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_E 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 0.000 175.977 176.000 -0.039 0.000 1.003 39 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 39 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 40 S N -0.031 115.646 115.700 -0.038 0.000 2.588 40 S HA 0.834 5.304 4.470 -0.000 0.000 0.269 40 S C -1.219 173.379 174.600 -0.004 0.000 1.157 40 S CA -0.647 57.542 58.200 -0.018 0.000 0.824 40 S CB 1.919 65.108 63.200 -0.018 0.000 1.126 40 S HN 0.648 nan 8.310 nan 0.000 0.464 41 S N 0.348 116.054 115.700 0.010 0.000 2.513 41 S HA 0.774 5.244 4.470 -0.000 0.000 0.299 41 S C -1.030 173.591 174.600 0.035 0.000 1.087 41 S CA -0.591 57.623 58.200 0.023 0.000 1.012 41 S CB 1.514 64.729 63.200 0.024 0.000 1.044 41 S HN 0.731 nan 8.310 nan 0.000 0.485 42 V N 2.414 122.356 119.914 0.047 0.000 2.495 42 V HA 0.671 4.790 4.120 -0.000 0.000 0.298 42 V C -0.018 176.127 176.094 0.086 0.000 1.031 42 V CA -0.485 61.854 62.300 0.065 0.000 0.871 42 V CB 1.784 33.646 31.823 0.065 0.000 0.988 42 V HN 0.781 nan 8.190 nan 0.000 0.432 43 S N 3.616 119.378 115.700 0.104 0.000 2.536 43 S HA 0.826 5.296 4.470 -0.000 0.000 0.298 43 S C -1.767 172.959 174.600 0.209 0.000 1.083 43 S CA -0.492 57.785 58.200 0.128 0.000 0.995 43 S CB 1.449 64.694 63.200 0.076 0.000 1.058 43 S HN 0.728 nan 8.310 nan 0.000 0.488 44 W N 3.957 125.263 121.300 0.009 0.000 3.296 44 W HA 0.600 5.260 4.660 -0.000 0.000 0.314 44 W C -2.725 173.799 176.519 0.008 0.000 1.238 44 W CA -1.378 55.972 57.345 0.009 0.000 1.193 44 W CB 0.390 29.856 29.460 0.010 0.000 1.383 44 W HN 0.587 nan 8.180 nan 0.000 0.545 45 P HA 0.253 nan 4.420 nan 0.000 0.272 45 P C -1.138 175.864 177.300 -0.496 0.000 1.240 45 P CA -0.155 62.122 63.100 -1.371 0.000 0.791 45 P CB 0.668 31.611 31.700 -1.262 0.000 0.978 46 Q N 1.215 120.807 119.800 -0.348 0.000 2.342 46 Q HA 0.231 4.571 4.340 -0.000 0.000 0.267 46 Q C -0.108 175.820 176.000 -0.121 0.000 1.038 46 Q CA -0.516 55.209 55.803 -0.129 0.000 0.832 46 Q CB 1.539 30.273 28.738 -0.007 0.000 1.323 46 Q HN 0.433 nan 8.270 nan 0.000 0.448 47 N N 0.889 119.539 118.700 -0.083 0.000 2.708 47 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 47 N C 0.538 176.000 175.510 -0.080 0.000 1.097 47 N CA 1.223 54.236 53.050 -0.063 0.000 0.710 47 N CB -1.047 37.418 38.487 -0.036 0.000 1.032 47 N HN 1.067 nan 8.380 nan 0.000 0.551 48 G N -0.908 107.821 108.800 -0.119 0.000 2.179 48 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 48 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 48 G C -0.030 174.796 174.900 -0.123 0.000 1.010 48 G CA 0.942 45.969 45.100 -0.121 0.000 0.736 48 G HN 1.013 nan 8.290 nan 0.000 0.513 49 S N -1.232 114.379 115.700 -0.148 0.000 2.536 49 S HA 0.697 5.167 4.470 -0.000 0.000 0.298 49 S C 1.109 175.603 174.600 -0.177 0.000 1.083 49 S CA -0.822 57.312 58.200 -0.110 0.000 0.995 49 S CB 1.343 64.514 63.200 -0.047 0.000 1.058 49 S HN 0.445 nan 8.310 nan 0.000 0.488 50 L N 3.009 124.186 121.223 -0.077 0.000 2.612 50 L HA 0.217 4.557 4.340 -0.000 0.000 0.230 50 L C 0.753 177.797 176.870 0.291 0.000 1.140 50 L CA -0.084 54.770 54.840 0.023 0.000 0.896 50 L CB -0.800 41.311 42.059 0.087 0.000 1.065 50 L HN 0.667 nan 8.230 nan 0.000 0.447 51 N N 0.317 119.136 118.700 0.199 0.000 2.407 51 N HA -0.011 4.729 4.740 -0.000 0.000 0.250 51 N C 0.227 175.993 175.510 0.426 0.000 1.236 51 N CA -0.234 52.958 53.050 0.237 0.000 0.879 51 N CB 0.549 39.120 38.487 0.141 0.000 1.088 51 N HN 0.091 nan 8.380 nan 0.000 0.450 52 S N 0.573 116.423 115.700 0.250 0.000 2.573 52 S HA 0.206 4.676 4.470 -0.000 0.000 0.277 52 S C 0.117 174.805 174.600 0.146 0.000 1.346 52 S CA -0.705 57.573 58.200 0.131 0.000 1.034 52 S CB 0.700 63.909 63.200 0.016 0.000 0.879 52 S HN 0.412 nan 8.310 nan 0.000 0.528 53 V N -0.664 119.299 119.914 0.082 0.000 2.808 53 V HA 0.695 4.815 4.120 -0.000 0.000 0.308 53 V C -0.264 175.848 176.094 0.030 0.000 1.099 53 V CA -0.857 61.500 62.300 0.096 0.000 0.920 53 V CB 1.802 33.735 31.823 0.183 0.000 1.014 53 V HN 0.670 nan 8.190 nan 0.000 0.425 54 S N 2.527 118.248 115.700 0.035 0.000 2.586 54 S HA 0.768 5.238 4.470 -0.000 0.000 0.274 54 S C 0.426 175.048 174.600 0.036 0.000 1.281 54 S CA 0.139 58.353 58.200 0.023 0.000 1.035 54 S CB 1.475 64.691 63.200 0.025 0.000 0.962 54 S HN 1.671 nan 8.310 nan 0.000 0.512 55 A N 3.541 126.379 122.820 0.031 0.000 3.204 55 A HA 0.468 4.788 4.320 -0.000 0.000 0.327 55 A C -2.245 175.369 177.584 0.050 0.000 0.998 55 A CA -1.230 50.833 52.037 0.044 0.000 0.891 55 A CB -0.402 18.624 19.000 0.043 0.000 1.061 55 A HN 0.599 nan 8.150 nan 0.000 0.478 56 P HA 0.255 nan 4.420 nan 0.000 0.271 56 P C 0.175 177.527 177.300 0.087 0.000 1.216 56 P CA -0.235 62.906 63.100 0.067 0.000 0.776 56 P CB 0.991 32.730 31.700 0.066 0.000 0.881 60 Y N -1.970 118.334 120.300 0.007 0.000 2.662 60 Y HA 0.730 5.280 4.550 -0.000 0.000 0.334 60 Y C -0.858 175.050 175.900 0.014 0.000 1.185 60 Y CA -1.156 56.937 58.100 -0.011 0.000 1.074 60 Y CB 0.764 39.250 38.460 0.043 0.000 1.330 60 Y HN 0.599 nan 8.280 nan 0.000 0.458 61 T N 4.812 119.480 114.554 0.191 0.000 2.733 61 T HA 0.421 4.771 4.350 -0.000 0.000 0.294 61 T C -2.468 172.376 174.700 0.241 0.000 0.956 61 T CA -1.145 61.039 62.100 0.139 0.000 0.987 61 T CB 0.834 69.740 68.868 0.065 0.000 0.920 61 T HN 0.448 nan 8.240 nan 0.000 0.470 62 P HA 0.309 nan 4.420 nan 0.000 0.276 62 P C 1.061 178.442 177.300 0.135 0.000 1.261 62 P CA -0.657 62.583 63.100 0.232 0.000 0.800 62 P CB 0.946 32.781 31.700 0.226 0.000 1.066 63 I N -1.317 119.309 120.570 0.093 0.000 2.264 63 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 63 I C 1.309 177.456 176.117 0.050 0.000 1.111 63 I CA 1.904 63.237 61.300 0.056 0.000 1.382 63 I CB -0.931 37.083 38.000 0.022 0.000 1.060 63 I HN 0.342 nan 8.210 nan 0.000 0.418 64 S N -1.147 114.584 115.700 0.051 0.000 2.543 64 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 64 S C -1.384 173.267 174.600 0.084 0.000 1.152 64 S CA -0.545 57.681 58.200 0.043 0.000 0.910 64 S CB 1.542 64.730 63.200 -0.019 0.000 1.105 64 S HN 0.079 nan 8.310 nan 0.000 0.465 65 F N 3.486 123.414 119.950 -0.037 0.000 2.551 65 F HA 0.755 5.282 4.527 -0.000 0.000 0.316 65 F C -1.320 174.471 175.800 -0.014 0.000 1.089 65 F CA -0.421 57.555 58.000 -0.040 0.000 0.915 65 F CB 1.655 40.640 39.000 -0.025 0.000 1.186 65 F HN 0.695 nan 8.300 nan 0.000 0.456 66 D N 3.534 123.421 120.400 -0.855 0.000 2.717 66 D HA 0.666 5.306 4.640 -0.000 0.000 0.223 66 D C -1.895 174.026 176.300 -0.633 0.000 1.240 66 D CA -0.615 53.094 54.000 -0.485 0.000 0.801 66 D CB 1.564 42.274 40.800 -0.150 0.000 1.556 66 D HN 0.742 nan 8.370 nan 0.000 0.462 67 A N 1.110 123.768 122.820 -0.270 0.000 2.539 67 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 67 A C -1.286 176.276 177.584 -0.036 0.000 1.073 67 A CA -1.002 50.947 52.037 -0.147 0.000 0.700 67 A CB 1.760 20.760 19.000 0.001 0.000 1.296 67 A HN 0.366 nan 8.150 nan 0.000 0.405 68 K N 1.676 122.063 120.400 -0.022 0.000 2.502 68 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 68 K C -1.562 175.045 176.600 0.013 0.000 0.947 68 K CA -0.010 56.276 56.287 -0.002 0.000 0.834 68 K CB 1.567 34.059 32.500 -0.013 0.000 1.112 68 K HN 0.628 nan 8.250 nan 0.000 0.427 69 I N 4.634 125.219 120.570 0.025 0.000 2.411 69 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 69 I C -2.364 173.768 176.117 0.026 0.000 1.012 69 I CA -2.443 58.876 61.300 0.032 0.000 1.119 69 I CB 1.975 40.004 38.000 0.049 0.000 1.261 69 I HN 0.129 nan 8.210 nan 0.000 0.448 70 P HA -0.007 nan 4.420 nan 0.000 0.267 70 P C 0.983 178.296 177.300 0.021 0.000 1.200 70 P CA -0.049 63.061 63.100 0.017 0.000 0.772 70 P CB 0.924 32.632 31.700 0.014 0.000 0.855 71 V N 2.713 122.638 119.914 0.019 0.000 2.809 71 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 71 V C 2.263 178.369 176.094 0.019 0.000 1.080 71 V CA 2.213 64.525 62.300 0.021 0.000 1.102 71 V CB -1.470 30.364 31.823 0.018 0.000 0.705 71 V HN 0.666 nan 8.190 nan 0.000 0.475 72 A N 0.071 122.901 122.820 0.017 0.000 2.032 72 A HA -0.254 4.065 4.320 -0.000 0.000 0.221 72 A C 2.452 180.047 177.584 0.019 0.000 1.165 72 A CA 2.134 54.181 52.037 0.016 0.000 0.645 72 A CB -0.658 18.349 19.000 0.013 0.000 0.807 72 A HN 0.536 nan 8.150 nan 0.000 0.453 73 S N -0.337 115.377 115.700 0.022 0.000 2.380 73 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 73 S C 1.797 176.413 174.600 0.027 0.000 1.043 73 S CA 1.573 59.789 58.200 0.027 0.000 1.038 73 S CB -0.705 62.515 63.200 0.033 0.000 0.872 73 S HN 0.428 nan 8.310 nan 0.000 0.456 74 V N 1.903 121.833 119.914 0.026 0.000 2.453 74 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 74 V C 1.413 177.520 176.094 0.021 0.000 1.068 74 V CA 1.957 64.272 62.300 0.025 0.000 1.070 74 V CB -0.740 31.097 31.823 0.023 0.000 0.664 74 V HN 0.405 nan 8.190 nan 0.000 0.461 75 D N -0.875 119.536 120.400 0.019 0.000 2.328 75 D HA 0.042 4.682 4.640 -0.000 0.000 0.221 75 D C 1.472 177.782 176.300 0.017 0.000 1.072 75 D CA 0.279 54.289 54.000 0.016 0.000 0.850 75 D CB 0.105 40.913 40.800 0.014 0.000 0.922 75 D HN 0.255 nan 8.370 nan 0.000 0.516 76 K N 0.117 120.528 120.400 0.020 0.000 2.478 76 K HA 0.248 4.567 4.320 -0.000 0.000 0.205 76 K C 0.077 176.691 176.600 0.023 0.000 1.033 76 K CA -0.210 56.090 56.287 0.020 0.000 1.091 76 K CB 0.844 33.356 32.500 0.021 0.000 0.844 76 K HN 0.170 nan 8.250 nan 0.000 0.507 77 L N 1.186 122.423 121.223 0.024 0.000 2.439 77 L HA 0.291 4.631 4.340 -0.000 0.000 0.261 77 L C 0.880 177.763 176.870 0.022 0.000 1.153 77 L CA -0.548 54.308 54.840 0.026 0.000 0.808 77 L CB 0.601 42.677 42.059 0.027 0.000 1.126 77 L HN -0.098 nan 8.230 nan 0.000 0.460 78 R N 0.876 121.390 120.500 0.024 0.000 2.637 78 R HA 0.173 4.513 4.340 -0.000 0.000 0.269 78 R C -0.032 176.277 176.300 0.016 0.000 1.089 78 R CA -0.743 55.369 56.100 0.020 0.000 1.177 78 R CB 0.394 30.707 30.300 0.022 0.000 1.091 78 R HN 0.409 nan 8.270 nan 0.000 0.540 79 K N 1.802 122.209 120.400 0.012 0.000 2.530 79 K HA -0.209 4.111 4.320 -0.000 0.000 0.280 79 K C -0.538 176.067 176.600 0.008 0.000 1.004 79 K CA 0.897 57.189 56.287 0.009 0.000 1.071 79 K CB 0.181 32.686 32.500 0.007 0.000 0.876 79 K HN 0.590 nan 8.250 nan 0.000 0.487 80 D N 1.446 121.849 120.400 0.005 0.000 3.079 80 D HA -0.165 4.475 4.640 -0.000 0.000 0.214 80 D C -0.569 175.732 176.300 0.002 0.000 1.145 80 D CA 1.181 55.182 54.000 0.002 0.000 0.958 80 D CB -0.452 40.348 40.800 -0.001 0.000 1.117 80 D HN 0.520 nan 8.370 nan 0.000 0.416 81 Q N 0.096 119.900 119.800 0.008 0.000 2.301 81 Q HA 0.484 4.824 4.340 -0.000 0.000 0.267 81 Q C 0.976 176.985 176.000 0.015 0.000 1.035 81 Q CA -0.303 55.507 55.803 0.012 0.000 0.856 81 Q CB 1.625 30.376 28.738 0.021 0.000 1.337 81 Q HN 0.185 nan 8.270 nan 0.000 0.450 82 D N -0.468 119.942 120.400 0.017 0.000 2.500 82 D HA 0.048 4.688 4.640 -0.000 0.000 0.218 82 D C -0.012 176.315 176.300 0.044 0.000 1.140 82 D CA -0.302 53.712 54.000 0.023 0.000 0.830 82 D CB 0.168 40.974 40.800 0.010 0.000 1.055 82 D HN 0.230 nan 8.370 nan 0.000 0.512 83 L N 1.646 122.903 121.223 0.057 0.000 2.433 83 L HA 0.343 4.682 4.340 -0.000 0.000 0.284 83 L C 0.736 177.665 176.870 0.098 0.000 1.120 83 L CA -0.031 54.868 54.840 0.098 0.000 0.879 83 L CB 0.103 42.233 42.059 0.119 0.000 1.232 83 L HN 0.001 nan 8.230 nan 0.000 0.454 84 I N 4.418 125.048 120.570 0.099 0.000 2.339 84 I HA 0.036 4.206 4.170 -0.000 0.000 0.245 84 I C 0.325 176.502 176.117 0.101 0.000 1.096 84 I CA 0.593 61.944 61.300 0.086 0.000 1.408 84 I CB 0.155 38.200 38.000 0.075 0.000 1.092 84 I HN 0.510 nan 8.210 nan 0.000 0.423 85 L N -0.134 121.161 121.223 0.121 0.000 2.611 85 L HA 0.630 4.970 4.340 -0.000 0.000 0.260 85 L C -1.126 175.801 176.870 0.095 0.000 0.924 85 L CA -0.487 54.422 54.840 0.116 0.000 0.901 85 L CB 1.824 43.947 42.059 0.106 0.000 1.369 85 L HN 0.005 nan 8.230 nan 0.000 0.415 86 G N 0.218 109.069 108.800 0.085 0.000 2.642 86 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 86 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 86 G C 0.177 174.997 174.900 -0.133 0.000 1.341 86 G CA 0.220 45.184 45.100 -0.226 0.000 0.916 86 G HN 0.662 nan 8.290 nan 0.000 0.474 87 T N -1.965 112.312 114.554 -0.460 0.000 3.069 87 T HA 0.394 4.744 4.350 -0.000 0.000 0.252 87 T C 0.225 174.925 174.700 -0.001 0.000 1.053 87 T CA 0.192 62.187 62.100 -0.176 0.000 0.964 87 T CB 0.032 68.677 68.868 -0.371 0.000 1.005 87 T HN 0.152 nan 8.240 nan 0.000 0.532 88 L N 2.380 123.541 121.223 -0.104 0.000 2.401 88 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 88 L C -2.503 174.132 176.870 -0.392 0.000 0.991 88 L CA -2.565 52.208 54.840 -0.111 0.000 0.818 88 L CB 2.171 44.250 42.059 0.034 0.000 1.321 88 L HN -0.113 nan 8.230 nan 0.000 0.413 89 P HA 0.148 nan 4.420 nan 0.000 0.272 89 P C 0.030 177.166 177.300 -0.273 0.000 1.223 89 P CA -0.270 62.378 63.100 -0.754 0.000 0.784 89 P CB 0.824 32.147 31.700 -0.628 0.000 0.923 90 A N 3.451 126.157 122.820 -0.191 0.000 1.877 90 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 90 A C 1.826 179.341 177.584 -0.116 0.000 1.186 90 A CA 1.853 53.812 52.037 -0.129 0.000 0.620 90 A CB -1.649 17.292 19.000 -0.099 0.000 0.822 90 A HN 0.739 nan 8.150 nan 0.000 0.443 91 N N 1.021 119.661 118.700 -0.100 0.000 2.322 91 N HA -0.147 4.592 4.740 -0.000 0.000 0.189 91 N C 0.971 176.436 175.510 -0.075 0.000 1.012 91 N CA 1.219 54.222 53.050 -0.077 0.000 0.880 91 N CB -0.734 37.716 38.487 -0.062 0.000 0.967 91 N HN 0.553 nan 8.380 nan 0.000 0.439 92 S N 0.098 115.746 115.700 -0.087 0.000 2.610 92 S HA 0.189 4.658 4.470 -0.000 0.000 0.273 92 S C -0.176 174.387 174.600 -0.062 0.000 1.274 92 S CA -0.767 57.391 58.200 -0.070 0.000 1.023 92 S CB 1.795 64.948 63.200 -0.078 0.000 0.962 92 S HN 0.210 nan 8.310 nan 0.000 0.523 93 E N 0.998 121.167 120.200 -0.051 0.000 2.344 93 E HA 0.170 4.520 4.350 -0.000 0.000 0.270 93 E C -0.521 176.047 176.600 -0.054 0.000 1.021 93 E CA 0.495 56.866 56.400 -0.049 0.000 0.887 93 E CB 0.038 29.714 29.700 -0.039 0.000 0.997 93 E HN 0.723 nan 8.360 nan 0.000 0.429 94 D N 2.603 122.966 120.400 -0.062 0.000 2.751 94 D HA -0.307 4.333 4.640 -0.000 0.000 0.233 94 D C 0.679 176.936 176.300 -0.072 0.000 1.149 94 D CA 0.775 54.732 54.000 -0.071 0.000 0.682 94 D CB -0.963 39.795 40.800 -0.070 0.000 1.068 94 D HN 0.500 nan 8.370 nan 0.000 0.429 95 A N 0.160 122.941 122.820 -0.065 0.000 1.883 95 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 95 A C 2.554 180.164 177.584 0.044 0.000 1.186 95 A CA 2.019 54.058 52.037 0.002 0.000 0.624 95 A CB -0.798 18.198 19.000 -0.008 0.000 0.822 95 A HN 0.500 nan 8.150 nan 0.000 0.444 96 G N -1.060 107.661 108.800 -0.131 0.000 2.448 96 G HA2 0.093 4.053 3.960 -0.000 0.000 0.219 96 G HA3 0.093 4.053 3.960 -0.000 0.000 0.219 96 G C 1.441 176.317 174.900 -0.040 0.000 1.127 96 G CA 1.175 46.186 45.100 -0.149 0.000 0.766 96 G HN 0.857 nan 8.290 nan 0.000 0.552 97 A N -0.282 122.490 122.820 -0.081 0.000 2.178 97 A HA 0.338 4.658 4.320 -0.000 0.000 0.211 97 A C 2.294 179.699 177.584 -0.299 0.000 1.157 97 A CA 0.580 52.535 52.037 -0.137 0.000 0.780 97 A CB 0.044 18.965 19.000 -0.132 0.000 0.828 97 A HN 0.342 nan 8.150 nan 0.000 0.476 98 R N -1.226 119.146 120.500 -0.214 0.000 2.276 98 R HA 0.187 4.527 4.340 -0.000 0.000 0.195 98 R C 1.315 177.563 176.300 -0.087 0.000 0.908 98 R CA 0.469 56.381 56.100 -0.313 0.000 1.083 98 R CB 0.172 30.370 30.300 -0.169 0.000 1.182 98 R HN 0.376 nan 8.270 nan 0.000 0.608 99 G N 1.088 109.922 108.800 0.057 0.000 2.525 99 G HA2 0.435 4.395 3.960 -0.000 0.000 0.287 99 G HA3 0.435 4.395 3.960 -0.000 0.000 0.287 99 G C -1.162 173.586 174.900 -0.253 0.000 1.350 99 G CA -0.547 44.473 45.100 -0.133 0.000 1.039 99 G HN 0.022 nan 8.290 nan 0.000 0.513 100 L N -0.654 120.187 121.223 -0.636 0.000 2.333 100 L HA 0.746 5.086 4.340 -0.000 0.000 0.280 100 L C -1.583 174.769 176.870 -0.864 0.000 1.004 100 L CA -0.729 53.788 54.840 -0.538 0.000 0.820 100 L CB 1.153 42.853 42.059 -0.599 0.000 1.247 100 L HN 0.326 nan 8.230 nan 0.000 0.416 101 F N 4.160 124.069 119.950 -0.070 0.000 2.539 101 F HA 0.488 5.015 4.527 -0.000 0.000 0.318 101 F C -0.459 175.338 175.800 -0.004 0.000 1.135 101 F CA -0.793 57.189 58.000 -0.030 0.000 0.915 101 F CB 2.141 41.123 39.000 -0.031 0.000 1.176 101 F HN 0.006 nan 8.300 nan 0.000 0.440 102 V N 4.440 124.445 119.914 0.152 0.000 2.333 102 V HA 0.575 4.695 4.120 -0.000 0.000 0.274 102 V C -0.200 175.968 176.094 0.123 0.000 1.028 102 V CA -0.777 61.595 62.300 0.120 0.000 0.851 102 V CB 0.958 32.839 31.823 0.097 0.000 1.000 102 V HN 0.682 nan 8.190 nan 0.000 0.456 103 R N 3.216 123.775 120.500 0.099 0.000 2.740 103 R HA 0.893 5.232 4.340 -0.000 0.000 0.282 103 R C -0.711 175.618 176.300 0.049 0.000 0.969 103 R CA -0.651 55.492 56.100 0.072 0.000 0.918 103 R CB 2.469 32.801 30.300 0.053 0.000 1.175 103 R HN 0.740 nan 8.270 nan 0.000 0.464 104 A N 2.230 125.074 122.820 0.040 0.000 2.374 104 A HA 0.620 4.940 4.320 -0.000 0.000 0.305 104 A C -1.043 176.553 177.584 0.021 0.000 1.053 104 A CA -0.684 51.371 52.037 0.030 0.000 0.726 104 A CB 0.956 19.975 19.000 0.031 0.000 1.229 104 A HN 0.948 nan 8.150 nan 0.000 0.431 105 N N 0.377 119.086 118.700 0.015 0.000 3.587 105 N HA 0.317 5.057 4.740 -0.000 0.000 0.339 105 N C -0.179 175.336 175.510 0.008 0.000 1.636 105 N CA -0.473 52.583 53.050 0.009 0.000 0.788 105 N CB 0.077 38.566 38.487 0.004 0.000 2.205 105 N HN 0.123 nan 8.380 nan 0.000 0.600 106 D N -0.763 119.640 120.400 0.005 0.000 2.221 106 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 106 D C 0.230 176.533 176.300 0.005 0.000 0.982 106 D CA 1.179 55.182 54.000 0.004 0.000 0.857 106 D CB -0.209 40.592 40.800 0.001 0.000 0.934 106 D HN 0.429 nan 8.370 nan 0.000 0.475 107 D N -0.908 119.495 120.400 0.005 0.000 2.333 107 D HA 0.198 4.838 4.640 -0.000 0.000 0.208 107 D C 1.422 177.727 176.300 0.009 0.000 0.984 107 D CA 0.953 54.956 54.000 0.005 0.000 0.873 107 D CB 0.949 41.751 40.800 0.004 0.000 0.935 107 D HN 0.275 nan 8.370 nan 0.000 0.521 108 G N 0.240 109.047 108.800 0.011 0.000 2.301 108 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.194 108 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.194 108 G C -1.621 173.291 174.900 0.019 0.000 1.266 108 G CA -0.416 44.693 45.100 0.015 0.000 1.210 108 G HN 0.196 nan 8.290 nan 0.000 0.524 109 L N 0.375 121.611 121.223 0.023 0.000 2.341 109 L HA 0.886 5.225 4.340 -0.000 0.000 0.278 109 L C -0.577 176.312 176.870 0.032 0.000 1.005 109 L CA -0.441 54.417 54.840 0.030 0.000 0.818 109 L CB 1.916 43.994 42.059 0.032 0.000 1.259 109 L HN 0.667 nan 8.230 nan 0.000 0.418 110 Q N 5.219 125.042 119.800 0.038 0.000 2.337 110 Q HA 0.658 4.997 4.340 -0.000 0.000 0.270 110 Q C -1.376 174.660 176.000 0.059 0.000 1.043 110 Q CA -0.100 55.727 55.803 0.041 0.000 0.794 110 Q CB 2.703 31.460 28.738 0.032 0.000 1.281 110 Q HN 0.588 nan 8.270 nan 0.000 0.446 111 I N 2.045 122.650 120.570 0.058 0.000 2.418 111 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 111 I C -0.460 175.697 176.117 0.067 0.000 1.008 111 I CA -0.832 60.509 61.300 0.069 0.000 1.104 111 I CB 1.733 39.771 38.000 0.062 0.000 1.264 111 I HN 0.562 nan 8.210 nan 0.000 0.438 112 T N 1.241 115.849 114.554 0.090 0.000 2.856 112 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 112 T C -0.381 174.363 174.700 0.073 0.000 1.008 112 T CA -0.872 61.280 62.100 0.087 0.000 0.997 112 T CB 2.034 70.963 68.868 0.102 0.000 0.992 112 T HN 0.438 nan 8.240 nan 0.000 0.454 113 S N 1.645 117.380 115.700 0.058 0.000 2.707 113 S HA 0.330 4.799 4.470 -0.000 0.000 0.303 113 S C -0.245 174.426 174.600 0.118 0.000 1.132 113 S CA -0.486 57.739 58.200 0.040 0.000 1.046 113 S CB -0.112 63.095 63.200 0.012 0.000 1.004 113 S HN 0.990 nan 8.310 nan 0.000 0.483 114 H N 3.138 122.202 119.070 -0.011 0.000 2.677 114 H HA -0.224 4.332 4.556 -0.000 0.000 0.321 114 H C 1.145 176.483 175.328 0.017 0.000 1.171 114 H CA 1.611 57.660 56.048 0.001 0.000 1.139 114 H CB -1.091 28.664 29.762 -0.012 0.000 1.515 114 H HN 1.516 nan 8.280 nan 0.000 0.423 115 G N 0.516 109.330 108.800 0.023 0.000 2.245 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 115 G C 0.002 174.927 174.900 0.042 0.000 0.985 115 G CA 0.712 45.820 45.100 0.013 0.000 0.625 115 G HN 0.541 nan 8.290 nan 0.000 0.536 116 E N -0.078 120.162 120.200 0.066 0.000 2.191 116 E HA 0.525 4.875 4.350 -0.000 0.000 0.278 116 E C -0.194 176.434 176.600 0.048 0.000 0.972 116 E CA -1.060 55.372 56.400 0.054 0.000 0.804 116 E CB 2.138 31.873 29.700 0.059 0.000 1.110 116 E HN 0.256 nan 8.360 nan 0.000 0.394 117 L N 3.592 124.837 121.223 0.037 0.000 2.385 117 L HA 0.030 4.370 4.340 -0.000 0.000 0.281 117 L C 0.342 177.233 176.870 0.035 0.000 1.106 117 L CA 0.322 55.183 54.840 0.035 0.000 0.856 117 L CB 0.599 42.673 42.059 0.026 0.000 1.186 117 L HN 0.383 nan 8.230 nan 0.000 0.453 118 V N 5.473 125.410 119.914 0.039 0.000 3.621 118 V HA 0.317 4.437 4.120 -0.000 0.000 0.263 118 V C 0.050 176.166 176.094 0.038 0.000 1.272 118 V CA 0.115 62.438 62.300 0.039 0.000 1.080 118 V CB 0.349 32.199 31.823 0.044 0.000 0.816 118 V HN 0.664 nan 8.190 nan 0.000 0.451 119 L N 0.112 121.358 121.223 0.038 0.000 2.672 119 L HA 0.640 4.980 4.340 -0.000 0.000 0.256 119 L C -2.481 174.409 176.870 0.033 0.000 0.946 119 L CA -0.106 54.755 54.840 0.035 0.000 0.889 119 L CB 2.430 44.512 42.059 0.038 0.000 1.441 119 L HN -0.015 nan 8.230 nan 0.000 0.418 120 D N 4.048 124.464 120.400 0.027 0.000 2.616 120 D HA 0.439 5.079 4.640 -0.000 0.000 0.238 120 D C -1.849 174.464 176.300 0.021 0.000 1.354 120 D CA -0.057 53.957 54.000 0.024 0.000 0.970 120 D CB 1.266 42.078 40.800 0.020 0.000 1.369 120 D HN 0.537 nan 8.370 nan 0.000 0.585 121 L N 2.407 123.643 121.223 0.021 0.000 2.341 121 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 121 L C 0.971 177.850 176.870 0.016 0.000 1.005 121 L CA -0.913 53.938 54.840 0.019 0.000 0.818 121 L CB 1.873 43.944 42.059 0.020 0.000 1.259 121 L HN 0.362 nan 8.230 nan 0.000 0.418 122 S N 1.648 117.356 115.700 0.013 0.000 2.614 122 S HA 0.243 4.713 4.470 -0.000 0.000 0.265 122 S C 0.962 175.569 174.600 0.012 0.000 1.303 122 S CA -0.742 57.464 58.200 0.011 0.000 1.000 122 S CB 1.195 64.401 63.200 0.009 0.000 0.935 122 S HN 0.581 nan 8.310 nan 0.000 0.551 123 K N 0.667 121.073 120.400 0.010 0.000 2.228 123 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 123 K C 2.170 178.775 176.600 0.009 0.000 1.045 123 K CA 1.269 57.562 56.287 0.010 0.000 0.931 123 K CB -0.284 32.221 32.500 0.008 0.000 0.727 123 K HN 0.639 nan 8.250 nan 0.000 0.458 124 R N 1.464 121.969 120.500 0.009 0.000 2.073 124 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 124 R C 2.141 178.446 176.300 0.009 0.000 1.120 124 R CA 1.368 57.473 56.100 0.008 0.000 0.967 124 R CB 0.114 30.418 30.300 0.007 0.000 0.862 124 R HN 0.348 nan 8.270 nan 0.000 0.436 125 E N 0.551 120.757 120.200 0.010 0.000 2.107 125 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 125 E C 2.241 178.848 176.600 0.011 0.000 0.982 125 E CA 0.739 57.145 56.400 0.010 0.000 0.809 125 E CB -0.466 29.241 29.700 0.011 0.000 0.756 125 E HN 0.328 nan 8.360 nan 0.000 0.459 126 L N 1.231 122.462 121.223 0.012 0.000 2.043 126 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 126 L C 2.765 179.642 176.870 0.011 0.000 1.075 126 L CA 1.476 56.324 54.840 0.013 0.000 0.752 126 L CB -0.581 41.487 42.059 0.014 0.000 0.891 126 L HN 0.203 nan 8.230 nan 0.000 0.432 127 A N -1.082 121.744 122.820 0.010 0.000 2.067 127 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 127 A C 2.109 179.697 177.584 0.008 0.000 1.158 127 A CA 1.203 53.245 52.037 0.009 0.000 0.661 127 A CB -0.272 18.733 19.000 0.008 0.000 0.801 127 A HN 0.384 nan 8.150 nan 0.000 0.452 128 Q N -0.710 119.095 119.800 0.008 0.000 2.360 128 Q HA 0.314 4.654 4.340 -0.000 0.000 0.202 128 Q C -0.029 175.976 176.000 0.008 0.000 0.915 128 Q CA 0.054 55.862 55.803 0.008 0.000 0.943 128 Q CB -0.083 28.659 28.738 0.007 0.000 1.064 128 Q HN 0.668 nan 8.270 nan 0.000 0.511 129 L N 1.149 122.378 121.223 0.009 0.000 2.418 129 L HA 0.358 4.698 4.340 -0.000 0.000 0.265 129 L C -1.857 175.018 176.870 0.008 0.000 1.143 129 L CA -2.236 52.609 54.840 0.009 0.000 0.809 129 L CB -0.018 42.047 42.059 0.011 0.000 1.124 129 L HN -0.056 nan 8.230 nan 0.000 0.456 130 P HA -0.028 nan 4.420 nan 0.000 0.265 130 P C 0.182 177.486 177.300 0.008 0.000 1.187 130 P CA 0.044 63.148 63.100 0.007 0.000 0.766 130 P CB 0.766 32.470 31.700 0.007 0.000 0.820 131 A N 3.116 125.941 122.820 0.007 0.000 1.978 131 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 131 A C 1.163 178.752 177.584 0.008 0.000 1.170 131 A CA 2.029 54.070 52.037 0.008 0.000 0.636 131 A CB -0.985 18.019 19.000 0.007 0.000 0.810 131 A HN 0.681 nan 8.150 nan 0.000 0.448 132 D N -0.635 119.769 120.400 0.007 0.000 2.587 132 D HA 0.501 5.141 4.640 -0.000 0.000 0.233 132 D C 0.356 176.661 176.300 0.007 0.000 1.213 132 D CA 0.207 54.211 54.000 0.007 0.000 0.827 132 D CB -0.570 40.233 40.800 0.005 0.000 1.006 132 D HN 0.392 nan 8.370 nan 0.000 0.490 133 A N 0.037 122.863 122.820 0.009 0.000 2.406 133 A HA 0.520 4.840 4.320 -0.000 0.000 0.243 133 A C 0.414 178.005 177.584 0.012 0.000 1.082 133 A CA -0.110 51.933 52.037 0.010 0.000 0.786 133 A CB 0.324 19.330 19.000 0.011 0.000 1.029 133 A HN 0.219 nan 8.150 nan 0.000 0.495 134 T N 1.269 115.830 114.554 0.012 0.000 2.861 134 T HA 0.521 4.871 4.350 -0.000 0.000 0.287 134 T C -0.377 174.334 174.700 0.018 0.000 1.003 134 T CA -0.060 62.048 62.100 0.014 0.000 0.977 134 T CB 0.937 69.811 68.868 0.009 0.000 0.996 134 T HN 0.425 nan 8.240 nan 0.000 0.448 135 I N 2.632 123.217 120.570 0.024 0.000 2.342 135 I HA 0.566 4.736 4.170 -0.000 0.000 0.291 135 I C 0.346 176.482 176.117 0.032 0.000 1.010 135 I CA -0.314 61.005 61.300 0.031 0.000 1.308 135 I CB 1.041 39.065 38.000 0.040 0.000 1.400 135 I HN 0.708 nan 8.210 nan 0.000 0.488 136 A N 8.143 130.982 122.820 0.032 0.000 2.318 136 A HA 0.861 5.181 4.320 -0.000 0.000 0.317 136 A C -0.617 176.994 177.584 0.046 0.000 1.159 136 A CA -0.480 51.575 52.037 0.029 0.000 0.799 136 A CB 0.532 19.544 19.000 0.020 0.000 1.194 136 A HN 0.643 nan 8.150 nan 0.000 0.479 137 I N 1.314 121.920 120.570 0.059 0.000 2.465 137 I HA 0.545 4.715 4.170 -0.000 0.000 0.291 137 I C 0.036 176.206 176.117 0.088 0.000 1.014 137 I CA -0.552 60.807 61.300 0.098 0.000 1.093 137 I CB 2.312 40.422 38.000 0.183 0.000 1.267 137 I HN 0.496 nan 8.210 nan 0.000 0.431 138 S N 4.531 120.285 115.700 0.091 0.000 2.774 138 S HA 0.745 5.215 4.470 -0.000 0.000 0.297 138 S C -0.662 174.001 174.600 0.105 0.000 1.143 138 S CA -0.414 57.834 58.200 0.082 0.000 1.090 138 S CB 1.004 64.231 63.200 0.044 0.000 1.019 138 S HN 0.734 nan 8.310 nan 0.000 0.482 139 A N 4.030 126.946 122.820 0.160 0.000 2.249 139 A HA 0.745 5.065 4.320 -0.000 0.000 0.314 139 A C 0.469 178.111 177.584 0.097 0.000 1.290 139 A CA -0.328 51.786 52.037 0.129 0.000 0.893 139 A CB 0.371 19.458 19.000 0.144 0.000 1.165 139 A HN 0.959 nan 8.150 nan 0.000 0.530 140 T N -1.323 113.266 114.554 0.058 0.000 2.742 140 T HA 0.408 4.757 4.350 -0.000 0.000 0.282 140 T C 0.768 175.482 174.700 0.025 0.000 1.025 140 T CA 0.055 62.181 62.100 0.042 0.000 1.020 140 T CB 1.104 69.992 68.868 0.033 0.000 1.317 140 T HN 0.504 nan 8.240 nan 0.000 0.538 141 E N -0.133 120.078 120.200 0.019 0.000 2.150 141 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 141 E C 0.984 177.587 176.600 0.005 0.000 0.985 141 E CA 1.442 57.846 56.400 0.008 0.000 0.814 141 E CB -0.139 29.568 29.700 0.011 0.000 0.752 141 E HN 0.707 nan 8.360 nan 0.000 0.466 142 D N 0.009 120.415 120.400 0.010 0.000 2.213 142 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 142 D C -0.241 176.065 176.300 0.010 0.000 0.961 142 D CA 0.895 54.900 54.000 0.009 0.000 0.853 142 D CB 0.402 41.208 40.800 0.010 0.000 0.967 142 D HN 0.282 nan 8.370 nan 0.000 0.496 143 E N -1.508 118.701 120.200 0.015 0.000 2.400 143 E HA 0.258 4.608 4.350 -0.000 0.000 0.285 143 E C -1.067 175.549 176.600 0.027 0.000 1.005 143 E CA -0.924 55.487 56.400 0.018 0.000 0.816 143 E CB 1.006 30.717 29.700 0.018 0.000 1.220 143 E HN -0.091 nan 8.360 nan 0.000 0.426 144 T N 0.163 114.734 114.554 0.029 0.000 2.929 144 T HA 0.735 5.085 4.350 -0.000 0.000 0.284 144 T C -0.201 174.523 174.700 0.041 0.000 1.014 144 T CA 0.133 62.258 62.100 0.043 0.000 1.051 144 T CB 1.550 70.449 68.868 0.051 0.000 1.028 144 T HN 0.783 nan 8.240 nan 0.000 0.485 145 T N -0.232 114.351 114.554 0.049 0.000 2.912 145 T HA 0.792 5.142 4.350 -0.000 0.000 0.299 145 T C -0.701 174.030 174.700 0.051 0.000 1.052 145 T CA -0.636 61.489 62.100 0.043 0.000 0.996 145 T CB 1.400 70.289 68.868 0.035 0.000 1.070 145 T HN 1.265 nan 8.240 nan 0.000 0.465 146 A N 1.187 124.034 122.820 0.045 0.000 2.566 146 A HA 1.109 5.429 4.320 -0.000 0.000 0.292 146 A C 0.162 177.768 177.584 0.037 0.000 1.112 146 A CA -0.353 51.713 52.037 0.048 0.000 0.707 146 A CB 1.469 20.502 19.000 0.055 0.000 1.302 146 A HN 2.155 nan 8.150 nan 0.000 0.409 147 G N -0.643 108.178 108.800 0.036 0.000 2.333 147 G HA2 0.455 4.415 3.960 -0.000 0.000 0.288 147 G HA3 0.455 4.415 3.960 -0.000 0.000 0.288 147 G C -1.674 173.241 174.900 0.026 0.000 1.286 147 G CA -0.685 44.432 45.100 0.029 0.000 0.865 147 G HN 0.754 nan 8.290 nan 0.000 0.506 148 I N 1.477 122.060 120.570 0.021 0.000 2.325 148 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 148 I C 0.871 176.997 176.117 0.016 0.000 1.019 148 I CA -0.487 60.824 61.300 0.019 0.000 1.302 148 I CB 0.925 38.935 38.000 0.016 0.000 1.401 148 I HN 0.645 nan 8.210 nan 0.000 0.485 149 E N 4.396 124.605 120.200 0.014 0.000 2.480 149 E HA 0.184 4.534 4.350 -0.000 0.000 0.258 149 E C 1.104 177.709 176.600 0.009 0.000 0.984 149 E CA 0.897 57.303 56.400 0.011 0.000 0.930 149 E CB 0.346 30.051 29.700 0.008 0.000 0.936 149 E HN 0.916 nan 8.360 nan 0.000 0.466 150 G N 4.301 113.106 108.800 0.008 0.000 2.176 150 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 150 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 150 G C 0.013 174.918 174.900 0.008 0.000 0.979 150 G CA 0.219 45.323 45.100 0.007 0.000 0.641 150 G HN 0.636 nan 8.290 nan 0.000 0.530 151 D N 0.436 120.842 120.400 0.009 0.000 2.434 151 D HA 0.456 5.096 4.640 -0.000 0.000 0.275 151 D C 1.071 177.378 176.300 0.010 0.000 1.172 151 D CA -0.543 53.462 54.000 0.010 0.000 0.916 151 D CB 0.469 41.276 40.800 0.011 0.000 1.041 151 D HN -0.000 nan 8.370 nan 0.000 0.501 152 D N 0.208 120.614 120.400 0.009 0.000 2.170 152 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 152 D C 1.900 178.206 176.300 0.010 0.000 1.004 152 D CA 1.553 55.559 54.000 0.010 0.000 0.860 152 D CB 0.187 40.992 40.800 0.008 0.000 0.931 152 D HN 0.423 nan 8.370 nan 0.000 0.448 153 S N -1.272 114.434 115.700 0.010 0.000 2.555 153 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 153 S C 1.781 176.388 174.600 0.012 0.000 0.978 153 S CA 1.344 59.550 58.200 0.010 0.000 0.934 153 S CB -0.355 62.850 63.200 0.009 0.000 0.766 153 S HN 0.380 nan 8.310 nan 0.000 0.533 154 T N -1.586 112.976 114.554 0.013 0.000 3.015 154 T HA 0.135 4.485 4.350 -0.000 0.000 0.250 154 T C 0.697 175.408 174.700 0.018 0.000 1.057 154 T CA 0.198 62.308 62.100 0.015 0.000 1.066 154 T CB -0.777 68.101 68.868 0.016 0.000 0.959 154 T HN 0.316 nan 8.240 nan 0.000 0.488 155 T N 3.482 118.046 114.554 0.017 0.000 2.928 155 T HA 0.270 4.620 4.350 -0.000 0.000 0.305 155 T C -0.378 174.333 174.700 0.019 0.000 1.035 155 T CA -0.153 61.958 62.100 0.019 0.000 1.145 155 T CB 0.660 69.539 68.868 0.018 0.000 0.963 155 T HN 0.271 nan 8.240 nan 0.000 0.545 156 E N 2.217 122.430 120.200 0.023 0.000 2.187 156 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 156 E C -0.727 175.888 176.600 0.024 0.000 0.896 156 E CA -0.661 55.753 56.400 0.023 0.000 0.766 156 E CB 2.087 31.803 29.700 0.026 0.000 1.142 156 E HN 0.552 nan 8.360 nan 0.000 0.408 157 T N 1.235 115.802 114.554 0.021 0.000 2.906 157 T HA 0.244 4.594 4.350 -0.000 0.000 0.302 157 T C -0.139 174.573 174.700 0.020 0.000 1.002 157 T CA -0.568 61.545 62.100 0.022 0.000 0.988 157 T CB 1.043 69.923 68.868 0.019 0.000 0.972 157 T HN 0.085 nan 8.240 nan 0.000 0.447 158 V N 3.865 123.793 119.914 0.022 0.000 2.372 158 V HA 0.188 4.307 4.120 -0.000 0.000 0.261 158 V C 0.791 176.895 176.094 0.016 0.000 1.055 158 V CA -0.364 61.947 62.300 0.020 0.000 0.930 158 V CB 0.123 31.960 31.823 0.023 0.000 1.031 158 V HN 0.872 nan 8.190 nan 0.000 0.479 159 E N 5.965 126.173 120.200 0.013 0.000 2.392 159 E HA 0.244 4.594 4.350 -0.000 0.000 0.307 159 E C 0.334 176.938 176.600 0.007 0.000 1.505 159 E CA -0.165 56.241 56.400 0.011 0.000 1.716 159 E CB 0.088 29.794 29.700 0.010 0.000 1.450 159 E HN 0.753 nan 8.360 nan 0.000 0.484 160 R N -0.796 119.707 120.500 0.005 0.000 2.752 160 R HA 0.325 4.665 4.340 -0.000 0.000 0.271 160 R C -1.118 175.177 176.300 -0.009 0.000 1.026 160 R CA -1.100 54.998 56.100 -0.002 0.000 0.901 160 R CB 0.542 30.840 30.300 -0.003 0.000 1.243 160 R HN -0.138 nan 8.270 nan 0.000 0.463 161 D N 1.619 122.005 120.400 -0.023 0.000 2.349 161 D HA 0.135 4.774 4.640 -0.000 0.000 0.266 161 D C 0.253 176.506 176.300 -0.078 0.000 1.293 161 D CA 0.080 54.053 54.000 -0.044 0.000 0.926 161 D CB 1.011 41.779 40.800 -0.054 0.000 1.090 161 D HN 0.466 nan 8.370 nan 0.000 0.502 162 V N 1.910 121.785 119.914 -0.064 0.000 3.047 162 V HA 0.335 4.455 4.120 -0.000 0.000 0.374 162 V C 0.681 176.746 176.094 -0.049 0.000 1.399 162 V CA -0.844 61.415 62.300 -0.068 0.000 1.251 162 V CB -0.593 31.234 31.823 0.006 0.000 1.228 162 V HN 0.251 nan 8.190 nan 0.000 0.589 163 R N 2.951 123.404 120.500 -0.078 0.000 2.623 163 R HA 0.294 4.634 4.340 -0.000 0.000 0.271 163 R C -2.219 174.063 176.300 -0.030 0.000 1.043 163 R CA -1.024 55.053 56.100 -0.038 0.000 1.083 163 R CB 0.720 31.007 30.300 -0.022 0.000 0.974 163 R HN 0.350 nan 8.270 nan 0.000 0.436 164 P HA 0.068 nan 4.420 nan 0.000 0.274 164 P C -0.326 176.970 177.300 -0.007 0.000 1.231 164 P CA -0.072 63.014 63.100 -0.024 0.000 0.790 164 P CB 0.610 32.174 31.700 -0.226 0.000 0.951 165 I N 2.152 122.737 120.570 0.026 0.000 2.529 165 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 165 I C 0.949 176.959 176.117 -0.178 0.000 1.082 165 I CA 0.004 61.268 61.300 -0.059 0.000 1.406 165 I CB 0.119 38.106 38.000 -0.022 0.000 1.405 165 I HN 0.123 nan 8.210 nan 0.000 0.548 169 I N 0.695 120.926 120.570 -0.565 0.000 2.447 169 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 169 I C -1.385 174.381 176.117 -0.585 0.000 1.023 169 I CA -0.995 60.085 61.300 -0.367 0.000 1.083 169 I CB 0.986 38.923 38.000 -0.106 0.000 1.245 169 I HN 0.475 nan 8.210 nan 0.000 0.434 170 Y N 3.643 123.959 120.300 0.027 0.000 2.425 170 Y HA 0.700 5.250 4.550 -0.000 0.000 0.344 170 Y C 0.473 176.406 175.900 0.055 0.000 0.969 170 Y CA -0.665 57.461 58.100 0.043 0.000 1.052 170 Y CB 2.367 40.860 38.460 0.055 0.000 1.215 170 Y HN 0.521 nan 8.280 nan 0.000 0.451 171 T N -0.108 114.553 114.554 0.178 0.000 2.865 171 T HA 0.391 4.741 4.350 -0.000 0.000 0.294 171 T C -0.184 174.584 174.700 0.113 0.000 1.119 171 T CA -1.031 61.147 62.100 0.129 0.000 1.007 171 T CB 2.235 71.151 68.868 0.080 0.000 1.225 171 T HN 0.493 nan 8.240 nan 0.000 0.515 172 E N 0.557 120.811 120.200 0.089 0.000 2.758 172 E HA 0.286 4.636 4.350 -0.000 0.000 0.215 172 E C -0.095 176.536 176.600 0.052 0.000 0.985 172 E CA -0.219 56.221 56.400 0.066 0.000 1.102 172 E CB 0.364 30.099 29.700 0.058 0.000 1.042 172 E HN 0.516 nan 8.360 nan 0.000 0.480 173 L N 2.093 123.348 121.223 0.053 0.000 2.485 173 L HA 0.012 4.352 4.340 -0.000 0.000 0.275 173 L C 1.005 177.896 176.870 0.035 0.000 1.207 173 L CA 0.286 55.151 54.840 0.041 0.000 0.855 173 L CB 0.413 42.496 42.059 0.041 0.000 1.114 173 L HN -0.137 nan 8.230 nan 0.000 0.485 174 E N 2.416 122.633 120.200 0.028 0.000 2.480 174 E HA -0.037 4.313 4.350 -0.000 0.000 0.258 174 E C 1.053 177.666 176.600 0.021 0.000 0.984 174 E CA -0.003 56.410 56.400 0.023 0.000 0.930 174 E CB 0.732 30.444 29.700 0.019 0.000 0.936 174 E HN 0.634 nan 8.360 nan 0.000 0.466 175 S N 3.816 119.528 115.700 0.021 0.000 2.390 175 S HA -0.292 4.178 4.470 -0.000 0.000 0.234 175 S C 1.349 175.958 174.600 0.014 0.000 1.063 175 S CA 2.138 60.349 58.200 0.018 0.000 1.108 175 S CB -0.420 62.789 63.200 0.016 0.000 0.975 175 S HN 0.735 nan 8.310 nan 0.000 0.442 176 N N 1.135 119.843 118.700 0.013 0.000 2.434 176 N HA 0.239 4.979 4.740 -0.000 0.000 0.196 176 N C 0.859 176.376 175.510 0.011 0.000 1.183 176 N CA 0.417 53.474 53.050 0.011 0.000 0.849 176 N CB 0.003 38.496 38.487 0.009 0.000 0.992 176 N HN 0.406 nan 8.380 nan 0.000 0.460 177 A N 0.053 122.881 122.820 0.013 0.000 2.337 177 A HA 0.494 4.814 4.320 -0.000 0.000 0.227 177 A C 2.075 179.666 177.584 0.012 0.000 1.259 177 A CA 0.130 52.175 52.037 0.013 0.000 0.870 177 A CB -0.225 18.785 19.000 0.016 0.000 0.927 177 A HN 0.450 nan 8.150 nan 0.000 0.497 178 A N 0.405 123.231 122.820 0.011 0.000 1.841 178 A HA 0.180 4.499 4.320 -0.000 0.000 0.214 178 A C 2.476 180.063 177.584 0.006 0.000 1.195 178 A CA 1.812 53.855 52.037 0.009 0.000 0.611 178 A CB -1.090 17.915 19.000 0.008 0.000 0.835 178 A HN 1.005 nan 8.150 nan 0.000 0.443 179 A N 0.089 122.912 122.820 0.005 0.000 1.851 179 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 179 A C 1.810 179.396 177.584 0.004 0.000 1.195 179 A CA 2.055 54.094 52.037 0.003 0.000 0.622 179 A CB -0.943 18.059 19.000 0.003 0.000 0.831 179 A HN 0.482 nan 8.150 nan 0.000 0.444 180 D N 0.016 120.419 120.400 0.005 0.000 2.160 180 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 180 D C 1.917 178.221 176.300 0.006 0.000 1.003 180 D CA 1.755 55.758 54.000 0.006 0.000 0.846 180 D CB -0.463 40.341 40.800 0.007 0.000 0.949 180 D HN 0.468 nan 8.370 nan 0.000 0.446 181 L N -0.096 121.132 121.223 0.008 0.000 2.131 181 L HA -0.056 4.283 4.340 -0.000 0.000 0.206 181 L C 2.633 179.506 176.870 0.005 0.000 1.087 181 L CA 0.307 55.152 54.840 0.009 0.000 0.767 181 L CB -0.243 41.824 42.059 0.013 0.000 0.917 181 L HN 0.027 nan 8.230 nan 0.000 0.441 182 L N -0.254 120.971 121.223 0.003 0.000 2.056 182 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 182 L C 2.261 179.129 176.870 -0.003 0.000 1.078 182 L CA 0.911 55.750 54.840 -0.001 0.000 0.749 182 L CB -0.640 41.418 42.059 -0.002 0.000 0.901 182 L HN 0.302 nan 8.230 nan 0.000 0.433 183 N N 0.478 119.177 118.700 -0.002 0.000 2.258 183 N HA -0.178 4.562 4.740 -0.000 0.000 0.187 183 N C 1.469 176.978 175.510 -0.002 0.000 1.012 183 N CA 1.495 54.543 53.050 -0.003 0.000 0.870 183 N CB -0.257 38.229 38.487 -0.001 0.000 0.977 183 N HN 0.343 nan 8.380 nan 0.000 0.434 184 A N -0.834 121.986 122.820 -0.000 0.000 2.345 184 A HA 0.514 4.834 4.320 -0.000 0.000 0.225 184 A C 1.385 178.968 177.584 -0.001 0.000 1.243 184 A CA 0.534 52.572 52.037 0.000 0.000 0.875 184 A CB -0.170 18.833 19.000 0.004 0.000 0.929 184 A HN 0.288 nan 8.150 nan 0.000 0.502 185 G N -0.936 107.861 108.800 -0.005 0.000 2.159 185 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.227 185 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.227 185 G C 0.163 175.059 174.900 -0.008 0.000 0.986 185 G CA 0.039 45.134 45.100 -0.009 0.000 0.651 185 G HN 1.117 nan 8.290 nan 0.000 0.523 186 L N 1.317 122.539 121.223 -0.001 0.000 2.601 186 L HA 0.501 4.841 4.340 -0.000 0.000 0.277 186 L C 0.178 177.045 176.870 -0.006 0.000 1.219 186 L CA 0.803 55.645 54.840 0.002 0.000 0.915 186 L CB 0.401 42.466 42.059 0.011 0.000 1.160 186 L HN 0.403 nan 8.230 nan 0.000 0.494 187 N N 3.936 122.630 118.700 -0.010 0.000 2.516 187 N HA 0.600 5.340 4.740 -0.000 0.000 0.268 187 N C -2.002 173.487 175.510 -0.034 0.000 1.096 187 N CA -0.249 52.786 53.050 -0.024 0.000 0.954 187 N CB 1.878 40.340 38.487 -0.043 0.000 1.676 187 N HN 0.777 nan 8.380 nan 0.000 0.490 188 A N 2.292 125.092 122.820 -0.034 0.000 2.355 188 A HA 0.472 4.792 4.320 -0.000 0.000 0.317 188 A C -1.499 176.046 177.584 -0.065 0.000 1.094 188 A CA -0.543 51.431 52.037 -0.105 0.000 0.764 188 A CB 1.011 20.023 19.000 0.020 0.000 1.230 188 A HN 0.748 nan 8.150 nan 0.000 0.448 189 H N 2.081 120.945 119.070 -0.344 0.000 2.924 189 H HA 0.544 5.100 4.556 -0.000 0.000 0.333 189 H C -1.923 173.270 175.328 -0.226 0.000 0.979 189 H CA -0.460 55.457 56.048 -0.218 0.000 1.326 189 H CB 1.578 31.237 29.762 -0.171 0.000 1.600 189 H HN 0.413 nan 8.280 nan 0.000 0.520 190 V N 4.722 124.455 119.914 -0.302 0.000 2.398 190 V HA 0.118 4.238 4.120 -0.000 0.000 0.286 190 V C 0.031 175.925 176.094 -0.334 0.000 1.026 190 V CA -0.680 61.502 62.300 -0.197 0.000 0.868 190 V CB 1.478 33.367 31.823 0.111 0.000 0.982 190 V HN 0.701 nan 8.190 nan 0.000 0.443 191 E N 4.734 124.760 120.200 -0.290 0.000 2.109 191 E HA 0.501 4.851 4.350 -0.000 0.000 0.278 191 E C -1.058 175.509 176.600 -0.055 0.000 0.954 191 E CA -0.372 55.917 56.400 -0.185 0.000 0.779 191 E CB 0.786 30.388 29.700 -0.163 0.000 1.093 191 E HN 0.438 nan 8.360 nan 0.000 0.401 192 I N 4.099 124.632 120.570 -0.062 0.000 2.389 192 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 192 I C -0.144 175.912 176.117 -0.101 0.000 0.999 192 I CA -0.573 60.680 61.300 -0.079 0.000 1.129 192 I CB 1.259 39.146 38.000 -0.188 0.000 1.288 192 I HN 0.496 nan 8.210 nan 0.000 0.444 193 N N 3.995 122.638 118.700 -0.094 0.000 2.437 193 N HA 0.115 4.855 4.740 -0.000 0.000 0.259 193 N C 0.706 176.001 175.510 -0.359 0.000 0.983 193 N CA -0.010 52.939 53.050 -0.170 0.000 0.937 193 N CB 1.475 39.888 38.487 -0.123 0.000 1.122 193 N HN 0.616 nan 8.380 nan 0.000 0.499 194 S N 2.544 117.980 115.700 -0.440 0.000 2.671 194 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 194 S C 0.745 174.693 174.600 -1.087 0.000 0.951 194 S CA -0.156 57.582 58.200 -0.770 0.000 0.932 194 S CB 0.132 63.112 63.200 -0.367 0.000 0.777 194 S HN 0.473 nan 8.310 nan 0.000 0.508 195 R N 0.826 120.847 120.500 -0.797 0.000 2.229 195 R HA 0.515 4.855 4.340 -0.000 0.000 0.328 195 R C -1.506 174.475 176.300 -0.531 0.000 1.009 195 R CA -0.431 55.343 56.100 -0.543 0.000 0.864 195 R CB 0.363 30.510 30.300 -0.255 0.000 1.085 195 R HN 0.247 nan 8.270 nan 0.000 0.453 196 F N 0.730 120.672 119.950 -0.012 0.000 2.556 196 F HA 0.454 4.981 4.527 -0.000 0.000 0.327 196 F C 0.739 176.538 175.800 -0.001 0.000 1.059 196 F CA -0.539 57.458 58.000 -0.004 0.000 0.953 196 F CB 2.052 41.053 39.000 0.002 0.000 1.227 196 F HN 0.379 nan 8.300 nan 0.000 0.478 197 T N 0.000 114.683 114.554 0.216 0.000 3.816 197 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 197 T CA 0.000 62.166 62.100 0.109 0.000 1.349 197 T CB 0.000 68.914 68.868 0.077 0.000 0.612 197 T HN 0.000 nan 8.240 nan 0.000 0.658