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 2vr0_1_C DATA FIRST_RESID 15 DATA SEQUENCE LVLGGATLGV VALATVAFGM KYTDQRPFCT SCHIMNPVGV THKLSGHANI DATA SEQUENCE SCNDCHAPHN LLAKLPFKAI AGARDVYMNT LGHPGDLILA GMETKEVVNA DATA SEQUENCE NCKACHTMTN VEVASMEAKK YCTDCHRNVQ HMRMKPISTR EVAD 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.869 176.870 -0.002 0.000 1.165 15 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 15 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 16 V N 1.228 121.141 119.914 -0.002 0.000 2.871 16 V HA -0.087 4.032 4.120 -0.001 0.000 0.256 16 V C 2.335 178.427 176.094 -0.002 0.000 1.082 16 V CA 1.251 63.550 62.300 -0.002 0.000 1.105 16 V CB -0.443 31.379 31.823 -0.001 0.000 0.713 16 V HN 0.303 nan 8.190 nan 0.000 0.473 17 L N 0.987 122.209 121.223 -0.003 0.000 2.083 17 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 17 L C 2.596 179.463 176.870 -0.004 0.000 1.083 17 L CA 2.355 57.193 54.840 -0.003 0.000 0.752 17 L CB -1.926 40.131 42.059 -0.003 0.000 0.899 17 L HN 0.434 nan 8.230 nan 0.000 0.433 18 G N -0.413 108.385 108.800 -0.004 0.000 2.421 18 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 18 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 18 G C 1.632 176.530 174.900 -0.004 0.000 1.171 18 G CA 0.792 45.889 45.100 -0.004 0.000 0.775 18 G HN 0.468 nan 8.290 nan 0.000 0.543 19 G N 1.239 110.037 108.800 -0.003 0.000 2.476 19 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.218 19 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.218 19 G C 2.088 176.987 174.900 -0.002 0.000 1.164 19 G CA 1.776 46.874 45.100 -0.002 0.000 0.768 19 G HN 0.689 nan 8.290 nan 0.000 0.560 20 A N 0.071 122.890 122.820 -0.002 0.000 1.865 20 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 20 A C 2.509 180.091 177.584 -0.003 0.000 1.191 20 A CA 2.594 54.630 52.037 -0.002 0.000 0.623 20 A CB -1.179 17.820 19.000 -0.002 0.000 0.826 20 A HN 0.301 nan 8.150 nan 0.000 0.444 21 T N -0.250 114.301 114.554 -0.005 0.000 2.803 21 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 21 T C 1.780 176.476 174.700 -0.007 0.000 1.052 21 T CA 1.559 63.656 62.100 -0.007 0.000 1.136 21 T CB -0.317 68.546 68.868 -0.008 0.000 0.864 21 T HN 0.350 nan 8.240 nan 0.000 0.467 22 L N 0.616 121.836 121.223 -0.006 0.000 2.072 22 L HA 0.176 4.515 4.340 -0.001 0.000 0.205 22 L C 2.574 179.442 176.870 -0.003 0.000 1.079 22 L CA 1.591 56.428 54.840 -0.005 0.000 0.752 22 L CB -0.880 41.177 42.059 -0.004 0.000 0.906 22 L HN 0.269 nan 8.230 nan 0.000 0.436 23 G N -0.466 108.333 108.800 -0.002 0.000 2.459 23 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 23 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 23 G C 1.611 176.511 174.900 0.001 0.000 1.183 23 G CA 1.658 46.758 45.100 0.000 0.000 0.776 23 G HN 0.447 nan 8.290 nan 0.000 0.552 24 V N -0.761 119.152 119.914 -0.001 0.000 2.343 24 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 24 V C 2.717 178.810 176.094 -0.003 0.000 1.051 24 V CA 1.961 64.260 62.300 -0.001 0.000 1.036 24 V CB -1.023 30.797 31.823 -0.004 0.000 0.654 24 V HN 0.165 nan 8.190 nan 0.000 0.451 25 V N 1.275 121.185 119.914 -0.007 0.000 2.255 25 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 25 V C 3.190 179.282 176.094 -0.003 0.000 1.051 25 V CA 2.469 64.762 62.300 -0.011 0.000 1.018 25 V CB -1.532 30.282 31.823 -0.016 0.000 0.641 25 V HN 0.693 nan 8.190 nan 0.000 0.445 26 A N -0.472 122.349 122.820 0.001 0.000 1.873 26 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 26 A C 2.279 179.871 177.584 0.014 0.000 1.193 26 A CA 2.505 54.546 52.037 0.006 0.000 0.629 26 A CB -0.691 18.312 19.000 0.005 0.000 0.826 26 A HN 0.494 nan 8.150 nan 0.000 0.447 27 L N -1.088 120.143 121.223 0.014 0.000 2.109 27 L HA -0.057 4.283 4.340 -0.001 0.000 0.207 27 L C 2.879 179.768 176.870 0.031 0.000 1.086 27 L CA 1.265 56.117 54.840 0.020 0.000 0.760 27 L CB -0.356 41.712 42.059 0.016 0.000 0.910 27 L HN 0.411 nan 8.230 nan 0.000 0.437 28 A N -0.828 122.008 122.820 0.026 0.000 1.883 28 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 28 A C 2.253 179.877 177.584 0.067 0.000 1.186 28 A CA 2.491 54.549 52.037 0.036 0.000 0.624 28 A CB -1.151 17.852 19.000 0.006 0.000 0.822 28 A HN 0.468 nan 8.150 nan 0.000 0.444 29 T N -0.296 114.286 114.554 0.046 0.000 2.674 29 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 29 T C 1.900 176.668 174.700 0.112 0.000 1.039 29 T CA 1.661 63.806 62.100 0.074 0.000 1.150 29 T CB -0.543 68.344 68.868 0.033 0.000 0.864 29 T HN 0.158 nan 8.240 nan 0.000 0.427 30 V N 1.750 121.704 119.914 0.066 0.000 2.287 30 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 30 V C 2.875 179.001 176.094 0.054 0.000 1.053 30 V CA 1.832 64.161 62.300 0.049 0.000 1.027 30 V CB -1.245 30.595 31.823 0.029 0.000 0.646 30 V HN 0.550 nan 8.190 nan 0.000 0.447 31 A N -0.583 122.279 122.820 0.070 0.000 1.877 31 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 31 A C 2.135 179.775 177.584 0.092 0.000 1.186 31 A CA 1.992 54.068 52.037 0.067 0.000 0.620 31 A CB -0.747 18.294 19.000 0.068 0.000 0.822 31 A HN 0.537 nan 8.150 nan 0.000 0.443 32 F N 1.095 121.045 119.950 -0.001 0.000 2.095 32 F HA -0.101 4.425 4.527 -0.001 0.000 0.298 32 F C 2.309 178.122 175.800 0.022 0.000 1.104 32 F CA 1.872 59.876 58.000 0.007 0.000 1.232 32 F CB -0.543 38.447 39.000 -0.018 0.000 0.987 32 F HN 0.218 nan 8.300 nan 0.000 0.475 33 G N -0.005 108.798 108.800 0.005 0.000 2.408 33 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 33 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 33 G C 1.498 176.316 174.900 -0.136 0.000 1.150 33 G CA 0.914 45.962 45.100 -0.088 0.000 0.776 33 G HN 0.380 nan 8.290 nan 0.000 0.542 34 M N 0.552 120.100 119.600 -0.086 0.000 2.080 34 M HA 0.019 4.498 4.480 -0.001 0.000 0.260 34 M C 2.301 178.531 176.300 -0.118 0.000 1.068 34 M CA 1.815 57.064 55.300 -0.085 0.000 1.109 34 M CB -0.265 32.314 32.600 -0.034 0.000 1.342 34 M HN 0.210 nan 8.290 nan 0.000 0.405 35 K N -1.274 119.049 120.400 -0.129 0.000 2.001 35 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 35 K C 2.044 178.535 176.600 -0.182 0.000 1.048 35 K CA 1.732 57.940 56.287 -0.131 0.000 0.932 35 K CB -0.956 31.479 32.500 -0.109 0.000 0.715 35 K HN 0.448 nan 8.250 nan 0.000 0.437 36 Y N 1.338 121.360 120.300 -0.463 0.000 2.151 36 Y HA -0.254 4.295 4.550 -0.001 0.000 0.284 36 Y C 1.619 177.313 175.900 -0.343 0.000 1.166 36 Y CA 2.292 60.128 58.100 -0.440 0.000 1.163 36 Y CB -0.338 37.739 38.460 -0.638 0.000 0.974 36 Y HN 0.310 nan 8.280 nan 0.000 0.511 37 T N -2.768 111.539 114.554 -0.411 0.000 3.400 37 T HA -0.022 4.327 4.350 -0.001 0.000 0.254 37 T C 0.658 175.153 174.700 -0.341 0.000 1.153 37 T CA 0.912 62.524 62.100 -0.814 0.000 1.012 37 T CB -0.192 68.185 68.868 -0.820 0.000 0.994 37 T HN 0.265 nan 8.240 nan 0.000 0.555 38 D N 0.265 120.558 120.400 -0.177 0.000 2.454 38 D HA 0.186 4.826 4.640 -0.001 0.000 0.214 38 D C 0.669 176.959 176.300 -0.017 0.000 1.088 38 D CA 0.174 54.147 54.000 -0.044 0.000 0.855 38 D CB 0.385 41.161 40.800 -0.040 0.000 1.025 38 D HN 0.486 nan 8.370 nan 0.000 0.502 39 Q N 0.202 119.955 119.800 -0.079 0.000 2.205 39 Q HA 0.347 4.686 4.340 -0.001 0.000 0.249 39 Q C 1.100 177.075 176.000 -0.041 0.000 0.948 39 Q CA -0.558 55.204 55.803 -0.068 0.000 0.895 39 Q CB 2.129 30.786 28.738 -0.135 0.000 1.249 39 Q HN -0.144 nan 8.270 nan 0.000 0.458 40 R N 1.221 121.716 120.500 -0.009 0.000 2.119 40 R HA -0.187 4.152 4.340 -0.001 0.000 0.246 40 R C -0.996 175.287 176.300 -0.029 0.000 1.146 40 R CA 2.064 58.167 56.100 0.006 0.000 0.962 40 R CB -0.918 29.454 30.300 0.120 0.000 0.863 40 R HN 0.505 nan 8.270 nan 0.000 0.442 41 P HA -0.107 nan 4.420 nan 0.000 0.220 41 P C 1.015 178.269 177.300 -0.076 0.000 1.152 41 P CA 0.874 63.943 63.100 -0.051 0.000 0.812 41 P CB -0.243 31.438 31.700 -0.032 0.000 0.792 42 F N 0.458 120.238 119.950 -0.284 0.000 2.102 42 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 42 F C 1.918 177.647 175.800 -0.118 0.000 1.105 42 F CA 1.449 59.321 58.000 -0.213 0.000 1.239 42 F CB -1.012 37.807 39.000 -0.302 0.000 0.991 42 F HN -0.113 nan 8.300 nan 0.000 0.474 43 C N 0.499 119.625 119.300 -0.290 0.000 2.425 43 C HA -0.139 4.320 4.460 -0.001 0.000 0.277 43 C C 2.557 177.344 174.990 -0.338 0.000 1.280 43 C CA 1.745 60.542 59.018 -0.368 0.000 1.744 43 C CB -1.704 25.949 27.740 -0.144 0.000 1.989 43 C HN 0.700 nan 8.230 nan 0.000 0.491 44 T N -1.007 113.414 114.554 -0.222 0.000 3.188 44 T HA 0.018 4.367 4.350 -0.001 0.000 0.250 44 T C 1.315 175.929 174.700 -0.144 0.000 1.077 44 T CA 0.900 62.909 62.100 -0.153 0.000 0.967 44 T CB -0.384 68.440 68.868 -0.073 0.000 1.006 44 T HN 0.585 nan 8.240 nan 0.000 0.552 45 S N -0.233 115.338 115.700 -0.215 0.000 2.603 45 S HA 0.098 4.568 4.470 -0.001 0.000 0.229 45 S C 0.664 175.180 174.600 -0.140 0.000 0.972 45 S CA -0.616 57.493 58.200 -0.152 0.000 0.935 45 S CB -1.052 62.050 63.200 -0.163 0.000 0.769 45 S HN 0.588 nan 8.310 nan 0.000 0.536 46 C N 3.842 123.029 119.300 -0.189 0.000 2.298 46 C HA 0.463 4.922 4.460 -0.001 0.000 0.323 46 C C 1.774 176.659 174.990 -0.175 0.000 1.284 46 C CA -0.889 58.016 59.018 -0.189 0.000 1.577 46 C CB 0.316 27.904 27.740 -0.254 0.000 2.249 46 C HN 0.677 nan 8.230 nan 0.000 0.497 47 H N 1.565 120.586 119.070 -0.082 0.000 2.489 47 H HA -0.102 4.454 4.556 -0.001 0.000 0.293 47 H C 1.749 177.037 175.328 -0.067 0.000 1.066 47 H CA 1.434 57.444 56.048 -0.064 0.000 1.305 47 H CB -0.010 29.724 29.762 -0.048 0.000 1.386 47 H HN 0.747 nan 8.280 nan 0.000 0.551 48 I N 0.486 120.787 120.570 -0.448 0.000 2.614 48 I HA -0.167 4.002 4.170 -0.001 0.000 0.258 48 I C 1.438 177.452 176.117 -0.172 0.000 1.189 48 I CA 0.657 61.789 61.300 -0.280 0.000 1.462 48 I CB 0.039 37.838 38.000 -0.334 0.000 1.092 48 I HN 0.114 nan 8.210 nan 0.000 0.442 49 M N -0.255 119.241 119.600 -0.175 0.000 2.431 49 M HA 0.070 4.549 4.480 -0.001 0.000 0.237 49 M C 1.315 177.548 176.300 -0.111 0.000 1.130 49 M CA 0.460 55.663 55.300 -0.161 0.000 1.002 49 M CB -1.100 31.386 32.600 -0.191 0.000 1.524 49 M HN 0.328 nan 8.290 nan 0.000 0.482 50 N N 1.336 119.996 118.700 -0.068 0.000 2.058 50 N HA -0.133 4.607 4.740 -0.001 0.000 0.191 50 N C -1.077 174.420 175.510 -0.022 0.000 1.037 50 N CA 1.085 54.119 53.050 -0.027 0.000 0.848 50 N CB -0.829 37.662 38.487 0.006 0.000 1.021 50 N HN 0.165 nan 8.380 nan 0.000 0.422 51 P HA -0.173 nan 4.420 nan 0.000 0.216 51 P C 1.728 179.013 177.300 -0.025 0.000 1.157 51 P CA 1.305 64.393 63.100 -0.021 0.000 0.880 51 P CB -0.178 31.501 31.700 -0.036 0.000 0.791 52 V N -3.071 116.776 119.914 -0.112 0.000 2.515 52 V HA -0.041 4.078 4.120 -0.001 0.000 0.250 52 V C 2.295 178.412 176.094 0.038 0.000 1.058 52 V CA 2.115 64.296 62.300 -0.199 0.000 1.064 52 V CB -2.163 29.348 31.823 -0.519 0.000 0.675 52 V HN 0.099 nan 8.190 nan 0.000 0.461 53 G N 0.466 109.277 108.800 0.018 0.000 2.404 53 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 53 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 53 G C 1.552 176.539 174.900 0.144 0.000 1.174 53 G CA 1.360 46.511 45.100 0.085 0.000 0.780 53 G HN 0.426 nan 8.290 nan 0.000 0.537 54 V N 1.786 121.756 119.914 0.094 0.000 2.270 54 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 54 V C 3.363 179.525 176.094 0.113 0.000 1.043 54 V CA 2.506 64.856 62.300 0.084 0.000 1.014 54 V CB -1.132 30.723 31.823 0.053 0.000 0.645 54 V HN 0.647 nan 8.190 nan 0.000 0.447 55 T N -1.763 112.880 114.554 0.148 0.000 2.929 55 T HA -0.293 4.056 4.350 -0.001 0.000 0.271 55 T C 1.760 176.587 174.700 0.212 0.000 1.085 55 T CA 1.977 64.181 62.100 0.174 0.000 1.125 55 T CB -0.553 68.449 68.868 0.223 0.000 0.874 55 T HN 0.683 nan 8.240 nan 0.000 0.494 56 H N 1.494 120.666 119.070 0.171 0.000 2.333 56 H HA 0.207 4.762 4.556 -0.001 0.000 0.302 56 H C 2.323 177.706 175.328 0.091 0.000 1.075 56 H CA 1.720 57.852 56.048 0.140 0.000 1.348 56 H CB -0.236 29.633 29.762 0.177 0.000 1.393 56 H HN 0.346 nan 8.280 nan 0.000 0.509 57 K N -0.383 119.994 120.400 -0.039 0.000 2.283 57 K HA -0.071 4.248 4.320 -0.001 0.000 0.202 57 K C 1.376 177.932 176.600 -0.073 0.000 1.048 57 K CA 0.760 56.983 56.287 -0.106 0.000 0.948 57 K CB 0.085 32.587 32.500 0.004 0.000 0.742 57 K HN 0.228 nan 8.250 nan 0.000 0.458 58 L N 0.661 121.870 121.223 -0.023 0.000 2.270 58 L HA 0.027 4.366 4.340 -0.001 0.000 0.210 58 L C 1.174 178.028 176.870 -0.026 0.000 1.104 58 L CA 0.812 55.645 54.840 -0.012 0.000 0.804 58 L CB -0.273 41.797 42.059 0.017 0.000 0.937 58 L HN 0.126 nan 8.230 nan 0.000 0.450 59 S N -1.673 114.006 115.700 -0.034 0.000 2.669 59 S HA 0.374 4.843 4.470 -0.001 0.000 0.270 59 S C 1.558 176.118 174.600 -0.067 0.000 1.225 59 S CA -0.147 58.040 58.200 -0.022 0.000 0.991 59 S CB 1.011 64.231 63.200 0.035 0.000 0.987 59 S HN 0.215 nan 8.310 nan 0.000 0.552 60 G N -0.295 108.453 108.800 -0.088 0.000 2.517 60 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.222 60 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.222 60 G C 0.815 175.564 174.900 -0.251 0.000 1.109 60 G CA 0.979 45.965 45.100 -0.190 0.000 0.746 60 G HN 0.930 nan 8.290 nan 0.000 0.576 61 H N -0.431 118.611 119.070 -0.047 0.000 2.537 61 H HA 0.517 5.072 4.556 -0.001 0.000 0.295 61 H C 2.236 177.484 175.328 -0.134 0.000 1.054 61 H CA 0.118 56.158 56.048 -0.014 0.000 1.156 61 H CB 0.584 30.387 29.762 0.067 0.000 1.468 61 H HN 0.341 nan 8.280 nan 0.000 0.551 62 A N 0.731 123.431 122.820 -0.201 0.000 1.972 62 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 62 A C 1.711 179.183 177.584 -0.186 0.000 1.169 62 A CA 1.332 53.110 52.037 -0.431 0.000 0.635 62 A CB -0.006 18.842 19.000 -0.254 0.000 0.810 62 A HN 0.316 nan 8.150 nan 0.000 0.446 63 N N -0.181 118.491 118.700 -0.046 0.000 2.314 63 N HA 0.203 4.942 4.740 -0.001 0.000 0.200 63 N C 0.065 175.619 175.510 0.073 0.000 1.135 63 N CA 0.209 53.270 53.050 0.018 0.000 0.835 63 N CB -0.052 38.436 38.487 0.003 0.000 0.989 63 N HN 0.773 nan 8.380 nan 0.000 0.478 64 I N -2.517 118.137 120.570 0.141 0.000 2.797 64 I HA 0.556 4.725 4.170 -0.001 0.000 0.307 64 I C 0.530 176.789 176.117 0.238 0.000 1.033 64 I CA -1.110 60.289 61.300 0.165 0.000 1.071 64 I CB 1.816 39.916 38.000 0.166 0.000 1.255 64 I HN -0.158 nan 8.210 nan 0.000 0.445 65 S N 2.437 118.222 115.700 0.140 0.000 2.624 65 S HA 0.203 4.673 4.470 -0.001 0.000 0.263 65 S C 1.004 175.627 174.600 0.038 0.000 1.287 65 S CA -0.546 57.710 58.200 0.093 0.000 0.990 65 S CB 1.190 64.416 63.200 0.043 0.000 0.950 65 S HN 0.873 nan 8.310 nan 0.000 0.561 66 C N 1.058 120.330 119.300 -0.048 0.000 2.429 66 C HA -0.017 4.442 4.460 -0.001 0.000 0.277 66 C C 2.602 177.669 174.990 0.129 0.000 1.262 66 C CA 0.512 59.513 59.018 -0.028 0.000 1.733 66 C CB -1.707 25.991 27.740 -0.070 0.000 2.010 66 C HN 0.878 nan 8.230 nan 0.000 0.483 67 N N 1.028 119.790 118.700 0.103 0.000 2.512 67 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 67 N C 1.014 176.583 175.510 0.099 0.000 1.073 67 N CA 0.836 53.961 53.050 0.125 0.000 0.911 67 N CB -0.502 38.051 38.487 0.109 0.000 0.964 67 N HN 0.496 nan 8.380 nan 0.000 0.447 68 D N -0.587 119.874 120.400 0.101 0.000 2.221 68 D HA -0.064 4.575 4.640 -0.001 0.000 0.204 68 D C 1.544 177.904 176.300 0.100 0.000 0.982 68 D CA 0.698 54.794 54.000 0.161 0.000 0.857 68 D CB 0.030 40.899 40.800 0.114 0.000 0.934 68 D HN 0.252 nan 8.370 nan 0.000 0.475 69 C N -1.110 118.181 119.300 -0.016 0.000 2.535 69 C HA 0.093 4.552 4.460 -0.001 0.000 0.310 69 C C 2.102 176.917 174.990 -0.291 0.000 1.344 69 C CA -0.116 58.785 59.018 -0.196 0.000 1.831 69 C CB -0.442 27.122 27.740 -0.293 0.000 2.284 69 C HN 0.440 nan 8.230 nan 0.000 0.523 70 H N 0.162 119.202 119.070 -0.050 0.000 2.553 70 H HA 0.381 4.936 4.556 -0.001 0.000 0.265 70 H C 0.758 176.044 175.328 -0.069 0.000 0.964 70 H CA 0.871 56.907 56.048 -0.021 0.000 1.156 70 H CB 0.267 30.063 29.762 0.057 0.000 1.411 70 H HN 0.443 nan 8.280 nan 0.000 0.558 71 A N 1.442 124.221 122.820 -0.068 0.000 2.384 71 A HA 0.554 4.873 4.320 -0.001 0.000 0.312 71 A C -2.562 174.814 177.584 -0.348 0.000 1.113 71 A CA -1.783 50.097 52.037 -0.262 0.000 0.779 71 A CB 1.384 20.410 19.000 0.042 0.000 1.307 71 A HN -0.133 nan 8.150 nan 0.000 0.436 72 P HA 0.191 nan 4.420 nan 0.000 0.269 72 P C 0.073 177.325 177.300 -0.081 0.000 1.209 72 P CA 0.248 63.175 63.100 -0.288 0.000 0.776 72 P CB 0.232 31.795 31.700 -0.229 0.000 0.876 73 H N -0.667 118.345 119.070 -0.096 0.000 2.470 73 H HA -0.029 4.526 4.556 -0.001 0.000 0.289 73 H C 1.051 176.353 175.328 -0.043 0.000 1.033 73 H CA -0.043 55.968 56.048 -0.061 0.000 1.331 73 H CB 0.210 29.937 29.762 -0.057 0.000 1.414 73 H HN 0.437 nan 8.280 nan 0.000 0.545 74 N N 1.709 120.454 118.700 0.076 0.000 2.447 74 N HA -0.099 4.640 4.740 -0.001 0.000 0.263 74 N C 1.106 176.634 175.510 0.031 0.000 1.226 74 N CA -0.043 53.030 53.050 0.037 0.000 0.906 74 N CB 1.107 39.603 38.487 0.014 0.000 1.060 74 N HN 0.204 nan 8.380 nan 0.000 0.468 75 L N 5.520 126.759 121.223 0.027 0.000 2.042 75 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 75 L C 2.044 178.930 176.870 0.027 0.000 1.076 75 L CA 1.687 56.542 54.840 0.025 0.000 0.749 75 L CB -0.244 41.825 42.059 0.017 0.000 0.893 75 L HN 0.687 nan 8.230 nan 0.000 0.432 76 L N -1.163 120.074 121.223 0.023 0.000 2.156 76 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 76 L C 2.526 179.417 176.870 0.034 0.000 1.095 76 L CA 0.968 55.823 54.840 0.025 0.000 0.770 76 L CB -0.743 41.327 42.059 0.019 0.000 0.914 76 L HN 0.351 nan 8.230 nan 0.000 0.439 77 A N -0.347 122.492 122.820 0.031 0.000 2.021 77 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 77 A C 2.365 179.992 177.584 0.073 0.000 1.163 77 A CA 1.115 53.176 52.037 0.040 0.000 0.676 77 A CB -0.179 18.826 19.000 0.008 0.000 0.818 77 A HN 0.275 nan 8.150 nan 0.000 0.453 78 K N -0.187 120.250 120.400 0.061 0.000 2.044 78 K HA 0.032 4.352 4.320 -0.001 0.000 0.204 78 K C 1.831 178.508 176.600 0.128 0.000 1.049 78 K CA 0.882 57.223 56.287 0.092 0.000 0.945 78 K CB -0.310 32.225 32.500 0.058 0.000 0.724 78 K HN 0.380 nan 8.250 nan 0.000 0.440 79 L N 1.384 122.655 121.223 0.079 0.000 1.991 79 L HA -0.220 4.120 4.340 -0.001 0.000 0.221 79 L C -0.738 176.174 176.870 0.069 0.000 1.079 79 L CA 1.919 56.796 54.840 0.062 0.000 0.778 79 L CB -1.237 40.845 42.059 0.039 0.000 0.893 79 L HN 0.309 nan 8.230 nan 0.000 0.437 80 P HA -0.242 nan 4.420 nan 0.000 0.216 80 P C 1.685 179.031 177.300 0.077 0.000 1.153 80 P CA 1.570 64.707 63.100 0.062 0.000 0.848 80 P CB -0.215 31.522 31.700 0.061 0.000 0.787 81 F N 1.785 121.739 119.950 0.006 0.000 2.095 81 F HA -0.170 4.356 4.527 -0.000 0.000 0.298 81 F C 2.257 178.066 175.800 0.014 0.000 1.104 81 F CA 1.839 59.844 58.000 0.010 0.000 1.232 81 F CB -0.455 38.552 39.000 0.011 0.000 0.987 81 F HN -0.241 nan 8.300 nan 0.000 0.475 82 K N -0.153 120.356 120.400 0.181 0.000 2.097 82 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 82 K C 2.226 178.814 176.600 -0.020 0.000 1.049 82 K CA 1.216 57.555 56.287 0.087 0.000 0.933 82 K CB -0.453 32.107 32.500 0.099 0.000 0.717 82 K HN 0.374 nan 8.250 nan 0.000 0.442 83 A N 0.888 123.695 122.820 -0.023 0.000 1.970 83 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 83 A C 2.015 179.556 177.584 -0.072 0.000 1.170 83 A CA 0.918 52.935 52.037 -0.033 0.000 0.645 83 A CB -0.317 18.674 19.000 -0.016 0.000 0.816 83 A HN 0.134 nan 8.150 nan 0.000 0.447 84 I N -0.358 120.137 120.570 -0.126 0.000 2.193 84 I HA -0.199 3.970 4.170 -0.001 0.000 0.240 84 I C 2.990 178.983 176.117 -0.207 0.000 1.084 84 I CA 1.006 62.210 61.300 -0.160 0.000 1.365 84 I CB -0.387 37.506 38.000 -0.178 0.000 1.064 84 I HN 0.321 nan 8.210 nan 0.000 0.410 85 A N 1.045 123.653 122.820 -0.352 0.000 1.908 85 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 85 A C 2.393 179.896 177.584 -0.135 0.000 1.181 85 A CA 1.997 53.849 52.037 -0.309 0.000 0.627 85 A CB -1.495 17.215 19.000 -0.482 0.000 0.818 85 A HN 0.480 nan 8.150 nan 0.000 0.445 86 G N -0.396 108.354 108.800 -0.084 0.000 2.480 86 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.216 86 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.216 86 G C 1.836 176.737 174.900 0.001 0.000 1.200 86 G CA 1.822 46.923 45.100 0.002 0.000 0.782 86 G HN 0.882 nan 8.290 nan 0.000 0.554 87 A N 0.713 123.523 122.820 -0.017 0.000 1.903 87 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 87 A C 2.357 179.948 177.584 0.012 0.000 1.191 87 A CA 2.301 54.334 52.037 -0.006 0.000 0.638 87 A CB -0.519 18.462 19.000 -0.033 0.000 0.823 87 A HN 0.412 nan 8.150 nan 0.000 0.451 88 R N -0.783 119.706 120.500 -0.017 0.000 2.115 88 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 88 R C 1.281 177.608 176.300 0.045 0.000 1.111 88 R CA 1.578 57.689 56.100 0.017 0.000 0.976 88 R CB -0.214 30.065 30.300 -0.036 0.000 0.870 88 R HN 0.452 nan 8.270 nan 0.000 0.445 89 D N -0.412 119.986 120.400 -0.005 0.000 2.149 89 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 89 D C 1.846 178.129 176.300 -0.028 0.000 0.972 89 D CA 0.988 54.969 54.000 -0.031 0.000 0.835 89 D CB 0.045 40.811 40.800 -0.058 0.000 0.966 89 D HN 0.071 nan 8.370 nan 0.000 0.476 90 V N 0.666 120.584 119.914 0.006 0.000 2.343 90 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 90 V C 2.214 178.321 176.094 0.022 0.000 1.051 90 V CA 1.413 63.718 62.300 0.009 0.000 1.036 90 V CB -0.665 31.180 31.823 0.038 0.000 0.654 90 V HN 0.227 nan 8.190 nan 0.000 0.451 91 Y N -0.360 119.904 120.300 -0.060 0.000 2.145 91 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 91 Y C 2.552 178.401 175.900 -0.086 0.000 1.145 91 Y CA 1.790 59.849 58.100 -0.067 0.000 1.148 91 Y CB -0.083 38.339 38.460 -0.063 0.000 0.981 91 Y HN 0.105 nan 8.280 nan 0.000 0.507 92 M N 0.224 119.724 119.600 -0.166 0.000 2.279 92 M HA -0.181 4.298 4.480 -0.001 0.000 0.264 92 M C 1.576 177.731 176.300 -0.242 0.000 1.062 92 M CA 1.355 56.506 55.300 -0.247 0.000 1.099 92 M CB -1.365 31.174 32.600 -0.102 0.000 1.394 92 M HN 0.365 nan 8.290 nan 0.000 0.426 93 N N -0.252 118.337 118.700 -0.185 0.000 2.412 93 N HA -0.056 4.683 4.740 -0.001 0.000 0.184 93 N C 1.315 176.732 175.510 -0.155 0.000 1.101 93 N CA 1.214 54.165 53.050 -0.164 0.000 0.881 93 N CB 0.385 38.785 38.487 -0.144 0.000 0.969 93 N HN 0.479 nan 8.380 nan 0.000 0.459 94 T N -2.955 111.479 114.554 -0.199 0.000 3.478 94 T HA 0.182 4.531 4.350 -0.001 0.000 0.223 94 T C 1.542 176.090 174.700 -0.253 0.000 0.958 94 T CA -0.092 61.907 62.100 -0.167 0.000 1.324 94 T CB -0.416 68.393 68.868 -0.099 0.000 1.262 94 T HN -0.033 nan 8.240 nan 0.000 0.379 95 L N 1.549 122.539 121.223 -0.389 0.000 2.446 95 L HA 0.411 4.750 4.340 -0.001 0.000 0.219 95 L C 1.575 178.032 176.870 -0.688 0.000 1.116 95 L CA 0.170 54.753 54.840 -0.429 0.000 0.844 95 L CB -0.296 41.608 42.059 -0.257 0.000 0.970 95 L HN 0.534 nan 8.230 nan 0.000 0.457 96 G N -1.726 106.542 108.800 -0.886 0.000 2.488 96 G HA2 0.355 4.314 3.960 -0.001 0.000 0.318 96 G HA3 0.355 4.314 3.960 -0.001 0.000 0.318 96 G C -0.954 173.541 174.900 -0.675 0.000 1.188 96 G CA -0.399 44.216 45.100 -0.807 0.000 0.944 96 G HN 0.128 nan 8.290 nan 0.000 0.495 97 H N 1.057 120.045 119.070 -0.137 0.000 2.718 97 H HA 0.301 4.856 4.556 -0.001 0.000 0.295 97 H C -2.012 173.273 175.328 -0.072 0.000 1.051 97 H CA -1.338 54.656 56.048 -0.090 0.000 1.260 97 H CB 0.842 30.568 29.762 -0.060 0.000 1.403 97 H HN 0.270 nan 8.280 nan 0.000 0.488 98 P HA 0.145 nan 4.420 nan 0.000 0.272 98 P C 0.893 178.197 177.300 0.007 0.000 1.223 98 P CA -0.364 62.727 63.100 -0.014 0.000 0.784 98 P CB 0.948 32.618 31.700 -0.049 0.000 0.923 99 G N 0.512 109.312 108.800 -0.000 0.000 2.535 99 G HA2 0.062 4.021 3.960 -0.001 0.000 0.282 99 G HA3 0.062 4.021 3.960 -0.001 0.000 0.282 99 G C 0.304 175.200 174.900 -0.006 0.000 1.350 99 G CA -0.369 44.732 45.100 0.001 0.000 1.039 99 G HN 0.370 nan 8.290 nan 0.000 0.509 100 D N -1.058 119.339 120.400 -0.005 0.000 2.224 100 D HA 0.003 4.642 4.640 -0.001 0.000 0.205 100 D C 0.841 177.135 176.300 -0.010 0.000 0.965 100 D CA 0.707 54.703 54.000 -0.006 0.000 0.852 100 D CB 0.142 40.940 40.800 -0.004 0.000 0.947 100 D HN -0.000 nan 8.370 nan 0.000 0.494 101 L N 1.141 122.358 121.223 -0.009 0.000 2.296 101 L HA 0.391 4.730 4.340 -0.001 0.000 0.286 101 L C -0.396 176.463 176.870 -0.019 0.000 1.023 101 L CA -0.535 54.298 54.840 -0.011 0.000 0.812 101 L CB 2.051 44.107 42.059 -0.005 0.000 1.223 101 L HN -0.271 nan 8.230 nan 0.000 0.421 102 I N 5.327 125.880 120.570 -0.029 0.000 2.306 102 I HA 0.338 4.507 4.170 -0.001 0.000 0.288 102 I C -0.493 175.605 176.117 -0.032 0.000 1.036 102 I CA -0.047 61.229 61.300 -0.040 0.000 1.221 102 I CB 0.856 38.817 38.000 -0.065 0.000 1.385 102 I HN 0.354 nan 8.210 nan 0.000 0.472 103 L N 5.598 126.808 121.223 -0.021 0.000 2.362 103 L HA 0.679 5.018 4.340 -0.001 0.000 0.271 103 L C 0.390 177.257 176.870 -0.005 0.000 1.002 103 L CA -1.001 53.833 54.840 -0.010 0.000 0.818 103 L CB 1.915 43.973 42.059 -0.002 0.000 1.298 103 L HN 0.576 nan 8.230 nan 0.000 0.420 104 A N 1.738 124.561 122.820 0.004 0.000 2.546 104 A HA 0.450 4.769 4.320 -0.001 0.000 0.243 104 A C 0.638 178.228 177.584 0.010 0.000 1.063 104 A CA 0.327 52.375 52.037 0.019 0.000 0.757 104 A CB -0.004 19.013 19.000 0.028 0.000 0.991 104 A HN 0.824 nan 8.150 nan 0.000 0.503 105 G N 1.264 110.078 108.800 0.025 0.000 2.572 105 G HA2 0.377 4.337 3.960 -0.001 0.000 0.261 105 G HA3 0.377 4.337 3.960 -0.001 0.000 0.261 105 G C 1.010 175.931 174.900 0.034 0.000 1.197 105 G CA -0.537 44.580 45.100 0.028 0.000 0.870 105 G HN 0.600 nan 8.290 nan 0.000 0.548 106 M N 0.030 119.656 119.600 0.043 0.000 2.113 106 M HA -0.188 4.291 4.480 -0.001 0.000 0.255 106 M C 2.228 178.573 176.300 0.074 0.000 1.073 106 M CA 1.836 57.175 55.300 0.064 0.000 1.091 106 M CB -1.199 31.445 32.600 0.074 0.000 1.309 106 M HN 0.910 nan 8.290 nan 0.000 0.407 107 E N -0.527 119.725 120.200 0.087 0.000 2.049 107 E HA -0.236 4.113 4.350 -0.001 0.000 0.198 107 E C 1.749 178.427 176.600 0.130 0.000 1.007 107 E CA 2.732 59.205 56.400 0.121 0.000 0.809 107 E CB -0.140 29.654 29.700 0.157 0.000 0.749 107 E HN 0.653 nan 8.360 nan 0.000 0.450 108 T N -1.594 113.046 114.554 0.144 0.000 2.951 108 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 108 T C 1.648 176.352 174.700 0.007 0.000 1.073 108 T CA 1.185 63.373 62.100 0.147 0.000 1.134 108 T CB -0.188 68.830 68.868 0.250 0.000 0.884 108 T HN 0.133 nan 8.240 nan 0.000 0.479 109 K N 0.748 121.115 120.400 -0.055 0.000 2.103 109 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 109 K C 2.448 178.970 176.600 -0.130 0.000 1.048 109 K CA 1.723 57.866 56.287 -0.239 0.000 0.930 109 K CB -0.148 32.099 32.500 -0.422 0.000 0.716 109 K HN 0.361 nan 8.250 nan 0.000 0.444 110 E N 0.379 120.592 120.200 0.022 0.000 2.046 110 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 110 E C 1.929 178.514 176.600 -0.026 0.000 0.982 110 E CA 1.191 57.638 56.400 0.078 0.000 0.800 110 E CB 0.017 29.769 29.700 0.087 0.000 0.756 110 E HN 0.226 nan 8.360 nan 0.000 0.449 111 V N -1.628 118.230 119.914 -0.093 0.000 2.515 111 V HA -0.156 3.963 4.120 -0.001 0.000 0.250 111 V C 2.059 178.015 176.094 -0.230 0.000 1.058 111 V CA 1.505 63.677 62.300 -0.214 0.000 1.064 111 V CB -0.576 30.994 31.823 -0.421 0.000 0.675 111 V HN 0.101 nan 8.190 nan 0.000 0.461 112 V N 1.479 121.269 119.914 -0.206 0.000 2.270 112 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 112 V C 2.653 178.650 176.094 -0.163 0.000 1.043 112 V CA 2.713 64.863 62.300 -0.250 0.000 1.014 112 V CB -1.155 30.487 31.823 -0.301 0.000 0.645 112 V HN 0.640 nan 8.190 nan 0.000 0.447 113 N N 0.282 118.938 118.700 -0.073 0.000 2.149 113 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 113 N C 1.715 177.216 175.510 -0.015 0.000 1.019 113 N CA 1.530 54.592 53.050 0.020 0.000 0.857 113 N CB -0.340 38.275 38.487 0.213 0.000 0.997 113 N HN 0.444 nan 8.380 nan 0.000 0.426 114 A N 0.341 123.129 122.820 -0.054 0.000 1.940 114 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 114 A C 1.906 179.409 177.584 -0.135 0.000 1.176 114 A CA 1.478 53.464 52.037 -0.085 0.000 0.631 114 A CB -0.486 18.448 19.000 -0.110 0.000 0.814 114 A HN 0.357 nan 8.150 nan 0.000 0.446 115 N N -0.310 118.267 118.700 -0.204 0.000 2.354 115 N HA -0.086 4.653 4.740 -0.001 0.000 0.179 115 N C 1.638 177.086 175.510 -0.103 0.000 1.021 115 N CA 1.270 54.172 53.050 -0.247 0.000 0.887 115 N CB -0.735 37.530 38.487 -0.370 0.000 0.974 115 N HN 0.541 nan 8.380 nan 0.000 0.437 116 C N 1.464 120.726 119.300 -0.062 0.000 2.413 116 C HA -0.079 4.380 4.460 -0.001 0.000 0.276 116 C C 2.534 177.563 174.990 0.065 0.000 1.236 116 C CA 0.560 59.600 59.018 0.036 0.000 1.735 116 C CB -0.731 27.027 27.740 0.031 0.000 2.031 116 C HN 0.487 nan 8.230 nan 0.000 0.474 117 K N 1.297 121.709 120.400 0.021 0.000 2.057 117 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 117 K C 2.285 178.891 176.600 0.009 0.000 1.049 117 K CA 1.564 57.865 56.287 0.023 0.000 0.931 117 K CB -0.396 32.107 32.500 0.005 0.000 0.714 117 K HN 0.487 nan 8.250 nan 0.000 0.440 118 A N 0.596 123.409 122.820 -0.013 0.000 1.986 118 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 118 A C 2.105 179.681 177.584 -0.014 0.000 1.171 118 A CA 1.697 53.741 52.037 0.012 0.000 0.640 118 A CB -0.616 18.423 19.000 0.066 0.000 0.811 118 A HN 0.458 nan 8.150 nan 0.000 0.451 119 C N -2.509 116.734 119.300 -0.095 0.000 3.230 119 C HA 0.292 4.752 4.460 -0.001 0.000 0.300 119 C C 0.879 175.617 174.990 -0.420 0.000 1.292 119 C CA -0.305 58.554 59.018 -0.266 0.000 1.707 119 C CB -0.666 26.846 27.740 -0.380 0.000 2.181 119 C HN 0.643 nan 8.230 nan 0.000 0.655 120 H N -0.175 118.900 119.070 0.009 0.000 2.562 120 H HA 0.176 4.731 4.556 -0.002 0.000 0.249 120 H C 1.219 176.546 175.328 -0.002 0.000 1.195 120 H CA 0.053 56.099 56.048 -0.003 0.000 0.938 120 H CB 0.051 29.799 29.762 -0.023 0.000 1.891 120 H HN 0.203 nan 8.280 nan 0.000 0.595 121 T N 0.958 115.551 114.554 0.065 0.000 2.701 121 T HA -0.098 4.252 4.350 -0.001 0.000 0.263 121 T C 2.255 176.983 174.700 0.047 0.000 1.040 121 T CA 0.810 62.938 62.100 0.047 0.000 1.147 121 T CB 0.138 69.020 68.868 0.022 0.000 0.865 121 T HN 0.165 nan 8.240 nan 0.000 0.426 122 M N 1.335 120.959 119.600 0.041 0.000 2.267 122 M HA -0.051 4.429 4.480 -0.001 0.000 0.263 122 M C 2.395 178.719 176.300 0.041 0.000 1.063 122 M CA 1.334 56.654 55.300 0.034 0.000 1.090 122 M CB -1.828 30.788 32.600 0.026 0.000 1.392 122 M HN 0.195 nan 8.290 nan 0.000 0.422 123 T N 0.781 115.370 114.554 0.059 0.000 2.915 123 T HA -0.054 4.295 4.350 -0.001 0.000 0.269 123 T C 1.499 176.223 174.700 0.042 0.000 1.071 123 T CA 1.008 63.138 62.100 0.051 0.000 1.132 123 T CB -0.093 68.809 68.868 0.057 0.000 0.878 123 T HN 0.406 nan 8.240 nan 0.000 0.479 124 N N 0.842 119.569 118.700 0.045 0.000 2.184 124 N HA 0.080 4.820 4.740 -0.001 0.000 0.206 124 N C 1.744 177.271 175.510 0.028 0.000 1.151 124 N CA 0.207 53.280 53.050 0.038 0.000 0.878 124 N CB 0.816 39.331 38.487 0.045 0.000 1.014 124 N HN 0.308 nan 8.380 nan 0.000 0.512 125 V N -0.554 119.375 119.914 0.025 0.000 2.688 125 V HA -0.109 4.010 4.120 -0.001 0.000 0.256 125 V C 1.220 177.322 176.094 0.014 0.000 1.084 125 V CA 1.506 63.817 62.300 0.018 0.000 1.103 125 V CB -0.397 31.435 31.823 0.015 0.000 0.688 125 V HN 0.192 nan 8.190 nan 0.000 0.480 126 E N -0.417 119.792 120.200 0.014 0.000 2.558 126 E HA 0.457 4.806 4.350 -0.001 0.000 0.205 126 E C -0.621 175.985 176.600 0.010 0.000 1.006 126 E CA -0.025 56.381 56.400 0.011 0.000 0.961 126 E CB 1.603 31.309 29.700 0.010 0.000 1.044 126 E HN 0.450 nan 8.360 nan 0.000 0.465 127 V N 1.050 120.972 119.914 0.012 0.000 2.711 127 V HA 0.276 4.396 4.120 -0.001 0.000 0.304 127 V C -0.437 175.663 176.094 0.011 0.000 1.097 127 V CA -0.563 61.744 62.300 0.011 0.000 0.906 127 V CB 1.850 33.682 31.823 0.016 0.000 1.015 127 V HN 0.182 nan 8.190 nan 0.000 0.427 128 A N 3.242 126.066 122.820 0.006 0.000 2.810 128 A HA 0.215 4.534 4.320 -0.001 0.000 0.247 128 A C 1.669 179.255 177.584 0.003 0.000 1.576 128 A CA 0.585 52.623 52.037 0.003 0.000 1.294 128 A CB -0.604 18.395 19.000 -0.002 0.000 0.976 128 A HN 1.172 nan 8.150 nan 0.000 0.631 129 S N -0.606 115.101 115.700 0.012 0.000 2.440 129 S HA -0.191 4.278 4.470 -0.001 0.000 0.238 129 S C 1.643 176.251 174.600 0.012 0.000 1.010 129 S CA 1.419 59.630 58.200 0.018 0.000 0.972 129 S CB -0.487 62.735 63.200 0.036 0.000 0.774 129 S HN 0.634 nan 8.310 nan 0.000 0.501 130 M N 0.715 120.318 119.600 0.005 0.000 2.492 130 M HA 0.075 4.554 4.480 -0.001 0.000 0.262 130 M C 1.587 177.871 176.300 -0.027 0.000 1.090 130 M CA 0.880 56.175 55.300 -0.008 0.000 1.110 130 M CB 0.038 32.634 32.600 -0.007 0.000 1.407 130 M HN 0.276 nan 8.290 nan 0.000 0.470 131 E N -0.454 119.733 120.200 -0.022 0.000 2.364 131 E HA 0.100 4.449 4.350 -0.001 0.000 0.196 131 E C 1.834 178.415 176.600 -0.031 0.000 0.990 131 E CA 0.629 57.011 56.400 -0.030 0.000 0.886 131 E CB -0.001 29.686 29.700 -0.021 0.000 0.866 131 E HN 0.419 nan 8.360 nan 0.000 0.493 132 A N 2.387 125.194 122.820 -0.022 0.000 1.824 132 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 132 A C 1.237 178.804 177.584 -0.028 0.000 1.209 132 A CA 1.053 53.078 52.037 -0.020 0.000 0.614 132 A CB -0.072 18.921 19.000 -0.012 0.000 0.852 132 A HN -0.044 nan 8.150 nan 0.000 0.447 133 K N -0.633 119.752 120.400 -0.025 0.000 2.095 133 K HA 0.303 4.623 4.320 -0.001 0.000 0.252 133 K C 0.553 177.102 176.600 -0.085 0.000 0.977 133 K CA -0.512 55.756 56.287 -0.032 0.000 0.900 133 K CB 1.258 33.760 32.500 0.003 0.000 1.060 133 K HN 0.354 nan 8.250 nan 0.000 0.449 134 K N 0.394 120.702 120.400 -0.154 0.000 2.057 134 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 134 K C -0.173 176.098 176.600 -0.548 0.000 1.049 134 K CA 1.585 57.633 56.287 -0.399 0.000 0.931 134 K CB 0.167 32.328 32.500 -0.566 0.000 0.714 134 K HN 0.439 nan 8.250 nan 0.000 0.440 135 Y N -1.797 118.508 120.300 0.008 0.000 2.499 135 Y HA 0.168 4.718 4.550 0.000 0.000 0.347 135 Y C 1.273 177.188 175.900 0.025 0.000 0.987 135 Y CA -1.529 56.577 58.100 0.010 0.000 1.044 135 Y CB 1.276 39.740 38.460 0.007 0.000 1.245 135 Y HN -0.082 nan 8.280 nan 0.000 0.461 136 C N -0.333 119.085 119.300 0.196 0.000 2.391 136 C HA -0.231 4.228 4.460 -0.001 0.000 0.276 136 C C 2.470 177.579 174.990 0.198 0.000 1.217 136 C CA 2.122 61.245 59.018 0.176 0.000 1.766 136 C CB -1.421 26.401 27.740 0.136 0.000 2.046 136 C HN 1.040 nan 8.230 nan 0.000 0.475 137 T N -1.353 113.300 114.554 0.166 0.000 3.163 137 T HA -0.090 4.260 4.350 -0.001 0.000 0.260 137 T C 0.845 175.606 174.700 0.103 0.000 1.156 137 T CA 1.246 63.419 62.100 0.122 0.000 1.072 137 T CB -0.436 68.463 68.868 0.050 0.000 0.937 137 T HN 0.504 nan 8.240 nan 0.000 0.528 138 D N 0.224 120.696 120.400 0.120 0.000 2.348 138 D HA 0.073 4.712 4.640 -0.001 0.000 0.216 138 D C 1.637 177.949 176.300 0.019 0.000 0.970 138 D CA 0.350 54.398 54.000 0.079 0.000 0.889 138 D CB -0.022 40.833 40.800 0.092 0.000 0.912 138 D HN 0.507 nan 8.370 nan 0.000 0.524 139 C N -0.561 118.733 119.300 -0.010 0.000 2.393 139 C HA 0.065 4.525 4.460 -0.001 0.000 0.332 139 C C 1.216 176.087 174.990 -0.197 0.000 1.423 139 C CA -0.222 58.712 59.018 -0.140 0.000 2.097 139 C CB -0.315 27.277 27.740 -0.247 0.000 2.274 139 C HN 0.346 nan 8.230 nan 0.000 0.570 140 H N 1.723 120.798 119.070 0.007 0.000 2.970 140 H HA 0.161 4.716 4.556 -0.002 0.000 0.226 140 H C 1.185 176.517 175.328 0.007 0.000 1.909 140 H CA 0.145 56.194 56.048 0.001 0.000 1.388 140 H CB -0.089 29.668 29.762 -0.009 0.000 1.773 140 H HN 0.462 nan 8.280 nan 0.000 0.559 141 R N 0.658 121.191 120.500 0.055 0.000 2.096 141 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 141 R C 1.547 177.878 176.300 0.050 0.000 1.127 141 R CA 0.850 56.977 56.100 0.045 0.000 0.968 141 R CB 0.229 30.543 30.300 0.023 0.000 0.861 141 R HN 0.365 nan 8.270 nan 0.000 0.440 142 N N -0.091 118.642 118.700 0.055 0.000 2.463 142 N HA -0.052 4.688 4.740 -0.001 0.000 0.181 142 N C 1.355 176.892 175.510 0.046 0.000 1.078 142 N CA 0.557 53.638 53.050 0.052 0.000 0.902 142 N CB 0.325 38.840 38.487 0.047 0.000 0.970 142 N HN 0.035 nan 8.380 nan 0.000 0.451 143 V N 0.890 120.836 119.914 0.054 0.000 2.759 143 V HA -0.142 3.977 4.120 -0.001 0.000 0.256 143 V C 1.545 177.581 176.094 -0.096 0.000 1.080 143 V CA 0.967 63.277 62.300 0.018 0.000 1.101 143 V CB -0.500 31.346 31.823 0.039 0.000 0.698 143 V HN 0.332 nan 8.190 nan 0.000 0.477 144 Q N 0.588 120.368 119.800 -0.032 0.000 3.223 144 Q HA -0.013 4.327 4.340 -0.001 0.000 0.299 144 Q C -0.033 176.014 176.000 0.079 0.000 1.385 144 Q CA -0.152 55.652 55.803 0.001 0.000 0.942 144 Q CB -0.747 28.020 28.738 0.049 0.000 1.748 144 Q HN 0.688 nan 8.270 nan 0.000 0.523 145 H N 1.461 120.576 119.070 0.074 0.000 2.690 145 H HA -0.246 4.309 4.556 -0.001 0.000 0.309 145 H C 0.155 175.518 175.328 0.057 0.000 1.138 145 H CA 1.208 57.301 56.048 0.076 0.000 1.142 145 H CB -1.510 28.291 29.762 0.065 0.000 1.410 145 H HN 0.786 nan 8.280 nan 0.000 0.409 146 M N -1.284 118.381 119.600 0.108 0.000 2.360 146 M HA -0.311 4.168 4.480 -0.001 0.000 0.202 146 M C 1.722 178.067 176.300 0.074 0.000 0.390 146 M CA 1.568 56.916 55.300 0.080 0.000 0.470 146 M CB -0.537 32.108 32.600 0.076 0.000 1.637 146 M HN 0.605 nan 8.290 nan 0.000 0.885 147 R N -1.088 119.458 120.500 0.076 0.000 2.193 147 R HA -0.125 4.215 4.340 -0.001 0.000 0.229 147 R C 1.448 177.774 176.300 0.043 0.000 1.110 147 R CA 1.524 57.661 56.100 0.063 0.000 0.988 147 R CB -0.169 30.167 30.300 0.061 0.000 0.871 147 R HN 0.441 nan 8.270 nan 0.000 0.458 148 M N 1.281 120.904 119.600 0.039 0.000 2.349 148 M HA 0.107 4.586 4.480 -0.001 0.000 0.266 148 M C 0.504 176.819 176.300 0.025 0.000 1.076 148 M CA 0.821 56.138 55.300 0.028 0.000 1.126 148 M CB -0.352 32.263 32.600 0.024 0.000 1.392 148 M HN 0.043 nan 8.290 nan 0.000 0.440 149 K N 0.906 121.324 120.400 0.029 0.000 2.319 149 K HA 0.158 4.477 4.320 -0.001 0.000 0.265 149 K C -2.204 174.410 176.600 0.023 0.000 1.000 149 K CA -1.475 54.827 56.287 0.025 0.000 0.943 149 K CB -0.247 32.270 32.500 0.029 0.000 0.950 149 K HN -0.031 nan 8.250 nan 0.000 0.485 150 P HA -0.085 nan 4.420 nan 0.000 0.266 150 P C 0.866 178.176 177.300 0.017 0.000 1.193 150 P CA -0.053 63.056 63.100 0.015 0.000 0.770 150 P CB 0.367 32.075 31.700 0.013 0.000 0.836 151 I N 1.851 122.430 120.570 0.015 0.000 2.145 151 I HA -0.284 3.885 4.170 -0.001 0.000 0.244 151 I C 2.121 178.246 176.117 0.014 0.000 1.075 151 I CA 2.598 63.906 61.300 0.014 0.000 1.332 151 I CB -1.693 36.313 38.000 0.010 0.000 1.033 151 I HN 0.437 nan 8.210 nan 0.000 0.410 152 S N 0.228 115.935 115.700 0.012 0.000 2.493 152 S HA -0.145 4.324 4.470 -0.001 0.000 0.243 152 S C 1.683 176.291 174.600 0.014 0.000 0.991 152 S CA 1.508 59.715 58.200 0.011 0.000 0.957 152 S CB -0.980 62.225 63.200 0.009 0.000 0.756 152 S HN 0.643 nan 8.310 nan 0.000 0.521 153 T N -2.043 112.522 114.554 0.017 0.000 3.144 153 T HA 0.389 4.738 4.350 -0.001 0.000 0.249 153 T C 1.293 176.008 174.700 0.026 0.000 1.089 153 T CA -0.371 61.741 62.100 0.020 0.000 0.989 153 T CB -0.028 68.853 68.868 0.022 0.000 0.992 153 T HN 0.511 nan 8.240 nan 0.000 0.540 154 R N -0.465 120.050 120.500 0.025 0.000 2.573 154 R HA 0.426 4.765 4.340 -0.001 0.000 0.224 154 R C 0.007 176.320 176.300 0.021 0.000 0.904 154 R CA -0.099 56.019 56.100 0.029 0.000 0.995 154 R CB 0.897 31.217 30.300 0.033 0.000 1.430 154 R HN 0.341 nan 8.270 nan 0.000 0.631 155 E N 0.852 121.061 120.200 0.016 0.000 2.321 155 E HA 0.364 4.713 4.350 -0.001 0.000 0.278 155 E C -1.411 175.195 176.600 0.010 0.000 0.902 155 E CA -0.759 55.648 56.400 0.011 0.000 0.758 155 E CB 2.371 32.077 29.700 0.009 0.000 1.213 155 E HN -0.021 nan 8.360 nan 0.000 0.426 156 V N -0.151 119.769 119.914 0.010 0.000 3.156 156 V HA 0.978 5.097 4.120 -0.001 0.000 0.311 156 V C -0.140 175.958 176.094 0.006 0.000 1.208 156 V CA -0.652 61.651 62.300 0.006 0.000 1.063 156 V CB 1.129 32.954 31.823 0.004 0.000 1.098 156 V HN 0.772 nan 8.190 nan 0.000 0.452 157 A N 0.113 122.933 122.820 0.001 0.000 2.280 157 A HA 0.579 4.898 4.320 -0.001 0.000 0.268 157 A C -0.017 177.561 177.584 -0.010 0.000 1.111 157 A CA -0.288 51.748 52.037 -0.002 0.000 0.814 157 A CB -0.158 18.837 19.000 -0.007 0.000 1.093 157 A HN 0.967 nan 8.150 nan 0.000 0.498 158 D N 0.000 120.388 120.400 -0.020 0.000 6.856 158 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 158 D CA 0.000 53.964 54.000 -0.061 0.000 0.868 158 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683