 61.300 -0.003 0.000 1.393 49 I CB -0.301 37.697 38.000 -0.002 0.000 1.078 49 I HN 0.144 nan 8.210 nan 0.000 0.417 50 T N 0.478 115.031 114.554 -0.003 0.000 2.684 50 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 50 T C 1.449 176.147 174.700 -0.004 0.000 1.036 50 T CA 1.770 63.868 62.100 -0.003 0.000 1.148 50 T CB -0.286 68.580 68.868 -0.003 0.000 0.863 50 T HN 0.288 nan 8.240 nan 0.000 0.436 51 D N 1.092 121.490 120.400 -0.004 0.000 2.097 51 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 51 D C 2.545 178.842 176.300 -0.005 0.000 0.984 51 D CA 1.601 55.599 54.000 -0.004 0.000 0.826 51 D CB -0.610 40.188 40.800 -0.004 0.000 0.973 51 D HN 0.496 nan 8.370 nan 0.000 0.460 52 S N 0.311 116.008 115.700 -0.005 0.000 2.402 52 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 52 S C 1.795 176.391 174.600 -0.006 0.000 1.021 52 S CA 1.269 59.466 58.200 -0.006 0.000 0.974 52 S CB -0.431 62.766 63.200 -0.005 0.000 0.800 52 S HN 0.131 nan 8.310 nan 0.000 0.484 53 N N 2.404 121.101 118.700 -0.006 0.000 2.142 53 N HA 0.053 4.793 4.740 -0.000 0.000 0.186 53 N C 1.816 177.322 175.510 -0.007 0.000 1.023 53 N CA 1.444 54.490 53.050 -0.006 0.000 0.852 53 N CB -0.724 37.761 38.487 -0.005 0.000 0.998 53 N HN 0.491 nan 8.380 nan 0.000 0.424 54 A N -0.048 122.768 122.820 -0.006 0.000 1.902 54 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 54 A C 2.367 179.945 177.584 -0.009 0.000 1.181 54 A CA 1.623 53.656 52.037 -0.007 0.000 0.623 54 A CB -0.900 18.096 19.000 -0.006 0.000 0.818 54 A HN 0.185 nan 8.150 nan 0.000 0.443 55 V N -0.312 119.596 119.914 -0.009 0.000 2.295 55 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 55 V C 2.472 178.558 176.094 -0.013 0.000 1.049 55 V CA 1.898 64.191 62.300 -0.011 0.000 1.024 55 V CB -0.840 30.977 31.823 -0.010 0.000 0.648 55 V HN 0.584 nan 8.190 nan 0.000 0.447 56 L N -0.396 120.819 121.223 -0.012 0.000 1.989 56 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 56 L C 2.222 179.083 176.870 -0.015 0.000 1.071 56 L CA 1.961 56.793 54.840 -0.013 0.000 0.749 56 L CB -0.730 41.323 42.059 -0.010 0.000 0.890 56 L HN 0.171 nan 8.230 nan 0.000 0.431 57 L N -0.240 120.975 121.223 -0.013 0.000 2.043 57 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 57 L C 2.654 179.515 176.870 -0.016 0.000 1.075 57 L CA 2.124 56.956 54.840 -0.013 0.000 0.752 57 L CB -1.344 40.709 42.059 -0.010 0.000 0.891 57 L HN 0.384 nan 8.230 nan 0.000 0.432 58 A N -1.289 121.521 122.820 -0.017 0.000 1.902 58 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 58 A C 2.352 179.920 177.584 -0.027 0.000 1.181 58 A CA 1.990 54.015 52.037 -0.020 0.000 0.623 58 A CB -0.952 18.037 19.000 -0.018 0.000 0.818 58 A HN 0.224 nan 8.150 nan 0.000 0.443 59 V N -0.230 119.667 119.914 -0.028 0.000 2.427 59 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 59 V C 2.517 178.585 176.094 -0.044 0.000 1.051 59 V CA 2.316 64.593 62.300 -0.038 0.000 1.048 59 V CB -0.560 31.242 31.823 -0.034 0.000 0.666 59 V HN 0.461 nan 8.190 nan 0.000 0.456 60 K N 0.332 120.711 120.400 -0.034 0.000 2.148 60 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 60 K C 2.123 178.702 176.600 -0.036 0.000 1.050 60 K CA 1.360 57.627 56.287 -0.033 0.000 0.942 60 K CB -0.275 32.213 32.500 -0.021 0.000 0.724 60 K HN 0.615 nan 8.250 nan 0.000 0.446 61 E N -0.266 119.915 120.200 -0.032 0.000 2.077 61 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 61 E C 1.608 178.182 176.600 -0.044 0.000 0.989 61 E CA 1.273 57.655 56.400 -0.030 0.000 0.800 61 E CB 0.110 29.796 29.700 -0.023 0.000 0.746 61 E HN 0.041 nan 8.360 nan 0.000 0.452 62 V N 1.264 121.144 119.914 -0.057 0.000 2.490 62 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 62 V C 2.332 178.352 176.094 -0.124 0.000 1.061 62 V CA 2.134 64.385 62.300 -0.081 0.000 1.064 62 V CB -0.536 31.236 31.823 -0.086 0.000 0.670 62 V HN 0.344 nan 8.190 nan 0.000 0.461 63 E N 0.116 120.244 120.200 -0.120 0.000 2.047 63 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 63 E C 2.295 178.833 176.600 -0.104 0.000 0.987 63 E CA 1.273 57.580 56.400 -0.154 0.000 0.799 63 E CB -0.224 29.418 29.700 -0.098 0.000 0.752 63 E HN 0.576 nan 8.360 nan 0.000 0.449 64 A N 0.850 123.639 122.820 -0.051 0.000 1.898 64 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 64 A C 2.164 179.743 177.584 -0.008 0.000 1.181 64 A CA 0.936 52.965 52.037 -0.014 0.000 0.620 64 A CB -0.623 18.373 19.000 -0.006 0.000 0.819 64 A HN 0.272 nan 8.150 nan 0.000 0.442 65 L N -0.736 120.470 121.223 -0.028 0.000 2.079 65 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 65 L C 2.561 179.426 176.870 -0.007 0.000 1.081 65 L CA 1.081 55.913 54.840 -0.014 0.000 0.752 65 L CB -0.505 41.538 42.059 -0.025 0.000 0.896 65 L HN 0.389 nan 8.230 nan 0.000 0.433 66 L N -0.517 120.660 121.223 -0.076 0.000 2.093 66 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 66 L C 2.906 179.879 176.870 0.173 0.000 1.085 66 L CA 1.498 56.281 54.840 -0.094 0.000 0.755 66 L CB -0.463 41.218 42.059 -0.630 0.000 0.904 66 L HN 0.410 nan 8.230 nan 0.000 0.435 67 S N -0.711 115.075 115.700 0.143 0.000 2.399 67 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 67 S C 2.175 176.852 174.600 0.127 0.000 1.022 67 S CA 1.335 59.650 58.200 0.192 0.000 0.983 67 S CB -0.561 62.708 63.200 0.114 0.000 0.803 67 S HN 0.555 nan 8.310 nan 0.000 0.480 68 S N 2.077 117.831 115.700 0.090 0.000 2.383 68 S HA 0.051 4.520 4.470 -0.000 0.000 0.227 68 S C 1.893 176.545 174.600 0.088 0.000 1.026 68 S CA 0.983 59.227 58.200 0.073 0.000 0.981 68 S CB -0.920 62.313 63.200 0.055 0.000 0.818 68 S HN 0.596 nan 8.310 nan 0.000 0.472 69 I N 2.034 122.673 120.570 0.116 0.000 2.315 69 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 69 I C 2.128 178.310 176.117 0.108 0.000 1.117 69 I CA 1.428 62.806 61.300 0.131 0.000 1.404 69 I CB -0.447 37.657 38.000 0.173 0.000 1.071 69 I HN 0.243 nan 8.210 nan 0.000 0.419 70 D N 0.498 120.966 120.400 0.113 0.000 2.144 70 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 70 D C 2.027 178.339 176.300 0.020 0.000 0.978 70 D CA 1.075 55.091 54.000 0.027 0.000 0.833 70 D CB -0.030 40.758 40.800 -0.021 0.000 0.961 70 D HN 0.244 nan 8.370 nan 0.000 0.470 71 E N 0.901 121.127 120.200 0.043 0.000 2.047 71 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 71 E C 2.255 178.874 176.600 0.032 0.000 0.987 71 E CA 0.795 57.214 56.400 0.032 0.000 0.799 71 E CB -0.310 29.413 29.700 0.038 0.000 0.752 71 E HN 0.481 nan 8.360 nan 0.000 0.449 72 I N -2.097 118.500 120.570 0.045 0.000 2.493 72 I HA -0.020 4.150 4.170 -0.000 0.000 0.254 72 I C 2.193 178.336 176.117 0.043 0.000 1.160 72 I CA 1.250 62.578 61.300 0.046 0.000 1.445 72 I CB -0.404 37.630 38.000 0.057 0.000 1.086 72 I HN 0.086 nan 8.210 nan 0.000 0.433 73 A N 1.578 124.424 122.820 0.042 0.000 1.898 73 A HA 0.136 4.455 4.320 -0.000 0.000 0.216 73 A C 2.527 180.120 177.584 0.015 0.000 1.181 73 A CA 1.628 53.686 52.037 0.035 0.000 0.620 73 A CB -0.803 18.216 19.000 0.031 0.000 0.819 73 A HN 0.568 nan 8.150 nan 0.000 0.442 74 A N -1.041 121.782 122.820 0.005 0.000 2.021 74 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 74 A C 1.972 179.558 177.584 0.002 0.000 1.163 74 A CA 1.379 53.413 52.037 -0.005 0.000 0.676 74 A CB -0.030 18.960 19.000 -0.017 0.000 0.818 74 A HN 0.341 nan 8.150 nan 0.000 0.453 75 K N -1.266 119.140 120.400 0.010 0.000 2.399 75 K HA 0.359 4.679 4.320 -0.000 0.000 0.196 75 K C 1.630 178.242 176.600 0.019 0.000 1.117 75 K CA 0.983 57.277 56.287 0.012 0.000 0.965 75 K CB 0.013 32.521 32.500 0.013 0.000 0.983 75 K HN 0.328 nan 8.250 nan 0.000 0.531 76 A N 1.203 124.038 122.820 0.026 0.000 2.169 76 A HA 0.266 4.586 4.320 -0.000 0.000 0.210 76 A C 1.032 178.637 177.584 0.035 0.000 1.168 76 A CA -0.251 51.806 52.037 0.032 0.000 0.813 76 A CB -0.042 18.981 19.000 0.038 0.000 0.861 76 A HN 0.081 nan 8.150 nan 0.000 0.481 77 I N 0.847 121.436 120.570 0.032 0.000 2.752 77 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 77 I C 1.546 177.681 176.117 0.029 0.000 1.197 77 I CA 1.266 62.585 61.300 0.032 0.000 1.432 77 I CB 0.260 38.276 38.000 0.026 0.000 1.359 77 I HN 0.474 nan 8.210 nan 0.000 0.571 78 G N 4.622 113.442 108.800 0.034 0.000 2.225 78 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.267 78 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.267 78 G C 0.183 175.107 174.900 0.041 0.000 1.024 78 G CA 0.080 45.202 45.100 0.035 0.000 0.784 78 G HN 0.540 nan 8.290 nan 0.000 0.507 79 K N -0.320 120.107 120.400 0.045 0.000 2.331 79 K HA 0.815 5.134 4.320 -0.000 0.000 0.238 79 K C 0.329 176.961 176.600 0.054 0.000 1.058 79 K CA -0.435 55.879 56.287 0.045 0.000 0.871 79 K CB 1.976 34.498 32.500 0.036 0.000 1.292 79 K HN 0.632 nan 8.250 nan 0.000 0.470 80 K N -0.527 119.906 120.400 0.056 0.000 2.578 80 K HA 0.384 4.704 4.320 -0.000 0.000 0.269 80 K C -0.749 175.892 176.600 0.068 0.000 0.941 80 K CA -0.718 55.602 56.287 0.055 0.000 0.847 80 K CB 0.773 33.305 32.500 0.052 0.000 1.397 80 K HN 0.400 nan 8.250 nan 0.000 0.422 81 I N 2.506 123.109 120.570 0.055 0.000 2.775 81 I HA -0.035 4.135 4.170 -0.000 0.000 0.290 81 I C -0.034 176.138 176.117 0.092 0.000 1.203 81 I CA 0.371 61.710 61.300 0.064 0.000 1.433 81 I CB 0.051 38.073 38.000 0.036 0.000 1.354 81 I HN 0.630 nan 8.210 nan 0.000 0.579 82 H N 4.977 124.051 119.070 0.008 0.000 2.589 82 H HA 0.161 4.717 4.556 -0.000 0.000 0.351 82 H C 0.708 176.039 175.328 0.005 0.000 1.074 82 H CA -0.773 55.279 56.048 0.006 0.000 1.203 82 H CB 1.437 31.204 29.762 0.007 0.000 1.558 82 H HN 0.625 nan 8.280 nan 0.000 0.522 83 Q N 3.222 122.884 119.800 -0.230 0.000 2.197 83 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 83 Q C 0.100 176.143 176.000 0.072 0.000 0.984 83 Q CA 1.920 57.675 55.803 -0.080 0.000 0.869 83 Q CB 0.083 28.736 28.738 -0.141 0.000 0.906 83 Q HN 0.602 nan 8.270 nan 0.000 0.426 84 N N -0.042 118.833 118.700 0.293 0.000 2.545 84 N HA 0.044 4.784 4.740 -0.000 0.000 0.190 84 N C 0.803 176.430 175.510 0.194 0.000 1.043 84 N CA 0.516 53.713 53.050 0.246 0.000 0.879 84 N CB 0.133 38.758 38.487 0.230 0.000 1.210 84 N HN 0.304 nan 8.380 nan 0.000 0.437 85 N N 0.606 119.428 118.700 0.204 0.000 2.336 85 N HA 0.107 4.847 4.740 -0.000 0.000 0.189 85 N C 1.360 176.879 175.510 0.014 0.000 1.113 85 N CA 0.671 53.697 53.050 -0.040 0.000 0.858 85 N CB 1.119 39.424 38.487 -0.304 0.000 0.970 85 N HN 0.338 nan 8.380 nan 0.000 0.471 86 G N 1.063 109.927 108.800 0.107 0.000 4.148 86 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.221 86 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.221 86 G C -0.108 174.844 174.900 0.087 0.000 1.373 86 G CA 0.158 45.306 45.100 0.080 0.000 0.940 86 G HN 0.289 nan 8.290 nan 0.000 0.610 87 L N 0.930 122.180 121.223 0.046 0.000 2.386 87 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 87 L C -0.683 176.190 176.870 0.005 0.000 0.993 87 L CA -0.821 54.044 54.840 0.043 0.000 0.819 87 L CB 2.083 44.156 42.059 0.024 0.000 1.294 87 L HN 0.448 nan 8.230 nan 0.000 0.414 88 D N 0.124 120.551 120.400 0.045 0.000 2.566 88 D HA 0.393 5.032 4.640 -0.000 0.000 0.254 88 D C -0.728 175.596 176.300 0.040 0.000 1.090 88 D CA -0.195 53.817 54.000 0.020 0.000 1.034 88 D CB 2.148 43.020 40.800 0.120 0.000 1.434 88 D HN 0.323 nan 8.370 nan 0.000 0.509 89 T N 1.184 115.758 114.554 0.033 0.000 2.901 89 T HA 0.413 4.763 4.350 -0.000 0.000 0.301 89 T C -0.396 174.337 174.700 0.054 0.000 1.012 89 T CA 0.274 62.396 62.100 0.036 0.000 1.135 89 T CB 0.579 69.463 68.868 0.025 0.000 0.936 89 T HN 0.333 nan 8.240 nan 0.000 0.539 90 E N 3.061 123.296 120.200 0.059 0.000 2.712 90 E HA 0.124 4.474 4.350 -0.000 0.000 0.372 90 E C -1.043 175.614 176.600 0.095 0.000 1.058 90 E CA -0.478 55.973 56.400 0.085 0.000 0.747 90 E CB -0.004 29.747 29.700 0.085 0.000 1.596 90 E HN 0.448 nan 8.360 nan 0.000 0.380 91 N N 3.439 122.184 118.700 0.074 0.000 2.530 91 N HA 0.164 4.903 4.740 -0.000 0.000 0.273 91 N C -0.297 175.187 175.510 -0.043 0.000 1.173 91 N CA 0.077 53.142 53.050 0.025 0.000 0.967 91 N CB 0.540 39.028 38.487 0.002 0.000 1.109 91 N HN 0.479 nan 8.380 nan 0.000 0.453 92 N N 1.200 119.846 118.700 -0.090 0.000 2.740 92 N HA -0.195 4.544 4.740 -0.000 0.000 0.248 92 N C -0.889 174.381 175.510 -0.400 0.000 1.062 92 N CA 0.625 53.549 53.050 -0.210 0.000 0.704 92 N CB -1.297 37.047 38.487 -0.238 0.000 0.968 92 N HN 0.650 nan 8.380 nan 0.000 0.547 93 H N -0.502 118.575 119.070 0.011 0.000 2.779 93 H HA 0.204 4.760 4.556 -0.000 0.000 0.230 93 H C 0.463 175.799 175.328 0.014 0.000 1.365 93 H CA -0.480 55.574 56.048 0.011 0.000 1.086 93 H CB 0.231 29.999 29.762 0.011 0.000 2.038 93 H HN 0.190 nan 8.280 nan 0.000 0.558 94 N N 0.441 119.188 118.700 0.078 0.000 2.370 94 N HA -0.027 4.713 4.740 -0.000 0.000 0.198 94 N C 1.910 177.453 175.510 0.055 0.000 1.156 94 N CA 0.277 53.364 53.050 0.062 0.000 0.839 94 N CB 0.682 39.193 38.487 0.040 0.000 0.989 94 N HN 0.479 nan 8.380 nan 0.000 0.468 95 G N 1.733 110.568 108.800 0.059 0.000 2.459 95 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.217 95 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.217 95 G C 1.698 176.622 174.900 0.040 0.000 1.183 95 G CA 1.375 46.501 45.100 0.043 0.000 0.776 95 G HN 0.468 nan 8.290 nan 0.000 0.552 96 S N 0.511 116.239 115.700 0.045 0.000 2.382 96 S HA -0.083 4.386 4.470 -0.000 0.000 0.228 96 S C 2.275 176.905 174.600 0.049 0.000 1.027 96 S CA 1.401 59.625 58.200 0.040 0.000 0.991 96 S CB -0.375 62.847 63.200 0.036 0.000 0.823 96 S HN 0.246 nan 8.310 nan 0.000 0.469 97 L N 1.044 122.299 121.223 0.054 0.000 2.093 97 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 97 L C 2.223 179.135 176.870 0.071 0.000 1.085 97 L CA 1.414 56.290 54.840 0.060 0.000 0.755 97 L CB -0.919 41.176 42.059 0.059 0.000 0.904 97 L HN 0.274 nan 8.230 nan 0.000 0.435 98 L N -0.270 120.992 121.223 0.066 0.000 2.056 98 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 98 L C 2.701 179.626 176.870 0.092 0.000 1.078 98 L CA 1.797 56.682 54.840 0.075 0.000 0.749 98 L CB -1.659 40.431 42.059 0.051 0.000 0.901 98 L HN 0.428 nan 8.230 nan 0.000 0.433 99 A N -0.086 122.774 122.820 0.067 0.000 1.917 99 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 99 A C 2.395 180.053 177.584 0.123 0.000 1.182 99 A CA 1.867 53.949 52.037 0.076 0.000 0.633 99 A CB -1.145 17.879 19.000 0.040 0.000 0.819 99 A HN 0.454 nan 8.150 nan 0.000 0.448 100 G N -0.645 108.212 108.800 0.096 0.000 2.421 100 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.216 100 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.216 100 G C 1.805 176.771 174.900 0.109 0.000 1.171 100 G CA 1.603 46.758 45.100 0.091 0.000 0.775 100 G HN 0.857 nan 8.290 nan 0.000 0.543 101 A N 0.096 122.990 122.820 0.124 0.000 1.892 101 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 101 A C 2.234 179.899 177.584 0.134 0.000 1.188 101 A CA 1.949 54.074 52.037 0.147 0.000 0.631 101 A CB -0.873 18.231 19.000 0.174 0.000 0.822 101 A HN 0.490 nan 8.150 nan 0.000 0.447 102 Y N 0.512 120.817 120.300 0.007 0.000 2.128 102 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 102 Y C 2.738 178.633 175.900 -0.010 0.000 1.154 102 Y CA 1.631 59.705 58.100 -0.044 0.000 1.149 102 Y CB -0.591 37.836 38.460 -0.056 0.000 0.976 102 Y HN 0.328 nan 8.280 nan 0.000 0.505 103 A N 0.270 123.163 122.820 0.121 0.000 1.908 103 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 103 A C 2.288 179.859 177.584 -0.022 0.000 1.181 103 A CA 2.109 54.175 52.037 0.049 0.000 0.627 103 A CB -1.181 17.870 19.000 0.085 0.000 0.818 103 A HN 0.598 nan 8.150 nan 0.000 0.445 104 I N 0.482 121.059 120.570 0.011 0.000 2.315 104 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 104 I C 2.890 179.004 176.117 -0.006 0.000 1.117 104 I CA 1.487 62.797 61.300 0.017 0.000 1.404 104 I CB -0.294 37.741 38.000 0.058 0.000 1.071 104 I HN 0.548 nan 8.210 nan 0.000 0.419 105 S N 0.493 116.173 115.700 -0.034 0.000 2.368 105 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 105 S C 2.163 176.681 174.600 -0.137 0.000 1.029 105 S CA 1.648 59.830 58.200 -0.030 0.000 0.988 105 S CB -1.091 62.054 63.200 -0.092 0.000 0.838 105 S HN 0.573 nan 8.310 nan 0.000 0.462 106 T N 0.297 114.692 114.554 -0.266 0.000 2.867 106 T HA 0.043 4.393 4.350 -0.000 0.000 0.268 106 T C 1.739 176.381 174.700 -0.097 0.000 1.057 106 T CA 1.075 63.048 62.100 -0.211 0.000 1.136 106 T CB -0.695 68.032 68.868 -0.234 0.000 0.874 106 T HN 0.301 nan 8.240 nan 0.000 0.466 107 L N 0.655 121.837 121.223 -0.069 0.000 2.093 107 L HA 0.274 4.614 4.340 -0.000 0.000 0.208 107 L C 2.282 179.132 176.870 -0.033 0.000 1.085 107 L CA 1.245 56.064 54.840 -0.036 0.000 0.755 107 L CB -0.606 41.441 42.059 -0.020 0.000 0.904 107 L HN 0.296 nan 8.230 nan 0.000 0.435 108 I N -0.432 120.118 120.570 -0.033 0.000 2.252 108 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 108 I C 2.467 178.565 176.117 -0.032 0.000 1.102 108 I CA 1.315 62.596 61.300 -0.031 0.000 1.385 108 I CB -0.298 37.689 38.000 -0.022 0.000 1.064 108 I HN 0.258 nan 8.210 nan 0.000 0.414 109 K N 1.287 121.668 120.400 -0.033 0.000 2.057 109 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 109 K C 2.111 178.695 176.600 -0.027 0.000 1.049 109 K CA 1.731 58.001 56.287 -0.029 0.000 0.931 109 K CB -0.416 32.060 32.500 -0.040 0.000 0.714 109 K HN 0.313 nan 8.250 nan 0.000 0.440 110 Q N 0.060 119.842 119.800 -0.030 0.000 2.061 110 Q HA -0.198 4.141 4.340 -0.000 0.000 0.204 110 Q C 1.553 177.541 176.000 -0.020 0.000 0.984 110 Q CA 1.678 57.467 55.803 -0.022 0.000 0.846 110 Q CB -0.035 28.691 28.738 -0.021 0.000 0.902 110 Q HN 0.119 nan 8.270 nan 0.000 0.421 111 K N 0.421 120.807 120.400 -0.023 0.000 2.097 111 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 111 K C 2.155 178.741 176.600 -0.024 0.000 1.049 111 K CA 0.924 57.197 56.287 -0.023 0.000 0.933 111 K CB -0.340 32.144 32.500 -0.027 0.000 0.717 111 K HN 0.346 nan 8.250 nan 0.000 0.442 112 L N 1.050 122.257 121.223 -0.027 0.000 2.056 112 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 112 L C 1.654 178.513 176.870 -0.019 0.000 1.078 112 L CA 1.112 55.936 54.840 -0.026 0.000 0.749 112 L CB -0.412 41.630 42.059 -0.027 0.000 0.901 112 L HN 0.073 nan 8.230 nan 0.000 0.433 113 D N 0.059 120.449 120.400 -0.016 0.000 2.264 113 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 113 D C 2.051 178.344 176.300 -0.011 0.000 0.966 113 D CA 1.207 55.200 54.000 -0.012 0.000 0.864 113 D CB -0.177 40.616 40.800 -0.011 0.000 0.933 113 D HN 0.328 nan 8.370 nan 0.000 0.499 114 G N -0.192 108.600 108.800 -0.013 0.000 2.712 114 G HA2 0.016 3.976 3.960 -0.000 0.000 0.212 114 G HA3 0.016 3.976 3.960 -0.000 0.000 0.212 114 G C 0.651 175.544 174.900 -0.012 0.000 1.142 114 G CA -0.227 44.866 45.100 -0.012 0.000 0.789 114 G HN 0.202 nan 8.290 nan 0.000 0.535 115 L N 0.885 122.100 121.223 -0.014 0.000 2.361 115 L HA 0.364 4.703 4.340 -0.000 0.000 0.278 115 L C -0.194 176.669 176.870 -0.011 0.000 1.113 115 L CA -0.255 54.577 54.840 -0.014 0.000 0.849 115 L CB 1.178 43.227 42.059 -0.017 0.000 1.155 115 L HN -0.102 nan 8.230 nan 0.000 0.452 116 K N 3.903 124.297 120.400 -0.010 0.000 2.535 116 K HA 0.398 4.718 4.320 -0.000 0.000 0.253 116 K C -1.116 175.479 176.600 -0.008 0.000 0.953 116 K CA -0.445 55.837 56.287 -0.008 0.000 0.863 116 K CB 0.937 33.433 32.500 -0.007 0.000 1.111 116 K HN 0.406 nan 8.250 nan 0.000 0.431 117 N N 2.927 121.623 118.700 -0.007 0.000 2.578 117 N HA -0.013 4.727 4.740 -0.000 0.000 0.282 117 N C 0.203 175.709 175.510 -0.006 0.000 1.119 117 N CA -0.112 52.934 53.050 -0.007 0.000 0.948 117 N CB 1.426 39.908 38.487 -0.008 0.000 1.546 117 N HN 0.730 nan 8.380 nan 0.000 0.525 118 E N 3.249 123.446 120.200 -0.005 0.000 2.045 118 E HA -0.224 4.126 4.350 -0.000 0.000 0.212 118 E C 1.311 177.908 176.600 -0.004 0.000 1.039 118 E CA 2.469 58.867 56.400 -0.004 0.000 0.860 118 E CB -0.494 29.204 29.700 -0.004 0.000 0.776 118 E HN 0.764 nan 8.360 nan 0.000 0.467 119 G N 1.323 110.120 108.800 -0.005 0.000 2.459 119 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 119 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 119 G C 1.739 176.636 174.900 -0.005 0.000 1.183 119 G CA 1.167 46.265 45.100 -0.005 0.000 0.776 119 G HN 0.314 nan 8.290 nan 0.000 0.552 120 L N 0.413 121.632 121.223 -0.007 0.000 2.599 120 L HA 0.150 4.490 4.340 -0.000 0.000 0.230 120 L C 2.486 179.351 176.870 -0.008 0.000 1.141 120 L CA 0.302 55.137 54.840 -0.008 0.000 0.877 120 L CB -0.211 41.842 42.059 -0.011 0.000 1.009 120 L HN 0.244 nan 8.230 nan 0.000 0.447 121 K N 1.298 121.694 120.400 -0.007 0.000 2.077 121 K HA -0.275 4.044 4.320 -0.000 0.000 0.213 121 K C 1.777 178.374 176.600 -0.006 0.000 1.051 121 K CA 2.088 58.371 56.287 -0.006 0.000 0.929 121 K CB 0.013 32.510 32.500 -0.005 0.000 0.715 121 K HN 0.416 nan 8.250 nan 0.000 0.451 122 E N -0.003 120.195 120.200 -0.005 0.000 2.106 122 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 122 E C 1.947 178.544 176.600 -0.005 0.000 0.984 122 E CA 1.179 57.577 56.400 -0.004 0.000 0.806 122 E CB 0.074 29.773 29.700 -0.003 0.000 0.750 122 E HN 0.356 nan 8.360 nan 0.000 0.458 123 K N 0.311 120.707 120.400 -0.007 0.000 2.296 123 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 123 K C 2.042 178.634 176.600 -0.013 0.000 1.048 123 K CA 0.542 56.824 56.287 -0.009 0.000 0.966 123 K CB 0.143 32.637 32.500 -0.011 0.000 0.754 123 K HN 0.142 nan 8.250 nan 0.000 0.466 124 I N 1.405 121.968 120.570 -0.013 0.000 2.277 124 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 124 I C 1.589 177.699 176.117 -0.012 0.000 1.094 124 I CA 1.106 62.397 61.300 -0.015 0.000 1.393 124 I CB -0.185 37.807 38.000 -0.014 0.000 1.078 124 I HN 0.106 nan 8.210 nan 0.000 0.417 125 D N 1.277 121.673 120.400 -0.008 0.000 2.218 125 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 125 D C 2.174 178.472 176.300 -0.002 0.000 0.976 125 D CA 1.333 55.330 54.000 -0.004 0.000 0.853 125 D CB 0.090 40.889 40.800 -0.002 0.000 0.939 125 D HN 0.351 nan 8.370 nan 0.000 0.481 126 A N 1.173 123.991 122.820 -0.004 0.000 1.897 126 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 126 A C 2.341 179.923 177.584 -0.003 0.000 1.181 126 A CA 1.695 53.731 52.037 -0.002 0.000 0.620 126 A CB -0.434 18.564 19.000 -0.003 0.000 0.821 126 A HN 0.226 nan 8.150 nan 0.000 0.443 127 A N -0.049 122.763 122.820 -0.012 0.000 1.898 127 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 127 A C 2.083 179.660 177.584 -0.011 0.000 1.181 127 A CA 1.696 53.721 52.037 -0.020 0.000 0.620 127 A CB -0.395 18.584 19.000 -0.036 0.000 0.819 127 A HN 0.517 nan 8.150 nan 0.000 0.442 128 K N -0.163 120.233 120.400 -0.008 0.000 2.057 128 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 128 K C 2.203 178.809 176.600 0.009 0.000 1.049 128 K CA 1.643 57.929 56.287 -0.002 0.000 0.931 128 K CB -0.134 32.364 32.500 -0.004 0.000 0.714 128 K HN 0.518 nan 8.250 nan 0.000 0.440 129 K N 0.832 121.238 120.400 0.011 0.000 2.002 129 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 129 K C 2.104 178.724 176.600 0.033 0.000 1.048 129 K CA 1.689 57.988 56.287 0.020 0.000 0.930 129 K CB -0.189 32.321 32.500 0.016 0.000 0.714 129 K HN 0.162 nan 8.250 nan 0.000 0.438 130 C N 0.597 119.917 119.300 0.032 0.000 2.422 130 C HA -0.054 4.406 4.460 -0.000 0.000 0.279 130 C C 3.051 178.091 174.990 0.084 0.000 1.305 130 C CA 1.131 60.179 59.018 0.050 0.000 1.757 130 C CB -0.822 26.935 27.740 0.028 0.000 1.962 130 C HN 0.660 nan 8.230 nan 0.000 0.499 131 S N 0.379 116.118 115.700 0.064 0.000 2.356 131 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 131 S C 1.832 176.495 174.600 0.104 0.000 1.032 131 S CA 1.611 59.867 58.200 0.093 0.000 1.005 131 S CB -0.279 62.944 63.200 0.038 0.000 0.867 131 S HN 0.690 nan 8.310 nan 0.000 0.449 132 E N -0.231 120.004 120.200 0.058 0.000 2.110 132 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 132 E C 2.144 178.781 176.600 0.061 0.000 0.988 132 E CA 1.529 57.953 56.400 0.040 0.000 0.804 132 E CB -0.299 29.417 29.700 0.027 0.000 0.745 132 E HN 0.530 nan 8.360 nan 0.000 0.458 133 T N 1.132 115.739 114.554 0.088 0.000 2.708 133 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 133 T C 1.472 176.265 174.700 0.155 0.000 1.037 133 T CA 1.170 63.332 62.100 0.102 0.000 1.146 133 T CB -0.370 68.557 68.868 0.099 0.000 0.865 133 T HN 0.163 nan 8.240 nan 0.000 0.435 134 F N 2.227 122.192 119.950 0.026 0.000 2.075 134 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 134 F C 2.476 178.305 175.800 0.048 0.000 1.113 134 F CA 1.497 59.519 58.000 0.036 0.000 1.218 134 F CB -1.203 37.815 39.000 0.029 0.000 0.984 134 F HN 0.053 nan 8.300 nan 0.000 0.472 135 T N 1.180 115.624 114.554 -0.183 0.000 2.720 135 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 135 T C 1.689 176.355 174.700 -0.057 0.000 1.037 135 T CA 1.704 63.638 62.100 -0.277 0.000 1.144 135 T CB -0.389 68.355 68.868 -0.208 0.000 0.864 135 T HN 0.278 nan 8.240 nan 0.000 0.444 136 N N 0.608 119.307 118.700 -0.001 0.000 2.331 136 N HA -0.012 4.728 4.740 -0.000 0.000 0.180 136 N C 1.820 177.350 175.510 0.034 0.000 1.019 136 N CA 0.733 53.806 53.050 0.038 0.000 0.881 136 N CB -0.158 38.354 38.487 0.041 0.000 0.972 136 N HN 0.251 nan 8.380 nan 0.000 0.435 137 K N 1.459 121.871 120.400 0.021 0.000 2.025 137 K HA 0.100 4.420 4.320 -0.000 0.000 0.207 137 K C 1.981 178.588 176.600 0.011 0.000 1.049 137 K CA 0.662 56.970 56.287 0.036 0.000 0.933 137 K CB -0.391 32.158 32.500 0.081 0.000 0.714 137 K HN 0.065 nan 8.250 nan 0.000 0.438 138 L N 0.571 121.765 121.223 -0.048 0.000 2.013 138 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 138 L C 2.380 179.251 176.870 0.001 0.000 1.073 138 L CA 1.655 56.474 54.840 -0.035 0.000 0.753 138 L CB -0.479 41.542 42.059 -0.063 0.000 0.890 138 L HN 0.185 nan 8.230 nan 0.000 0.432 139 K N -0.068 120.348 120.400 0.026 0.000 2.026 139 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 139 K C 2.065 178.718 176.600 0.089 0.000 1.048 139 K CA 1.647 57.942 56.287 0.013 0.000 0.929 139 K CB -0.180 32.335 32.500 0.025 0.000 0.713 139 K HN 0.335 nan 8.250 nan 0.000 0.439 140 E N 1.112 121.360 120.200 0.079 0.000 2.118 140 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 140 E C 0.801 177.443 176.600 0.071 0.000 0.992 140 E CA 1.135 57.596 56.400 0.102 0.000 0.804 140 E CB 0.274 30.009 29.700 0.058 0.000 0.741 140 E HN -0.023 nan 8.360 nan 0.000 0.458 141 K N 0.709 121.119 120.400 0.017 0.000 2.551 141 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 141 K C 1.084 177.620 176.600 -0.106 0.000 1.033 141 K CA 0.496 56.748 56.287 -0.059 0.000 1.187 141 K CB -0.362 32.122 32.500 -0.026 0.000 0.900 141 K HN 0.493 nan 8.250 nan 0.000 0.499 142 H N -1.312 117.732 119.070 -0.043 0.000 2.426 142 H HA -0.098 4.458 4.556 -0.001 0.000 0.298 142 H C 1.290 176.592 175.328 -0.042 0.000 1.107 142 H CA 2.015 58.028 56.048 -0.058 0.000 1.298 142 H CB -0.480 29.242 29.762 -0.067 0.000 1.377 142 H HN -0.066 nan 8.280 nan 0.000 0.519 143 T N 0.157 114.301 114.554 -0.684 0.000 2.915 143 T HA -0.101 4.248 4.350 -0.000 0.000 0.269 143 T C 0.981 175.588 174.700 -0.155 0.000 1.071 143 T CA 1.406 63.290 62.100 -0.360 0.000 1.132 143 T CB -0.103 68.531 68.868 -0.390 0.000 0.878 143 T HN 0.538 nan 8.240 nan 0.000 0.479 144 D N 0.482 120.799 120.400 -0.138 0.000 2.324 144 D HA 0.182 4.821 4.640 -0.000 0.000 0.212 144 D C 1.850 178.124 176.300 -0.043 0.000 0.984 144 D CA 0.480 54.436 54.000 -0.074 0.000 0.885 144 D CB 0.131 40.893 40.800 -0.064 0.000 0.996 144 D HN 0.338 nan 8.370 nan 0.000 0.505 145 L N -0.019 121.181 121.223 -0.039 0.000 2.556 145 L HA 0.299 4.639 4.340 -0.000 0.000 0.226 145 L C 1.552 178.414 176.870 -0.013 0.000 1.089 145 L CA 0.129 54.959 54.840 -0.016 0.000 0.864 145 L CB 0.295 42.348 42.059 -0.010 0.000 1.067 145 L HN -0.099 nan 8.230 nan 0.000 0.477 146 G N 2.214 111.010 108.800 -0.006 0.000 3.541 146 G HA2 0.323 4.283 3.960 -0.000 0.000 0.253 146 G HA3 0.323 4.283 3.960 -0.000 0.000 0.253 146 G C -0.013 174.893 174.900 0.011 0.000 1.017 146 G CA -0.053 45.051 45.100 0.006 0.000 1.832 146 G HN 0.379 nan 8.290 nan 0.000 0.649 147 K N -1.508 118.895 120.400 0.005 0.000 2.658 147 K HA 0.304 4.624 4.320 -0.000 0.000 0.293 147 K C 0.416 177.031 176.600 0.025 0.000 1.026 147 K CA -0.739 55.556 56.287 0.014 0.000 0.871 147 K CB 0.763 33.270 32.500 0.012 0.000 1.524 147 K HN 0.053 nan 8.250 nan 0.000 0.400 148 E N 0.420 120.645 120.200 0.042 0.000 2.072 148 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 148 E C 0.993 177.659 176.600 0.109 0.000 0.982 148 E CA 1.327 57.772 56.400 0.074 0.000 0.803 148 E CB -0.329 29.420 29.700 0.082 0.000 0.755 148 E HN 0.679 nan 8.360 nan 0.000 0.453 149 G N 1.629 110.476 108.800 0.080 0.000 3.581 149 G HA2 0.309 4.269 3.960 -0.000 0.000 0.255 149 G HA3 0.309 4.269 3.960 -0.000 0.000 0.255 149 G C -0.359 174.507 174.900 -0.057 0.000 1.121 149 G CA -0.538 44.559 45.100 -0.005 0.000 1.739 149 G HN 0.100 nan 8.290 nan 0.000 0.646 150 V N 2.065 121.965 119.914 -0.024 0.000 2.508 150 V HA 0.183 4.303 4.120 -0.000 0.000 0.281 150 V C 1.280 177.345 176.094 -0.048 0.000 1.041 150 V CA -0.335 61.950 62.300 -0.026 0.000 1.016 150 V CB 0.589 32.412 31.823 -0.000 0.000 0.984 150 V HN 0.636 nan 8.190 nan 0.000 0.478 151 T N 1.192 115.715 114.554 -0.051 0.000 2.856 151 T HA 0.067 4.417 4.350 -0.000 0.000 0.306 151 T C 0.829 175.511 174.700 -0.029 0.000 1.062 151 T CA -0.514 61.553 62.100 -0.054 0.000 1.083 151 T CB 0.685 69.526 68.868 -0.046 0.000 0.984 151 T HN 0.630 nan 8.240 nan 0.000 0.542 152 D N 1.421 121.806 120.400 -0.026 0.000 2.144 152 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 152 D C 2.369 178.666 176.300 -0.004 0.000 0.984 152 D CA 1.584 55.579 54.000 -0.008 0.000 0.834 152 D CB -0.794 40.002 40.800 -0.007 0.000 0.955 152 D HN 0.757 nan 8.370 nan 0.000 0.465 153 A N 1.303 124.117 122.820 -0.010 0.000 1.883 153 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 153 A C 1.868 179.451 177.584 -0.002 0.000 1.186 153 A CA 1.844 53.877 52.037 -0.007 0.000 0.624 153 A CB -0.440 18.554 19.000 -0.011 0.000 0.822 153 A HN 0.019 nan 8.150 nan 0.000 0.444 154 D N -0.218 120.178 120.400 -0.005 0.000 2.144 154 D HA 0.030 4.669 4.640 -0.000 0.000 0.200 154 D C 2.257 178.566 176.300 0.014 0.000 0.978 154 D CA 1.385 55.385 54.000 0.000 0.000 0.833 154 D CB -0.443 40.350 40.800 -0.010 0.000 0.961 154 D HN 0.401 nan 8.370 nan 0.000 0.470 155 A N 1.188 124.018 122.820 0.016 0.000 1.883 155 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 155 A C 2.031 179.640 177.584 0.041 0.000 1.186 155 A CA 1.633 53.689 52.037 0.032 0.000 0.624 155 A CB -0.449 18.569 19.000 0.030 0.000 0.822 155 A HN 0.158 nan 8.150 nan 0.000 0.444 156 K N -0.301 120.116 120.400 0.027 0.000 2.097 156 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 156 K C 1.736 178.354 176.600 0.031 0.000 1.049 156 K CA 1.485 57.787 56.287 0.024 0.000 0.933 156 K CB -0.171 32.336 32.500 0.010 0.000 0.717 156 K HN 0.604 nan 8.250 nan 0.000 0.442 157 E N -0.081 120.137 120.200 0.031 0.000 2.418 157 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 157 E C 1.575 178.215 176.600 0.066 0.000 1.026 157 E CA 0.593 57.015 56.400 0.036 0.000 0.862 157 E CB 0.192 29.907 29.700 0.025 0.000 0.799 157 E HN 0.325 nan 8.360 nan 0.000 0.518 158 A N 0.979 123.850 122.820 0.085 0.000 1.993 158 A HA 0.097 4.417 4.320 -0.000 0.000 0.207 158 A C 1.927 179.650 177.584 0.231 0.000 1.224 158 A CA 0.224 52.347 52.037 0.143 0.000 0.749 158 A CB 0.102 19.168 19.000 0.109 0.000 0.884 158 A HN 0.277 nan 8.150 nan 0.000 0.467 159 I N -3.849 116.820 120.570 0.166 0.000 4.442 159 I HA 0.446 4.616 4.170 -0.000 0.000 0.331 159 I C -0.242 175.913 176.117 0.063 0.000 1.364 159 I CA -0.315 61.090 61.300 0.174 0.000 1.207 159 I CB 0.782 38.904 38.000 0.203 0.000 1.298 159 I HN 0.028 nan 8.210 nan 0.000 0.463 160 L N 3.747 124.990 121.223 0.033 0.000 2.314 160 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 160 L C 1.514 178.358 176.870 -0.044 0.000 1.068 160 L CA -0.139 54.693 54.840 -0.014 0.000 0.894 160 L CB 0.729 42.785 42.059 -0.006 0.000 1.275 160 L HN 0.278 nan 8.230 nan 0.000 0.432 161 K N 0.453 120.794 120.400 -0.098 0.000 2.442 161 K HA -0.097 4.223 4.320 -0.000 0.000 0.198 161 K C 0.702 177.239 176.600 -0.106 0.000 1.044 161 K CA 1.544 57.756 56.287 -0.125 0.000 0.948 161 K CB -0.384 31.977 32.500 -0.233 0.000 0.762 161 K HN 0.642 nan 8.250 nan 0.000 0.472 162 T N -2.450 112.048 114.554 -0.093 0.000 3.134 162 T HA 0.082 4.431 4.350 -0.000 0.000 0.260 162 T C 0.274 174.946 174.700 -0.046 0.000 1.027 162 T CA -0.743 61.313 62.100 -0.073 0.000 0.913 162 T CB -0.285 68.536 68.868 -0.078 0.000 1.046 162 T HN 0.216 nan 8.240 nan 0.000 0.553 163 N N 0.538 119.217 118.700 -0.036 0.000 2.482 163 N HA 0.197 4.937 4.740 -0.000 0.000 0.260 163 N C 1.643 177.143 175.510 -0.017 0.000 1.236 163 N CA 0.295 53.332 53.050 -0.021 0.000 0.938 163 N CB 1.131 39.611 38.487 -0.011 0.000 1.128 163 N HN 0.270 nan 8.380 nan 0.000 0.448 164 G N 1.005 109.797 108.800 -0.013 0.000 2.469 164 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 164 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 164 G C 0.420 175.316 174.900 -0.007 0.000 1.150 164 G CA 1.290 46.384 45.100 -0.011 0.000 0.763 164 G HN 0.713 nan 8.290 nan 0.000 0.561 165 T N -2.281 112.271 114.554 -0.003 0.000 2.841 165 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 165 T C -0.448 174.256 174.700 0.007 0.000 1.000 165 T CA -0.956 61.144 62.100 0.001 0.000 0.977 165 T CB 2.176 71.046 68.868 0.002 0.000 0.979 165 T HN 0.150 nan 8.240 nan 0.000 0.446 166 K N 1.360 121.768 120.400 0.012 0.000 3.239 166 K HA 0.195 4.514 4.320 -0.000 0.000 0.204 166 K C 1.057 177.679 176.600 0.036 0.000 1.126 166 K CA -0.468 55.833 56.287 0.025 0.000 0.948 166 K CB 0.302 32.813 32.500 0.019 0.000 0.818 166 K HN 0.799 nan 8.250 nan 0.000 0.480 167 T N -1.860 112.711 114.554 0.029 0.000 3.148 167 T HA 0.064 4.414 4.350 -0.000 0.000 0.253 167 T C 0.988 175.711 174.700 0.038 0.000 1.134 167 T CA 0.284 62.402 62.100 0.030 0.000 1.051 167 T CB -0.165 68.714 68.868 0.017 0.000 0.959 167 T HN 0.146 nan 8.240 nan 0.000 0.525 168 K N 0.342 120.772 120.400 0.050 0.000 2.537 168 K HA 0.495 4.815 4.320 -0.000 0.000 0.206 168 K C 1.162 177.820 176.600 0.098 0.000 1.041 168 K CA 0.063 56.382 56.287 0.055 0.000 1.090 168 K CB 0.879 33.400 32.500 0.035 0.000 0.833 168 K HN 0.387 nan 8.250 nan 0.000 0.493 169 G N 0.586 109.472 108.800 0.143 0.000 2.705 169 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.193 169 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.193 169 G C 1.085 176.178 174.900 0.321 0.000 1.015 169 G CA -0.019 45.246 45.100 0.275 0.000 0.743 169 G HN 0.240 nan 8.290 nan 0.000 0.476 170 A N 0.661 123.590 122.820 0.181 0.000 1.972 170 A HA 0.162 4.481 4.320 -0.000 0.000 0.219 170 A C 1.912 179.514 177.584 0.029 0.000 1.169 170 A CA 2.540 54.628 52.037 0.084 0.000 0.635 170 A CB -0.343 18.684 19.000 0.045 0.000 0.810 170 A HN 0.652 nan 8.150 nan 0.000 0.446 171 E N 0.359 120.592 120.200 0.055 0.000 2.031 171 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 171 E C 1.764 178.386 176.600 0.036 0.000 0.994 171 E CA 1.860 58.280 56.400 0.034 0.000 0.800 171 E CB -0.277 29.449 29.700 0.044 0.000 0.752 171 E HN 0.595 nan 8.360 nan 0.000 0.447 172 E N -0.177 120.078 120.200 0.091 0.000 2.204 172 E HA -0.118 4.231 4.350 -0.000 0.000 0.195 172 E C 1.805 178.383 176.600 -0.036 0.000 0.990 172 E CA 0.795 57.259 56.400 0.106 0.000 0.821 172 E CB -0.252 29.600 29.700 0.254 0.000 0.750 172 E HN 0.254 nan 8.360 nan 0.000 0.477 173 L N 0.086 121.181 121.223 -0.214 0.000 2.056 173 L HA 0.051 4.390 4.340 -0.000 0.000 0.207 173 L C 2.068 178.854 176.870 -0.140 0.000 1.078 173 L CA 2.169 56.676 54.840 -0.554 0.000 0.749 173 L CB -1.008 40.659 42.059 -0.653 0.000 0.901 173 L HN 0.156 nan 8.230 nan 0.000 0.433 174 G N -0.530 108.220 108.800 -0.083 0.000 2.440 174 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 174 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 174 G C 1.691 176.612 174.900 0.035 0.000 1.154 174 G CA 0.934 46.014 45.100 -0.034 0.000 0.767 174 G HN 0.429 nan 8.290 nan 0.000 0.552 175 K N -0.501 119.909 120.400 0.016 0.000 2.097 175 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 175 K C 2.350 178.966 176.600 0.027 0.000 1.050 175 K CA 0.711 57.014 56.287 0.027 0.000 0.938 175 K CB -0.241 32.273 32.500 0.023 0.000 0.718 175 K HN 0.272 nan 8.250 nan 0.000 0.442 176 L N 0.653 121.878 121.223 0.003 0.000 2.046 176 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 176 L C 1.878 178.716 176.870 -0.053 0.000 1.077 176 L CA 1.644 56.461 54.840 -0.038 0.000 0.747 176 L CB -0.598 41.395 42.059 -0.110 0.000 0.896 176 L HN 0.005 nan 8.230 nan 0.000 0.432 177 F N 0.617 120.499 119.950 -0.112 0.000 2.069 177 F HA -0.258 4.269 4.527 -0.001 0.000 0.298 177 F C 2.685 178.452 175.800 -0.055 0.000 1.113 177 F CA 2.206 60.155 58.000 -0.085 0.000 1.214 177 F CB -0.495 38.452 39.000 -0.089 0.000 0.978 177 F HN 0.290 nan 8.300 nan 0.000 0.474 178 E N -0.278 120.006 120.200 0.140 0.000 2.070 178 E HA -0.219 4.130 4.350 -0.000 0.000 0.197 178 E C 2.284 178.895 176.600 0.020 0.000 1.004 178 E CA 1.756 58.197 56.400 0.069 0.000 0.805 178 E CB -0.135 29.595 29.700 0.050 0.000 0.744 178 E HN 0.307 nan 8.360 nan 0.000 0.451 179 S N -0.110 115.590 115.700 0.001 0.000 2.359 179 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 179 S C 2.061 176.637 174.600 -0.040 0.000 1.035 179 S CA 1.310 59.499 58.200 -0.018 0.000 1.018 179 S CB -0.243 62.946 63.200 -0.020 0.000 0.876 179 S HN 0.160 nan 8.310 nan 0.000 0.448 180 V N 1.950 121.816 119.914 -0.080 0.000 2.427 180 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 180 V C 2.309 178.356 176.094 -0.079 0.000 1.051 180 V CA 1.605 63.840 62.300 -0.108 0.000 1.048 180 V CB -0.716 30.982 31.823 -0.208 0.000 0.666 180 V HN 0.481 nan 8.190 nan 0.000 0.456 181 E N -0.144 120.024 120.200 -0.055 0.000 2.153 181 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 181 E C 2.238 178.832 176.600 -0.011 0.000 0.988 181 E CA 1.341 57.730 56.400 -0.017 0.000 0.811 181 E CB -0.157 29.561 29.700 0.029 0.000 0.746 181 E HN 0.460 nan 8.360 nan 0.000 0.466 182 V N 1.246 121.153 119.914 -0.011 0.000 2.358 182 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 182 V C 2.233 178.319 176.094 -0.014 0.000 1.047 182 V CA 1.345 63.640 62.300 -0.008 0.000 1.035 182 V CB -0.317 31.502 31.823 -0.005 0.000 0.658 182 V HN 0.253 nan 8.190 nan 0.000 0.452 183 L N -0.066 121.143 121.223 -0.022 0.000 2.131 183 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 183 L C 2.509 179.365 176.870 -0.024 0.000 1.092 183 L CA 2.293 57.119 54.840 -0.024 0.000 0.759 183 L CB -0.743 41.296 42.059 -0.032 0.000 0.903 183 L HN 0.298 nan 8.230 nan 0.000 0.435 184 S N -1.125 114.558 115.700 -0.027 0.000 2.368 184 S HA -0.151 4.318 4.470 -0.000 0.000 0.224 184 S C 2.143 176.735 174.600 -0.014 0.000 1.029 184 S CA 0.853 59.039 58.200 -0.024 0.000 0.988 184 S CB -0.250 62.933 63.200 -0.028 0.000 0.838 184 S HN 0.394 nan 8.310 nan 0.000 0.462 185 K N 1.322 121.716 120.400 -0.010 0.000 1.991 185 K HA -0.019 4.300 4.320 -0.000 0.000 0.212 185 K C 2.350 178.946 176.600 -0.006 0.000 1.049 185 K CA 1.432 57.716 56.287 -0.006 0.000 0.932 185 K CB -1.068 31.430 32.500 -0.003 0.000 0.717 185 K HN 0.403 nan 8.250 nan 0.000 0.441 186 A N 1.169 123.985 122.820 -0.008 0.000 1.851 186 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 186 A C 2.404 179.984 177.584 -0.008 0.000 1.195 186 A CA 2.739 54.772 52.037 -0.007 0.000 0.622 186 A CB -0.922 18.073 19.000 -0.008 0.000 0.831 186 A HN 0.391 nan 8.150 nan 0.000 0.444 187 A N -0.582 122.232 122.820 -0.010 0.000 1.940 187 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 187 A C 2.077 179.656 177.584 -0.009 0.000 1.176 187 A CA 2.532 54.562 52.037 -0.011 0.000 0.631 187 A CB -0.428 18.564 19.000 -0.014 0.000 0.814 187 A HN 0.459 nan 8.150 nan 0.000 0.446 188 K N 0.331 120.726 120.400 -0.008 0.000 2.097 188 K HA -0.117 4.202 4.320 -0.000 0.000 0.206 188 K C 1.770 178.368 176.600 -0.005 0.000 1.049 188 K CA 1.944 58.227 56.287 -0.006 0.000 0.933 188 K CB -0.263 32.234 32.500 -0.005 0.000 0.717 188 K HN 0.677 nan 8.250 nan 0.000 0.442 189 E N -0.479 119.718 120.200 -0.004 0.000 2.112 189 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 189 E C 1.988 178.585 176.600 -0.004 0.000 0.979 189 E CA 1.025 57.423 56.400 -0.003 0.000 0.814 189 E CB -0.104 29.595 29.700 -0.003 0.000 0.762 189 E HN 0.294 nan 8.360 nan 0.000 0.460 190 M N 0.535 120.133 119.600 -0.004 0.000 2.202 190 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 190 M C 2.401 178.699 176.300 -0.004 0.000 1.063 190 M CA 0.954 56.252 55.300 -0.004 0.000 1.097 190 M CB -0.283 32.314 32.600 -0.005 0.000 1.382 190 M HN 0.152 nan 8.290 nan 0.000 0.413 191 L N 0.810 122.031 121.223 -0.004 0.000 2.027 191 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 191 L C 2.579 179.447 176.870 -0.003 0.000 1.074 191 L CA 2.069 56.907 54.840 -0.004 0.000 0.745 191 L CB -0.935 41.121 42.059 -0.004 0.000 0.898 191 L HN 0.163 nan 8.230 nan 0.000 0.433 192 A N -0.158 122.661 122.820 -0.003 0.000 1.877 192 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 192 A C 2.096 179.679 177.584 -0.002 0.000 1.186 192 A CA 1.884 53.919 52.037 -0.002 0.000 0.620 192 A CB -0.895 18.104 19.000 -0.002 0.000 0.822 192 A HN 0.633 nan 8.150 nan 0.000 0.443 193 N N 0.479 119.178 118.700 -0.002 0.000 2.094 193 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 193 N C 1.954 177.463 175.510 -0.002 0.000 1.023 193 N CA 1.743 54.791 53.050 -0.002 0.000 0.857 193 N CB -0.530 37.956 38.487 -0.002 0.000 1.013 193 N HN 0.460 nan 8.380 nan 0.000 0.426 194 S N 0.369 116.067 115.700 -0.002 0.000 2.383 194 S HA -0.024 4.445 4.470 -0.000 0.000 0.227 194 S C 2.153 176.751 174.600 -0.002 0.000 1.026 194 S CA 0.578 58.777 58.200 -0.002 0.000 0.981 194 S CB -0.058 63.140 63.200 -0.003 0.000 0.818 194 S HN 0.113 nan 8.310 nan 0.000 0.472 195 V N 1.506 121.419 119.914 -0.002 0.000 2.951 195 V HA 0.019 4.139 4.120 -0.000 0.000 0.255 195 V C 1.779 177.872 176.094 -0.001 0.000 1.088 195 V CA 1.171 63.470 62.300 -0.002 0.000 1.109 195 V CB -0.431 31.392 31.823 -0.002 0.000 0.724 195 V HN 0.400 nan 8.190 nan 0.000 0.471 196 K N -0.029 120.370 120.400 -0.001 0.000 2.487 196 K HA 0.020 4.340 4.320 -0.000 0.000 0.192 196 K C 1.609 178.209 176.600 -0.001 0.000 1.027 196 K CA 0.320 56.606 56.287 -0.001 0.000 1.054 196 K CB 0.072 32.571 32.500 -0.001 0.000 0.824 196 K HN 0.509 nan 8.250 nan 0.000 0.510 197 E N 0.615 120.814 120.200 -0.001 0.000 2.482 197 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 197 E C 1.135 177.734 176.600 -0.001 0.000 1.047 197 E CA 0.325 56.724 56.400 -0.001 0.000 0.869 197 E CB 0.165 29.865 29.700 -0.001 0.000 0.836 197 E HN 0.271 nan 8.360 nan 0.000 0.520 198 L N 0.191 121.413 121.223 -0.001 0.000 2.591 198 L HA 0.039 4.379 4.340 -0.000 0.000 0.228 198 L C 1.350 178.219 176.870 -0.001 0.000 1.133 198 L CA 0.781 55.620 54.840 -0.001 0.000 0.880 198 L CB 0.168 42.227 42.059 -0.001 0.000 1.033 198 L HN 0.131 nan 8.230 nan 0.000 0.450 199 T N -5.578 108.976 114.554 -0.001 0.000 3.541 199 T HA 0.322 4.672 4.350 -0.000 0.000 0.309 199 T C 0.109 174.808 174.700 -0.001 0.000 0.973 199 T CA -0.343 61.756 62.100 -0.001 0.000 0.993 199 T CB 0.331 69.199 68.868 -0.001 0.000 1.206 199 T HN -0.034 nan 8.240 nan 0.000 0.489 200 S N 1.640 117.339 115.700 -0.001 0.000 2.556 200 S HA 0.745 5.215 4.470 -0.000 0.000 0.271 200 S C -2.635 171.964 174.600 -0.001 0.000 1.135 200 S CA -0.937 57.263 58.200 -0.001 0.000 0.858 200 S CB 1.511 64.711 63.200 -0.001 0.000 1.114 200 S HN 0.214 nan 8.310 nan 0.000 0.468 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 201 P CB 0.000 31.700 31.700 -0.001 0.000 0.726