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 2qtg_1_B DATA FIRST_RESID 23 DATA SEQUENCE LRPISSVVFV IAMQAEALPL VNKFGLSETT DSPLGKGLPW VLYHGVHKDL DATA SEQUENCE RINVVCPGRD AALGIDSVGT VPASLITFAS IQALKPDIII NAGTCGGFKV DATA SEQUENCE KGANIGDVFL VSDVVFHDRR IPIPMFDLYG VGLRQAFSTP NLLKELNLKI DATA SEQUENCE GRLSTGDSLD MSTQDETLII ANDATLKDME GAAVAYVADL LKIPVVFLKA DATA SEQUENCE VTDLVDGDKP TAEEFLQNLT VVTAALEGTA TKVINFINGR NLSDL 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.869 176.870 -0.002 0.000 1.165 23 L CA 0.000 54.845 54.840 0.008 0.000 0.813 23 L CB 0.000 42.068 42.059 0.015 0.000 0.961 24 R N 0.160 120.654 120.500 -0.009 0.000 2.531 24 R HA 0.816 5.150 4.340 -0.010 0.000 0.273 24 R C -2.539 173.749 176.300 -0.020 0.000 1.070 24 R CA -1.288 54.803 56.100 -0.015 0.000 1.112 24 R CB -1.099 29.190 30.300 -0.019 0.000 1.049 24 R HN 0.504 nan 8.270 nan 0.000 0.508 25 P HA 0.239 nan 4.420 nan 0.000 0.276 25 P C -0.347 176.933 177.300 -0.033 0.000 1.230 25 P CA -0.458 62.627 63.100 -0.026 0.000 0.776 25 P CB 0.324 32.009 31.700 -0.025 0.000 0.888 26 I N 1.674 122.221 120.570 -0.039 0.000 2.906 26 I HA -0.150 4.014 4.170 -0.010 0.000 0.301 26 I C 1.332 177.425 176.117 -0.041 0.000 1.221 26 I CA 1.111 62.380 61.300 -0.053 0.000 1.435 26 I CB 0.020 37.985 38.000 -0.059 0.000 1.345 26 I HN 0.457 nan 8.210 nan 0.000 0.558 27 S N 2.081 117.755 115.700 -0.044 0.000 2.604 27 S HA 0.171 4.635 4.470 -0.010 0.000 0.235 27 S C 0.430 175.013 174.600 -0.028 0.000 1.043 27 S CA -0.302 57.880 58.200 -0.030 0.000 0.997 27 S CB 0.687 63.872 63.200 -0.026 0.000 0.956 27 S HN 0.588 nan 8.310 nan 0.000 0.535 28 S N 0.841 116.513 115.700 -0.048 0.000 2.668 28 S HA 0.658 5.122 4.470 -0.010 0.000 0.277 28 S C -1.357 173.194 174.600 -0.082 0.000 1.170 28 S CA -0.413 57.758 58.200 -0.048 0.000 0.994 28 S CB 1.515 64.687 63.200 -0.046 0.000 1.051 28 S HN 0.237 nan 8.310 nan 0.000 0.484 29 V N 4.860 124.727 119.914 -0.078 0.000 2.495 29 V HA 0.646 4.760 4.120 -0.010 0.000 0.298 29 V C -0.466 175.562 176.094 -0.110 0.000 1.031 29 V CA -0.683 61.530 62.300 -0.145 0.000 0.871 29 V CB 1.851 33.565 31.823 -0.182 0.000 0.988 29 V HN 0.695 nan 8.190 nan 0.000 0.432 30 V N 4.878 124.690 119.914 -0.169 0.000 2.409 30 V HA 0.491 4.605 4.120 -0.010 0.000 0.291 30 V C -0.667 175.318 176.094 -0.181 0.000 1.020 30 V CA -0.465 61.780 62.300 -0.092 0.000 0.848 30 V CB 1.548 33.326 31.823 -0.075 0.000 0.990 30 V HN 0.668 nan 8.190 nan 0.000 0.430 31 F N 3.702 123.615 119.950 -0.062 0.000 2.404 31 F HA 0.489 5.009 4.527 -0.011 0.000 0.345 31 F C 0.305 176.080 175.800 -0.042 0.000 1.110 31 F CA -0.386 57.579 58.000 -0.058 0.000 1.130 31 F CB 1.680 40.654 39.000 -0.043 0.000 1.129 31 F HN 0.167 nan 8.300 nan 0.000 0.500 32 V N 6.122 126.098 119.914 0.104 0.000 2.328 32 V HA 0.397 4.511 4.120 -0.010 0.000 0.278 32 V C -0.075 176.077 176.094 0.096 0.000 1.021 32 V CA -0.539 61.793 62.300 0.053 0.000 0.838 32 V CB 0.919 32.731 31.823 -0.019 0.000 0.999 32 V HN 0.510 nan 8.190 nan 0.000 0.447 33 I N 3.626 124.254 120.570 0.095 0.000 2.478 33 I HA 0.438 4.602 4.170 -0.010 0.000 0.287 33 I C 1.098 177.261 176.117 0.077 0.000 1.042 33 I CA -0.584 60.775 61.300 0.098 0.000 1.067 33 I CB 2.068 40.126 38.000 0.097 0.000 1.233 33 I HN 0.598 nan 8.210 nan 0.000 0.431 34 A N 6.972 129.837 122.820 0.076 0.000 1.969 34 A HA 0.140 4.454 4.320 -0.010 0.000 0.218 34 A C 0.958 178.593 177.584 0.084 0.000 1.169 34 A CA 1.157 53.235 52.037 0.068 0.000 0.635 34 A CB 0.029 19.069 19.000 0.067 0.000 0.810 34 A HN 0.674 nan 8.150 nan 0.000 0.445 35 M N -0.723 118.934 119.600 0.096 0.000 2.321 35 M HA 0.226 4.700 4.480 -0.010 0.000 0.315 35 M C 0.403 176.757 176.300 0.091 0.000 1.052 35 M CA -0.353 55.008 55.300 0.101 0.000 0.936 35 M CB 2.042 34.715 32.600 0.121 0.000 1.639 35 M HN 0.244 nan 8.290 nan 0.000 0.433 36 Q N 1.405 121.263 119.800 0.098 0.000 2.135 36 Q HA -0.171 4.163 4.340 -0.010 0.000 0.204 36 Q C 2.018 178.049 176.000 0.051 0.000 0.981 36 Q CA 1.969 57.833 55.803 0.102 0.000 0.856 36 Q CB -0.148 28.667 28.738 0.128 0.000 0.902 36 Q HN 0.949 nan 8.270 nan 0.000 0.425 37 A N 1.586 124.431 122.820 0.041 0.000 1.948 37 A HA -0.257 4.057 4.320 -0.010 0.000 0.220 37 A C 1.799 179.380 177.584 -0.005 0.000 1.177 37 A CA 1.754 53.797 52.037 0.011 0.000 0.636 37 A CB -0.441 18.564 19.000 0.007 0.000 0.815 37 A HN 0.398 nan 8.150 nan 0.000 0.449 38 E N -0.443 119.767 120.200 0.017 0.000 2.208 38 E HA 0.026 4.370 4.350 -0.010 0.000 0.193 38 E C 2.128 178.713 176.600 -0.025 0.000 0.988 38 E CA 0.700 57.106 56.400 0.010 0.000 0.828 38 E CB -0.206 29.523 29.700 0.049 0.000 0.763 38 E HN 0.646 nan 8.360 nan 0.000 0.478 39 A N 0.776 123.578 122.820 -0.029 0.000 1.935 39 A HA -0.028 4.286 4.320 -0.010 0.000 0.214 39 A C 2.087 179.564 177.584 -0.178 0.000 1.178 39 A CA 0.544 52.529 52.037 -0.085 0.000 0.640 39 A CB -0.299 18.693 19.000 -0.012 0.000 0.825 39 A HN 0.103 nan 8.150 nan 0.000 0.447 40 L N -0.237 120.893 121.223 -0.155 0.000 2.056 40 L HA -0.066 4.268 4.340 -0.010 0.000 0.207 40 L C -0.664 176.101 176.870 -0.174 0.000 1.078 40 L CA 1.385 56.098 54.840 -0.211 0.000 0.749 40 L CB -0.907 41.063 42.059 -0.148 0.000 0.901 40 L HN 0.217 nan 8.230 nan 0.000 0.433 41 P HA -0.207 nan 4.420 nan 0.000 0.218 41 P C 1.689 178.925 177.300 -0.107 0.000 1.148 41 P CA 1.141 64.180 63.100 -0.101 0.000 0.822 41 P CB 0.070 31.724 31.700 -0.076 0.000 0.784 42 L N -0.909 120.237 121.223 -0.129 0.000 2.156 42 L HA -0.069 4.265 4.340 -0.010 0.000 0.208 42 L C 2.142 178.965 176.870 -0.079 0.000 1.095 42 L CA 1.553 56.327 54.840 -0.111 0.000 0.770 42 L CB -1.066 40.839 42.059 -0.257 0.000 0.914 42 L HN -0.206 nan 8.230 nan 0.000 0.439 43 V N 0.263 120.058 119.914 -0.198 0.000 2.261 43 V HA -0.326 3.788 4.120 -0.010 0.000 0.246 43 V C 2.176 178.195 176.094 -0.125 0.000 1.047 43 V CA 2.216 64.373 62.300 -0.238 0.000 1.015 43 V CB -0.936 30.545 31.823 -0.570 0.000 0.642 43 V HN 0.568 nan 8.190 nan 0.000 0.446 44 N N 0.310 118.931 118.700 -0.131 0.000 2.007 44 N HA -0.310 4.424 4.740 -0.010 0.000 0.197 44 N C 1.890 177.339 175.510 -0.102 0.000 1.050 44 N CA 1.691 54.682 53.050 -0.097 0.000 0.856 44 N CB -0.326 38.103 38.487 -0.097 0.000 1.050 44 N HN 0.288 nan 8.380 nan 0.000 0.423 45 K N 0.714 121.035 120.400 -0.131 0.000 2.127 45 K HA -0.149 4.165 4.320 -0.010 0.000 0.212 45 K C 0.944 177.278 176.600 -0.444 0.000 1.050 45 K CA 1.635 57.755 56.287 -0.279 0.000 0.929 45 K CB -0.289 32.029 32.500 -0.302 0.000 0.715 45 K HN 0.215 nan 8.250 nan 0.000 0.457 46 F N -0.423 119.451 119.950 -0.126 0.000 2.664 46 F HA 0.297 4.818 4.527 -0.010 0.000 0.303 46 F C 1.073 176.837 175.800 -0.060 0.000 1.092 46 F CA 0.153 58.090 58.000 -0.104 0.000 1.305 46 F CB 0.398 39.317 39.000 -0.136 0.000 1.054 46 F HN 0.174 nan 8.300 nan 0.000 0.565 47 G N 2.249 111.068 108.800 0.032 0.000 2.412 47 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.297 47 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.297 47 G C 0.210 175.121 174.900 0.018 0.000 0.965 47 G CA -0.045 45.060 45.100 0.009 0.000 1.134 47 G HN 0.336 nan 8.290 nan 0.000 0.511 48 L N 0.158 121.388 121.223 0.013 0.000 2.436 48 L HA 0.536 4.870 4.340 -0.010 0.000 0.265 48 L C 1.087 177.934 176.870 -0.038 0.000 1.168 48 L CA -0.004 54.824 54.840 -0.020 0.000 0.815 48 L CB 1.123 43.192 42.059 0.018 0.000 1.109 48 L HN 0.470 nan 8.230 nan 0.000 0.462 49 S N -0.411 115.192 115.700 -0.161 0.000 2.568 49 S HA 0.318 4.782 4.470 -0.010 0.000 0.302 49 S C -0.640 173.986 174.600 0.044 0.000 1.082 49 S CA -1.012 57.148 58.200 -0.067 0.000 1.009 49 S CB 1.854 64.979 63.200 -0.124 0.000 1.069 49 S HN 0.620 nan 8.310 nan 0.000 0.500 50 E N 1.455 121.769 120.200 0.190 0.000 2.415 50 E HA 0.093 4.437 4.350 -0.010 0.000 0.260 50 E C -0.480 176.184 176.600 0.106 0.000 1.016 50 E CA -0.044 56.392 56.400 0.061 0.000 0.924 50 E CB 0.246 29.968 29.700 0.037 0.000 0.961 50 E HN 0.617 nan 8.360 nan 0.000 0.459 51 T N 3.758 118.389 114.554 0.128 0.000 2.908 51 T HA -0.037 4.307 4.350 -0.010 0.000 0.301 51 T C 1.221 175.944 174.700 0.038 0.000 1.019 51 T CA 0.672 62.850 62.100 0.131 0.000 1.152 51 T CB 0.668 69.571 68.868 0.058 0.000 0.966 51 T HN 0.689 nan 8.240 nan 0.000 0.540 52 T N -1.505 113.074 114.554 0.041 0.000 3.001 52 T HA 0.053 4.397 4.350 -0.010 0.000 0.251 52 T C 0.962 175.664 174.700 0.004 0.000 1.040 52 T CA -0.066 62.046 62.100 0.021 0.000 0.985 52 T CB 0.183 69.071 68.868 0.033 0.000 1.011 52 T HN 0.622 nan 8.240 nan 0.000 0.509 53 D N 1.003 121.400 120.400 -0.007 0.000 2.388 53 D HA 0.144 4.778 4.640 -0.010 0.000 0.221 53 D C 0.158 176.451 176.300 -0.011 0.000 1.133 53 D CA -0.292 53.701 54.000 -0.012 0.000 0.831 53 D CB -0.474 40.314 40.800 -0.020 0.000 0.962 53 D HN 0.221 nan 8.370 nan 0.000 0.502 54 S N 1.542 117.239 115.700 -0.006 0.000 3.477 54 S HA -0.130 4.334 4.470 -0.010 0.000 0.371 54 S C -1.280 173.326 174.600 0.010 0.000 0.965 54 S CA 0.546 58.746 58.200 0.000 0.000 1.239 54 S CB -0.970 62.218 63.200 -0.020 0.000 0.918 54 S HN 0.463 nan 8.310 nan 0.000 0.498 55 P HA -0.087 nan 4.420 nan 0.000 0.218 55 P C 1.213 178.542 177.300 0.048 0.000 1.148 55 P CA 0.958 64.068 63.100 0.017 0.000 0.822 55 P CB -0.058 31.644 31.700 0.003 0.000 0.784 56 L N -1.871 119.412 121.223 0.100 0.000 2.554 56 L HA 0.282 4.617 4.340 -0.010 0.000 0.226 56 L C 0.977 177.914 176.870 0.113 0.000 1.137 56 L CA 0.423 55.373 54.840 0.183 0.000 0.863 56 L CB -0.760 41.533 42.059 0.391 0.000 0.985 56 L HN 0.073 nan 8.230 nan 0.000 0.451 57 G N -0.369 108.437 108.800 0.011 0.000 2.350 57 G HA2 -0.040 3.914 3.960 -0.010 0.000 0.274 57 G HA3 -0.040 3.914 3.960 -0.010 0.000 0.274 57 G C -1.215 173.619 174.900 -0.110 0.000 1.621 57 G CA -0.855 44.202 45.100 -0.072 0.000 0.935 57 G HN -0.191 nan 8.290 nan 0.000 0.694 58 K N 0.586 120.936 120.400 -0.084 0.000 2.382 58 K HA 0.568 4.882 4.320 -0.010 0.000 0.275 58 K C 1.708 178.240 176.600 -0.114 0.000 1.009 58 K CA 1.383 57.623 56.287 -0.079 0.000 0.970 58 K CB 0.799 33.268 32.500 -0.052 0.000 0.934 58 K HN 2.639 nan 8.250 nan 0.000 0.479 59 G N 2.217 110.954 108.800 -0.106 0.000 2.184 59 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.264 59 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.264 59 G C 0.132 174.927 174.900 -0.176 0.000 0.975 59 G CA 0.534 45.565 45.100 -0.114 0.000 0.642 59 G HN 0.619 nan 8.290 nan 0.000 0.536 60 L N 0.926 121.986 121.223 -0.272 0.000 2.436 60 L HA 0.367 4.701 4.340 -0.010 0.000 0.265 60 L C -0.193 176.497 176.870 -0.299 0.000 1.168 60 L CA -1.454 53.102 54.840 -0.472 0.000 0.815 60 L CB 0.696 42.198 42.059 -0.928 0.000 1.109 60 L HN -0.025 nan 8.230 nan 0.000 0.462 61 P HA -0.027 nan 4.420 nan 0.000 0.249 61 P C -0.423 176.978 177.300 0.169 0.000 1.229 61 P CA 0.003 63.095 63.100 -0.012 0.000 0.788 61 P CB 0.140 31.871 31.700 0.051 0.000 1.072 62 W N 0.901 122.208 121.300 0.012 0.000 2.158 62 W HA 0.195 4.844 4.660 -0.018 0.000 0.339 62 W C 0.275 176.780 176.519 -0.024 0.000 1.294 62 W CA -0.602 56.749 57.345 0.009 0.000 1.231 62 W CB -0.053 29.418 29.460 0.018 0.000 1.143 62 W HN -0.325 nan 8.180 nan 0.000 0.571 63 V N 4.837 124.860 119.914 0.183 0.000 2.495 63 V HA 0.485 4.599 4.120 -0.010 0.000 0.298 63 V C -0.691 175.338 176.094 -0.108 0.000 1.031 63 V CA -1.043 61.242 62.300 -0.025 0.000 0.871 63 V CB 1.500 33.287 31.823 -0.060 0.000 0.988 63 V HN 0.315 nan 8.190 nan 0.000 0.432 64 L N 5.352 126.426 121.223 -0.248 0.000 2.410 64 L HA 0.708 5.042 4.340 -0.010 0.000 0.270 64 L C -1.624 175.047 176.870 -0.332 0.000 0.983 64 L CA -0.140 54.599 54.840 -0.169 0.000 0.822 64 L CB 1.901 43.959 42.059 -0.003 0.000 1.285 64 L HN 0.564 nan 8.230 nan 0.000 0.409 65 Y N 3.916 124.286 120.300 0.117 0.000 2.409 65 Y HA 0.685 5.229 4.550 -0.011 0.000 0.343 65 Y C -0.063 175.910 175.900 0.122 0.000 0.973 65 Y CA -0.665 57.489 58.100 0.090 0.000 1.064 65 Y CB 1.613 40.086 38.460 0.021 0.000 1.207 65 Y HN 0.643 nan 8.280 nan 0.000 0.452 66 H N -0.117 119.061 119.070 0.181 0.000 2.928 66 H HA 0.945 5.495 4.556 -0.010 0.000 0.371 66 H C -0.780 174.615 175.328 0.111 0.000 1.186 66 H CA -1.239 54.878 56.048 0.115 0.000 1.134 66 H CB 2.012 31.818 29.762 0.073 0.000 1.824 66 H HN 0.863 nan 8.280 nan 0.000 0.554 67 G N -0.401 108.483 108.800 0.139 0.000 2.342 67 G HA2 0.419 4.373 3.960 -0.010 0.000 0.297 67 G HA3 0.419 4.373 3.960 -0.010 0.000 0.297 67 G C -2.065 172.915 174.900 0.132 0.000 1.313 67 G CA -0.241 44.916 45.100 0.095 0.000 0.830 67 G HN 0.590 nan 8.290 nan 0.000 0.506 68 V N 0.434 120.429 119.914 0.135 0.000 2.668 68 V HA 0.616 4.730 4.120 -0.010 0.000 0.304 68 V C -1.420 174.786 176.094 0.188 0.000 1.071 68 V CA -0.621 61.757 62.300 0.130 0.000 0.894 68 V CB 1.957 33.839 31.823 0.098 0.000 1.008 68 V HN 1.082 nan 8.190 nan 0.000 0.425 69 H N 5.481 124.598 119.070 0.078 0.000 2.991 69 H HA 0.566 5.116 4.556 -0.010 0.000 0.304 69 H C 0.270 175.653 175.328 0.092 0.000 1.040 69 H CA -0.256 55.864 56.048 0.120 0.000 1.410 69 H CB 0.519 30.401 29.762 0.199 0.000 1.529 69 H HN 0.723 nan 8.280 nan 0.000 0.509 70 K N 1.712 121.900 120.400 -0.353 0.000 1.791 70 K HA -0.253 4.061 4.320 -0.010 0.000 0.140 70 K C 0.147 176.690 176.600 -0.095 0.000 1.312 70 K CA 1.706 57.835 56.287 -0.264 0.000 0.382 70 K CB -1.054 31.231 32.500 -0.357 0.000 0.635 70 K HN 0.632 nan 8.250 nan 0.000 0.838 71 D N 1.521 121.885 120.400 -0.061 0.000 2.392 71 D HA 0.048 4.682 4.640 -0.010 0.000 0.228 71 D C 0.237 176.539 176.300 0.004 0.000 1.003 71 D CA 0.993 54.980 54.000 -0.021 0.000 0.917 71 D CB -0.222 40.565 40.800 -0.021 0.000 0.890 71 D HN 0.120 nan 8.370 nan 0.000 0.532 72 L N 0.447 121.690 121.223 0.032 0.000 2.362 72 L HA 0.351 4.685 4.340 -0.010 0.000 0.275 72 L C 0.404 177.308 176.870 0.056 0.000 0.998 72 L CA -0.880 53.986 54.840 0.044 0.000 0.820 72 L CB 2.766 44.865 42.059 0.066 0.000 1.270 72 L HN -0.310 nan 8.230 nan 0.000 0.415 73 R N 3.436 123.957 120.500 0.035 0.000 2.340 73 R HA 0.533 4.867 4.340 -0.010 0.000 0.300 73 R C -1.099 175.226 176.300 0.042 0.000 1.069 73 R CA -0.252 55.877 56.100 0.047 0.000 0.984 73 R CB 0.568 30.888 30.300 0.034 0.000 1.003 73 R HN 0.561 nan 8.270 nan 0.000 0.459 74 I N 4.477 125.084 120.570 0.062 0.000 2.389 74 I HA 0.291 4.455 4.170 -0.010 0.000 0.288 74 I C -0.393 175.787 176.117 0.105 0.000 0.999 74 I CA -0.690 60.643 61.300 0.054 0.000 1.129 74 I CB 1.743 39.722 38.000 -0.035 0.000 1.288 74 I HN 0.527 nan 8.210 nan 0.000 0.444 75 N N 5.250 124.025 118.700 0.124 0.000 2.269 75 N HA 0.611 5.346 4.740 -0.010 0.000 0.304 75 N C -1.288 174.342 175.510 0.200 0.000 1.072 75 N CA -0.470 52.673 53.050 0.155 0.000 0.802 75 N CB 3.288 41.840 38.487 0.109 0.000 1.348 75 N HN 0.152 nan 8.380 nan 0.000 0.484 76 V N 1.726 121.773 119.914 0.222 0.000 2.483 76 V HA 0.360 4.474 4.120 -0.010 0.000 0.297 76 V C -0.352 175.882 176.094 0.234 0.000 1.027 76 V CA -0.775 61.670 62.300 0.243 0.000 0.855 76 V CB 2.080 34.017 31.823 0.190 0.000 0.995 76 V HN 0.346 nan 8.190 nan 0.000 0.424 77 V N 5.239 125.244 119.914 0.151 0.000 2.555 77 V HA 0.678 4.792 4.120 -0.010 0.000 0.302 77 V C -0.497 175.634 176.094 0.061 0.000 1.038 77 V CA -0.082 62.263 62.300 0.076 0.000 0.887 77 V CB 1.642 33.461 31.823 -0.007 0.000 0.991 77 V HN 1.070 nan 8.190 nan 0.000 0.434 78 C N 7.286 126.622 119.300 0.060 0.000 2.707 78 C HA 0.537 4.991 4.460 -0.010 0.000 0.313 78 C C -1.395 173.603 174.990 0.013 0.000 1.209 78 C CA -0.908 58.146 59.018 0.061 0.000 1.635 78 C CB 2.309 30.134 27.740 0.142 0.000 2.206 78 C HN 0.773 nan 8.230 nan 0.000 0.485 79 P HA 0.119 nan 4.420 nan 0.000 0.229 79 P C 0.781 178.244 177.300 0.272 0.000 1.160 79 P CA 1.705 64.820 63.100 0.026 0.000 0.777 79 P CB 0.176 31.889 31.700 0.020 0.000 0.814 80 G N 1.530 110.442 108.800 0.188 0.000 2.750 80 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.228 80 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.228 80 G C -0.382 174.606 174.900 0.147 0.000 1.367 80 G CA -0.235 44.970 45.100 0.175 0.000 0.871 80 G HN 0.652 nan 8.290 nan 0.000 0.560 81 R N 0.431 121.001 120.500 0.117 0.000 2.441 81 R HA 0.499 4.833 4.340 -0.010 0.000 0.284 81 R C -0.230 176.122 176.300 0.087 0.000 1.070 81 R CA 0.049 56.205 56.100 0.093 0.000 1.047 81 R CB 0.850 31.194 30.300 0.074 0.000 1.016 81 R HN 0.596 nan 8.270 nan 0.000 0.477 82 D N 1.911 122.357 120.400 0.077 0.000 2.450 82 D HA 0.082 4.716 4.640 -0.010 0.000 0.247 82 D C 1.210 177.538 176.300 0.047 0.000 1.162 82 D CA 0.612 54.652 54.000 0.066 0.000 0.879 82 D CB 1.270 42.106 40.800 0.059 0.000 1.163 82 D HN 0.596 nan 8.370 nan 0.000 0.472 83 A N 4.051 126.893 122.820 0.036 0.000 1.892 83 A HA -0.172 4.142 4.320 -0.010 0.000 0.218 83 A C 2.107 179.703 177.584 0.019 0.000 1.188 83 A CA 2.177 54.225 52.037 0.020 0.000 0.631 83 A CB -0.999 18.004 19.000 0.005 0.000 0.822 83 A HN 0.707 nan 8.150 nan 0.000 0.447 84 A N -1.118 121.714 122.820 0.021 0.000 1.898 84 A HA 0.250 4.564 4.320 -0.010 0.000 0.214 84 A C 1.969 179.566 177.584 0.022 0.000 1.183 84 A CA 1.308 53.356 52.037 0.019 0.000 0.622 84 A CB -0.315 18.695 19.000 0.017 0.000 0.824 84 A HN 0.455 nan 8.150 nan 0.000 0.444 85 L N -1.828 119.412 121.223 0.028 0.000 2.590 85 L HA 0.304 4.638 4.340 -0.010 0.000 0.227 85 L C 1.656 178.547 176.870 0.034 0.000 1.099 85 L CA 0.495 55.353 54.840 0.030 0.000 0.872 85 L CB 0.084 42.162 42.059 0.032 0.000 1.088 85 L HN 0.516 nan 8.230 nan 0.000 0.479 86 G N 1.632 110.455 108.800 0.038 0.000 2.168 86 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.263 86 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.263 86 G C 0.192 175.121 174.900 0.049 0.000 0.977 86 G CA 0.695 45.819 45.100 0.041 0.000 0.659 86 G HN 0.343 nan 8.290 nan 0.000 0.533 87 I N -2.437 118.165 120.570 0.054 0.000 2.947 87 I HA 0.665 4.829 4.170 -0.010 0.000 0.314 87 I C 0.064 176.225 176.117 0.074 0.000 1.028 87 I CA -2.556 58.782 61.300 0.063 0.000 1.077 87 I CB 0.500 38.537 38.000 0.062 0.000 1.274 87 I HN -0.039 nan 8.210 nan 0.000 0.485 88 D N 1.912 122.361 120.400 0.083 0.000 2.455 88 D HA 0.027 4.661 4.640 -0.010 0.000 0.241 88 D C -0.319 176.035 176.300 0.089 0.000 1.138 88 D CA 0.431 54.487 54.000 0.092 0.000 0.877 88 D CB 0.683 41.542 40.800 0.098 0.000 1.187 88 D HN 0.553 nan 8.370 nan 0.000 0.451 89 S N 1.618 117.378 115.700 0.099 0.000 4.087 89 S HA 0.163 4.627 4.470 -0.010 0.000 0.213 89 S C 0.697 175.345 174.600 0.079 0.000 1.415 89 S CA -0.798 57.460 58.200 0.097 0.000 0.893 89 S CB -0.189 63.090 63.200 0.131 0.000 1.529 89 S HN 0.336 nan 8.310 nan 0.000 0.457 90 V N 0.458 120.412 119.914 0.066 0.000 3.376 90 V HA 0.900 5.014 4.120 -0.010 0.000 0.303 90 V C 0.812 176.930 176.094 0.040 0.000 1.100 90 V CA 0.235 62.565 62.300 0.050 0.000 1.126 90 V CB -0.304 31.542 31.823 0.038 0.000 1.085 90 V HN 0.896 nan 8.190 nan 0.000 0.480 91 G N 1.703 110.521 108.800 0.031 0.000 2.592 91 G HA2 0.005 3.959 3.960 -0.010 0.000 0.684 91 G HA3 0.005 3.959 3.960 -0.010 0.000 0.684 91 G C 0.368 175.294 174.900 0.042 0.000 1.291 91 G CA 0.429 45.548 45.100 0.031 0.000 0.891 91 G HN 2.125 nan 8.290 nan 0.000 0.544 92 T N -2.584 112.002 114.554 0.053 0.000 2.777 92 T HA -0.015 4.329 4.350 -0.010 0.000 0.266 92 T C 2.369 177.109 174.700 0.067 0.000 1.040 92 T CA 2.678 64.826 62.100 0.080 0.000 1.141 92 T CB -0.321 68.626 68.868 0.131 0.000 0.868 92 T HN 1.103 nan 8.240 nan 0.000 0.444 93 V N 3.068 123.012 119.914 0.050 0.000 2.237 93 V HA -0.036 4.078 4.120 -0.010 0.000 0.245 93 V C -0.153 175.978 176.094 0.062 0.000 1.046 93 V CA 1.894 64.224 62.300 0.051 0.000 1.007 93 V CB -1.241 30.608 31.823 0.043 0.000 0.638 93 V HN 0.401 nan 8.190 nan 0.000 0.445 94 P HA -0.095 nan 4.420 nan 0.000 0.217 94 P C 1.624 178.893 177.300 -0.052 0.000 1.150 94 P CA 1.819 64.951 63.100 0.055 0.000 0.832 94 P CB -0.148 31.602 31.700 0.084 0.000 0.787 95 A N 0.301 123.111 122.820 -0.016 0.000 1.902 95 A HA -0.206 4.108 4.320 -0.010 0.000 0.217 95 A C 2.437 180.007 177.584 -0.023 0.000 1.181 95 A CA 2.408 54.426 52.037 -0.031 0.000 0.623 95 A CB -1.698 17.314 19.000 0.020 0.000 0.818 95 A HN 0.335 nan 8.150 nan 0.000 0.443 96 S N -0.024 115.696 115.700 0.032 0.000 2.368 96 S HA -0.119 4.345 4.470 -0.010 0.000 0.225 96 S C 1.922 176.560 174.600 0.062 0.000 1.030 96 S CA 1.520 59.769 58.200 0.081 0.000 0.999 96 S CB -0.714 62.557 63.200 0.120 0.000 0.844 96 S HN 0.439 nan 8.310 nan 0.000 0.459 97 L N 1.575 122.801 121.223 0.005 0.000 2.027 97 L HA 0.025 4.359 4.340 -0.010 0.000 0.206 97 L C 2.740 179.478 176.870 -0.220 0.000 1.074 97 L CA 1.647 56.497 54.840 0.016 0.000 0.745 97 L CB -0.747 41.403 42.059 0.152 0.000 0.898 97 L HN 0.485 nan 8.230 nan 0.000 0.433 98 I N -3.541 116.696 120.570 -0.555 0.000 2.493 98 I HA -0.164 4.000 4.170 -0.010 0.000 0.254 98 I C 2.265 178.226 176.117 -0.260 0.000 1.160 98 I CA 1.295 62.185 61.300 -0.683 0.000 1.445 98 I CB -0.834 36.699 38.000 -0.778 0.000 1.086 98 I HN 0.066 nan 8.210 nan 0.000 0.433 99 T N 1.395 115.876 114.554 -0.121 0.000 2.746 99 T HA -0.155 4.189 4.350 -0.010 0.000 0.267 99 T C 1.537 176.242 174.700 0.008 0.000 1.039 99 T CA 2.027 64.102 62.100 -0.041 0.000 1.142 99 T CB -0.505 68.366 68.868 0.005 0.000 0.866 99 T HN 0.499 nan 8.240 nan 0.000 0.444 100 F N 2.097 122.013 119.950 -0.056 0.000 2.084 100 F HA 0.073 4.598 4.527 -0.003 0.000 0.296 100 F C 2.460 178.260 175.800 0.000 0.000 1.111 100 F CA 1.138 59.133 58.000 -0.009 0.000 1.224 100 F CB -0.592 38.429 39.000 0.036 0.000 0.991 100 F HN 0.125 nan 8.300 nan 0.000 0.471 101 A N -0.118 122.749 122.820 0.079 0.000 1.930 101 A HA -0.140 4.174 4.320 -0.010 0.000 0.217 101 A C 2.326 179.879 177.584 -0.051 0.000 1.175 101 A CA 1.896 53.967 52.037 0.057 0.000 0.627 101 A CB -1.359 17.834 19.000 0.322 0.000 0.815 101 A HN 0.539 nan 8.150 nan 0.000 0.443 102 S N 0.026 115.682 115.700 -0.074 0.000 2.383 102 S HA -0.089 4.375 4.470 -0.010 0.000 0.227 102 S C 1.861 176.398 174.600 -0.105 0.000 1.026 102 S CA 1.283 59.442 58.200 -0.069 0.000 0.981 102 S CB -0.710 62.452 63.200 -0.063 0.000 0.818 102 S HN 0.441 nan 8.310 nan 0.000 0.472 103 I N 1.730 122.209 120.570 -0.153 0.000 2.179 103 I HA -0.183 3.981 4.170 -0.010 0.000 0.242 103 I C 2.972 178.969 176.117 -0.200 0.000 1.088 103 I CA 1.321 62.517 61.300 -0.174 0.000 1.357 103 I CB -0.383 37.504 38.000 -0.188 0.000 1.051 103 I HN 0.272 nan 8.210 nan 0.000 0.409 104 Q N 0.493 120.113 119.800 -0.301 0.000 2.135 104 Q HA -0.170 4.164 4.340 -0.010 0.000 0.204 104 Q C 2.392 178.306 176.000 -0.144 0.000 0.981 104 Q CA 1.953 57.594 55.803 -0.270 0.000 0.856 104 Q CB -0.545 27.953 28.738 -0.400 0.000 0.902 104 Q HN 0.602 nan 8.270 nan 0.000 0.425 105 A N 0.012 122.768 122.820 -0.106 0.000 1.898 105 A HA 0.011 4.325 4.320 -0.010 0.000 0.214 105 A C 2.016 179.567 177.584 -0.055 0.000 1.183 105 A CA 0.807 52.810 52.037 -0.057 0.000 0.622 105 A CB -0.195 18.792 19.000 -0.021 0.000 0.824 105 A HN 0.300 nan 8.150 nan 0.000 0.444 106 L N -1.977 119.208 121.223 -0.063 0.000 2.609 106 L HA 0.176 4.510 4.340 -0.010 0.000 0.230 106 L C -0.011 176.822 176.870 -0.062 0.000 1.087 106 L CA -0.098 54.710 54.840 -0.053 0.000 0.874 106 L CB 0.016 42.051 42.059 -0.040 0.000 1.114 106 L HN 0.195 nan 8.230 nan 0.000 0.488 107 K N 0.868 121.219 120.400 -0.081 0.000 3.490 107 K HA -0.157 4.157 4.320 -0.010 0.000 0.273 107 K C -2.223 174.327 176.600 -0.083 0.000 0.916 107 K CA -0.186 56.050 56.287 -0.084 0.000 0.718 107 K CB -1.479 30.978 32.500 -0.071 0.000 1.477 107 K HN 0.266 nan 8.250 nan 0.000 0.452 108 P HA 0.032 nan 4.420 nan 0.000 0.274 108 P C 0.100 177.327 177.300 -0.121 0.000 1.246 108 P CA -0.148 62.891 63.100 -0.102 0.000 0.795 108 P CB 0.632 32.262 31.700 -0.117 0.000 1.006 109 D N -0.027 120.295 120.400 -0.129 0.000 2.249 109 D HA 0.087 4.721 4.640 -0.010 0.000 0.205 109 D C 0.711 176.880 176.300 -0.218 0.000 0.962 109 D CA 1.170 55.077 54.000 -0.156 0.000 0.860 109 D CB 0.465 41.183 40.800 -0.136 0.000 0.955 109 D HN 0.291 nan 8.370 nan 0.000 0.505 110 I N 0.525 120.961 120.570 -0.223 0.000 2.722 110 I HA 0.151 4.315 4.170 -0.010 0.000 0.292 110 I C -1.779 174.173 176.117 -0.273 0.000 1.267 110 I CA -0.729 60.405 61.300 -0.276 0.000 1.036 110 I CB 2.393 40.223 38.000 -0.284 0.000 1.281 110 I HN -0.353 nan 8.210 nan 0.000 0.423 111 I N 7.725 128.124 120.570 -0.285 0.000 2.392 111 I HA 0.436 4.600 4.170 -0.010 0.000 0.295 111 I C -0.275 175.603 176.117 -0.399 0.000 0.985 111 I CA -0.494 60.622 61.300 -0.307 0.000 1.221 111 I CB 1.369 39.217 38.000 -0.253 0.000 1.366 111 I HN 0.399 nan 8.210 nan 0.000 0.467 112 I N 5.572 125.852 120.570 -0.483 0.000 2.411 112 I HA 0.264 4.429 4.170 -0.010 0.000 0.284 112 I C 0.210 176.151 176.117 -0.295 0.000 1.012 112 I CA -0.466 60.528 61.300 -0.510 0.000 1.119 112 I CB 1.452 38.932 38.000 -0.867 0.000 1.261 112 I HN 0.556 nan 8.210 nan 0.000 0.448 113 N N 6.040 124.569 118.700 -0.286 0.000 2.420 113 N HA 0.514 5.248 4.740 -0.010 0.000 0.249 113 N C -0.910 174.660 175.510 0.101 0.000 1.033 113 N CA -0.146 52.857 53.050 -0.078 0.000 0.944 113 N CB 1.161 39.593 38.487 -0.091 0.000 1.113 113 N HN 0.740 nan 8.380 nan 0.000 0.502 114 A N 2.797 125.727 122.820 0.184 0.000 2.331 114 A HA 0.827 5.141 4.320 -0.010 0.000 0.320 114 A C 0.050 177.730 177.584 0.161 0.000 1.138 114 A CA -0.421 51.744 52.037 0.213 0.000 0.790 114 A CB 1.536 20.712 19.000 0.294 0.000 1.206 114 A HN 0.776 nan 8.150 nan 0.000 0.470 115 G N 0.055 108.945 108.800 0.150 0.000 2.430 115 G HA2 0.613 4.567 3.960 -0.010 0.000 0.300 115 G HA3 0.613 4.567 3.960 -0.010 0.000 0.300 115 G C -0.361 174.617 174.900 0.130 0.000 1.330 115 G CA 0.210 45.388 45.100 0.130 0.000 0.813 115 G HN 1.325 nan 8.290 nan 0.000 0.487 116 T N -2.547 112.094 114.554 0.145 0.000 2.847 116 T HA 0.668 5.012 4.350 -0.010 0.000 0.279 116 T C 0.465 175.235 174.700 0.115 0.000 0.984 116 T CA 0.180 62.377 62.100 0.162 0.000 0.988 116 T CB 0.941 69.966 68.868 0.261 0.000 1.040 116 T HN 2.183 nan 8.240 nan 0.000 0.528 117 C N -0.936 118.419 119.300 0.093 0.000 3.307 117 C HA 0.873 5.327 4.460 -0.010 0.000 0.333 117 C C 0.530 175.515 174.990 -0.008 0.000 1.291 117 C CA -0.704 58.322 59.018 0.013 0.000 1.273 117 C CB 0.720 28.452 27.740 -0.015 0.000 1.580 117 C HN 1.315 nan 8.230 nan 0.000 0.481 118 G N 0.108 108.865 108.800 -0.072 0.000 2.503 118 G HA2 0.612 4.566 3.960 -0.010 0.000 0.257 118 G HA3 0.612 4.566 3.960 -0.010 0.000 0.257 118 G C 0.116 174.923 174.900 -0.156 0.000 1.214 118 G CA 0.264 45.289 45.100 -0.124 0.000 0.839 118 G HN 1.791 nan 8.290 nan 0.000 0.559 119 G N -0.876 107.809 108.800 -0.192 0.000 2.619 119 G HA2 0.569 4.523 3.960 -0.010 0.000 0.296 119 G HA3 0.569 4.523 3.960 -0.010 0.000 0.296 119 G C -1.405 173.354 174.900 -0.235 0.000 1.334 119 G CA -0.824 44.173 45.100 -0.171 0.000 0.934 119 G HN 0.391 nan 8.290 nan 0.000 0.476 120 F N 1.194 121.086 119.950 -0.095 0.000 2.391 120 F HA 0.368 4.888 4.527 -0.012 0.000 0.359 120 F C 1.711 177.502 175.800 -0.015 0.000 1.122 120 F CA -0.596 57.372 58.000 -0.053 0.000 1.120 120 F CB 2.166 41.130 39.000 -0.061 0.000 1.142 120 F HN 0.464 nan 8.300 nan 0.000 0.483 121 K N 1.640 122.114 120.400 0.123 0.000 2.059 121 K HA -0.185 4.129 4.320 -0.010 0.000 0.212 121 K C 1.973 178.645 176.600 0.120 0.000 1.050 121 K CA 1.957 58.305 56.287 0.102 0.000 0.927 121 K CB -0.294 32.244 32.500 0.065 0.000 0.714 121 K HN 0.635 nan 8.250 nan 0.000 0.447 122 V N -0.638 119.363 119.914 0.145 0.000 2.720 122 V HA -0.132 3.982 4.120 -0.010 0.000 0.256 122 V C 1.328 177.470 176.094 0.080 0.000 1.082 122 V CA 1.464 63.823 62.300 0.099 0.000 1.101 122 V CB -0.311 31.562 31.823 0.084 0.000 0.693 122 V HN 0.130 nan 8.190 nan 0.000 0.479 123 K N 0.878 121.346 120.400 0.114 0.000 2.387 123 K HA 0.350 4.664 4.320 -0.010 0.000 0.198 123 K C 1.448 178.130 176.600 0.136 0.000 1.022 123 K CA 0.642 56.980 56.287 0.086 0.000 1.128 123 K CB 0.322 32.854 32.500 0.054 0.000 0.853 123 K HN 0.868 nan 8.250 nan 0.000 0.523 124 G N 1.202 110.086 108.800 0.140 0.000 2.132 124 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.234 124 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.234 124 G C 0.217 175.255 174.900 0.230 0.000 0.989 124 G CA 0.162 45.352 45.100 0.151 0.000 0.676 124 G HN 0.471 nan 8.290 nan 0.000 0.522 125 A N -0.130 122.841 122.820 0.252 0.000 2.354 125 A HA 0.699 5.013 4.320 -0.010 0.000 0.269 125 A C 0.277 177.974 177.584 0.188 0.000 1.109 125 A CA -0.147 52.078 52.037 0.313 0.000 0.800 125 A CB 0.457 19.542 19.000 0.143 0.000 1.045 125 A HN 0.348 nan 8.150 nan 0.000 0.489 126 N N 0.967 119.783 118.700 0.194 0.000 2.265 126 N HA 0.345 5.079 4.740 -0.010 0.000 0.300 126 N C -0.609 174.967 175.510 0.111 0.000 1.148 126 N CA -0.649 52.468 53.050 0.111 0.000 0.772 126 N CB 1.316 39.849 38.487 0.077 0.000 1.434 126 N HN 0.469 nan 8.380 nan 0.000 0.481 127 I N 1.309 121.921 120.570 0.070 0.000 2.741 127 I HA -0.016 4.148 4.170 -0.010 0.000 0.288 127 I C 1.659 177.813 176.117 0.061 0.000 1.192 127 I CA 1.243 62.579 61.300 0.060 0.000 1.426 127 I CB -0.659 37.362 38.000 0.034 0.000 1.367 127 I HN 0.925 nan 8.210 nan 0.000 0.563 128 G N 5.243 114.086 108.800 0.072 0.000 2.232 128 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.226 128 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.226 128 G C 0.130 175.071 174.900 0.069 0.000 0.996 128 G CA -0.369 44.765 45.100 0.057 0.000 0.626 128 G HN 0.538 nan 8.290 nan 0.000 0.509 129 D N 0.783 121.244 120.400 0.101 0.000 2.458 129 D HA 0.402 5.036 4.640 -0.010 0.000 0.243 129 D C 0.515 176.916 176.300 0.168 0.000 1.146 129 D CA 0.436 54.495 54.000 0.097 0.000 0.877 129 D CB 1.602 42.507 40.800 0.175 0.000 1.176 129 D HN 0.253 nan 8.370 nan 0.000 0.461 130 V N 4.099 124.064 119.914 0.086 0.000 2.334 130 V HA 0.284 4.398 4.120 -0.010 0.000 0.281 130 V C -0.077 176.081 176.094 0.108 0.000 1.016 130 V CA -0.742 61.641 62.300 0.137 0.000 0.832 130 V CB 0.256 32.129 31.823 0.083 0.000 0.999 130 V HN 0.283 nan 8.190 nan 0.000 0.439 131 F N 3.886 123.863 119.950 0.045 0.000 2.397 131 F HA 0.578 5.100 4.527 -0.008 0.000 0.331 131 F C 0.133 175.966 175.800 0.055 0.000 1.090 131 F CA -0.622 57.402 58.000 0.040 0.000 1.065 131 F CB 1.628 40.650 39.000 0.036 0.000 1.184 131 F HN 0.297 nan 8.300 nan 0.000 0.499 132 L N 2.703 124.053 121.223 0.211 0.000 2.418 132 L HA 0.502 4.836 4.340 -0.010 0.000 0.265 132 L C -0.716 176.285 176.870 0.218 0.000 1.143 132 L CA -0.214 54.736 54.840 0.182 0.000 0.809 132 L CB 1.157 43.271 42.059 0.092 0.000 1.124 132 L HN 0.305 nan 8.230 nan 0.000 0.456 133 V N 3.780 123.812 119.914 0.196 0.000 2.398 133 V HA 0.277 4.391 4.120 -0.010 0.000 0.286 133 V C 0.873 177.019 176.094 0.086 0.000 1.026 133 V CA 0.296 62.653 62.300 0.093 0.000 0.868 133 V CB 1.310 33.078 31.823 -0.092 0.000 0.982 133 V HN 1.042 nan 8.190 nan 0.000 0.443 134 S N 3.271 118.994 115.700 0.039 0.000 2.348 134 S HA 0.012 4.476 4.470 -0.010 0.000 0.219 134 S C 0.400 175.003 174.600 0.005 0.000 1.033 134 S CA 0.892 59.109 58.200 0.028 0.000 0.974 134 S CB -0.067 63.143 63.200 0.017 0.000 0.868 134 S HN 0.906 nan 8.310 nan 0.000 0.459 135 D N -1.130 119.241 120.400 -0.050 0.000 2.665 135 D HA 0.643 5.277 4.640 -0.010 0.000 0.287 135 D C -1.501 174.700 176.300 -0.165 0.000 1.266 135 D CA -0.830 53.127 54.000 -0.072 0.000 0.830 135 D CB 1.545 42.324 40.800 -0.034 0.000 1.356 135 D HN 0.192 nan 8.370 nan 0.000 0.437 136 V N -0.367 119.442 119.914 -0.174 0.000 2.925 136 V HA 0.826 4.940 4.120 -0.010 0.000 0.311 136 V C -0.948 175.029 176.094 -0.195 0.000 1.104 136 V CA -0.393 61.746 62.300 -0.267 0.000 0.954 136 V CB 1.686 33.231 31.823 -0.463 0.000 1.022 136 V HN 1.008 nan 8.190 nan 0.000 0.427 137 V N 2.515 122.299 119.914 -0.217 0.000 3.182 137 V HA 0.738 4.852 4.120 -0.010 0.000 0.308 137 V C -1.267 174.677 176.094 -0.249 0.000 1.240 137 V CA -0.997 61.215 62.300 -0.146 0.000 1.063 137 V CB 2.036 33.840 31.823 -0.031 0.000 1.076 137 V HN 0.685 nan 8.190 nan 0.000 0.446 138 F N 0.912 120.801 119.950 -0.102 0.000 2.450 138 F HA 0.656 5.182 4.527 -0.002 0.000 0.332 138 F C 1.016 176.754 175.800 -0.104 0.000 1.093 138 F CA -0.175 57.718 58.000 -0.178 0.000 1.003 138 F CB 1.651 40.532 39.000 -0.198 0.000 1.151 138 F HN 0.899 nan 8.300 nan 0.000 0.474 139 H N -2.035 117.125 119.070 0.150 0.000 2.586 139 H HA 0.189 4.740 4.556 -0.008 0.000 0.273 139 H C 0.090 175.455 175.328 0.061 0.000 0.997 139 H CA 0.090 56.185 56.048 0.078 0.000 1.177 139 H CB -0.042 29.747 29.762 0.045 0.000 1.471 139 H HN 0.455 nan 8.280 nan 0.000 0.538 140 D N 0.713 121.112 120.400 -0.002 0.000 2.571 140 D HA 0.064 4.698 4.640 -0.010 0.000 0.239 140 D C 0.031 176.291 176.300 -0.067 0.000 1.267 140 D CA -0.525 53.478 54.000 0.006 0.000 0.823 140 D CB 0.017 40.822 40.800 0.008 0.000 1.056 140 D HN 0.276 nan 8.370 nan 0.000 0.494 141 R N 1.131 121.571 120.500 -0.100 0.000 2.664 141 R HA 0.383 4.717 4.340 -0.010 0.000 0.281 141 R C -0.405 175.851 176.300 -0.073 0.000 1.383 141 R CA -0.505 55.494 56.100 -0.169 0.000 1.563 141 R CB 0.911 30.971 30.300 -0.400 0.000 1.131 141 R HN -0.090 nan 8.270 nan 0.000 0.599 142 R N 2.462 122.944 120.500 -0.031 0.000 2.204 142 R HA 0.372 4.707 4.340 -0.010 0.000 0.341 142 R C -0.190 176.114 176.300 0.007 0.000 1.035 142 R CA -0.165 55.936 56.100 0.002 0.000 0.887 142 R CB 0.762 31.067 30.300 0.008 0.000 1.114 142 R HN 0.346 nan 8.270 nan 0.000 0.473 143 I N 4.798 125.391 120.570 0.038 0.000 2.464 143 I HA 0.233 4.397 4.170 -0.010 0.000 0.277 143 I C -1.879 174.271 176.117 0.054 0.000 1.040 143 I CA -2.075 59.250 61.300 0.043 0.000 1.153 143 I CB 1.890 39.960 38.000 0.117 0.000 1.274 143 I HN 0.301 nan 8.210 nan 0.000 0.469 144 P HA 0.270 nan 4.420 nan 0.000 0.228 144 P C -0.276 177.037 177.300 0.021 0.000 1.748 144 P CA 0.332 63.446 63.100 0.023 0.000 0.909 144 P CB -0.129 31.575 31.700 0.007 0.000 1.882 145 I N 1.144 121.745 120.570 0.051 0.000 2.569 145 I HA 0.375 4.539 4.170 -0.010 0.000 0.296 145 I C -2.436 173.778 176.117 0.161 0.000 1.028 145 I CA -3.321 58.024 61.300 0.076 0.000 1.082 145 I CB 2.571 40.578 38.000 0.011 0.000 1.264 145 I HN -0.229 nan 8.210 nan 0.000 0.429 146 P HA 0.143 nan 4.420 nan 0.000 0.268 146 P C 0.161 177.545 177.300 0.140 0.000 1.204 146 P CA 0.164 63.333 63.100 0.115 0.000 0.768 146 P CB 0.406 32.151 31.700 0.075 0.000 0.842 147 M N 0.061 119.719 119.600 0.097 0.000 2.896 147 M HA -0.238 4.236 4.480 -0.010 0.000 0.178 147 M C 0.866 177.180 176.300 0.023 0.000 0.649 147 M CA 1.594 56.919 55.300 0.042 0.000 0.680 147 M CB -2.736 29.844 32.600 -0.033 0.000 2.457 147 M HN 0.323 nan 8.290 nan 0.000 0.277 148 F N 1.731 121.719 119.950 0.063 0.000 2.270 148 F HA -0.065 4.455 4.527 -0.011 0.000 0.295 148 F C 2.162 178.046 175.800 0.140 0.000 1.087 148 F CA 1.786 59.851 58.000 0.109 0.000 1.365 148 F CB -0.253 38.780 39.000 0.056 0.000 1.056 148 F HN 0.427 nan 8.300 nan 0.000 0.506 149 D N 0.770 121.326 120.400 0.260 0.000 2.116 149 D HA -0.244 4.390 4.640 -0.010 0.000 0.193 149 D C 1.949 178.322 176.300 0.123 0.000 0.998 149 D CA 1.701 55.794 54.000 0.154 0.000 0.836 149 D CB -1.100 39.762 40.800 0.104 0.000 0.951 149 D HN 0.293 nan 8.370 nan 0.000 0.449 150 L N -1.154 120.140 121.223 0.118 0.000 2.093 150 L HA -0.123 4.211 4.340 -0.010 0.000 0.208 150 L C 2.621 179.561 176.870 0.116 0.000 1.085 150 L CA 1.063 55.961 54.840 0.096 0.000 0.755 150 L CB -0.674 41.431 42.059 0.078 0.000 0.904 150 L HN 0.031 nan 8.230 nan 0.000 0.435 151 Y N 1.090 121.400 120.300 0.017 0.000 2.165 151 Y HA -0.196 4.344 4.550 -0.016 0.000 0.286 151 Y C 2.263 178.175 175.900 0.020 0.000 1.155 151 Y CA 1.569 59.673 58.100 0.008 0.000 1.164 151 Y CB -0.647 37.775 38.460 -0.062 0.000 0.978 151 Y HN 0.043 nan 8.280 nan 0.000 0.513 152 G N -0.451 108.266 108.800 -0.138 0.000 2.394 152 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.215 152 G HA3 -0.190 3.764 3.960 -0.010 0.000 0.215 152 G C 1.696 176.496 174.900 -0.166 0.000 1.165 152 G CA 1.196 46.133 45.100 -0.272 0.000 0.784 152 G HN 0.369 nan 8.290 nan 0.000 0.535 153 V N 1.360 121.268 119.914 -0.010 0.000 2.332 153 V HA 0.060 4.174 4.120 -0.010 0.000 0.248 153 V C 2.322 178.513 176.094 0.161 0.000 1.055 153 V CA 1.683 64.033 62.300 0.083 0.000 1.038 153 V CB -1.250 30.611 31.823 0.063 0.000 0.651 153 V HN 0.909 nan 8.190 nan 0.000 0.450 154 G N 0.493 109.351 108.800 0.096 0.000 2.295 154 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.287 154 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.287 154 G C -0.153 174.820 174.900 0.122 0.000 1.055 154 G CA 0.376 45.571 45.100 0.158 0.000 0.922 154 G HN 0.505 nan 8.290 nan 0.000 0.503 155 L N 0.398 121.664 121.223 0.073 0.000 2.534 155 L HA 0.546 4.880 4.340 -0.010 0.000 0.271 155 L C 0.714 177.610 176.870 0.043 0.000 1.178 155 L CA 0.521 55.381 54.840 0.034 0.000 0.907 155 L CB 0.102 42.176 42.059 0.026 0.000 1.164 155 L HN 0.383 nan 8.230 nan 0.000 0.482 156 R N 4.033 124.548 120.500 0.025 0.000 2.604 156 R HA 0.404 4.738 4.340 -0.010 0.000 0.281 156 R C -1.189 175.134 176.300 0.039 0.000 1.020 156 R CA -0.942 55.187 56.100 0.049 0.000 0.899 156 R CB 1.886 32.235 30.300 0.082 0.000 1.205 156 R HN 0.538 nan 8.270 nan 0.000 0.450 157 Q N 1.308 121.141 119.800 0.055 0.000 2.261 157 Q HA 0.366 4.700 4.340 -0.010 0.000 0.252 157 Q C -0.108 175.966 176.000 0.123 0.000 0.915 157 Q CA -0.341 55.496 55.803 0.057 0.000 0.915 157 Q CB 1.794 30.552 28.738 0.033 0.000 1.204 157 Q HN 0.682 nan 8.270 nan 0.000 0.421 158 A N 2.423 125.340 122.820 0.162 0.000 2.448 158 A HA 0.149 4.463 4.320 -0.010 0.000 0.239 158 A C -0.267 177.427 177.584 0.184 0.000 1.080 158 A CA -0.343 51.853 52.037 0.265 0.000 0.779 158 A CB 0.022 19.231 19.000 0.348 0.000 1.026 158 A HN 0.649 nan 8.150 nan 0.000 0.499 159 F N 2.057 122.041 119.950 0.057 0.000 2.602 159 F HA 0.160 4.681 4.527 -0.011 0.000 0.385 159 F C 1.274 177.092 175.800 0.030 0.000 1.063 159 F CA 0.912 58.926 58.000 0.023 0.000 1.233 159 F CB 0.500 39.495 39.000 -0.009 0.000 1.067 159 F HN 0.477 nan 8.300 nan 0.000 0.564 160 S N 4.222 119.556 115.700 -0.610 0.000 2.506 160 S HA 0.123 4.587 4.470 -0.010 0.000 0.291 160 S C 0.360 174.806 174.600 -0.255 0.000 1.230 160 S CA 0.097 58.069 58.200 -0.381 0.000 1.107 160 S CB -0.578 62.381 63.200 -0.401 0.000 0.942 160 S HN 0.805 nan 8.310 nan 0.000 0.502 161 T N 4.010 118.537 114.554 -0.046 0.000 3.514 161 T HA 0.415 4.760 4.350 -0.010 0.000 0.259 161 T C -1.817 172.887 174.700 0.006 0.000 1.466 161 T CA -1.312 60.814 62.100 0.044 0.000 1.562 161 T CB 1.086 70.015 68.868 0.102 0.000 0.924 161 T HN 0.406 nan 8.240 nan 0.000 0.678 162 P HA -0.054 nan 4.420 nan 0.000 0.218 162 P C 1.130 178.433 177.300 0.005 0.000 1.149 162 P CA 0.923 64.019 63.100 -0.007 0.000 0.817 162 P CB 0.244 31.938 31.700 -0.010 0.000 0.785 163 N N 0.051 118.789 118.700 0.062 0.000 2.171 163 N HA -0.069 4.665 4.740 -0.010 0.000 0.184 163 N C 1.968 177.449 175.510 -0.048 0.000 1.021 163 N CA 0.563 53.687 53.050 0.123 0.000 0.854 163 N CB -1.038 37.633 38.487 0.308 0.000 0.994 163 N HN 0.172 nan 8.380 nan 0.000 0.426 164 L N 0.681 121.739 121.223 -0.274 0.000 1.989 164 L HA -0.157 4.177 4.340 -0.010 0.000 0.211 164 L C 2.229 178.850 176.870 -0.415 0.000 1.071 164 L CA 1.079 55.410 54.840 -0.848 0.000 0.749 164 L CB -0.335 41.403 42.059 -0.535 0.000 0.890 164 L HN 0.060 nan 8.230 nan 0.000 0.431 165 L N 0.686 121.790 121.223 -0.197 0.000 1.978 165 L HA -0.300 4.034 4.340 -0.010 0.000 0.218 165 L C 2.579 179.384 176.870 -0.108 0.000 1.075 165 L CA 2.484 57.253 54.840 -0.118 0.000 0.767 165 L CB -0.789 41.234 42.059 -0.061 0.000 0.890 165 L HN 0.268 nan 8.230 nan 0.000 0.434 166 K N -0.112 120.240 120.400 -0.080 0.000 2.002 166 K HA -0.254 4.060 4.320 -0.010 0.000 0.209 166 K C 2.177 178.747 176.600 -0.050 0.000 1.048 166 K CA 2.062 58.322 56.287 -0.045 0.000 0.930 166 K CB -0.454 32.040 32.500 -0.010 0.000 0.714 166 K HN 0.514 nan 8.250 nan 0.000 0.438 167 E N -0.508 119.651 120.200 -0.067 0.000 2.107 167 E HA -0.080 4.264 4.350 -0.010 0.000 0.191 167 E C 1.507 178.071 176.600 -0.060 0.000 0.982 167 E CA 1.047 57.433 56.400 -0.023 0.000 0.809 167 E CB -0.094 29.662 29.700 0.093 0.000 0.756 167 E HN 0.291 nan 8.360 nan 0.000 0.459 168 L N 0.862 121.996 121.223 -0.148 0.000 2.509 168 L HA 0.167 4.501 4.340 -0.010 0.000 0.222 168 L C 0.405 177.227 176.870 -0.080 0.000 1.123 168 L CA 0.547 55.322 54.840 -0.109 0.000 0.856 168 L CB -0.570 41.396 42.059 -0.155 0.000 0.985 168 L HN 0.223 nan 8.230 nan 0.000 0.456 169 N N 0.217 118.867 118.700 -0.084 0.000 2.727 169 N HA -0.225 4.509 4.740 -0.010 0.000 0.251 169 N C -0.799 174.653 175.510 -0.097 0.000 1.040 169 N CA 0.346 53.352 53.050 -0.075 0.000 0.712 169 N CB -1.231 37.223 38.487 -0.054 0.000 0.912 169 N HN 0.232 nan 8.380 nan 0.000 0.545 170 L N 0.471 121.629 121.223 -0.109 0.000 2.350 170 L HA 0.315 4.649 4.340 -0.010 0.000 0.275 170 L C 1.232 177.990 176.870 -0.186 0.000 1.099 170 L CA -0.760 53.996 54.840 -0.140 0.000 0.808 170 L CB 0.835 42.834 42.059 -0.100 0.000 1.149 170 L HN 0.114 nan 8.230 nan 0.000 0.442 171 K N 2.671 122.862 120.400 -0.348 0.000 2.414 171 K HA 0.317 4.631 4.320 -0.010 0.000 0.272 171 K C -0.609 175.820 176.600 -0.285 0.000 0.993 171 K CA 0.212 56.194 56.287 -0.507 0.000 0.964 171 K CB 0.970 32.740 32.500 -1.216 0.000 0.925 171 K HN 0.427 nan 8.250 nan 0.000 0.487 172 I N -0.065 120.510 120.570 0.007 0.000 2.769 172 I HA 0.573 4.737 4.170 -0.010 0.000 0.298 172 I C -0.695 175.626 176.117 0.340 0.000 1.128 172 I CA -0.187 61.245 61.300 0.220 0.000 1.031 172 I CB 2.120 40.171 38.000 0.086 0.000 1.235 172 I HN 0.742 nan 8.210 nan 0.000 0.423 173 G N 4.943 113.907 108.800 0.273 0.000 2.506 173 G HA2 0.328 4.282 3.960 -0.010 0.000 0.292 173 G HA3 0.328 4.282 3.960 -0.010 0.000 0.292 173 G C -1.898 173.000 174.900 -0.003 0.000 1.425 173 G CA -1.024 44.142 45.100 0.112 0.000 0.788 173 G HN 0.754 nan 8.290 nan 0.000 0.490 174 R N -0.331 120.137 120.500 -0.053 0.000 2.438 174 R HA 0.515 4.849 4.340 -0.010 0.000 0.287 174 R C -0.746 175.472 176.300 -0.137 0.000 1.077 174 R CA -0.523 55.521 56.100 -0.094 0.000 1.034 174 R CB 0.786 31.037 30.300 -0.082 0.000 0.993 174 R HN 0.438 nan 8.270 nan 0.000 0.459 175 L N 3.159 124.269 121.223 -0.189 0.000 2.275 175 L HA 0.348 4.682 4.340 -0.010 0.000 0.288 175 L C -0.833 175.935 176.870 -0.171 0.000 1.046 175 L CA 0.413 55.125 54.840 -0.213 0.000 0.805 175 L CB 1.814 43.668 42.059 -0.341 0.000 1.193 175 L HN 0.613 nan 8.230 nan 0.000 0.426 176 S N 2.919 118.577 115.700 -0.069 0.000 2.456 176 S HA 0.671 5.135 4.470 -0.010 0.000 0.316 176 S C -0.529 174.126 174.600 0.092 0.000 1.089 176 S CA -0.420 57.810 58.200 0.049 0.000 1.101 176 S CB 0.647 63.972 63.200 0.210 0.000 0.995 176 S HN 0.779 nan 8.310 nan 0.000 0.468 177 T N 3.805 118.261 114.554 -0.164 0.000 2.794 177 T HA 0.764 5.108 4.350 -0.010 0.000 0.280 177 T C 0.253 174.599 174.700 -0.591 0.000 0.987 177 T CA -0.517 61.407 62.100 -0.292 0.000 0.993 177 T CB 1.423 70.023 68.868 -0.447 0.000 0.939 177 T HN 0.792 nan 8.240 nan 0.000 0.449 178 G N 0.649 109.186 108.800 -0.439 0.000 2.682 178 G HA2 0.429 4.383 3.960 -0.010 0.000 0.290 178 G HA3 0.429 4.383 3.960 -0.010 0.000 0.290 178 G C -0.448 174.429 174.900 -0.039 0.000 1.425 178 G CA -0.594 44.325 45.100 -0.302 0.000 0.807 178 G HN 0.535 nan 8.290 nan 0.000 0.482 179 D N -0.097 120.300 120.400 -0.005 0.000 2.328 179 D HA 0.144 4.778 4.640 -0.010 0.000 0.226 179 D C 0.469 176.777 176.300 0.014 0.000 1.066 179 D CA 0.607 54.613 54.000 0.010 0.000 0.861 179 D CB 0.481 41.285 40.800 0.007 0.000 0.912 179 D HN 0.136 nan 8.370 nan 0.000 0.521 180 S N 0.557 116.278 115.700 0.036 0.000 2.501 180 S HA 0.194 4.658 4.470 -0.010 0.000 0.301 180 S C 0.770 175.371 174.600 0.001 0.000 1.096 180 S CA -0.667 57.547 58.200 0.023 0.000 1.063 180 S CB 2.612 65.835 63.200 0.039 0.000 1.042 180 S HN 0.025 nan 8.310 nan 0.000 0.494 181 L N 2.370 123.564 121.223 -0.047 0.000 2.209 181 L HA 0.127 4.461 4.340 -0.010 0.000 0.207 181 L C 0.830 177.648 176.870 -0.086 0.000 1.094 181 L CA 1.441 56.214 54.840 -0.110 0.000 0.790 181 L CB -0.563 41.398 42.059 -0.163 0.000 0.932 181 L HN 0.778 nan 8.230 nan 0.000 0.447 182 D N -0.390 119.982 120.400 -0.047 0.000 2.403 182 D HA 0.157 4.791 4.640 -0.010 0.000 0.278 182 D C -0.097 176.181 176.300 -0.037 0.000 1.230 182 D CA -0.372 53.602 54.000 -0.042 0.000 1.062 182 D CB 0.399 41.185 40.800 -0.023 0.000 1.119 182 D HN 0.139 nan 8.370 nan 0.000 0.557 183 M N 0.404 119.981 119.600 -0.037 0.000 2.206 183 M HA 0.257 4.731 4.480 -0.010 0.000 0.272 183 M C -0.939 175.348 176.300 -0.022 0.000 1.012 183 M CA -0.411 54.863 55.300 -0.044 0.000 0.986 183 M CB 1.584 34.138 32.600 -0.077 0.000 1.740 183 M HN 0.614 nan 8.290 nan 0.000 0.472 184 S N 2.496 118.194 115.700 -0.004 0.000 2.634 184 S HA 0.351 4.815 4.470 -0.010 0.000 0.261 184 S C 0.797 175.397 174.600 0.000 0.000 1.271 184 S CA -0.012 58.191 58.200 0.004 0.000 0.985 184 S CB 1.040 64.250 63.200 0.016 0.000 0.968 184 S HN 0.746 nan 8.310 nan 0.000 0.568 185 T N 1.517 116.074 114.554 0.004 0.000 2.684 185 T HA -0.133 4.211 4.350 -0.010 0.000 0.267 185 T C 1.921 176.625 174.700 0.006 0.000 1.036 185 T CA 2.101 64.204 62.100 0.004 0.000 1.148 185 T CB -0.596 68.275 68.868 0.005 0.000 0.863 185 T HN 0.659 nan 8.240 nan 0.000 0.436 186 Q N 1.062 120.869 119.800 0.013 0.000 2.124 186 Q HA -0.073 4.261 4.340 -0.010 0.000 0.202 186 Q C 2.174 178.191 176.000 0.028 0.000 0.977 186 Q CA 1.277 57.092 55.803 0.020 0.000 0.850 186 Q CB -0.366 28.387 28.738 0.024 0.000 0.901 186 Q HN 0.444 nan 8.270 nan 0.000 0.429 187 D N 0.455 120.874 120.400 0.031 0.000 2.092 187 D HA -0.211 4.423 4.640 -0.010 0.000 0.193 187 D C 1.704 177.971 176.300 -0.055 0.000 0.994 187 D CA 1.306 55.316 54.000 0.016 0.000 0.828 187 D CB -0.242 40.549 40.800 -0.016 0.000 0.963 187 D HN 0.408 nan 8.370 nan 0.000 0.450 188 E N 0.012 120.191 120.200 -0.036 0.000 2.085 188 E HA -0.161 4.183 4.350 -0.010 0.000 0.194 188 E C 1.758 178.348 176.600 -0.018 0.000 0.994 188 E CA 1.352 57.743 56.400 -0.015 0.000 0.801 188 E CB 0.099 29.807 29.700 0.014 0.000 0.743 188 E HN 0.128 nan 8.360 nan 0.000 0.453 189 T N 1.313 115.861 114.554 -0.009 0.000 2.684 189 T HA -0.161 4.183 4.350 -0.010 0.000 0.267 189 T C 1.877 176.569 174.700 -0.014 0.000 1.036 189 T CA 1.345 63.439 62.100 -0.010 0.000 1.148 189 T CB -0.175 68.693 68.868 -0.000 0.000 0.863 189 T HN 0.153 nan 8.240 nan 0.000 0.436 190 L N 0.002 121.228 121.223 0.004 0.000 2.109 190 L HA 0.038 4.373 4.340 -0.010 0.000 0.207 190 L C 2.421 179.290 176.870 -0.001 0.000 1.086 190 L CA 0.951 55.803 54.840 0.021 0.000 0.760 190 L CB -0.483 41.621 42.059 0.074 0.000 0.910 190 L HN 0.256 nan 8.230 nan 0.000 0.437 191 I N -0.145 120.406 120.570 -0.033 0.000 2.163 191 I HA -0.335 3.829 4.170 -0.010 0.000 0.243 191 I C 2.412 178.428 176.117 -0.168 0.000 1.085 191 I CA 1.596 62.845 61.300 -0.084 0.000 1.347 191 I CB -0.232 37.707 38.000 -0.103 0.000 1.044 191 I HN 0.175 nan 8.210 nan 0.000 0.408 192 I N 0.716 121.184 120.570 -0.170 0.000 2.179 192 I HA -0.295 3.869 4.170 -0.010 0.000 0.242 192 I C 2.810 178.847 176.117 -0.133 0.000 1.088 192 I CA 1.436 62.617 61.300 -0.199 0.000 1.357 192 I CB -0.518 37.401 38.000 -0.137 0.000 1.051 192 I HN 0.193 nan 8.210 nan 0.000 0.409 193 A N 0.810 123.583 122.820 -0.080 0.000 1.933 193 A HA -0.185 4.129 4.320 -0.010 0.000 0.218 193 A C 1.888 179.441 177.584 -0.051 0.000 1.175 193 A CA 1.726 53.732 52.037 -0.052 0.000 0.628 193 A CB -0.576 18.408 19.000 -0.026 0.000 0.814 193 A HN 0.426 nan 8.150 nan 0.000 0.444 194 N N -0.287 118.381 118.700 -0.053 0.000 2.461 194 N HA -0.020 4.714 4.740 -0.010 0.000 0.188 194 N C -0.134 175.326 175.510 -0.083 0.000 1.134 194 N CA 1.014 54.033 53.050 -0.051 0.000 0.878 194 N CB -0.138 38.334 38.487 -0.025 0.000 0.972 194 N HN 0.474 nan 8.380 nan 0.000 0.456 195 D N -0.514 119.810 120.400 -0.126 0.000 2.723 195 D HA -0.180 4.454 4.640 -0.010 0.000 0.236 195 D C -0.382 175.817 176.300 -0.169 0.000 1.138 195 D CA 0.591 54.498 54.000 -0.155 0.000 0.676 195 D CB -1.167 39.573 40.800 -0.100 0.000 1.069 195 D HN 0.366 nan 8.370 nan 0.000 0.430 196 A N -0.667 122.033 122.820 -0.201 0.000 2.407 196 A HA 0.486 4.800 4.320 -0.010 0.000 0.248 196 A C 1.582 179.042 177.584 -0.206 0.000 1.082 196 A CA 0.616 52.554 52.037 -0.165 0.000 0.785 196 A CB 0.662 19.606 19.000 -0.094 0.000 1.020 196 A HN 0.260 nan 8.150 nan 0.000 0.489 197 T N 1.496 115.978 114.554 -0.120 0.000 3.044 197 T HA 0.229 4.574 4.350 -0.010 0.000 0.255 197 T C 0.380 175.074 174.700 -0.010 0.000 1.073 197 T CA 0.806 62.859 62.100 -0.079 0.000 1.125 197 T CB -0.286 68.484 68.868 -0.162 0.000 0.908 197 T HN 0.450 nan 8.240 nan 0.000 0.480 198 L N 0.920 122.091 121.223 -0.087 0.000 2.370 198 L HA 0.601 4.935 4.340 -0.010 0.000 0.266 198 L C -0.531 176.324 176.870 -0.025 0.000 1.002 198 L CA -1.008 53.754 54.840 -0.131 0.000 0.818 198 L CB 2.401 44.299 42.059 -0.269 0.000 1.325 198 L HN -0.152 nan 8.230 nan 0.000 0.418 199 K N 2.238 122.619 120.400 -0.031 0.000 2.471 199 K HA 0.465 4.779 4.320 -0.010 0.000 0.252 199 K C -1.816 174.774 176.600 -0.017 0.000 0.938 199 K CA -0.446 55.847 56.287 0.010 0.000 0.796 199 K CB 1.858 34.348 32.500 -0.017 0.000 1.161 199 K HN 0.767 nan 8.250 nan 0.000 0.425 200 D N 3.311 123.719 120.400 0.013 0.000 2.895 200 D HA 0.229 4.863 4.640 -0.010 0.000 0.320 200 D C 0.014 176.308 176.300 -0.010 0.000 1.249 200 D CA -0.503 53.485 54.000 -0.021 0.000 0.997 200 D CB 0.912 41.695 40.800 -0.029 0.000 1.430 200 D HN 0.550 nan 8.370 nan 0.000 0.558 201 M N -0.996 118.588 119.600 -0.027 0.000 2.260 201 M HA 0.225 4.699 4.480 -0.010 0.000 0.326 201 M C 0.216 176.512 176.300 -0.006 0.000 0.930 201 M CA 0.156 55.444 55.300 -0.020 0.000 1.051 201 M CB 1.157 33.739 32.600 -0.029 0.000 1.748 201 M HN 0.284 nan 8.290 nan 0.000 0.606 202 E N -0.357 119.840 120.200 -0.005 0.000 2.444 202 E HA 0.209 4.553 4.350 -0.010 0.000 0.209 202 E C 1.847 178.455 176.600 0.013 0.000 0.806 202 E CA 0.591 57.004 56.400 0.022 0.000 1.240 202 E CB -0.123 29.607 29.700 0.050 0.000 1.238 202 E HN 0.338 nan 8.360 nan 0.000 0.591 203 G N 1.443 110.238 108.800 -0.009 0.000 2.476 203 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.218 203 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.218 203 G C 1.661 176.547 174.900 -0.023 0.000 1.164 203 G CA 1.219 46.364 45.100 0.075 0.000 0.768 203 G HN 0.356 nan 8.290 nan 0.000 0.560 204 A N 0.901 123.494 122.820 -0.377 0.000 1.972 204 A HA 0.307 4.621 4.320 -0.010 0.000 0.219 204 A C 2.775 180.169 177.584 -0.315 0.000 1.169 204 A CA 2.168 53.823 52.037 -0.636 0.000 0.635 204 A CB -0.612 17.452 19.000 -1.559 0.000 0.810 204 A HN 0.788 nan 8.150 nan 0.000 0.446 205 A N -0.452 122.307 122.820 -0.103 0.000 1.898 205 A HA 0.050 4.364 4.320 -0.010 0.000 0.216 205 A C 2.199 179.918 177.584 0.224 0.000 1.181 205 A CA 1.597 53.778 52.037 0.241 0.000 0.620 205 A CB -0.937 18.204 19.000 0.235 0.000 0.819 205 A HN 0.375 nan 8.150 nan 0.000 0.442 206 V N 0.206 120.214 119.914 0.158 0.000 2.252 206 V HA -0.326 3.788 4.120 -0.010 0.000 0.249 206 V C 3.072 179.257 176.094 0.151 0.000 1.056 206 V CA 2.168 64.550 62.300 0.135 0.000 1.022 206 V CB -1.460 30.426 31.823 0.105 0.000 0.641 206 V HN 0.618 nan 8.190 nan 0.000 0.445 207 A N -0.873 122.089 122.820 0.237 0.000 1.917 207 A HA -0.312 4.002 4.320 -0.010 0.000 0.219 207 A C 2.172 179.858 177.584 0.169 0.000 1.182 207 A CA 2.357 54.531 52.037 0.228 0.000 0.633 207 A CB -0.876 18.285 19.000 0.269 0.000 0.819 207 A HN 0.684 nan 8.150 nan 0.000 0.448 208 Y N 0.640 121.011 120.300 0.119 0.000 2.128 208 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 208 Y C 2.342 178.313 175.900 0.119 0.000 1.154 208 Y CA 2.192 60.374 58.100 0.136 0.000 1.149 208 Y CB -0.389 38.184 38.460 0.188 0.000 0.976 208 Y HN 0.070 nan 8.280 nan 0.000 0.505 209 V N 0.455 120.453 119.914 0.141 0.000 2.307 209 V HA -0.282 3.832 4.120 -0.010 0.000 0.245 209 V C 2.715 178.810 176.094 0.002 0.000 1.045 209 V CA 1.677 64.027 62.300 0.083 0.000 1.024 209 V CB -1.626 30.317 31.823 0.201 0.000 0.651 209 V HN 0.573 nan 8.190 nan 0.000 0.449 210 A N 0.205 123.027 122.820 0.004 0.000 1.917 210 A HA -0.341 3.973 4.320 -0.010 0.000 0.219 210 A C 2.061 179.619 177.584 -0.044 0.000 1.182 210 A CA 2.442 54.459 52.037 -0.034 0.000 0.633 210 A CB -0.728 18.246 19.000 -0.042 0.000 0.819 210 A HN 0.595 nan 8.150 nan 0.000 0.448 211 D N -0.582 119.788 120.400 -0.051 0.000 2.084 211 D HA -0.137 4.497 4.640 -0.010 0.000 0.196 211 D C 1.815 178.049 176.300 -0.109 0.000 0.985 211 D CA 1.338 55.299 54.000 -0.066 0.000 0.826 211 D CB -0.378 40.383 40.800 -0.064 0.000 0.978 211 D HN 0.226 nan 8.370 nan 0.000 0.456 212 L N -0.010 121.087 121.223 -0.210 0.000 2.089 212 L HA -0.128 4.206 4.340 -0.010 0.000 0.213 212 L C 1.807 178.646 176.870 -0.052 0.000 1.079 212 L CA 1.603 56.341 54.840 -0.170 0.000 0.758 212 L CB -0.175 41.748 42.059 -0.228 0.000 0.891 212 L HN 0.192 nan 8.230 nan 0.000 0.433 213 L N -0.844 120.357 121.223 -0.037 0.000 2.667 213 L HA 0.140 4.474 4.340 -0.010 0.000 0.232 213 L C 0.338 177.180 176.870 -0.046 0.000 1.138 213 L CA -0.311 54.510 54.840 -0.030 0.000 0.921 213 L CB -0.020 42.014 42.059 -0.042 0.000 1.180 213 L HN 0.083 nan 8.230 nan 0.000 0.487 214 K N 1.200 121.574 120.400 -0.043 0.000 3.150 214 K HA -0.151 4.163 4.320 -0.010 0.000 0.267 214 K C -0.501 176.063 176.600 -0.060 0.000 1.028 214 K CA 0.727 56.992 56.287 -0.037 0.000 0.753 214 K CB -1.749 30.735 32.500 -0.027 0.000 1.288 214 K HN 0.217 nan 8.250 nan 0.000 0.473 215 I N 0.543 121.067 120.570 -0.077 0.000 2.404 215 I HA 0.255 4.419 4.170 -0.010 0.000 0.293 215 I C -1.987 174.047 176.117 -0.139 0.000 0.992 215 I CA -2.737 58.489 61.300 -0.122 0.000 1.149 215 I CB 1.255 39.177 38.000 -0.131 0.000 1.315 215 I HN -0.215 nan 8.210 nan 0.000 0.446 216 P HA -0.008 nan 4.420 nan 0.000 0.260 216 P C -0.428 176.737 177.300 -0.226 0.000 1.172 216 P CA 0.360 63.260 63.100 -0.333 0.000 0.760 216 P CB 0.595 31.768 31.700 -0.878 0.000 0.773 217 V N 5.562 125.417 119.914 -0.097 0.000 2.555 217 V HA 0.503 4.617 4.120 -0.010 0.000 0.302 217 V C -0.617 175.367 176.094 -0.183 0.000 1.038 217 V CA -0.648 61.526 62.300 -0.211 0.000 0.887 217 V CB 2.161 33.835 31.823 -0.248 0.000 0.991 217 V HN 0.147 nan 8.190 nan 0.000 0.434 218 V N 6.637 126.341 119.914 -0.352 0.000 2.823 218 V HA 0.644 4.758 4.120 -0.010 0.000 0.312 218 V C -0.992 174.841 176.094 -0.435 0.000 1.072 218 V CA -0.607 61.573 62.300 -0.200 0.000 0.937 218 V CB 1.958 33.732 31.823 -0.082 0.000 1.013 218 V HN 0.759 nan 8.190 nan 0.000 0.430 219 F N 3.511 123.474 119.950 0.022 0.000 2.532 219 F HA 0.731 5.251 4.527 -0.012 0.000 0.321 219 F C -0.248 175.591 175.800 0.065 0.000 1.089 219 F CA -0.888 57.134 58.000 0.035 0.000 0.926 219 F CB 1.620 40.638 39.000 0.030 0.000 1.168 219 F HN 0.104 nan 8.300 nan 0.000 0.459 220 L N 4.132 125.508 121.223 0.254 0.000 2.372 220 L HA 0.507 4.841 4.340 -0.010 0.000 0.273 220 L C -0.700 176.298 176.870 0.214 0.000 0.989 220 L CA -0.703 54.266 54.840 0.215 0.000 0.841 220 L CB 1.379 43.551 42.059 0.188 0.000 1.225 220 L HN 0.440 nan 8.230 nan 0.000 0.414 221 K N 3.236 123.765 120.400 0.215 0.000 2.450 221 K HA 0.673 4.987 4.320 -0.010 0.000 0.257 221 K C -0.728 175.984 176.600 0.187 0.000 0.953 221 K CA -0.371 56.019 56.287 0.170 0.000 0.844 221 K CB 2.529 35.094 32.500 0.107 0.000 1.103 221 K HN 0.589 nan 8.250 nan 0.000 0.429 222 A N 3.020 125.933 122.820 0.154 0.000 2.276 222 A HA 0.421 4.735 4.320 -0.010 0.000 0.316 222 A C -0.097 177.568 177.584 0.134 0.000 1.229 222 A CA -0.671 51.459 52.037 0.154 0.000 0.851 222 A CB 0.647 19.717 19.000 0.118 0.000 1.165 222 A HN 0.395 nan 8.150 nan 0.000 0.513 223 V N 3.659 123.662 119.914 0.149 0.000 2.439 223 V HA 0.150 4.264 4.120 -0.010 0.000 0.271 223 V C 1.507 177.657 176.094 0.093 0.000 1.040 223 V CA 0.982 63.345 62.300 0.105 0.000 1.002 223 V CB 0.449 32.346 31.823 0.123 0.000 1.000 223 V HN 1.085 nan 8.190 nan 0.000 0.477 224 T N -0.200 114.416 114.554 0.104 0.000 3.037 224 T HA 0.159 4.503 4.350 -0.010 0.000 0.251 224 T C 0.254 175.009 174.700 0.091 0.000 1.079 224 T CA 0.204 62.373 62.100 0.114 0.000 1.067 224 T CB 0.054 69.057 68.868 0.225 0.000 0.948 224 T HN 0.793 nan 8.240 nan 0.000 0.496 225 D N 0.332 120.769 120.400 0.061 0.000 2.663 225 D HA 0.253 4.887 4.640 -0.010 0.000 0.233 225 D C -1.399 174.870 176.300 -0.052 0.000 1.240 225 D CA -0.794 53.218 54.000 0.020 0.000 0.774 225 D CB 1.307 42.138 40.800 0.052 0.000 1.443 225 D HN 0.149 nan 8.370 nan 0.000 0.441 226 L N 1.869 123.048 121.223 -0.073 0.000 2.262 226 L HA 0.240 4.574 4.340 -0.010 0.000 0.288 226 L C 1.534 178.279 176.870 -0.209 0.000 1.035 226 L CA -0.847 53.913 54.840 -0.133 0.000 0.820 226 L CB 1.897 43.913 42.059 -0.071 0.000 1.204 226 L HN 0.309 nan 8.230 nan 0.000 0.424 227 V N 1.427 121.100 119.914 -0.402 0.000 2.490 227 V HA -0.199 3.915 4.120 -0.010 0.000 0.250 227 V C 1.444 177.319 176.094 -0.366 0.000 1.061 227 V CA 1.968 63.974 62.300 -0.490 0.000 1.064 227 V CB -0.468 30.802 31.823 -0.922 0.000 0.670 227 V HN 0.959 nan 8.190 nan 0.000 0.461 228 D N -0.511 119.692 120.400 -0.328 0.000 2.388 228 D HA 0.215 4.849 4.640 -0.010 0.000 0.221 228 D C 0.781 177.054 176.300 -0.045 0.000 1.133 228 D CA 0.400 54.344 54.000 -0.093 0.000 0.831 228 D CB 0.012 40.861 40.800 0.081 0.000 0.962 228 D HN 0.308 nan 8.370 nan 0.000 0.502 229 G N 0.606 109.363 108.800 -0.070 0.000 2.606 229 G HA2 0.357 4.311 3.960 -0.010 0.000 0.262 229 G HA3 0.357 4.311 3.960 -0.010 0.000 0.262 229 G C 0.142 175.025 174.900 -0.028 0.000 1.394 229 G CA -0.315 44.764 45.100 -0.036 0.000 1.044 229 G HN 0.147 nan 8.290 nan 0.000 0.553 230 D N -2.206 118.184 120.400 -0.017 0.000 2.398 230 D HA 0.309 4.943 4.640 -0.010 0.000 0.210 230 D C 1.081 177.374 176.300 -0.011 0.000 1.094 230 D CA 0.280 54.273 54.000 -0.012 0.000 0.839 230 D CB -0.001 40.796 40.800 -0.005 0.000 0.963 230 D HN 0.557 nan 8.370 nan 0.000 0.506 231 K N 1.505 121.897 120.400 -0.013 0.000 2.174 231 K HA 0.521 4.835 4.320 -0.010 0.000 0.275 231 K C -2.572 174.022 176.600 -0.011 0.000 1.015 231 K CA -1.786 54.496 56.287 -0.008 0.000 0.933 231 K CB -0.595 31.904 32.500 -0.003 0.000 1.025 231 K HN -0.013 nan 8.250 nan 0.000 0.463 232 P HA 0.114 nan 4.420 nan 0.000 0.265 232 P C 0.714 178.018 177.300 0.007 0.000 1.193 232 P CA -0.173 62.926 63.100 -0.002 0.000 0.765 232 P CB 0.825 32.529 31.700 0.006 0.000 0.823 233 T N 2.099 116.651 114.554 -0.004 0.000 2.635 233 T HA -0.257 4.087 4.350 -0.010 0.000 0.267 233 T C 1.763 176.505 174.700 0.070 0.000 1.040 233 T CA 2.143 64.245 62.100 0.004 0.000 1.156 233 T CB -0.663 68.181 68.868 -0.041 0.000 0.863 233 T HN 0.495 nan 8.240 nan 0.000 0.430 234 A N 1.385 124.245 122.820 0.067 0.000 1.883 234 A HA -0.146 4.168 4.320 -0.010 0.000 0.217 234 A C 2.257 179.936 177.584 0.158 0.000 1.186 234 A CA 1.850 53.966 52.037 0.132 0.000 0.624 234 A CB -0.569 18.480 19.000 0.081 0.000 0.822 234 A HN 0.430 nan 8.150 nan 0.000 0.444 235 E N -0.398 119.853 120.200 0.084 0.000 2.072 235 E HA -0.122 4.223 4.350 -0.010 0.000 0.191 235 E C 1.953 178.580 176.600 0.045 0.000 0.985 235 E CA 1.341 57.773 56.400 0.053 0.000 0.801 235 E CB -0.266 29.452 29.700 0.029 0.000 0.750 235 E HN 0.795 nan 8.360 nan 0.000 0.452 236 E N -0.445 119.789 120.200 0.057 0.000 2.047 236 E HA -0.183 4.161 4.350 -0.010 0.000 0.191 236 E C 1.823 178.464 176.600 0.069 0.000 0.987 236 E CA 0.826 57.254 56.400 0.046 0.000 0.799 236 E CB -0.199 29.523 29.700 0.037 0.000 0.752 236 E HN 0.262 nan 8.360 nan 0.000 0.449 237 F N 1.334 121.273 119.950 -0.019 0.000 2.091 237 F HA -0.246 4.278 4.527 -0.006 0.000 0.299 237 F C 1.738 177.535 175.800 -0.005 0.000 1.103 237 F CA 1.590 59.583 58.000 -0.013 0.000 1.228 237 F CB -0.315 38.677 39.000 -0.013 0.000 0.984 237 F HN 0.011 nan 8.300 nan 0.000 0.477 238 L N 0.051 121.114 121.223 -0.267 0.000 2.044 238 L HA -0.201 4.133 4.340 -0.010 0.000 0.205 238 L C 2.743 179.465 176.870 -0.246 0.000 1.075 238 L CA 1.741 56.357 54.840 -0.374 0.000 0.747 238 L CB -1.016 40.968 42.059 -0.125 0.000 0.903 238 L HN 0.298 nan 8.230 nan 0.000 0.435 239 Q N 0.301 120.024 119.800 -0.128 0.000 2.135 239 Q HA -0.212 4.122 4.340 -0.010 0.000 0.204 239 Q C 1.317 177.260 176.000 -0.095 0.000 0.981 239 Q CA 1.617 57.368 55.803 -0.087 0.000 0.856 239 Q CB 0.071 28.783 28.738 -0.044 0.000 0.902 239 Q HN 0.496 nan 8.270 nan 0.000 0.425 240 N N 0.303 118.938 118.700 -0.107 0.000 2.280 240 N HA -0.026 4.708 4.740 -0.010 0.000 0.192 240 N C 1.465 176.908 175.510 -0.112 0.000 1.109 240 N CA 0.055 53.057 53.050 -0.079 0.000 0.855 240 N CB 0.160 38.628 38.487 -0.030 0.000 0.974 240 N HN 0.192 nan 8.380 nan 0.000 0.482 241 L N 1.374 122.466 121.223 -0.219 0.000 1.990 241 L HA -0.143 4.191 4.340 -0.010 0.000 0.213 241 L C 1.874 178.669 176.870 -0.125 0.000 1.072 241 L CA 1.907 56.600 54.840 -0.245 0.000 0.755 241 L CB -1.209 40.586 42.059 -0.440 0.000 0.889 241 L HN 0.042 nan 8.230 nan 0.000 0.432 242 T N -1.219 113.270 114.554 -0.108 0.000 2.737 242 T HA -0.132 4.212 4.350 -0.010 0.000 0.265 242 T C 1.950 176.621 174.700 -0.047 0.000 1.038 242 T CA 1.615 63.673 62.100 -0.069 0.000 1.144 242 T CB -0.332 68.499 68.868 -0.062 0.000 0.866 242 T HN 0.212 nan 8.240 nan 0.000 0.434 243 V N 1.164 121.052 119.914 -0.043 0.000 2.427 243 V HA -0.095 4.019 4.120 -0.010 0.000 0.248 243 V C 2.624 178.709 176.094 -0.015 0.000 1.051 243 V CA 1.136 63.420 62.300 -0.027 0.000 1.048 243 V CB -0.578 31.231 31.823 -0.023 0.000 0.666 243 V HN 0.305 nan 8.190 nan 0.000 0.456 244 V N -0.246 119.661 119.914 -0.013 0.000 2.453 244 V HA -0.216 3.898 4.120 -0.010 0.000 0.247 244 V C 2.568 178.671 176.094 0.016 0.000 1.048 244 V CA 2.338 64.644 62.300 0.011 0.000 1.049 244 V CB -0.904 30.936 31.823 0.027 0.000 0.672 244 V HN 0.587 nan 8.190 nan 0.000 0.457 245 T N 0.703 115.257 114.554 0.000 0.000 2.699 245 T HA -0.227 4.117 4.350 -0.010 0.000 0.268 245 T C 2.070 176.766 174.700 -0.008 0.000 1.036 245 T CA 1.777 63.876 62.100 -0.000 0.000 1.147 245 T CB -0.404 68.454 68.868 -0.018 0.000 0.862 245 T HN 0.584 nan 8.240 nan 0.000 0.446 246 A N 1.359 124.170 122.820 -0.015 0.000 1.902 246 A HA 0.159 4.473 4.320 -0.010 0.000 0.217 246 A C 2.665 180.244 177.584 -0.008 0.000 1.181 246 A CA 1.855 53.881 52.037 -0.019 0.000 0.623 246 A CB -1.143 17.843 19.000 -0.022 0.000 0.818 246 A HN 0.512 nan 8.150 nan 0.000 0.443 247 A N -0.365 122.457 122.820 0.003 0.000 1.883 247 A HA -0.086 4.229 4.320 -0.010 0.000 0.217 247 A C 2.142 179.740 177.584 0.024 0.000 1.186 247 A CA 1.813 53.858 52.037 0.013 0.000 0.624 247 A CB -0.751 18.262 19.000 0.021 0.000 0.822 247 A HN 0.740 nan 8.150 nan 0.000 0.444 248 L N 0.134 121.376 121.223 0.033 0.000 2.013 248 L HA -0.219 4.115 4.340 -0.010 0.000 0.212 248 L C 2.398 179.283 176.870 0.026 0.000 1.073 248 L CA 2.791 57.658 54.840 0.045 0.000 0.753 248 L CB -0.599 41.490 42.059 0.050 0.000 0.890 248 L HN 0.579 nan 8.230 nan 0.000 0.432 249 E N -0.270 119.929 120.200 -0.000 0.000 2.038 249 E HA -0.202 4.142 4.350 -0.010 0.000 0.195 249 E C 2.097 178.702 176.600 0.007 0.000 1.000 249 E CA 1.462 57.852 56.400 -0.018 0.000 0.803 249 E CB -0.679 28.998 29.700 -0.038 0.000 0.750 249 E HN 0.583 nan 8.360 nan 0.000 0.448 250 G N 0.188 108.991 108.800 0.005 0.000 2.513 250 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.219 250 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.219 250 G C 1.717 176.638 174.900 0.037 0.000 1.160 250 G CA 1.871 46.978 45.100 0.011 0.000 0.767 250 G HN 0.367 nan 8.290 nan 0.000 0.571 251 T N 1.501 116.081 114.554 0.043 0.000 2.770 251 T HA 0.121 4.465 4.350 -0.010 0.000 0.263 251 T C 2.845 177.602 174.700 0.096 0.000 1.039 251 T CA 1.468 63.603 62.100 0.058 0.000 1.142 251 T CB -0.451 68.449 68.868 0.053 0.000 0.868 251 T HN 0.399 nan 8.240 nan 0.000 0.435 252 A N 1.476 124.360 122.820 0.107 0.000 1.908 252 A HA -0.172 4.142 4.320 -0.010 0.000 0.218 252 A C 2.533 180.227 177.584 0.184 0.000 1.181 252 A CA 2.211 54.344 52.037 0.160 0.000 0.627 252 A CB -1.372 17.646 19.000 0.030 0.000 0.818 252 A HN 0.475 nan 8.150 nan 0.000 0.445 253 T N -0.149 114.511 114.554 0.177 0.000 2.746 253 T HA -0.145 4.199 4.350 -0.010 0.000 0.267 253 T C 1.928 176.772 174.700 0.241 0.000 1.039 253 T CA 1.907 64.180 62.100 0.288 0.000 1.142 253 T CB -0.204 68.744 68.868 0.133 0.000 0.866 253 T HN 0.583 nan 8.240 nan 0.000 0.444 254 K N 0.425 120.920 120.400 0.159 0.000 2.148 254 K HA 0.012 4.326 4.320 -0.010 0.000 0.204 254 K C 2.249 178.965 176.600 0.193 0.000 1.050 254 K CA 0.611 56.990 56.287 0.154 0.000 0.942 254 K CB -0.277 32.281 32.500 0.097 0.000 0.724 254 K HN 0.121 nan 8.250 nan 0.000 0.446 255 V N 1.529 121.548 119.914 0.175 0.000 2.307 255 V HA -0.233 3.881 4.120 -0.010 0.000 0.245 255 V C 2.083 178.316 176.094 0.231 0.000 1.045 255 V CA 1.581 63.990 62.300 0.182 0.000 1.024 255 V CB -0.346 31.565 31.823 0.147 0.000 0.651 255 V HN 0.278 nan 8.190 nan 0.000 0.449 256 I N 0.608 121.308 120.570 0.216 0.000 2.163 256 I HA -0.266 3.898 4.170 -0.010 0.000 0.243 256 I C 2.357 178.598 176.117 0.207 0.000 1.085 256 I CA 1.633 63.023 61.300 0.150 0.000 1.347 256 I CB -0.589 37.377 38.000 -0.056 0.000 1.044 256 I HN 0.376 nan 8.210 nan 0.000 0.408 257 N N 0.642 119.499 118.700 0.261 0.000 2.223 257 N HA -0.203 4.532 4.740 -0.010 0.000 0.185 257 N C 1.724 177.366 175.510 0.220 0.000 1.016 257 N CA 1.314 54.524 53.050 0.267 0.000 0.863 257 N CB -0.470 38.165 38.487 0.247 0.000 0.983 257 N HN 0.324 nan 8.380 nan 0.000 0.429 258 F N 1.420 121.430 119.950 0.100 0.000 2.163 258 F HA 0.095 4.616 4.527 -0.010 0.000 0.297 258 F C 2.103 177.939 175.800 0.061 0.000 1.094 258 F CA 0.754 58.797 58.000 0.073 0.000 1.290 258 F CB -0.183 38.855 39.000 0.063 0.000 1.017 258 F HN -0.112 nan 8.300 nan 0.000 0.483 259 I N 0.394 121.108 120.570 0.241 0.000 2.286 259 I HA -0.302 3.862 4.170 -0.010 0.000 0.248 259 I C 0.545 176.666 176.117 0.007 0.000 1.115 259 I CA 0.826 62.194 61.300 0.112 0.000 1.392 259 I CB -0.863 37.207 38.000 0.118 0.000 1.065 259 I HN 0.118 nan 8.210 nan 0.000 0.418 260 N N 1.227 119.952 118.700 0.042 0.000 2.365 260 N HA 0.010 4.744 4.740 -0.010 0.000 0.265 260 N C 0.888 176.378 175.510 -0.034 0.000 1.288 260 N CA 1.317 54.386 53.050 0.031 0.000 0.869 260 N CB 0.372 38.917 38.487 0.096 0.000 1.071 260 N HN 0.416 nan 8.380 nan 0.000 0.480 261 G N 2.468 111.248 108.800 -0.033 0.000 2.179 261 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.260 261 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.260 261 G C 0.292 175.154 174.900 -0.062 0.000 0.977 261 G CA 0.150 45.221 45.100 -0.048 0.000 0.641 261 G HN 0.656 nan 8.290 nan 0.000 0.533 262 R N 0.740 121.195 120.500 -0.075 0.000 2.500 262 R HA 0.458 4.792 4.340 -0.010 0.000 0.275 262 R C 0.747 177.028 176.300 -0.031 0.000 1.051 262 R CA 0.051 56.108 56.100 -0.071 0.000 1.088 262 R CB 0.434 30.671 30.300 -0.105 0.000 1.063 262 R HN 0.576 nan 8.270 nan 0.000 0.511 263 N N 0.684 119.376 118.700 -0.013 0.000 2.476 263 N HA 0.097 4.831 4.740 -0.010 0.000 0.287 263 N C 0.757 176.291 175.510 0.040 0.000 1.262 263 N CA -0.555 52.497 53.050 0.003 0.000 0.980 263 N CB 0.397 38.888 38.487 0.006 0.000 1.163 263 N HN 0.405 nan 8.380 nan 0.000 0.592 264 L N -0.820 120.435 121.223 0.053 0.000 2.141 264 L HA -0.083 4.251 4.340 -0.010 0.000 0.209 264 L C 2.016 179.049 176.870 0.272 0.000 1.094 264 L CA 0.982 55.906 54.840 0.141 0.000 0.763 264 L CB -0.461 41.630 42.059 0.053 0.000 0.908 264 L HN 0.587 nan 8.230 nan 0.000 0.437 265 S N -0.271 115.529 115.700 0.167 0.000 2.382 265 S HA -0.176 4.288 4.470 -0.010 0.000 0.228 265 S C 1.349 176.010 174.600 0.102 0.000 1.027 265 S CA 1.344 59.616 58.200 0.121 0.000 0.991 265 S CB -0.304 62.940 63.200 0.072 0.000 0.823 265 S HN 0.454 nan 8.310 nan 0.000 0.469 266 D N 0.422 120.877 120.400 0.091 0.000 2.348 266 D HA 0.359 4.993 4.640 -0.010 0.000 0.216 266 D C 0.248 176.640 176.300 0.154 0.000 0.970 266 D CA 0.392 54.438 54.000 0.078 0.000 0.889 266 D CB -0.041 40.766 40.800 0.012 0.000 0.912 266 D HN 0.136 nan 8.370 nan 0.000 0.524 267 L N 0.000 121.346 121.223 0.205 0.000 2.949 267 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 267 L CA 0.000 55.019 54.840 0.298 0.000 0.813 267 L CB 0.000 42.318 42.059 0.431 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502