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 3mxo_1_B DATA FIRST_RESID 88 DATA SEQUENCE SMDHYKAKAT RHIFLIRHSQ YHVDGSLEKD RTLTPLGREQ AELTGLRLAS DATA SEQUENCE LGLKFNKIVH SSMTRAIETT DIISRHLPGV CKVSTDLLRE GAXXXXXXXX DATA SEQUENCE XXXKPEAVQY YEDGARIEAA FRNYIHRADA RQEEDSYEIF ICHANVIRYI DATA SEQUENCE VCRALQFPPE GWLRLSLNNG SITHLVIRPN GRVALRTLGD TGFMPPDKIT DATA SEQUENCE RS 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 88 S HA 0.000 nan 4.470 nan 0.000 0.327 88 S C 0.000 174.547 174.600 -0.088 0.000 1.055 88 S CA 0.000 58.122 58.200 -0.131 0.000 1.107 88 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 89 M N 1.861 121.422 119.600 -0.066 0.000 2.263 89 M HA 0.425 4.918 4.480 0.022 0.000 0.295 89 M C -1.627 174.729 176.300 0.093 0.000 1.028 89 M CA -0.580 54.747 55.300 0.045 0.000 0.921 89 M CB 1.968 34.581 32.600 0.022 0.000 1.601 89 M HN 0.668 nan 8.290 nan 0.000 0.440 90 D N 1.359 121.815 120.400 0.094 0.000 2.372 90 D HA 0.165 4.818 4.640 0.022 0.000 0.243 90 D C 0.107 176.506 176.300 0.166 0.000 1.121 90 D CA 0.700 54.663 54.000 -0.061 0.000 0.898 90 D CB 0.383 41.060 40.800 -0.205 0.000 1.202 90 D HN 0.723 nan 8.370 nan 0.000 0.428 91 H N -1.212 117.982 119.070 0.207 0.000 2.791 91 H HA -0.264 4.305 4.556 0.022 0.000 0.302 91 H C -0.832 174.611 175.328 0.191 0.000 1.198 91 H CA 0.556 56.718 56.048 0.191 0.000 1.145 91 H CB -2.059 27.821 29.762 0.196 0.000 1.385 91 H HN 0.357 nan 8.280 nan 0.000 0.409 92 Y N 1.211 121.546 120.300 0.059 0.000 2.352 92 Y HA 0.527 5.093 4.550 0.026 0.000 0.339 92 Y C -0.416 175.432 175.900 -0.086 0.000 0.992 92 Y CA -1.154 56.870 58.100 -0.126 0.000 1.100 92 Y CB 1.220 39.591 38.460 -0.149 0.000 1.192 92 Y HN 0.176 nan 8.280 nan 0.000 0.458 93 K N 5.300 125.356 120.400 -0.572 0.000 2.615 93 K HA 0.792 5.125 4.320 0.022 0.000 0.249 93 K C -1.962 174.298 176.600 -0.567 0.000 0.977 93 K CA -0.515 55.536 56.287 -0.394 0.000 0.833 93 K CB 1.128 33.525 32.500 -0.171 0.000 1.208 93 K HN 0.787 nan 8.250 nan 0.000 0.443 94 A N 3.225 125.790 122.820 -0.425 0.000 2.387 94 A HA 0.485 4.818 4.320 0.022 0.000 0.303 94 A C -0.133 177.385 177.584 -0.110 0.000 1.145 94 A CA -0.658 51.205 52.037 -0.290 0.000 0.801 94 A CB 1.367 20.257 19.000 -0.184 0.000 1.342 94 A HN 0.828 nan 8.150 nan 0.000 0.440 95 K N -0.365 119.990 120.400 -0.074 0.000 2.356 95 K HA 0.446 4.779 4.320 0.022 0.000 0.195 95 K C 0.404 176.996 176.600 -0.013 0.000 1.037 95 K CA 1.057 57.320 56.287 -0.039 0.000 1.014 95 K CB 0.454 32.933 32.500 -0.035 0.000 0.815 95 K HN 0.765 nan 8.250 nan 0.000 0.507 96 A N 0.115 122.933 122.820 -0.004 0.000 2.581 96 A HA 0.424 4.757 4.320 0.022 0.000 0.290 96 A C -0.880 176.708 177.584 0.005 0.000 1.119 96 A CA -0.756 51.285 52.037 0.007 0.000 0.670 96 A CB 0.850 19.857 19.000 0.013 0.000 1.280 96 A HN -0.033 nan 8.150 nan 0.000 0.425 97 T N 1.395 115.943 114.554 -0.011 0.000 2.930 97 T HA 0.395 4.758 4.350 0.022 0.000 0.306 97 T C 0.062 174.699 174.700 -0.105 0.000 1.045 97 T CA 0.484 62.544 62.100 -0.067 0.000 1.134 97 T CB -0.051 68.768 68.868 -0.081 0.000 0.961 97 T HN 0.488 nan 8.240 nan 0.000 0.545 98 R N 1.961 122.368 120.500 -0.156 0.000 2.437 98 R HA 0.324 4.677 4.340 0.022 0.000 0.310 98 R C -0.554 175.594 176.300 -0.252 0.000 0.955 98 R CA -0.763 55.259 56.100 -0.130 0.000 0.851 98 R CB 1.247 31.543 30.300 -0.006 0.000 1.161 98 R HN 0.675 nan 8.270 nan 0.000 0.446 99 H N 4.160 123.159 119.070 -0.119 0.000 2.556 99 H HA 0.285 4.852 4.556 0.018 0.000 0.310 99 H C -0.220 175.143 175.328 0.058 0.000 1.057 99 H CA -0.434 55.601 56.048 -0.022 0.000 1.264 99 H CB 1.372 31.164 29.762 0.050 0.000 1.404 99 H HN 0.242 nan 8.280 nan 0.000 0.462 100 I N 4.894 125.493 120.570 0.048 0.000 2.355 100 I HA 0.164 4.347 4.170 0.022 0.000 0.288 100 I C -0.305 175.794 176.117 -0.029 0.000 0.999 100 I CA -0.518 60.872 61.300 0.149 0.000 1.163 100 I CB 0.378 38.451 38.000 0.121 0.000 1.316 100 I HN 0.354 nan 8.210 nan 0.000 0.454 101 F N 6.621 126.728 119.950 0.261 0.000 2.361 101 F HA 0.449 4.989 4.527 0.022 0.000 0.364 101 F C 0.108 176.015 175.800 0.177 0.000 1.117 101 F CA -0.551 57.548 58.000 0.164 0.000 1.071 101 F CB 1.166 40.205 39.000 0.065 0.000 1.188 101 F HN 0.177 nan 8.300 nan 0.000 0.464 102 L N 5.536 126.911 121.223 0.255 0.000 2.262 102 L HA 0.468 4.821 4.340 0.022 0.000 0.288 102 L C -0.760 176.203 176.870 0.154 0.000 1.035 102 L CA -0.577 54.380 54.840 0.195 0.000 0.820 102 L CB 0.721 42.842 42.059 0.103 0.000 1.204 102 L HN 0.417 nan 8.230 nan 0.000 0.424 103 I N 3.692 124.341 120.570 0.131 0.000 2.339 103 I HA 0.320 4.503 4.170 0.022 0.000 0.290 103 I C 0.393 176.544 176.117 0.057 0.000 0.994 103 I CA -0.217 61.137 61.300 0.090 0.000 1.191 103 I CB 1.470 39.501 38.000 0.052 0.000 1.343 103 I HN 0.498 nan 8.210 nan 0.000 0.458 104 R N 5.115 125.629 120.500 0.024 0.000 2.438 104 R HA 0.231 4.584 4.340 0.022 0.000 0.287 104 R C -0.220 176.025 176.300 -0.091 0.000 1.077 104 R CA -0.527 55.530 56.100 -0.071 0.000 1.034 104 R CB 0.451 30.681 30.300 -0.118 0.000 0.993 104 R HN 0.754 nan 8.270 nan 0.000 0.459 105 H N 0.643 119.757 119.070 0.073 0.000 2.913 105 H HA 0.092 4.663 4.556 0.025 0.000 0.365 105 H C -0.347 175.029 175.328 0.080 0.000 1.155 105 H CA -0.342 55.739 56.048 0.055 0.000 1.417 105 H CB 0.390 30.164 29.762 0.019 0.000 1.386 105 H HN 0.364 nan 8.280 nan 0.000 0.614 106 S N 0.430 116.273 115.700 0.238 0.000 2.634 106 S HA 0.011 4.494 4.470 0.022 0.000 0.261 106 S C 0.176 174.974 174.600 0.329 0.000 1.271 106 S CA -0.878 57.439 58.200 0.195 0.000 0.985 106 S CB 0.561 63.837 63.200 0.126 0.000 0.968 106 S HN 0.762 nan 8.310 nan 0.000 0.568 107 Q N 0.844 120.761 119.800 0.194 0.000 2.304 107 Q HA 0.095 4.448 4.340 0.022 0.000 0.301 107 Q C -1.184 174.914 176.000 0.162 0.000 1.063 107 Q CA 0.540 56.443 55.803 0.166 0.000 0.947 107 Q CB 0.139 28.900 28.738 0.039 0.000 1.201 107 Q HN 0.679 nan 8.270 nan 0.000 0.389 108 Y N 0.292 120.571 120.300 -0.035 0.000 2.644 108 Y HA 0.363 4.926 4.550 0.020 0.000 0.338 108 Y C -1.201 174.613 175.900 -0.143 0.000 1.119 108 Y CA -1.315 56.714 58.100 -0.118 0.000 1.060 108 Y CB 0.972 39.401 38.460 -0.052 0.000 1.294 108 Y HN 0.503 nan 8.280 nan 0.000 0.472 109 H N 2.487 121.540 119.070 -0.029 0.000 3.224 109 H HA 0.163 4.733 4.556 0.023 0.000 0.265 109 H C 1.006 176.226 175.328 -0.180 0.000 1.461 109 H CA 0.249 56.236 56.048 -0.101 0.000 1.509 109 H CB 0.938 30.711 29.762 0.019 0.000 1.686 109 H HN 0.761 nan 8.280 nan 0.000 0.514 110 V N 2.273 121.963 119.914 -0.374 0.000 2.469 110 V HA -0.252 3.881 4.120 0.022 0.000 0.251 110 V C 1.803 177.891 176.094 -0.011 0.000 1.064 110 V CA 2.163 64.277 62.300 -0.310 0.000 1.066 110 V CB -0.130 31.498 31.823 -0.325 0.000 0.667 110 V HN 0.711 nan 8.190 nan 0.000 0.461 111 D N 0.412 120.816 120.400 0.007 0.000 2.339 111 D HA 0.091 4.744 4.640 0.022 0.000 0.217 111 D C 1.109 177.431 176.300 0.038 0.000 1.050 111 D CA 0.399 54.415 54.000 0.025 0.000 0.856 111 D CB -0.317 40.490 40.800 0.011 0.000 0.922 111 D HN 0.347 nan 8.370 nan 0.000 0.518 112 G N 0.428 109.270 108.800 0.071 0.000 2.414 112 G HA2 0.099 4.072 3.960 0.022 0.000 0.236 112 G HA3 0.099 4.072 3.960 0.022 0.000 0.236 112 G C 0.929 175.857 174.900 0.047 0.000 1.293 112 G CA -0.235 44.898 45.100 0.054 0.000 0.869 112 G HN 0.065 nan 8.290 nan 0.000 0.556 113 S N 1.135 116.850 115.700 0.026 0.000 2.356 113 S HA 0.001 4.484 4.470 0.022 0.000 0.223 113 S C 1.189 175.806 174.600 0.028 0.000 1.032 113 S CA 0.602 58.816 58.200 0.022 0.000 1.005 113 S CB -0.207 63.000 63.200 0.012 0.000 0.867 113 S HN 0.399 nan 8.310 nan 0.000 0.449 114 L N 1.038 122.279 121.223 0.029 0.000 2.334 114 L HA 0.363 4.716 4.340 0.022 0.000 0.270 114 L C 1.517 178.410 176.870 0.038 0.000 1.018 114 L CA -0.568 54.289 54.840 0.028 0.000 0.811 114 L CB 0.731 42.802 42.059 0.021 0.000 1.271 114 L HN 0.008 nan 8.230 nan 0.000 0.443 115 E N 1.531 121.750 120.200 0.032 0.000 2.118 115 E HA -0.220 4.143 4.350 0.022 0.000 0.195 115 E C 1.729 178.348 176.600 0.032 0.000 0.992 115 E CA 1.648 58.066 56.400 0.030 0.000 0.804 115 E CB 0.183 29.891 29.700 0.014 0.000 0.741 115 E HN 0.609 nan 8.360 nan 0.000 0.458 116 K N 0.118 120.535 120.400 0.028 0.000 2.280 116 K HA -0.121 4.212 4.320 0.022 0.000 0.202 116 K C 1.070 177.694 176.600 0.041 0.000 1.047 116 K CA 1.492 57.796 56.287 0.029 0.000 0.942 116 K CB 0.004 32.517 32.500 0.022 0.000 0.739 116 K HN -0.062 nan 8.250 nan 0.000 0.457 117 D N 1.305 121.733 120.400 0.047 0.000 2.347 117 D HA -0.030 4.623 4.640 0.022 0.000 0.213 117 D C 0.426 176.792 176.300 0.110 0.000 0.985 117 D CA 0.455 54.487 54.000 0.053 0.000 0.879 117 D CB 0.123 40.941 40.800 0.031 0.000 0.919 117 D HN 0.236 nan 8.370 nan 0.000 0.526 118 R N 1.861 122.443 120.500 0.137 0.000 4.390 118 R HA 0.104 4.457 4.340 0.022 0.000 0.229 118 R C 0.451 176.899 176.300 0.247 0.000 1.674 118 R CA -0.025 56.227 56.100 0.253 0.000 1.526 118 R CB -0.236 30.215 30.300 0.252 0.000 1.418 118 R HN 0.113 nan 8.270 nan 0.000 0.790 119 T N -2.222 112.486 114.554 0.256 0.000 2.847 119 T HA 0.340 4.703 4.350 0.022 0.000 0.279 119 T C 0.827 175.662 174.700 0.224 0.000 0.984 119 T CA -0.797 61.427 62.100 0.207 0.000 0.988 119 T CB 1.163 70.148 68.868 0.196 0.000 1.040 119 T HN 0.136 nan 8.240 nan 0.000 0.528 120 L N 2.195 123.496 121.223 0.130 0.000 2.461 120 L HA 0.262 4.615 4.340 0.022 0.000 0.272 120 L C 1.556 178.399 176.870 -0.045 0.000 1.197 120 L CA -0.733 54.147 54.840 0.067 0.000 0.836 120 L CB 0.207 42.306 42.059 0.065 0.000 1.105 120 L HN 0.983 nan 8.230 nan 0.000 0.477 121 T N -0.755 113.664 114.554 -0.226 0.000 2.788 121 T HA 0.169 4.532 4.350 0.022 0.000 0.287 121 T C -1.849 172.826 174.700 -0.041 0.000 1.007 121 T CA -1.549 60.380 62.100 -0.285 0.000 1.005 121 T CB 0.988 69.674 68.868 -0.304 0.000 1.012 121 T HN 0.360 nan 8.240 nan 0.000 0.530 122 P HA -0.073 nan 4.420 nan 0.000 0.215 122 P C 1.713 179.025 177.300 0.020 0.000 1.153 122 P CA 0.348 63.468 63.100 0.034 0.000 0.853 122 P CB -0.089 31.638 31.700 0.046 0.000 0.788 123 L N -0.105 121.121 121.223 0.005 0.000 2.046 123 L HA -0.050 4.303 4.340 0.022 0.000 0.208 123 L C 2.282 179.161 176.870 0.015 0.000 1.077 123 L CA 2.408 57.252 54.840 0.007 0.000 0.747 123 L CB -1.756 40.301 42.059 -0.003 0.000 0.896 123 L HN -0.031 nan 8.230 nan 0.000 0.432 124 G N -0.697 108.109 108.800 0.009 0.000 2.469 124 G HA2 -0.308 3.665 3.960 0.022 0.000 0.219 124 G HA3 -0.308 3.665 3.960 0.022 0.000 0.219 124 G C 1.760 176.688 174.900 0.047 0.000 1.150 124 G CA 0.941 46.063 45.100 0.038 0.000 0.763 124 G HN 0.429 nan 8.290 nan 0.000 0.561 125 R N 0.040 120.564 120.500 0.039 0.000 2.081 125 R HA -0.042 4.311 4.340 0.022 0.000 0.235 125 R C 2.499 178.827 176.300 0.046 0.000 1.131 125 R CA 1.249 57.375 56.100 0.044 0.000 0.960 125 R CB -0.170 30.155 30.300 0.042 0.000 0.856 125 R HN 0.266 nan 8.270 nan 0.000 0.436 126 E N 0.975 121.200 120.200 0.042 0.000 2.106 126 E HA -0.181 4.182 4.350 0.022 0.000 0.192 126 E C 2.015 178.645 176.600 0.050 0.000 0.984 126 E CA 1.176 57.602 56.400 0.044 0.000 0.806 126 E CB -0.097 29.624 29.700 0.035 0.000 0.750 126 E HN 0.462 nan 8.360 nan 0.000 0.458 127 Q N 0.413 120.243 119.800 0.049 0.000 2.050 127 Q HA -0.088 4.265 4.340 0.022 0.000 0.202 127 Q C 2.196 178.245 176.000 0.083 0.000 0.980 127 Q CA 1.653 57.494 55.803 0.065 0.000 0.840 127 Q CB -0.235 28.535 28.738 0.054 0.000 0.898 127 Q HN 0.255 nan 8.270 nan 0.000 0.424 128 A N 0.963 123.819 122.820 0.061 0.000 1.933 128 A HA -0.246 4.087 4.320 0.022 0.000 0.218 128 A C 1.957 179.544 177.584 0.004 0.000 1.175 128 A CA 1.687 53.748 52.037 0.039 0.000 0.628 128 A CB -0.472 18.552 19.000 0.039 0.000 0.814 128 A HN 0.335 nan 8.150 nan 0.000 0.444 129 E N 0.342 120.559 120.200 0.028 0.000 2.058 129 E HA -0.168 4.195 4.350 0.022 0.000 0.194 129 E C 1.781 178.324 176.600 -0.096 0.000 0.997 129 E CA 1.509 57.917 56.400 0.012 0.000 0.801 129 E CB -0.466 29.283 29.700 0.081 0.000 0.746 129 E HN 0.587 nan 8.360 nan 0.000 0.450 130 L N -0.082 121.151 121.223 0.016 0.000 2.046 130 L HA -0.173 4.180 4.340 0.022 0.000 0.208 130 L C 2.504 179.379 176.870 0.008 0.000 1.077 130 L CA 1.748 56.641 54.840 0.088 0.000 0.747 130 L CB -0.613 41.588 42.059 0.238 0.000 0.896 130 L HN 0.212 nan 8.230 nan 0.000 0.432 131 T N -0.598 113.981 114.554 0.041 0.000 2.777 131 T HA -0.117 4.246 4.350 0.022 0.000 0.266 131 T C 1.834 176.314 174.700 -0.366 0.000 1.040 131 T CA 1.289 63.290 62.100 -0.166 0.000 1.141 131 T CB -0.552 68.331 68.868 0.025 0.000 0.868 131 T HN 0.556 nan 8.240 nan 0.000 0.444 132 G N 1.413 109.983 108.800 -0.383 0.000 2.421 132 G HA2 -0.120 3.853 3.960 0.022 0.000 0.216 132 G HA3 -0.120 3.853 3.960 0.022 0.000 0.216 132 G C 1.507 175.977 174.900 -0.717 0.000 1.171 132 G CA 0.456 45.212 45.100 -0.573 0.000 0.775 132 G HN 0.427 nan 8.290 nan 0.000 0.543 133 L N -0.107 120.639 121.223 -0.795 0.000 2.013 133 L HA -0.144 4.209 4.340 0.022 0.000 0.212 133 L C 2.933 179.631 176.870 -0.286 0.000 1.073 133 L CA 1.616 56.220 54.840 -0.393 0.000 0.753 133 L CB -0.342 41.596 42.059 -0.201 0.000 0.890 133 L HN 0.163 nan 8.230 nan 0.000 0.432 134 R N 0.588 120.842 120.500 -0.410 0.000 2.073 134 R HA -0.137 4.216 4.340 0.022 0.000 0.234 134 R C 2.162 178.263 176.300 -0.332 0.000 1.134 134 R CA 1.649 57.471 56.100 -0.464 0.000 0.952 134 R CB -0.779 28.889 30.300 -1.055 0.000 0.850 134 R HN 0.228 nan 8.270 nan 0.000 0.433 135 L N -0.097 120.916 121.223 -0.349 0.000 2.012 135 L HA -0.147 4.207 4.340 0.022 0.000 0.210 135 L C 2.509 179.347 176.870 -0.053 0.000 1.073 135 L CA 1.597 56.297 54.840 -0.233 0.000 0.748 135 L CB -0.684 41.151 42.059 -0.373 0.000 0.891 135 L HN 0.344 nan 8.230 nan 0.000 0.431 136 A N -0.210 122.569 122.820 -0.069 0.000 1.972 136 A HA -0.197 4.136 4.320 0.022 0.000 0.219 136 A C 2.462 180.022 177.584 -0.039 0.000 1.169 136 A CA 1.796 53.834 52.037 0.002 0.000 0.635 136 A CB -0.619 18.410 19.000 0.048 0.000 0.810 136 A HN 0.527 nan 8.150 nan 0.000 0.446 137 S N -0.395 115.262 115.700 -0.072 0.000 2.522 137 S HA 0.083 4.566 4.470 0.022 0.000 0.227 137 S C 1.537 176.089 174.600 -0.081 0.000 0.986 137 S CA 0.755 58.914 58.200 -0.068 0.000 0.929 137 S CB -0.554 62.606 63.200 -0.066 0.000 0.769 137 S HN 0.474 nan 8.310 nan 0.000 0.529 138 L N 0.878 122.039 121.223 -0.105 0.000 2.478 138 L HA 0.225 4.578 4.340 0.022 0.000 0.223 138 L C 1.902 178.664 176.870 -0.180 0.000 1.140 138 L CA 0.451 55.214 54.840 -0.129 0.000 0.842 138 L CB -1.096 40.867 42.059 -0.159 0.000 0.953 138 L HN 0.593 nan 8.230 nan 0.000 0.452 139 G N 1.008 109.694 108.800 -0.190 0.000 2.176 139 G HA2 -0.272 3.701 3.960 0.022 0.000 0.252 139 G HA3 -0.272 3.701 3.960 0.022 0.000 0.252 139 G C -0.015 174.677 174.900 -0.347 0.000 1.024 139 G CA -0.007 44.966 45.100 -0.212 0.000 0.755 139 G HN 0.256 nan 8.290 nan 0.000 0.507 140 L N -0.439 120.470 121.223 -0.523 0.000 2.331 140 L HA 0.631 4.984 4.340 0.022 0.000 0.275 140 L C 0.547 176.917 176.870 -0.834 0.000 1.022 140 L CA -1.128 53.189 54.840 -0.873 0.000 0.812 140 L CB 1.911 43.177 42.059 -1.322 0.000 1.257 140 L HN 0.029 nan 8.230 nan 0.000 0.435 141 K N 2.789 122.765 120.400 -0.707 0.000 2.268 141 K HA 0.385 4.718 4.320 0.022 0.000 0.276 141 K C -0.802 175.561 176.600 -0.395 0.000 1.080 141 K CA -0.444 55.594 56.287 -0.415 0.000 0.910 141 K CB -0.290 32.083 32.500 -0.212 0.000 1.163 141 K HN 0.294 nan 8.250 nan 0.000 0.465 142 F N 3.642 123.536 119.950 -0.094 0.000 2.484 142 F HA 0.241 4.779 4.527 0.018 0.000 0.360 142 F C 1.552 177.363 175.800 0.017 0.000 1.101 142 F CA -0.215 57.779 58.000 -0.011 0.000 1.251 142 F CB 0.744 39.700 39.000 -0.074 0.000 1.132 142 F HN 0.625 nan 8.300 nan 0.000 0.570 143 N N 1.513 120.359 118.700 0.244 0.000 2.250 143 N HA -0.028 4.725 4.740 0.022 0.000 0.181 143 N C -0.622 174.938 175.510 0.083 0.000 1.017 143 N CA 0.918 54.051 53.050 0.139 0.000 0.866 143 N CB 0.060 38.628 38.487 0.136 0.000 0.985 143 N HN 0.613 nan 8.380 nan 0.000 0.429 144 K N -1.238 119.198 120.400 0.060 0.000 2.660 144 K HA 0.372 4.706 4.320 0.022 0.000 0.285 144 K C -1.913 174.611 176.600 -0.127 0.000 0.997 144 K CA -0.613 55.657 56.287 -0.029 0.000 0.861 144 K CB 0.833 33.302 32.500 -0.051 0.000 1.469 144 K HN -0.184 nan 8.250 nan 0.000 0.395 145 I N 2.191 122.680 120.570 -0.135 0.000 2.355 145 I HA 0.339 4.522 4.170 0.022 0.000 0.288 145 I C -0.897 175.119 176.117 -0.168 0.000 0.999 145 I CA -1.204 59.987 61.300 -0.183 0.000 1.163 145 I CB 1.942 39.877 38.000 -0.108 0.000 1.316 145 I HN 0.341 nan 8.210 nan 0.000 0.454 146 V N 6.228 125.936 119.914 -0.343 0.000 2.435 146 V HA 0.443 4.576 4.120 0.022 0.000 0.290 146 V C -0.596 175.428 176.094 -0.117 0.000 1.030 146 V CA -0.525 61.598 62.300 -0.296 0.000 0.881 146 V CB 1.364 32.891 31.823 -0.493 0.000 0.983 146 V HN 0.857 nan 8.190 nan 0.000 0.445 147 H N 1.052 120.068 119.070 -0.089 0.000 2.930 147 H HA 0.666 5.234 4.556 0.021 0.000 0.371 147 H C -0.227 175.103 175.328 0.003 0.000 1.169 147 H CA -0.615 55.414 56.048 -0.032 0.000 1.157 147 H CB 1.322 31.066 29.762 -0.030 0.000 1.789 147 H HN 0.559 nan 8.280 nan 0.000 0.547 148 S N 1.041 116.818 115.700 0.128 0.000 2.563 148 S HA -0.005 4.478 4.470 0.022 0.000 0.284 148 S C 1.101 175.808 174.600 0.178 0.000 1.331 148 S CA 0.077 58.347 58.200 0.117 0.000 1.047 148 S CB 0.009 63.302 63.200 0.155 0.000 0.859 148 S HN 0.948 nan 8.310 nan 0.000 0.514 149 S N 4.729 120.485 115.700 0.093 0.000 2.650 149 S HA 0.205 4.688 4.470 0.022 0.000 0.219 149 S C 0.694 175.335 174.600 0.069 0.000 0.960 149 S CA -0.265 57.996 58.200 0.101 0.000 0.925 149 S CB -0.485 62.744 63.200 0.047 0.000 0.775 149 S HN 0.727 nan 8.310 nan 0.000 0.525 150 M N 1.677 121.303 119.600 0.044 0.000 2.243 150 M HA 0.126 4.619 4.480 0.022 0.000 0.341 150 M C 1.577 177.853 176.300 -0.040 0.000 1.130 150 M CA -0.017 55.268 55.300 -0.025 0.000 1.162 150 M CB 0.318 32.864 32.600 -0.089 0.000 1.497 150 M HN 0.133 nan 8.290 nan 0.000 0.456 151 T N 1.534 116.053 114.554 -0.058 0.000 2.699 151 T HA -0.206 4.157 4.350 0.022 0.000 0.268 151 T C 1.739 176.391 174.700 -0.080 0.000 1.036 151 T CA 1.914 63.987 62.100 -0.044 0.000 1.147 151 T CB -0.335 68.522 68.868 -0.019 0.000 0.862 151 T HN 0.684 nan 8.240 nan 0.000 0.446 152 R N 1.636 122.017 120.500 -0.198 0.000 2.105 152 R HA 0.066 4.419 4.340 0.022 0.000 0.239 152 R C 2.503 178.737 176.300 -0.111 0.000 1.135 152 R CA 1.521 57.479 56.100 -0.237 0.000 0.967 152 R CB -0.597 29.279 30.300 -0.707 0.000 0.861 152 R HN 0.386 nan 8.270 nan 0.000 0.442 153 A N 1.656 124.426 122.820 -0.083 0.000 1.935 153 A HA 0.092 4.425 4.320 0.022 0.000 0.214 153 A C 2.259 179.818 177.584 -0.043 0.000 1.178 153 A CA 0.658 52.707 52.037 0.020 0.000 0.640 153 A CB -0.269 18.789 19.000 0.097 0.000 0.825 153 A HN 0.257 nan 8.150 nan 0.000 0.447 154 I N -0.005 120.535 120.570 -0.051 0.000 2.163 154 I HA -0.293 3.890 4.170 0.022 0.000 0.243 154 I C 2.468 178.498 176.117 -0.145 0.000 1.085 154 I CA 1.750 62.953 61.300 -0.162 0.000 1.347 154 I CB -0.445 37.526 38.000 -0.049 0.000 1.044 154 I HN 0.430 nan 8.210 nan 0.000 0.408 155 E N 0.178 120.337 120.200 -0.068 0.000 2.106 155 E HA -0.151 4.212 4.350 0.022 0.000 0.192 155 E C 2.162 178.743 176.600 -0.031 0.000 0.984 155 E CA 1.669 58.047 56.400 -0.038 0.000 0.806 155 E CB -0.162 29.538 29.700 -0.001 0.000 0.750 155 E HN 0.479 nan 8.360 nan 0.000 0.458 156 T N 0.804 115.347 114.554 -0.018 0.000 2.720 156 T HA -0.140 4.223 4.350 0.022 0.000 0.268 156 T C 2.039 176.712 174.700 -0.046 0.000 1.037 156 T CA 1.732 63.832 62.100 0.000 0.000 1.144 156 T CB -0.400 68.497 68.868 0.049 0.000 0.864 156 T HN 0.172 nan 8.240 nan 0.000 0.444 157 T N 2.003 116.488 114.554 -0.114 0.000 2.746 157 T HA -0.116 4.247 4.350 0.022 0.000 0.267 157 T C 1.712 176.328 174.700 -0.140 0.000 1.039 157 T CA 1.186 63.179 62.100 -0.178 0.000 1.142 157 T CB -0.466 68.150 68.868 -0.419 0.000 0.866 157 T HN 0.331 nan 8.240 nan 0.000 0.444 158 D N 0.978 121.302 120.400 -0.127 0.000 2.123 158 D HA -0.047 4.606 4.640 0.022 0.000 0.196 158 D C 2.047 178.326 176.300 -0.034 0.000 0.992 158 D CA 0.920 54.874 54.000 -0.077 0.000 0.833 158 D CB -0.304 40.464 40.800 -0.054 0.000 0.954 158 D HN 0.377 nan 8.370 nan 0.000 0.455 159 I N 0.399 120.962 120.570 -0.012 0.000 2.193 159 I HA -0.179 4.004 4.170 0.022 0.000 0.240 159 I C 2.452 178.625 176.117 0.093 0.000 1.084 159 I CA 0.617 61.941 61.300 0.039 0.000 1.365 159 I CB -0.075 37.953 38.000 0.046 0.000 1.064 159 I HN -0.075 nan 8.210 nan 0.000 0.410 160 I N -0.045 120.544 120.570 0.032 0.000 2.286 160 I HA -0.301 3.882 4.170 0.022 0.000 0.248 160 I C 2.768 178.906 176.117 0.034 0.000 1.115 160 I CA 1.241 62.551 61.300 0.017 0.000 1.392 160 I CB -0.291 37.658 38.000 -0.084 0.000 1.065 160 I HN 0.223 nan 8.210 nan 0.000 0.418 161 S N 0.957 116.647 115.700 -0.017 0.000 2.383 161 S HA -0.226 4.257 4.470 0.022 0.000 0.229 161 S C 2.140 176.730 174.600 -0.016 0.000 1.030 161 S CA 1.469 59.651 58.200 -0.031 0.000 1.002 161 S CB -0.220 62.949 63.200 -0.051 0.000 0.829 161 S HN 0.350 nan 8.310 nan 0.000 0.467 162 R N -0.277 120.211 120.500 -0.020 0.000 2.159 162 R HA -0.048 4.306 4.340 0.022 0.000 0.237 162 R C 2.052 178.243 176.300 -0.181 0.000 1.131 162 R CA 1.579 57.617 56.100 -0.103 0.000 0.982 162 R CB -0.455 29.759 30.300 -0.145 0.000 0.868 162 R HN 0.620 nan 8.270 nan 0.000 0.453 163 H N -0.415 118.624 119.070 -0.051 0.000 2.551 163 H HA 0.096 4.667 4.556 0.024 0.000 0.266 163 H C 0.394 175.696 175.328 -0.043 0.000 0.977 163 H CA 0.718 56.736 56.048 -0.050 0.000 1.163 163 H CB 0.380 30.102 29.762 -0.065 0.000 1.381 163 H HN 0.103 nan 8.280 nan 0.000 0.581 164 L N 2.286 123.535 121.223 0.043 0.000 2.678 164 L HA 0.285 4.638 4.340 0.022 0.000 0.250 164 L C -2.514 174.362 176.870 0.009 0.000 1.455 164 L CA -1.818 53.043 54.840 0.034 0.000 0.823 164 L CB 1.141 43.210 42.059 0.018 0.000 1.107 164 L HN -0.171 nan 8.230 nan 0.000 0.514 165 P HA 0.058 nan 4.420 nan 0.000 0.262 165 P C 1.120 178.418 177.300 -0.004 0.000 1.182 165 P CA 1.033 64.124 63.100 -0.014 0.000 0.761 165 P CB 0.878 32.565 31.700 -0.023 0.000 0.795 166 G N 1.343 110.141 108.800 -0.004 0.000 2.199 166 G HA2 -0.225 3.748 3.960 0.022 0.000 0.254 166 G HA3 -0.225 3.748 3.960 0.022 0.000 0.254 166 G C 0.042 174.948 174.900 0.011 0.000 0.982 166 G CA -0.067 45.033 45.100 0.001 0.000 0.632 166 G HN 0.555 nan 8.290 nan 0.000 0.529 167 V N 1.970 121.894 119.914 0.016 0.000 2.455 167 V HA 0.341 4.474 4.120 0.022 0.000 0.273 167 V C 1.511 177.611 176.094 0.010 0.000 1.045 167 V CA -0.519 61.797 62.300 0.026 0.000 0.976 167 V CB 0.828 32.676 31.823 0.042 0.000 0.993 167 V HN 0.464 nan 8.190 nan 0.000 0.475 168 C N 6.012 125.319 119.300 0.012 0.000 2.679 168 C HA 0.222 4.695 4.460 0.022 0.000 0.417 168 C C 0.758 175.750 174.990 0.003 0.000 1.302 168 C CA -0.512 58.511 59.018 0.008 0.000 1.973 168 C CB -0.764 26.981 27.740 0.009 0.000 2.715 168 C HN 0.813 nan 8.230 nan 0.000 0.628 169 K N 1.667 122.079 120.400 0.020 0.000 2.270 169 K HA 0.713 5.046 4.320 0.022 0.000 0.255 169 K C -1.379 175.246 176.600 0.042 0.000 0.936 169 K CA -0.499 55.821 56.287 0.055 0.000 0.809 169 K CB 1.841 34.404 32.500 0.104 0.000 1.131 169 K HN 0.397 nan 8.250 nan 0.000 0.427 170 V N 1.530 121.439 119.914 -0.007 0.000 2.483 170 V HA 0.208 4.341 4.120 0.022 0.000 0.297 170 V C -0.348 175.537 176.094 -0.349 0.000 1.027 170 V CA -0.792 61.452 62.300 -0.094 0.000 0.855 170 V CB 1.639 33.420 31.823 -0.071 0.000 0.995 170 V HN 0.807 nan 8.190 nan 0.000 0.424 171 S N 3.446 118.913 115.700 -0.388 0.000 2.537 171 S HA 0.598 5.081 4.470 0.022 0.000 0.275 171 S C -0.132 174.303 174.600 -0.274 0.000 1.272 171 S CA -0.084 57.727 58.200 -0.649 0.000 1.050 171 S CB 1.085 64.128 63.200 -0.262 0.000 0.961 171 S HN 0.928 nan 8.310 nan 0.000 0.496 172 T N 2.850 117.271 114.554 -0.221 0.000 2.921 172 T HA 0.349 4.712 4.350 0.022 0.000 0.297 172 T C -0.114 174.596 174.700 0.015 0.000 1.013 172 T CA -0.731 61.352 62.100 -0.030 0.000 0.990 172 T CB 1.128 70.049 68.868 0.088 0.000 1.023 172 T HN 0.599 nan 8.240 nan 0.000 0.447 173 D N 3.170 123.593 120.400 0.039 0.000 2.317 173 D HA -0.003 4.650 4.640 0.022 0.000 0.211 173 D C 1.905 178.249 176.300 0.073 0.000 0.966 173 D CA 0.330 54.358 54.000 0.046 0.000 0.876 173 D CB 0.224 41.043 40.800 0.032 0.000 0.927 173 D HN 0.378 nan 8.370 nan 0.000 0.519 174 L N 0.279 121.564 121.223 0.105 0.000 2.191 174 L HA -0.043 4.310 4.340 0.022 0.000 0.212 174 L C 1.624 178.587 176.870 0.155 0.000 1.103 174 L CA 1.309 56.225 54.840 0.127 0.000 0.769 174 L CB -0.177 41.981 42.059 0.166 0.000 0.908 174 L HN -0.004 nan 8.230 nan 0.000 0.438 175 L N -0.888 120.431 121.223 0.160 0.000 2.592 175 L HA 0.122 4.475 4.340 0.022 0.000 0.227 175 L C 1.074 178.095 176.870 0.251 0.000 1.127 175 L CA -0.283 54.656 54.840 0.164 0.000 0.884 175 L CB -0.294 41.818 42.059 0.088 0.000 1.065 175 L HN 0.129 nan 8.230 nan 0.000 0.457 176 R N 0.788 121.391 120.500 0.171 0.000 2.774 176 R HA 0.164 4.517 4.340 0.022 0.000 0.269 176 R C -0.055 176.282 176.300 0.061 0.000 1.068 176 R CA 0.026 56.198 56.100 0.119 0.000 1.180 176 R CB 0.471 30.803 30.300 0.053 0.000 1.077 176 R HN 0.141 nan 8.270 nan 0.000 0.513 177 E N -0.173 119.968 120.200 -0.098 0.000 2.179 177 E HA 0.242 4.605 4.350 0.022 0.000 0.275 177 E C -0.146 176.418 176.600 -0.060 0.000 0.945 177 E CA -0.710 55.589 56.400 -0.168 0.000 0.792 177 E CB 1.802 31.310 29.700 -0.320 0.000 1.125 177 E HN 0.665 nan 8.360 nan 0.000 0.397 178 G N 1.162 109.945 108.800 -0.029 0.000 2.569 178 G HA2 0.392 4.365 3.960 0.022 0.000 0.249 178 G HA3 0.392 4.365 3.960 0.022 0.000 0.249 178 G C -0.127 174.775 174.900 0.003 0.000 1.216 178 G CA -0.180 44.917 45.100 -0.005 0.000 0.845 178 G HN 0.532 nan 8.290 nan 0.000 0.568 192 P HA -0.173 nan 4.420 nan 0.000 0.215 192 P C 1.804 179.000 177.300 -0.174 0.000 1.157 192 P CA 2.506 65.553 63.100 -0.088 0.000 0.874 192 P CB 0.212 31.874 31.700 -0.064 0.000 0.790 193 E N -0.003 120.043 120.200 -0.256 0.000 2.038 193 E HA -0.221 4.142 4.350 0.022 0.000 0.195 193 E C 2.193 178.308 176.600 -0.807 0.000 1.000 193 E CA 1.954 58.002 56.400 -0.586 0.000 0.803 193 E CB -1.646 27.768 29.700 -0.476 0.000 0.750 193 E HN 0.302 nan 8.360 nan 0.000 0.448 194 A N 0.154 122.737 122.820 -0.396 0.000 1.877 194 A HA 0.023 4.356 4.320 0.022 0.000 0.216 194 A C 2.749 180.293 177.584 -0.067 0.000 1.186 194 A CA 1.858 53.776 52.037 -0.198 0.000 0.620 194 A CB -0.611 18.331 19.000 -0.096 0.000 0.822 194 A HN 0.484 nan 8.150 nan 0.000 0.443 195 V N -0.177 119.708 119.914 -0.048 0.000 2.407 195 V HA -0.276 3.857 4.120 0.022 0.000 0.248 195 V C 2.762 178.903 176.094 0.079 0.000 1.055 195 V CA 2.410 64.748 62.300 0.064 0.000 1.049 195 V CB -0.647 31.198 31.823 0.037 0.000 0.662 195 V HN 0.696 nan 8.190 nan 0.000 0.455 196 Q N -0.671 119.114 119.800 -0.026 0.000 2.119 196 Q HA -0.150 4.203 4.340 0.022 0.000 0.201 196 Q C 1.993 178.113 176.000 0.201 0.000 0.972 196 Q CA 1.906 57.729 55.803 0.033 0.000 0.847 196 Q CB -0.452 28.268 28.738 -0.029 0.000 0.903 196 Q HN 0.770 nan 8.270 nan 0.000 0.433 197 Y N -1.783 118.589 120.300 0.121 0.000 2.263 197 Y HA -0.228 4.336 4.550 0.024 0.000 0.292 197 Y C 2.082 178.096 175.900 0.189 0.000 1.130 197 Y CA 0.707 58.896 58.100 0.149 0.000 1.179 197 Y CB -0.187 38.357 38.460 0.140 0.000 0.998 197 Y HN 0.210 nan 8.280 nan 0.000 0.532 198 Y N 1.313 121.718 120.300 0.175 0.000 2.145 198 Y HA -0.292 4.271 4.550 0.021 0.000 0.286 198 Y C 2.243 178.180 175.900 0.063 0.000 1.145 198 Y CA 1.482 59.642 58.100 0.099 0.000 1.148 198 Y CB -0.001 38.496 38.460 0.061 0.000 0.981 198 Y HN 0.155 nan 8.280 nan 0.000 0.507 199 E N -0.067 120.190 120.200 0.095 0.000 2.077 199 E HA -0.221 4.142 4.350 0.022 0.000 0.193 199 E C 1.635 178.229 176.600 -0.011 0.000 0.989 199 E CA 1.371 57.755 56.400 -0.026 0.000 0.800 199 E CB -0.065 29.639 29.700 0.006 0.000 0.746 199 E HN 0.519 nan 8.360 nan 0.000 0.452 200 D N -0.173 120.265 120.400 0.063 0.000 2.144 200 D HA -0.091 4.562 4.640 0.022 0.000 0.200 200 D C 1.954 178.212 176.300 -0.071 0.000 0.978 200 D CA 1.162 55.179 54.000 0.029 0.000 0.833 200 D CB -0.633 40.237 40.800 0.117 0.000 0.961 200 D HN 0.252 nan 8.370 nan 0.000 0.470 201 G N 0.943 109.726 108.800 -0.028 0.000 2.476 201 G HA2 -0.249 3.724 3.960 0.022 0.000 0.218 201 G HA3 -0.249 3.724 3.960 0.022 0.000 0.218 201 G C 1.720 176.498 174.900 -0.205 0.000 1.164 201 G CA 1.441 46.460 45.100 -0.135 0.000 0.768 201 G HN 0.404 nan 8.290 nan 0.000 0.560 202 A N 0.219 122.959 122.820 -0.134 0.000 1.902 202 A HA 0.026 4.359 4.320 0.022 0.000 0.217 202 A C 2.364 179.870 177.584 -0.130 0.000 1.181 202 A CA 1.759 53.714 52.037 -0.136 0.000 0.623 202 A CB -0.404 18.494 19.000 -0.170 0.000 0.818 202 A HN 0.340 nan 8.150 nan 0.000 0.443 203 R N 0.033 120.461 120.500 -0.119 0.000 2.090 203 R HA -0.048 4.305 4.340 0.022 0.000 0.228 203 R C 2.151 178.390 176.300 -0.101 0.000 1.110 203 R CA 1.418 57.472 56.100 -0.076 0.000 0.973 203 R CB -0.390 29.892 30.300 -0.030 0.000 0.869 203 R HN 0.771 nan 8.270 nan 0.000 0.440 204 I N -1.481 118.949 120.570 -0.234 0.000 2.353 204 I HA -0.121 4.062 4.170 0.022 0.000 0.248 204 I C 1.939 177.868 176.117 -0.312 0.000 1.119 204 I CA 1.494 62.579 61.300 -0.358 0.000 1.417 204 I CB -0.435 37.151 38.000 -0.689 0.000 1.078 204 I HN 0.022 nan 8.210 nan 0.000 0.421 205 E N 2.183 122.169 120.200 -0.357 0.000 2.077 205 E HA -0.161 4.202 4.350 0.022 0.000 0.193 205 E C 2.195 178.857 176.600 0.102 0.000 0.989 205 E CA 1.984 58.391 56.400 0.012 0.000 0.800 205 E CB -0.336 29.368 29.700 0.007 0.000 0.746 205 E HN 0.571 nan 8.360 nan 0.000 0.452 206 A N 0.949 123.770 122.820 0.003 0.000 1.892 206 A HA -0.153 4.180 4.320 0.022 0.000 0.218 206 A C 2.483 180.066 177.584 -0.002 0.000 1.188 206 A CA 2.530 54.563 52.037 -0.007 0.000 0.631 206 A CB -1.219 17.760 19.000 -0.035 0.000 0.822 206 A HN 0.414 nan 8.150 nan 0.000 0.447 207 A N -1.146 121.703 122.820 0.048 0.000 1.877 207 A HA -0.055 4.278 4.320 0.022 0.000 0.216 207 A C 2.055 179.721 177.584 0.136 0.000 1.186 207 A CA 1.695 53.809 52.037 0.129 0.000 0.620 207 A CB -0.833 18.262 19.000 0.158 0.000 0.822 207 A HN 0.759 nan 8.150 nan 0.000 0.443 208 F N 0.801 120.777 119.950 0.043 0.000 2.063 208 F HA -0.264 4.276 4.527 0.020 0.000 0.298 208 F C 2.429 178.259 175.800 0.051 0.000 1.109 208 F CA 2.279 60.310 58.000 0.053 0.000 1.212 208 F CB -0.130 38.938 39.000 0.112 0.000 0.973 208 F HN 0.069 nan 8.300 nan 0.000 0.480 209 R N 0.417 120.868 120.500 -0.082 0.000 2.075 209 R HA -0.103 4.250 4.340 0.022 0.000 0.232 209 R C 1.927 178.114 176.300 -0.189 0.000 1.126 209 R CA 1.319 57.317 56.100 -0.171 0.000 0.963 209 R CB -1.367 28.921 30.300 -0.020 0.000 0.858 209 R HN 0.338 nan 8.270 nan 0.000 0.435 210 N N -0.122 118.439 118.700 -0.233 0.000 2.142 210 N HA -0.117 4.636 4.740 0.022 0.000 0.186 210 N C 1.325 176.584 175.510 -0.419 0.000 1.023 210 N CA 1.292 54.096 53.050 -0.409 0.000 0.852 210 N CB -0.139 37.922 38.487 -0.709 0.000 0.998 210 N HN 0.248 nan 8.380 nan 0.000 0.424 211 Y N -0.922 119.325 120.300 -0.089 0.000 2.498 211 Y HA 0.298 4.861 4.550 0.022 0.000 0.259 211 Y C 1.573 177.387 175.900 -0.143 0.000 1.086 211 Y CA -0.046 58.009 58.100 -0.075 0.000 1.287 211 Y CB 0.513 38.882 38.460 -0.152 0.000 1.146 211 Y HN -0.040 nan 8.280 nan 0.000 0.523 212 I N -1.581 118.909 120.570 -0.133 0.000 3.366 212 I HA -0.068 4.115 4.170 0.022 0.000 0.267 212 I C 2.250 178.232 176.117 -0.224 0.000 1.149 212 I CA 0.961 62.138 61.300 -0.205 0.000 1.436 212 I CB -1.134 36.712 38.000 -0.257 0.000 1.379 212 I HN 0.243 nan 8.210 nan 0.000 0.460 213 H N 2.441 121.158 119.070 -0.589 0.000 2.428 213 H HA 0.019 4.588 4.556 0.021 0.000 0.296 213 H C 1.039 176.351 175.328 -0.026 0.000 1.062 213 H CA 0.368 56.221 56.048 -0.324 0.000 1.350 213 H CB 0.497 29.933 29.762 -0.543 0.000 1.403 213 H HN 0.065 nan 8.280 nan 0.000 0.533 214 R N 1.395 121.832 120.500 -0.106 0.000 2.343 214 R HA 0.302 4.655 4.340 0.022 0.000 0.326 214 R C -0.894 175.349 176.300 -0.095 0.000 1.055 214 R CA 0.067 56.100 56.100 -0.111 0.000 0.961 214 R CB 0.271 30.520 30.300 -0.086 0.000 0.978 214 R HN 0.173 nan 8.270 nan 0.000 0.443 215 A N 3.834 126.531 122.820 -0.206 0.000 2.304 215 A HA 0.184 4.517 4.320 0.022 0.000 0.301 215 A C -0.726 176.785 177.584 -0.121 0.000 1.132 215 A CA -0.722 51.204 52.037 -0.186 0.000 0.819 215 A CB 1.005 19.747 19.000 -0.430 0.000 1.094 215 A HN 0.802 nan 8.150 nan 0.000 0.492 216 D N 2.127 122.492 120.400 -0.059 0.000 2.316 216 D HA 0.417 5.070 4.640 0.022 0.000 0.245 216 D C 1.198 177.467 176.300 -0.051 0.000 1.171 216 D CA 0.547 54.525 54.000 -0.035 0.000 0.856 216 D CB 1.400 42.204 40.800 0.006 0.000 1.090 216 D HN 0.493 nan 8.370 nan 0.000 0.476 217 A N 4.712 127.499 122.820 -0.055 0.000 2.076 217 A HA -0.179 4.154 4.320 0.022 0.000 0.220 217 A C 1.850 179.415 177.584 -0.031 0.000 1.160 217 A CA 1.174 53.180 52.037 -0.051 0.000 0.653 217 A CB -0.100 18.872 19.000 -0.047 0.000 0.801 217 A HN 0.629 nan 8.150 nan 0.000 0.455 218 R N -0.659 119.829 120.500 -0.019 0.000 2.317 218 R HA 0.108 4.461 4.340 0.022 0.000 0.208 218 R C 0.832 177.132 176.300 0.000 0.000 0.914 218 R CA -0.070 56.026 56.100 -0.007 0.000 1.060 218 R CB -0.001 30.299 30.300 -0.000 0.000 1.015 218 R HN 0.686 nan 8.270 nan 0.000 0.498 219 Q N 1.530 121.329 119.800 -0.002 0.000 2.300 219 Q HA -0.090 4.263 4.340 0.022 0.000 0.280 219 Q C -0.125 175.879 176.000 0.006 0.000 1.033 219 Q CA 0.824 56.632 55.803 0.008 0.000 0.903 219 Q CB 0.629 29.369 28.738 0.004 0.000 1.195 219 Q HN 0.254 nan 8.270 nan 0.000 0.386 220 E N 3.098 123.308 120.200 0.016 0.000 2.601 220 E HA 0.097 4.460 4.350 0.022 0.000 0.219 220 E C -0.780 175.835 176.600 0.024 0.000 0.964 220 E CA 0.076 56.485 56.400 0.015 0.000 1.050 220 E CB 0.710 30.419 29.700 0.014 0.000 1.068 220 E HN 0.738 nan 8.360 nan 0.000 0.496 221 E N -0.127 120.092 120.200 0.033 0.000 2.439 221 E HA 0.210 4.573 4.350 0.022 0.000 0.279 221 E C -1.485 175.145 176.600 0.049 0.000 1.077 221 E CA -0.951 55.477 56.400 0.046 0.000 0.849 221 E CB 0.528 30.264 29.700 0.060 0.000 1.408 221 E HN -0.288 nan 8.360 nan 0.000 0.457 222 D N 0.688 121.126 120.400 0.063 0.000 2.449 222 D HA 0.194 4.848 4.640 0.022 0.000 0.236 222 D C -0.678 175.616 176.300 -0.010 0.000 1.149 222 D CA 0.483 54.498 54.000 0.024 0.000 0.878 222 D CB 1.161 42.001 40.800 0.066 0.000 1.198 222 D HN 0.278 nan 8.370 nan 0.000 0.446 223 S N 0.527 116.151 115.700 -0.127 0.000 2.537 223 S HA 0.535 5.018 4.470 0.022 0.000 0.301 223 S C -1.234 173.187 174.600 -0.299 0.000 1.092 223 S CA -0.622 57.542 58.200 -0.061 0.000 1.048 223 S CB 0.515 63.733 63.200 0.031 0.000 1.053 223 S HN 0.245 nan 8.310 nan 0.000 0.501 224 Y N 1.519 121.948 120.300 0.215 0.000 2.363 224 Y HA 0.407 4.968 4.550 0.019 0.000 0.325 224 Y C 0.035 176.183 175.900 0.412 0.000 0.984 224 Y CA -0.655 57.647 58.100 0.337 0.000 1.248 224 Y CB 1.230 39.719 38.460 0.049 0.000 1.116 224 Y HN 0.524 nan 8.280 nan 0.000 0.470 225 E N 4.269 124.781 120.200 0.520 0.000 2.199 225 E HA 0.549 4.912 4.350 0.022 0.000 0.265 225 E C -1.097 175.628 176.600 0.208 0.000 0.882 225 E CA -0.694 55.852 56.400 0.244 0.000 0.759 225 E CB 2.585 32.419 29.700 0.224 0.000 1.148 225 E HN 0.523 nan 8.360 nan 0.000 0.412 226 I N 3.052 123.550 120.570 -0.119 0.000 2.412 226 I HA 0.369 4.552 4.170 0.022 0.000 0.296 226 I C -0.874 174.986 176.117 -0.429 0.000 0.987 226 I CA -0.595 60.605 61.300 -0.167 0.000 1.180 226 I CB 0.748 38.542 38.000 -0.344 0.000 1.340 226 I HN 0.395 nan 8.210 nan 0.000 0.455 227 F N 6.462 126.408 119.950 -0.005 0.000 2.518 227 F HA 0.540 5.079 4.527 0.020 0.000 0.323 227 F C -0.197 175.587 175.800 -0.027 0.000 1.129 227 F CA -0.500 57.468 58.000 -0.053 0.000 0.920 227 F CB 1.470 40.417 39.000 -0.088 0.000 1.160 227 F HN 0.138 nan 8.300 nan 0.000 0.440 228 I N 4.439 125.083 120.570 0.122 0.000 2.355 228 I HA 0.574 4.757 4.170 0.022 0.000 0.288 228 I C -0.237 175.955 176.117 0.126 0.000 0.999 228 I CA -0.329 61.032 61.300 0.103 0.000 1.163 228 I CB 0.804 38.844 38.000 0.066 0.000 1.316 228 I HN 0.846 nan 8.210 nan 0.000 0.454 229 C N 2.762 122.129 119.300 0.110 0.000 3.175 229 C HA 0.602 5.075 4.460 0.022 0.000 0.366 229 C C -0.579 174.494 174.990 0.139 0.000 2.655 229 C CA -0.799 58.276 59.018 0.095 0.000 1.149 229 C CB 1.239 28.951 27.740 -0.046 0.000 3.006 229 C HN 0.810 nan 8.230 nan 0.000 0.409 230 H N 0.078 119.251 119.070 0.173 0.000 2.676 230 H HA 0.839 5.408 4.556 0.022 0.000 0.352 230 H C 0.827 176.225 175.328 0.116 0.000 1.193 230 H CA -0.119 56.049 56.048 0.199 0.000 1.243 230 H CB 1.107 31.009 29.762 0.232 0.000 1.751 230 H HN 0.930 nan 8.280 nan 0.000 0.567 231 A N 0.928 123.918 122.820 0.283 0.000 1.933 231 A HA -0.220 4.114 4.320 0.022 0.000 0.218 231 A C 1.666 179.427 177.584 0.294 0.000 1.175 231 A CA 1.620 53.785 52.037 0.214 0.000 0.628 231 A CB -0.848 18.273 19.000 0.201 0.000 0.814 231 A HN 0.780 nan 8.150 nan 0.000 0.444 232 N N -0.100 118.880 118.700 0.468 0.000 2.084 232 N HA -0.126 4.627 4.740 0.022 0.000 0.190 232 N C 1.698 177.250 175.510 0.069 0.000 1.030 232 N CA 1.521 54.807 53.050 0.393 0.000 0.849 232 N CB -0.773 37.941 38.487 0.379 0.000 1.012 232 N HN 0.248 nan 8.380 nan 0.000 0.423 233 V N 1.144 121.046 119.914 -0.020 0.000 2.427 233 V HA -0.073 4.060 4.120 0.022 0.000 0.248 233 V C 1.916 177.965 176.094 -0.076 0.000 1.051 233 V CA 1.012 63.221 62.300 -0.151 0.000 1.048 233 V CB -0.240 31.393 31.823 -0.317 0.000 0.666 233 V HN 0.201 nan 8.190 nan 0.000 0.456 234 I N -0.326 120.206 120.570 -0.064 0.000 2.202 234 I HA -0.222 3.961 4.170 0.022 0.000 0.242 234 I C 2.739 178.889 176.117 0.055 0.000 1.091 234 I CA 1.751 63.049 61.300 -0.003 0.000 1.368 234 I CB -0.481 37.529 38.000 0.016 0.000 1.058 234 I HN 0.217 nan 8.210 nan 0.000 0.410 235 R N -0.290 120.291 120.500 0.134 0.000 2.081 235 R HA -0.212 4.141 4.340 0.022 0.000 0.235 235 R C 2.400 178.806 176.300 0.176 0.000 1.131 235 R CA 1.689 57.920 56.100 0.217 0.000 0.960 235 R CB -0.593 29.945 30.300 0.398 0.000 0.856 235 R HN 0.335 nan 8.270 nan 0.000 0.436 236 Y N 1.417 121.645 120.300 -0.119 0.000 2.145 236 Y HA -0.177 4.388 4.550 0.024 0.000 0.286 236 Y C 2.031 177.783 175.900 -0.247 0.000 1.145 236 Y CA 1.439 59.309 58.100 -0.384 0.000 1.148 236 Y CB -0.142 37.853 38.460 -0.776 0.000 0.981 236 Y HN -0.069 nan 8.280 nan 0.000 0.507 237 I N -1.178 119.362 120.570 -0.050 0.000 2.226 237 I HA -0.324 3.859 4.170 0.022 0.000 0.245 237 I C 2.220 178.257 176.117 -0.132 0.000 1.100 237 I CA 1.219 62.497 61.300 -0.037 0.000 1.374 237 I CB -0.474 37.559 38.000 0.056 0.000 1.057 237 I HN 0.103 nan 8.210 nan 0.000 0.413 238 V N 0.208 120.065 119.914 -0.094 0.000 2.255 238 V HA -0.356 3.777 4.120 0.022 0.000 0.247 238 V C 2.509 178.476 176.094 -0.212 0.000 1.051 238 V CA 2.078 64.316 62.300 -0.105 0.000 1.018 238 V CB -0.600 31.212 31.823 -0.017 0.000 0.641 238 V HN 0.567 nan 8.190 nan 0.000 0.445 239 C N -0.746 118.446 119.300 -0.180 0.000 2.457 239 C HA -0.045 4.428 4.460 0.022 0.000 0.278 239 C C 2.910 177.656 174.990 -0.406 0.000 1.309 239 C CA 0.867 59.778 59.018 -0.180 0.000 1.735 239 C CB -0.962 26.819 27.740 0.068 0.000 1.992 239 C HN 0.553 nan 8.230 nan 0.000 0.493 240 R N 1.807 121.927 120.500 -0.633 0.000 2.073 240 R HA -0.049 4.304 4.340 0.022 0.000 0.234 240 R C 2.165 178.089 176.300 -0.627 0.000 1.134 240 R CA 1.983 57.566 56.100 -0.862 0.000 0.952 240 R CB -0.637 28.753 30.300 -1.517 0.000 0.850 240 R HN 0.429 nan 8.270 nan 0.000 0.433 241 A N 0.112 122.688 122.820 -0.408 0.000 1.933 241 A HA -0.057 4.276 4.320 0.022 0.000 0.218 241 A C 1.982 179.395 177.584 -0.286 0.000 1.175 241 A CA 1.260 53.201 52.037 -0.160 0.000 0.628 241 A CB -0.433 18.530 19.000 -0.061 0.000 0.814 241 A HN 0.356 nan 8.150 nan 0.000 0.444 242 L N -1.188 119.749 121.223 -0.478 0.000 2.591 242 L HA 0.029 4.382 4.340 0.022 0.000 0.228 242 L C 0.277 176.751 176.870 -0.661 0.000 1.133 242 L CA 0.183 54.597 54.840 -0.710 0.000 0.880 242 L CB -0.347 40.935 42.059 -1.295 0.000 1.033 242 L HN 0.495 nan 8.230 nan 0.000 0.450 243 Q N -0.739 118.818 119.800 -0.405 0.000 2.468 243 Q HA -0.208 4.145 4.340 0.022 0.000 0.289 243 Q C -0.579 175.432 176.000 0.018 0.000 1.299 243 Q CA 0.336 56.031 55.803 -0.181 0.000 0.838 243 Q CB -1.589 27.088 28.738 -0.101 0.000 1.195 243 Q HN 0.216 nan 8.270 nan 0.000 0.456 244 F N 0.167 120.048 119.950 -0.114 0.000 2.380 244 F HA 0.484 5.017 4.527 0.009 0.000 0.321 244 F C -1.255 174.502 175.800 -0.071 0.000 1.103 244 F CA -2.740 55.213 58.000 -0.079 0.000 1.067 244 F CB -0.362 38.599 39.000 -0.065 0.000 1.265 244 F HN -0.112 nan 8.300 nan 0.000 0.517 245 P HA 0.159 nan 4.420 nan 0.000 0.272 245 P C -1.995 175.360 177.300 0.092 0.000 1.230 245 P CA -0.942 62.201 63.100 0.072 0.000 0.788 245 P CB 0.003 31.719 31.700 0.027 0.000 0.949 246 P HA -0.171 nan 4.420 nan 0.000 0.218 246 P C 0.863 178.281 177.300 0.196 0.000 1.146 246 P CA 1.405 64.606 63.100 0.169 0.000 0.813 246 P CB 0.077 31.861 31.700 0.141 0.000 0.778 247 E N -0.375 119.871 120.200 0.077 0.000 2.265 247 E HA -0.067 4.296 4.350 0.022 0.000 0.196 247 E C 2.274 178.827 176.600 -0.078 0.000 0.996 247 E CA 1.326 57.712 56.400 -0.022 0.000 0.832 247 E CB -1.260 28.412 29.700 -0.046 0.000 0.756 247 E HN 0.303 nan 8.360 nan 0.000 0.491 248 G N 1.085 109.913 108.800 0.047 0.000 2.408 248 G HA2 -0.221 3.752 3.960 0.022 0.000 0.217 248 G HA3 -0.221 3.752 3.960 0.022 0.000 0.217 248 G C 1.248 176.190 174.900 0.070 0.000 1.150 248 G CA 0.712 45.835 45.100 0.038 0.000 0.776 248 G HN 0.438 nan 8.290 nan 0.000 0.542 249 W N 0.932 122.250 121.300 0.031 0.000 2.392 249 W HA 0.111 4.781 4.660 0.017 0.000 0.279 249 W C 1.490 178.034 176.519 0.043 0.000 1.225 249 W CA 0.139 57.513 57.345 0.048 0.000 1.233 249 W CB -1.096 28.416 29.460 0.087 0.000 1.122 249 W HN 0.164 nan 8.180 nan 0.000 0.561 250 L N 1.142 121.962 121.223 -0.671 0.000 2.362 250 L HA -0.051 4.302 4.340 0.022 0.000 0.219 250 L C 2.599 179.304 176.870 -0.275 0.000 1.134 250 L CA 1.118 55.558 54.840 -0.667 0.000 0.807 250 L CB -0.509 41.054 42.059 -0.827 0.000 0.927 250 L HN -0.094 nan 8.230 nan 0.000 0.447 251 R N -0.769 119.630 120.500 -0.167 0.000 2.310 251 R HA 0.109 4.462 4.340 0.022 0.000 0.202 251 R C -0.282 175.998 176.300 -0.032 0.000 0.933 251 R CA -0.076 55.968 56.100 -0.093 0.000 1.054 251 R CB 0.116 30.364 30.300 -0.086 0.000 0.985 251 R HN 0.090 nan 8.270 nan 0.000 0.489 252 L N -0.119 121.111 121.223 0.013 0.000 2.379 252 L HA 0.305 4.658 4.340 0.022 0.000 0.269 252 L C 0.205 177.102 176.870 0.045 0.000 1.084 252 L CA -0.036 54.834 54.840 0.051 0.000 0.802 252 L CB 1.736 43.860 42.059 0.108 0.000 1.175 252 L HN -0.204 nan 8.230 nan 0.000 0.448 253 S N 2.567 118.294 115.700 0.044 0.000 2.720 253 S HA 0.707 5.190 4.470 0.022 0.000 0.278 253 S C -1.225 173.401 174.600 0.043 0.000 1.172 253 S CA -0.604 57.620 58.200 0.041 0.000 1.019 253 S CB 0.279 63.490 63.200 0.018 0.000 1.049 253 S HN 0.450 nan 8.310 nan 0.000 0.483 254 L N 4.132 125.386 121.223 0.053 0.000 2.329 254 L HA 0.587 4.940 4.340 0.022 0.000 0.279 254 L C 0.079 176.963 176.870 0.023 0.000 1.014 254 L CA -1.186 53.680 54.840 0.043 0.000 0.814 254 L CB 1.496 43.588 42.059 0.055 0.000 1.257 254 L HN 0.559 nan 8.230 nan 0.000 0.424 255 N N 1.520 120.226 118.700 0.011 0.000 2.482 255 N HA 0.081 4.834 4.740 0.022 0.000 0.260 255 N C -0.350 175.151 175.510 -0.015 0.000 1.236 255 N CA -0.135 52.912 53.050 -0.005 0.000 0.938 255 N CB 0.293 38.764 38.487 -0.026 0.000 1.128 255 N HN 0.533 nan 8.380 nan 0.000 0.448 256 N N -0.030 118.660 118.700 -0.016 0.000 2.357 256 N HA 0.148 4.901 4.740 0.022 0.000 0.257 256 N C 1.158 176.670 175.510 0.004 0.000 1.250 256 N CA 1.028 54.065 53.050 -0.022 0.000 0.862 256 N CB 0.226 38.730 38.487 0.029 0.000 1.066 256 N HN 0.713 nan 8.380 nan 0.000 0.468 257 G N 0.736 109.544 108.800 0.015 0.000 2.168 257 G HA2 -0.340 3.633 3.960 0.022 0.000 0.263 257 G HA3 -0.340 3.633 3.960 0.022 0.000 0.263 257 G C 0.200 175.188 174.900 0.147 0.000 0.977 257 G CA 0.507 45.655 45.100 0.081 0.000 0.659 257 G HN 0.767 nan 8.290 nan 0.000 0.533 258 S N -0.558 115.200 115.700 0.097 0.000 2.585 258 S HA 0.688 5.171 4.470 0.022 0.000 0.273 258 S C 0.242 174.953 174.600 0.185 0.000 1.339 258 S CA -0.508 57.778 58.200 0.143 0.000 1.028 258 S CB 1.723 64.967 63.200 0.074 0.000 0.906 258 S HN 0.578 nan 8.310 nan 0.000 0.528 259 I N 1.849 122.572 120.570 0.256 0.000 2.362 259 I HA 0.313 4.496 4.170 0.022 0.000 0.289 259 I C -0.239 176.015 176.117 0.228 0.000 0.994 259 I CA -0.362 61.088 61.300 0.250 0.000 1.158 259 I CB 1.925 40.096 38.000 0.284 0.000 1.315 259 I HN 0.628 nan 8.210 nan 0.000 0.451 260 T N 4.392 119.065 114.554 0.198 0.000 2.807 260 T HA 0.318 4.681 4.350 0.022 0.000 0.279 260 T C -0.875 173.911 174.700 0.144 0.000 0.993 260 T CA -0.457 61.736 62.100 0.154 0.000 0.970 260 T CB 0.911 69.841 68.868 0.104 0.000 0.950 260 T HN 0.513 nan 8.240 nan 0.000 0.441 261 H N 3.527 122.567 119.070 -0.050 0.000 2.800 261 H HA 0.569 5.140 4.556 0.025 0.000 0.322 261 H C -1.238 173.976 175.328 -0.191 0.000 0.979 261 H CA -0.846 55.042 56.048 -0.268 0.000 1.277 261 H CB 0.602 30.223 29.762 -0.236 0.000 1.484 261 H HN 0.378 nan 8.280 nan 0.000 0.512 262 L N 5.815 127.012 121.223 -0.043 0.000 2.317 262 L HA 0.407 4.760 4.340 0.022 0.000 0.281 262 L C -0.623 176.149 176.870 -0.163 0.000 1.024 262 L CA -1.114 53.648 54.840 -0.131 0.000 0.810 262 L CB 2.015 44.017 42.059 -0.095 0.000 1.240 262 L HN 0.394 nan 8.230 nan 0.000 0.427 263 V N 4.780 124.537 119.914 -0.262 0.000 2.384 263 V HA 0.445 4.578 4.120 0.022 0.000 0.287 263 V C -0.033 175.896 176.094 -0.274 0.000 1.020 263 V CA -0.342 61.755 62.300 -0.340 0.000 0.850 263 V CB 1.739 33.338 31.823 -0.374 0.000 0.987 263 V HN 0.491 nan 8.190 nan 0.000 0.436 264 I N 5.628 126.038 120.570 -0.267 0.000 2.355 264 I HA 0.515 4.698 4.170 0.022 0.000 0.288 264 I C 0.235 176.248 176.117 -0.173 0.000 0.999 264 I CA -0.704 60.452 61.300 -0.240 0.000 1.163 264 I CB 1.331 39.173 38.000 -0.264 0.000 1.316 264 I HN 0.458 nan 8.210 nan 0.000 0.454 265 R N 6.033 126.449 120.500 -0.141 0.000 2.577 265 R HA 0.286 4.639 4.340 0.022 0.000 0.269 265 R C -1.667 174.660 176.300 0.045 0.000 1.084 265 R CA -1.986 54.078 56.100 -0.060 0.000 1.163 265 R CB 0.270 30.536 30.300 -0.057 0.000 1.100 265 R HN 0.248 nan 8.270 nan 0.000 0.547 266 P HA -0.143 nan 4.420 nan 0.000 0.217 266 P C 0.537 177.933 177.300 0.161 0.000 1.148 266 P CA 1.362 64.532 63.100 0.117 0.000 0.828 266 P CB 0.126 31.849 31.700 0.038 0.000 0.783 267 N N -1.319 117.441 118.700 0.099 0.000 2.521 267 N HA 0.043 4.796 4.740 0.022 0.000 0.188 267 N C 1.229 176.810 175.510 0.119 0.000 1.146 267 N CA 0.997 54.103 53.050 0.093 0.000 0.893 267 N CB -1.103 37.404 38.487 0.033 0.000 0.975 267 N HN 0.198 nan 8.380 nan 0.000 0.451 268 G N -0.441 108.425 108.800 0.109 0.000 2.175 268 G HA2 -0.302 3.671 3.960 0.022 0.000 0.244 268 G HA3 -0.302 3.671 3.960 0.022 0.000 0.244 268 G C -0.031 174.759 174.900 -0.183 0.000 0.982 268 G CA -0.158 44.859 45.100 -0.138 0.000 0.641 268 G HN 0.415 nan 8.290 nan 0.000 0.527 269 R N 0.035 120.468 120.500 -0.112 0.000 2.570 269 R HA 0.396 4.749 4.340 0.022 0.000 0.277 269 R C -0.174 176.028 176.300 -0.163 0.000 1.039 269 R CA 0.356 56.386 56.100 -0.116 0.000 1.065 269 R CB 1.056 31.310 30.300 -0.077 0.000 0.964 269 R HN 0.151 nan 8.270 nan 0.000 0.428 270 V N 1.907 121.722 119.914 -0.165 0.000 2.656 270 V HA 0.592 4.725 4.120 0.022 0.000 0.307 270 V C -0.418 175.577 176.094 -0.165 0.000 1.051 270 V CA -0.843 61.343 62.300 -0.190 0.000 0.893 270 V CB 1.919 33.615 31.823 -0.211 0.000 0.999 270 V HN 0.900 nan 8.190 nan 0.000 0.426 271 A N 4.085 126.803 122.820 -0.170 0.000 2.371 271 A HA 0.855 5.188 4.320 0.022 0.000 0.311 271 A C -1.256 176.226 177.584 -0.171 0.000 1.068 271 A CA -0.580 51.367 52.037 -0.150 0.000 0.744 271 A CB 1.465 20.385 19.000 -0.134 0.000 1.239 271 A HN 0.858 nan 8.150 nan 0.000 0.435 272 L N 2.903 124.048 121.223 -0.131 0.000 2.259 272 L HA 0.463 4.816 4.340 0.022 0.000 0.288 272 L C 1.065 177.870 176.870 -0.108 0.000 1.051 272 L CA 0.119 54.890 54.840 -0.115 0.000 0.824 272 L CB 0.431 42.453 42.059 -0.063 0.000 1.206 272 L HN 0.847 nan 8.230 nan 0.000 0.429 273 R N 1.905 122.295 120.500 -0.184 0.000 2.173 273 R HA 0.167 4.520 4.340 0.022 0.000 0.208 273 R C -0.002 176.286 176.300 -0.020 0.000 1.035 273 R CA 0.602 56.608 56.100 -0.157 0.000 1.004 273 R CB 0.372 30.454 30.300 -0.363 0.000 0.917 273 R HN 0.667 nan 8.270 nan 0.000 0.462 274 T N -0.224 114.346 114.554 0.027 0.000 2.957 274 T HA 0.412 4.775 4.350 0.022 0.000 0.336 274 T C -2.251 172.504 174.700 0.092 0.000 1.462 274 T CA -0.635 61.518 62.100 0.088 0.000 1.073 274 T CB 1.439 70.399 68.868 0.153 0.000 1.319 274 T HN -0.036 nan 8.240 nan 0.000 0.485 275 L N 3.585 124.860 121.223 0.086 0.000 2.381 275 L HA 0.736 5.089 4.340 0.022 0.000 0.274 275 L C 0.763 177.685 176.870 0.086 0.000 0.988 275 L CA 1.071 55.962 54.840 0.083 0.000 0.824 275 L CB 1.341 43.442 42.059 0.070 0.000 1.263 275 L HN 1.022 nan 8.230 nan 0.000 0.410 276 G N 2.559 111.416 108.800 0.094 0.000 2.249 276 G HA2 -0.276 3.697 3.960 0.022 0.000 0.273 276 G HA3 -0.276 3.697 3.960 0.022 0.000 0.273 276 G C -0.002 174.944 174.900 0.076 0.000 1.036 276 G CA 0.431 45.578 45.100 0.078 0.000 0.824 276 G HN 0.881 nan 8.290 nan 0.000 0.504 277 D N 0.728 121.204 120.400 0.127 0.000 2.346 277 D HA 0.382 5.035 4.640 0.022 0.000 0.260 277 D C 1.478 177.827 176.300 0.083 0.000 1.252 277 D CA 0.748 54.833 54.000 0.143 0.000 0.895 277 D CB 0.366 41.316 40.800 0.249 0.000 1.097 277 D HN 0.402 nan 8.370 nan 0.000 0.489 278 T N 0.177 114.637 114.554 -0.156 0.000 3.296 278 T HA 0.332 4.695 4.350 0.022 0.000 0.285 278 T C 1.569 175.915 174.700 -0.590 0.000 1.014 278 T CA -0.168 61.578 62.100 -0.591 0.000 0.920 278 T CB 0.477 69.103 68.868 -0.404 0.000 1.143 278 T HN 0.240 nan 8.240 nan 0.000 0.522 279 G N 1.986 110.619 108.800 -0.277 0.000 2.448 279 G HA2 -0.100 3.873 3.960 0.022 0.000 0.219 279 G HA3 -0.100 3.873 3.960 0.022 0.000 0.219 279 G C 0.996 175.838 174.900 -0.096 0.000 1.127 279 G CA 0.788 45.820 45.100 -0.113 0.000 0.766 279 G HN 0.745 nan 8.290 nan 0.000 0.552 280 F N -0.409 119.551 119.950 0.018 0.000 2.748 280 F HA 0.477 5.014 4.527 0.016 0.000 0.299 280 F C 1.041 176.842 175.800 0.002 0.000 1.154 280 F CA -0.611 57.395 58.000 0.008 0.000 1.446 280 F CB -0.256 38.746 39.000 0.003 0.000 1.112 280 F HN -0.093 nan 8.300 nan 0.000 0.584 281 M N 2.110 121.446 119.600 -0.440 0.000 2.300 281 M HA 0.398 4.891 4.480 0.022 0.000 0.348 281 M C -2.416 173.811 176.300 -0.123 0.000 1.151 281 M CA -1.922 53.242 55.300 -0.226 0.000 1.046 281 M CB 0.931 33.353 32.600 -0.297 0.000 1.647 281 M HN -0.269 nan 8.290 nan 0.000 0.451 282 P HA 0.093 nan 4.420 nan 0.000 0.266 282 P C -2.181 175.090 177.300 -0.049 0.000 1.195 282 P CA -0.818 62.260 63.100 -0.036 0.000 0.768 282 P CB -0.113 31.579 31.700 -0.013 0.000 0.838 283 P HA -0.185 nan 4.420 nan 0.000 0.218 283 P C 0.819 178.101 177.300 -0.031 0.000 1.148 283 P CA 1.445 64.520 63.100 -0.040 0.000 0.822 283 P CB -0.214 31.469 31.700 -0.028 0.000 0.784 284 D N -1.267 119.120 120.400 -0.022 0.000 2.378 284 D HA -0.113 4.540 4.640 0.022 0.000 0.227 284 D C 1.060 177.351 176.300 -0.015 0.000 1.012 284 D CA 0.855 54.846 54.000 -0.015 0.000 0.905 284 D CB -0.439 40.356 40.800 -0.008 0.000 0.895 284 D HN 0.092 nan 8.370 nan 0.000 0.532 285 K N 0.035 120.421 120.400 -0.024 0.000 2.358 285 K HA 0.263 4.597 4.320 0.022 0.000 0.200 285 K C 0.538 177.118 176.600 -0.034 0.000 1.030 285 K CA -0.320 55.953 56.287 -0.023 0.000 1.097 285 K CB 1.307 33.795 32.500 -0.019 0.000 0.862 285 K HN 0.278 nan 8.250 nan 0.000 0.534 286 I N 2.826 123.369 120.570 -0.045 0.000 2.325 286 I HA 0.054 4.237 4.170 0.022 0.000 0.291 286 I C 0.423 176.521 176.117 -0.031 0.000 1.019 286 I CA -0.105 61.163 61.300 -0.053 0.000 1.302 286 I CB 1.162 39.120 38.000 -0.070 0.000 1.401 286 I HN 0.008 nan 8.210 nan 0.000 0.485 287 T N 2.293 116.834 114.554 -0.022 0.000 2.883 287 T HA 0.501 4.864 4.350 0.022 0.000 0.296 287 T C 0.461 175.161 174.700 -0.000 0.000 1.117 287 T CA -0.904 61.191 62.100 -0.008 0.000 1.006 287 T CB 2.337 71.204 68.868 -0.001 0.000 1.191 287 T HN 0.521 nan 8.240 nan 0.000 0.508 288 R N 0.139 120.644 120.500 0.008 0.000 2.225 288 R HA 0.354 4.707 4.340 0.022 0.000 0.194 288 R C 0.567 176.894 176.300 0.044 0.000 0.957 288 R CA 0.426 56.540 56.100 0.022 0.000 1.042 288 R CB 0.376 30.689 30.300 0.020 0.000 1.004 288 R HN 0.883 nan 8.270 nan 0.000 0.509 289 S N 0.000 115.719 115.700 0.032 0.000 2.498 289 S HA 0.000 4.483 4.470 0.022 0.000 0.327 289 S CA 0.000 58.220 58.200 0.033 0.000 1.107 289 S CB 0.000 63.217 63.200 0.029 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517