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 3byw_1_B DATA FIRST_RESID 39 DATA SEQUENCE QSSVSWPQNG SLNSVSAPLX SYTPISFDAK IPVASVDKLR KDQDLILGTL DATA SEQUENCE PANSEDAGAR GLFVRANDDG LQITSHGELV LDLSKRELAQ LPADATIAIS DATA SEQUENCE ATEDETTAGI EGDDSTTETV ERDVRPIIXG IYTELESNAA ADLLNAGLNA DATA SEQUENCE HVEINSRFT 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 175.966 176.000 -0.056 0.000 1.003 39 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 39 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 40 S N 0.860 116.521 115.700 -0.065 0.000 2.638 40 S HA 0.776 5.246 4.470 -0.000 0.000 0.298 40 S C -0.902 173.691 174.600 -0.012 0.000 1.111 40 S CA -0.350 57.831 58.200 -0.032 0.000 1.027 40 S CB 1.883 65.067 63.200 -0.027 0.000 1.064 40 S HN 0.512 nan 8.310 nan 0.000 0.525 41 S N 0.722 116.425 115.700 0.006 0.000 2.566 41 S HA 0.747 5.217 4.470 -0.000 0.000 0.298 41 S C -1.136 173.484 174.600 0.034 0.000 1.083 41 S CA -0.622 57.590 58.200 0.020 0.000 0.978 41 S CB 1.759 64.972 63.200 0.020 0.000 1.073 41 S HN 0.636 nan 8.310 nan 0.000 0.491 42 V N 1.556 121.498 119.914 0.048 0.000 2.760 42 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 42 V C -0.850 175.298 176.094 0.090 0.000 1.077 42 V CA -0.137 62.203 62.300 0.067 0.000 0.910 42 V CB 2.034 33.898 31.823 0.070 0.000 1.008 42 V HN 0.765 nan 8.190 nan 0.000 0.424 43 S N 5.070 120.836 115.700 0.110 0.000 2.568 43 S HA 0.855 5.325 4.470 -0.000 0.000 0.302 43 S C -1.642 173.096 174.600 0.229 0.000 1.082 43 S CA -0.487 57.794 58.200 0.135 0.000 1.009 43 S CB 1.747 64.994 63.200 0.079 0.000 1.069 43 S HN 1.049 nan 8.310 nan 0.000 0.500 44 W N 2.609 123.915 121.300 0.010 0.000 3.479 44 W HA 0.549 5.209 4.660 -0.000 0.000 0.304 44 W C -2.786 173.738 176.519 0.008 0.000 1.243 44 W CA -1.350 56.001 57.345 0.010 0.000 1.202 44 W CB 0.172 29.639 29.460 0.011 0.000 1.346 44 W HN 0.487 nan 8.180 nan 0.000 0.539 45 P HA 0.227 nan 4.420 nan 0.000 0.271 45 P C -1.329 175.684 177.300 -0.478 0.000 1.233 45 P CA -0.058 62.239 63.100 -1.339 0.000 0.789 45 P CB 0.668 31.668 31.700 -1.166 0.000 0.951 46 Q N 0.978 120.585 119.800 -0.322 0.000 2.345 46 Q HA 0.341 4.681 4.340 -0.000 0.000 0.268 46 Q C -0.168 175.772 176.000 -0.099 0.000 1.054 46 Q CA -0.736 55.004 55.803 -0.105 0.000 0.835 46 Q CB 1.652 30.402 28.738 0.020 0.000 1.339 46 Q HN 0.450 nan 8.270 nan 0.000 0.447 47 N N 0.176 118.837 118.700 -0.065 0.000 1.220 47 N HA -0.257 4.483 4.740 -0.000 0.000 0.114 47 N C 0.124 175.578 175.510 -0.093 0.000 0.835 47 N CA 1.429 54.443 53.050 -0.061 0.000 0.863 47 N CB -1.012 37.451 38.487 -0.041 0.000 0.992 47 N HN 0.803 nan 8.380 nan 0.000 0.632 48 G N -1.163 107.587 108.800 -0.084 0.000 4.291 48 G HA2 0.453 4.413 3.960 -0.000 0.000 0.304 48 G HA3 0.453 4.413 3.960 -0.000 0.000 0.304 48 G C -0.690 174.143 174.900 -0.111 0.000 1.264 48 G CA 0.425 45.465 45.100 -0.101 0.000 1.039 48 G HN 0.451 nan 8.290 nan 0.000 0.578 49 S N -0.078 115.539 115.700 -0.138 0.000 2.482 49 S HA 0.456 4.926 4.470 -0.000 0.000 0.303 49 S C 0.609 175.096 174.600 -0.189 0.000 1.091 49 S CA -0.613 57.521 58.200 -0.110 0.000 1.057 49 S CB 1.262 64.432 63.200 -0.049 0.000 1.031 49 S HN 0.023 nan 8.310 nan 0.000 0.485 50 L N 4.253 125.413 121.223 -0.105 0.000 2.591 50 L HA 0.302 4.642 4.340 -0.000 0.000 0.228 50 L C 0.747 177.756 176.870 0.232 0.000 1.133 50 L CA 0.543 55.357 54.840 -0.043 0.000 0.880 50 L CB -1.464 40.607 42.059 0.019 0.000 1.033 50 L HN 0.652 nan 8.230 nan 0.000 0.450 51 N N -0.809 117.993 118.700 0.171 0.000 2.395 51 N HA 0.012 4.752 4.740 -0.000 0.000 0.246 51 N C 0.349 176.085 175.510 0.377 0.000 1.246 51 N CA -0.149 53.030 53.050 0.214 0.000 0.879 51 N CB 0.459 39.022 38.487 0.128 0.000 1.098 51 N HN 0.071 nan 8.380 nan 0.000 0.444 52 S N 0.584 116.426 115.700 0.236 0.000 2.568 52 S HA 0.165 4.635 4.470 -0.000 0.000 0.282 52 S C 0.079 174.771 174.600 0.154 0.000 1.338 52 S CA -0.709 57.577 58.200 0.143 0.000 1.045 52 S CB 0.603 63.822 63.200 0.032 0.000 0.873 52 S HN 0.394 nan 8.310 nan 0.000 0.516 53 V N 0.180 120.145 119.914 0.085 0.000 2.709 53 V HA 0.820 4.940 4.120 -0.000 0.000 0.308 53 V C -0.161 175.949 176.094 0.027 0.000 1.062 53 V CA -1.048 61.313 62.300 0.102 0.000 0.901 53 V CB 1.717 33.667 31.823 0.211 0.000 1.003 53 V HN 0.843 nan 8.190 nan 0.000 0.425 54 S N 2.972 118.694 115.700 0.037 0.000 2.554 54 S HA 0.833 5.303 4.470 -0.000 0.000 0.278 54 S C 0.202 174.826 174.600 0.039 0.000 1.242 54 S CA -0.036 58.177 58.200 0.023 0.000 1.051 54 S CB 1.564 64.778 63.200 0.024 0.000 0.986 54 S HN 2.169 nan 8.310 nan 0.000 0.502 55 A N 2.799 125.639 122.820 0.033 0.000 3.204 55 A HA 0.595 4.915 4.320 -0.000 0.000 0.327 55 A C -2.426 175.191 177.584 0.054 0.000 0.998 55 A CA -1.253 50.812 52.037 0.047 0.000 0.891 55 A CB -0.817 18.210 19.000 0.045 0.000 1.061 55 A HN 0.699 nan 8.150 nan 0.000 0.478 56 P HA 0.413 nan 4.420 nan 0.000 0.275 56 P C 0.051 177.408 177.300 0.095 0.000 1.228 56 P CA -0.474 62.671 63.100 0.074 0.000 0.786 56 P CB 0.684 32.428 31.700 0.073 0.000 0.927 60 Y N -1.704 118.612 120.300 0.026 0.000 2.750 60 Y HA 0.791 5.341 4.550 -0.000 0.000 0.335 60 Y C -0.874 175.047 175.900 0.036 0.000 1.252 60 Y CA -1.207 56.906 58.100 0.022 0.000 1.064 60 Y CB 0.776 39.288 38.460 0.087 0.000 1.321 60 Y HN 0.592 nan 8.280 nan 0.000 0.451 61 T N 4.028 118.754 114.554 0.285 0.000 2.756 61 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 61 T C -2.614 172.261 174.700 0.292 0.000 0.985 61 T CA -1.264 60.967 62.100 0.219 0.000 0.955 61 T CB 0.922 69.857 68.868 0.112 0.000 0.930 61 T HN 0.425 nan 8.240 nan 0.000 0.451 62 P HA 0.241 nan 4.420 nan 0.000 0.272 62 P C 0.978 178.344 177.300 0.111 0.000 1.230 62 P CA -0.596 62.627 63.100 0.205 0.000 0.788 62 P CB 0.950 32.783 31.700 0.221 0.000 0.949 63 I N -0.321 120.280 120.570 0.051 0.000 2.127 63 I HA -0.157 4.013 4.170 -0.000 0.000 0.241 63 I C 1.488 177.624 176.117 0.033 0.000 1.075 63 I CA 2.021 63.336 61.300 0.026 0.000 1.334 63 I CB -1.214 36.778 38.000 -0.013 0.000 1.040 63 I HN 0.522 nan 8.210 nan 0.000 0.405 64 S N -1.149 114.567 115.700 0.026 0.000 2.607 64 S HA 0.607 5.077 4.470 -0.000 0.000 0.273 64 S C -1.085 173.566 174.600 0.085 0.000 1.148 64 S CA -0.766 57.461 58.200 0.044 0.000 0.833 64 S CB 2.758 65.954 63.200 -0.007 0.000 1.130 64 S HN 0.078 nan 8.310 nan 0.000 0.470 65 F N 1.933 121.858 119.950 -0.042 0.000 2.561 65 F HA 0.637 5.164 4.527 -0.000 0.000 0.313 65 F C -1.741 174.048 175.800 -0.017 0.000 1.126 65 F CA -0.464 57.512 58.000 -0.040 0.000 0.918 65 F CB 1.646 40.634 39.000 -0.020 0.000 1.199 65 F HN 0.893 nan 8.300 nan 0.000 0.444 66 D N 4.609 124.520 120.400 -0.815 0.000 2.645 66 D HA 0.702 5.342 4.640 -0.000 0.000 0.228 66 D C -1.852 173.977 176.300 -0.785 0.000 1.148 66 D CA -0.756 52.892 54.000 -0.587 0.000 0.860 66 D CB 2.216 42.898 40.800 -0.197 0.000 1.548 66 D HN 0.807 nan 8.370 nan 0.000 0.460 67 A N 1.085 123.661 122.820 -0.407 0.000 2.515 67 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 67 A C -1.180 176.363 177.584 -0.068 0.000 1.059 67 A CA -0.935 50.971 52.037 -0.218 0.000 0.698 67 A CB 1.912 20.872 19.000 -0.068 0.000 1.289 67 A HN 0.348 nan 8.150 nan 0.000 0.404 68 K N 2.375 122.749 120.400 -0.042 0.000 2.339 68 K HA 0.501 4.821 4.320 -0.000 0.000 0.264 68 K C -1.107 175.498 176.600 0.009 0.000 0.986 68 K CA -0.377 55.903 56.287 -0.012 0.000 0.866 68 K CB 1.377 33.866 32.500 -0.020 0.000 1.103 68 K HN 0.563 nan 8.250 nan 0.000 0.441 69 I N 4.709 125.294 120.570 0.025 0.000 2.390 69 I HA 0.272 4.442 4.170 -0.000 0.000 0.283 69 I C -2.403 173.731 176.117 0.027 0.000 1.016 69 I CA -3.046 58.275 61.300 0.035 0.000 1.151 69 I CB 0.960 38.993 38.000 0.055 0.000 1.293 69 I HN 0.078 nan 8.210 nan 0.000 0.458 70 P HA -0.051 nan 4.420 nan 0.000 0.266 70 P C 1.346 178.659 177.300 0.022 0.000 1.193 70 P CA 0.094 63.205 63.100 0.018 0.000 0.770 70 P CB 0.737 32.446 31.700 0.015 0.000 0.836 71 V N 0.355 120.281 119.914 0.020 0.000 3.217 71 V HA -0.037 4.083 4.120 -0.000 0.000 0.264 71 V C 1.747 177.853 176.094 0.020 0.000 1.135 71 V CA 1.526 63.840 62.300 0.022 0.000 1.142 71 V CB -1.684 30.150 31.823 0.019 0.000 0.754 71 V HN 0.502 nan 8.190 nan 0.000 0.484 72 A N 0.351 123.182 122.820 0.018 0.000 2.209 72 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 72 A C 2.333 179.929 177.584 0.020 0.000 1.158 72 A CA 1.492 53.539 52.037 0.017 0.000 0.742 72 A CB -0.640 18.368 19.000 0.014 0.000 0.790 72 A HN 0.545 nan 8.150 nan 0.000 0.472 73 S N -0.395 115.320 115.700 0.024 0.000 2.402 73 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 73 S C 1.820 176.438 174.600 0.030 0.000 1.021 73 S CA 1.334 59.551 58.200 0.029 0.000 0.974 73 S CB -0.288 62.933 63.200 0.035 0.000 0.800 73 S HN 0.421 nan 8.310 nan 0.000 0.484 74 V N 2.146 122.077 119.914 0.028 0.000 2.490 74 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 74 V C 1.702 177.809 176.094 0.022 0.000 1.061 74 V CA 1.610 63.926 62.300 0.026 0.000 1.064 74 V CB -0.597 31.241 31.823 0.025 0.000 0.670 74 V HN 0.365 nan 8.190 nan 0.000 0.461 75 D N -0.194 120.217 120.400 0.019 0.000 2.347 75 D HA -0.013 4.627 4.640 -0.000 0.000 0.215 75 D C 1.597 177.907 176.300 0.017 0.000 0.976 75 D CA 0.738 54.748 54.000 0.016 0.000 0.884 75 D CB 0.011 40.819 40.800 0.014 0.000 0.915 75 D HN 0.413 nan 8.370 nan 0.000 0.526 76 K N 0.227 120.639 120.400 0.020 0.000 2.537 76 K HA 0.219 4.539 4.320 -0.000 0.000 0.206 76 K C 0.166 176.780 176.600 0.023 0.000 1.041 76 K CA -0.212 56.087 56.287 0.020 0.000 1.090 76 K CB 1.230 33.742 32.500 0.020 0.000 0.833 76 K HN 0.076 nan 8.250 nan 0.000 0.493 77 L N 1.690 122.927 121.223 0.024 0.000 2.417 77 L HA 0.218 4.558 4.340 -0.000 0.000 0.268 77 L C 0.845 177.728 176.870 0.021 0.000 1.158 77 L CA -0.410 54.445 54.840 0.025 0.000 0.819 77 L CB 0.492 42.566 42.059 0.025 0.000 1.112 77 L HN -0.002 nan 8.230 nan 0.000 0.458 78 R N 1.361 121.874 120.500 0.022 0.000 2.694 78 R HA 0.080 4.420 4.340 -0.000 0.000 0.268 78 R C -0.193 176.115 176.300 0.013 0.000 1.061 78 R CA -0.743 55.367 56.100 0.018 0.000 1.133 78 R CB 0.269 30.580 30.300 0.019 0.000 1.020 78 R HN 0.298 nan 8.270 nan 0.000 0.475 79 K N 2.236 122.642 120.400 0.010 0.000 2.504 79 K HA -0.146 4.174 4.320 -0.000 0.000 0.278 79 K C -0.063 176.540 176.600 0.005 0.000 1.025 79 K CA 1.059 57.350 56.287 0.007 0.000 1.093 79 K CB -0.036 32.467 32.500 0.005 0.000 0.873 79 K HN 0.592 nan 8.250 nan 0.000 0.483 80 D N 1.504 121.906 120.400 0.003 0.000 3.077 80 D HA -0.205 4.435 4.640 -0.000 0.000 0.217 80 D C -0.520 175.778 176.300 -0.003 0.000 1.162 80 D CA 1.051 55.050 54.000 -0.001 0.000 0.943 80 D CB -0.260 40.538 40.800 -0.004 0.000 1.122 80 D HN 0.517 nan 8.370 nan 0.000 0.413 81 Q N 0.368 120.169 119.800 0.003 0.000 2.266 81 Q HA 0.382 4.722 4.340 -0.000 0.000 0.261 81 Q C 0.964 176.969 176.000 0.009 0.000 0.985 81 Q CA -0.256 55.549 55.803 0.004 0.000 0.873 81 Q CB 1.775 30.521 28.738 0.013 0.000 1.306 81 Q HN 0.168 nan 8.270 nan 0.000 0.447 82 D N -0.231 120.173 120.400 0.007 0.000 2.498 82 D HA 0.040 4.680 4.640 -0.000 0.000 0.223 82 D C 0.032 176.352 176.300 0.033 0.000 1.125 82 D CA -0.294 53.714 54.000 0.014 0.000 0.835 82 D CB 0.174 40.975 40.800 0.003 0.000 1.086 82 D HN 0.234 nan 8.370 nan 0.000 0.510 83 L N 1.581 122.828 121.223 0.040 0.000 2.433 83 L HA 0.312 4.652 4.340 -0.000 0.000 0.275 83 L C 0.833 177.758 176.870 0.091 0.000 1.128 83 L CA 0.056 54.943 54.840 0.080 0.000 0.875 83 L CB 0.296 42.410 42.059 0.092 0.000 1.171 83 L HN 0.017 nan 8.230 nan 0.000 0.463 84 I N 4.705 125.335 120.570 0.100 0.000 2.494 84 I HA 0.047 4.217 4.170 -0.000 0.000 0.250 84 I C 0.314 176.499 176.117 0.114 0.000 1.112 84 I CA 0.534 61.890 61.300 0.094 0.000 1.438 84 I CB 0.136 38.185 38.000 0.082 0.000 1.111 84 I HN 0.494 nan 8.210 nan 0.000 0.431 85 L N 0.102 121.410 121.223 0.142 0.000 2.565 85 L HA 0.667 5.007 4.340 -0.000 0.000 0.261 85 L C -1.015 175.957 176.870 0.171 0.000 0.932 85 L CA -0.501 54.427 54.840 0.147 0.000 0.878 85 L CB 1.857 44.000 42.059 0.140 0.000 1.333 85 L HN -0.000 nan 8.230 nan 0.000 0.409 86 G N 0.309 109.233 108.800 0.206 0.000 2.605 86 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 86 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 86 G C 0.203 175.121 174.900 0.029 0.000 1.304 86 G CA 0.224 45.405 45.100 0.135 0.000 0.941 86 G HN 0.646 nan 8.290 nan 0.000 0.475 87 T N -1.923 112.452 114.554 -0.299 0.000 3.023 87 T HA 0.421 4.771 4.350 -0.000 0.000 0.253 87 T C 0.554 175.329 174.700 0.125 0.000 1.038 87 T CA 0.102 62.116 62.100 -0.143 0.000 0.962 87 T CB -0.209 68.423 68.868 -0.393 0.000 1.018 87 T HN 0.225 nan 8.240 nan 0.000 0.521 88 L N 1.674 122.988 121.223 0.152 0.000 2.371 88 L HA 0.600 4.940 4.340 -0.000 0.000 0.262 88 L C -2.666 174.066 176.870 -0.231 0.000 1.006 88 L CA -2.833 52.051 54.840 0.073 0.000 0.818 88 L CB 2.568 44.671 42.059 0.074 0.000 1.354 88 L HN -0.149 nan 8.230 nan 0.000 0.415 89 P HA 0.120 nan 4.420 nan 0.000 0.276 89 P C 0.116 177.256 177.300 -0.266 0.000 1.244 89 P CA -0.383 62.314 63.100 -0.671 0.000 0.801 89 P CB 1.272 32.623 31.700 -0.583 0.000 1.006 90 A N 2.416 125.108 122.820 -0.213 0.000 2.076 90 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 90 A C 1.221 178.722 177.584 -0.138 0.000 1.160 90 A CA 1.496 53.433 52.037 -0.166 0.000 0.653 90 A CB -0.966 17.947 19.000 -0.144 0.000 0.801 90 A HN 0.530 nan 8.150 nan 0.000 0.455 91 N N 0.205 118.830 118.700 -0.124 0.000 2.389 91 N HA 0.163 4.903 4.740 -0.000 0.000 0.260 91 N C -0.778 174.684 175.510 -0.081 0.000 1.191 91 N CA 0.013 53.007 53.050 -0.093 0.000 0.885 91 N CB 0.506 38.947 38.487 -0.076 0.000 1.162 91 N HN 0.196 nan 8.380 nan 0.000 0.512 92 S N 1.176 116.825 115.700 -0.084 0.000 2.565 92 S HA 0.126 4.596 4.470 -0.000 0.000 0.276 92 S C 0.423 174.990 174.600 -0.055 0.000 1.326 92 S CA -0.517 57.646 58.200 -0.062 0.000 1.045 92 S CB 1.218 64.386 63.200 -0.054 0.000 0.918 92 S HN 0.147 nan 8.310 nan 0.000 0.505 93 E N 1.866 122.039 120.200 -0.046 0.000 2.452 93 E HA -0.017 4.333 4.350 -0.000 0.000 0.261 93 E C 0.102 176.674 176.600 -0.046 0.000 0.987 93 E CA 0.214 56.588 56.400 -0.044 0.000 0.926 93 E CB -0.036 29.642 29.700 -0.036 0.000 0.934 93 E HN 0.612 nan 8.360 nan 0.000 0.452 94 D N 0.958 121.328 120.400 -0.050 0.000 2.882 94 D HA -0.266 4.374 4.640 -0.000 0.000 0.229 94 D C 0.945 177.215 176.300 -0.049 0.000 1.167 94 D CA 1.043 55.011 54.000 -0.054 0.000 0.759 94 D CB -0.684 40.083 40.800 -0.055 0.000 1.088 94 D HN 0.595 nan 8.370 nan 0.000 0.425 95 A N -0.045 122.754 122.820 -0.035 0.000 1.883 95 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 95 A C 2.578 180.234 177.584 0.121 0.000 1.186 95 A CA 2.250 54.313 52.037 0.045 0.000 0.624 95 A CB -0.891 18.127 19.000 0.029 0.000 0.822 95 A HN 0.494 nan 8.150 nan 0.000 0.444 96 G N -0.709 108.068 108.800 -0.039 0.000 2.475 96 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.220 96 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.220 96 G C 1.540 176.458 174.900 0.029 0.000 1.125 96 G CA 1.355 46.431 45.100 -0.039 0.000 0.755 96 G HN 0.927 nan 8.290 nan 0.000 0.565 97 A N -0.483 122.313 122.820 -0.040 0.000 2.206 97 A HA 0.320 4.640 4.320 -0.000 0.000 0.211 97 A C 2.318 179.703 177.584 -0.333 0.000 1.158 97 A CA 1.120 53.087 52.037 -0.116 0.000 0.761 97 A CB -0.036 18.900 19.000 -0.106 0.000 0.801 97 A HN 0.375 nan 8.150 nan 0.000 0.473 98 R N -1.615 118.724 120.500 -0.267 0.000 2.428 98 R HA 0.209 4.549 4.340 -0.000 0.000 0.193 98 R C 1.376 177.535 176.300 -0.236 0.000 0.852 98 R CA 0.484 56.300 56.100 -0.475 0.000 1.055 98 R CB 0.140 30.286 30.300 -0.258 0.000 1.343 98 R HN 0.377 nan 8.270 nan 0.000 0.655 99 G N 0.768 109.497 108.800 -0.118 0.000 2.563 99 G HA2 0.413 4.373 3.960 -0.000 0.000 0.283 99 G HA3 0.413 4.373 3.960 -0.000 0.000 0.283 99 G C -1.154 173.405 174.900 -0.568 0.000 1.309 99 G CA -0.511 44.346 45.100 -0.405 0.000 1.022 99 G HN 0.041 nan 8.290 nan 0.000 0.501 100 L N -0.536 120.145 121.223 -0.902 0.000 2.341 100 L HA 0.739 5.079 4.340 -0.000 0.000 0.278 100 L C -1.516 174.746 176.870 -1.015 0.000 1.005 100 L CA -0.806 53.598 54.840 -0.726 0.000 0.818 100 L CB 1.104 42.788 42.059 -0.625 0.000 1.259 100 L HN 0.349 nan 8.230 nan 0.000 0.418 101 F N 3.980 123.888 119.950 -0.070 0.000 2.547 101 F HA 0.491 5.018 4.527 -0.000 0.000 0.316 101 F C -0.380 175.419 175.800 -0.001 0.000 1.121 101 F CA -0.899 57.083 58.000 -0.029 0.000 0.911 101 F CB 2.018 41.003 39.000 -0.024 0.000 1.179 101 F HN -0.024 nan 8.300 nan 0.000 0.443 102 V N 4.227 124.248 119.914 0.177 0.000 2.333 102 V HA 0.538 4.658 4.120 -0.000 0.000 0.274 102 V C -0.139 176.035 176.094 0.132 0.000 1.028 102 V CA -0.720 61.660 62.300 0.133 0.000 0.851 102 V CB 0.776 32.667 31.823 0.114 0.000 1.000 102 V HN 0.702 nan 8.190 nan 0.000 0.456 103 R N 3.200 123.763 120.500 0.104 0.000 2.778 103 R HA 0.911 5.251 4.340 -0.000 0.000 0.277 103 R C -0.674 175.655 176.300 0.050 0.000 0.977 103 R CA -0.738 55.405 56.100 0.071 0.000 0.950 103 R CB 2.408 32.737 30.300 0.048 0.000 1.165 103 R HN 0.710 nan 8.270 nan 0.000 0.474 104 A N 2.393 125.235 122.820 0.038 0.000 2.442 104 A HA 0.441 4.761 4.320 -0.000 0.000 0.284 104 A C -1.110 176.486 177.584 0.020 0.000 1.058 104 A CA -0.763 51.292 52.037 0.030 0.000 0.738 104 A CB 0.796 19.816 19.000 0.033 0.000 1.242 104 A HN 0.906 nan 8.150 nan 0.000 0.421 105 N N 0.792 119.501 118.700 0.015 0.000 3.630 105 N HA 0.266 5.006 4.740 -0.000 0.000 0.345 105 N C 0.274 175.789 175.510 0.008 0.000 1.621 105 N CA -0.029 53.026 53.050 0.009 0.000 0.678 105 N CB -0.118 38.371 38.487 0.003 0.000 2.628 105 N HN 0.192 nan 8.380 nan 0.000 0.616 106 D N -0.699 119.704 120.400 0.005 0.000 2.178 106 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 106 D C 0.213 176.517 176.300 0.006 0.000 0.974 106 D CA 1.055 55.058 54.000 0.004 0.000 0.841 106 D CB -0.186 40.615 40.800 0.002 0.000 0.953 106 D HN 0.417 nan 8.370 nan 0.000 0.478 107 D N -0.699 119.705 120.400 0.006 0.000 2.340 107 D HA 0.202 4.841 4.640 -0.000 0.000 0.220 107 D C 1.318 177.624 176.300 0.010 0.000 1.039 107 D CA 0.775 54.779 54.000 0.007 0.000 0.866 107 D CB 0.955 41.758 40.800 0.005 0.000 0.913 107 D HN 0.326 nan 8.370 nan 0.000 0.523 108 G N 1.018 109.825 108.800 0.012 0.000 2.408 108 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.204 108 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.204 108 G C -1.332 173.580 174.900 0.021 0.000 1.186 108 G CA -0.546 44.563 45.100 0.016 0.000 1.139 108 G HN 0.215 nan 8.290 nan 0.000 0.563 109 L N 1.509 122.747 121.223 0.025 0.000 2.333 109 L HA 0.742 5.082 4.340 -0.000 0.000 0.280 109 L C -0.069 176.823 176.870 0.036 0.000 1.004 109 L CA -0.649 54.211 54.840 0.033 0.000 0.820 109 L CB 1.566 43.647 42.059 0.036 0.000 1.247 109 L HN 0.881 nan 8.230 nan 0.000 0.416 110 Q N 5.441 125.267 119.800 0.042 0.000 2.365 110 Q HA 0.568 4.908 4.340 -0.000 0.000 0.269 110 Q C -1.365 174.675 176.000 0.067 0.000 1.061 110 Q CA -0.731 55.101 55.803 0.048 0.000 0.816 110 Q CB 2.758 31.520 28.738 0.040 0.000 1.325 110 Q HN 0.655 nan 8.270 nan 0.000 0.446 111 I N 1.400 122.010 120.570 0.068 0.000 2.418 111 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 111 I C -0.643 175.519 176.117 0.075 0.000 1.008 111 I CA -0.439 60.908 61.300 0.078 0.000 1.104 111 I CB 2.388 40.431 38.000 0.071 0.000 1.264 111 I HN 0.547 nan 8.210 nan 0.000 0.438 112 T N 4.152 118.764 114.554 0.097 0.000 2.824 112 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 112 T C -0.507 174.227 174.700 0.057 0.000 0.993 112 T CA -0.660 61.498 62.100 0.097 0.000 0.967 112 T CB 1.490 70.444 68.868 0.144 0.000 0.960 112 T HN 0.670 nan 8.240 nan 0.000 0.441 113 S N 2.441 118.163 115.700 0.036 0.000 2.526 113 S HA 0.486 4.956 4.470 -0.000 0.000 0.293 113 S C -0.025 174.634 174.600 0.099 0.000 1.092 113 S CA -0.697 57.507 58.200 0.006 0.000 0.980 113 S CB 0.916 64.082 63.200 -0.057 0.000 1.048 113 S HN 0.889 nan 8.310 nan 0.000 0.483 114 H N 1.010 120.065 119.070 -0.024 0.000 2.690 114 H HA -0.250 4.306 4.556 -0.000 0.000 0.309 114 H C 1.408 176.750 175.328 0.024 0.000 1.138 114 H CA 1.673 57.721 56.048 -0.000 0.000 1.142 114 H CB -1.238 28.517 29.762 -0.012 0.000 1.410 114 H HN 1.869 nan 8.280 nan 0.000 0.409 115 G N 0.300 109.140 108.800 0.066 0.000 2.184 115 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 115 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 115 G C 0.079 175.019 174.900 0.066 0.000 0.975 115 G CA 0.789 45.923 45.100 0.058 0.000 0.642 115 G HN 0.615 nan 8.290 nan 0.000 0.536 116 E N 0.222 120.469 120.200 0.079 0.000 2.146 116 E HA 0.583 4.933 4.350 -0.000 0.000 0.282 116 E C 0.189 176.823 176.600 0.056 0.000 0.989 116 E CA -0.965 55.473 56.400 0.062 0.000 0.799 116 E CB 0.748 30.485 29.700 0.061 0.000 1.088 116 E HN 0.411 nan 8.360 nan 0.000 0.397 117 L N 6.615 127.865 121.223 0.046 0.000 2.407 117 L HA 0.144 4.484 4.340 -0.000 0.000 0.282 117 L C 0.521 177.415 176.870 0.040 0.000 1.110 117 L CA 0.416 55.282 54.840 0.044 0.000 0.863 117 L CB 0.743 42.824 42.059 0.036 0.000 1.207 117 L HN 0.677 nan 8.230 nan 0.000 0.454 118 V N 6.404 126.345 119.914 0.044 0.000 2.374 118 V HA 0.205 4.325 4.120 -0.000 0.000 0.241 118 V C 0.484 176.601 176.094 0.039 0.000 1.034 118 V CA 0.600 62.924 62.300 0.041 0.000 1.037 118 V CB 0.257 32.107 31.823 0.045 0.000 0.682 118 V HN 0.618 nan 8.190 nan 0.000 0.463 119 L N 2.633 123.881 121.223 0.043 0.000 2.376 119 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 119 L C -1.773 175.120 176.870 0.038 0.000 0.987 119 L CA -0.647 54.216 54.840 0.039 0.000 0.828 119 L CB 1.664 43.748 42.059 0.042 0.000 1.249 119 L HN 0.543 nan 8.230 nan 0.000 0.409 120 D N 5.879 126.297 120.400 0.031 0.000 2.256 120 D HA 0.459 5.099 4.640 -0.000 0.000 0.246 120 D C -0.788 175.527 176.300 0.025 0.000 1.042 120 D CA -0.446 53.571 54.000 0.028 0.000 0.841 120 D CB 2.675 43.490 40.800 0.024 0.000 1.223 120 D HN 0.324 nan 8.370 nan 0.000 0.470 121 L N 1.559 122.797 121.223 0.024 0.000 2.372 121 L HA 0.252 4.592 4.340 -0.000 0.000 0.274 121 L C 0.755 177.636 176.870 0.018 0.000 0.988 121 L CA -0.861 53.992 54.840 0.021 0.000 0.833 121 L CB 1.884 43.957 42.059 0.023 0.000 1.236 121 L HN 0.505 nan 8.230 nan 0.000 0.410 122 S N 1.567 117.276 115.700 0.015 0.000 2.587 122 S HA 0.051 4.521 4.470 -0.000 0.000 0.260 122 S C 0.973 175.581 174.600 0.013 0.000 1.353 122 S CA -0.091 58.116 58.200 0.013 0.000 0.995 122 S CB 0.763 63.969 63.200 0.011 0.000 0.912 122 S HN 0.827 nan 8.310 nan 0.000 0.568 123 K N 0.123 120.530 120.400 0.011 0.000 2.365 123 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 123 K C 1.666 178.272 176.600 0.010 0.000 1.042 123 K CA 0.152 56.446 56.287 0.011 0.000 0.987 123 K CB -0.095 32.411 32.500 0.011 0.000 0.779 123 K HN 0.420 nan 8.250 nan 0.000 0.484 124 R N 1.779 122.284 120.500 0.009 0.000 2.062 124 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 124 R C 2.010 178.316 176.300 0.010 0.000 1.136 124 R CA 1.880 57.985 56.100 0.009 0.000 0.948 124 R CB -0.652 29.653 30.300 0.008 0.000 0.845 124 R HN 0.387 nan 8.270 nan 0.000 0.430 125 E N 0.450 120.656 120.200 0.011 0.000 2.070 125 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 125 E C 1.996 178.603 176.600 0.012 0.000 1.004 125 E CA 1.274 57.681 56.400 0.011 0.000 0.805 125 E CB -0.275 29.432 29.700 0.013 0.000 0.744 125 E HN 0.177 nan 8.360 nan 0.000 0.451 126 L N 0.399 121.630 121.223 0.014 0.000 2.043 126 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 126 L C 2.419 179.296 176.870 0.012 0.000 1.075 126 L CA 1.310 56.159 54.840 0.014 0.000 0.752 126 L CB -0.307 41.761 42.059 0.016 0.000 0.891 126 L HN 0.168 nan 8.230 nan 0.000 0.432 127 A N -1.229 121.598 122.820 0.011 0.000 2.067 127 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 127 A C 2.050 179.639 177.584 0.009 0.000 1.158 127 A CA 1.205 53.248 52.037 0.009 0.000 0.661 127 A CB -0.244 18.761 19.000 0.008 0.000 0.801 127 A HN 0.456 nan 8.150 nan 0.000 0.452 128 Q N -0.747 119.059 119.800 0.009 0.000 2.424 128 Q HA 0.211 4.551 4.340 -0.000 0.000 0.204 128 Q C -0.199 175.806 176.000 0.008 0.000 0.933 128 Q CA -0.046 55.761 55.803 0.008 0.000 0.929 128 Q CB -0.053 28.689 28.738 0.008 0.000 1.037 128 Q HN 0.415 nan 8.270 nan 0.000 0.511 129 L N 1.991 123.220 121.223 0.010 0.000 2.483 129 L HA 0.118 4.458 4.340 -0.000 0.000 0.276 129 L C -1.816 175.060 176.870 0.009 0.000 1.213 129 L CA -1.657 53.189 54.840 0.010 0.000 0.843 129 L CB -0.483 41.583 42.059 0.012 0.000 1.107 129 L HN 0.069 nan 8.230 nan 0.000 0.487 130 P HA 0.140 nan 4.420 nan 0.000 0.272 130 P C -0.041 177.264 177.300 0.008 0.000 1.240 130 P CA -0.302 62.802 63.100 0.007 0.000 0.791 130 P CB 0.482 32.185 31.700 0.006 0.000 0.978 131 A N 1.265 124.089 122.820 0.007 0.000 2.066 131 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 131 A C 1.248 178.837 177.584 0.008 0.000 1.157 131 A CA 1.593 53.635 52.037 0.007 0.000 0.670 131 A CB -1.044 17.960 19.000 0.006 0.000 0.804 131 A HN 0.653 nan 8.150 nan 0.000 0.453 132 D N -0.158 120.246 120.400 0.007 0.000 2.325 132 D HA 0.385 5.025 4.640 -0.000 0.000 0.225 132 D C 0.594 176.898 176.300 0.007 0.000 1.096 132 D CA 0.336 54.340 54.000 0.006 0.000 0.844 132 D CB -0.635 40.168 40.800 0.004 0.000 0.925 132 D HN 0.332 nan 8.370 nan 0.000 0.513 133 A N 0.111 122.937 122.820 0.009 0.000 2.483 133 A HA 0.454 4.774 4.320 -0.000 0.000 0.238 133 A C 0.333 177.924 177.584 0.012 0.000 1.070 133 A CA 0.082 52.125 52.037 0.010 0.000 0.770 133 A CB 0.165 19.172 19.000 0.012 0.000 1.008 133 A HN 0.194 nan 8.150 nan 0.000 0.497 134 T N 3.024 117.585 114.554 0.012 0.000 2.848 134 T HA 0.475 4.825 4.350 -0.000 0.000 0.285 134 T C -0.154 174.557 174.700 0.018 0.000 0.995 134 T CA -0.374 61.734 62.100 0.013 0.000 0.970 134 T CB 0.907 69.780 68.868 0.007 0.000 0.976 134 T HN 0.416 nan 8.240 nan 0.000 0.441 135 I N 2.711 123.296 120.570 0.024 0.000 2.416 135 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 135 I C 0.615 176.750 176.117 0.029 0.000 1.051 135 I CA -0.661 60.657 61.300 0.031 0.000 1.375 135 I CB 0.295 38.321 38.000 0.043 0.000 1.407 135 I HN 0.695 nan 8.210 nan 0.000 0.516 136 A N 8.291 131.127 122.820 0.027 0.000 2.304 136 A HA 0.834 5.154 4.320 -0.000 0.000 0.323 136 A C -0.340 177.267 177.584 0.038 0.000 1.195 136 A CA -0.532 51.518 52.037 0.021 0.000 0.826 136 A CB 0.867 19.874 19.000 0.012 0.000 1.184 136 A HN 0.665 nan 8.150 nan 0.000 0.496 137 I N 1.092 121.689 120.570 0.044 0.000 2.569 137 I HA 0.516 4.686 4.170 -0.000 0.000 0.296 137 I C -0.200 175.956 176.117 0.066 0.000 1.028 137 I CA -0.434 60.918 61.300 0.088 0.000 1.082 137 I CB 2.387 40.498 38.000 0.184 0.000 1.264 137 I HN 0.489 nan 8.210 nan 0.000 0.429 138 S N 3.487 119.240 115.700 0.088 0.000 2.619 138 S HA 0.713 5.183 4.470 -0.000 0.000 0.280 138 S C -0.716 173.953 174.600 0.114 0.000 1.150 138 S CA -0.564 57.683 58.200 0.079 0.000 0.978 138 S CB 1.985 65.208 63.200 0.038 0.000 1.041 138 S HN 0.726 nan 8.310 nan 0.000 0.485 139 A N 3.167 126.083 122.820 0.160 0.000 2.293 139 A HA 0.778 5.098 4.320 -0.000 0.000 0.312 139 A C -0.096 177.547 177.584 0.097 0.000 1.309 139 A CA -0.470 51.650 52.037 0.138 0.000 0.839 139 A CB 0.454 19.564 19.000 0.184 0.000 1.155 139 A HN 0.599 nan 8.150 nan 0.000 0.501 140 T N 0.599 115.188 114.554 0.058 0.000 2.887 140 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 140 T C 1.165 175.881 174.700 0.026 0.000 1.087 140 T CA -0.090 62.034 62.100 0.040 0.000 1.009 140 T CB 1.587 70.471 68.868 0.028 0.000 1.203 140 T HN 0.708 nan 8.240 nan 0.000 0.518 141 E N 0.960 121.171 120.200 0.018 0.000 2.150 141 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 141 E C 1.012 177.614 176.600 0.004 0.000 0.985 141 E CA 1.470 57.874 56.400 0.007 0.000 0.814 141 E CB -0.255 29.449 29.700 0.007 0.000 0.752 141 E HN 0.647 nan 8.360 nan 0.000 0.466 142 D N 1.816 122.221 120.400 0.008 0.000 2.087 142 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 142 D C 0.919 177.224 176.300 0.009 0.000 0.993 142 D CA 1.756 55.760 54.000 0.007 0.000 0.828 142 D CB -0.292 40.513 40.800 0.008 0.000 0.968 142 D HN 0.638 nan 8.370 nan 0.000 0.448 143 E N -1.399 118.810 120.200 0.014 0.000 2.416 143 E HA 0.428 4.778 4.350 -0.000 0.000 0.280 143 E C -1.590 175.027 176.600 0.027 0.000 1.055 143 E CA -0.884 55.526 56.400 0.017 0.000 0.825 143 E CB 1.302 31.012 29.700 0.017 0.000 1.312 143 E HN -0.213 nan 8.360 nan 0.000 0.452 144 T N 1.825 116.397 114.554 0.030 0.000 2.772 144 T HA 0.437 4.787 4.350 -0.000 0.000 0.288 144 T C -0.473 174.253 174.700 0.043 0.000 0.994 144 T CA -0.434 61.692 62.100 0.044 0.000 0.951 144 T CB 1.064 69.958 68.868 0.044 0.000 0.933 144 T HN 0.549 nan 8.240 nan 0.000 0.447 145 T N 0.499 115.082 114.554 0.049 0.000 2.888 145 T HA 0.860 5.210 4.350 -0.000 0.000 0.284 145 T C -0.636 174.096 174.700 0.053 0.000 1.017 145 T CA -0.843 61.283 62.100 0.043 0.000 1.022 145 T CB 1.639 70.527 68.868 0.033 0.000 1.013 145 T HN 0.747 nan 8.240 nan 0.000 0.465 146 A N 1.138 123.985 122.820 0.046 0.000 2.566 146 A HA 0.955 5.275 4.320 -0.000 0.000 0.297 146 A C -0.123 177.484 177.584 0.038 0.000 1.059 146 A CA -0.311 51.756 52.037 0.049 0.000 0.691 146 A CB 1.354 20.389 19.000 0.060 0.000 1.282 146 A HN 1.828 nan 8.150 nan 0.000 0.401 147 G N 0.144 108.965 108.800 0.035 0.000 2.451 147 G HA2 0.514 4.474 3.960 -0.000 0.000 0.292 147 G HA3 0.514 4.474 3.960 -0.000 0.000 0.292 147 G C -1.501 173.414 174.900 0.025 0.000 1.427 147 G CA -0.733 44.383 45.100 0.028 0.000 0.792 147 G HN 0.638 nan 8.290 nan 0.000 0.498 148 I N 1.692 122.275 120.570 0.021 0.000 2.436 148 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 148 I C 1.060 177.186 176.117 0.014 0.000 1.083 148 I CA -0.317 60.993 61.300 0.018 0.000 1.372 148 I CB 0.750 38.759 38.000 0.016 0.000 1.408 148 I HN 0.620 nan 8.210 nan 0.000 0.516 149 E N 5.077 125.285 120.200 0.013 0.000 2.558 149 E HA 0.068 4.418 4.350 -0.000 0.000 0.255 149 E C 1.151 177.755 176.600 0.007 0.000 0.968 149 E CA 0.912 57.317 56.400 0.009 0.000 0.939 149 E CB 0.325 30.028 29.700 0.006 0.000 0.921 149 E HN 0.919 nan 8.360 nan 0.000 0.477 150 G N 4.307 113.111 108.800 0.006 0.000 2.159 150 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 150 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 150 G C -0.020 174.884 174.900 0.006 0.000 0.977 150 G CA 0.362 45.465 45.100 0.005 0.000 0.652 150 G HN 0.655 nan 8.290 nan 0.000 0.531 151 D N 0.705 121.109 120.400 0.008 0.000 2.363 151 D HA 0.436 5.076 4.640 -0.000 0.000 0.258 151 D C 0.762 177.067 176.300 0.010 0.000 1.259 151 D CA -0.101 53.904 54.000 0.008 0.000 0.921 151 D CB 0.079 40.884 40.800 0.009 0.000 1.201 151 D HN 0.259 nan 8.370 nan 0.000 0.524 152 D N -0.305 120.101 120.400 0.009 0.000 2.336 152 D HA -0.027 4.613 4.640 -0.000 0.000 0.229 152 D C 1.066 177.372 176.300 0.010 0.000 1.061 152 D CA 0.017 54.023 54.000 0.010 0.000 0.875 152 D CB 0.321 41.126 40.800 0.009 0.000 0.904 152 D HN 0.071 nan 8.370 nan 0.000 0.525 153 S N -0.504 115.202 115.700 0.009 0.000 2.515 153 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 153 S C 1.886 176.493 174.600 0.011 0.000 0.987 153 S CA 1.127 59.333 58.200 0.009 0.000 0.936 153 S CB -0.405 62.800 63.200 0.008 0.000 0.766 153 S HN 0.626 nan 8.310 nan 0.000 0.528 154 T N -1.109 113.453 114.554 0.012 0.000 2.990 154 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 154 T C 0.611 175.321 174.700 0.017 0.000 1.041 154 T CA -0.108 62.001 62.100 0.015 0.000 1.010 154 T CB -0.558 68.319 68.868 0.015 0.000 1.003 154 T HN 0.172 nan 8.240 nan 0.000 0.499 155 T N 3.807 118.371 114.554 0.017 0.000 2.822 155 T HA 0.132 4.482 4.350 -0.000 0.000 0.288 155 T C -0.327 174.385 174.700 0.020 0.000 0.991 155 T CA 0.288 62.399 62.100 0.019 0.000 1.176 155 T CB 0.306 69.184 68.868 0.017 0.000 0.951 155 T HN 0.327 nan 8.240 nan 0.000 0.526 156 E N 2.256 122.470 120.200 0.023 0.000 2.158 156 E HA 0.376 4.726 4.350 -0.000 0.000 0.271 156 E C -0.120 176.496 176.600 0.026 0.000 0.911 156 E CA -0.504 55.911 56.400 0.024 0.000 0.767 156 E CB 2.017 31.733 29.700 0.027 0.000 1.120 156 E HN 0.646 nan 8.360 nan 0.000 0.405 157 T N 0.499 115.066 114.554 0.023 0.000 2.930 157 T HA 0.302 4.652 4.350 -0.000 0.000 0.313 157 T C -0.585 174.128 174.700 0.021 0.000 1.019 157 T CA -0.638 61.476 62.100 0.023 0.000 1.004 157 T CB 0.497 69.377 68.868 0.020 0.000 0.987 157 T HN 0.070 nan 8.240 nan 0.000 0.456 158 V N 5.281 125.209 119.914 0.024 0.000 2.405 158 V HA 0.273 4.393 4.120 -0.000 0.000 0.264 158 V C 1.183 177.288 176.094 0.017 0.000 1.048 158 V CA -0.277 62.036 62.300 0.021 0.000 0.966 158 V CB 0.609 32.447 31.823 0.025 0.000 1.015 158 V HN 0.983 nan 8.190 nan 0.000 0.477 159 E N 4.470 124.678 120.200 0.013 0.000 2.320 159 E HA 0.131 4.481 4.350 -0.000 0.000 0.189 159 E C 0.478 177.082 176.600 0.006 0.000 1.100 159 E CA 0.040 56.446 56.400 0.010 0.000 1.009 159 E CB 0.044 29.749 29.700 0.009 0.000 1.145 159 E HN 0.698 nan 8.360 nan 0.000 0.454 160 R N -0.431 120.071 120.500 0.004 0.000 2.923 160 R HA 0.383 4.723 4.340 -0.000 0.000 0.252 160 R C -0.810 175.484 176.300 -0.009 0.000 1.130 160 R CA -0.978 55.120 56.100 -0.003 0.000 1.043 160 R CB 0.486 30.783 30.300 -0.005 0.000 1.205 160 R HN -0.050 nan 8.270 nan 0.000 0.495 161 D N 0.989 121.375 120.400 -0.023 0.000 2.325 161 D HA 0.181 4.821 4.640 -0.000 0.000 0.251 161 D C -0.238 176.020 176.300 -0.070 0.000 1.196 161 D CA -0.306 53.672 54.000 -0.037 0.000 0.866 161 D CB 1.123 41.899 40.800 -0.041 0.000 1.101 161 D HN 0.362 nan 8.370 nan 0.000 0.476 162 V N 1.604 121.484 119.914 -0.057 0.000 2.947 162 V HA 0.379 4.499 4.120 -0.000 0.000 0.381 162 V C 0.597 176.670 176.094 -0.036 0.000 1.376 162 V CA -0.861 61.398 62.300 -0.068 0.000 1.292 162 V CB -0.776 31.049 31.823 0.003 0.000 1.295 162 V HN 0.286 nan 8.190 nan 0.000 0.617 163 R N 2.931 123.400 120.500 -0.051 0.000 2.679 163 R HA 0.311 4.651 4.340 -0.000 0.000 0.268 163 R C -2.160 174.153 176.300 0.022 0.000 1.044 163 R CA -0.840 55.257 56.100 -0.005 0.000 1.105 163 R CB 0.630 30.938 30.300 0.014 0.000 0.989 163 R HN 0.379 nan 8.270 nan 0.000 0.447 164 P HA 0.122 nan 4.420 nan 0.000 0.278 164 P C -0.520 176.785 177.300 0.009 0.000 1.258 164 P CA -0.405 62.689 63.100 -0.010 0.000 0.811 164 P CB 0.685 32.238 31.700 -0.245 0.000 1.063 165 I N 1.202 121.774 120.570 0.003 0.000 2.529 165 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 165 I C 0.915 176.925 176.117 -0.179 0.000 1.082 165 I CA 0.163 61.421 61.300 -0.071 0.000 1.406 165 I CB -0.084 37.884 38.000 -0.054 0.000 1.405 165 I HN 0.210 nan 8.210 nan 0.000 0.548 169 I N 1.206 121.388 120.570 -0.646 0.000 2.410 169 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 169 I C -1.180 174.594 176.117 -0.572 0.000 1.009 169 I CA -0.619 60.435 61.300 -0.409 0.000 1.111 169 I CB 0.870 38.800 38.000 -0.116 0.000 1.262 169 I HN 0.432 nan 8.210 nan 0.000 0.443 170 Y N 3.449 123.783 120.300 0.056 0.000 2.528 170 Y HA 0.728 5.278 4.550 -0.000 0.000 0.335 170 Y C 0.674 176.618 175.900 0.075 0.000 1.093 170 Y CA -0.888 57.251 58.100 0.065 0.000 1.134 170 Y CB 2.074 40.579 38.460 0.074 0.000 1.253 170 Y HN 0.475 nan 8.280 nan 0.000 0.478 171 T N 0.505 115.187 114.554 0.214 0.000 3.087 171 T HA 0.286 4.636 4.350 -0.000 0.000 0.351 171 T C -1.141 173.625 174.700 0.110 0.000 1.520 171 T CA -0.676 61.507 62.100 0.138 0.000 1.111 171 T CB 0.993 69.918 68.868 0.093 0.000 1.353 171 T HN 0.734 nan 8.240 nan 0.000 0.481 172 E N 2.568 122.820 120.200 0.086 0.000 2.815 172 E HA 0.344 4.694 4.350 -0.000 0.000 0.211 172 E C -0.481 176.148 176.600 0.049 0.000 1.004 172 E CA -0.345 56.091 56.400 0.060 0.000 1.173 172 E CB 0.211 29.939 29.700 0.046 0.000 1.163 172 E HN 0.291 nan 8.360 nan 0.000 0.449 173 L N 1.663 122.918 121.223 0.052 0.000 2.453 173 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 173 L C 0.589 177.480 176.870 0.035 0.000 1.182 173 L CA 0.288 55.153 54.840 0.042 0.000 0.858 173 L CB 0.375 42.459 42.059 0.043 0.000 1.120 173 L HN 0.168 nan 8.230 nan 0.000 0.474 174 E N 1.249 121.466 120.200 0.028 0.000 2.452 174 E HA -0.029 4.321 4.350 -0.000 0.000 0.261 174 E C 1.020 177.634 176.600 0.022 0.000 0.987 174 E CA 0.452 56.866 56.400 0.023 0.000 0.926 174 E CB 0.709 30.420 29.700 0.019 0.000 0.934 174 E HN 0.656 nan 8.360 nan 0.000 0.452 175 S N 3.687 119.400 115.700 0.021 0.000 2.365 175 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 175 S C 1.327 175.936 174.600 0.016 0.000 1.039 175 S CA 1.509 59.721 58.200 0.019 0.000 1.033 175 S CB -0.371 62.840 63.200 0.018 0.000 0.887 175 S HN 0.704 nan 8.310 nan 0.000 0.447 176 N N 2.369 121.078 118.700 0.014 0.000 2.519 176 N HA 0.004 4.744 4.740 -0.000 0.000 0.186 176 N C 1.161 176.678 175.510 0.012 0.000 1.062 176 N CA 0.928 53.986 53.050 0.012 0.000 0.910 176 N CB -0.443 38.051 38.487 0.011 0.000 0.958 176 N HN 0.443 nan 8.380 nan 0.000 0.445 177 A N 0.330 123.158 122.820 0.014 0.000 2.235 177 A HA 0.426 4.746 4.320 -0.000 0.000 0.208 177 A C 2.308 179.900 177.584 0.013 0.000 1.172 177 A CA 0.691 52.737 52.037 0.014 0.000 0.786 177 A CB -0.427 18.583 19.000 0.017 0.000 0.804 177 A HN 0.360 nan 8.150 nan 0.000 0.479 178 A N 0.522 123.350 122.820 0.013 0.000 1.873 178 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 178 A C 2.510 180.098 177.584 0.008 0.000 1.193 178 A CA 2.261 54.305 52.037 0.011 0.000 0.629 178 A CB -1.125 17.882 19.000 0.011 0.000 0.826 178 A HN 1.079 nan 8.150 nan 0.000 0.447 179 A N -0.020 122.804 122.820 0.007 0.000 1.902 179 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 179 A C 1.791 179.378 177.584 0.005 0.000 1.181 179 A CA 1.782 53.822 52.037 0.005 0.000 0.623 179 A CB -0.674 18.328 19.000 0.004 0.000 0.818 179 A HN 0.605 nan 8.150 nan 0.000 0.443 180 D N -0.141 120.263 120.400 0.006 0.000 2.092 180 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 180 D C 1.809 178.113 176.300 0.007 0.000 0.994 180 D CA 1.212 55.215 54.000 0.006 0.000 0.828 180 D CB -0.338 40.466 40.800 0.008 0.000 0.963 180 D HN 0.260 nan 8.370 nan 0.000 0.450 181 L N 0.963 122.191 121.223 0.009 0.000 2.027 181 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 181 L C 2.631 179.505 176.870 0.006 0.000 1.074 181 L CA 1.044 55.890 54.840 0.010 0.000 0.745 181 L CB -1.079 40.989 42.059 0.015 0.000 0.898 181 L HN 0.050 nan 8.230 nan 0.000 0.433 182 L N -0.626 120.600 121.223 0.004 0.000 2.042 182 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 182 L C 2.107 178.975 176.870 -0.003 0.000 1.076 182 L CA 1.097 55.937 54.840 -0.000 0.000 0.749 182 L CB -0.586 41.472 42.059 -0.001 0.000 0.893 182 L HN 0.343 nan 8.230 nan 0.000 0.432 183 N N -0.096 118.603 118.700 -0.001 0.000 2.381 183 N HA -0.080 4.659 4.740 -0.000 0.000 0.182 183 N C 1.505 177.013 175.510 -0.003 0.000 1.025 183 N CA 1.199 54.248 53.050 -0.003 0.000 0.888 183 N CB -0.020 38.467 38.487 -0.001 0.000 0.965 183 N HN 0.302 nan 8.380 nan 0.000 0.438 184 A N -0.809 122.011 122.820 -0.001 0.000 2.308 184 A HA 0.480 4.800 4.320 -0.000 0.000 0.217 184 A C 1.302 178.885 177.584 -0.002 0.000 1.216 184 A CA 0.606 52.643 52.037 -0.000 0.000 0.864 184 A CB -0.012 18.991 19.000 0.004 0.000 0.902 184 A HN 0.237 nan 8.150 nan 0.000 0.499 185 G N -0.869 107.928 108.800 -0.005 0.000 2.134 185 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 185 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 185 G C 0.085 174.979 174.900 -0.010 0.000 0.993 185 G CA -0.002 45.092 45.100 -0.011 0.000 0.669 185 G HN 0.522 nan 8.290 nan 0.000 0.519 186 L N 0.809 122.030 121.223 -0.002 0.000 2.578 186 L HA 0.309 4.649 4.340 -0.000 0.000 0.279 186 L C 0.185 177.051 176.870 -0.006 0.000 1.227 186 L CA 0.841 55.683 54.840 0.003 0.000 0.900 186 L CB 0.511 42.578 42.059 0.012 0.000 1.144 186 L HN 0.502 nan 8.230 nan 0.000 0.496 187 N N 3.355 122.049 118.700 -0.009 0.000 2.647 187 N HA 0.453 5.193 4.740 -0.000 0.000 0.259 187 N C -2.026 173.463 175.510 -0.036 0.000 1.098 187 N CA -0.356 52.680 53.050 -0.024 0.000 0.984 187 N CB 1.967 40.426 38.487 -0.046 0.000 1.683 187 N HN 0.625 nan 8.380 nan 0.000 0.501 188 A N 2.182 124.983 122.820 -0.031 0.000 2.386 188 A HA 0.543 4.863 4.320 -0.000 0.000 0.311 188 A C -1.620 175.936 177.584 -0.047 0.000 1.068 188 A CA -0.527 51.451 52.037 -0.098 0.000 0.743 188 A CB 1.254 20.287 19.000 0.055 0.000 1.258 188 A HN 0.727 nan 8.150 nan 0.000 0.429 189 H N 1.549 120.417 119.070 -0.336 0.000 2.934 189 H HA 0.566 5.122 4.556 -0.000 0.000 0.340 189 H C -2.039 173.175 175.328 -0.190 0.000 1.008 189 H CA -0.482 55.444 56.048 -0.204 0.000 1.317 189 H CB 1.689 31.345 29.762 -0.176 0.000 1.670 189 H HN 0.429 nan 8.280 nan 0.000 0.516 190 V N 5.541 125.282 119.914 -0.289 0.000 2.409 190 V HA 0.195 4.315 4.120 -0.000 0.000 0.291 190 V C -0.163 175.739 176.094 -0.320 0.000 1.020 190 V CA -0.827 61.371 62.300 -0.170 0.000 0.848 190 V CB 1.549 33.451 31.823 0.131 0.000 0.990 190 V HN 0.716 nan 8.190 nan 0.000 0.430 191 E N 5.061 125.072 120.200 -0.315 0.000 2.174 191 E HA 0.566 4.916 4.350 -0.000 0.000 0.282 191 E C -0.886 175.645 176.600 -0.115 0.000 0.992 191 E CA -0.310 55.963 56.400 -0.212 0.000 0.803 191 E CB 2.591 32.179 29.700 -0.187 0.000 1.090 191 E HN 0.552 nan 8.360 nan 0.000 0.396 192 I N 2.155 122.642 120.570 -0.138 0.000 2.530 192 I HA 0.218 4.388 4.170 -0.000 0.000 0.297 192 I C 0.212 176.220 176.117 -0.182 0.000 1.011 192 I CA -1.064 60.120 61.300 -0.193 0.000 1.107 192 I CB 1.461 39.223 38.000 -0.396 0.000 1.285 192 I HN 0.239 nan 8.210 nan 0.000 0.436 193 N N 2.565 121.166 118.700 -0.164 0.000 2.434 193 N HA 0.172 4.912 4.740 -0.000 0.000 0.272 193 N C 0.583 175.773 175.510 -0.533 0.000 1.040 193 N CA -0.194 52.705 53.050 -0.252 0.000 0.956 193 N CB 1.227 39.615 38.487 -0.166 0.000 1.108 193 N HN 0.657 nan 8.380 nan 0.000 0.481 194 S N 2.917 118.289 115.700 -0.546 0.000 2.492 194 S HA 0.214 4.684 4.470 -0.000 0.000 0.218 194 S C 0.690 174.747 174.600 -0.906 0.000 1.016 194 S CA -0.127 57.641 58.200 -0.720 0.000 0.916 194 S CB 0.107 63.105 63.200 -0.337 0.000 0.791 194 S HN 0.491 nan 8.310 nan 0.000 0.513 195 R N 1.028 121.153 120.500 -0.624 0.000 2.347 195 R HA 0.416 4.756 4.340 -0.000 0.000 0.304 195 R C -1.527 174.484 176.300 -0.481 0.000 1.072 195 R CA 0.023 55.867 56.100 -0.427 0.000 0.980 195 R CB 0.257 30.432 30.300 -0.207 0.000 0.986 195 R HN 0.261 nan 8.270 nan 0.000 0.448 196 F N 0.276 120.219 119.950 -0.012 0.000 2.520 196 F HA 0.298 4.825 4.527 -0.000 0.000 0.322 196 F C 0.938 176.737 175.800 -0.001 0.000 1.103 196 F CA -0.589 57.409 58.000 -0.004 0.000 0.926 196 F CB 2.059 41.060 39.000 0.003 0.000 1.154 196 F HN 0.326 nan 8.300 nan 0.000 0.453 197 T N 0.000 114.687 114.554 0.221 0.000 3.816 197 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 197 T CA 0.000 62.169 62.100 0.115 0.000 1.349 197 T CB 0.000 68.913 68.868 0.075 0.000 0.612 197 T HN 0.000 nan 8.240 nan 0.000 0.658