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 1tjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSSFSWDNc DEGKDPAVIR SLTLEPDPIV VPGNVTLSVV GSTSVPLSSP DATA SEQUENCE LKVDLVLEKE VAGLWIKIPc TDYIGScTFE HFcDVLDMLI PTGEPcPEPL DATA SEQUENCE RTYGLPcHcP FKEGTYSLPK SEFVVPDLEL PSWLTTGNYR IESVLSSSGK DATA SEQUENCE RLGcIKIAAS LKGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.337 175.328 0.016 0.000 0.993 1 H CA 0.000 56.049 56.048 0.001 0.000 1.023 1 H CB 0.000 nan 29.762 nan 0.000 1.292 2 M N 2.477 122.094 119.600 0.028 0.000 2.390 2 M HA 0.406 4.887 4.480 0.002 0.000 0.353 2 M C 0.457 176.798 176.300 0.068 0.000 1.623 2 M CA 0.595 55.926 55.300 0.051 0.000 1.065 2 M CB -0.198 32.436 32.600 0.056 0.000 2.025 2 M HN 0.719 nan 8.290 nan 0.000 0.461 3 S N 1.824 117.580 115.700 0.093 0.000 2.671 3 S HA 0.701 5.172 4.470 0.002 0.000 0.272 3 S C -0.153 174.517 174.600 0.116 0.000 1.174 3 S CA -0.544 57.718 58.200 0.104 0.000 1.004 3 S CB 0.908 64.191 63.200 0.138 0.000 1.077 3 S HN 0.843 nan 8.310 nan 0.000 0.553 4 S N -0.028 115.738 115.700 0.111 0.000 2.726 4 S HA 0.675 5.146 4.470 0.002 0.000 0.308 4 S C -0.657 174.045 174.600 0.170 0.000 1.115 4 S CA -0.759 57.524 58.200 0.139 0.000 0.965 4 S CB 0.585 63.851 63.200 0.111 0.000 1.145 4 S HN 0.480 nan 8.310 nan 0.000 0.532 5 F N 2.602 122.602 119.950 0.083 0.000 2.484 5 F HA 0.532 5.060 4.527 0.002 0.000 0.360 5 F C 0.320 176.183 175.800 0.104 0.000 1.101 5 F CA 0.577 58.638 58.000 0.100 0.000 1.251 5 F CB 0.383 39.443 39.000 0.100 0.000 1.132 5 F HN 0.940 nan 8.300 nan 0.000 0.570 6 S N 6.552 121.745 115.700 -0.846 0.000 2.588 6 S HA 0.734 5.205 4.470 0.002 0.000 0.269 6 S C -1.470 172.763 174.600 -0.612 0.000 1.157 6 S CA -0.866 56.936 58.200 -0.664 0.000 0.824 6 S CB 1.892 64.904 63.200 -0.313 0.000 1.126 6 S HN 1.161 nan 8.310 nan 0.000 0.464 7 W N 0.975 121.976 121.300 -0.497 0.000 3.066 7 W HA 0.796 5.457 4.660 0.001 0.000 0.330 7 W C -2.310 174.104 176.519 -0.175 0.000 1.253 7 W CA -0.499 56.660 57.345 -0.311 0.000 1.187 7 W CB 0.649 29.955 29.460 -0.256 0.000 1.434 7 W HN 0.876 nan 8.180 nan 0.000 0.572 8 D N 0.466 120.862 120.400 -0.007 0.000 2.683 8 D HA 0.213 4.855 4.640 0.002 0.000 0.246 8 D C -1.168 175.220 176.300 0.146 0.000 1.238 8 D CA -0.423 53.459 54.000 -0.196 0.000 0.759 8 D CB 1.717 42.348 40.800 -0.282 0.000 1.349 8 D HN 0.312 nan 8.370 nan 0.000 0.426 9 N N 0.513 119.289 118.700 0.127 0.000 2.530 9 N HA 0.132 4.873 4.740 0.002 0.000 0.277 9 N C 0.936 176.462 175.510 0.026 0.000 1.168 9 N CA -0.166 52.957 53.050 0.122 0.000 0.979 9 N CB 1.148 39.707 38.487 0.119 0.000 1.141 9 N HN 0.458 nan 8.380 nan 0.000 0.459 10 c N -0.387 118.221 118.600 0.013 0.000 2.446 10 c HA -0.016 4.555 4.570 0.002 0.000 0.279 10 c C 0.998 175.077 174.090 -0.019 0.000 1.366 10 c CA 0.447 56.766 56.329 -0.017 0.000 1.763 10 c CB -0.717 41.780 42.510 -0.022 0.000 1.929 10 c HN 0.722 nan 8.230 nan 0.000 0.509 11 D N -0.312 120.084 120.400 -0.006 0.000 2.978 11 D HA 0.063 4.704 4.640 0.002 0.000 0.268 11 D C 1.114 177.416 176.300 0.003 0.000 1.252 11 D CA -0.036 53.959 54.000 -0.008 0.000 0.771 11 D CB 0.012 40.806 40.800 -0.010 0.000 1.361 11 D HN 0.577 nan 8.370 nan 0.000 0.558 12 E N -0.016 120.188 120.200 0.007 0.000 2.171 12 E HA -0.181 4.170 4.350 0.002 0.000 0.197 12 E C 1.580 178.189 176.600 0.014 0.000 0.997 12 E CA 1.398 57.810 56.400 0.020 0.000 0.810 12 E CB -0.159 29.552 29.700 0.019 0.000 0.738 12 E HN 0.323 nan 8.360 nan 0.000 0.467 13 G N 0.488 109.290 108.800 0.004 0.000 2.650 13 G HA2 -0.091 3.871 3.960 0.002 0.000 0.214 13 G HA3 -0.091 3.871 3.960 0.002 0.000 0.214 13 G C 1.386 176.289 174.900 0.006 0.000 1.136 13 G CA 0.360 45.462 45.100 0.004 0.000 0.789 13 G HN 0.152 nan 8.290 nan 0.000 0.536 14 K N -0.334 120.069 120.400 0.006 0.000 2.462 14 K HA 0.105 4.426 4.320 0.002 0.000 0.201 14 K C -0.497 176.109 176.600 0.010 0.000 1.268 14 K CA -0.304 55.987 56.287 0.006 0.000 0.933 14 K CB 0.674 33.175 32.500 0.002 0.000 1.162 14 K HN 0.079 nan 8.250 nan 0.000 0.527 15 D N 3.332 123.739 120.400 0.011 0.000 2.389 15 D HA 0.020 4.661 4.640 0.002 0.000 0.247 15 D C -1.494 174.818 176.300 0.020 0.000 1.128 15 D CA -1.373 52.635 54.000 0.013 0.000 0.884 15 D CB 1.124 41.930 40.800 0.010 0.000 1.194 15 D HN 0.010 nan 8.370 nan 0.000 0.441 16 P HA -0.029 nan 4.420 nan 0.000 0.222 16 P C -0.146 177.176 177.300 0.036 0.000 1.153 16 P CA 0.527 63.646 63.100 0.031 0.000 0.798 16 P CB 0.522 32.242 31.700 0.033 0.000 0.796 17 A N 0.874 123.711 122.820 0.028 0.000 2.271 17 A HA 0.586 4.907 4.320 0.002 0.000 0.317 17 A C -0.124 177.471 177.584 0.020 0.000 1.245 17 A CA -0.511 51.540 52.037 0.024 0.000 0.857 17 A CB 1.048 20.051 19.000 0.004 0.000 1.175 17 A HN 0.034 nan 8.150 nan 0.000 0.512 18 V N 0.405 120.337 119.914 0.030 0.000 3.114 18 V HA 0.672 4.793 4.120 0.002 0.000 0.308 18 V C -0.770 175.344 176.094 0.033 0.000 1.168 18 V CA -1.125 61.202 62.300 0.044 0.000 1.015 18 V CB 1.727 33.591 31.823 0.069 0.000 1.050 18 V HN 0.606 nan 8.190 nan 0.000 0.433 19 I N 3.131 123.727 120.570 0.043 0.000 2.365 19 I HA 0.544 4.715 4.170 0.002 0.000 0.291 19 I C 1.095 177.253 176.117 0.069 0.000 1.004 19 I CA -0.193 61.069 61.300 -0.064 0.000 1.311 19 I CB 1.682 39.503 38.000 -0.297 0.000 1.401 19 I HN 0.779 nan 8.210 nan 0.000 0.491 20 R N 3.279 123.794 120.500 0.027 0.000 2.156 20 R HA 0.129 4.470 4.340 0.002 0.000 0.207 20 R C 0.300 176.725 176.300 0.208 0.000 1.040 20 R CA 0.448 56.630 56.100 0.138 0.000 1.013 20 R CB -0.026 30.318 30.300 0.073 0.000 0.931 20 R HN 0.771 nan 8.270 nan 0.000 0.465 21 S N -0.488 115.211 115.700 -0.002 0.000 2.547 21 S HA 0.610 5.081 4.470 0.002 0.000 0.270 21 S C -1.344 173.075 174.600 -0.301 0.000 1.150 21 S CA -1.010 57.220 58.200 0.051 0.000 0.850 21 S CB 1.964 65.224 63.200 0.100 0.000 1.118 21 S HN 0.022 nan 8.310 nan 0.000 0.461 22 L N 1.460 122.505 121.223 -0.297 0.000 2.565 22 L HA 0.829 5.170 4.340 0.002 0.000 0.261 22 L C -0.894 175.978 176.870 0.004 0.000 0.932 22 L CA 0.266 54.873 54.840 -0.388 0.000 0.878 22 L CB 2.095 43.571 42.059 -0.971 0.000 1.333 22 L HN 1.215 nan 8.230 nan 0.000 0.409 23 T N 2.380 116.908 114.554 -0.042 0.000 2.900 23 T HA 0.808 5.159 4.350 0.002 0.000 0.295 23 T C -1.388 173.123 174.700 -0.314 0.000 1.044 23 T CA -0.660 61.411 62.100 -0.050 0.000 0.995 23 T CB 1.707 70.568 68.868 -0.012 0.000 1.072 23 T HN 0.744 nan 8.240 nan 0.000 0.473 24 L N 1.553 122.380 121.223 -0.661 0.000 2.541 24 L HA 0.612 4.953 4.340 0.002 0.000 0.266 24 L C -1.138 175.437 176.870 -0.492 0.000 0.966 24 L CA -0.213 54.228 54.840 -0.665 0.000 0.871 24 L CB 1.674 43.104 42.059 -1.047 0.000 1.232 24 L HN 0.939 nan 8.230 nan 0.000 0.408 25 E N 5.881 125.939 120.200 -0.237 0.000 2.312 25 E HA 0.610 4.961 4.350 0.002 0.000 0.267 25 E C -2.664 173.890 176.600 -0.076 0.000 0.894 25 E CA -1.957 54.366 56.400 -0.129 0.000 0.773 25 E CB 2.149 31.805 29.700 -0.074 0.000 1.241 25 E HN 0.366 nan 8.360 nan 0.000 0.432 26 P HA 0.118 nan 4.420 nan 0.000 0.277 26 P C -0.924 176.365 177.300 -0.019 0.000 1.271 26 P CA -0.193 62.893 63.100 -0.023 0.000 0.795 26 P CB 0.710 32.409 31.700 -0.002 0.000 1.101 27 D N 0.466 120.876 120.400 0.017 0.000 2.505 27 D HA 0.335 4.976 4.640 0.002 0.000 0.250 27 D C -2.038 174.303 176.300 0.068 0.000 1.164 27 D CA -2.061 51.975 54.000 0.060 0.000 0.870 27 D CB 0.380 41.243 40.800 0.104 0.000 1.160 27 D HN 0.193 nan 8.370 nan 0.000 0.549 28 P HA 0.340 nan 4.420 nan 0.000 0.274 28 P C 0.051 177.379 177.300 0.046 0.000 1.246 28 P CA -0.474 62.673 63.100 0.078 0.000 0.795 28 P CB 1.115 32.867 31.700 0.087 0.000 1.006 29 I N 0.601 121.195 120.570 0.040 0.000 2.471 29 I HA 0.063 4.234 4.170 0.002 0.000 0.286 29 I C 0.396 176.523 176.117 0.016 0.000 1.079 29 I CA -0.492 60.814 61.300 0.009 0.000 1.398 29 I CB 0.758 38.750 38.000 -0.013 0.000 1.403 29 I HN 0.011 nan 8.210 nan 0.000 0.530 30 V N 7.689 127.610 119.914 0.011 0.000 2.465 30 V HA 0.296 4.417 4.120 0.002 0.000 0.279 30 V C 0.094 176.192 176.094 0.007 0.000 1.045 30 V CA -0.509 61.801 62.300 0.015 0.000 0.938 30 V CB 1.583 33.416 31.823 0.017 0.000 0.986 30 V HN 0.410 nan 8.190 nan 0.000 0.467 31 V N 6.803 126.722 119.914 0.008 0.000 2.487 31 V HA 0.423 4.544 4.120 0.002 0.000 0.298 31 V C -2.429 173.669 176.094 0.006 0.000 1.028 31 V CA -1.923 60.376 62.300 -0.000 0.000 0.860 31 V CB 1.831 33.647 31.823 -0.013 0.000 0.991 31 V HN 0.719 nan 8.190 nan 0.000 0.427 32 P HA 0.668 nan 4.420 nan 0.000 0.274 32 P C 0.265 177.568 177.300 0.006 0.000 1.246 32 P CA 0.232 63.334 63.100 0.003 0.000 0.795 32 P CB 1.075 32.778 31.700 0.005 0.000 1.006 33 G N 0.157 108.960 108.800 0.006 0.000 2.343 33 G HA2 0.138 4.099 3.960 0.002 0.000 0.289 33 G HA3 0.138 4.099 3.960 0.002 0.000 0.289 33 G C -1.892 173.016 174.900 0.012 0.000 1.295 33 G CA -0.682 44.422 45.100 0.008 0.000 0.869 33 G HN 0.459 nan 8.290 nan 0.000 0.522 34 N N -0.713 117.995 118.700 0.014 0.000 2.362 34 N HA 0.730 5.471 4.740 0.002 0.000 0.299 34 N C -0.334 175.191 175.510 0.026 0.000 1.170 34 N CA -0.237 52.829 53.050 0.027 0.000 0.825 34 N CB 2.292 40.791 38.487 0.019 0.000 1.299 34 N HN 1.149 nan 8.380 nan 0.000 0.502 35 V N -2.215 117.731 119.914 0.054 0.000 2.769 35 V HA 0.696 4.817 4.120 0.002 0.000 0.312 35 V C -0.137 176.004 176.094 0.079 0.000 1.061 35 V CA -0.621 61.699 62.300 0.033 0.000 0.931 35 V CB 1.624 33.446 31.823 -0.002 0.000 1.010 35 V HN 0.559 nan 8.190 nan 0.000 0.433 36 T N 5.286 119.856 114.554 0.025 0.000 2.779 36 T HA 0.712 5.063 4.350 0.002 0.000 0.280 36 T C -0.648 174.059 174.700 0.013 0.000 0.987 36 T CA -0.129 61.997 62.100 0.043 0.000 0.966 36 T CB 1.104 69.972 68.868 -0.000 0.000 0.933 36 T HN 0.928 nan 8.240 nan 0.000 0.442 37 L N 3.323 124.601 121.223 0.092 0.000 2.381 37 L HA 0.862 5.204 4.340 0.002 0.000 0.268 37 L C -0.418 176.459 176.870 0.012 0.000 0.997 37 L CA -0.215 54.627 54.840 0.003 0.000 0.818 37 L CB 2.037 44.069 42.059 -0.045 0.000 1.310 37 L HN 0.688 nan 8.230 nan 0.000 0.416 38 S N 3.761 119.424 115.700 -0.062 0.000 2.569 38 S HA 0.916 5.388 4.470 0.002 0.000 0.280 38 S C -1.302 173.231 174.600 -0.112 0.000 1.111 38 S CA -0.485 57.669 58.200 -0.076 0.000 0.887 38 S CB 1.927 65.084 63.200 -0.072 0.000 1.095 38 S HN 1.198 nan 8.310 nan 0.000 0.476 39 V N 1.718 121.561 119.914 -0.118 0.000 3.023 39 V HA 0.718 4.839 4.120 0.002 0.000 0.294 39 V C -1.925 174.102 176.094 -0.110 0.000 1.324 39 V CA -0.397 61.812 62.300 -0.152 0.000 0.979 39 V CB 1.917 33.630 31.823 -0.183 0.000 1.093 39 V HN 1.070 nan 8.190 nan 0.000 0.434 40 V N 5.099 124.947 119.914 -0.110 0.000 2.638 40 V HA 0.985 5.106 4.120 0.002 0.000 0.306 40 V C 0.438 176.502 176.094 -0.050 0.000 1.052 40 V CA 0.345 62.615 62.300 -0.050 0.000 0.885 40 V CB 1.602 33.409 31.823 -0.026 0.000 0.999 40 V HN 1.261 nan 8.190 nan 0.000 0.424 41 G N 2.285 111.091 108.800 0.010 0.000 2.642 41 G HA2 0.822 4.784 3.960 0.002 0.000 0.293 41 G HA3 0.822 4.784 3.960 0.002 0.000 0.293 41 G C -0.918 174.044 174.900 0.104 0.000 1.341 41 G CA -0.248 44.864 45.100 0.021 0.000 0.916 41 G HN 1.007 nan 8.290 nan 0.000 0.474 42 S N -1.346 114.409 115.700 0.091 0.000 2.588 42 S HA 0.838 5.309 4.470 0.002 0.000 0.275 42 S C -0.987 173.679 174.600 0.110 0.000 1.130 42 S CA -0.664 57.607 58.200 0.118 0.000 0.855 42 S CB 2.230 65.467 63.200 0.061 0.000 1.116 42 S HN 1.137 nan 8.310 nan 0.000 0.472 43 T N 0.307 114.945 114.554 0.139 0.000 2.971 43 T HA 0.524 4.875 4.350 0.002 0.000 0.304 43 T C 0.648 175.408 174.700 0.100 0.000 1.038 43 T CA -0.004 62.163 62.100 0.111 0.000 1.007 43 T CB 1.350 70.292 68.868 0.124 0.000 1.055 43 T HN 1.097 nan 8.240 nan 0.000 0.451 44 S N 2.744 118.487 115.700 0.071 0.000 2.593 44 S HA 0.316 4.787 4.470 0.002 0.000 0.217 44 S C 0.675 175.312 174.600 0.061 0.000 0.966 44 S CA 0.260 58.495 58.200 0.058 0.000 0.914 44 S CB -0.563 62.663 63.200 0.042 0.000 0.776 44 S HN 1.018 nan 8.310 nan 0.000 0.523 45 V N -3.064 116.894 119.914 0.074 0.000 2.962 45 V HA 0.740 4.861 4.120 0.002 0.000 0.313 45 V C -3.465 172.688 176.094 0.099 0.000 1.099 45 V CA -3.112 59.231 62.300 0.073 0.000 0.971 45 V CB 1.517 33.375 31.823 0.058 0.000 1.028 45 V HN -0.140 nan 8.190 nan 0.000 0.430 46 P HA 0.435 nan 4.420 nan 0.000 0.271 46 P C -0.932 176.444 177.300 0.127 0.000 1.218 46 P CA -0.058 63.114 63.100 0.121 0.000 0.780 46 P CB 0.443 32.197 31.700 0.091 0.000 0.901 47 L N 2.438 123.769 121.223 0.179 0.000 2.276 47 L HA 0.523 4.864 4.340 0.002 0.000 0.286 47 L C 0.428 177.418 176.870 0.201 0.000 1.024 47 L CA -0.152 54.807 54.840 0.197 0.000 0.826 47 L CB 0.969 43.175 42.059 0.246 0.000 1.211 47 L HN 0.463 nan 8.230 nan 0.000 0.422 48 S N 0.424 116.207 115.700 0.139 0.000 2.685 48 S HA 0.603 5.074 4.470 0.002 0.000 0.282 48 S C -0.305 174.360 174.600 0.108 0.000 1.159 48 S CA -0.855 57.405 58.200 0.101 0.000 0.833 48 S CB 1.649 64.885 63.200 0.060 0.000 1.151 48 S HN 0.532 nan 8.310 nan 0.000 0.485 49 S N 1.354 117.112 115.700 0.097 0.000 2.568 49 S HA 0.403 4.874 4.470 0.002 0.000 0.282 49 S C -2.337 172.325 174.600 0.103 0.000 1.338 49 S CA -0.619 57.653 58.200 0.121 0.000 1.045 49 S CB -0.673 62.602 63.200 0.125 0.000 0.873 49 S HN 0.746 nan 8.310 nan 0.000 0.516 50 P HA 0.382 nan 4.420 nan 0.000 0.287 50 P C -1.341 175.999 177.300 0.067 0.000 1.281 50 P CA -0.625 62.544 63.100 0.114 0.000 0.781 50 P CB 0.880 32.617 31.700 0.062 0.000 0.903 51 L N 3.516 124.805 121.223 0.110 0.000 2.298 51 L HA 0.455 4.796 4.340 0.002 0.000 0.284 51 L C 0.089 177.034 176.870 0.125 0.000 1.013 51 L CA -0.518 54.401 54.840 0.132 0.000 0.824 51 L CB 1.051 43.250 42.059 0.232 0.000 1.221 51 L HN 0.300 nan 8.230 nan 0.000 0.418 52 K N 3.898 124.326 120.400 0.048 0.000 2.185 52 K HA 0.693 5.014 4.320 0.002 0.000 0.269 52 K C -1.598 175.008 176.600 0.011 0.000 0.987 52 K CA -0.630 55.675 56.287 0.029 0.000 0.865 52 K CB 1.439 33.920 32.500 -0.031 0.000 1.090 52 K HN 0.462 nan 8.250 nan 0.000 0.450 53 V N 4.389 124.321 119.914 0.029 0.000 2.444 53 V HA 0.269 4.391 4.120 0.002 0.000 0.294 53 V C -1.026 175.026 176.094 -0.071 0.000 1.022 53 V CA -0.832 61.430 62.300 -0.063 0.000 0.850 53 V CB 1.724 33.441 31.823 -0.175 0.000 0.992 53 V HN 0.835 nan 8.190 nan 0.000 0.426 54 D N 5.607 125.947 120.400 -0.099 0.000 2.408 54 D HA 0.588 5.229 4.640 0.002 0.000 0.243 54 D C -0.743 175.487 176.300 -0.116 0.000 1.075 54 D CA -0.148 53.779 54.000 -0.121 0.000 0.832 54 D CB 2.559 43.306 40.800 -0.090 0.000 1.162 54 D HN 0.299 nan 8.370 nan 0.000 0.515 55 L N 1.167 122.305 121.223 -0.141 0.000 2.346 55 L HA 0.600 4.941 4.340 0.002 0.000 0.274 55 L C -0.373 176.448 176.870 -0.082 0.000 1.007 55 L CA -1.111 53.670 54.840 -0.099 0.000 0.818 55 L CB 2.395 44.401 42.059 -0.088 0.000 1.284 55 L HN -0.039 nan 8.230 nan 0.000 0.424 56 V N 3.802 123.684 119.914 -0.053 0.000 2.409 56 V HA 0.377 4.498 4.120 0.002 0.000 0.290 56 V C -0.655 175.436 176.094 -0.005 0.000 1.017 56 V CA -0.409 61.870 62.300 -0.034 0.000 0.841 56 V CB 1.956 33.756 31.823 -0.039 0.000 1.003 56 V HN 0.463 nan 8.190 nan 0.000 0.426 57 L N 5.508 126.745 121.223 0.024 0.000 2.296 57 L HA 0.720 5.061 4.340 0.002 0.000 0.286 57 L C -0.253 176.692 176.870 0.125 0.000 1.023 57 L CA 0.426 55.313 54.840 0.078 0.000 0.812 57 L CB 1.480 43.588 42.059 0.081 0.000 1.223 57 L HN 0.690 nan 8.230 nan 0.000 0.421 58 E N 3.895 124.210 120.200 0.191 0.000 2.312 58 E HA 0.489 4.840 4.350 0.002 0.000 0.267 58 E C -1.476 175.350 176.600 0.377 0.000 0.894 58 E CA -1.012 55.548 56.400 0.266 0.000 0.773 58 E CB 2.438 32.309 29.700 0.286 0.000 1.241 58 E HN 0.442 nan 8.360 nan 0.000 0.432 59 K N 1.794 122.317 120.400 0.205 0.000 2.324 59 K HA 0.222 4.543 4.320 0.002 0.000 0.253 59 K C -1.075 175.313 176.600 -0.352 0.000 0.932 59 K CA -0.552 55.619 56.287 -0.194 0.000 0.799 59 K CB 1.767 34.044 32.500 -0.372 0.000 1.154 59 K HN 0.534 nan 8.250 nan 0.000 0.425 60 E N 3.101 122.796 120.200 -0.843 0.000 2.259 60 E HA 0.197 4.548 4.350 0.002 0.000 0.281 60 E C -1.367 174.869 176.600 -0.605 0.000 1.037 60 E CA -0.557 55.142 56.400 -1.168 0.000 0.854 60 E CB 1.030 29.791 29.700 -1.565 0.000 1.051 60 E HN 0.254 nan 8.360 nan 0.000 0.409 61 V N 4.019 123.669 119.914 -0.440 0.000 2.482 61 V HA 0.399 4.520 4.120 0.002 0.000 0.295 61 V C 0.077 176.051 176.094 -0.200 0.000 1.026 61 V CA -0.167 61.985 62.300 -0.246 0.000 0.856 61 V CB 1.156 32.890 31.823 -0.148 0.000 1.001 61 V HN 0.945 nan 8.190 nan 0.000 0.424 62 A N 4.069 126.794 122.820 -0.158 0.000 2.640 62 A HA 0.030 4.352 4.320 0.002 0.000 0.300 62 A C 1.811 179.314 177.584 -0.135 0.000 1.499 62 A CA 1.469 53.437 52.037 -0.115 0.000 0.759 62 A CB -1.472 17.485 19.000 -0.070 0.000 1.048 62 A HN 2.664 nan 8.150 nan 0.000 0.450 63 G N -2.830 105.848 108.800 -0.202 0.000 2.184 63 G HA2 -0.236 3.725 3.960 0.002 0.000 0.264 63 G HA3 -0.236 3.725 3.960 0.002 0.000 0.264 63 G C 0.109 174.881 174.900 -0.215 0.000 0.975 63 G CA 0.688 45.673 45.100 -0.192 0.000 0.642 63 G HN 1.545 nan 8.290 nan 0.000 0.536 64 L N -0.801 120.279 121.223 -0.237 0.000 2.317 64 L HA 0.633 4.974 4.340 0.002 0.000 0.281 64 L C -0.072 176.644 176.870 -0.257 0.000 1.024 64 L CA -1.131 53.617 54.840 -0.154 0.000 0.810 64 L CB 1.098 43.112 42.059 -0.074 0.000 1.240 64 L HN 0.120 nan 8.230 nan 0.000 0.427 65 W N 5.180 126.460 121.300 -0.033 0.000 2.311 65 W HA 0.505 5.166 4.660 0.002 0.000 0.317 65 W C 0.085 176.585 176.519 -0.031 0.000 1.065 65 W CA -0.392 56.929 57.345 -0.040 0.000 1.364 65 W CB 1.026 30.468 29.460 -0.031 0.000 1.233 65 W HN 0.299 nan 8.180 nan 0.000 0.409 66 I N 1.540 122.194 120.570 0.141 0.000 2.412 66 I HA 0.485 4.656 4.170 0.002 0.000 0.296 66 I C -0.073 176.110 176.117 0.110 0.000 0.987 66 I CA -1.134 60.222 61.300 0.093 0.000 1.180 66 I CB 1.378 39.395 38.000 0.028 0.000 1.340 66 I HN 0.215 nan 8.210 nan 0.000 0.455 67 K N 6.970 127.422 120.400 0.086 0.000 2.368 67 K HA 0.390 4.711 4.320 0.002 0.000 0.282 67 K C -0.866 175.770 176.600 0.059 0.000 1.035 67 K CA -0.325 56.005 56.287 0.071 0.000 0.973 67 K CB 0.642 33.167 32.500 0.042 0.000 0.957 67 K HN 0.713 nan 8.250 nan 0.000 0.474 68 I N 8.177 128.788 120.570 0.069 0.000 2.315 68 I HA 0.227 4.398 4.170 0.002 0.000 0.291 68 I C -1.759 174.377 176.117 0.031 0.000 1.006 68 I CA -2.479 58.857 61.300 0.060 0.000 1.265 68 I CB 1.315 39.372 38.000 0.095 0.000 1.387 68 I HN 0.596 nan 8.210 nan 0.000 0.475 69 P HA -0.043 nan 4.420 nan 0.000 0.272 69 P C -0.471 176.823 177.300 -0.009 0.000 1.240 69 P CA -0.435 62.663 63.100 -0.003 0.000 0.791 69 P CB 0.956 32.655 31.700 -0.003 0.000 0.978 70 c N 2.138 120.717 118.600 -0.035 0.000 2.514 70 c HA 0.486 5.057 4.570 0.002 0.000 0.392 70 c C -0.128 173.945 174.090 -0.027 0.000 1.294 70 c CA 0.629 56.930 56.329 -0.046 0.000 1.957 70 c CB -1.386 41.057 42.510 -0.112 0.000 2.541 70 c HN 0.597 nan 8.230 nan 0.000 0.569 71 T N 4.635 119.190 114.554 0.001 0.000 3.143 71 T HA 0.268 4.619 4.350 0.002 0.000 0.312 71 T C -0.576 174.155 174.700 0.051 0.000 0.986 71 T CA -0.187 61.921 62.100 0.013 0.000 1.024 71 T CB 1.048 69.929 68.868 0.021 0.000 1.030 71 T HN 0.836 nan 8.240 nan 0.000 0.448 72 D N 1.889 122.315 120.400 0.042 0.000 2.735 72 D HA -0.257 4.384 4.640 0.002 0.000 0.235 72 D C 0.049 176.546 176.300 0.329 0.000 1.175 72 D CA 1.259 55.344 54.000 0.142 0.000 0.683 72 D CB -1.324 39.573 40.800 0.160 0.000 1.008 72 D HN 0.886 nan 8.370 nan 0.000 0.416 73 Y N -3.547 116.856 120.300 0.172 0.000 4.929 73 Y HA -0.320 4.231 4.550 0.002 0.000 0.253 73 Y C 0.897 176.920 175.900 0.205 0.000 0.946 73 Y CA 1.072 59.338 58.100 0.277 0.000 1.905 73 Y CB -1.640 36.943 38.460 0.206 0.000 1.400 73 Y HN 0.381 nan 8.280 nan 0.000 0.531 74 I N 0.002 120.705 120.570 0.221 0.000 2.474 74 I HA 0.652 4.823 4.170 0.002 0.000 0.294 74 I C 0.848 177.006 176.117 0.068 0.000 1.005 74 I CA 0.174 61.553 61.300 0.132 0.000 1.113 74 I CB 1.720 39.776 38.000 0.095 0.000 1.289 74 I HN 0.267 nan 8.210 nan 0.000 0.436 75 G N 3.540 112.369 108.800 0.048 0.000 2.384 75 G HA2 -0.164 3.797 3.960 0.002 0.000 0.204 75 G HA3 -0.164 3.797 3.960 0.002 0.000 0.204 75 G C -0.464 174.429 174.900 -0.012 0.000 1.237 75 G CA -0.735 44.379 45.100 0.024 0.000 1.060 75 G HN 0.471 nan 8.290 nan 0.000 0.514 76 S N 0.596 116.277 115.700 -0.030 0.000 4.183 76 S HA 0.383 4.854 4.470 0.002 0.000 0.195 76 S C 0.555 175.070 174.600 -0.142 0.000 1.421 76 S CA 0.105 58.265 58.200 -0.066 0.000 0.920 76 S CB -1.006 62.169 63.200 -0.042 0.000 1.525 76 S HN 0.781 nan 8.310 nan 0.000 0.447 77 c N 1.914 120.379 118.600 -0.224 0.000 2.539 77 c HA 0.506 5.077 4.570 0.002 0.000 0.392 77 c C 1.135 174.880 174.090 -0.575 0.000 1.269 77 c CA -0.695 55.363 56.329 -0.452 0.000 2.250 77 c CB 0.407 42.501 42.510 -0.694 0.000 2.584 77 c HN 0.440 nan 8.230 nan 0.000 0.589 78 T N 2.993 117.214 114.554 -0.555 0.000 2.809 78 T HA 0.446 4.797 4.350 0.002 0.000 0.296 78 T C -0.833 173.622 174.700 -0.407 0.000 1.015 78 T CA -0.016 61.845 62.100 -0.399 0.000 0.954 78 T CB 0.053 68.804 68.868 -0.195 0.000 0.950 78 T HN 0.351 nan 8.240 nan 0.000 0.450 79 F N 2.497 122.471 119.950 0.041 0.000 2.334 79 F HA 0.353 4.881 4.527 0.002 0.000 0.367 79 F C 1.552 177.403 175.800 0.086 0.000 1.115 79 F CA -1.305 56.764 58.000 0.115 0.000 1.116 79 F CB 0.804 39.975 39.000 0.284 0.000 1.230 79 F HN 0.612 nan 8.300 nan 0.000 0.484 80 E N 1.491 121.808 120.200 0.196 0.000 2.110 80 E HA -0.129 4.222 4.350 0.002 0.000 0.193 80 E C 0.060 176.560 176.600 -0.167 0.000 0.988 80 E CA 1.082 57.493 56.400 0.017 0.000 0.804 80 E CB 0.021 29.750 29.700 0.048 0.000 0.745 80 E HN 0.515 nan 8.360 nan 0.000 0.458 81 H N -0.861 118.329 119.070 0.201 0.000 2.448 81 H HA 0.064 4.621 4.556 0.002 0.000 0.237 81 H C -0.116 175.336 175.328 0.207 0.000 1.391 81 H CA -0.366 55.786 56.048 0.173 0.000 1.477 81 H CB 0.270 30.095 29.762 0.105 0.000 1.520 81 H HN 0.086 nan 8.280 nan 0.000 0.502 82 F N 1.191 121.244 119.950 0.172 0.000 2.202 82 F HA -0.220 4.309 4.527 0.002 0.000 0.301 82 F C 1.890 177.757 175.800 0.113 0.000 1.082 82 F CA 1.111 59.186 58.000 0.126 0.000 1.313 82 F CB -0.100 38.973 39.000 0.121 0.000 1.024 82 F HN 0.396 nan 8.300 nan 0.000 0.495 83 c N -0.260 118.412 118.600 0.119 0.000 2.425 83 c HA -0.168 4.403 4.570 0.002 0.000 0.277 83 c C 2.529 176.602 174.090 -0.029 0.000 1.280 83 c CA 1.392 57.739 56.329 0.031 0.000 1.744 83 c CB -1.188 41.381 42.510 0.098 0.000 1.989 83 c HN 0.516 nan 8.230 nan 0.000 0.491 84 D N 0.486 120.903 120.400 0.029 0.000 2.149 84 D HA -0.091 4.550 4.640 0.002 0.000 0.201 84 D C 2.043 178.316 176.300 -0.044 0.000 0.972 84 D CA 0.801 54.805 54.000 0.006 0.000 0.835 84 D CB 0.026 40.847 40.800 0.035 0.000 0.966 84 D HN 0.201 nan 8.370 nan 0.000 0.476 85 V N 0.533 120.389 119.914 -0.097 0.000 2.287 85 V HA -0.242 3.879 4.120 0.002 0.000 0.248 85 V C 2.607 178.535 176.094 -0.277 0.000 1.053 85 V CA 1.316 63.509 62.300 -0.178 0.000 1.027 85 V CB -0.495 31.147 31.823 -0.303 0.000 0.646 85 V HN 0.313 nan 8.190 nan 0.000 0.447 86 L N -0.280 120.693 121.223 -0.418 0.000 2.046 86 L HA -0.197 4.144 4.340 0.002 0.000 0.208 86 L C 2.370 179.214 176.870 -0.043 0.000 1.077 86 L CA 1.644 56.296 54.840 -0.313 0.000 0.747 86 L CB -0.797 41.067 42.059 -0.325 0.000 0.896 86 L HN 0.332 nan 8.230 nan 0.000 0.432 87 D N -0.343 120.075 120.400 0.030 0.000 2.178 87 D HA -0.168 4.473 4.640 0.002 0.000 0.201 87 D C 2.230 178.536 176.300 0.009 0.000 0.980 87 D CA 1.348 55.381 54.000 0.055 0.000 0.842 87 D CB -0.002 40.784 40.800 -0.024 0.000 0.948 87 D HN 0.366 nan 8.370 nan 0.000 0.472 88 M N -0.635 118.953 119.600 -0.021 0.000 2.501 88 M HA 0.099 4.580 4.480 0.002 0.000 0.261 88 M C 1.762 178.041 176.300 -0.033 0.000 1.129 88 M CA 0.348 55.637 55.300 -0.018 0.000 1.126 88 M CB 0.528 33.128 32.600 -0.000 0.000 1.359 88 M HN -0.040 nan 8.290 nan 0.000 0.471 89 L N -0.405 120.775 121.223 -0.073 0.000 2.463 89 L HA 0.239 4.580 4.340 0.002 0.000 0.219 89 L C 0.405 177.227 176.870 -0.080 0.000 1.088 89 L CA 0.300 55.070 54.840 -0.118 0.000 0.849 89 L CB 0.567 42.494 42.059 -0.220 0.000 1.012 89 L HN 0.153 nan 8.230 nan 0.000 0.468 90 I N 0.487 121.041 120.570 -0.026 0.000 2.448 90 I HA 0.287 4.458 4.170 0.002 0.000 0.281 90 I C -2.382 173.812 176.117 0.127 0.000 1.027 90 I CA -2.027 59.288 61.300 0.026 0.000 1.111 90 I CB 1.656 39.628 38.000 -0.047 0.000 1.236 90 I HN -0.264 nan 8.210 nan 0.000 0.452 91 P HA -0.039 nan 4.420 nan 0.000 0.261 91 P C -0.356 176.958 177.300 0.022 0.000 1.165 91 P CA 0.484 63.599 63.100 0.024 0.000 0.759 91 P CB 0.326 32.030 31.700 0.007 0.000 0.772 92 T N 2.059 116.555 114.554 -0.097 0.000 2.909 92 T HA 0.474 4.825 4.350 0.002 0.000 0.289 92 T C 1.128 175.747 174.700 -0.136 0.000 1.005 92 T CA 0.528 62.471 62.100 -0.262 0.000 1.084 92 T CB 0.846 69.488 68.868 -0.378 0.000 0.975 92 T HN 0.747 nan 8.240 nan 0.000 0.509 93 G N 1.464 110.190 108.800 -0.122 0.000 2.149 93 G HA2 -0.183 3.778 3.960 0.002 0.000 0.235 93 G HA3 -0.183 3.778 3.960 0.002 0.000 0.235 93 G C -0.217 174.667 174.900 -0.028 0.000 1.018 93 G CA 0.319 45.379 45.100 -0.066 0.000 0.728 93 G HN 0.872 nan 8.290 nan 0.000 0.508 94 E N -0.211 119.988 120.200 -0.002 0.000 2.366 94 E HA 0.563 4.914 4.350 0.002 0.000 0.278 94 E C -2.515 174.109 176.600 0.040 0.000 0.923 94 E CA -2.075 54.334 56.400 0.015 0.000 0.761 94 E CB 1.759 31.468 29.700 0.015 0.000 1.231 94 E HN 0.039 nan 8.360 nan 0.000 0.443 95 P HA -0.009 nan 4.420 nan 0.000 0.266 95 P C -0.663 176.661 177.300 0.041 0.000 1.193 95 P CA -0.248 62.871 63.100 0.032 0.000 0.770 95 P CB 0.356 32.064 31.700 0.013 0.000 0.836 96 c N 4.384 123.010 118.600 0.044 0.000 2.689 96 c HA 0.217 4.788 4.570 0.002 0.000 0.409 96 c C -1.476 172.625 174.090 0.019 0.000 1.293 96 c CA -0.637 55.709 56.329 0.028 0.000 2.136 96 c CB -0.649 41.880 42.510 0.032 0.000 2.719 96 c HN 0.564 nan 8.230 nan 0.000 0.644 97 P HA 0.118 nan 4.420 nan 0.000 0.274 97 P C -0.393 176.923 177.300 0.027 0.000 1.231 97 P CA 0.070 63.178 63.100 0.013 0.000 0.790 97 P CB 0.482 32.189 31.700 0.011 0.000 0.951 98 E N 2.643 122.849 120.200 0.009 0.000 2.404 98 E HA 0.055 4.407 4.350 0.002 0.000 0.261 98 E C -1.286 175.330 176.600 0.028 0.000 1.074 98 E CA -1.167 55.235 56.400 0.002 0.000 0.917 98 E CB 0.065 29.741 29.700 -0.040 0.000 0.965 98 E HN 0.433 nan 8.360 nan 0.000 0.433 99 P HA 0.100 nan 4.420 nan 0.000 0.257 99 P C 1.016 178.423 177.300 0.179 0.000 1.325 99 P CA 0.236 63.393 63.100 0.095 0.000 0.850 99 P CB 0.274 32.066 31.700 0.154 0.000 1.324 100 L N -0.149 121.160 121.223 0.143 0.000 2.046 100 L HA -0.097 4.244 4.340 0.002 0.000 0.208 100 L C 2.974 179.907 176.870 0.106 0.000 1.077 100 L CA 1.350 56.279 54.840 0.148 0.000 0.747 100 L CB -0.813 41.310 42.059 0.107 0.000 0.896 100 L HN 0.012 nan 8.230 nan 0.000 0.432 101 R N 0.048 120.575 120.500 0.046 0.000 2.073 101 R HA -0.159 4.182 4.340 0.002 0.000 0.234 101 R C 2.255 178.532 176.300 -0.038 0.000 1.134 101 R CA 2.050 58.157 56.100 0.012 0.000 0.952 101 R CB -0.315 29.980 30.300 -0.007 0.000 0.850 101 R HN 0.201 nan 8.270 nan 0.000 0.433 102 T N -0.108 114.373 114.554 -0.120 0.000 2.720 102 T HA -0.156 4.195 4.350 0.002 0.000 0.268 102 T C 0.718 175.191 174.700 -0.379 0.000 1.037 102 T CA 1.445 63.353 62.100 -0.320 0.000 1.144 102 T CB -0.217 68.325 68.868 -0.543 0.000 0.864 102 T HN 0.343 nan 8.240 nan 0.000 0.444 103 Y N 0.432 120.747 120.300 0.024 0.000 2.493 103 Y HA 0.413 4.964 4.550 0.002 0.000 0.275 103 Y C 1.677 177.607 175.900 0.051 0.000 1.183 103 Y CA -0.618 57.503 58.100 0.035 0.000 1.258 103 Y CB -0.327 38.156 38.460 0.039 0.000 1.108 103 Y HN 0.276 nan 8.280 nan 0.000 0.521 104 G N 1.067 109.949 108.800 0.137 0.000 2.249 104 G HA2 -0.295 3.666 3.960 0.002 0.000 0.273 104 G HA3 -0.295 3.666 3.960 0.002 0.000 0.273 104 G C -0.209 174.795 174.900 0.172 0.000 1.036 104 G CA 0.017 45.191 45.100 0.123 0.000 0.824 104 G HN 0.324 nan 8.290 nan 0.000 0.504 105 L N 1.259 122.598 121.223 0.192 0.000 2.307 105 L HA 0.489 4.830 4.340 0.002 0.000 0.282 105 L C -1.162 175.818 176.870 0.184 0.000 1.051 105 L CA -2.236 52.739 54.840 0.225 0.000 0.804 105 L CB 1.429 43.608 42.059 0.200 0.000 1.197 105 L HN 0.021 nan 8.230 nan 0.000 0.431 106 P HA 0.092 nan 4.420 nan 0.000 0.274 106 P C -0.209 177.214 177.300 0.205 0.000 1.246 106 P CA -0.498 62.719 63.100 0.195 0.000 0.795 106 P CB 1.347 33.184 31.700 0.227 0.000 1.006 107 c N -2.151 116.495 118.600 0.077 0.000 3.626 107 c HA 0.487 5.058 4.570 0.002 0.000 0.276 107 c C 0.104 173.947 174.090 -0.412 0.000 1.694 107 c CA -0.484 55.798 56.329 -0.078 0.000 1.785 107 c CB -1.473 40.907 42.510 -0.217 0.000 3.152 107 c HN 0.511 nan 8.230 nan 0.000 0.571 108 H N -0.717 118.293 119.070 -0.100 0.000 2.961 108 H HA 0.430 4.987 4.556 0.002 0.000 0.371 108 H C -0.586 174.266 175.328 -0.793 0.000 1.190 108 H CA -0.320 55.565 56.048 -0.273 0.000 1.138 108 H CB 1.461 31.107 29.762 -0.194 0.000 1.816 108 H HN 0.222 nan 8.280 nan 0.000 0.551 109 c N 3.330 121.634 118.600 -0.494 0.000 2.656 109 c HA 0.230 4.802 4.570 0.002 0.000 0.391 109 c C -1.333 172.548 174.090 -0.348 0.000 1.300 109 c CA -0.609 55.357 56.329 -0.606 0.000 2.302 109 c CB -0.203 42.213 42.510 -0.155 0.000 2.655 109 c HN 0.556 nan 8.230 nan 0.000 0.656 110 P HA 0.380 nan 4.420 nan 0.000 0.284 110 P C -1.414 175.656 177.300 -0.384 0.000 1.258 110 P CA -0.284 62.667 63.100 -0.248 0.000 0.824 110 P CB 0.556 32.215 31.700 -0.069 0.000 1.038 111 F N 1.267 121.237 119.950 0.034 0.000 2.334 111 F HA 0.273 4.801 4.527 0.002 0.000 0.367 111 F C 1.498 177.356 175.800 0.097 0.000 1.115 111 F CA -0.630 57.377 58.000 0.012 0.000 1.116 111 F CB 0.947 39.883 39.000 -0.105 0.000 1.230 111 F HN 0.215 nan 8.300 nan 0.000 0.484 112 K N 1.410 121.981 120.400 0.284 0.000 2.276 112 K HA 0.266 4.587 4.320 0.002 0.000 0.259 112 K C -0.430 176.346 176.600 0.293 0.000 1.001 112 K CA -0.756 55.673 56.287 0.236 0.000 0.927 112 K CB 0.584 33.185 32.500 0.168 0.000 0.969 112 K HN 0.371 nan 8.250 nan 0.000 0.490 113 E N 0.107 120.416 120.200 0.182 0.000 2.442 113 E HA 0.324 4.675 4.350 0.002 0.000 0.262 113 E C 0.424 177.090 176.600 0.110 0.000 1.004 113 E CA 0.914 57.404 56.400 0.150 0.000 0.928 113 E CB 0.632 30.385 29.700 0.088 0.000 0.937 113 E HN 0.871 nan 8.360 nan 0.000 0.446 114 G N 1.000 109.846 108.800 0.076 0.000 2.356 114 G HA2 0.252 4.213 3.960 0.002 0.000 0.288 114 G HA3 0.252 4.213 3.960 0.002 0.000 0.288 114 G C -1.047 173.752 174.900 -0.168 0.000 1.302 114 G CA -0.764 44.279 45.100 -0.096 0.000 0.887 114 G HN 0.490 nan 8.290 nan 0.000 0.521 115 T N 0.355 114.708 114.554 -0.336 0.000 2.855 115 T HA 0.680 5.031 4.350 0.002 0.000 0.281 115 T C -1.446 172.951 174.700 -0.506 0.000 1.007 115 T CA -0.024 61.928 62.100 -0.245 0.000 1.009 115 T CB 1.212 70.013 68.868 -0.113 0.000 0.983 115 T HN 0.415 nan 8.240 nan 0.000 0.455 116 Y N 0.843 121.144 120.300 0.002 0.000 2.361 116 Y HA 0.532 5.083 4.550 0.002 0.000 0.337 116 Y C 0.309 176.195 175.900 -0.024 0.000 0.965 116 Y CA -0.831 57.270 58.100 0.002 0.000 1.091 116 Y CB 1.917 40.374 38.460 -0.005 0.000 1.182 116 Y HN 0.524 nan 8.280 nan 0.000 0.450 117 S N 3.930 119.679 115.700 0.083 0.000 2.532 117 S HA 0.575 5.046 4.470 0.002 0.000 0.299 117 S C -1.564 173.007 174.600 -0.048 0.000 1.105 117 S CA -0.628 57.574 58.200 0.004 0.000 1.018 117 S CB 1.559 64.744 63.200 -0.026 0.000 1.021 117 S HN 0.519 nan 8.310 nan 0.000 0.483 118 L N 4.996 126.153 121.223 -0.110 0.000 2.345 118 L HA 0.594 4.935 4.340 0.002 0.000 0.274 118 L C -2.918 173.766 176.870 -0.310 0.000 0.999 118 L CA -1.817 52.886 54.840 -0.229 0.000 0.849 118 L CB 0.942 42.945 42.059 -0.093 0.000 1.220 118 L HN 0.302 nan 8.230 nan 0.000 0.422 119 P HA 0.091 nan 4.420 nan 0.000 0.271 119 P C -0.956 176.187 177.300 -0.261 0.000 1.233 119 P CA -0.286 62.591 63.100 -0.372 0.000 0.789 119 P CB 0.392 31.823 31.700 -0.447 0.000 0.951 120 K N 1.079 121.404 120.400 -0.125 0.000 2.477 120 K HA 0.103 4.424 4.320 0.002 0.000 0.275 120 K C -0.137 176.442 176.600 -0.035 0.000 1.054 120 K CA 0.960 57.214 56.287 -0.055 0.000 1.135 120 K CB -0.371 32.110 32.500 -0.031 0.000 0.854 120 K HN 0.400 nan 8.250 nan 0.000 0.484 121 S N 2.398 118.105 115.700 0.011 0.000 2.549 121 S HA 0.200 4.671 4.470 0.002 0.000 0.280 121 S C -0.955 173.589 174.600 -0.092 0.000 1.109 121 S CA -0.898 57.274 58.200 -0.047 0.000 0.905 121 S CB 2.053 65.214 63.200 -0.065 0.000 1.081 121 S HN 0.514 nan 8.310 nan 0.000 0.477 122 E N 0.933 120.990 120.200 -0.238 0.000 2.249 122 E HA 0.600 4.951 4.350 0.002 0.000 0.280 122 E C -1.584 174.752 176.600 -0.441 0.000 1.016 122 E CA -0.083 56.206 56.400 -0.185 0.000 0.830 122 E CB 0.528 30.156 29.700 -0.120 0.000 1.081 122 E HN 0.401 nan 8.360 nan 0.000 0.395 123 F N 1.945 121.879 119.950 -0.027 0.000 2.565 123 F HA 0.361 4.889 4.527 0.002 0.000 0.313 123 F C -0.589 175.194 175.800 -0.028 0.000 1.091 123 F CA -1.110 56.873 58.000 -0.027 0.000 0.915 123 F CB 1.476 40.456 39.000 -0.035 0.000 1.208 123 F HN 0.105 nan 8.300 nan 0.000 0.453 124 V N 3.950 123.947 119.914 0.140 0.000 2.432 124 V HA 0.193 4.314 4.120 0.002 0.000 0.271 124 V C -0.012 176.126 176.094 0.072 0.000 1.046 124 V CA -0.712 61.632 62.300 0.073 0.000 0.945 124 V CB 1.078 32.923 31.823 0.038 0.000 0.992 124 V HN 0.510 nan 8.190 nan 0.000 0.471 125 V N 8.531 128.471 119.914 0.043 0.000 2.585 125 V HA 0.113 4.234 4.120 0.002 0.000 0.296 125 V C -1.819 174.279 176.094 0.007 0.000 1.035 125 V CA -1.089 61.221 62.300 0.015 0.000 1.084 125 V CB 0.668 32.487 31.823 -0.005 0.000 0.953 125 V HN 0.808 nan 8.190 nan 0.000 0.483 126 P HA 0.022 nan 4.420 nan 0.000 0.265 126 P C -0.373 176.922 177.300 -0.008 0.000 1.193 126 P CA -0.122 62.977 63.100 -0.002 0.000 0.765 126 P CB 0.255 31.952 31.700 -0.006 0.000 0.823 127 D N 3.430 123.828 120.400 -0.003 0.000 2.367 127 D HA -0.013 4.629 4.640 0.002 0.000 0.255 127 D C 1.107 177.402 176.300 -0.009 0.000 1.300 127 D CA 0.199 54.196 54.000 -0.006 0.000 0.959 127 D CB 0.049 40.849 40.800 -0.001 0.000 1.064 127 D HN 0.270 nan 8.370 nan 0.000 0.509 128 L N 2.685 123.897 121.223 -0.019 0.000 2.447 128 L HA -0.117 4.224 4.340 0.002 0.000 0.225 128 L C 0.880 177.737 176.870 -0.022 0.000 1.148 128 L CA 0.494 55.320 54.840 -0.024 0.000 0.808 128 L CB -0.552 41.483 42.059 -0.040 0.000 0.928 128 L HN 0.397 nan 8.230 nan 0.000 0.448 129 E N 0.536 120.725 120.200 -0.017 0.000 2.297 129 E HA -0.193 4.159 4.350 0.002 0.000 0.228 129 E C -0.453 176.130 176.600 -0.029 0.000 1.213 129 E CA 0.716 57.107 56.400 -0.015 0.000 0.712 129 E CB -1.607 28.089 29.700 -0.007 0.000 1.202 129 E HN 0.464 nan 8.360 nan 0.000 0.376 130 L N -0.352 120.844 121.223 -0.045 0.000 2.350 130 L HA 0.513 4.854 4.340 0.002 0.000 0.260 130 L C -2.102 174.710 176.870 -0.096 0.000 1.015 130 L CA -2.217 52.571 54.840 -0.085 0.000 0.821 130 L CB 1.674 43.666 42.059 -0.111 0.000 1.370 130 L HN -0.185 nan 8.230 nan 0.000 0.416 131 P HA 0.094 nan 4.420 nan 0.000 0.268 131 P C 0.355 177.565 177.300 -0.151 0.000 1.205 131 P CA -0.008 63.014 63.100 -0.130 0.000 0.771 131 P CB 1.071 32.621 31.700 -0.250 0.000 0.858 132 S N 2.321 118.021 115.700 0.001 0.000 2.400 132 S HA -0.122 4.349 4.470 0.002 0.000 0.232 132 S C 1.407 176.044 174.600 0.061 0.000 1.025 132 S CA 1.089 59.309 58.200 0.034 0.000 0.993 132 S CB -0.568 62.681 63.200 0.083 0.000 0.808 132 S HN 0.714 nan 8.310 nan 0.000 0.478 133 W N 0.648 121.963 121.300 0.024 0.000 2.465 133 W HA 0.028 4.689 4.660 0.001 0.000 0.268 133 W C 1.112 177.645 176.519 0.023 0.000 1.242 133 W CA 0.255 57.611 57.345 0.019 0.000 1.248 133 W CB -0.762 28.703 29.460 0.009 0.000 1.118 133 W HN 0.295 nan 8.180 nan 0.000 0.587 134 L N 1.090 121.904 121.223 -0.682 0.000 2.354 134 L HA -0.021 4.320 4.340 0.002 0.000 0.212 134 L C 2.666 179.416 176.870 -0.200 0.000 1.091 134 L CA 1.343 55.795 54.840 -0.647 0.000 0.828 134 L CB -0.574 40.950 42.059 -0.890 0.000 0.973 134 L HN -0.176 nan 8.230 nan 0.000 0.461 135 T N -1.403 113.084 114.554 -0.112 0.000 2.809 135 T HA -0.058 4.293 4.350 0.002 0.000 0.260 135 T C 0.910 175.701 174.700 0.152 0.000 1.039 135 T CA 0.706 62.825 62.100 0.033 0.000 1.141 135 T CB -0.170 68.694 68.868 -0.007 0.000 0.869 135 T HN 0.200 nan 8.240 nan 0.000 0.437 136 T N 1.943 116.558 114.554 0.102 0.000 2.934 136 T HA 0.462 4.813 4.350 0.002 0.000 0.306 136 T C 0.547 175.320 174.700 0.120 0.000 1.042 136 T CA 0.602 62.778 62.100 0.127 0.000 1.145 136 T CB 0.292 69.220 68.868 0.099 0.000 0.982 136 T HN 0.648 nan 8.240 nan 0.000 0.544 137 G N 3.044 111.932 108.800 0.146 0.000 2.369 137 G HA2 0.101 4.062 3.960 0.002 0.000 0.295 137 G HA3 0.101 4.062 3.960 0.002 0.000 0.295 137 G C -1.722 173.213 174.900 0.058 0.000 1.298 137 G CA -1.098 44.011 45.100 0.015 0.000 0.940 137 G HN 0.595 nan 8.290 nan 0.000 0.536 138 N N -0.201 118.428 118.700 -0.119 0.000 2.473 138 N HA 0.714 5.455 4.740 0.002 0.000 0.291 138 N C -1.246 174.226 175.510 -0.063 0.000 1.083 138 N CA 0.065 53.144 53.050 0.049 0.000 0.951 138 N CB 1.307 39.838 38.487 0.074 0.000 1.164 138 N HN 0.446 nan 8.380 nan 0.000 0.480 139 Y N -0.152 120.328 120.300 0.300 0.000 2.605 139 Y HA 0.530 5.081 4.550 0.002 0.000 0.343 139 Y C 0.294 176.386 175.900 0.320 0.000 1.036 139 Y CA -1.062 57.254 58.100 0.361 0.000 1.065 139 Y CB 1.919 40.492 38.460 0.188 0.000 1.288 139 Y HN 0.400 nan 8.280 nan 0.000 0.481 140 R N 1.515 122.237 120.500 0.369 0.000 2.668 140 R HA 0.857 5.198 4.340 0.002 0.000 0.272 140 R C -2.268 174.068 176.300 0.059 0.000 1.019 140 R CA -0.809 55.336 56.100 0.075 0.000 0.894 140 R CB 2.483 32.613 30.300 -0.283 0.000 1.228 140 R HN 0.816 nan 8.270 nan 0.000 0.460 141 I N 0.566 121.147 120.570 0.018 0.000 2.769 141 I HA 0.403 4.574 4.170 0.002 0.000 0.298 141 I C -1.381 174.721 176.117 -0.025 0.000 1.128 141 I CA -0.723 60.583 61.300 0.010 0.000 1.031 141 I CB 2.527 40.548 38.000 0.034 0.000 1.235 141 I HN 0.890 nan 8.210 nan 0.000 0.423 142 E N 5.039 125.217 120.200 -0.037 0.000 2.234 142 E HA 0.432 4.783 4.350 0.002 0.000 0.266 142 E C -1.854 174.719 176.600 -0.046 0.000 0.877 142 E CA -0.465 55.908 56.400 -0.046 0.000 0.758 142 E CB 1.965 31.628 29.700 -0.061 0.000 1.170 142 E HN 0.492 nan 8.360 nan 0.000 0.415 143 S N 3.625 119.297 115.700 -0.047 0.000 2.605 143 S HA 0.476 4.947 4.470 0.002 0.000 0.308 143 S C -1.254 173.306 174.600 -0.067 0.000 1.113 143 S CA -0.554 57.607 58.200 -0.065 0.000 1.049 143 S CB 1.189 64.344 63.200 -0.074 0.000 1.001 143 S HN 0.314 nan 8.310 nan 0.000 0.480 144 V N 5.624 125.494 119.914 -0.073 0.000 2.459 144 V HA 0.594 4.715 4.120 0.002 0.000 0.295 144 V C -0.496 175.554 176.094 -0.075 0.000 1.029 144 V CA -0.807 61.455 62.300 -0.064 0.000 0.874 144 V CB 1.475 33.266 31.823 -0.054 0.000 0.985 144 V HN 0.810 nan 8.190 nan 0.000 0.438 145 L N 5.401 126.584 121.223 -0.066 0.000 2.322 145 L HA 0.875 5.216 4.340 0.002 0.000 0.281 145 L C 0.058 176.908 176.870 -0.033 0.000 1.014 145 L CA 0.579 55.380 54.840 -0.065 0.000 0.815 145 L CB 1.744 43.758 42.059 -0.076 0.000 1.247 145 L HN 0.891 nan 8.230 nan 0.000 0.421 146 S N 2.219 117.906 115.700 -0.021 0.000 2.638 146 S HA 0.838 5.309 4.470 0.002 0.000 0.274 146 S C -0.936 173.667 174.600 0.005 0.000 1.157 146 S CA -0.671 57.524 58.200 -0.008 0.000 0.826 146 S CB 1.615 64.805 63.200 -0.017 0.000 1.139 146 S HN 0.752 nan 8.310 nan 0.000 0.474 147 S N 0.303 116.009 115.700 0.010 0.000 2.736 147 S HA 0.585 5.056 4.470 0.002 0.000 0.285 147 S C -0.183 174.424 174.600 0.012 0.000 1.163 147 S CA 0.061 58.272 58.200 0.018 0.000 1.025 147 S CB 0.494 63.718 63.200 0.039 0.000 1.030 147 S HN 1.716 nan 8.310 nan 0.000 0.486 148 S N 3.052 118.754 115.700 0.003 0.000 3.533 148 S HA -0.183 4.289 4.470 0.002 0.000 0.347 148 S C 1.241 175.843 174.600 0.003 0.000 1.101 148 S CA 1.550 59.754 58.200 0.006 0.000 1.009 148 S CB -1.704 61.507 63.200 0.018 0.000 0.916 148 S HN 2.275 nan 8.310 nan 0.000 0.496 149 G N -0.216 108.581 108.800 -0.004 0.000 2.241 149 G HA2 -0.290 3.671 3.960 0.002 0.000 0.244 149 G HA3 -0.290 3.671 3.960 0.002 0.000 0.244 149 G C -0.135 174.763 174.900 -0.003 0.000 0.998 149 G CA 0.361 45.458 45.100 -0.005 0.000 0.621 149 G HN 0.647 nan 8.290 nan 0.000 0.519 150 K N 0.666 121.067 120.400 0.003 0.000 2.322 150 K HA 0.452 4.773 4.320 0.002 0.000 0.283 150 K C 0.441 177.042 176.600 0.002 0.000 1.042 150 K CA -0.640 55.650 56.287 0.005 0.000 0.958 150 K CB 1.021 33.528 32.500 0.012 0.000 0.984 150 K HN 0.200 nan 8.250 nan 0.000 0.473 151 R N 3.250 123.749 120.500 -0.001 0.000 2.347 151 R HA 0.071 4.412 4.340 0.002 0.000 0.304 151 R C 0.361 176.662 176.300 0.000 0.000 1.072 151 R CA 0.288 56.385 56.100 -0.005 0.000 0.980 151 R CB 0.180 30.475 30.300 -0.007 0.000 0.986 151 R HN 0.697 nan 8.270 nan 0.000 0.448 152 L N 2.316 123.538 121.223 -0.002 0.000 2.467 152 L HA 0.473 4.814 4.340 0.002 0.000 0.213 152 L C 1.009 177.878 176.870 -0.002 0.000 1.053 152 L CA 0.456 55.298 54.840 0.004 0.000 0.847 152 L CB 0.393 42.457 42.059 0.008 0.000 1.075 152 L HN 0.824 nan 8.230 nan 0.000 0.479 153 G N -1.523 107.268 108.800 -0.014 0.000 2.601 153 G HA2 0.463 4.424 3.960 0.002 0.000 0.291 153 G HA3 0.463 4.424 3.960 0.002 0.000 0.291 153 G C -2.284 172.601 174.900 -0.024 0.000 1.456 153 G CA -0.329 44.762 45.100 -0.016 0.000 0.804 153 G HN -0.084 nan 8.290 nan 0.000 0.499 154 c N 0.809 119.400 118.600 -0.015 0.000 3.046 154 c HA 0.731 5.302 4.570 0.002 0.000 0.388 154 c C -1.091 173.001 174.090 0.004 0.000 1.041 154 c CA -0.725 55.593 56.329 -0.019 0.000 1.241 154 c CB -0.218 42.280 42.510 -0.020 0.000 1.638 154 c HN 1.075 nan 8.230 nan 0.000 0.539 155 I N 2.314 122.885 120.570 0.001 0.000 2.730 155 I HA 0.709 4.880 4.170 0.002 0.000 0.298 155 I C -0.983 175.150 176.117 0.026 0.000 1.089 155 I CA -0.679 60.648 61.300 0.044 0.000 1.041 155 I CB 2.013 40.043 38.000 0.050 0.000 1.235 155 I HN 0.526 nan 8.210 nan 0.000 0.423 156 K N 5.528 125.956 120.400 0.047 0.000 2.270 156 K HA 0.747 5.068 4.320 0.002 0.000 0.255 156 K C -1.327 175.297 176.600 0.039 0.000 0.936 156 K CA -0.606 55.683 56.287 0.003 0.000 0.809 156 K CB 2.765 35.235 32.500 -0.049 0.000 1.131 156 K HN 0.566 nan 8.250 nan 0.000 0.427 157 I N 1.520 122.101 120.570 0.018 0.000 2.647 157 I HA 0.486 4.657 4.170 0.002 0.000 0.295 157 I C -0.880 175.237 176.117 -0.000 0.000 1.078 157 I CA -0.988 60.331 61.300 0.030 0.000 1.048 157 I CB 2.223 40.288 38.000 0.108 0.000 1.239 157 I HN 0.607 nan 8.210 nan 0.000 0.421 158 A N 4.436 127.231 122.820 -0.042 0.000 2.330 158 A HA 0.960 5.281 4.320 0.002 0.000 0.313 158 A C -0.849 176.818 177.584 0.139 0.000 1.124 158 A CA -0.403 51.653 52.037 0.032 0.000 0.774 158 A CB 1.427 20.411 19.000 -0.026 0.000 1.198 158 A HN 0.864 nan 8.150 nan 0.000 0.465 159 A N 1.405 124.385 122.820 0.266 0.000 2.587 159 A HA 0.875 5.196 4.320 0.002 0.000 0.293 159 A C -0.429 177.349 177.584 0.324 0.000 1.087 159 A CA -0.456 51.788 52.037 0.345 0.000 0.692 159 A CB 1.423 20.639 19.000 0.360 0.000 1.291 159 A HN 1.049 nan 8.150 nan 0.000 0.407 160 S N 0.283 116.147 115.700 0.273 0.000 2.513 160 S HA 0.744 5.216 4.470 0.002 0.000 0.299 160 S C -0.722 173.999 174.600 0.201 0.000 1.087 160 S CA -0.481 57.881 58.200 0.270 0.000 1.012 160 S CB 1.135 64.454 63.200 0.198 0.000 1.044 160 S HN 0.561 nan 8.310 nan 0.000 0.485 161 L N 2.119 123.481 121.223 0.233 0.000 2.330 161 L HA 0.636 4.977 4.340 0.002 0.000 0.271 161 L C -0.202 176.743 176.870 0.126 0.000 1.013 161 L CA -0.717 54.198 54.840 0.126 0.000 0.816 161 L CB 1.714 43.809 42.059 0.061 0.000 1.287 161 L HN 0.512 nan 8.230 nan 0.000 0.435 162 K N 1.203 121.650 120.400 0.078 0.000 2.604 162 K HA 0.433 4.754 4.320 0.002 0.000 0.247 162 K C -0.299 176.332 176.600 0.052 0.000 0.956 162 K CA -0.463 55.866 56.287 0.070 0.000 0.896 162 K CB 1.623 34.159 32.500 0.060 0.000 1.131 162 K HN 0.756 nan 8.250 nan 0.000 0.440 163 G N 4.773 113.606 108.800 0.055 0.000 2.398 163 G HA2 0.318 4.279 3.960 0.002 0.000 0.246 163 G HA3 0.318 4.279 3.960 0.002 0.000 0.246 163 G C 0.192 175.116 174.900 0.041 0.000 1.289 163 G CA -0.156 44.968 45.100 0.040 0.000 0.869 163 G HN 0.659 nan 8.290 nan 0.000 0.543 164 I N 0.000 120.589 120.570 0.031 0.000 2.984 164 I HA 0.000 4.171 4.170 0.002 0.000 0.288 164 I CA 0.000 61.318 61.300 0.031 0.000 1.566 164 I CB 0.000 38.023 38.000 0.037 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494