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 2j1z_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSLEVRVC ACPGRDRRTE EENLR 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.614 174.600 0.023 0.000 1.055 96 S CA 0.000 58.211 58.200 0.018 0.000 1.107 96 S CB 0.000 63.204 63.200 0.006 0.000 0.593 97 V N 1.646 121.570 119.914 0.018 0.000 2.686 97 V HA 0.602 4.722 4.120 0.000 0.000 0.306 97 V C -2.553 173.549 176.094 0.013 0.000 1.065 97 V CA -1.415 60.897 62.300 0.021 0.000 0.894 97 V CB 1.456 33.295 31.823 0.027 0.000 1.004 97 V HN 0.947 nan 8.190 nan 0.000 0.424 98 P HA 0.205 nan 4.420 nan 0.000 0.268 98 P C -0.090 177.218 177.300 0.013 0.000 1.205 98 P CA 0.196 63.301 63.100 0.008 0.000 0.771 98 P CB 0.562 32.266 31.700 0.006 0.000 0.858 99 S N 1.270 116.977 115.700 0.011 0.000 2.572 99 S HA 0.048 4.518 4.470 0.000 0.000 0.279 99 S C 0.673 175.291 174.600 0.030 0.000 1.341 99 S CA -0.213 57.996 58.200 0.015 0.000 1.043 99 S CB 0.154 63.356 63.200 0.003 0.000 0.887 99 S HN 0.594 nan 8.310 nan 0.000 0.516 100 Q N 1.435 121.256 119.800 0.036 0.000 2.112 100 Q HA 0.336 4.676 4.340 0.000 0.000 0.222 100 Q C -0.349 175.690 176.000 0.064 0.000 0.798 100 Q CA -0.647 55.187 55.803 0.051 0.000 1.060 100 Q CB 0.035 28.799 28.738 0.043 0.000 1.184 100 Q HN 0.406 nan 8.270 nan 0.000 0.475 101 K N 2.053 122.488 120.400 0.059 0.000 2.416 101 K HA 0.111 4.431 4.320 0.000 0.000 0.283 101 K C -0.654 176.017 176.600 0.119 0.000 1.037 101 K CA 0.291 56.620 56.287 0.069 0.000 0.995 101 K CB 0.739 33.263 32.500 0.040 0.000 0.938 101 K HN 0.032 nan 8.250 nan 0.000 0.475 102 T N 5.162 119.791 114.554 0.124 0.000 2.902 102 T HA 0.042 4.392 4.350 0.000 0.000 0.301 102 T C -1.067 173.777 174.700 0.239 0.000 1.012 102 T CA 0.446 62.642 62.100 0.160 0.000 1.151 102 T CB -0.114 68.824 68.868 0.116 0.000 0.946 102 T HN 0.476 nan 8.240 nan 0.000 0.542 103 Y N 2.542 122.903 120.300 0.102 0.000 2.301 103 Y HA 0.259 4.809 4.550 -0.000 0.000 0.325 103 Y C 0.762 176.747 175.900 0.143 0.000 1.103 103 Y CA -0.978 57.180 58.100 0.097 0.000 1.182 103 Y CB 0.873 39.380 38.460 0.080 0.000 1.139 103 Y HN 0.653 nan 8.280 nan 0.000 0.443 104 Q N 4.031 123.744 119.800 -0.144 0.000 2.230 104 Q HA 0.163 4.503 4.340 0.000 0.000 0.202 104 Q C 1.131 176.890 176.000 -0.402 0.000 0.963 104 Q CA 1.049 56.757 55.803 -0.158 0.000 0.866 104 Q CB 0.102 28.797 28.738 -0.072 0.000 0.931 104 Q HN 1.062 nan 8.270 nan 0.000 0.452 105 G N 0.266 108.488 108.800 -0.964 0.000 2.752 105 G HA2 -0.311 3.649 3.960 0.000 0.000 0.234 105 G HA3 -0.311 3.649 3.960 0.000 0.000 0.234 105 G C 0.473 175.157 174.900 -0.360 0.000 1.367 105 G CA -0.027 44.523 45.100 -0.917 0.000 0.879 105 G HN 0.267 nan 8.290 nan 0.000 0.563 106 S N -0.782 114.727 115.700 -0.318 0.000 2.419 106 S HA -0.068 4.402 4.470 0.000 0.000 0.233 106 S C 1.620 175.887 174.600 -0.555 0.000 1.016 106 S CA 2.310 60.249 58.200 -0.436 0.000 0.974 106 S CB -0.210 62.638 63.200 -0.585 0.000 0.786 106 S HN 0.515 nan 8.310 nan 0.000 0.492 107 Y N 0.742 120.989 120.300 -0.088 0.000 2.457 107 Y HA 0.369 4.919 4.550 0.000 0.000 0.263 107 Y C 1.606 177.499 175.900 -0.013 0.000 1.164 107 Y CA -0.405 57.661 58.100 -0.057 0.000 1.274 107 Y CB -0.356 38.048 38.460 -0.093 0.000 1.097 107 Y HN 0.249 nan 8.280 nan 0.000 0.523 108 G N 1.137 109.966 108.800 0.049 0.000 2.314 108 G HA2 -0.351 3.609 3.960 0.000 0.000 0.292 108 G HA3 -0.351 3.609 3.960 0.000 0.000 0.292 108 G C -0.163 174.811 174.900 0.123 0.000 1.059 108 G CA -0.141 44.989 45.100 0.050 0.000 0.982 108 G HN 0.340 nan 8.290 nan 0.000 0.505 109 F N 2.322 122.258 119.950 -0.023 0.000 2.456 109 F HA 0.673 5.200 4.527 -0.000 0.000 0.358 109 F C 0.765 176.580 175.800 0.025 0.000 1.095 109 F CA -0.601 57.400 58.000 0.002 0.000 1.216 109 F CB 0.600 39.579 39.000 -0.035 0.000 1.125 109 F HN 0.576 nan 8.300 nan 0.000 0.549 110 R N 6.223 126.306 120.500 -0.695 0.000 2.716 110 R HA 0.474 4.814 4.340 0.000 0.000 0.271 110 R C -2.176 173.801 176.300 -0.539 0.000 1.028 110 R CA -0.885 54.869 56.100 -0.577 0.000 0.883 110 R CB 0.676 30.854 30.300 -0.203 0.000 1.250 110 R HN 0.743 nan 8.270 nan 0.000 0.465 111 L N 0.107 121.117 121.223 -0.355 0.000 2.431 111 L HA 0.813 5.153 4.340 0.000 0.000 0.260 111 L C 0.750 177.507 176.870 -0.189 0.000 1.098 111 L CA -0.654 54.013 54.840 -0.288 0.000 0.800 111 L CB 1.488 43.390 42.059 -0.263 0.000 1.210 111 L HN 0.939 nan 8.230 nan 0.000 0.465 112 G N 0.173 108.749 108.800 -0.374 0.000 2.706 112 G HA2 0.699 4.659 3.960 0.000 0.000 0.297 112 G HA3 0.699 4.659 3.960 0.000 0.000 0.297 112 G C -1.747 172.674 174.900 -0.797 0.000 1.403 112 G CA -0.313 44.641 45.100 -0.244 0.000 0.954 112 G HN 0.246 nan 8.290 nan 0.000 0.500 113 F N 0.086 119.929 119.950 -0.178 0.000 2.576 113 F HA 0.551 5.078 4.527 -0.000 0.000 0.313 113 F C 0.568 176.239 175.800 -0.215 0.000 1.078 113 F CA -0.905 56.952 58.000 -0.240 0.000 0.921 113 F CB 1.978 40.659 39.000 -0.533 0.000 1.232 113 F HN 0.207 nan 8.300 nan 0.000 0.459 114 L N 2.244 123.486 121.223 0.031 0.000 2.474 114 L HA 0.168 4.508 4.340 0.000 0.000 0.259 114 L C 0.058 176.838 176.870 -0.150 0.000 1.232 114 L CA -0.357 54.479 54.840 -0.007 0.000 0.821 114 L CB 0.231 42.343 42.059 0.087 0.000 1.108 114 L HN 0.535 nan 8.230 nan 0.000 0.495 115 H N 0.595 119.763 119.070 0.163 0.000 2.643 115 H HA 0.181 4.737 4.556 0.000 0.000 0.259 115 H C 0.148 175.545 175.328 0.116 0.000 1.298 115 H CA -0.236 55.899 56.048 0.145 0.000 1.301 115 H CB 1.074 30.904 29.762 0.113 0.000 1.422 115 H HN 0.560 nan 8.280 nan 0.000 0.521 116 S N 1.473 117.274 115.700 0.169 0.000 2.528 116 S HA 0.171 4.641 4.470 0.000 0.000 0.219 116 S C 1.388 176.048 174.600 0.101 0.000 0.985 116 S CA 0.305 58.582 58.200 0.130 0.000 0.914 116 S CB 0.553 63.826 63.200 0.122 0.000 0.776 116 S HN 0.994 nan 8.310 nan 0.000 0.526 117 G N 1.560 110.419 108.800 0.100 0.000 2.725 117 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 117 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 117 G C 0.143 175.054 174.900 0.019 0.000 1.357 117 G CA -0.057 45.078 45.100 0.057 0.000 0.866 117 G HN 0.690 nan 8.290 nan 0.000 0.548 118 T N -2.463 112.086 114.554 -0.007 0.000 3.339 118 T HA 0.736 5.086 4.350 0.000 0.000 0.292 118 T C 0.826 175.508 174.700 -0.030 0.000 1.012 118 T CA 1.284 63.358 62.100 -0.043 0.000 0.937 118 T CB 0.391 69.209 68.868 -0.083 0.000 1.164 118 T HN 2.244 nan 8.240 nan 0.000 0.509 119 A N 1.778 124.595 122.820 -0.005 0.000 2.531 119 A HA 0.325 4.645 4.320 0.000 0.000 0.236 119 A C 1.628 179.211 177.584 -0.001 0.000 1.062 119 A CA -0.171 51.866 52.037 -0.000 0.000 0.760 119 A CB 0.232 19.240 19.000 0.013 0.000 0.995 119 A HN 0.532 nan 8.150 nan 0.000 0.501 120 K N 1.134 121.533 120.400 -0.003 0.000 2.218 120 K HA -0.182 4.138 4.320 0.000 0.000 0.205 120 K C 1.697 178.305 176.600 0.015 0.000 1.046 120 K CA 1.948 58.235 56.287 0.000 0.000 0.933 120 K CB -0.110 32.391 32.500 0.001 0.000 0.728 120 K HN 0.865 nan 8.250 nan 0.000 0.454 121 S N -0.398 115.314 115.700 0.020 0.000 2.558 121 S HA 0.039 4.509 4.470 0.000 0.000 0.217 121 S C 0.692 175.316 174.600 0.040 0.000 0.975 121 S CA -0.379 57.840 58.200 0.031 0.000 0.912 121 S CB 0.118 63.336 63.200 0.029 0.000 0.776 121 S HN 0.093 nan 8.310 nan 0.000 0.526 122 V N 3.626 123.563 119.914 0.038 0.000 2.763 122 V HA 0.169 4.289 4.120 0.000 0.000 0.306 122 V C 1.689 177.824 176.094 0.068 0.000 1.059 122 V CA 1.234 63.565 62.300 0.052 0.000 1.138 122 V CB 1.142 32.993 31.823 0.047 0.000 0.940 122 V HN 0.719 nan 8.190 nan 0.000 0.489 123 T N 1.888 116.491 114.554 0.083 0.000 3.015 123 T HA 0.162 4.512 4.350 0.000 0.000 0.250 123 T C 0.395 175.167 174.700 0.120 0.000 1.057 123 T CA 0.457 62.615 62.100 0.097 0.000 1.066 123 T CB -0.028 68.894 68.868 0.091 0.000 0.959 123 T HN 0.718 nan 8.240 nan 0.000 0.488 124 C N 1.473 120.849 119.300 0.128 0.000 2.752 124 C HA 0.748 5.208 4.460 0.000 0.000 0.360 124 C C -0.968 174.119 174.990 0.162 0.000 1.081 124 C CA -0.138 58.975 59.018 0.158 0.000 1.272 124 C CB 0.739 28.584 27.740 0.175 0.000 1.754 124 C HN 0.517 nan 8.230 nan 0.000 0.483 125 T N 4.279 118.946 114.554 0.188 0.000 2.993 125 T HA 0.561 4.911 4.350 0.000 0.000 0.312 125 T C -1.914 172.932 174.700 0.243 0.000 1.115 125 T CA -0.193 62.013 62.100 0.176 0.000 1.027 125 T CB 1.225 70.143 68.868 0.084 0.000 1.116 125 T HN 0.754 nan 8.240 nan 0.000 0.464 126 Y N 3.271 123.608 120.300 0.060 0.000 2.360 126 Y HA 0.672 5.222 4.550 -0.000 0.000 0.337 126 Y C -0.118 175.784 175.900 0.003 0.000 1.039 126 Y CA -0.692 57.387 58.100 -0.035 0.000 1.109 126 Y CB 1.783 40.117 38.460 -0.211 0.000 1.201 126 Y HN 0.544 nan 8.280 nan 0.000 0.458 127 S N 7.934 123.162 115.700 -0.786 0.000 2.461 127 S HA 0.393 4.863 4.470 0.000 0.000 0.322 127 S C -2.199 171.857 174.600 -0.906 0.000 1.063 127 S CA -1.711 56.153 58.200 -0.560 0.000 1.120 127 S CB 1.028 64.133 63.200 -0.158 0.000 0.968 127 S HN 0.646 nan 8.310 nan 0.000 0.467 128 P HA 0.029 nan 4.420 nan 0.000 0.217 128 P C 1.363 178.589 177.300 -0.124 0.000 1.151 128 P CA 0.974 63.956 63.100 -0.196 0.000 0.828 128 P CB 0.107 31.859 31.700 0.087 0.000 0.788 129 A N -0.713 122.042 122.820 -0.108 0.000 1.972 129 A HA -0.124 4.196 4.320 0.000 0.000 0.219 129 A C 1.964 179.510 177.584 -0.064 0.000 1.169 129 A CA 1.463 53.465 52.037 -0.058 0.000 0.635 129 A CB -1.461 17.514 19.000 -0.043 0.000 0.810 129 A HN 0.167 nan 8.150 nan 0.000 0.446 130 L N -1.189 119.970 121.223 -0.106 0.000 2.640 130 L HA 0.160 4.500 4.340 0.000 0.000 0.230 130 L C 0.792 177.592 176.870 -0.116 0.000 1.123 130 L CA 0.183 54.976 54.840 -0.079 0.000 0.900 130 L CB -0.318 41.725 42.059 -0.026 0.000 1.146 130 L HN 0.633 nan 8.230 nan 0.000 0.484 131 N N 1.954 120.547 118.700 -0.179 0.000 2.705 131 N HA -0.242 4.498 4.740 0.000 0.000 0.255 131 N C -0.145 175.282 175.510 -0.138 0.000 1.008 131 N CA 0.446 53.438 53.050 -0.096 0.000 0.742 131 N CB -0.297 38.211 38.487 0.035 0.000 0.906 131 N HN 0.351 nan 8.380 nan 0.000 0.541 132 K N 1.372 121.561 120.400 -0.352 0.000 2.482 132 K HA 0.412 4.732 4.320 0.000 0.000 0.251 132 K C -1.242 175.159 176.600 -0.332 0.000 0.936 132 K CA -0.794 55.298 56.287 -0.325 0.000 0.791 132 K CB 1.205 33.484 32.500 -0.368 0.000 1.213 132 K HN 0.173 nan 8.250 nan 0.000 0.428 133 L N 4.597 125.664 121.223 -0.259 0.000 2.289 133 L HA 0.558 4.898 4.340 0.000 0.000 0.285 133 L C -1.667 175.040 176.870 -0.272 0.000 1.049 133 L CA 0.044 54.830 54.840 -0.090 0.000 0.804 133 L CB 0.564 42.592 42.059 -0.052 0.000 1.195 133 L HN 0.505 nan 8.230 nan 0.000 0.428 134 F N 4.672 124.588 119.950 -0.057 0.000 2.467 134 F HA 0.621 5.148 4.527 -0.000 0.000 0.336 134 F C 0.192 175.987 175.800 -0.009 0.000 1.123 134 F CA -0.516 57.456 58.000 -0.046 0.000 0.964 134 F CB 1.401 40.381 39.000 -0.033 0.000 1.136 134 F HN 0.725 nan 8.300 nan 0.000 0.447 135 C N 0.934 120.308 119.300 0.123 0.000 3.241 135 C HA 0.696 5.156 4.460 0.000 0.000 0.312 135 C C -0.771 174.290 174.990 0.118 0.000 1.350 135 C CA -1.086 58.003 59.018 0.119 0.000 1.415 135 C CB 1.334 29.131 27.740 0.096 0.000 1.770 135 C HN 0.842 nan 8.230 nan 0.000 0.466 136 Q N 0.561 120.435 119.800 0.123 0.000 2.256 136 Q HA 0.485 4.825 4.340 0.000 0.000 0.232 136 Q C -0.391 175.627 176.000 0.030 0.000 0.965 136 Q CA -0.715 55.163 55.803 0.124 0.000 0.908 136 Q CB 1.061 29.875 28.738 0.127 0.000 1.209 136 Q HN 0.714 nan 8.270 nan 0.000 0.489 137 L N 1.496 122.654 121.223 -0.109 0.000 2.584 137 L HA 0.100 4.440 4.340 0.000 0.000 0.272 137 L C 0.159 176.954 176.870 -0.124 0.000 1.195 137 L CA 1.410 56.059 54.840 -0.319 0.000 0.920 137 L CB -0.278 41.314 42.059 -0.779 0.000 1.173 137 L HN 0.836 nan 8.230 nan 0.000 0.489 138 A N 2.842 125.617 122.820 -0.075 0.000 2.832 138 A HA -0.193 4.127 4.320 0.000 0.000 0.280 138 A C 0.526 178.128 177.584 0.030 0.000 1.464 138 A CA 1.174 53.200 52.037 -0.018 0.000 0.804 138 A CB -2.070 16.899 19.000 -0.050 0.000 1.020 138 A HN 0.620 nan 8.150 nan 0.000 0.563 139 K N 0.112 120.553 120.400 0.068 0.000 2.166 139 K HA 0.558 4.878 4.320 0.000 0.000 0.245 139 K C 0.305 176.981 176.600 0.127 0.000 0.967 139 K CA -0.356 55.982 56.287 0.086 0.000 0.863 139 K CB 0.895 33.450 32.500 0.091 0.000 1.107 139 K HN 0.304 nan 8.250 nan 0.000 0.436 140 T N 1.268 115.893 114.554 0.118 0.000 2.867 140 T HA 0.048 4.398 4.350 0.000 0.000 0.297 140 T C -0.039 174.789 174.700 0.213 0.000 0.989 140 T CA 0.168 62.363 62.100 0.158 0.000 1.159 140 T CB -0.263 68.680 68.868 0.125 0.000 0.928 140 T HN 0.407 nan 8.240 nan 0.000 0.538 141 C N 7.569 127.028 119.300 0.266 0.000 2.362 141 C HA 0.383 4.843 4.460 0.000 0.000 0.309 141 C C -2.327 172.816 174.990 0.255 0.000 1.110 141 C CA -1.805 57.392 59.018 0.299 0.000 1.485 141 C CB 0.074 28.062 27.740 0.414 0.000 1.949 141 C HN 0.628 nan 8.230 nan 0.000 0.419 142 P HA 0.301 nan 4.420 nan 0.000 0.276 142 P C -0.659 176.626 177.300 -0.025 0.000 1.243 142 P CA 0.143 63.230 63.100 -0.021 0.000 0.768 142 P CB 0.773 32.493 31.700 0.033 0.000 0.856 143 V N 4.881 124.710 119.914 -0.141 0.000 2.483 143 V HA 0.240 4.360 4.120 0.000 0.000 0.297 143 V C 0.108 176.019 176.094 -0.306 0.000 1.027 143 V CA -0.589 61.583 62.300 -0.215 0.000 0.855 143 V CB 1.519 33.383 31.823 0.068 0.000 0.995 143 V HN 0.458 nan 8.190 nan 0.000 0.424 144 Q N 4.343 123.902 119.800 -0.401 0.000 2.259 144 Q HA 0.634 4.974 4.340 0.000 0.000 0.246 144 Q C -1.055 174.755 176.000 -0.316 0.000 0.920 144 Q CA -0.363 55.228 55.803 -0.353 0.000 0.895 144 Q CB 1.873 30.465 28.738 -0.243 0.000 1.220 144 Q HN 0.580 nan 8.270 nan 0.000 0.439 145 L N 2.330 123.352 121.223 -0.335 0.000 2.298 145 L HA 0.464 4.804 4.340 0.000 0.000 0.284 145 L C -1.158 175.543 176.870 -0.281 0.000 1.013 145 L CA -0.600 54.154 54.840 -0.145 0.000 0.824 145 L CB 0.668 42.809 42.059 0.137 0.000 1.221 145 L HN 0.552 nan 8.230 nan 0.000 0.418 146 W N 3.794 125.025 121.300 -0.116 0.000 2.632 146 W HA 0.672 5.332 4.660 0.000 0.000 0.328 146 W C -0.435 176.078 176.519 -0.011 0.000 1.044 146 W CA -0.689 56.621 57.345 -0.059 0.000 1.225 146 W CB 2.116 31.509 29.460 -0.113 0.000 1.396 146 W HN 0.201 nan 8.180 nan 0.000 0.499 147 V N -0.872 119.206 119.914 0.274 0.000 3.049 147 V HA 0.485 4.605 4.120 0.000 0.000 0.309 147 V C -0.180 176.029 176.094 0.193 0.000 1.148 147 V CA -0.838 61.589 62.300 0.212 0.000 0.990 147 V CB 2.414 34.320 31.823 0.139 0.000 1.039 147 V HN 0.559 nan 8.190 nan 0.000 0.430 148 D N 1.613 122.104 120.400 0.153 0.000 2.249 148 D HA 0.114 4.754 4.640 0.000 0.000 0.205 148 D C 0.916 177.286 176.300 0.117 0.000 0.962 148 D CA 1.678 55.748 54.000 0.117 0.000 0.860 148 D CB 0.554 41.396 40.800 0.070 0.000 0.955 148 D HN 0.899 nan 8.370 nan 0.000 0.505 149 S N -1.124 114.666 115.700 0.151 0.000 2.564 149 S HA 0.437 4.907 4.470 0.000 0.000 0.274 149 S C -0.411 174.294 174.600 0.175 0.000 1.124 149 S CA -0.887 57.410 58.200 0.162 0.000 0.869 149 S CB 2.081 65.379 63.200 0.164 0.000 1.105 149 S HN -0.168 nan 8.310 nan 0.000 0.472 150 T N 4.549 119.167 114.554 0.107 0.000 2.834 150 T HA 0.387 4.737 4.350 0.000 0.000 0.298 150 T C -2.035 172.565 174.700 -0.166 0.000 0.966 150 T CA -0.440 61.665 62.100 0.009 0.000 1.141 150 T CB 0.095 68.997 68.868 0.057 0.000 0.905 150 T HN 0.571 nan 8.240 nan 0.000 0.535 151 P HA 0.343 nan 4.420 nan 0.000 0.276 151 P C -2.746 174.291 177.300 -0.438 0.000 1.261 151 P CA -1.866 60.615 63.100 -1.031 0.000 0.800 151 P CB -0.316 30.641 31.700 -1.238 0.000 1.066 152 P HA 0.150 nan 4.420 nan 0.000 0.269 152 P C -2.193 175.053 177.300 -0.090 0.000 1.215 152 P CA -0.870 62.151 63.100 -0.132 0.000 0.780 152 P CB -1.269 30.384 31.700 -0.078 0.000 0.898 153 P HA 0.059 nan 4.420 nan 0.000 0.268 153 P C 0.830 178.114 177.300 -0.027 0.000 1.205 153 P CA 0.764 63.853 63.100 -0.019 0.000 0.771 153 P CB 0.326 32.018 31.700 -0.013 0.000 0.858 154 G N 1.362 110.150 108.800 -0.021 0.000 2.213 154 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 154 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 154 G C 0.311 175.189 174.900 -0.037 0.000 0.992 154 G CA -0.029 45.054 45.100 -0.027 0.000 0.632 154 G HN 0.630 nan 8.290 nan 0.000 0.511 155 T N 2.275 116.799 114.554 -0.050 0.000 2.930 155 T HA 0.546 4.896 4.350 0.000 0.000 0.306 155 T C 0.640 175.324 174.700 -0.027 0.000 1.045 155 T CA 0.321 62.368 62.100 -0.089 0.000 1.134 155 T CB 0.936 69.683 68.868 -0.202 0.000 0.961 155 T HN 0.461 nan 8.240 nan 0.000 0.545 156 R N 0.885 121.352 120.500 -0.056 0.000 2.888 156 R HA 0.728 5.068 4.340 0.000 0.000 0.264 156 R C -1.507 174.764 176.300 -0.048 0.000 1.045 156 R CA -0.945 55.138 56.100 -0.027 0.000 0.962 156 R CB 1.997 32.275 30.300 -0.037 0.000 1.210 156 R HN 0.342 nan 8.270 nan 0.000 0.479 157 V N 1.723 121.631 119.914 -0.011 0.000 2.443 157 V HA 0.446 4.566 4.120 0.000 0.000 0.293 157 V C -0.318 175.795 176.094 0.031 0.000 1.021 157 V CA -0.783 61.520 62.300 0.005 0.000 0.848 157 V CB 1.652 33.530 31.823 0.091 0.000 0.998 157 V HN 0.601 nan 8.190 nan 0.000 0.424 158 R N 3.156 123.671 120.500 0.024 0.000 2.589 158 R HA 0.864 5.204 4.340 0.000 0.000 0.293 158 R C -0.646 175.687 176.300 0.056 0.000 0.963 158 R CA -0.371 55.748 56.100 0.031 0.000 0.905 158 R CB 1.897 32.198 30.300 0.002 0.000 1.144 158 R HN 0.820 nan 8.270 nan 0.000 0.459 159 A N 4.781 127.624 122.820 0.039 0.000 2.355 159 A HA 0.649 4.969 4.320 0.000 0.000 0.317 159 A C -1.060 176.499 177.584 -0.042 0.000 1.094 159 A CA -0.763 51.249 52.037 -0.043 0.000 0.764 159 A CB 1.546 20.408 19.000 -0.230 0.000 1.230 159 A HN 0.797 nan 8.150 nan 0.000 0.448 160 M N 2.334 121.908 119.600 -0.044 0.000 2.421 160 M HA 0.670 5.150 4.480 0.000 0.000 0.287 160 M C -1.260 175.015 176.300 -0.042 0.000 1.183 160 M CA -0.474 54.807 55.300 -0.032 0.000 0.916 160 M CB 2.028 34.619 32.600 -0.014 0.000 1.701 160 M HN 0.975 nan 8.290 nan 0.000 0.470 161 A N 4.728 127.512 122.820 -0.060 0.000 2.325 161 A HA 0.906 5.226 4.320 0.000 0.000 0.333 161 A C -0.934 176.565 177.584 -0.142 0.000 1.155 161 A CA -0.751 51.238 52.037 -0.080 0.000 0.814 161 A CB 0.731 19.687 19.000 -0.073 0.000 1.206 161 A HN 0.928 nan 8.150 nan 0.000 0.482 162 I N -2.155 118.323 120.570 -0.154 0.000 2.969 162 I HA 0.619 4.789 4.170 0.000 0.000 0.307 162 I C -1.338 174.653 176.117 -0.210 0.000 1.149 162 I CA -1.116 60.084 61.300 -0.168 0.000 1.008 162 I CB 1.529 39.503 38.000 -0.044 0.000 1.232 162 I HN 0.533 nan 8.210 nan 0.000 0.435 163 Y N 2.394 122.710 120.300 0.026 0.000 2.411 163 Y HA 0.164 4.714 4.550 -0.000 0.000 0.333 163 Y C 1.504 177.428 175.900 0.041 0.000 1.186 163 Y CA 0.039 58.161 58.100 0.036 0.000 1.381 163 Y CB 0.938 39.444 38.460 0.075 0.000 1.273 163 Y HN 0.656 nan 8.280 nan 0.000 0.546 164 K N 1.483 122.003 120.400 0.199 0.000 2.116 164 K HA -0.066 4.254 4.320 0.000 0.000 0.203 164 K C -0.170 176.502 176.600 0.120 0.000 1.052 164 K CA 0.702 57.058 56.287 0.114 0.000 0.952 164 K CB 0.137 32.679 32.500 0.071 0.000 0.729 164 K HN 0.730 nan 8.250 nan 0.000 0.446 165 Q N 1.015 120.914 119.800 0.166 0.000 2.297 165 Q HA -0.004 4.336 4.340 0.000 0.000 0.267 165 Q C 1.035 177.090 176.000 0.091 0.000 1.006 165 Q CA -0.038 55.840 55.803 0.124 0.000 0.896 165 Q CB 1.516 30.361 28.738 0.178 0.000 1.186 165 Q HN 0.326 nan 8.270 nan 0.000 0.392 166 S N 2.244 117.965 115.700 0.034 0.000 2.387 166 S HA -0.271 4.199 4.470 0.000 0.000 0.230 166 S C 1.578 176.157 174.600 -0.035 0.000 1.035 166 S CA 1.497 59.704 58.200 0.011 0.000 1.014 166 S CB -0.140 63.058 63.200 -0.002 0.000 0.836 166 S HN 0.792 nan 8.310 nan 0.000 0.466 167 Q N 0.470 120.193 119.800 -0.129 0.000 2.488 167 Q HA -0.084 4.256 4.340 0.000 0.000 0.211 167 Q C 0.727 176.497 176.000 -0.383 0.000 0.967 167 Q CA 1.184 56.828 55.803 -0.265 0.000 0.926 167 Q CB -0.567 27.949 28.738 -0.371 0.000 0.992 167 Q HN 0.759 nan 8.270 nan 0.000 0.506 168 H N -0.588 118.476 119.070 -0.011 0.000 2.893 168 H HA 0.320 4.876 4.556 0.000 0.000 0.270 168 H C 1.639 177.033 175.328 0.110 0.000 1.095 168 H CA -0.143 55.883 56.048 -0.037 0.000 1.186 168 H CB 0.422 30.052 29.762 -0.219 0.000 1.562 168 H HN 0.179 nan 8.280 nan 0.000 0.536 169 M N 0.757 120.470 119.600 0.188 0.000 2.195 169 M HA -0.131 4.349 4.480 0.000 0.000 0.260 169 M C 2.057 178.446 176.300 0.148 0.000 1.066 169 M CA 2.027 57.432 55.300 0.175 0.000 1.089 169 M CB -0.475 32.184 32.600 0.098 0.000 1.377 169 M HN 0.206 nan 8.290 nan 0.000 0.411 170 T N -2.884 111.741 114.554 0.118 0.000 3.113 170 T HA 0.020 4.370 4.350 0.000 0.000 0.256 170 T C 0.548 175.322 174.700 0.122 0.000 1.131 170 T CA 0.021 62.179 62.100 0.097 0.000 1.074 170 T CB -0.156 68.753 68.868 0.067 0.000 0.944 170 T HN 0.396 nan 8.240 nan 0.000 0.516 171 E N 1.473 121.784 120.200 0.185 0.000 2.289 171 E HA 0.349 4.699 4.350 0.000 0.000 0.278 171 E C -0.702 176.022 176.600 0.207 0.000 1.032 171 E CA -0.607 55.912 56.400 0.198 0.000 0.854 171 E CB 1.068 30.898 29.700 0.216 0.000 1.046 171 E HN 0.083 nan 8.360 nan 0.000 0.409 172 V N 4.960 124.933 119.914 0.097 0.000 2.585 172 V HA -0.026 4.094 4.120 0.000 0.000 0.296 172 V C 0.148 176.219 176.094 -0.039 0.000 1.035 172 V CA -0.192 62.094 62.300 -0.024 0.000 1.084 172 V CB 1.138 32.900 31.823 -0.100 0.000 0.953 172 V HN 0.480 nan 8.190 nan 0.000 0.483 173 V N 7.804 127.601 119.914 -0.195 0.000 2.455 173 V HA 0.428 4.548 4.120 0.000 0.000 0.273 173 V C 0.435 176.421 176.094 -0.179 0.000 1.045 173 V CA -0.099 62.040 62.300 -0.269 0.000 0.976 173 V CB 0.449 32.005 31.823 -0.445 0.000 0.993 173 V HN 1.063 nan 8.190 nan 0.000 0.475 174 R N 3.957 124.431 120.500 -0.043 0.000 2.817 174 R HA 0.695 5.035 4.340 0.000 0.000 0.268 174 R C -0.703 175.659 176.300 0.104 0.000 1.027 174 R CA -1.214 54.910 56.100 0.039 0.000 0.928 174 R CB 1.705 32.037 30.300 0.054 0.000 1.228 174 R HN 0.412 nan 8.270 nan 0.000 0.469 175 R N 0.304 120.887 120.500 0.138 0.000 2.694 175 R HA 0.148 4.488 4.340 0.000 0.000 0.268 175 R C 0.457 176.845 176.300 0.146 0.000 1.061 175 R CA -0.094 56.088 56.100 0.137 0.000 1.133 175 R CB 0.285 30.662 30.300 0.128 0.000 1.020 175 R HN 0.803 nan 8.270 nan 0.000 0.475 176 C N 1.065 120.473 119.300 0.181 0.000 2.639 176 C HA 0.220 4.680 4.460 0.000 0.000 0.360 176 C C -1.161 173.905 174.990 0.127 0.000 1.351 176 C CA -1.536 57.579 59.018 0.162 0.000 2.408 176 C CB 0.297 28.159 27.740 0.203 0.000 2.517 176 C HN 0.607 nan 8.230 nan 0.000 0.696 177 P HA -0.136 nan 4.420 nan 0.000 0.219 177 P C 1.308 178.654 177.300 0.076 0.000 1.146 177 P CA 2.052 65.199 63.100 0.078 0.000 0.808 177 P CB -0.257 31.483 31.700 0.067 0.000 0.779 178 H N -1.284 117.777 119.070 -0.014 0.000 2.329 178 H HA -0.040 4.516 4.556 -0.000 0.000 0.306 178 H C 1.830 177.100 175.328 -0.097 0.000 1.062 178 H CA 1.783 57.776 56.048 -0.092 0.000 1.364 178 H CB -0.822 28.824 29.762 -0.194 0.000 1.409 178 H HN 0.168 nan 8.280 nan 0.000 0.519 179 H N -0.191 118.746 119.070 -0.221 0.000 2.457 179 H HA -0.047 4.509 4.556 0.000 0.000 0.294 179 H C 1.960 177.197 175.328 -0.151 0.000 1.064 179 H CA 1.188 57.074 56.048 -0.269 0.000 1.330 179 H CB 0.138 29.855 29.762 -0.076 0.000 1.395 179 H HN 0.741 nan 8.280 nan 0.000 0.541 180 E N 1.249 121.470 120.200 0.034 0.000 2.409 180 E HA -0.131 4.219 4.350 0.000 0.000 0.198 180 E C 1.299 177.889 176.600 -0.016 0.000 1.024 180 E CA 0.737 57.153 56.400 0.027 0.000 0.861 180 E CB 0.103 29.836 29.700 0.054 0.000 0.788 180 E HN 0.416 nan 8.360 nan 0.000 0.521 181 R N -0.423 120.042 120.500 -0.059 0.000 2.509 181 R HA 0.252 4.592 4.340 0.000 0.000 0.300 181 R C 0.820 177.069 176.300 -0.084 0.000 0.985 181 R CA -0.124 55.942 56.100 -0.056 0.000 1.092 181 R CB 0.293 30.575 30.300 -0.031 0.000 1.237 181 R HN 0.193 nan 8.270 nan 0.000 0.546 182 C N 0.753 119.977 119.300 -0.127 0.000 2.539 182 C HA 0.053 4.513 4.460 0.000 0.000 0.271 182 C C 0.942 175.908 174.990 -0.041 0.000 1.412 182 C CA 0.338 59.292 59.018 -0.106 0.000 1.729 182 C CB -0.871 26.799 27.740 -0.117 0.000 1.739 182 C HN 0.530 nan 8.230 nan 0.000 0.570 183 S N 1.358 117.035 115.700 -0.038 0.000 3.614 183 S HA -0.190 4.280 4.470 0.000 0.000 0.360 183 S C 0.214 174.797 174.600 -0.028 0.000 1.023 183 S CA 1.121 59.303 58.200 -0.031 0.000 1.114 183 S CB -1.147 62.041 63.200 -0.021 0.000 0.907 183 S HN 0.947 nan 8.310 nan 0.000 0.470 184 D N -0.204 120.179 120.400 -0.029 0.000 2.427 184 D HA 0.302 4.942 4.640 0.000 0.000 0.224 184 D C 0.363 176.635 176.300 -0.046 0.000 1.157 184 D CA -0.022 53.962 54.000 -0.026 0.000 0.828 184 D CB 0.121 40.916 40.800 -0.010 0.000 0.974 184 D HN 0.318 nan 8.370 nan 0.000 0.498 185 S N 0.743 116.405 115.700 -0.063 0.000 2.568 185 S HA 0.026 4.496 4.470 0.000 0.000 0.282 185 S C 0.922 175.472 174.600 -0.084 0.000 1.338 185 S CA -0.193 57.949 58.200 -0.096 0.000 1.045 185 S CB 0.695 63.825 63.200 -0.116 0.000 0.873 185 S HN 0.337 nan 8.310 nan 0.000 0.516 186 D N 1.820 122.160 120.400 -0.101 0.000 2.328 186 D HA 0.175 4.815 4.640 0.000 0.000 0.221 186 D C 1.203 177.459 176.300 -0.074 0.000 1.072 186 D CA 0.680 54.637 54.000 -0.072 0.000 0.850 186 D CB -0.529 40.235 40.800 -0.059 0.000 0.922 186 D HN 0.906 nan 8.370 nan 0.000 0.516 187 G N 0.008 108.751 108.800 -0.096 0.000 2.176 187 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 187 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 187 G C 0.469 175.308 174.900 -0.101 0.000 0.986 187 G CA 0.421 45.471 45.100 -0.084 0.000 0.643 187 G HN 0.432 nan 8.290 nan 0.000 0.522 188 L N -0.104 121.029 121.223 -0.150 0.000 2.746 188 L HA 0.848 5.188 4.340 0.000 0.000 0.230 188 L C 1.547 178.136 176.870 -0.469 0.000 1.034 188 L CA 1.515 56.258 54.840 -0.161 0.000 0.922 188 L CB -0.115 41.938 42.059 -0.011 0.000 1.496 188 L HN 0.827 nan 8.230 nan 0.000 0.498 189 A N 1.760 124.138 122.820 -0.737 0.000 2.409 189 A HA 0.596 4.916 4.320 0.000 0.000 0.262 189 A C -2.373 174.776 177.584 -0.725 0.000 1.113 189 A CA -0.988 50.244 52.037 -1.342 0.000 0.790 189 A CB -0.652 17.707 19.000 -1.068 0.000 1.046 189 A HN 0.185 nan 8.150 nan 0.000 0.496 190 P HA 0.109 nan 4.420 nan 0.000 0.268 190 P C -1.772 175.373 177.300 -0.259 0.000 1.205 190 P CA -1.097 61.753 63.100 -0.416 0.000 0.771 190 P CB 0.386 31.811 31.700 -0.458 0.000 0.858 191 P HA -0.170 nan 4.420 nan 0.000 0.223 191 P C 0.784 178.086 177.300 0.002 0.000 1.144 191 P CA 1.502 64.560 63.100 -0.070 0.000 0.783 191 P CB 0.190 31.858 31.700 -0.053 0.000 0.771 192 Q N -1.422 118.401 119.800 0.039 0.000 2.311 192 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 192 Q C 0.963 177.076 176.000 0.188 0.000 0.954 192 Q CA 0.462 56.339 55.803 0.125 0.000 0.885 192 Q CB -0.587 28.241 28.738 0.149 0.000 0.963 192 Q HN 0.557 nan 8.270 nan 0.000 0.471 193 H N 0.377 119.401 119.070 -0.076 0.000 2.848 193 H HA -0.025 4.532 4.556 0.000 0.000 0.317 193 H C 0.782 176.147 175.328 0.062 0.000 1.046 193 H CA -0.465 55.600 56.048 0.028 0.000 1.470 193 H CB 1.242 30.992 29.762 -0.019 0.000 1.483 193 H HN 0.118 nan 8.280 nan 0.000 0.548 194 L N 5.070 126.386 121.223 0.156 0.000 2.027 194 L HA 0.021 4.361 4.340 0.000 0.000 0.206 194 L C 0.566 177.441 176.870 0.008 0.000 1.074 194 L CA 1.610 56.497 54.840 0.078 0.000 0.745 194 L CB 0.134 42.233 42.059 0.067 0.000 0.898 194 L HN 0.486 nan 8.230 nan 0.000 0.433 195 I N 0.798 121.365 120.570 -0.005 0.000 2.331 195 I HA 0.282 4.452 4.170 0.000 0.000 0.292 195 I C -0.016 176.175 176.117 0.123 0.000 0.998 195 I CA -0.330 60.887 61.300 -0.138 0.000 1.267 195 I CB 0.954 38.803 38.000 -0.251 0.000 1.386 195 I HN 0.109 nan 8.210 nan 0.000 0.476 196 R N 4.346 124.909 120.500 0.106 0.000 2.854 196 R HA 0.755 5.095 4.340 0.000 0.000 0.271 196 R C -1.284 175.151 176.300 0.225 0.000 0.996 196 R CA -1.008 55.259 56.100 0.278 0.000 0.961 196 R CB 2.687 33.083 30.300 0.160 0.000 1.182 196 R HN 0.290 nan 8.270 nan 0.000 0.479 197 V N 1.845 121.876 119.914 0.195 0.000 2.435 197 V HA 0.207 4.327 4.120 0.000 0.000 0.290 197 V C -0.073 176.038 176.094 0.029 0.000 1.030 197 V CA -0.603 61.701 62.300 0.007 0.000 0.881 197 V CB 1.604 33.359 31.823 -0.112 0.000 0.983 197 V HN 0.668 nan 8.190 nan 0.000 0.445 198 E N 2.663 122.861 120.200 -0.004 0.000 2.313 198 E HA 0.442 4.792 4.350 0.000 0.000 0.272 198 E C 0.941 177.529 176.600 -0.019 0.000 1.038 198 E CA 0.186 56.589 56.400 0.004 0.000 0.863 198 E CB 1.214 30.918 29.700 0.007 0.000 1.060 198 E HN 1.028 nan 8.360 nan 0.000 0.402 199 G N 3.273 112.057 108.800 -0.026 0.000 2.421 199 G HA2 -0.281 3.679 3.960 0.000 0.000 0.300 199 G HA3 -0.281 3.679 3.960 0.000 0.000 0.300 199 G C -0.158 174.719 174.900 -0.038 0.000 0.974 199 G CA 0.561 45.638 45.100 -0.038 0.000 1.062 199 G HN 0.438 nan 8.290 nan 0.000 0.514 200 N N -0.354 118.327 118.700 -0.031 0.000 2.607 200 N HA 0.243 4.983 4.740 0.000 0.000 0.271 200 N C 1.251 176.745 175.510 -0.026 0.000 1.142 200 N CA -0.708 52.316 53.050 -0.043 0.000 0.810 200 N CB 0.828 39.273 38.487 -0.070 0.000 1.306 200 N HN 0.059 nan 8.380 nan 0.000 0.536 201 L N 1.884 123.092 121.223 -0.025 0.000 2.456 201 L HA 0.042 4.382 4.340 0.000 0.000 0.224 201 L C 1.723 178.584 176.870 -0.015 0.000 1.148 201 L CA 0.769 55.601 54.840 -0.013 0.000 0.825 201 L CB 0.033 42.082 42.059 -0.018 0.000 0.937 201 L HN 0.289 nan 8.230 nan 0.000 0.450 202 R N 0.109 120.591 120.500 -0.031 0.000 2.359 202 R HA 0.252 4.592 4.340 0.000 0.000 0.231 202 R C 0.703 176.974 176.300 -0.050 0.000 0.913 202 R CA -0.158 55.920 56.100 -0.037 0.000 1.075 202 R CB 0.242 30.514 30.300 -0.048 0.000 1.087 202 R HN 0.148 nan 8.270 nan 0.000 0.515 203 A N 1.976 124.766 122.820 -0.050 0.000 2.477 203 A HA 0.050 4.370 4.320 0.000 0.000 0.246 203 A C -0.136 177.384 177.584 -0.106 0.000 1.078 203 A CA 0.060 52.029 52.037 -0.113 0.000 0.770 203 A CB 0.309 19.238 19.000 -0.118 0.000 1.011 203 A HN 0.244 nan 8.150 nan 0.000 0.494 204 E N 1.550 121.628 120.200 -0.204 0.000 2.222 204 E HA 0.511 4.861 4.350 0.000 0.000 0.267 204 E C -1.892 174.538 176.600 -0.283 0.000 0.884 204 E CA -0.447 55.879 56.400 -0.124 0.000 0.764 204 E CB 1.012 30.672 29.700 -0.068 0.000 1.169 204 E HN 0.625 nan 8.360 nan 0.000 0.413 205 Y N 3.163 123.434 120.300 -0.048 0.000 2.331 205 Y HA 0.361 4.911 4.550 0.000 0.000 0.338 205 Y C -0.243 175.661 175.900 0.006 0.000 0.992 205 Y CA -0.848 57.218 58.100 -0.057 0.000 1.121 205 Y CB 1.467 39.748 38.460 -0.297 0.000 1.184 205 Y HN 0.432 nan 8.280 nan 0.000 0.469 206 L N 3.600 124.956 121.223 0.223 0.000 2.329 206 L HA 0.554 4.894 4.340 0.000 0.000 0.279 206 L C -1.306 175.736 176.870 0.287 0.000 1.014 206 L CA -0.403 54.552 54.840 0.193 0.000 0.814 206 L CB 1.477 43.600 42.059 0.106 0.000 1.257 206 L HN 0.543 nan 8.230 nan 0.000 0.424 207 D N 3.411 123.945 120.400 0.224 0.000 2.460 207 D HA 0.186 4.826 4.640 0.000 0.000 0.232 207 D C -0.938 175.453 176.300 0.151 0.000 1.079 207 D CA -0.167 53.989 54.000 0.260 0.000 0.864 207 D CB 0.839 41.792 40.800 0.255 0.000 1.048 207 D HN 0.469 nan 8.370 nan 0.000 0.523 208 D N 2.038 122.500 120.400 0.105 0.000 2.451 208 D HA -0.058 4.582 4.640 0.000 0.000 0.254 208 D C 1.459 177.686 176.300 -0.123 0.000 1.204 208 D CA 0.065 54.058 54.000 -0.011 0.000 0.896 208 D CB 0.795 41.572 40.800 -0.040 0.000 1.136 208 D HN 0.518 nan 8.370 nan 0.000 0.499 209 R N 3.255 123.685 120.500 -0.116 0.000 2.193 209 R HA -0.147 4.193 4.340 0.000 0.000 0.229 209 R C 0.822 176.867 176.300 -0.425 0.000 1.110 209 R CA 1.179 57.174 56.100 -0.175 0.000 0.988 209 R CB -0.162 30.095 30.300 -0.072 0.000 0.871 209 R HN 0.425 nan 8.270 nan 0.000 0.458 210 N N 0.130 118.590 118.700 -0.399 0.000 2.420 210 N HA -0.068 4.672 4.740 0.000 0.000 0.185 210 N C 1.407 176.550 175.510 -0.611 0.000 1.033 210 N CA 1.291 54.080 53.050 -0.434 0.000 0.879 210 N CB 0.248 38.610 38.487 -0.208 0.000 1.071 210 N HN 0.347 nan 8.380 nan 0.000 0.437 211 T N -2.253 112.058 114.554 -0.404 0.000 3.067 211 T HA 0.093 4.443 4.350 0.000 0.000 0.257 211 T C 0.444 175.075 174.700 -0.115 0.000 1.105 211 T CA 0.141 62.107 62.100 -0.223 0.000 1.104 211 T CB -0.234 68.588 68.868 -0.077 0.000 0.925 211 T HN 0.227 nan 8.240 nan 0.000 0.498 212 F N 0.207 120.175 119.950 0.029 0.000 2.748 212 F HA -0.183 4.344 4.527 0.000 0.000 0.370 212 F C 0.723 176.524 175.800 0.001 0.000 0.620 212 F CA 0.008 58.032 58.000 0.039 0.000 1.233 212 F CB -2.113 36.901 39.000 0.023 0.000 1.708 212 F HN 0.241 nan 8.300 nan 0.000 0.298 213 R N 0.211 120.758 120.500 0.078 0.000 2.641 213 R HA 0.422 4.762 4.340 0.000 0.000 0.269 213 R C 0.133 176.475 176.300 0.070 0.000 1.074 213 R CA -0.228 55.859 56.100 -0.022 0.000 1.133 213 R CB 0.425 30.709 30.300 -0.026 0.000 1.029 213 R HN 0.379 nan 8.270 nan 0.000 0.488 214 H N -0.365 118.639 119.070 -0.111 0.000 2.479 214 H HA 0.369 4.925 4.556 0.000 0.000 0.335 214 H C -0.170 175.090 175.328 -0.112 0.000 1.142 214 H CA -0.738 55.158 56.048 -0.253 0.000 1.234 214 H CB 1.748 31.047 29.762 -0.771 0.000 1.503 214 H HN 0.666 nan 8.280 nan 0.000 0.510 215 S N 1.252 117.051 115.700 0.165 0.000 2.588 215 S HA 0.467 4.937 4.470 0.000 0.000 0.269 215 S C -1.518 173.158 174.600 0.128 0.000 1.157 215 S CA -0.926 57.342 58.200 0.113 0.000 0.824 215 S CB 1.832 65.065 63.200 0.054 0.000 1.126 215 S HN 0.430 nan 8.310 nan 0.000 0.464 216 V N 1.025 120.938 119.914 -0.001 0.000 2.638 216 V HA 0.892 5.012 4.120 0.000 0.000 0.306 216 V C -1.123 174.889 176.094 -0.137 0.000 1.052 216 V CA -0.435 61.723 62.300 -0.236 0.000 0.885 216 V CB 1.449 33.050 31.823 -0.370 0.000 0.999 216 V HN 1.234 nan 8.190 nan 0.000 0.424 217 V N 7.402 127.204 119.914 -0.187 0.000 2.789 217 V HA 0.898 5.018 4.120 0.000 0.000 0.311 217 V C -0.877 175.149 176.094 -0.113 0.000 1.073 217 V CA 0.186 62.429 62.300 -0.094 0.000 0.921 217 V CB 2.286 34.073 31.823 -0.061 0.000 1.009 217 V HN 1.306 nan 8.190 nan 0.000 0.426 218 V N 3.475 123.345 119.914 -0.073 0.000 3.102 218 V HA 0.813 4.933 4.120 0.000 0.000 0.312 218 V C -2.943 173.120 176.094 -0.052 0.000 1.135 218 V CA -2.750 59.502 62.300 -0.080 0.000 1.022 218 V CB 1.853 33.614 31.823 -0.104 0.000 1.056 218 V HN 0.734 nan 8.190 nan 0.000 0.436 219 P HA 0.236 nan 4.420 nan 0.000 0.275 219 P C -1.379 175.900 177.300 -0.036 0.000 1.228 219 P CA 0.111 63.188 63.100 -0.037 0.000 0.786 219 P CB 0.116 31.784 31.700 -0.053 0.000 0.927 220 Y N 2.456 122.696 120.300 -0.099 0.000 2.377 220 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 220 Y C 0.051 175.892 175.900 -0.097 0.000 1.108 220 Y CA 0.149 58.187 58.100 -0.103 0.000 1.308 220 Y CB 0.508 38.892 38.460 -0.127 0.000 1.216 220 Y HN 0.369 nan 8.280 nan 0.000 0.518 221 E N 8.423 128.075 120.200 -0.913 0.000 2.158 221 E HA 0.338 4.688 4.350 0.000 0.000 0.271 221 E C -2.600 173.413 176.600 -0.978 0.000 0.911 221 E CA -2.300 53.698 56.400 -0.670 0.000 0.767 221 E CB 1.442 30.907 29.700 -0.391 0.000 1.120 221 E HN 0.511 nan 8.360 nan 0.000 0.405 222 P HA 0.085 nan 4.420 nan 0.000 0.272 222 P C -2.486 174.678 177.300 -0.226 0.000 1.230 222 P CA -1.089 61.862 63.100 -0.248 0.000 0.788 222 P CB -0.037 31.652 31.700 -0.017 0.000 0.949 223 P HA 0.007 nan 4.420 nan 0.000 0.266 223 P C -0.303 176.930 177.300 -0.112 0.000 1.193 223 P CA 0.437 63.445 63.100 -0.152 0.000 0.770 223 P CB 0.372 31.997 31.700 -0.126 0.000 0.836 224 E N 0.196 120.330 120.200 -0.110 0.000 2.322 224 E HA 0.243 4.593 4.350 0.000 0.000 0.257 224 E C -0.351 176.216 176.600 -0.055 0.000 1.155 224 E CA -1.087 55.266 56.400 -0.079 0.000 0.936 224 E CB 0.387 30.041 29.700 -0.077 0.000 1.130 224 E HN 0.087 nan 8.360 nan 0.000 0.465 225 V N 1.654 121.544 119.914 -0.040 0.000 2.557 225 V HA 0.108 4.228 4.120 0.000 0.000 0.301 225 V C 1.342 177.422 176.094 -0.022 0.000 1.026 225 V CA 1.922 64.206 62.300 -0.025 0.000 1.137 225 V CB -0.075 31.736 31.823 -0.020 0.000 0.917 225 V HN 1.048 nan 8.190 nan 0.000 0.484 226 G N 4.060 112.852 108.800 -0.013 0.000 2.217 226 G HA2 -0.227 3.733 3.960 0.000 0.000 0.246 226 G HA3 -0.227 3.733 3.960 0.000 0.000 0.246 226 G C 0.347 175.242 174.900 -0.009 0.000 0.990 226 G CA 0.179 45.276 45.100 -0.006 0.000 0.627 226 G HN 0.750 nan 8.290 nan 0.000 0.522 227 S N 0.215 115.897 115.700 -0.030 0.000 2.593 227 S HA 0.600 5.070 4.470 0.000 0.000 0.297 227 S C 0.222 174.786 174.600 -0.060 0.000 1.112 227 S CA -0.438 57.730 58.200 -0.055 0.000 1.043 227 S CB 1.705 64.846 63.200 -0.099 0.000 1.054 227 S HN 0.198 nan 8.310 nan 0.000 0.516 228 D N 0.418 120.770 120.400 -0.080 0.000 2.417 228 D HA 0.179 4.819 4.640 0.000 0.000 0.207 228 D C 0.572 176.653 176.300 -0.364 0.000 1.075 228 D CA 0.380 54.347 54.000 -0.055 0.000 0.851 228 D CB 0.295 41.212 40.800 0.196 0.000 0.976 228 D HN 0.607 nan 8.370 nan 0.000 0.505 229 C N -1.657 117.287 119.300 -0.593 0.000 3.285 229 C HA 0.804 5.264 4.460 0.000 0.000 0.320 229 C C -0.219 174.464 174.990 -0.512 0.000 1.411 229 C CA -0.632 57.865 59.018 -0.867 0.000 1.429 229 C CB 1.588 28.183 27.740 -1.908 0.000 1.812 229 C HN -0.043 nan 8.230 nan 0.000 0.454 230 T N 1.537 115.814 114.554 -0.461 0.000 2.856 230 T HA 0.710 5.060 4.350 0.000 0.000 0.283 230 T C -0.399 174.098 174.700 -0.338 0.000 1.008 230 T CA 0.028 61.923 62.100 -0.342 0.000 0.997 230 T CB 1.603 70.268 68.868 -0.338 0.000 0.992 230 T HN 0.891 nan 8.240 nan 0.000 0.454 231 T N 3.174 117.546 114.554 -0.303 0.000 2.829 231 T HA 0.628 4.978 4.350 0.000 0.000 0.280 231 T C -0.296 174.166 174.700 -0.398 0.000 0.999 231 T CA -0.505 61.384 62.100 -0.352 0.000 0.983 231 T CB 0.750 69.402 68.868 -0.360 0.000 0.968 231 T HN 0.394 nan 8.240 nan 0.000 0.446 232 I N 2.409 122.714 120.570 -0.443 0.000 2.441 232 I HA 0.361 4.531 4.170 0.000 0.000 0.295 232 I C -0.496 175.220 176.117 -0.668 0.000 0.994 232 I CA -0.934 60.060 61.300 -0.510 0.000 1.144 232 I CB 1.554 39.224 38.000 -0.549 0.000 1.314 232 I HN 0.654 nan 8.210 nan 0.000 0.445 233 H N 5.106 123.962 119.070 -0.357 0.000 2.581 233 H HA 0.421 4.977 4.556 0.000 0.000 0.308 233 H C -1.248 173.927 175.328 -0.256 0.000 1.040 233 H CA -0.197 55.728 56.048 -0.206 0.000 1.231 233 H CB 0.647 30.344 29.762 -0.109 0.000 1.396 233 H HN 0.315 nan 8.280 nan 0.000 0.467 234 Y N 1.311 121.658 120.300 0.079 0.000 2.453 234 Y HA 0.341 4.891 4.550 0.000 0.000 0.326 234 Y C 0.334 176.252 175.900 0.029 0.000 1.186 234 Y CA -0.725 57.382 58.100 0.012 0.000 1.200 234 Y CB 1.327 39.762 38.460 -0.042 0.000 1.247 234 Y HN 0.601 nan 8.280 nan 0.000 0.482 235 N N 0.226 118.997 118.700 0.119 0.000 2.249 235 N HA 0.352 5.092 4.740 0.000 0.000 0.296 235 N C -2.060 173.390 175.510 -0.099 0.000 1.051 235 N CA -0.795 52.299 53.050 0.074 0.000 0.815 235 N CB 1.641 40.159 38.487 0.051 0.000 1.487 235 N HN 0.411 nan 8.380 nan 0.000 0.475 236 Y N 1.645 121.966 120.300 0.036 0.000 2.331 236 Y HA 0.292 4.842 4.550 -0.000 0.000 0.338 236 Y C 0.728 176.574 175.900 -0.090 0.000 0.992 236 Y CA -0.725 57.366 58.100 -0.014 0.000 1.121 236 Y CB 1.272 39.715 38.460 -0.027 0.000 1.184 236 Y HN 0.442 nan 8.280 nan 0.000 0.469 237 M N 1.979 121.572 119.600 -0.011 0.000 2.453 237 M HA 0.204 4.684 4.480 0.000 0.000 0.239 237 M C -0.630 175.490 176.300 -0.299 0.000 1.151 237 M CA 0.210 55.428 55.300 -0.137 0.000 0.989 237 M CB -0.678 31.870 32.600 -0.087 0.000 1.548 237 M HN 0.520 nan 8.290 nan 0.000 0.479 238 C N -0.644 118.524 119.300 -0.219 0.000 3.086 238 C HA 0.554 5.014 4.460 0.000 0.000 0.311 238 C C -0.542 174.380 174.990 -0.113 0.000 1.260 238 C CA -0.976 57.915 59.018 -0.212 0.000 1.426 238 C CB 1.635 29.395 27.740 0.032 0.000 1.826 238 C HN 0.402 nan 8.230 nan 0.000 0.474 239 Y N 1.177 121.509 120.300 0.053 0.000 2.301 239 Y HA 0.175 4.725 4.550 -0.000 0.000 0.328 239 Y C 1.750 177.691 175.900 0.069 0.000 1.242 239 Y CA 0.436 58.577 58.100 0.068 0.000 1.323 239 Y CB 0.857 39.375 38.460 0.097 0.000 1.266 239 Y HN 0.736 nan 8.280 nan 0.000 0.527 240 S N 0.171 116.007 115.700 0.227 0.000 2.399 240 S HA -0.180 4.290 4.470 0.000 0.000 0.231 240 S C 1.860 176.541 174.600 0.133 0.000 1.022 240 S CA 1.545 59.825 58.200 0.134 0.000 0.983 240 S CB -0.397 62.847 63.200 0.074 0.000 0.803 240 S HN 0.776 nan 8.310 nan 0.000 0.480 241 S N -0.212 115.575 115.700 0.145 0.000 2.603 241 S HA 0.087 4.557 4.470 0.000 0.000 0.220 241 S C 0.661 175.329 174.600 0.113 0.000 0.967 241 S CA -0.333 57.921 58.200 0.090 0.000 0.920 241 S CB -0.875 62.342 63.200 0.028 0.000 0.773 241 S HN 0.388 nan 8.310 nan 0.000 0.529 242 C N 4.680 124.095 119.300 0.192 0.000 2.517 242 C HA 0.198 4.658 4.460 0.000 0.000 0.403 242 C C 0.893 175.960 174.990 0.128 0.000 1.467 242 C CA -0.397 58.743 59.018 0.202 0.000 1.542 242 C CB -1.378 26.541 27.740 0.298 0.000 2.482 242 C HN 0.539 nan 8.230 nan 0.000 0.610 243 M N 3.328 122.984 119.600 0.092 0.000 2.239 243 M HA 0.240 4.720 4.480 0.000 0.000 0.348 243 M C 1.424 177.763 176.300 0.065 0.000 1.239 243 M CA 0.857 56.190 55.300 0.056 0.000 1.114 243 M CB -0.585 32.034 32.600 0.031 0.000 1.641 243 M HN 1.072 nan 8.290 nan 0.000 0.453 244 G N 2.123 110.949 108.800 0.044 0.000 2.205 244 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 244 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 244 G C 0.479 175.419 174.900 0.067 0.000 0.980 244 G CA 0.485 45.613 45.100 0.046 0.000 0.632 244 G HN 1.045 nan 8.290 nan 0.000 0.533 245 G N -1.059 107.796 108.800 0.091 0.000 3.414 245 G HA2 0.552 4.512 3.960 0.000 0.000 0.196 245 G HA3 0.552 4.512 3.960 0.000 0.000 0.196 245 G C 1.315 176.300 174.900 0.142 0.000 1.486 245 G CA 0.384 45.560 45.100 0.127 0.000 0.811 245 G HN 0.223 nan 8.290 nan 0.000 0.704 246 M N -0.217 119.495 119.600 0.186 0.000 2.202 246 M HA -0.008 4.472 4.480 0.000 0.000 0.262 246 M C 1.023 177.374 176.300 0.085 0.000 1.063 246 M CA 1.224 56.670 55.300 0.243 0.000 1.097 246 M CB -0.386 32.351 32.600 0.228 0.000 1.382 246 M HN 0.522 nan 8.290 nan 0.000 0.413 247 N N 0.904 119.640 118.700 0.061 0.000 2.727 247 N HA -0.217 4.523 4.740 0.000 0.000 0.249 247 N C -0.404 175.096 175.510 -0.017 0.000 1.048 247 N CA 0.834 53.886 53.050 0.004 0.000 0.714 247 N CB -0.459 37.994 38.487 -0.058 0.000 0.959 247 N HN 0.447 nan 8.380 nan 0.000 0.544 248 R N -3.480 117.034 120.500 0.023 0.000 3.922 248 R HA -0.244 4.096 4.340 0.000 0.000 0.447 248 R C -0.508 175.796 176.300 0.006 0.000 1.035 248 R CA 1.484 57.594 56.100 0.016 0.000 1.289 248 R CB -1.221 29.080 30.300 0.002 0.000 1.906 248 R HN 0.435 nan 8.270 nan 0.000 0.540 249 R N 2.197 122.691 120.500 -0.010 0.000 2.340 249 R HA 0.228 4.568 4.340 0.000 0.000 0.300 249 R C -2.015 174.355 176.300 0.117 0.000 1.069 249 R CA -1.513 54.580 56.100 -0.012 0.000 0.984 249 R CB 0.491 30.645 30.300 -0.243 0.000 1.003 249 R HN -0.028 nan 8.270 nan 0.000 0.459 250 P HA 0.093 nan 4.420 nan 0.000 0.275 250 P C -0.522 176.847 177.300 0.114 0.000 1.228 250 P CA -0.009 63.129 63.100 0.065 0.000 0.786 250 P CB 0.748 32.462 31.700 0.024 0.000 0.927 251 I N -0.937 119.639 120.570 0.010 0.000 2.957 251 I HA 0.620 4.790 4.170 0.000 0.000 0.310 251 I C -1.134 174.946 176.117 -0.062 0.000 1.063 251 I CA -1.533 59.739 61.300 -0.046 0.000 1.033 251 I CB 1.733 39.649 38.000 -0.140 0.000 1.230 251 I HN -0.003 nan 8.210 nan 0.000 0.447 252 L N 1.877 123.068 121.223 -0.054 0.000 2.342 252 L HA 0.622 4.962 4.340 0.000 0.000 0.271 252 L C -0.195 176.662 176.870 -0.022 0.000 1.008 252 L CA -0.098 54.722 54.840 -0.033 0.000 0.818 252 L CB 1.981 44.037 42.059 -0.005 0.000 1.296 252 L HN 0.719 nan 8.230 nan 0.000 0.427 253 T N 3.948 118.505 114.554 0.005 0.000 2.779 253 T HA 0.643 4.993 4.350 0.000 0.000 0.280 253 T C -0.154 174.565 174.700 0.031 0.000 0.987 253 T CA -0.175 61.941 62.100 0.026 0.000 0.966 253 T CB 0.660 69.572 68.868 0.073 0.000 0.933 253 T HN 0.255 nan 8.240 nan 0.000 0.442 254 I N 4.462 125.045 120.570 0.022 0.000 2.354 254 I HA 0.410 4.580 4.170 0.000 0.000 0.292 254 I C -0.450 175.704 176.117 0.061 0.000 0.989 254 I CA -0.847 60.484 61.300 0.053 0.000 1.188 254 I CB 1.194 39.219 38.000 0.043 0.000 1.342 254 I HN 0.333 nan 8.210 nan 0.000 0.457 255 I N 5.100 125.744 120.570 0.123 0.000 2.362 255 I HA 0.297 4.467 4.170 0.000 0.000 0.289 255 I C 0.198 176.448 176.117 0.223 0.000 0.994 255 I CA -0.197 61.205 61.300 0.171 0.000 1.158 255 I CB 1.473 39.621 38.000 0.246 0.000 1.315 255 I HN 0.476 nan 8.210 nan 0.000 0.451 256 T N 6.905 121.522 114.554 0.106 0.000 2.856 256 T HA 0.587 4.937 4.350 0.000 0.000 0.283 256 T C -0.964 173.619 174.700 -0.196 0.000 1.008 256 T CA -0.496 61.606 62.100 0.004 0.000 0.997 256 T CB 1.305 70.179 68.868 0.011 0.000 0.992 256 T HN 0.355 nan 8.240 nan 0.000 0.454 257 L N 4.686 125.625 121.223 -0.474 0.000 2.275 257 L HA 0.603 4.943 4.340 0.000 0.000 0.288 257 L C -0.331 176.367 176.870 -0.285 0.000 1.046 257 L CA 0.178 54.653 54.840 -0.609 0.000 0.805 257 L CB 0.810 42.180 42.059 -1.149 0.000 1.193 257 L HN 0.740 nan 8.230 nan 0.000 0.426 258 E N 2.113 122.197 120.200 -0.193 0.000 2.312 258 E HA 0.369 4.719 4.350 0.000 0.000 0.267 258 E C -1.282 175.260 176.600 -0.098 0.000 0.894 258 E CA -0.931 55.406 56.400 -0.105 0.000 0.773 258 E CB 1.612 31.272 29.700 -0.066 0.000 1.241 258 E HN 0.681 nan 8.360 nan 0.000 0.432 259 D N -0.172 120.193 120.400 -0.058 0.000 2.447 259 D HA -0.025 4.615 4.640 0.000 0.000 0.265 259 D C 1.006 177.281 176.300 -0.042 0.000 1.250 259 D CA -0.380 53.589 54.000 -0.053 0.000 1.046 259 D CB 0.363 41.151 40.800 -0.021 0.000 1.095 259 D HN 0.344 nan 8.370 nan 0.000 0.555 260 S N -1.161 114.518 115.700 -0.035 0.000 2.469 260 S HA -0.148 4.322 4.470 0.000 0.000 0.238 260 S C 1.555 176.142 174.600 -0.021 0.000 0.998 260 S CA 0.887 59.070 58.200 -0.028 0.000 0.957 260 S CB -0.573 62.613 63.200 -0.023 0.000 0.764 260 S HN 0.371 nan 8.310 nan 0.000 0.514 261 S N 0.239 115.928 115.700 -0.018 0.000 2.548 261 S HA 0.466 4.936 4.470 0.000 0.000 0.215 261 S C 1.396 175.987 174.600 -0.015 0.000 0.976 261 S CA 0.344 58.536 58.200 -0.014 0.000 0.908 261 S CB 0.170 63.365 63.200 -0.009 0.000 0.781 261 S HN 1.055 nan 8.310 nan 0.000 0.519 262 G N 2.102 110.891 108.800 -0.019 0.000 2.157 262 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 262 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 262 G C -0.227 174.664 174.900 -0.016 0.000 0.982 262 G CA -0.537 44.551 45.100 -0.020 0.000 0.650 262 G HN 0.431 nan 8.290 nan 0.000 0.527 263 N N 0.195 118.889 118.700 -0.011 0.000 2.525 263 N HA 0.358 5.098 4.740 0.000 0.000 0.271 263 N C 0.355 175.869 175.510 0.007 0.000 1.194 263 N CA -0.359 52.690 53.050 -0.001 0.000 0.964 263 N CB 1.509 40.000 38.487 0.007 0.000 1.126 263 N HN 0.332 nan 8.380 nan 0.000 0.452 264 L N 2.355 123.591 121.223 0.021 0.000 2.462 264 L HA 0.039 4.379 4.340 0.000 0.000 0.272 264 L C 0.682 177.628 176.870 0.127 0.000 1.166 264 L CA 0.621 55.495 54.840 0.057 0.000 0.880 264 L CB 0.085 42.176 42.059 0.053 0.000 1.142 264 L HN 0.558 nan 8.230 nan 0.000 0.473 265 L N 4.401 125.683 121.223 0.098 0.000 2.653 265 L HA 0.510 4.850 4.340 0.000 0.000 0.230 265 L C 0.844 177.747 176.870 0.056 0.000 1.055 265 L CA 0.290 55.198 54.840 0.113 0.000 0.880 265 L CB 0.284 42.349 42.059 0.010 0.000 1.195 265 L HN 0.784 nan 8.230 nan 0.000 0.492 266 G N 0.078 108.881 108.800 0.006 0.000 2.673 266 G HA2 0.582 4.542 3.960 0.000 0.000 0.292 266 G HA3 0.582 4.542 3.960 0.000 0.000 0.292 266 G C -1.904 173.095 174.900 0.164 0.000 1.450 266 G CA -0.449 44.658 45.100 0.012 0.000 0.837 266 G HN -0.099 nan 8.290 nan 0.000 0.505 267 R N 0.513 121.246 120.500 0.389 0.000 2.604 267 R HA 0.569 4.909 4.340 0.000 0.000 0.270 267 R C -2.354 174.160 176.300 0.356 0.000 1.052 267 R CA -0.615 55.703 56.100 0.363 0.000 0.902 267 R CB 2.534 32.994 30.300 0.267 0.000 1.233 267 R HN 0.591 nan 8.270 nan 0.000 0.455 268 D N 0.491 121.078 120.400 0.311 0.000 2.596 268 D HA 0.544 5.184 4.640 0.000 0.000 0.262 268 D C -1.651 174.746 176.300 0.162 0.000 1.210 268 D CA 0.032 54.143 54.000 0.186 0.000 0.873 268 D CB 2.469 43.316 40.800 0.078 0.000 1.408 268 D HN 0.600 nan 8.370 nan 0.000 0.441 269 S N -0.123 115.657 115.700 0.133 0.000 2.615 269 S HA 0.833 5.303 4.470 0.000 0.000 0.269 269 S C -1.270 173.399 174.600 0.114 0.000 1.161 269 S CA -0.860 57.409 58.200 0.115 0.000 0.817 269 S CB 1.233 64.484 63.200 0.086 0.000 1.131 269 S HN 0.752 nan 8.310 nan 0.000 0.467 270 L N -1.836 119.437 121.223 0.084 0.000 2.622 270 L HA 0.764 5.104 4.340 0.000 0.000 0.258 270 L C -0.849 176.016 176.870 -0.009 0.000 0.996 270 L CA -0.997 53.877 54.840 0.056 0.000 0.858 270 L CB 1.623 43.723 42.059 0.069 0.000 1.449 270 L HN 0.899 nan 8.230 nan 0.000 0.411 271 E N 0.864 121.027 120.200 -0.061 0.000 2.319 271 E HA 0.663 5.013 4.350 0.000 0.000 0.268 271 E C -1.543 174.928 176.600 -0.214 0.000 1.050 271 E CA -0.711 55.616 56.400 -0.121 0.000 0.878 271 E CB 1.923 31.540 29.700 -0.139 0.000 1.066 271 E HN 0.540 nan 8.360 nan 0.000 0.406 272 V N 3.818 123.576 119.914 -0.259 0.000 2.760 272 V HA 0.437 4.557 4.120 0.000 0.000 0.309 272 V C -0.606 175.257 176.094 -0.384 0.000 1.077 272 V CA -0.795 61.273 62.300 -0.388 0.000 0.910 272 V CB 1.888 33.403 31.823 -0.512 0.000 1.008 272 V HN 0.689 nan 8.190 nan 0.000 0.424 273 R N 3.117 123.344 120.500 -0.454 0.000 2.476 273 R HA 0.738 5.078 4.340 0.000 0.000 0.305 273 R C -1.861 174.334 176.300 -0.175 0.000 0.965 273 R CA -0.397 55.524 56.100 -0.298 0.000 0.867 273 R CB 1.952 32.035 30.300 -0.361 0.000 1.176 273 R HN 0.538 nan 8.270 nan 0.000 0.447 274 V N 5.406 125.277 119.914 -0.072 0.000 2.350 274 V HA 0.418 4.538 4.120 0.000 0.000 0.276 274 V C 0.165 176.397 176.094 0.230 0.000 1.028 274 V CA -0.472 61.845 62.300 0.029 0.000 0.860 274 V CB 0.517 32.339 31.823 -0.001 0.000 0.990 274 V HN 0.990 nan 8.190 nan 0.000 0.453 275 C N 2.494 121.963 119.300 0.282 0.000 3.323 275 C HA 0.879 5.339 4.460 0.000 0.000 0.324 275 C C 1.433 176.607 174.990 0.307 0.000 1.428 275 C CA -0.185 59.014 59.018 0.301 0.000 1.368 275 C CB 1.335 29.186 27.740 0.185 0.000 1.731 275 C HN 0.854 nan 8.230 nan 0.000 0.455 276 A N -0.619 122.292 122.820 0.151 0.000 1.929 276 A HA 0.138 4.458 4.320 0.000 0.000 0.216 276 A C 1.125 178.775 177.584 0.110 0.000 1.176 276 A CA 1.798 53.912 52.037 0.128 0.000 0.628 276 A CB -0.515 18.480 19.000 -0.009 0.000 0.816 276 A HN 1.442 nan 8.150 nan 0.000 0.444 277 C N 0.064 119.415 119.300 0.085 0.000 3.002 277 C HA 0.569 5.029 4.460 0.000 0.000 0.248 277 C C -1.834 173.189 174.990 0.055 0.000 1.153 277 C CA -1.642 57.411 59.018 0.059 0.000 1.502 277 C CB 0.155 27.911 27.740 0.026 0.000 1.805 277 C HN 0.312 nan 8.230 nan 0.000 0.450 278 P HA -0.057 nan 4.420 nan 0.000 0.216 278 P C 1.625 178.867 177.300 -0.098 0.000 1.150 278 P CA 1.952 65.102 63.100 0.083 0.000 0.843 278 P CB 0.160 31.948 31.700 0.147 0.000 0.787 279 G N -0.124 108.637 108.800 -0.066 0.000 2.421 279 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 279 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 279 G C 1.754 176.558 174.900 -0.159 0.000 1.171 279 G CA 0.648 45.680 45.100 -0.114 0.000 0.775 279 G HN 0.213 nan 8.290 nan 0.000 0.543 280 R N 0.304 120.742 120.500 -0.104 0.000 2.075 280 R HA -0.080 4.260 4.340 0.000 0.000 0.232 280 R C 1.997 178.214 176.300 -0.139 0.000 1.126 280 R CA 1.736 57.779 56.100 -0.095 0.000 0.963 280 R CB -0.307 29.966 30.300 -0.046 0.000 0.858 280 R HN 0.184 nan 8.270 nan 0.000 0.435 281 D N -0.019 120.293 120.400 -0.146 0.000 2.144 281 D HA -0.165 4.475 4.640 0.000 0.000 0.200 281 D C 1.921 177.952 176.300 -0.449 0.000 0.978 281 D CA 1.004 54.921 54.000 -0.138 0.000 0.833 281 D CB -0.225 40.628 40.800 0.088 0.000 0.961 281 D HN 0.270 nan 8.370 nan 0.000 0.470 282 R N 0.756 120.666 120.500 -0.984 0.000 2.073 282 R HA -0.060 4.280 4.340 0.000 0.000 0.234 282 R C 2.220 178.229 176.300 -0.486 0.000 1.134 282 R CA 1.086 56.418 56.100 -1.281 0.000 0.952 282 R CB 0.051 29.659 30.300 -1.152 0.000 0.850 282 R HN 0.022 nan 8.270 nan 0.000 0.433 283 R N -0.582 119.726 120.500 -0.320 0.000 2.091 283 R HA -0.091 4.250 4.340 0.000 0.000 0.238 283 R C 2.261 178.487 176.300 -0.123 0.000 1.136 283 R CA 2.273 58.269 56.100 -0.173 0.000 0.959 283 R CB -0.318 29.907 30.300 -0.125 0.000 0.856 283 R HN 0.296 nan 8.270 nan 0.000 0.437 284 T N 0.443 114.928 114.554 -0.115 0.000 2.777 284 T HA -0.117 4.233 4.350 0.000 0.000 0.266 284 T C 1.456 176.134 174.700 -0.037 0.000 1.040 284 T CA 1.297 63.361 62.100 -0.060 0.000 1.141 284 T CB -0.085 68.760 68.868 -0.038 0.000 0.868 284 T HN 0.372 nan 8.240 nan 0.000 0.444 285 E N 0.875 121.056 120.200 -0.033 0.000 2.106 285 E HA -0.102 4.248 4.350 0.000 0.000 0.192 285 E C 2.320 178.923 176.600 0.003 0.000 0.984 285 E CA 0.827 57.244 56.400 0.029 0.000 0.806 285 E CB -0.053 29.741 29.700 0.155 0.000 0.750 285 E HN 0.597 nan 8.360 nan 0.000 0.458 286 E N 0.637 120.813 120.200 -0.040 0.000 2.150 286 E HA -0.191 4.159 4.350 0.000 0.000 0.193 286 E C 1.953 178.535 176.600 -0.030 0.000 0.985 286 E CA 0.723 57.101 56.400 -0.038 0.000 0.814 286 E CB 0.073 29.734 29.700 -0.065 0.000 0.752 286 E HN 0.078 nan 8.360 nan 0.000 0.466 287 E N 1.573 121.752 120.200 -0.035 0.000 2.047 287 E HA -0.167 4.183 4.350 0.000 0.000 0.191 287 E C 1.594 178.185 176.600 -0.015 0.000 0.987 287 E CA 1.272 57.657 56.400 -0.026 0.000 0.799 287 E CB -0.151 29.532 29.700 -0.028 0.000 0.752 287 E HN 0.085 nan 8.360 nan 0.000 0.449 288 N N 0.079 118.773 118.700 -0.010 0.000 2.289 288 N HA -0.132 4.608 4.740 0.000 0.000 0.184 288 N C 1.593 177.102 175.510 -0.000 0.000 1.016 288 N CA 0.949 53.997 53.050 -0.002 0.000 0.872 288 N CB -0.326 38.164 38.487 0.005 0.000 0.973 288 N HN 0.237 nan 8.380 nan 0.000 0.433 289 L N 0.697 121.920 121.223 -0.001 0.000 2.109 289 L HA 0.047 4.387 4.340 0.000 0.000 0.207 289 L C 1.232 178.099 176.870 -0.004 0.000 1.086 289 L CA 1.042 55.881 54.840 -0.001 0.000 0.760 289 L CB -0.228 41.830 42.059 -0.002 0.000 0.910 289 L HN 0.014 nan 8.230 nan 0.000 0.437 290 R N 0.000 120.495 120.500 -0.008 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 290 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535