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_A 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 HVEINSR 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 0.000 176.020 176.000 0.033 0.000 1.003 39 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 39 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 40 S N 0.274 115.995 115.700 0.035 0.000 2.564 40 S HA 0.780 5.250 4.470 0.000 0.000 0.274 40 S C -1.731 172.890 174.600 0.034 0.000 1.124 40 S CA -0.407 57.814 58.200 0.035 0.000 0.869 40 S CB 1.997 65.221 63.200 0.040 0.000 1.105 40 S HN 0.450 nan 8.310 nan 0.000 0.472 41 S N 2.076 117.797 115.700 0.034 0.000 2.513 41 S HA 0.852 5.322 4.470 0.000 0.000 0.299 41 S C -1.515 173.110 174.600 0.043 0.000 1.087 41 S CA -0.407 57.815 58.200 0.036 0.000 1.012 41 S CB 1.199 64.419 63.200 0.033 0.000 1.044 41 S HN 0.539 nan 8.310 nan 0.000 0.485 42 V N 3.498 123.442 119.914 0.050 0.000 2.686 42 V HA 0.658 4.778 4.120 0.000 0.000 0.306 42 V C -0.408 175.736 176.094 0.084 0.000 1.065 42 V CA -0.556 61.782 62.300 0.064 0.000 0.894 42 V CB 2.066 33.924 31.823 0.057 0.000 1.004 42 V HN 0.967 nan 8.190 nan 0.000 0.424 43 S N 2.645 118.409 115.700 0.107 0.000 2.677 43 S HA 0.860 5.330 4.470 0.000 0.000 0.304 43 S C -1.506 173.238 174.600 0.241 0.000 1.108 43 S CA -0.704 57.579 58.200 0.138 0.000 0.944 43 S CB 2.422 65.671 63.200 0.082 0.000 1.127 43 S HN 0.830 nan 8.310 nan 0.000 0.511 44 W N 1.400 122.704 121.300 0.006 0.000 3.700 44 W HA 0.506 5.166 4.660 0.000 0.000 0.279 44 W C -3.041 173.481 176.519 0.005 0.000 1.270 44 W CA -1.000 56.349 57.345 0.006 0.000 1.216 44 W CB -0.207 29.256 29.460 0.006 0.000 1.292 44 W HN 0.526 nan 8.180 nan 0.000 0.557 45 P HA 0.195 nan 4.420 nan 0.000 0.270 45 P C -1.096 175.957 177.300 -0.410 0.000 1.227 45 P CA 0.044 62.443 63.100 -1.168 0.000 0.788 45 P CB 0.561 31.694 31.700 -0.946 0.000 0.926 46 Q N 0.923 120.566 119.800 -0.260 0.000 2.377 46 Q HA 0.262 4.602 4.340 0.000 0.000 0.271 46 Q C -0.412 175.537 176.000 -0.084 0.000 1.077 46 Q CA -0.789 54.959 55.803 -0.092 0.000 0.820 46 Q CB 1.563 30.305 28.738 0.007 0.000 1.347 46 Q HN 0.413 nan 8.270 nan 0.000 0.444 47 N N 0.776 119.441 118.700 -0.057 0.000 2.714 47 N HA -0.240 4.500 4.740 0.000 0.000 0.252 47 N C 0.608 176.082 175.510 -0.059 0.000 1.014 47 N CA 1.115 54.138 53.050 -0.044 0.000 0.735 47 N CB -1.131 37.344 38.487 -0.021 0.000 0.924 47 N HN 1.141 nan 8.380 nan 0.000 0.540 48 G N -1.043 107.706 108.800 -0.086 0.000 2.212 48 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 48 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 48 G C 0.038 174.881 174.900 -0.095 0.000 1.002 48 G CA 1.033 46.080 45.100 -0.089 0.000 0.729 48 G HN 0.978 nan 8.290 nan 0.000 0.517 49 S N -1.418 114.214 115.700 -0.114 0.000 2.536 49 S HA 0.689 5.159 4.470 0.000 0.000 0.298 49 S C 0.634 175.151 174.600 -0.139 0.000 1.083 49 S CA -0.861 57.286 58.200 -0.088 0.000 0.995 49 S CB 1.307 64.488 63.200 -0.032 0.000 1.058 49 S HN 0.299 nan 8.310 nan 0.000 0.488 50 L N 3.245 124.428 121.223 -0.066 0.000 2.611 50 L HA 0.395 4.735 4.340 0.000 0.000 0.229 50 L C 0.387 177.395 176.870 0.230 0.000 1.137 50 L CA 0.159 55.001 54.840 0.004 0.000 0.901 50 L CB -1.399 40.688 42.059 0.047 0.000 1.098 50 L HN 0.576 nan 8.230 nan 0.000 0.456 51 N N 0.218 119.018 118.700 0.167 0.000 2.357 51 N HA -0.071 4.669 4.740 0.000 0.000 0.257 51 N C 0.441 176.155 175.510 0.339 0.000 1.250 51 N CA 0.317 53.486 53.050 0.197 0.000 0.862 51 N CB 0.352 38.911 38.487 0.120 0.000 1.066 51 N HN 0.076 nan 8.380 nan 0.000 0.468 52 S N 0.373 116.202 115.700 0.215 0.000 2.558 52 S HA 0.163 4.633 4.470 0.000 0.000 0.287 52 S C 0.533 175.201 174.600 0.114 0.000 1.321 52 S CA -0.573 57.690 58.200 0.105 0.000 1.048 52 S CB 0.333 63.535 63.200 0.002 0.000 0.844 52 S HN 0.410 nan 8.310 nan 0.000 0.512 53 V N 0.013 119.953 119.914 0.043 0.000 2.823 53 V HA 0.723 4.843 4.120 0.000 0.000 0.312 53 V C -0.043 176.055 176.094 0.005 0.000 1.072 53 V CA -0.918 61.426 62.300 0.074 0.000 0.937 53 V CB 1.932 33.863 31.823 0.181 0.000 1.013 53 V HN 0.671 nan 8.190 nan 0.000 0.430 54 S N 2.280 117.994 115.700 0.024 0.000 2.565 54 S HA 0.713 5.183 4.470 0.000 0.000 0.274 54 S C 0.432 175.044 174.600 0.020 0.000 1.309 54 S CA 0.188 58.395 58.200 0.011 0.000 1.043 54 S CB 1.326 64.537 63.200 0.018 0.000 0.939 54 S HN 1.634 nan 8.310 nan 0.000 0.504 55 A N 3.574 126.400 122.820 0.010 0.000 3.253 55 A HA 0.456 4.776 4.320 0.000 0.000 0.290 55 A C -2.140 175.458 177.584 0.025 0.000 0.950 55 A CA -1.099 50.950 52.037 0.021 0.000 0.986 55 A CB -0.375 18.632 19.000 0.011 0.000 1.104 55 A HN 0.607 nan 8.150 nan 0.000 0.481 56 P HA 0.405 nan 4.420 nan 0.000 0.276 56 P C 0.083 177.419 177.300 0.060 0.000 1.244 56 P CA -0.426 62.699 63.100 0.042 0.000 0.801 56 P CB 1.052 32.779 31.700 0.046 0.000 1.006 60 Y N -2.036 118.276 120.300 0.020 0.000 2.713 60 Y HA 0.751 5.301 4.550 -0.000 0.000 0.335 60 Y C -0.763 175.153 175.900 0.027 0.000 1.222 60 Y CA -1.261 56.853 58.100 0.022 0.000 1.061 60 Y CB 0.652 39.124 38.460 0.019 0.000 1.314 60 Y HN 0.610 nan 8.280 nan 0.000 0.453 61 T N 4.403 119.112 114.554 0.258 0.000 2.743 61 T HA 0.389 4.739 4.350 0.000 0.000 0.293 61 T C -2.463 172.395 174.700 0.263 0.000 0.945 61 T CA -1.129 61.098 62.100 0.211 0.000 1.030 61 T CB 0.740 69.694 68.868 0.143 0.000 0.912 61 T HN 0.402 nan 8.240 nan 0.000 0.483 62 P HA 0.301 nan 4.420 nan 0.000 0.274 62 P C 1.025 178.384 177.300 0.099 0.000 1.246 62 P CA -0.548 62.661 63.100 0.183 0.000 0.795 62 P CB 1.042 32.873 31.700 0.218 0.000 1.006 63 I N -0.526 120.072 120.570 0.047 0.000 2.163 63 I HA -0.183 3.987 4.170 0.000 0.000 0.243 63 I C 1.305 177.460 176.117 0.064 0.000 1.085 63 I CA 1.851 63.175 61.300 0.040 0.000 1.347 63 I CB -0.442 37.568 38.000 0.015 0.000 1.044 63 I HN 0.501 nan 8.210 nan 0.000 0.408 64 S N -0.976 114.771 115.700 0.079 0.000 2.570 64 S HA 0.542 5.012 4.470 0.000 0.000 0.270 64 S C -1.070 173.626 174.600 0.160 0.000 1.149 64 S CA -0.846 57.420 58.200 0.112 0.000 0.837 64 S CB 2.427 65.676 63.200 0.081 0.000 1.124 64 S HN 0.121 nan 8.310 nan 0.000 0.465 65 F N 1.600 121.570 119.950 0.033 0.000 2.565 65 F HA 0.750 5.277 4.527 0.000 0.000 0.313 65 F C -1.524 174.302 175.800 0.044 0.000 1.091 65 F CA -0.310 57.706 58.000 0.028 0.000 0.915 65 F CB 1.713 40.722 39.000 0.015 0.000 1.208 65 F HN 1.011 nan 8.300 nan 0.000 0.453 66 D N 3.715 123.676 120.400 -0.731 0.000 2.661 66 D HA 0.743 5.383 4.640 0.000 0.000 0.228 66 D C -1.861 174.053 176.300 -0.644 0.000 1.210 66 D CA -0.770 52.955 54.000 -0.457 0.000 0.826 66 D CB 1.965 42.684 40.800 -0.135 0.000 1.542 66 D HN 0.760 nan 8.370 nan 0.000 0.447 67 A N 0.673 123.334 122.820 -0.265 0.000 2.572 67 A HA 0.732 5.052 4.320 0.000 0.000 0.295 67 A C -1.360 176.207 177.584 -0.029 0.000 1.072 67 A CA -1.050 50.904 52.037 -0.137 0.000 0.691 67 A CB 1.807 20.816 19.000 0.015 0.000 1.291 67 A HN 0.433 nan 8.150 nan 0.000 0.404 68 K N 0.955 121.341 120.400 -0.022 0.000 2.394 68 K HA 0.677 4.997 4.320 0.000 0.000 0.260 68 K C -1.473 175.136 176.600 0.015 0.000 0.967 68 K CA 0.123 56.408 56.287 -0.002 0.000 0.855 68 K CB 1.427 33.917 32.500 -0.016 0.000 1.101 68 K HN 0.551 nan 8.250 nan 0.000 0.433 69 I N 6.263 126.849 120.570 0.028 0.000 2.405 69 I HA 0.267 4.437 4.170 0.000 0.000 0.280 69 I C -2.137 173.996 176.117 0.027 0.000 1.027 69 I CA -2.430 58.890 61.300 0.034 0.000 1.161 69 I CB 1.592 39.624 38.000 0.053 0.000 1.300 69 I HN 0.390 nan 8.210 nan 0.000 0.463 70 P HA -0.023 nan 4.420 nan 0.000 0.264 70 P C 1.089 178.401 177.300 0.021 0.000 1.193 70 P CA 0.151 63.261 63.100 0.017 0.000 0.763 70 P CB 1.458 33.167 31.700 0.014 0.000 0.810 71 V N 3.811 123.736 119.914 0.019 0.000 2.469 71 V HA -0.305 3.815 4.120 0.000 0.000 0.251 71 V C 2.515 178.620 176.094 0.019 0.000 1.064 71 V CA 2.657 64.969 62.300 0.020 0.000 1.066 71 V CB -1.350 30.483 31.823 0.017 0.000 0.667 71 V HN 0.686 nan 8.190 nan 0.000 0.461 72 A N 0.223 123.053 122.820 0.016 0.000 2.084 72 A HA -0.231 4.089 4.320 0.000 0.000 0.221 72 A C 2.381 179.976 177.584 0.018 0.000 1.161 72 A CA 2.167 54.213 52.037 0.015 0.000 0.653 72 A CB -0.598 18.409 19.000 0.012 0.000 0.802 72 A HN 0.728 nan 8.150 nan 0.000 0.457 73 S N -0.435 115.278 115.700 0.021 0.000 2.453 73 S HA -0.069 4.401 4.470 0.000 0.000 0.231 73 S C 1.600 176.215 174.600 0.026 0.000 1.005 73 S CA 0.992 59.207 58.200 0.025 0.000 0.949 73 S CB -0.673 62.545 63.200 0.030 0.000 0.774 73 S HN 0.280 nan 8.310 nan 0.000 0.510 74 V N 2.801 122.730 119.914 0.026 0.000 2.380 74 V HA -0.224 3.896 4.120 0.000 0.000 0.251 74 V C 1.441 177.547 176.094 0.021 0.000 1.063 74 V CA 2.220 64.535 62.300 0.025 0.000 1.055 74 V CB -0.809 31.028 31.823 0.023 0.000 0.657 74 V HN 0.471 nan 8.190 nan 0.000 0.455 75 D N -1.119 119.292 120.400 0.018 0.000 2.340 75 D HA 0.040 4.680 4.640 0.000 0.000 0.217 75 D C 1.615 177.925 176.300 0.016 0.000 1.081 75 D CA 0.153 54.163 54.000 0.016 0.000 0.842 75 D CB 0.113 40.921 40.800 0.013 0.000 0.934 75 D HN 0.296 nan 8.370 nan 0.000 0.511 76 K N 0.146 120.557 120.400 0.019 0.000 2.358 76 K HA 0.191 4.511 4.320 0.000 0.000 0.197 76 K C 0.393 177.006 176.600 0.022 0.000 1.025 76 K CA -0.155 56.143 56.287 0.019 0.000 1.104 76 K CB 0.954 33.465 32.500 0.019 0.000 0.855 76 K HN 0.208 nan 8.250 nan 0.000 0.531 77 L N 1.798 123.035 121.223 0.024 0.000 2.467 77 L HA 0.061 4.401 4.340 0.000 0.000 0.270 77 L C 0.900 177.784 176.870 0.022 0.000 1.205 77 L CA -0.066 54.789 54.840 0.026 0.000 0.828 77 L CB 0.280 42.356 42.059 0.027 0.000 1.101 77 L HN -0.030 nan 8.230 nan 0.000 0.479 78 R N 1.368 121.882 120.500 0.023 0.000 2.774 78 R HA 0.103 4.443 4.340 0.000 0.000 0.269 78 R C -0.087 176.222 176.300 0.016 0.000 1.068 78 R CA -0.460 55.652 56.100 0.019 0.000 1.180 78 R CB 0.343 30.655 30.300 0.021 0.000 1.077 78 R HN 0.484 nan 8.270 nan 0.000 0.513 79 K N 0.889 121.297 120.400 0.013 0.000 2.319 79 K HA -0.027 4.293 4.320 0.000 0.000 0.265 79 K C -0.497 176.108 176.600 0.008 0.000 1.000 79 K CA 0.176 56.469 56.287 0.010 0.000 0.943 79 K CB 0.460 32.965 32.500 0.008 0.000 0.950 79 K HN 0.728 nan 8.250 nan 0.000 0.485 80 D N -0.341 120.062 120.400 0.006 0.000 2.814 80 D HA -0.260 4.380 4.640 0.000 0.000 0.225 80 D C -0.752 175.551 176.300 0.005 0.000 1.170 80 D CA 1.168 55.170 54.000 0.004 0.000 0.638 80 D CB -0.729 40.072 40.800 0.000 0.000 1.050 80 D HN 0.526 nan 8.370 nan 0.000 0.418 81 Q N -0.073 119.733 119.800 0.010 0.000 2.297 81 Q HA 0.449 4.789 4.340 0.000 0.000 0.268 81 Q C 0.620 176.630 176.000 0.017 0.000 1.045 81 Q CA -0.345 55.466 55.803 0.014 0.000 0.861 81 Q CB 1.717 30.468 28.738 0.021 0.000 1.344 81 Q HN 0.386 nan 8.270 nan 0.000 0.452 82 D N -0.316 120.096 120.400 0.020 0.000 2.520 82 D HA 0.039 4.679 4.640 0.000 0.000 0.223 82 D C -0.260 176.067 176.300 0.045 0.000 1.186 82 D CA -0.252 53.763 54.000 0.025 0.000 0.821 82 D CB 0.162 40.969 40.800 0.012 0.000 1.072 82 D HN 0.223 nan 8.370 nan 0.000 0.518 83 L N 1.620 122.878 121.223 0.059 0.000 2.312 83 L HA 0.417 4.757 4.340 0.000 0.000 0.287 83 L C 0.778 177.704 176.870 0.094 0.000 1.091 83 L CA -0.223 54.674 54.840 0.096 0.000 0.846 83 L CB 0.329 42.462 42.059 0.123 0.000 1.219 83 L HN -0.031 nan 8.230 nan 0.000 0.439 84 I N 4.280 124.906 120.570 0.093 0.000 2.333 84 I HA 0.009 4.179 4.170 0.000 0.000 0.246 84 I C 0.349 176.523 176.117 0.095 0.000 1.106 84 I CA 0.752 62.101 61.300 0.082 0.000 1.411 84 I CB 0.134 38.177 38.000 0.072 0.000 1.082 84 I HN 0.495 nan 8.210 nan 0.000 0.420 85 L N -0.223 121.069 121.223 0.115 0.000 2.565 85 L HA 0.670 5.010 4.340 0.000 0.000 0.261 85 L C -0.993 175.935 176.870 0.097 0.000 0.932 85 L CA -0.494 54.411 54.840 0.108 0.000 0.878 85 L CB 1.883 44.007 42.059 0.108 0.000 1.333 85 L HN -0.019 nan 8.230 nan 0.000 0.409 86 G N 0.116 108.964 108.800 0.080 0.000 2.612 86 G HA2 0.469 4.429 3.960 0.000 0.000 0.298 86 G HA3 0.469 4.429 3.960 0.000 0.000 0.298 86 G C 0.152 174.964 174.900 -0.146 0.000 1.336 86 G CA 0.212 45.228 45.100 -0.140 0.000 0.953 86 G HN 0.639 nan 8.290 nan 0.000 0.482 87 T N -1.401 112.843 114.554 -0.515 0.000 3.069 87 T HA 0.447 4.797 4.350 0.000 0.000 0.252 87 T C 0.457 175.157 174.700 0.001 0.000 1.053 87 T CA 0.086 62.062 62.100 -0.205 0.000 0.964 87 T CB -0.337 68.302 68.868 -0.382 0.000 1.005 87 T HN 0.223 nan 8.240 nan 0.000 0.532 88 L N 1.425 122.609 121.223 -0.064 0.000 2.409 88 L HA 0.586 4.926 4.340 0.000 0.000 0.262 88 L C -2.661 173.911 176.870 -0.497 0.000 0.992 88 L CA -2.866 51.898 54.840 -0.128 0.000 0.817 88 L CB 2.518 44.567 42.059 -0.017 0.000 1.350 88 L HN -0.172 nan 8.230 nan 0.000 0.411 89 P HA 0.090 nan 4.420 nan 0.000 0.271 89 P C 0.294 177.428 177.300 -0.277 0.000 1.218 89 P CA -0.210 62.445 63.100 -0.742 0.000 0.780 89 P CB 1.132 32.490 31.700 -0.571 0.000 0.901 90 A N 4.209 126.915 122.820 -0.189 0.000 1.894 90 A HA -0.286 4.034 4.320 0.000 0.000 0.220 90 A C 1.616 179.132 177.584 -0.114 0.000 1.237 90 A CA 2.598 54.564 52.037 -0.118 0.000 0.660 90 A CB -1.644 17.303 19.000 -0.089 0.000 0.835 90 A HN 0.758 nan 8.150 nan 0.000 0.461 91 N N -0.044 118.594 118.700 -0.103 0.000 2.434 91 N HA 0.058 4.798 4.740 0.000 0.000 0.196 91 N C 0.221 175.683 175.510 -0.079 0.000 1.183 91 N CA 0.756 53.757 53.050 -0.082 0.000 0.849 91 N CB -0.637 37.812 38.487 -0.064 0.000 0.992 91 N HN 0.264 nan 8.380 nan 0.000 0.460 92 S N 0.735 116.380 115.700 -0.092 0.000 2.568 92 S HA -0.062 4.408 4.470 0.000 0.000 0.282 92 S C 0.045 174.607 174.600 -0.063 0.000 1.338 92 S CA -0.449 57.705 58.200 -0.077 0.000 1.045 92 S CB 0.407 63.557 63.200 -0.082 0.000 0.873 92 S HN 0.480 nan 8.310 nan 0.000 0.516 93 E N 2.120 122.288 120.200 -0.052 0.000 2.417 93 E HA -0.055 4.295 4.350 0.000 0.000 0.261 93 E C -0.205 176.366 176.600 -0.048 0.000 1.000 93 E CA 0.005 56.377 56.400 -0.046 0.000 0.919 93 E CB 0.137 29.816 29.700 -0.036 0.000 0.955 93 E HN 0.651 nan 8.360 nan 0.000 0.455 94 D N 2.430 122.800 120.400 -0.051 0.000 2.955 94 D HA -0.318 4.322 4.640 0.000 0.000 0.226 94 D C 0.926 177.191 176.300 -0.058 0.000 1.178 94 D CA 0.841 54.809 54.000 -0.053 0.000 0.808 94 D CB -1.425 39.350 40.800 -0.043 0.000 1.099 94 D HN 0.571 nan 8.370 nan 0.000 0.421 95 A N 0.524 123.307 122.820 -0.060 0.000 1.915 95 A HA -0.123 4.197 4.320 0.000 0.000 0.220 95 A C 2.526 180.127 177.584 0.029 0.000 1.198 95 A CA 2.715 54.748 52.037 -0.006 0.000 0.647 95 A CB -0.974 18.009 19.000 -0.028 0.000 0.825 95 A HN 0.482 nan 8.150 nan 0.000 0.456 96 G N -1.366 107.337 108.800 -0.160 0.000 2.443 96 G HA2 0.105 4.065 3.960 0.000 0.000 0.219 96 G HA3 0.105 4.065 3.960 0.000 0.000 0.219 96 G C 1.483 176.376 174.900 -0.012 0.000 1.131 96 G CA 1.217 46.197 45.100 -0.200 0.000 0.775 96 G HN 0.906 nan 8.290 nan 0.000 0.547 97 A N -0.013 122.791 122.820 -0.028 0.000 2.132 97 A HA 0.293 4.613 4.320 0.000 0.000 0.213 97 A C 2.362 179.875 177.584 -0.118 0.000 1.154 97 A CA 0.762 52.786 52.037 -0.022 0.000 0.753 97 A CB 0.007 18.996 19.000 -0.017 0.000 0.826 97 A HN 0.355 nan 8.150 nan 0.000 0.469 98 R N -0.787 119.616 120.500 -0.160 0.000 2.140 98 R HA 0.203 4.543 4.340 0.000 0.000 0.200 98 R C 1.469 177.586 176.300 -0.306 0.000 1.069 98 R CA 0.448 56.284 56.100 -0.440 0.000 1.088 98 R CB -0.240 29.880 30.300 -0.300 0.000 1.012 98 R HN 0.372 nan 8.270 nan 0.000 0.500 99 G N 1.261 110.038 108.800 -0.038 0.000 2.588 99 G HA2 0.348 4.308 3.960 0.000 0.000 0.278 99 G HA3 0.348 4.308 3.960 0.000 0.000 0.278 99 G C -0.976 173.715 174.900 -0.347 0.000 1.307 99 G CA -0.562 44.383 45.100 -0.259 0.000 1.016 99 G HN 0.063 nan 8.290 nan 0.000 0.503 100 L N -0.712 120.073 121.223 -0.730 0.000 2.322 100 L HA 0.758 5.098 4.340 0.000 0.000 0.281 100 L C -1.508 174.860 176.870 -0.837 0.000 1.014 100 L CA -0.803 53.689 54.840 -0.579 0.000 0.815 100 L CB 1.066 42.739 42.059 -0.644 0.000 1.247 100 L HN 0.346 nan 8.230 nan 0.000 0.421 101 F N 4.010 123.909 119.950 -0.085 0.000 2.557 101 F HA 0.464 4.991 4.527 -0.000 0.000 0.316 101 F C -0.500 175.293 175.800 -0.010 0.000 1.141 101 F CA -0.789 57.187 58.000 -0.039 0.000 0.922 101 F CB 2.137 41.116 39.000 -0.035 0.000 1.194 101 F HN 0.001 nan 8.300 nan 0.000 0.443 102 V N 4.356 124.366 119.914 0.160 0.000 2.328 102 V HA 0.553 4.673 4.120 0.000 0.000 0.278 102 V C -0.197 175.972 176.094 0.126 0.000 1.021 102 V CA -0.749 61.625 62.300 0.123 0.000 0.838 102 V CB 1.038 32.921 31.823 0.099 0.000 0.999 102 V HN 0.677 nan 8.190 nan 0.000 0.447 103 R N 3.272 123.832 120.500 0.100 0.000 2.599 103 R HA 0.866 5.206 4.340 0.000 0.000 0.295 103 R C -0.658 175.672 176.300 0.049 0.000 0.963 103 R CA -0.591 55.552 56.100 0.072 0.000 0.883 103 R CB 2.511 32.841 30.300 0.050 0.000 1.171 103 R HN 0.734 nan 8.270 nan 0.000 0.450 104 A N 2.477 125.321 122.820 0.041 0.000 2.356 104 A HA 0.595 4.915 4.320 0.000 0.000 0.310 104 A C -0.801 176.796 177.584 0.022 0.000 1.075 104 A CA -0.626 51.430 52.037 0.031 0.000 0.746 104 A CB 1.002 20.022 19.000 0.032 0.000 1.221 104 A HN 0.961 nan 8.150 nan 0.000 0.443 105 N N 0.637 119.347 118.700 0.016 0.000 3.682 105 N HA 0.294 5.034 4.740 0.000 0.000 0.323 105 N C -0.171 175.344 175.510 0.009 0.000 1.402 105 N CA 0.086 53.143 53.050 0.011 0.000 0.619 105 N CB -0.021 38.469 38.487 0.005 0.000 3.366 105 N HN 0.228 nan 8.380 nan 0.000 0.520 106 D N -0.568 119.835 120.400 0.005 0.000 2.137 106 D HA 0.011 4.651 4.640 0.000 0.000 0.202 106 D C 0.099 176.402 176.300 0.005 0.000 0.970 106 D CA 1.276 55.279 54.000 0.005 0.000 0.837 106 D CB -0.394 40.407 40.800 0.002 0.000 0.981 106 D HN 0.583 nan 8.370 nan 0.000 0.475 107 D N -0.169 120.234 120.400 0.005 0.000 2.363 107 D HA 0.335 4.975 4.640 0.000 0.000 0.226 107 D C 1.188 177.494 176.300 0.009 0.000 1.020 107 D CA 0.706 54.709 54.000 0.006 0.000 0.892 107 D CB 0.330 41.132 40.800 0.004 0.000 0.900 107 D HN 0.311 nan 8.370 nan 0.000 0.531 108 G N 0.096 108.902 108.800 0.011 0.000 2.445 108 G HA2 -0.206 3.754 3.960 0.000 0.000 0.212 108 G HA3 -0.206 3.754 3.960 0.000 0.000 0.212 108 G C -1.154 173.758 174.900 0.019 0.000 1.217 108 G CA -0.731 44.378 45.100 0.015 0.000 1.002 108 G HN 0.205 nan 8.290 nan 0.000 0.574 109 L N 0.782 122.019 121.223 0.023 0.000 2.309 109 L HA 0.728 5.068 4.340 0.000 0.000 0.282 109 L C -0.430 176.459 176.870 0.032 0.000 1.036 109 L CA -0.652 54.206 54.840 0.030 0.000 0.806 109 L CB 1.578 43.657 42.059 0.033 0.000 1.220 109 L HN 0.727 nan 8.230 nan 0.000 0.429 110 Q N 4.934 124.758 119.800 0.038 0.000 2.323 110 Q HA 0.581 4.921 4.340 0.000 0.000 0.271 110 Q C -1.316 174.720 176.000 0.060 0.000 1.048 110 Q CA -0.124 55.704 55.803 0.042 0.000 0.792 110 Q CB 2.999 31.756 28.738 0.032 0.000 1.280 110 Q HN 0.475 nan 8.270 nan 0.000 0.441 111 I N 1.997 122.604 120.570 0.061 0.000 2.389 111 I HA 0.506 4.676 4.170 0.000 0.000 0.288 111 I C -0.356 175.805 176.117 0.074 0.000 0.999 111 I CA -0.756 60.589 61.300 0.075 0.000 1.129 111 I CB 1.779 39.819 38.000 0.068 0.000 1.288 111 I HN 0.621 nan 8.210 nan 0.000 0.444 112 T N 1.261 115.876 114.554 0.101 0.000 2.885 112 T HA 0.606 4.956 4.350 0.000 0.000 0.285 112 T C -0.448 174.304 174.700 0.088 0.000 1.019 112 T CA -0.825 61.335 62.100 0.099 0.000 1.010 112 T CB 2.023 70.961 68.868 0.116 0.000 1.022 112 T HN 0.407 nan 8.240 nan 0.000 0.466 113 S N 0.569 116.312 115.700 0.071 0.000 2.594 113 S HA 0.402 4.872 4.470 0.000 0.000 0.296 113 S C -0.242 174.439 174.600 0.134 0.000 1.124 113 S CA -0.412 57.818 58.200 0.050 0.000 1.011 113 S CB 0.037 63.252 63.200 0.025 0.000 1.016 113 S HN 1.097 nan 8.310 nan 0.000 0.485 114 H N 2.988 122.062 119.070 0.007 0.000 2.690 114 H HA -0.255 4.301 4.556 0.000 0.000 0.309 114 H C 1.227 176.573 175.328 0.030 0.000 1.138 114 H CA 1.812 57.870 56.048 0.018 0.000 1.142 114 H CB -0.977 28.785 29.762 0.001 0.000 1.410 114 H HN 1.357 nan 8.280 nan 0.000 0.409 115 G N -0.487 108.390 108.800 0.129 0.000 2.225 115 G HA2 -0.348 3.612 3.960 0.000 0.000 0.254 115 G HA3 -0.348 3.612 3.960 0.000 0.000 0.254 115 G C 0.088 175.035 174.900 0.078 0.000 0.988 115 G CA 0.470 45.625 45.100 0.092 0.000 0.625 115 G HN 0.639 nan 8.290 nan 0.000 0.527 116 E N 0.331 120.583 120.200 0.087 0.000 2.227 116 E HA 0.625 4.975 4.350 0.000 0.000 0.282 116 E C 0.222 176.855 176.600 0.054 0.000 1.015 116 E CA -0.956 55.479 56.400 0.059 0.000 0.823 116 E CB 0.912 30.641 29.700 0.049 0.000 1.081 116 E HN 0.421 nan 8.360 nan 0.000 0.396 117 L N 5.426 126.674 121.223 0.042 0.000 2.410 117 L HA 0.097 4.437 4.340 0.000 0.000 0.273 117 L C 0.141 177.034 176.870 0.039 0.000 1.144 117 L CA 0.450 55.314 54.840 0.040 0.000 0.863 117 L CB 0.871 42.948 42.059 0.030 0.000 1.140 117 L HN 0.655 nan 8.230 nan 0.000 0.463 118 V N 5.032 124.972 119.914 0.043 0.000 2.690 118 V HA 0.244 4.364 4.120 0.000 0.000 0.240 118 V C 0.121 176.238 176.094 0.039 0.000 1.078 118 V CA 0.305 62.630 62.300 0.042 0.000 1.102 118 V CB 0.213 32.066 31.823 0.049 0.000 0.800 118 V HN 0.659 nan 8.190 nan 0.000 0.479 119 L N 0.195 121.443 121.223 0.040 0.000 2.445 119 L HA 0.695 5.035 4.340 0.000 0.000 0.262 119 L C -2.074 174.816 176.870 0.033 0.000 0.974 119 L CA -0.146 54.715 54.840 0.036 0.000 0.822 119 L CB 2.323 44.406 42.059 0.039 0.000 1.339 119 L HN 0.125 nan 8.230 nan 0.000 0.409 120 D N 3.453 123.870 120.400 0.027 0.000 2.402 120 D HA 0.517 5.157 4.640 0.000 0.000 0.252 120 D C -1.634 174.679 176.300 0.021 0.000 1.294 120 D CA -0.070 53.944 54.000 0.024 0.000 0.948 120 D CB 0.918 41.730 40.800 0.020 0.000 1.202 120 D HN 0.475 nan 8.370 nan 0.000 0.561 121 L N 2.573 123.809 121.223 0.021 0.000 2.305 121 L HA 0.518 4.858 4.340 0.000 0.000 0.284 121 L C 0.844 177.723 176.870 0.016 0.000 1.013 121 L CA -1.027 53.823 54.840 0.018 0.000 0.819 121 L CB 1.529 43.599 42.059 0.019 0.000 1.227 121 L HN 0.327 nan 8.230 nan 0.000 0.417 122 S N 1.618 117.326 115.700 0.013 0.000 2.580 122 S HA 0.103 4.573 4.470 0.000 0.000 0.261 122 S C 1.188 175.795 174.600 0.011 0.000 1.366 122 S CA -0.532 57.674 58.200 0.011 0.000 0.996 122 S CB 0.878 64.083 63.200 0.009 0.000 0.902 122 S HN 0.552 nan 8.310 nan 0.000 0.566 123 K N 0.903 121.309 120.400 0.010 0.000 2.044 123 K HA -0.119 4.201 4.320 0.000 0.000 0.210 123 K C 2.359 178.964 176.600 0.009 0.000 1.049 123 K CA 1.259 57.551 56.287 0.009 0.000 0.927 123 K CB -0.694 31.810 32.500 0.008 0.000 0.713 123 K HN 0.592 nan 8.250 nan 0.000 0.443 124 R N 1.258 121.763 120.500 0.008 0.000 2.133 124 R HA -0.200 4.140 4.340 0.000 0.000 0.245 124 R C 2.118 178.423 176.300 0.009 0.000 1.137 124 R CA 1.966 58.071 56.100 0.008 0.000 0.947 124 R CB -0.412 29.892 30.300 0.007 0.000 0.865 124 R HN 0.345 nan 8.270 nan 0.000 0.437 125 E N 0.057 120.263 120.200 0.010 0.000 2.077 125 E HA -0.130 4.220 4.350 0.000 0.000 0.193 125 E C 2.183 178.790 176.600 0.012 0.000 0.989 125 E CA 1.076 57.483 56.400 0.011 0.000 0.800 125 E CB -0.076 29.631 29.700 0.012 0.000 0.746 125 E HN 0.263 nan 8.360 nan 0.000 0.452 126 L N -0.070 121.160 121.223 0.012 0.000 1.976 126 L HA -0.173 4.167 4.340 0.000 0.000 0.209 126 L C 2.427 179.304 176.870 0.012 0.000 1.071 126 L CA 1.230 56.078 54.840 0.013 0.000 0.746 126 L CB -0.495 41.573 42.059 0.014 0.000 0.890 126 L HN 0.216 nan 8.230 nan 0.000 0.432 127 A N -1.171 121.655 122.820 0.010 0.000 2.186 127 A HA -0.238 4.082 4.320 0.000 0.000 0.219 127 A C 2.065 179.654 177.584 0.008 0.000 1.159 127 A CA 1.371 53.413 52.037 0.009 0.000 0.680 127 A CB -0.393 18.612 19.000 0.008 0.000 0.787 127 A HN 0.567 nan 8.150 nan 0.000 0.467 128 Q N -0.863 118.942 119.800 0.009 0.000 2.331 128 Q HA 0.170 4.510 4.340 0.000 0.000 0.203 128 Q C -0.120 175.885 176.000 0.008 0.000 0.944 128 Q CA -0.062 55.746 55.803 0.008 0.000 0.892 128 Q CB -0.037 28.705 28.738 0.008 0.000 0.983 128 Q HN 0.612 nan 8.270 nan 0.000 0.482 129 L N 3.718 124.947 121.223 0.010 0.000 2.462 129 L HA 0.107 4.447 4.340 0.000 0.000 0.272 129 L C -1.873 175.002 176.870 0.009 0.000 1.166 129 L CA -1.597 53.249 54.840 0.010 0.000 0.880 129 L CB -0.171 41.895 42.059 0.012 0.000 1.142 129 L HN -0.001 nan 8.230 nan 0.000 0.473 130 P HA -0.098 nan 4.420 nan 0.000 0.264 130 P C 0.387 177.692 177.300 0.008 0.000 1.179 130 P CA 0.053 63.157 63.100 0.007 0.000 0.763 130 P CB 0.722 32.425 31.700 0.006 0.000 0.806 131 A N 3.320 126.145 122.820 0.007 0.000 1.978 131 A HA -0.214 4.106 4.320 0.000 0.000 0.220 131 A C 1.462 179.050 177.584 0.008 0.000 1.170 131 A CA 2.049 54.090 52.037 0.008 0.000 0.636 131 A CB -0.968 18.036 19.000 0.007 0.000 0.810 131 A HN 0.659 nan 8.150 nan 0.000 0.448 132 D N -0.243 120.161 120.400 0.006 0.000 2.319 132 D HA 0.372 5.012 4.640 0.000 0.000 0.230 132 D C 0.543 176.847 176.300 0.006 0.000 1.094 132 D CA 0.379 54.382 54.000 0.006 0.000 0.856 132 D CB -0.659 40.143 40.800 0.004 0.000 0.915 132 D HN 0.385 nan 8.370 nan 0.000 0.517 133 A N 0.158 122.983 122.820 0.008 0.000 2.462 133 A HA 0.479 4.799 4.320 0.000 0.000 0.243 133 A C 0.352 177.943 177.584 0.011 0.000 1.076 133 A CA -0.068 51.975 52.037 0.010 0.000 0.773 133 A CB 0.192 19.199 19.000 0.011 0.000 1.010 133 A HN 0.214 nan 8.150 nan 0.000 0.493 134 T N 2.243 116.804 114.554 0.011 0.000 2.856 134 T HA 0.548 4.898 4.350 0.000 0.000 0.283 134 T C -0.141 174.569 174.700 0.018 0.000 1.008 134 T CA -0.175 61.933 62.100 0.013 0.000 0.997 134 T CB 1.043 69.916 68.868 0.008 0.000 0.992 134 T HN 0.429 nan 8.240 nan 0.000 0.454 135 I N 2.333 122.917 120.570 0.024 0.000 2.325 135 I HA 0.507 4.677 4.170 0.000 0.000 0.291 135 I C 0.509 176.646 176.117 0.032 0.000 1.019 135 I CA -0.662 60.657 61.300 0.031 0.000 1.302 135 I CB 0.883 38.907 38.000 0.040 0.000 1.401 135 I HN 0.684 nan 8.210 nan 0.000 0.485 136 A N 8.112 130.950 122.820 0.029 0.000 2.276 136 A HA 0.773 5.093 4.320 0.000 0.000 0.316 136 A C -0.477 177.135 177.584 0.048 0.000 1.229 136 A CA -0.407 51.647 52.037 0.028 0.000 0.851 136 A CB 0.318 19.326 19.000 0.014 0.000 1.165 136 A HN 0.683 nan 8.150 nan 0.000 0.513 137 I N 1.704 122.314 120.570 0.067 0.000 2.441 137 I HA 0.495 4.665 4.170 0.000 0.000 0.295 137 I C 0.307 176.488 176.117 0.107 0.000 0.994 137 I CA -0.240 61.129 61.300 0.115 0.000 1.144 137 I CB 2.201 40.325 38.000 0.207 0.000 1.314 137 I HN 0.543 nan 8.210 nan 0.000 0.445 138 S N 4.738 120.506 115.700 0.115 0.000 2.677 138 S HA 0.821 5.291 4.470 0.000 0.000 0.283 138 S C -1.058 173.625 174.600 0.138 0.000 1.159 138 S CA -0.435 57.831 58.200 0.109 0.000 1.001 138 S CB 1.236 64.471 63.200 0.057 0.000 1.032 138 S HN 0.700 nan 8.310 nan 0.000 0.487 139 A N 3.764 126.701 122.820 0.196 0.000 2.304 139 A HA 0.833 5.153 4.320 0.000 0.000 0.314 139 A C -0.098 177.566 177.584 0.133 0.000 1.187 139 A CA -0.520 51.614 52.037 0.163 0.000 0.810 139 A CB 1.614 20.726 19.000 0.186 0.000 1.183 139 A HN 0.693 nan 8.150 nan 0.000 0.487 140 T N 0.321 114.927 114.554 0.086 0.000 2.868 140 T HA 0.289 4.639 4.350 0.000 0.000 0.306 140 T C 0.984 175.711 174.700 0.045 0.000 1.224 140 T CA -0.007 62.132 62.100 0.065 0.000 1.012 140 T CB 1.756 70.655 68.868 0.052 0.000 1.221 140 T HN 0.829 nan 8.240 nan 0.000 0.499 141 E N 0.728 120.949 120.200 0.036 0.000 2.160 141 E HA -0.182 4.168 4.350 0.000 0.000 0.195 141 E C 0.576 177.184 176.600 0.013 0.000 0.991 141 E CA 2.407 58.819 56.400 0.021 0.000 0.810 141 E CB 0.106 29.817 29.700 0.018 0.000 0.742 141 E HN 0.637 nan 8.360 nan 0.000 0.466 142 D N -0.017 120.393 120.400 0.017 0.000 2.216 142 D HA 0.008 4.648 4.640 0.000 0.000 0.208 142 D C 0.247 176.556 176.300 0.014 0.000 0.960 142 D CA 1.069 55.076 54.000 0.013 0.000 0.861 142 D CB 0.193 41.001 40.800 0.013 0.000 0.985 142 D HN 0.433 nan 8.370 nan 0.000 0.493 143 E N -1.427 118.785 120.200 0.021 0.000 2.401 143 E HA 0.452 4.802 4.350 0.000 0.000 0.280 143 E C -1.462 175.160 176.600 0.036 0.000 1.039 143 E CA -0.962 55.453 56.400 0.024 0.000 0.814 143 E CB 1.223 30.936 29.700 0.021 0.000 1.275 143 E HN -0.253 nan 8.360 nan 0.000 0.448 144 T N 1.644 116.221 114.554 0.038 0.000 2.792 144 T HA 0.574 4.924 4.350 0.000 0.000 0.280 144 T C -0.711 174.018 174.700 0.048 0.000 0.990 144 T CA -0.551 61.581 62.100 0.053 0.000 0.960 144 T CB 1.359 70.261 68.868 0.055 0.000 0.939 144 T HN 0.585 nan 8.240 nan 0.000 0.439 145 T N -0.119 114.468 114.554 0.055 0.000 2.887 145 T HA 0.887 5.237 4.350 0.000 0.000 0.288 145 T C -0.803 173.931 174.700 0.056 0.000 1.021 145 T CA -1.041 61.087 62.100 0.046 0.000 1.000 145 T CB 1.968 70.859 68.868 0.037 0.000 1.034 145 T HN 0.775 nan 8.240 nan 0.000 0.467 146 A N 0.783 123.632 122.820 0.048 0.000 2.520 146 A HA 1.027 5.347 4.320 0.000 0.000 0.298 146 A C -0.075 177.533 177.584 0.038 0.000 1.051 146 A CA -0.316 51.751 52.037 0.051 0.000 0.690 146 A CB 1.536 20.571 19.000 0.058 0.000 1.281 146 A HN 1.828 nan 8.150 nan 0.000 0.402 147 G N 0.163 108.984 108.800 0.035 0.000 2.441 147 G HA2 0.499 4.459 3.960 0.000 0.000 0.294 147 G HA3 0.499 4.459 3.960 0.000 0.000 0.294 147 G C -1.490 173.425 174.900 0.025 0.000 1.393 147 G CA -0.738 44.379 45.100 0.028 0.000 0.796 147 G HN 0.613 nan 8.290 nan 0.000 0.494 148 I N 1.278 121.860 120.570 0.020 0.000 2.452 148 I HA 0.181 4.351 4.170 0.000 0.000 0.287 148 I C 0.896 177.021 176.117 0.013 0.000 1.079 148 I CA -0.192 61.118 61.300 0.017 0.000 1.387 148 I CB 0.935 38.944 38.000 0.014 0.000 1.404 148 I HN 0.589 nan 8.210 nan 0.000 0.522 149 E N 4.898 125.105 120.200 0.012 0.000 2.341 149 E HA 0.337 4.687 4.350 0.000 0.000 0.256 149 E C 0.561 177.164 176.600 0.006 0.000 1.125 149 E CA 0.250 56.654 56.400 0.007 0.000 0.939 149 E CB 0.299 30.002 29.700 0.004 0.000 0.991 149 E HN 0.925 nan 8.360 nan 0.000 0.458 150 G N 4.153 112.956 108.800 0.005 0.000 2.520 150 G HA2 -0.132 3.828 3.960 0.000 0.000 0.067 150 G HA3 -0.132 3.828 3.960 0.000 0.000 0.067 150 G C -0.916 173.987 174.900 0.005 0.000 0.977 150 G CA -0.116 44.987 45.100 0.005 0.000 1.152 150 G HN 0.604 nan 8.290 nan 0.000 0.479 151 D N 0.324 120.728 120.400 0.006 0.000 2.432 151 D HA 0.423 5.063 4.640 0.000 0.000 0.258 151 D C -0.261 176.043 176.300 0.008 0.000 1.146 151 D CA -0.127 53.876 54.000 0.006 0.000 1.015 151 D CB 1.360 42.163 40.800 0.006 0.000 1.107 151 D HN 0.240 nan 8.370 nan 0.000 0.529 152 D N -0.834 119.571 120.400 0.007 0.000 2.367 152 D HA -0.083 4.557 4.640 0.000 0.000 0.207 152 D C 1.675 177.981 176.300 0.009 0.000 1.034 152 D CA 0.447 54.452 54.000 0.008 0.000 0.861 152 D CB 0.176 40.981 40.800 0.007 0.000 0.943 152 D HN 0.488 nan 8.370 nan 0.000 0.515 153 S N 0.004 115.709 115.700 0.008 0.000 2.500 153 S HA -0.119 4.351 4.470 0.000 0.000 0.239 153 S C 1.808 176.414 174.600 0.010 0.000 0.989 153 S CA 1.235 59.441 58.200 0.009 0.000 0.951 153 S CB -0.034 63.171 63.200 0.008 0.000 0.759 153 S HN 0.076 nan 8.310 nan 0.000 0.523 154 T N 1.403 115.964 114.554 0.011 0.000 3.015 154 T HA 0.139 4.489 4.350 0.000 0.000 0.250 154 T C 0.903 175.612 174.700 0.016 0.000 1.057 154 T CA 0.800 62.908 62.100 0.013 0.000 1.066 154 T CB -0.420 68.456 68.868 0.013 0.000 0.959 154 T HN 0.719 nan 8.240 nan 0.000 0.488 155 T N 0.902 115.466 114.554 0.016 0.000 2.898 155 T HA 0.392 4.742 4.350 0.000 0.000 0.301 155 T C -0.430 174.282 174.700 0.020 0.000 1.049 155 T CA -0.362 61.749 62.100 0.019 0.000 1.095 155 T CB 1.141 70.020 68.868 0.018 0.000 0.976 155 T HN 0.198 nan 8.240 nan 0.000 0.539 156 E N 1.145 121.359 120.200 0.024 0.000 2.244 156 E HA 0.441 4.791 4.350 0.000 0.000 0.260 156 E C -1.217 175.399 176.600 0.026 0.000 0.884 156 E CA -0.499 55.916 56.400 0.024 0.000 0.777 156 E CB 1.719 31.435 29.700 0.026 0.000 1.197 156 E HN 0.763 nan 8.360 nan 0.000 0.416 157 T N 2.574 117.141 114.554 0.023 0.000 2.779 157 T HA 0.364 4.714 4.350 0.000 0.000 0.280 157 T C -0.910 173.803 174.700 0.022 0.000 0.987 157 T CA -0.618 61.496 62.100 0.023 0.000 0.966 157 T CB 1.181 70.061 68.868 0.020 0.000 0.933 157 T HN 0.309 nan 8.240 nan 0.000 0.442 158 V N 3.997 123.925 119.914 0.024 0.000 2.383 158 V HA 0.417 4.537 4.120 0.000 0.000 0.275 158 V C 0.188 176.291 176.094 0.016 0.000 1.036 158 V CA -0.543 61.769 62.300 0.020 0.000 0.889 158 V CB 0.629 32.465 31.823 0.022 0.000 0.985 158 V HN 0.922 nan 8.190 nan 0.000 0.459 159 E N 7.754 127.961 120.200 0.012 0.000 2.201 159 E HA 0.455 4.805 4.350 0.000 0.000 0.272 159 E C -0.043 176.560 176.600 0.005 0.000 1.228 159 E CA -0.308 56.098 56.400 0.009 0.000 1.305 159 E CB 0.347 30.052 29.700 0.008 0.000 1.381 159 E HN 0.689 nan 8.360 nan 0.000 0.475 160 R N 1.558 122.060 120.500 0.003 0.000 3.321 160 R HA 0.012 4.352 4.340 0.000 0.000 0.271 160 R C -2.096 174.198 176.300 -0.010 0.000 0.994 160 R CA -0.699 55.398 56.100 -0.005 0.000 0.920 160 R CB 1.151 31.446 30.300 -0.009 0.000 1.271 160 R HN 0.241 nan 8.270 nan 0.000 0.531 161 D N 2.140 122.526 120.400 -0.023 0.000 2.336 161 D HA 0.246 4.886 4.640 0.000 0.000 0.249 161 D C -0.440 175.818 176.300 -0.070 0.000 1.213 161 D CA 0.294 54.275 54.000 -0.032 0.000 0.870 161 D CB 1.288 42.068 40.800 -0.035 0.000 1.076 161 D HN 0.228 nan 8.370 nan 0.000 0.483 162 V N 5.123 125.010 119.914 -0.046 0.000 3.172 162 V HA 0.179 4.299 4.120 0.000 0.000 0.343 162 V C 0.528 176.632 176.094 0.017 0.000 1.429 162 V CA -0.394 61.871 62.300 -0.059 0.000 1.149 162 V CB -0.443 31.376 31.823 -0.007 0.000 1.106 162 V HN 0.525 nan 8.190 nan 0.000 0.526 163 R N 3.112 123.626 120.500 0.023 0.000 2.566 163 R HA 0.061 4.401 4.340 0.000 0.000 0.273 163 R C -2.156 174.239 176.300 0.158 0.000 0.981 163 R CA -0.256 55.889 56.100 0.074 0.000 1.091 163 R CB 0.230 30.574 30.300 0.074 0.000 0.924 163 R HN 0.354 nan 8.270 nan 0.000 0.411 164 P HA 0.095 nan 4.420 nan 0.000 0.276 164 P C -0.322 176.980 177.300 0.004 0.000 1.252 164 P CA -0.327 62.776 63.100 0.006 0.000 0.802 164 P CB 0.700 32.257 31.700 -0.237 0.000 1.035 165 I N 2.031 122.546 120.570 -0.091 0.000 2.529 165 I HA 0.203 4.373 4.170 0.000 0.000 0.284 165 I C 1.068 177.064 176.117 -0.202 0.000 1.082 165 I CA -0.201 61.025 61.300 -0.123 0.000 1.406 165 I CB -0.074 37.834 38.000 -0.153 0.000 1.405 165 I HN 0.431 nan 8.210 nan 0.000 0.548 169 I N 1.132 121.340 120.570 -0.602 0.000 2.447 169 I HA 0.482 4.652 4.170 0.000 0.000 0.287 169 I C -1.371 174.356 176.117 -0.650 0.000 1.023 169 I CA -0.678 60.373 61.300 -0.415 0.000 1.083 169 I CB 1.034 38.948 38.000 -0.143 0.000 1.245 169 I HN 0.453 nan 8.210 nan 0.000 0.434 170 Y N 3.301 123.609 120.300 0.013 0.000 2.468 170 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 170 Y C 0.597 176.524 175.900 0.045 0.000 1.021 170 Y CA -0.794 57.324 58.100 0.031 0.000 1.079 170 Y CB 2.269 40.754 38.460 0.041 0.000 1.226 170 Y HN 0.501 nan 8.280 nan 0.000 0.460 171 T N 0.699 115.360 114.554 0.177 0.000 2.889 171 T HA 0.289 4.639 4.350 0.000 0.000 0.315 171 T C -0.555 174.207 174.700 0.104 0.000 1.291 171 T CA -0.613 61.560 62.100 0.121 0.000 1.028 171 T CB 1.292 70.204 68.868 0.074 0.000 1.235 171 T HN 0.702 nan 8.240 nan 0.000 0.491 172 E N 2.651 122.902 120.200 0.086 0.000 2.558 172 E HA 0.258 4.609 4.350 0.000 0.000 0.205 172 E C 0.167 176.796 176.600 0.048 0.000 1.006 172 E CA -0.135 56.303 56.400 0.064 0.000 0.961 172 E CB 0.237 29.971 29.700 0.057 0.000 1.044 172 E HN 0.577 nan 8.360 nan 0.000 0.465 173 L N 1.918 123.170 121.223 0.047 0.000 2.485 173 L HA 0.011 4.351 4.340 0.000 0.000 0.275 173 L C 1.104 177.992 176.870 0.030 0.000 1.207 173 L CA 0.178 55.040 54.840 0.037 0.000 0.855 173 L CB 0.376 42.456 42.059 0.035 0.000 1.114 173 L HN -0.153 nan 8.230 nan 0.000 0.485 174 E N 1.731 121.946 120.200 0.025 0.000 2.452 174 E HA -0.038 4.312 4.350 0.000 0.000 0.261 174 E C 0.910 177.521 176.600 0.019 0.000 0.987 174 E CA 0.074 56.486 56.400 0.020 0.000 0.926 174 E CB 0.848 30.558 29.700 0.017 0.000 0.934 174 E HN 0.618 nan 8.360 nan 0.000 0.452 175 S N 3.151 118.861 115.700 0.017 0.000 2.356 175 S HA -0.214 4.256 4.470 0.000 0.000 0.223 175 S C 1.435 176.042 174.600 0.012 0.000 1.032 175 S CA 1.559 59.768 58.200 0.015 0.000 1.005 175 S CB -0.227 62.982 63.200 0.015 0.000 0.867 175 S HN 0.608 nan 8.310 nan 0.000 0.449 176 N N 2.675 121.382 118.700 0.011 0.000 2.513 176 N HA -0.019 4.721 4.740 0.000 0.000 0.187 176 N C 0.987 176.503 175.510 0.009 0.000 1.056 176 N CA 1.076 54.132 53.050 0.009 0.000 0.907 176 N CB -0.510 37.983 38.487 0.009 0.000 0.954 176 N HN 0.417 nan 8.380 nan 0.000 0.445 177 A N -0.583 122.244 122.820 0.011 0.000 2.238 177 A HA 0.560 4.880 4.320 0.000 0.000 0.208 177 A C 2.200 179.790 177.584 0.010 0.000 1.177 177 A CA 0.520 52.564 52.037 0.011 0.000 0.804 177 A CB -0.571 18.438 19.000 0.014 0.000 0.823 177 A HN 0.421 nan 8.150 nan 0.000 0.482 178 A N 0.512 123.337 122.820 0.009 0.000 1.865 178 A HA 0.058 4.378 4.320 0.000 0.000 0.217 178 A C 2.496 180.084 177.584 0.005 0.000 1.191 178 A CA 2.141 54.182 52.037 0.007 0.000 0.623 178 A CB -1.074 17.930 19.000 0.006 0.000 0.826 178 A HN 1.038 nan 8.150 nan 0.000 0.444 179 A N 0.026 122.848 122.820 0.005 0.000 1.865 179 A HA -0.229 4.091 4.320 0.000 0.000 0.217 179 A C 1.829 179.415 177.584 0.003 0.000 1.191 179 A CA 1.875 53.913 52.037 0.003 0.000 0.623 179 A CB -0.820 18.182 19.000 0.003 0.000 0.826 179 A HN 0.544 nan 8.150 nan 0.000 0.444 180 D N -0.367 120.036 120.400 0.005 0.000 2.116 180 D HA -0.164 4.476 4.640 0.000 0.000 0.193 180 D C 1.792 178.095 176.300 0.005 0.000 0.998 180 D CA 1.421 55.424 54.000 0.005 0.000 0.836 180 D CB -0.272 40.532 40.800 0.006 0.000 0.951 180 D HN 0.269 nan 8.370 nan 0.000 0.449 181 L N 0.497 121.724 121.223 0.007 0.000 2.131 181 L HA -0.024 4.316 4.340 0.000 0.000 0.206 181 L C 2.540 179.413 176.870 0.005 0.000 1.087 181 L CA 0.808 55.653 54.840 0.008 0.000 0.767 181 L CB -0.787 41.279 42.059 0.012 0.000 0.917 181 L HN 0.031 nan 8.230 nan 0.000 0.441 182 L N -0.713 120.512 121.223 0.003 0.000 2.046 182 L HA -0.247 4.093 4.340 0.000 0.000 0.208 182 L C 2.283 179.152 176.870 -0.003 0.000 1.077 182 L CA 1.362 56.202 54.840 -0.001 0.000 0.747 182 L CB -0.492 41.566 42.059 -0.002 0.000 0.896 182 L HN 0.352 nan 8.230 nan 0.000 0.432 183 N N 0.126 118.825 118.700 -0.001 0.000 2.223 183 N HA -0.168 4.572 4.740 0.000 0.000 0.185 183 N C 1.621 177.130 175.510 -0.002 0.000 1.016 183 N CA 1.395 54.444 53.050 -0.002 0.000 0.863 183 N CB -0.015 38.472 38.487 -0.001 0.000 0.983 183 N HN 0.308 nan 8.380 nan 0.000 0.429 184 A N -1.239 121.581 122.820 0.000 0.000 2.119 184 A HA 0.346 4.666 4.320 0.000 0.000 0.216 184 A C 1.425 179.008 177.584 -0.001 0.000 1.152 184 A CA 0.994 53.032 52.037 0.001 0.000 0.708 184 A CB -0.430 18.573 19.000 0.005 0.000 0.805 184 A HN 0.496 nan 8.150 nan 0.000 0.460 185 G N -1.814 106.985 108.800 -0.003 0.000 2.145 185 G HA2 -0.066 3.894 3.960 0.000 0.000 0.145 185 G HA3 -0.066 3.894 3.960 0.000 0.000 0.145 185 G C -0.094 174.801 174.900 -0.007 0.000 1.017 185 G CA -0.063 45.033 45.100 -0.008 0.000 0.682 185 G HN 0.748 nan 8.290 nan 0.000 0.504 186 L N 1.494 122.716 121.223 -0.002 0.000 2.455 186 L HA 0.670 5.010 4.340 0.000 0.000 0.272 186 L C 0.136 177.003 176.870 -0.006 0.000 1.174 186 L CA 0.198 55.039 54.840 0.002 0.000 0.869 186 L CB 0.709 42.774 42.059 0.009 0.000 1.130 186 L HN 0.361 nan 8.230 nan 0.000 0.474 187 N N 3.423 122.118 118.700 -0.009 0.000 2.710 187 N HA 0.604 5.344 4.740 0.000 0.000 0.257 187 N C -2.136 173.348 175.510 -0.043 0.000 1.140 187 N CA -0.147 52.889 53.050 -0.024 0.000 0.953 187 N CB 1.850 40.315 38.487 -0.037 0.000 1.664 187 N HN 0.764 nan 8.380 nan 0.000 0.497 188 A N 1.706 124.493 122.820 -0.056 0.000 2.414 188 A HA 0.613 4.933 4.320 0.000 0.000 0.306 188 A C -1.718 175.792 177.584 -0.122 0.000 1.054 188 A CA -0.396 51.550 52.037 -0.152 0.000 0.724 188 A CB 1.265 20.224 19.000 -0.067 0.000 1.267 188 A HN 0.785 nan 8.150 nan 0.000 0.418 189 H N 0.711 119.544 119.070 -0.395 0.000 3.018 189 H HA 0.571 5.127 4.556 0.000 0.000 0.334 189 H C -1.721 173.437 175.328 -0.282 0.000 0.983 189 H CA -0.285 55.606 56.048 -0.262 0.000 1.363 189 H CB 1.501 31.149 29.762 -0.190 0.000 1.668 189 H HN 0.461 nan 8.280 nan 0.000 0.513 190 V N 5.098 124.710 119.914 -0.504 0.000 2.435 190 V HA 0.343 4.463 4.120 0.000 0.000 0.290 190 V C -0.238 175.628 176.094 -0.378 0.000 1.030 190 V CA -0.777 61.371 62.300 -0.254 0.000 0.881 190 V CB 1.538 33.365 31.823 0.008 0.000 0.983 190 V HN 0.738 nan 8.190 nan 0.000 0.445 191 E N 4.980 125.072 120.200 -0.179 0.000 2.158 191 E HA 0.609 4.959 4.350 0.000 0.000 0.271 191 E C -1.124 175.427 176.600 -0.082 0.000 0.911 191 E CA -0.430 55.896 56.400 -0.123 0.000 0.767 191 E CB 2.817 32.502 29.700 -0.025 0.000 1.120 191 E HN 0.560 nan 8.360 nan 0.000 0.405 192 I N 1.747 122.239 120.570 -0.129 0.000 2.465 192 I HA 0.271 4.441 4.170 0.000 0.000 0.291 192 I C 0.088 176.127 176.117 -0.130 0.000 1.014 192 I CA -0.941 60.254 61.300 -0.175 0.000 1.093 192 I CB 1.623 39.389 38.000 -0.390 0.000 1.267 192 I HN 0.243 nan 8.210 nan 0.000 0.431 193 N N 2.288 120.931 118.700 -0.094 0.000 2.530 193 N HA 0.257 4.997 4.740 0.000 0.000 0.277 193 N C 0.346 175.805 175.510 -0.085 0.000 1.168 193 N CA 0.096 53.105 53.050 -0.069 0.000 0.979 193 N CB 1.053 39.518 38.487 -0.037 0.000 1.141 193 N HN 0.589 nan 8.380 nan 0.000 0.459 194 S N 0.759 116.418 115.700 -0.068 0.000 2.539 194 S HA 0.166 4.636 4.470 0.000 0.000 0.221 194 S C 0.444 175.020 174.600 -0.040 0.000 0.987 194 S CA -0.254 57.907 58.200 -0.065 0.000 0.929 194 S CB 0.106 63.266 63.200 -0.066 0.000 0.832 194 S HN 0.603 nan 8.310 nan 0.000 0.492 195 R N 0.000 120.482 120.500 -0.030 0.000 2.786 195 R HA 0.000 4.340 4.340 0.000 0.000 0.208 195 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 195 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535