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 1f4r_1_A DATA FIRST_RESID 82 DATA SEQUENCE HLTRLGLEFF DQPAVPLARA FLGQVLVRRL PNGTELRGRI VETEAYLGPE DATA SEQUENCE DEAAHSRGGR QTPRNRGMFM KPGTLYVYII YGMYFCMNIS SQGDGACVLL DATA SEQUENCE RALEPLEGLE TMRQLRSTXX XXXXXXVLKD RELCSGPSKL CQALAINKSF DATA SEQUENCE DQRDLAQDEA VWLERGPXXX XXXAVVAAAR VGVGHAGEWA RKPLRFYVRG DATA SEQUENCE SPWVSVVDRV AEQ 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 82 H HA 0.000 nan 4.556 nan 0.000 0.296 82 H C 0.000 175.206 175.328 -0.203 0.000 0.993 82 H CA 0.000 55.819 56.048 -0.382 0.000 1.023 82 H CB 0.000 29.582 29.762 -0.300 0.000 1.292 83 L N 2.305 123.446 121.223 -0.136 0.000 2.291 83 L HA -0.013 4.327 4.340 -0.001 0.000 0.214 83 L C 2.549 179.381 176.870 -0.063 0.000 1.120 83 L CA 2.233 57.025 54.840 -0.081 0.000 0.799 83 L CB 0.032 42.057 42.059 -0.056 0.000 0.925 83 L HN 0.797 nan 8.230 nan 0.000 0.446 84 T N -3.967 110.550 114.554 -0.062 0.000 3.014 84 T HA -0.006 4.344 4.350 -0.001 0.000 0.250 84 T C 1.125 175.813 174.700 -0.019 0.000 1.060 84 T CA -0.431 61.654 62.100 -0.026 0.000 1.040 84 T CB -0.045 68.835 68.868 0.019 0.000 0.971 84 T HN 0.111 nan 8.240 nan 0.000 0.497 85 R N 1.852 122.318 120.500 -0.058 0.000 2.504 85 R HA 0.105 4.444 4.340 -0.001 0.000 0.291 85 R C -0.430 175.876 176.300 0.011 0.000 0.974 85 R CA -0.065 56.029 56.100 -0.009 0.000 1.077 85 R CB -0.058 30.147 30.300 -0.158 0.000 0.926 85 R HN 0.414 nan 8.270 nan 0.000 0.407 86 L N 4.163 125.398 121.223 0.020 0.000 2.416 86 L HA 0.201 4.541 4.340 -0.001 0.000 0.272 86 L C 1.199 178.149 176.870 0.133 0.000 1.161 86 L CA 0.076 54.865 54.840 -0.085 0.000 0.845 86 L CB 1.036 42.827 42.059 -0.447 0.000 1.119 86 L HN 0.829 nan 8.230 nan 0.000 0.464 87 G N 1.410 110.287 108.800 0.129 0.000 2.613 87 G HA2 0.332 4.292 3.960 -0.001 0.000 0.303 87 G HA3 0.332 4.292 3.960 -0.001 0.000 0.303 87 G C 0.537 175.654 174.900 0.363 0.000 1.312 87 G CA -0.708 44.534 45.100 0.236 0.000 1.036 87 G HN 0.601 nan 8.290 nan 0.000 0.513 88 L N 0.156 121.571 121.223 0.320 0.000 2.034 88 L HA -0.209 4.130 4.340 -0.001 0.000 0.217 88 L C 2.778 179.811 176.870 0.271 0.000 1.077 88 L CA 3.120 58.154 54.840 0.324 0.000 0.769 88 L CB -0.571 41.599 42.059 0.184 0.000 0.890 88 L HN 0.760 nan 8.230 nan 0.000 0.435 89 E N -0.756 119.550 120.200 0.178 0.000 2.160 89 E HA -0.328 4.021 4.350 -0.001 0.000 0.195 89 E C 2.213 178.873 176.600 0.099 0.000 0.991 89 E CA 1.947 58.417 56.400 0.117 0.000 0.810 89 E CB -1.263 28.489 29.700 0.087 0.000 0.742 89 E HN 0.619 nan 8.360 nan 0.000 0.466 90 F N 1.144 121.059 119.950 -0.059 0.000 2.146 90 F HA -0.052 4.474 4.527 -0.001 0.000 0.298 90 F C 1.927 177.598 175.800 -0.215 0.000 1.096 90 F CA 1.309 59.186 58.000 -0.204 0.000 1.275 90 F CB -0.415 38.344 39.000 -0.402 0.000 1.008 90 F HN -0.106 nan 8.300 nan 0.000 0.480 91 F N -0.033 119.931 119.950 0.022 0.000 2.325 91 F HA -0.072 4.455 4.527 -0.001 0.000 0.299 91 F C 1.296 177.026 175.800 -0.117 0.000 1.090 91 F CA 0.804 58.765 58.000 -0.065 0.000 1.392 91 F CB -0.644 38.450 39.000 0.156 0.000 1.053 91 F HN -0.163 nan 8.300 nan 0.000 0.521 92 D N 1.905 122.354 120.400 0.083 0.000 2.662 92 D HA 0.040 4.680 4.640 -0.001 0.000 0.228 92 D C -0.366 175.899 176.300 -0.059 0.000 1.093 92 D CA 0.455 54.471 54.000 0.027 0.000 1.075 92 D CB -0.496 40.331 40.800 0.046 0.000 1.122 92 D HN 0.348 nan 8.370 nan 0.000 0.475 93 Q N 1.407 121.141 119.800 -0.110 0.000 2.456 93 Q HA 0.441 4.781 4.340 -0.001 0.000 0.283 93 Q C -2.504 173.417 176.000 -0.131 0.000 1.084 93 Q CA -2.039 53.673 55.803 -0.151 0.000 0.801 93 Q CB 2.695 31.275 28.738 -0.263 0.000 1.434 93 Q HN 0.161 nan 8.270 nan 0.000 0.419 94 P HA -0.006 nan 4.420 nan 0.000 0.272 94 P C -0.109 177.119 177.300 -0.120 0.000 1.230 94 P CA 0.285 63.331 63.100 -0.091 0.000 0.788 94 P CB 0.743 32.403 31.700 -0.066 0.000 0.949 95 A N 2.811 125.582 122.820 -0.081 0.000 1.881 95 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 95 A C 2.257 179.776 177.584 -0.108 0.000 1.215 95 A CA 2.665 54.658 52.037 -0.074 0.000 0.648 95 A CB -1.862 17.137 19.000 -0.002 0.000 0.832 95 A HN 0.382 nan 8.150 nan 0.000 0.455 96 V N 0.407 120.277 119.914 -0.073 0.000 2.255 96 V HA -0.181 3.939 4.120 -0.001 0.000 0.247 96 V C 0.000 175.903 176.094 -0.318 0.000 1.051 96 V CA 2.630 64.853 62.300 -0.128 0.000 1.018 96 V CB -1.554 30.252 31.823 -0.029 0.000 0.641 96 V HN 0.406 nan 8.190 nan 0.000 0.445 97 P HA -0.138 nan 4.420 nan 0.000 0.217 97 P C 2.014 179.102 177.300 -0.354 0.000 1.150 97 P CA 1.342 64.275 63.100 -0.278 0.000 0.832 97 P CB -0.002 31.577 31.700 -0.201 0.000 0.787 98 L N -0.892 120.092 121.223 -0.398 0.000 2.027 98 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 98 L C 2.223 178.645 176.870 -0.747 0.000 1.074 98 L CA 1.840 56.313 54.840 -0.612 0.000 0.745 98 L CB -0.913 40.795 42.059 -0.585 0.000 0.898 98 L HN -0.031 nan 8.230 nan 0.000 0.433 99 A N -0.016 122.492 122.820 -0.520 0.000 1.908 99 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 99 A C 2.247 179.676 177.584 -0.259 0.000 1.181 99 A CA 1.614 53.461 52.037 -0.316 0.000 0.627 99 A CB -0.476 18.505 19.000 -0.031 0.000 0.818 99 A HN 0.424 nan 8.150 nan 0.000 0.445 100 R N -0.715 119.498 120.500 -0.478 0.000 2.090 100 R HA 0.022 4.361 4.340 -0.001 0.000 0.228 100 R C 2.427 178.650 176.300 -0.128 0.000 1.110 100 R CA 1.044 56.911 56.100 -0.387 0.000 0.973 100 R CB -0.414 29.570 30.300 -0.527 0.000 0.869 100 R HN 0.491 nan 8.270 nan 0.000 0.440 101 A N 0.713 123.451 122.820 -0.136 0.000 2.015 101 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 101 A C 1.914 179.702 177.584 0.340 0.000 1.163 101 A CA 0.917 52.988 52.037 0.057 0.000 0.646 101 A CB -0.681 18.294 19.000 -0.040 0.000 0.806 101 A HN 0.270 nan 8.150 nan 0.000 0.448 102 F N 0.201 120.241 119.950 0.150 0.000 2.216 102 F HA -0.019 4.507 4.527 -0.001 0.000 0.300 102 F C 0.526 176.400 175.800 0.124 0.000 1.085 102 F CA -0.267 57.851 58.000 0.197 0.000 1.326 102 F CB -0.184 38.924 39.000 0.180 0.000 1.027 102 F HN 0.051 nan 8.300 nan 0.000 0.497 103 L N 0.671 122.066 121.223 0.288 0.000 2.513 103 L HA 0.055 4.395 4.340 -0.001 0.000 0.272 103 L C 1.314 178.264 176.870 0.133 0.000 1.187 103 L CA 0.806 55.759 54.840 0.188 0.000 0.895 103 L CB -0.066 42.085 42.059 0.154 0.000 1.147 103 L HN 0.440 nan 8.230 nan 0.000 0.483 104 G N 1.366 110.223 108.800 0.095 0.000 2.284 104 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.230 104 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.230 104 G C 0.336 175.248 174.900 0.020 0.000 1.021 104 G CA -0.510 44.622 45.100 0.054 0.000 0.619 104 G HN 0.515 nan 8.290 nan 0.000 0.510 105 Q N 0.386 120.203 119.800 0.028 0.000 2.417 105 Q HA 0.567 4.907 4.340 -0.001 0.000 0.241 105 Q C 0.282 176.246 176.000 -0.061 0.000 1.008 105 Q CA -0.160 55.621 55.803 -0.037 0.000 0.901 105 Q CB 1.683 30.387 28.738 -0.056 0.000 1.259 105 Q HN 0.408 nan 8.270 nan 0.000 0.489 106 V N 2.609 122.472 119.914 -0.085 0.000 2.398 106 V HA 0.215 4.335 4.120 -0.001 0.000 0.286 106 V C -0.237 175.772 176.094 -0.142 0.000 1.026 106 V CA -0.867 61.370 62.300 -0.105 0.000 0.868 106 V CB 1.372 33.140 31.823 -0.091 0.000 0.982 106 V HN 0.570 nan 8.190 nan 0.000 0.443 107 L N 7.214 128.332 121.223 -0.175 0.000 2.305 107 L HA 0.631 4.970 4.340 -0.001 0.000 0.281 107 L C -0.340 176.343 176.870 -0.312 0.000 1.085 107 L CA 0.488 55.193 54.840 -0.225 0.000 0.813 107 L CB 1.373 43.309 42.059 -0.206 0.000 1.157 107 L HN 0.450 nan 8.230 nan 0.000 0.436 108 V N 5.027 124.644 119.914 -0.495 0.000 2.604 108 V HA 0.652 4.772 4.120 -0.001 0.000 0.305 108 V C -0.474 175.167 176.094 -0.756 0.000 1.043 108 V CA -0.796 61.080 62.300 -0.706 0.000 0.888 108 V CB 1.698 32.831 31.823 -1.149 0.000 0.995 108 V HN 0.783 nan 8.190 nan 0.000 0.429 109 R N 3.292 123.469 120.500 -0.537 0.000 2.451 109 R HA 0.474 4.814 4.340 -0.001 0.000 0.307 109 R C -0.563 175.568 176.300 -0.281 0.000 0.965 109 R CA -0.515 55.364 56.100 -0.369 0.000 0.865 109 R CB 1.085 31.230 30.300 -0.260 0.000 1.174 109 R HN 0.758 nan 8.270 nan 0.000 0.455 110 R N 6.124 126.509 120.500 -0.192 0.000 2.196 110 R HA 0.310 4.649 4.340 -0.001 0.000 0.340 110 R C -0.627 175.698 176.300 0.041 0.000 1.043 110 R CA -0.397 55.693 56.100 -0.018 0.000 0.883 110 R CB 0.378 30.790 30.300 0.187 0.000 1.078 110 R HN 0.617 nan 8.270 nan 0.000 0.462 111 L N 6.240 127.475 121.223 0.019 0.000 2.475 111 L HA 0.283 4.622 4.340 -0.001 0.000 0.253 111 L C -1.386 175.510 176.870 0.043 0.000 1.198 111 L CA -2.112 52.747 54.840 0.031 0.000 0.814 111 L CB 0.699 42.763 42.059 0.008 0.000 1.134 111 L HN 0.488 nan 8.230 nan 0.000 0.478 112 P HA -0.131 nan 4.420 nan 0.000 0.218 112 P C 0.511 177.828 177.300 0.028 0.000 1.148 112 P CA 1.054 64.175 63.100 0.034 0.000 0.822 112 P CB -0.068 31.649 31.700 0.028 0.000 0.784 113 N N -1.012 117.702 118.700 0.023 0.000 2.551 113 N HA 0.048 4.788 4.740 -0.001 0.000 0.199 113 N C 1.266 176.789 175.510 0.023 0.000 1.277 113 N CA 0.915 53.976 53.050 0.019 0.000 0.870 113 N CB -1.310 37.185 38.487 0.013 0.000 1.028 113 N HN 0.164 nan 8.380 nan 0.000 0.452 114 G N -1.536 107.284 108.800 0.032 0.000 2.284 114 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.261 114 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.261 114 G C 0.355 175.280 174.900 0.041 0.000 0.997 114 G CA 0.802 45.928 45.100 0.042 0.000 0.621 114 G HN 0.507 nan 8.290 nan 0.000 0.534 115 T N 1.525 116.093 114.554 0.023 0.000 2.900 115 T HA 0.465 4.815 4.350 -0.001 0.000 0.307 115 T C 0.156 174.856 174.700 0.001 0.000 1.065 115 T CA 0.507 62.613 62.100 0.010 0.000 1.105 115 T CB 1.032 69.898 68.868 -0.003 0.000 0.979 115 T HN 0.445 nan 8.240 nan 0.000 0.544 116 E N 1.734 121.924 120.200 -0.016 0.000 2.199 116 E HA 0.418 4.768 4.350 -0.001 0.000 0.265 116 E C -0.724 175.817 176.600 -0.098 0.000 0.882 116 E CA -0.587 55.776 56.400 -0.062 0.000 0.759 116 E CB 1.679 31.359 29.700 -0.033 0.000 1.148 116 E HN 0.415 nan 8.360 nan 0.000 0.412 117 L N 2.899 124.036 121.223 -0.143 0.000 2.325 117 L HA 0.579 4.918 4.340 -0.001 0.000 0.279 117 L C 0.135 176.891 176.870 -0.190 0.000 1.054 117 L CA -0.641 54.112 54.840 -0.145 0.000 0.804 117 L CB 0.922 42.897 42.059 -0.141 0.000 1.200 117 L HN 0.352 nan 8.230 nan 0.000 0.436 118 R N 1.065 121.464 120.500 -0.167 0.000 2.628 118 R HA 0.728 5.068 4.340 -0.001 0.000 0.288 118 R C -0.649 175.543 176.300 -0.180 0.000 0.980 118 R CA -0.694 55.297 56.100 -0.181 0.000 0.891 118 R CB 2.365 32.577 30.300 -0.147 0.000 1.188 118 R HN 0.808 nan 8.270 nan 0.000 0.450 119 G N 1.623 110.312 108.800 -0.186 0.000 2.740 119 G HA2 0.335 4.294 3.960 -0.001 0.000 0.296 119 G HA3 0.335 4.294 3.960 -0.001 0.000 0.296 119 G C -1.470 173.334 174.900 -0.160 0.000 1.439 119 G CA -0.739 44.249 45.100 -0.187 0.000 1.066 119 G HN 0.451 nan 8.290 nan 0.000 0.527 120 R N 2.901 123.304 120.500 -0.162 0.000 2.265 120 R HA 0.427 4.766 4.340 -0.001 0.000 0.314 120 R C -0.037 176.221 176.300 -0.070 0.000 1.053 120 R CA -0.605 55.431 56.100 -0.108 0.000 0.931 120 R CB 0.460 30.698 30.300 -0.103 0.000 1.024 120 R HN 0.432 nan 8.270 nan 0.000 0.457 121 I N 5.829 126.383 120.570 -0.027 0.000 2.556 121 I HA -0.037 4.133 4.170 -0.001 0.000 0.284 121 I C 1.199 177.370 176.117 0.089 0.000 1.114 121 I CA -0.051 61.267 61.300 0.029 0.000 1.418 121 I CB 1.387 39.417 38.000 0.050 0.000 1.394 121 I HN 0.634 nan 8.210 nan 0.000 0.552 122 V N 1.322 121.310 119.914 0.123 0.000 3.451 122 V HA 0.383 4.503 4.120 -0.001 0.000 0.288 122 V C 0.232 176.471 176.094 0.242 0.000 1.502 122 V CA -0.009 62.401 62.300 0.182 0.000 1.026 122 V CB 0.110 32.054 31.823 0.203 0.000 0.840 122 V HN 0.821 nan 8.190 nan 0.000 0.437 123 E N 1.261 121.593 120.200 0.219 0.000 2.304 123 E HA 0.610 4.960 4.350 -0.001 0.000 0.277 123 E C -1.013 175.736 176.600 0.249 0.000 0.898 123 E CA 0.197 56.752 56.400 0.258 0.000 0.764 123 E CB 2.521 32.329 29.700 0.181 0.000 1.216 123 E HN 0.559 nan 8.360 nan 0.000 0.419 124 T N 0.633 115.369 114.554 0.304 0.000 2.816 124 T HA 0.600 4.950 4.350 -0.001 0.000 0.299 124 T C -0.725 174.163 174.700 0.313 0.000 1.230 124 T CA -0.908 61.385 62.100 0.321 0.000 1.007 124 T CB 1.901 71.002 68.868 0.388 0.000 1.289 124 T HN 0.395 nan 8.240 nan 0.000 0.508 125 E N -0.419 119.958 120.200 0.295 0.000 2.331 125 E HA 0.616 4.965 4.350 -0.001 0.000 0.275 125 E C -1.133 175.574 176.600 0.178 0.000 0.895 125 E CA -1.234 55.279 56.400 0.189 0.000 0.753 125 E CB 2.456 32.243 29.700 0.145 0.000 1.216 125 E HN 0.972 nan 8.360 nan 0.000 0.434 126 A N 2.451 125.306 122.820 0.058 0.000 2.306 126 A HA 0.597 4.917 4.320 -0.001 0.000 0.314 126 A C -1.484 175.914 177.584 -0.310 0.000 1.164 126 A CA -0.283 51.774 52.037 0.034 0.000 0.822 126 A CB 0.302 19.392 19.000 0.150 0.000 1.130 126 A HN 0.567 nan 8.150 nan 0.000 0.496 127 Y N 2.471 122.818 120.300 0.078 0.000 2.338 127 Y HA 0.294 4.843 4.550 -0.001 0.000 0.328 127 Y C 0.884 176.776 175.900 -0.013 0.000 0.965 127 Y CA -0.522 57.596 58.100 0.030 0.000 1.208 127 Y CB 1.621 40.089 38.460 0.013 0.000 1.132 127 Y HN 0.593 nan 8.280 nan 0.000 0.469 128 L N 2.487 123.718 121.223 0.013 0.000 2.376 128 L HA 0.143 4.483 4.340 -0.001 0.000 0.219 128 L C 1.348 178.170 176.870 -0.080 0.000 1.133 128 L CA 1.111 55.942 54.840 -0.015 0.000 0.816 128 L CB -0.690 41.395 42.059 0.044 0.000 0.933 128 L HN 0.970 nan 8.230 nan 0.000 0.449 129 G N -0.355 108.378 108.800 -0.111 0.000 2.395 129 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.201 129 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.201 129 G C -2.289 172.525 174.900 -0.145 0.000 1.206 129 G CA -0.192 44.828 45.100 -0.134 0.000 1.210 129 G HN -0.076 nan 8.290 nan 0.000 0.557 130 P HA 0.088 nan 4.420 nan 0.000 0.215 130 P C 1.973 179.183 177.300 -0.151 0.000 1.157 130 P CA 3.513 66.573 63.100 -0.067 0.000 0.868 130 P CB -0.246 31.449 31.700 -0.008 0.000 0.788 131 E N -0.147 119.934 120.200 -0.198 0.000 2.208 131 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 131 E C 1.054 177.161 176.600 -0.822 0.000 0.988 131 E CA 0.787 57.032 56.400 -0.258 0.000 0.828 131 E CB -1.284 28.394 29.700 -0.037 0.000 0.763 131 E HN 0.194 nan 8.360 nan 0.000 0.478 132 D N 0.827 120.590 120.400 -1.060 0.000 2.349 132 D HA 0.007 4.646 4.640 -0.001 0.000 0.266 132 D C 0.404 176.209 176.300 -0.826 0.000 1.293 132 D CA -0.098 52.964 54.000 -1.563 0.000 0.926 132 D CB 0.776 41.115 40.800 -0.768 0.000 1.090 132 D HN 0.161 nan 8.370 nan 0.000 0.502 133 E N 2.397 122.079 120.200 -0.863 0.000 2.516 133 E HA -0.058 4.291 4.350 -0.001 0.000 0.199 133 E C 1.122 177.693 176.600 -0.048 0.000 1.069 133 E CA 0.179 56.424 56.400 -0.259 0.000 0.876 133 E CB 0.267 29.929 29.700 -0.063 0.000 0.843 133 E HN 0.553 nan 8.360 nan 0.000 0.530 134 A N 0.370 123.189 122.820 -0.001 0.000 2.220 134 A HA 0.413 4.732 4.320 -0.001 0.000 0.211 134 A C 1.241 178.964 177.584 0.231 0.000 1.176 134 A CA 0.390 52.523 52.037 0.160 0.000 0.834 134 A CB 0.273 19.411 19.000 0.230 0.000 0.868 134 A HN 0.138 nan 8.150 nan 0.000 0.488 135 A N -1.028 121.889 122.820 0.161 0.000 2.302 135 A HA 0.495 4.815 4.320 -0.001 0.000 0.285 135 A C 0.576 178.232 177.584 0.120 0.000 1.105 135 A CA -0.276 51.856 52.037 0.159 0.000 0.816 135 A CB -0.114 18.973 19.000 0.146 0.000 1.067 135 A HN 0.544 nan 8.150 nan 0.000 0.489 136 H N 0.800 119.840 119.070 -0.050 0.000 2.456 136 H HA -0.105 4.450 4.556 -0.001 0.000 0.296 136 H C 1.751 177.067 175.328 -0.019 0.000 1.079 136 H CA 1.271 57.281 56.048 -0.062 0.000 1.322 136 H CB 0.290 30.001 29.762 -0.084 0.000 1.388 136 H HN 0.729 nan 8.280 nan 0.000 0.538 137 S N 1.249 117.029 115.700 0.132 0.000 2.710 137 S HA 0.008 4.477 4.470 -0.001 0.000 0.224 137 S C 0.678 175.321 174.600 0.073 0.000 0.948 137 S CA -0.735 57.553 58.200 0.146 0.000 0.949 137 S CB -0.386 62.875 63.200 0.101 0.000 0.778 137 S HN 0.327 nan 8.310 nan 0.000 0.498 138 R N 0.608 121.119 120.500 0.019 0.000 2.679 138 R HA 0.424 4.764 4.340 -0.001 0.000 0.268 138 R C 1.069 177.360 176.300 -0.015 0.000 1.044 138 R CA 0.341 56.416 56.100 -0.041 0.000 1.105 138 R CB -0.662 29.604 30.300 -0.057 0.000 0.989 138 R HN 0.340 nan 8.270 nan 0.000 0.447 139 G N 1.023 109.805 108.800 -0.030 0.000 2.249 139 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.273 139 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.273 139 G C 0.931 175.836 174.900 0.009 0.000 1.036 139 G CA 0.620 45.713 45.100 -0.011 0.000 0.824 139 G HN 1.696 nan 8.290 nan 0.000 0.504 140 G N -1.353 107.472 108.800 0.041 0.000 2.180 140 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.263 140 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.263 140 G C 0.582 175.500 174.900 0.031 0.000 0.989 140 G CA 1.004 46.149 45.100 0.075 0.000 0.692 140 G HN 1.116 nan 8.290 nan 0.000 0.526 141 R N 0.307 120.822 120.500 0.025 0.000 2.502 141 R HA 0.303 4.643 4.340 -0.001 0.000 0.292 141 R C 0.388 176.647 176.300 -0.068 0.000 0.998 141 R CA 0.569 56.652 56.100 -0.028 0.000 1.056 141 R CB 0.397 30.686 30.300 -0.017 0.000 0.939 141 R HN 0.476 nan 8.270 nan 0.000 0.411 142 Q N 2.267 121.933 119.800 -0.225 0.000 2.295 142 Q HA 0.208 4.548 4.340 -0.001 0.000 0.259 142 Q C -1.195 174.629 176.000 -0.294 0.000 0.966 142 Q CA -0.409 55.119 55.803 -0.458 0.000 0.763 142 Q CB 1.842 30.006 28.738 -0.957 0.000 1.283 142 Q HN 0.788 nan 8.270 nan 0.000 0.445 143 T N -0.629 113.802 114.554 -0.205 0.000 2.773 143 T HA 0.600 4.950 4.350 -0.001 0.000 0.278 143 T C -2.086 172.552 174.700 -0.103 0.000 1.011 143 T CA -1.320 60.700 62.100 -0.134 0.000 1.014 143 T CB 1.397 70.210 68.868 -0.091 0.000 1.293 143 T HN 0.331 nan 8.240 nan 0.000 0.554 144 P HA -0.044 nan 4.420 nan 0.000 0.221 144 P C 1.418 178.727 177.300 0.014 0.000 1.150 144 P CA 0.687 63.771 63.100 -0.026 0.000 0.800 144 P CB 0.207 31.899 31.700 -0.014 0.000 0.787 145 R N 1.877 122.391 120.500 0.024 0.000 2.073 145 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 145 R C 1.321 177.704 176.300 0.139 0.000 1.134 145 R CA 2.106 58.270 56.100 0.106 0.000 0.952 145 R CB -0.494 29.863 30.300 0.095 0.000 0.850 145 R HN 0.218 nan 8.270 nan 0.000 0.433 146 N N -0.068 118.604 118.700 -0.048 0.000 2.251 146 N HA -0.027 4.713 4.740 -0.001 0.000 0.217 146 N C 1.082 176.453 175.510 -0.232 0.000 1.124 146 N CA -0.142 52.654 53.050 -0.423 0.000 0.843 146 N CB -0.023 38.245 38.487 -0.365 0.000 1.024 146 N HN 0.200 nan 8.380 nan 0.000 0.501 147 R N 0.545 121.007 120.500 -0.063 0.000 2.117 147 R HA -0.116 4.223 4.340 -0.001 0.000 0.243 147 R C 1.875 178.223 176.300 0.081 0.000 1.143 147 R CA 1.791 57.908 56.100 0.028 0.000 0.968 147 R CB -0.798 29.506 30.300 0.007 0.000 0.863 147 R HN 0.383 nan 8.270 nan 0.000 0.444 148 G N 1.032 109.840 108.800 0.013 0.000 2.505 148 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.220 148 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.220 148 G C 1.430 176.338 174.900 0.012 0.000 1.145 148 G CA 1.255 46.388 45.100 0.055 0.000 0.761 148 G HN 0.326 nan 8.290 nan 0.000 0.571 149 M N -0.571 118.953 119.600 -0.127 0.000 2.267 149 M HA 0.031 4.511 4.480 -0.001 0.000 0.263 149 M C 1.715 177.829 176.300 -0.310 0.000 1.063 149 M CA 1.112 56.284 55.300 -0.214 0.000 1.090 149 M CB -0.194 32.179 32.600 -0.379 0.000 1.392 149 M HN 0.239 nan 8.290 nan 0.000 0.422 150 F N -0.859 119.042 119.950 -0.082 0.000 2.765 150 F HA 0.263 4.790 4.527 -0.001 0.000 0.302 150 F C 0.963 176.748 175.800 -0.025 0.000 1.111 150 F CA 0.006 57.977 58.000 -0.049 0.000 1.359 150 F CB -0.307 38.658 39.000 -0.059 0.000 1.097 150 F HN 0.014 nan 8.300 nan 0.000 0.577 151 M N 0.222 119.883 119.600 0.100 0.000 2.363 151 M HA 0.214 4.694 4.480 -0.001 0.000 0.280 151 M C 0.426 176.751 176.300 0.042 0.000 1.182 151 M CA -0.925 54.417 55.300 0.070 0.000 0.974 151 M CB 0.678 33.315 32.600 0.062 0.000 1.452 151 M HN -0.111 nan 8.290 nan 0.000 0.507 152 K N 0.550 120.973 120.400 0.039 0.000 2.524 152 K HA 0.121 4.441 4.320 -0.001 0.000 0.279 152 K C -2.666 173.955 176.600 0.034 0.000 0.993 152 K CA -0.893 55.416 56.287 0.037 0.000 1.030 152 K CB -0.501 32.022 32.500 0.039 0.000 0.891 152 K HN 0.109 nan 8.250 nan 0.000 0.488 153 P HA -0.051 nan 4.420 nan 0.000 0.262 153 P C 0.558 177.888 177.300 0.049 0.000 1.182 153 P CA 1.349 64.495 63.100 0.076 0.000 0.761 153 P CB 0.714 32.480 31.700 0.110 0.000 0.795 154 G N 1.381 110.139 108.800 -0.071 0.000 2.213 154 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.226 154 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.226 154 G C 0.278 175.004 174.900 -0.289 0.000 0.992 154 G CA -0.183 44.604 45.100 -0.522 0.000 0.632 154 G HN 0.575 nan 8.290 nan 0.000 0.511 155 T N 2.375 116.875 114.554 -0.090 0.000 2.884 155 T HA 0.560 4.909 4.350 -0.001 0.000 0.298 155 T C 0.824 175.543 174.700 0.031 0.000 0.998 155 T CA -0.074 62.014 62.100 -0.019 0.000 1.124 155 T CB 1.245 70.128 68.868 0.025 0.000 0.931 155 T HN 0.330 nan 8.240 nan 0.000 0.531 156 L N 3.057 124.314 121.223 0.058 0.000 2.395 156 L HA 0.385 4.724 4.340 -0.001 0.000 0.269 156 L C -0.521 176.480 176.870 0.220 0.000 1.133 156 L CA -0.793 54.116 54.840 0.115 0.000 0.812 156 L CB 0.390 42.511 42.059 0.103 0.000 1.125 156 L HN 0.622 nan 8.230 nan 0.000 0.452 157 Y N 2.886 123.239 120.300 0.088 0.000 2.488 157 Y HA 0.512 5.061 4.550 -0.001 0.000 0.330 157 Y C -1.197 174.792 175.900 0.148 0.000 1.013 157 Y CA -1.217 56.960 58.100 0.127 0.000 1.304 157 Y CB 1.027 39.566 38.460 0.133 0.000 1.098 157 Y HN 0.167 nan 8.280 nan 0.000 0.498 158 V N 8.428 128.361 119.914 0.032 0.000 2.417 158 V HA 0.442 4.561 4.120 -0.001 0.000 0.291 158 V C -0.855 175.226 176.094 -0.022 0.000 1.024 158 V CA -0.711 61.527 62.300 -0.102 0.000 0.861 158 V CB 0.732 32.546 31.823 -0.015 0.000 0.985 158 V HN 0.637 nan 8.190 nan 0.000 0.436 159 Y N 3.341 123.540 120.300 -0.168 0.000 2.576 159 Y HA 0.836 5.385 4.550 -0.001 0.000 0.346 159 Y C -0.766 175.209 175.900 0.126 0.000 1.018 159 Y CA -1.800 56.294 58.100 -0.010 0.000 1.050 159 Y CB 1.342 39.746 38.460 -0.093 0.000 1.280 159 Y HN 0.447 nan 8.280 nan 0.000 0.474 160 I N 3.948 124.729 120.570 0.351 0.000 2.365 160 I HA 0.402 4.572 4.170 -0.001 0.000 0.291 160 I C -0.469 175.767 176.117 0.198 0.000 1.004 160 I CA -0.560 60.828 61.300 0.147 0.000 1.311 160 I CB 1.382 39.429 38.000 0.078 0.000 1.401 160 I HN 0.673 nan 8.210 nan 0.000 0.491 161 I N 6.069 126.686 120.570 0.078 0.000 2.569 161 I HA 0.257 4.427 4.170 -0.001 0.000 0.296 161 I C -0.500 175.654 176.117 0.061 0.000 1.028 161 I CA -0.496 60.846 61.300 0.070 0.000 1.082 161 I CB 1.057 39.138 38.000 0.136 0.000 1.264 161 I HN 0.695 nan 8.210 nan 0.000 0.429 162 Y N 4.648 124.988 120.300 0.067 0.000 4.324 162 Y HA -0.249 4.301 4.550 -0.000 0.000 0.224 162 Y C 1.378 177.244 175.900 -0.057 0.000 1.113 162 Y CA 0.980 59.093 58.100 0.021 0.000 1.887 162 Y CB -1.896 36.600 38.460 0.060 0.000 1.602 162 Y HN 0.933 nan 8.280 nan 0.000 0.654 163 G N 0.366 109.170 108.800 0.006 0.000 2.390 163 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.299 163 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.299 163 G C 0.539 175.349 174.900 -0.149 0.000 1.002 163 G CA 1.005 46.071 45.100 -0.057 0.000 0.979 163 G HN 0.699 nan 8.290 nan 0.000 0.513 164 M N -2.901 116.546 119.600 -0.255 0.000 1.783 164 M HA 0.288 4.767 4.480 -0.001 0.000 0.369 164 M C -0.469 175.364 176.300 -0.779 0.000 0.815 164 M CA 0.061 55.050 55.300 -0.518 0.000 1.173 164 M CB 0.924 33.158 32.600 -0.610 0.000 2.339 164 M HN 0.190 nan 8.290 nan 0.000 0.836 165 Y N -0.641 119.472 120.300 -0.312 0.000 2.605 165 Y HA 0.612 5.161 4.550 -0.001 0.000 0.343 165 Y C -0.913 174.657 175.900 -0.549 0.000 1.036 165 Y CA -1.024 56.841 58.100 -0.391 0.000 1.065 165 Y CB 1.612 39.999 38.460 -0.122 0.000 1.288 165 Y HN -0.092 nan 8.280 nan 0.000 0.481 166 F N 0.004 120.012 119.950 0.097 0.000 2.507 166 F HA 0.659 5.186 4.527 -0.000 0.000 0.327 166 F C -0.527 175.134 175.800 -0.232 0.000 1.068 166 F CA -0.860 57.083 58.000 -0.096 0.000 0.965 166 F CB 1.453 40.402 39.000 -0.085 0.000 1.192 166 F HN 0.239 nan 8.300 nan 0.000 0.476 167 C N 2.846 121.974 119.300 -0.287 0.000 2.396 167 C HA 0.545 5.005 4.460 -0.001 0.000 0.321 167 C C -0.285 174.469 174.990 -0.392 0.000 1.233 167 C CA -0.965 57.781 59.018 -0.452 0.000 1.440 167 C CB 1.196 28.400 27.740 -0.895 0.000 2.110 167 C HN 0.838 nan 8.230 nan 0.000 0.473 168 M N 5.372 124.845 119.600 -0.212 0.000 2.101 168 M HA 0.393 4.873 4.480 -0.001 0.000 0.340 168 M C -0.831 175.436 176.300 -0.055 0.000 1.057 168 M CA 0.304 55.520 55.300 -0.138 0.000 0.984 168 M CB 0.162 32.695 32.600 -0.112 0.000 1.560 168 M HN 0.743 nan 8.290 nan 0.000 0.435 169 N N 4.731 123.421 118.700 -0.017 0.000 2.362 169 N HA 0.584 5.324 4.740 -0.001 0.000 0.299 169 N C -1.563 174.055 175.510 0.180 0.000 1.170 169 N CA -0.575 52.547 53.050 0.119 0.000 0.825 169 N CB 2.301 40.887 38.487 0.164 0.000 1.299 169 N HN 0.487 nan 8.380 nan 0.000 0.502 170 I N 0.561 121.283 120.570 0.254 0.000 2.410 170 I HA 0.111 4.281 4.170 -0.001 0.000 0.286 170 I C 0.618 176.869 176.117 0.224 0.000 1.009 170 I CA -0.390 61.057 61.300 0.245 0.000 1.111 170 I CB 1.513 39.750 38.000 0.396 0.000 1.262 170 I HN 0.371 nan 8.210 nan 0.000 0.443 171 S N 4.326 120.112 115.700 0.143 0.000 2.558 171 S HA 0.358 4.827 4.470 -0.001 0.000 0.288 171 S C 0.368 175.020 174.600 0.086 0.000 1.318 171 S CA 0.008 58.259 58.200 0.085 0.000 1.056 171 S CB 0.175 63.399 63.200 0.040 0.000 0.853 171 S HN 0.773 nan 8.310 nan 0.000 0.505 172 S N 3.773 119.496 115.700 0.037 0.000 2.751 172 S HA 0.458 4.927 4.470 -0.001 0.000 0.310 172 S C -0.428 174.164 174.600 -0.014 0.000 1.128 172 S CA -0.929 57.280 58.200 0.016 0.000 0.931 172 S CB 0.867 64.047 63.200 -0.033 0.000 1.177 172 S HN 0.893 nan 8.310 nan 0.000 0.530 173 Q N 0.078 119.863 119.800 -0.025 0.000 2.315 173 Q HA 0.421 4.760 4.340 -0.001 0.000 0.289 173 Q C 0.249 176.223 176.000 -0.045 0.000 1.044 173 Q CA 1.087 56.873 55.803 -0.027 0.000 0.920 173 Q CB -0.284 28.434 28.738 -0.033 0.000 1.214 173 Q HN 1.483 nan 8.270 nan 0.000 0.392 174 G N 3.617 112.389 108.800 -0.047 0.000 3.225 174 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.686 174 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.686 174 G C -1.453 173.364 174.900 -0.139 0.000 1.105 174 G CA -0.554 44.505 45.100 -0.068 0.000 0.831 174 G HN 0.778 nan 8.290 nan 0.000 0.578 175 D N 0.802 121.117 120.400 -0.141 0.000 2.371 175 D HA 0.472 5.112 4.640 -0.001 0.000 0.256 175 D C 1.343 177.214 176.300 -0.715 0.000 1.193 175 D CA 1.689 55.503 54.000 -0.310 0.000 0.881 175 D CB 0.946 41.778 40.800 0.053 0.000 1.143 175 D HN 1.762 nan 8.370 nan 0.000 0.473 176 G N 1.523 109.471 108.800 -1.420 0.000 2.157 176 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.239 176 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.239 176 G C 0.206 174.823 174.900 -0.471 0.000 0.982 176 G CA -0.098 44.254 45.100 -1.247 0.000 0.650 176 G HN 0.808 nan 8.290 nan 0.000 0.527 177 A N -0.571 122.046 122.820 -0.337 0.000 2.330 177 A HA 0.938 5.258 4.320 -0.001 0.000 0.327 177 A C 0.455 178.009 177.584 -0.051 0.000 1.155 177 A CA 0.244 52.206 52.037 -0.126 0.000 0.803 177 A CB 1.344 20.289 19.000 -0.092 0.000 1.208 177 A HN 2.067 nan 8.150 nan 0.000 0.477 178 C N -0.507 118.833 119.300 0.066 0.000 3.320 178 C HA 0.837 5.296 4.460 -0.001 0.000 0.335 178 C C -1.056 174.065 174.990 0.218 0.000 1.430 178 C CA -0.714 58.383 59.018 0.131 0.000 1.271 178 C CB 0.806 28.647 27.740 0.168 0.000 1.609 178 C HN 0.781 nan 8.230 nan 0.000 0.457 179 V N 1.795 121.856 119.914 0.246 0.000 2.444 179 V HA 0.585 4.705 4.120 -0.001 0.000 0.294 179 V C -0.334 175.975 176.094 0.358 0.000 1.022 179 V CA -0.193 62.283 62.300 0.294 0.000 0.850 179 V CB 1.294 33.231 31.823 0.190 0.000 0.992 179 V HN 0.892 nan 8.190 nan 0.000 0.426 180 L N 6.533 127.979 121.223 0.373 0.000 2.326 180 L HA 0.564 4.903 4.340 -0.001 0.000 0.278 180 L C -0.539 176.489 176.870 0.263 0.000 1.092 180 L CA 0.249 55.254 54.840 0.274 0.000 0.810 180 L CB 0.973 43.209 42.059 0.295 0.000 1.153 180 L HN 0.528 nan 8.230 nan 0.000 0.439 181 L N 6.335 127.663 121.223 0.175 0.000 2.264 181 L HA 0.487 4.827 4.340 -0.001 0.000 0.289 181 L C 0.979 177.906 176.870 0.095 0.000 1.044 181 L CA -0.326 54.602 54.840 0.146 0.000 0.807 181 L CB 1.098 43.196 42.059 0.065 0.000 1.192 181 L HN 0.748 nan 8.230 nan 0.000 0.425 182 R N 2.278 122.845 120.500 0.112 0.000 2.250 182 R HA 0.451 4.791 4.340 -0.001 0.000 0.194 182 R C 0.001 176.329 176.300 0.048 0.000 0.927 182 R CA 0.156 56.301 56.100 0.075 0.000 1.052 182 R CB 0.967 31.324 30.300 0.095 0.000 1.055 182 R HN 0.697 nan 8.270 nan 0.000 0.537 183 A N 0.928 123.786 122.820 0.063 0.000 2.594 183 A HA 0.595 4.914 4.320 -0.001 0.000 0.296 183 A C -1.541 176.075 177.584 0.053 0.000 1.061 183 A CA -0.711 51.359 52.037 0.054 0.000 0.689 183 A CB 1.196 20.237 19.000 0.069 0.000 1.280 183 A HN 0.045 nan 8.150 nan 0.000 0.406 184 L N 0.651 121.886 121.223 0.019 0.000 2.333 184 L HA 0.640 4.979 4.340 -0.001 0.000 0.263 184 L C 0.128 176.937 176.870 -0.101 0.000 1.014 184 L CA -0.657 54.159 54.840 -0.040 0.000 0.820 184 L CB 2.182 44.184 42.059 -0.094 0.000 1.352 184 L HN 0.876 nan 8.230 nan 0.000 0.421 185 E N 2.802 122.852 120.200 -0.250 0.000 2.046 185 E HA 0.326 4.676 4.350 -0.001 0.000 0.279 185 E C -2.466 173.753 176.600 -0.635 0.000 0.989 185 E CA -1.872 54.098 56.400 -0.717 0.000 0.798 185 E CB 1.321 30.584 29.700 -0.729 0.000 1.086 185 E HN 0.225 nan 8.360 nan 0.000 0.399 186 P HA -0.043 nan 4.420 nan 0.000 0.265 186 P C -0.122 176.940 177.300 -0.398 0.000 1.193 186 P CA 0.398 63.243 63.100 -0.424 0.000 0.765 186 P CB 0.687 32.179 31.700 -0.345 0.000 0.823 187 L N 1.316 122.385 121.223 -0.256 0.000 2.694 187 L HA 0.304 4.643 4.340 -0.001 0.000 0.228 187 L C 0.716 177.507 176.870 -0.133 0.000 1.048 187 L CA 0.475 55.199 54.840 -0.193 0.000 0.887 187 L CB 0.198 42.160 42.059 -0.163 0.000 1.265 187 L HN 0.362 nan 8.230 nan 0.000 0.492 188 E N -0.841 119.285 120.200 -0.124 0.000 2.392 188 E HA 0.432 4.781 4.350 -0.001 0.000 0.279 188 E C -0.322 176.226 176.600 -0.087 0.000 0.964 188 E CA -0.081 56.265 56.400 -0.089 0.000 0.777 188 E CB 2.221 31.877 29.700 -0.074 0.000 1.249 188 E HN 0.100 nan 8.360 nan 0.000 0.449 189 G N 1.417 110.179 108.800 -0.064 0.000 2.143 189 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.248 189 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.248 189 G C 0.816 175.682 174.900 -0.055 0.000 0.991 189 G CA 0.250 45.316 45.100 -0.057 0.000 0.689 189 G HN 0.427 nan 8.290 nan 0.000 0.522 190 L N -0.064 121.125 121.223 -0.057 0.000 2.051 190 L HA -0.128 4.211 4.340 -0.001 0.000 0.214 190 L C 2.709 179.562 176.870 -0.028 0.000 1.076 190 L CA 2.499 57.310 54.840 -0.048 0.000 0.758 190 L CB -0.774 41.259 42.059 -0.042 0.000 0.890 190 L HN 0.337 nan 8.230 nan 0.000 0.433 191 E N -0.548 119.639 120.200 -0.022 0.000 2.106 191 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 191 E C 2.133 178.725 176.600 -0.013 0.000 0.984 191 E CA 1.374 57.767 56.400 -0.012 0.000 0.806 191 E CB -0.289 29.406 29.700 -0.009 0.000 0.750 191 E HN 0.472 nan 8.360 nan 0.000 0.458 192 T N 1.169 115.711 114.554 -0.020 0.000 2.857 192 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 192 T C 2.037 176.724 174.700 -0.022 0.000 1.048 192 T CA 0.954 63.043 62.100 -0.019 0.000 1.139 192 T CB -0.091 68.761 68.868 -0.025 0.000 0.874 192 T HN 0.109 nan 8.240 nan 0.000 0.455 193 M N 0.637 120.218 119.600 -0.031 0.000 2.086 193 M HA -0.089 4.391 4.480 -0.001 0.000 0.261 193 M C 2.574 178.865 176.300 -0.015 0.000 1.067 193 M CA 1.564 56.844 55.300 -0.033 0.000 1.116 193 M CB -0.414 32.158 32.600 -0.046 0.000 1.348 193 M HN 0.075 nan 8.290 nan 0.000 0.407 194 R N 0.553 121.048 120.500 -0.009 0.000 2.096 194 R HA -0.216 4.124 4.340 -0.001 0.000 0.240 194 R C 2.120 178.423 176.300 0.005 0.000 1.139 194 R CA 2.054 58.155 56.100 0.002 0.000 0.952 194 R CB -0.184 30.119 30.300 0.005 0.000 0.854 194 R HN 0.492 nan 8.270 nan 0.000 0.436 195 Q N 0.090 119.891 119.800 0.002 0.000 2.084 195 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 195 Q C 2.295 178.301 176.000 0.009 0.000 0.978 195 Q CA 1.534 57.340 55.803 0.006 0.000 0.844 195 Q CB -0.101 28.639 28.738 0.003 0.000 0.898 195 Q HN 0.381 nan 8.270 nan 0.000 0.426 196 L N 0.079 121.305 121.223 0.005 0.000 2.079 196 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 196 L C 2.184 179.068 176.870 0.023 0.000 1.081 196 L CA 1.167 56.013 54.840 0.011 0.000 0.752 196 L CB -0.160 41.898 42.059 -0.002 0.000 0.896 196 L HN 0.112 nan 8.230 nan 0.000 0.433 197 R N -1.081 119.430 120.500 0.018 0.000 2.320 197 R HA 0.063 4.403 4.340 -0.001 0.000 0.211 197 R C 1.753 178.071 176.300 0.030 0.000 0.931 197 R CA 0.012 56.129 56.100 0.028 0.000 1.071 197 R CB 0.214 30.525 30.300 0.018 0.000 1.025 197 R HN 0.191 nan 8.270 nan 0.000 0.495 198 S N 0.220 115.935 115.700 0.025 0.000 2.528 198 S HA 0.104 4.573 4.470 -0.001 0.000 0.219 198 S C 0.927 175.542 174.600 0.026 0.000 0.985 198 S CA 0.829 59.043 58.200 0.023 0.000 0.914 198 S CB 0.291 63.501 63.200 0.016 0.000 0.776 198 S HN 0.711 nan 8.310 nan 0.000 0.526 209 L N 4.068 125.300 121.223 0.014 0.000 2.276 209 L HA 0.731 5.071 4.340 -0.001 0.000 0.286 209 L C 0.863 177.749 176.870 0.026 0.000 1.061 209 L CA -0.565 54.286 54.840 0.018 0.000 0.807 209 L CB 1.377 43.448 42.059 0.020 0.000 1.177 209 L HN 0.922 nan 8.230 nan 0.000 0.429 210 K N 1.510 121.926 120.400 0.027 0.000 2.298 210 K HA 0.091 4.411 4.320 -0.001 0.000 0.280 210 K C 0.686 177.331 176.600 0.075 0.000 1.032 210 K CA -0.440 55.869 56.287 0.037 0.000 0.958 210 K CB 0.161 32.670 32.500 0.015 0.000 0.978 210 K HN 0.689 nan 8.250 nan 0.000 0.472 211 D N 1.113 121.584 120.400 0.119 0.000 2.244 211 D HA -0.205 4.434 4.640 -0.001 0.000 0.197 211 D C 1.622 178.123 176.300 0.334 0.000 1.006 211 D CA 1.521 55.650 54.000 0.216 0.000 0.888 211 D CB 0.220 41.209 40.800 0.314 0.000 0.912 211 D HN 0.606 nan 8.370 nan 0.000 0.452 212 R N 0.909 121.538 120.500 0.215 0.000 2.285 212 R HA -0.057 4.283 4.340 -0.001 0.000 0.213 212 R C 1.189 177.550 176.300 0.102 0.000 1.068 212 R CA 0.741 56.916 56.100 0.124 0.000 1.004 212 R CB 0.054 30.297 30.300 -0.094 0.000 0.873 212 R HN 0.249 nan 8.270 nan 0.000 0.467 213 E N -1.138 119.112 120.200 0.084 0.000 2.498 213 E HA 0.089 4.439 4.350 -0.001 0.000 0.203 213 E C 1.010 177.635 176.600 0.042 0.000 1.013 213 E CA -0.133 56.292 56.400 0.042 0.000 0.927 213 E CB 0.399 30.110 29.700 0.018 0.000 1.012 213 E HN 0.245 nan 8.360 nan 0.000 0.482 214 L N -0.412 120.853 121.223 0.070 0.000 2.049 214 L HA -0.049 4.291 4.340 -0.001 0.000 0.203 214 L C 1.438 178.315 176.870 0.013 0.000 1.074 214 L CA 0.872 55.733 54.840 0.034 0.000 0.749 214 L CB 0.107 42.184 42.059 0.028 0.000 0.907 214 L HN 0.247 nan 8.230 nan 0.000 0.439 215 C N -0.900 118.420 119.300 0.033 0.000 3.098 215 C HA 0.145 4.604 4.460 -0.001 0.000 0.265 215 C C 1.519 176.529 174.990 0.033 0.000 1.572 215 C CA -0.671 58.350 59.018 0.006 0.000 1.788 215 C CB -0.800 26.922 27.740 -0.030 0.000 2.982 215 C HN 0.424 nan 8.230 nan 0.000 0.532 216 S N 0.837 116.568 115.700 0.052 0.000 3.811 216 S HA 0.530 4.999 4.470 -0.001 0.000 0.205 216 S C 0.340 174.936 174.600 -0.007 0.000 1.445 216 S CA 0.270 58.497 58.200 0.044 0.000 1.097 216 S CB -0.220 63.007 63.200 0.045 0.000 1.350 216 S HN 0.829 nan 8.310 nan 0.000 0.471 217 G N 1.845 110.635 108.800 -0.017 0.000 2.404 217 G HA2 0.425 4.385 3.960 -0.001 0.000 0.298 217 G HA3 0.425 4.385 3.960 -0.001 0.000 0.298 217 G C -2.756 172.116 174.900 -0.047 0.000 1.577 217 G CA -0.896 44.178 45.100 -0.043 0.000 0.847 217 G HN -0.001 nan 8.290 nan 0.000 0.598 218 P HA -0.093 nan 4.420 nan 0.000 0.215 218 P C 1.672 178.928 177.300 -0.074 0.000 1.153 218 P CA 1.713 64.786 63.100 -0.045 0.000 0.853 218 P CB 0.301 31.982 31.700 -0.032 0.000 0.788 219 S N -0.201 115.430 115.700 -0.115 0.000 2.406 219 S HA -0.008 4.462 4.470 -0.001 0.000 0.224 219 S C 1.880 176.419 174.600 -0.102 0.000 1.030 219 S CA 0.856 58.982 58.200 -0.124 0.000 0.958 219 S CB -0.437 62.574 63.200 -0.315 0.000 0.811 219 S HN 0.248 nan 8.310 nan 0.000 0.489 220 K N 1.419 121.736 120.400 -0.138 0.000 2.032 220 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 220 K C 2.173 178.745 176.600 -0.046 0.000 1.048 220 K CA 1.550 57.786 56.287 -0.084 0.000 0.927 220 K CB -0.637 31.817 32.500 -0.076 0.000 0.712 220 K HN 0.364 nan 8.250 nan 0.000 0.441 221 L N -0.319 120.873 121.223 -0.053 0.000 2.083 221 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 221 L C 2.203 179.026 176.870 -0.079 0.000 1.083 221 L CA 1.590 56.392 54.840 -0.063 0.000 0.752 221 L CB -1.127 40.894 42.059 -0.062 0.000 0.899 221 L HN 0.049 nan 8.230 nan 0.000 0.433 222 C N -0.411 118.854 119.300 -0.059 0.000 2.425 222 C HA -0.137 4.323 4.460 -0.001 0.000 0.277 222 C C 2.913 177.884 174.990 -0.033 0.000 1.280 222 C CA 1.251 60.227 59.018 -0.068 0.000 1.744 222 C CB -0.902 26.853 27.740 0.026 0.000 1.989 222 C HN 0.743 nan 8.230 nan 0.000 0.491 223 Q N 0.533 120.356 119.800 0.039 0.000 2.046 223 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 223 Q C 2.320 178.319 176.000 -0.002 0.000 0.975 223 Q CA 1.721 57.562 55.803 0.063 0.000 0.836 223 Q CB -0.240 28.553 28.738 0.092 0.000 0.896 223 Q HN 0.665 nan 8.270 nan 0.000 0.428 224 A N 0.330 123.133 122.820 -0.029 0.000 1.972 224 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 224 A C 1.648 179.181 177.584 -0.084 0.000 1.169 224 A CA 0.967 52.975 52.037 -0.049 0.000 0.635 224 A CB -0.278 18.690 19.000 -0.053 0.000 0.810 224 A HN 0.430 nan 8.150 nan 0.000 0.446 225 L N -1.769 119.379 121.223 -0.124 0.000 2.700 225 L HA 0.346 4.685 4.340 -0.001 0.000 0.234 225 L C 1.179 177.919 176.870 -0.217 0.000 1.156 225 L CA 0.276 55.009 54.840 -0.179 0.000 0.946 225 L CB -0.389 41.531 42.059 -0.231 0.000 1.216 225 L HN 0.475 nan 8.230 nan 0.000 0.493 226 A N 1.063 123.787 122.820 -0.160 0.000 2.791 226 A HA -0.193 4.126 4.320 -0.001 0.000 0.292 226 A C 0.218 177.599 177.584 -0.337 0.000 1.487 226 A CA 0.539 52.486 52.037 -0.150 0.000 0.760 226 A CB -2.071 16.884 19.000 -0.076 0.000 1.031 226 A HN 0.251 nan 8.150 nan 0.000 0.503 227 I N 1.278 121.570 120.570 -0.463 0.000 2.440 227 I HA 0.437 4.607 4.170 -0.001 0.000 0.294 227 I C 0.687 176.411 176.117 -0.655 0.000 0.995 227 I CA 0.030 60.842 61.300 -0.813 0.000 1.306 227 I CB 1.053 38.641 38.000 -0.686 0.000 1.407 227 I HN 0.801 nan 8.210 nan 0.000 0.501 228 N N 3.624 121.957 118.700 -0.612 0.000 3.316 228 N HA 0.231 4.971 4.740 -0.001 0.000 0.300 228 N C 0.242 175.403 175.510 -0.581 0.000 1.567 228 N CA -0.666 51.680 53.050 -1.173 0.000 0.821 228 N CB 1.286 39.343 38.487 -0.717 0.000 1.748 228 N HN 0.097 nan 8.380 nan 0.000 0.603 229 K N 0.711 120.806 120.400 -0.509 0.000 2.218 229 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 229 K C 1.845 178.453 176.600 0.012 0.000 1.046 229 K CA 2.128 58.383 56.287 -0.053 0.000 0.933 229 K CB -0.585 31.992 32.500 0.127 0.000 0.728 229 K HN 0.587 nan 8.250 nan 0.000 0.454 230 S N -1.046 114.654 115.700 -0.000 0.000 2.507 230 S HA -0.072 4.398 4.470 -0.001 0.000 0.235 230 S C 1.523 176.050 174.600 -0.121 0.000 0.988 230 S CA 0.465 58.636 58.200 -0.050 0.000 0.944 230 S CB -0.514 62.625 63.200 -0.103 0.000 0.762 230 S HN 0.237 nan 8.310 nan 0.000 0.526 231 F N 1.933 121.819 119.950 -0.106 0.000 2.797 231 F HA 0.349 4.875 4.527 -0.001 0.000 0.302 231 F C 0.952 176.732 175.800 -0.033 0.000 1.130 231 F CA -0.847 57.107 58.000 -0.076 0.000 1.387 231 F CB -0.464 38.469 39.000 -0.112 0.000 1.107 231 F HN 0.197 nan 8.300 nan 0.000 0.577 232 D N 0.539 121.014 120.400 0.125 0.000 2.458 232 D HA 0.005 4.644 4.640 -0.001 0.000 0.243 232 D C 0.552 176.917 176.300 0.107 0.000 1.146 232 D CA 0.805 54.888 54.000 0.138 0.000 0.877 232 D CB 0.429 41.322 40.800 0.155 0.000 1.176 232 D HN 0.212 nan 8.370 nan 0.000 0.461 233 Q N -0.130 119.748 119.800 0.130 0.000 2.452 233 Q HA -0.264 4.075 4.340 -0.001 0.000 0.248 233 Q C -0.266 175.763 176.000 0.047 0.000 0.874 233 Q CA 0.818 56.674 55.803 0.089 0.000 1.208 233 Q CB -0.708 28.076 28.738 0.077 0.000 1.569 233 Q HN 0.566 nan 8.270 nan 0.000 0.579 234 R N 0.545 121.071 120.500 0.042 0.000 2.583 234 R HA 0.274 4.613 4.340 -0.001 0.000 0.268 234 R C -0.142 176.167 176.300 0.016 0.000 1.101 234 R CA -0.576 55.532 56.100 0.013 0.000 1.180 234 R CB 0.484 30.784 30.300 0.000 0.000 1.128 234 R HN -0.027 nan 8.270 nan 0.000 0.568 235 D N 1.606 122.009 120.400 0.005 0.000 2.412 235 D HA 0.043 4.683 4.640 -0.001 0.000 0.224 235 D C 0.631 176.921 176.300 -0.018 0.000 1.093 235 D CA -0.442 53.547 54.000 -0.018 0.000 0.850 235 D CB 1.124 41.923 40.800 -0.003 0.000 1.046 235 D HN 0.217 nan 8.370 nan 0.000 0.507 236 L N 4.205 125.370 121.223 -0.097 0.000 2.349 236 L HA -0.020 4.319 4.340 -0.001 0.000 0.220 236 L C 1.749 178.650 176.870 0.051 0.000 1.130 236 L CA 1.731 56.533 54.840 -0.063 0.000 0.791 236 L CB -0.356 41.555 42.059 -0.246 0.000 0.918 236 L HN 0.522 nan 8.230 nan 0.000 0.444 237 A N -1.794 121.037 122.820 0.019 0.000 2.195 237 A HA 0.366 4.685 4.320 -0.001 0.000 0.210 237 A C 1.466 179.120 177.584 0.117 0.000 1.165 237 A CA 0.896 53.045 52.037 0.187 0.000 0.806 237 A CB -0.339 18.812 19.000 0.251 0.000 0.847 237 A HN 0.480 nan 8.150 nan 0.000 0.482 238 Q N 0.192 120.035 119.800 0.073 0.000 2.632 238 Q HA 0.401 4.740 4.340 -0.001 0.000 0.352 238 Q C -0.930 175.095 176.000 0.042 0.000 0.821 238 Q CA -0.216 55.612 55.803 0.043 0.000 1.060 238 Q CB -0.215 28.540 28.738 0.029 0.000 1.429 238 Q HN 0.561 nan 8.270 nan 0.000 0.391 239 D N -0.761 119.689 120.400 0.083 0.000 2.619 239 D HA 0.500 5.140 4.640 -0.001 0.000 0.241 239 D C 0.899 177.288 176.300 0.148 0.000 1.087 239 D CA 0.559 54.615 54.000 0.094 0.000 0.851 239 D CB 2.149 43.015 40.800 0.110 0.000 1.474 239 D HN 0.299 nan 8.370 nan 0.000 0.478 240 E N 1.746 122.009 120.200 0.104 0.000 2.208 240 E HA 0.017 4.367 4.350 -0.001 0.000 0.193 240 E C 1.505 178.284 176.600 0.299 0.000 0.988 240 E CA 1.323 57.803 56.400 0.133 0.000 0.828 240 E CB -0.175 29.561 29.700 0.059 0.000 0.763 240 E HN 0.529 nan 8.360 nan 0.000 0.478 241 A N -0.764 122.206 122.820 0.250 0.000 2.220 241 A HA 0.540 4.860 4.320 -0.001 0.000 0.211 241 A C 0.890 178.632 177.584 0.263 0.000 1.176 241 A CA 0.918 53.112 52.037 0.262 0.000 0.834 241 A CB 0.520 19.619 19.000 0.166 0.000 0.868 241 A HN 0.798 nan 8.150 nan 0.000 0.488 242 V N -0.291 119.823 119.914 0.333 0.000 2.891 242 V HA 0.682 4.801 4.120 -0.001 0.000 0.304 242 V C -2.073 174.214 176.094 0.322 0.000 1.171 242 V CA -0.624 61.762 62.300 0.144 0.000 0.943 242 V CB 1.797 33.728 31.823 0.180 0.000 1.037 242 V HN 0.809 nan 8.190 nan 0.000 0.427 243 W N 5.139 126.460 121.300 0.035 0.000 2.937 243 W HA 0.768 5.428 4.660 -0.000 0.000 0.360 243 W C -2.550 173.985 176.519 0.026 0.000 1.215 243 W CA -1.131 56.241 57.345 0.044 0.000 1.183 243 W CB 1.099 30.585 29.460 0.044 0.000 1.458 243 W HN 0.653 nan 8.180 nan 0.000 0.574 244 L N 2.211 123.635 121.223 0.335 0.000 2.329 244 L HA 0.566 4.906 4.340 -0.001 0.000 0.279 244 L C -0.394 176.576 176.870 0.168 0.000 1.014 244 L CA -0.758 54.163 54.840 0.136 0.000 0.814 244 L CB 1.600 43.740 42.059 0.135 0.000 1.257 244 L HN 0.584 nan 8.230 nan 0.000 0.424 245 E N 2.413 122.650 120.200 0.061 0.000 2.221 245 E HA 0.459 4.809 4.350 -0.001 0.000 0.268 245 E C -0.984 175.569 176.600 -0.080 0.000 0.933 245 E CA -1.227 55.202 56.400 0.048 0.000 0.809 245 E CB 1.894 31.651 29.700 0.096 0.000 1.190 245 E HN 0.330 nan 8.360 nan 0.000 0.406 246 R N 0.659 121.099 120.500 -0.100 0.000 2.491 246 R HA 0.229 4.569 4.340 -0.001 0.000 0.283 246 R C -0.187 176.068 176.300 -0.073 0.000 1.072 246 R CA 0.242 56.262 56.100 -0.133 0.000 1.048 246 R CB 0.475 30.704 30.300 -0.119 0.000 0.983 246 R HN 0.613 nan 8.270 nan 0.000 0.450 247 G N 3.983 112.743 108.800 -0.066 0.000 2.477 247 G HA2 0.477 4.436 3.960 -0.001 0.000 0.304 247 G HA3 0.477 4.436 3.960 -0.001 0.000 0.304 247 G C -2.056 172.829 174.900 -0.025 0.000 1.175 247 G CA -1.330 43.748 45.100 -0.036 0.000 0.907 247 G HN 0.598 nan 8.290 nan 0.000 0.509 256 V N 2.488 122.397 119.914 -0.008 0.000 2.459 256 V HA 0.574 4.694 4.120 -0.001 0.000 0.295 256 V C 0.130 176.168 176.094 -0.094 0.000 1.029 256 V CA -0.716 61.569 62.300 -0.025 0.000 0.874 256 V CB 1.731 33.567 31.823 0.021 0.000 0.985 256 V HN 0.743 nan 8.190 nan 0.000 0.438 257 V N 3.868 123.608 119.914 -0.289 0.000 2.407 257 V HA 0.687 4.807 4.120 -0.001 0.000 0.278 257 V C 0.511 176.389 176.094 -0.361 0.000 1.037 257 V CA -0.379 61.667 62.300 -0.423 0.000 0.900 257 V CB 1.490 32.797 31.823 -0.860 0.000 0.983 257 V HN 0.999 nan 8.190 nan 0.000 0.459 258 A N 4.452 127.163 122.820 -0.181 0.000 2.271 258 A HA 0.921 5.240 4.320 -0.001 0.000 0.317 258 A C 0.075 177.521 177.584 -0.231 0.000 1.245 258 A CA 0.025 51.938 52.037 -0.207 0.000 0.857 258 A CB 0.900 19.884 19.000 -0.028 0.000 1.175 258 A HN 1.281 nan 8.150 nan 0.000 0.512 259 A N 1.571 124.226 122.820 -0.275 0.000 2.524 259 A HA 0.920 5.240 4.320 -0.001 0.000 0.286 259 A C 0.216 177.696 177.584 -0.174 0.000 1.203 259 A CA -0.146 51.805 52.037 -0.142 0.000 0.736 259 A CB 0.574 19.578 19.000 0.007 0.000 1.322 259 A HN 2.212 nan 8.150 nan 0.000 0.424 260 A N 0.101 122.859 122.820 -0.104 0.000 2.386 260 A HA 0.578 4.898 4.320 -0.001 0.000 0.248 260 A C 0.452 177.987 177.584 -0.082 0.000 1.082 260 A CA -0.154 51.819 52.037 -0.106 0.000 0.789 260 A CB -0.051 18.896 19.000 -0.087 0.000 1.025 260 A HN 0.773 nan 8.150 nan 0.000 0.490 261 R N -0.063 120.388 120.500 -0.081 0.000 2.707 261 R HA 0.425 4.765 4.340 -0.001 0.000 0.270 261 R C -0.501 175.805 176.300 0.010 0.000 1.083 261 R CA -0.377 55.705 56.100 -0.031 0.000 1.182 261 R CB 0.408 30.690 30.300 -0.030 0.000 1.084 261 R HN 0.416 nan 8.270 nan 0.000 0.528 262 V N 1.314 121.260 119.914 0.053 0.000 2.509 262 V HA 0.375 4.494 4.120 -0.001 0.000 0.284 262 V C 1.174 177.326 176.094 0.097 0.000 1.047 262 V CA 0.378 62.715 62.300 0.062 0.000 0.952 262 V CB 1.176 33.034 31.823 0.059 0.000 0.988 262 V HN 0.991 nan 8.190 nan 0.000 0.469 263 G N 3.434 112.288 108.800 0.090 0.000 2.198 263 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.260 263 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.260 263 G C 0.405 175.383 174.900 0.130 0.000 1.025 263 G CA 0.521 45.694 45.100 0.122 0.000 0.769 263 G HN 1.467 nan 8.290 nan 0.000 0.507 264 V N -2.908 117.064 119.914 0.097 0.000 3.660 264 V HA 0.666 4.786 4.120 -0.001 0.000 0.276 264 V C 1.547 177.686 176.094 0.075 0.000 1.317 264 V CA 0.664 63.027 62.300 0.106 0.000 1.097 264 V CB -0.230 31.656 31.823 0.104 0.000 0.863 264 V HN 2.288 nan 8.190 nan 0.000 0.438 265 G N 0.470 109.300 108.800 0.050 0.000 2.710 265 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.668 265 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.668 265 G C -0.464 174.411 174.900 -0.042 0.000 1.320 265 G CA -0.050 45.095 45.100 0.074 0.000 0.860 265 G HN 0.559 nan 8.290 nan 0.000 0.538 266 H N 0.359 119.462 119.070 0.054 0.000 2.474 266 H HA 0.561 5.116 4.556 -0.001 0.000 0.250 266 H C 0.500 175.854 175.328 0.043 0.000 1.307 266 H CA 0.616 56.690 56.048 0.043 0.000 1.058 266 H CB 0.402 30.184 29.762 0.033 0.000 1.693 266 H HN 1.121 nan 8.280 nan 0.000 0.552 267 A N 0.353 123.235 122.820 0.105 0.000 2.429 267 A HA 0.614 4.934 4.320 -0.001 0.000 0.289 267 A C 0.193 177.827 177.584 0.084 0.000 1.043 267 A CA -0.147 51.944 52.037 0.091 0.000 0.722 267 A CB 1.290 20.344 19.000 0.091 0.000 1.243 267 A HN 0.519 nan 8.150 nan 0.000 0.415 268 G N 0.247 109.091 108.800 0.073 0.000 2.675 268 G HA2 0.438 4.398 3.960 -0.001 0.000 0.686 268 G HA3 0.438 4.398 3.960 -0.001 0.000 0.686 268 G C 0.327 175.258 174.900 0.052 0.000 1.215 268 G CA 0.490 45.642 45.100 0.087 0.000 0.777 268 G HN 1.874 nan 8.290 nan 0.000 0.638 269 E N -0.312 119.897 120.200 0.013 0.000 2.110 269 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 269 E C 2.141 178.620 176.600 -0.200 0.000 0.988 269 E CA 2.127 58.448 56.400 -0.132 0.000 0.804 269 E CB -0.521 29.037 29.700 -0.235 0.000 0.745 269 E HN 0.839 nan 8.360 nan 0.000 0.458 270 W N 0.270 121.564 121.300 -0.010 0.000 2.425 270 W HA 0.196 4.856 4.660 -0.001 0.000 0.277 270 W C 2.756 179.254 176.519 -0.035 0.000 1.231 270 W CA 1.181 58.514 57.345 -0.019 0.000 1.248 270 W CB 0.144 29.605 29.460 0.001 0.000 1.117 270 W HN 0.431 nan 8.180 nan 0.000 0.568 271 A N 0.537 123.446 122.820 0.149 0.000 2.014 271 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 271 A C 1.927 179.492 177.584 -0.031 0.000 1.163 271 A CA 1.153 53.224 52.037 0.055 0.000 0.652 271 A CB -0.434 18.579 19.000 0.023 0.000 0.808 271 A HN 0.337 nan 8.150 nan 0.000 0.449 272 R N 0.133 120.602 120.500 -0.053 0.000 2.210 272 R HA 0.091 4.430 4.340 -0.001 0.000 0.203 272 R C 0.042 176.275 176.300 -0.111 0.000 1.010 272 R CA 0.123 56.170 56.100 -0.087 0.000 1.008 272 R CB -0.065 30.186 30.300 -0.081 0.000 0.923 272 R HN 0.321 nan 8.270 nan 0.000 0.469 273 K N 3.228 123.546 120.400 -0.137 0.000 2.489 273 K HA 0.013 4.332 4.320 -0.001 0.000 0.278 273 K C -2.072 174.440 176.600 -0.146 0.000 1.000 273 K CA -0.926 55.261 56.287 -0.168 0.000 1.012 273 K CB 0.261 32.624 32.500 -0.229 0.000 0.903 273 K HN -0.024 nan 8.250 nan 0.000 0.485 274 P HA 0.053 nan 4.420 nan 0.000 0.237 274 P C -0.291 176.794 177.300 -0.360 0.000 1.788 274 P CA 0.277 63.243 63.100 -0.224 0.000 1.061 274 P CB -0.067 31.534 31.700 -0.165 0.000 1.967 275 L N 0.721 121.725 121.223 -0.365 0.000 2.818 275 L HA 0.300 4.640 4.340 -0.001 0.000 0.243 275 L C 1.217 177.703 176.870 -0.639 0.000 1.185 275 L CA -0.138 54.454 54.840 -0.412 0.000 0.988 275 L CB 0.076 42.040 42.059 -0.158 0.000 1.292 275 L HN 0.126 nan 8.230 nan 0.000 0.519 276 R N 0.698 120.741 120.500 -0.761 0.000 2.445 276 R HA 0.583 4.922 4.340 -0.001 0.000 0.308 276 R C -1.530 174.323 176.300 -0.745 0.000 0.961 276 R CA -0.376 55.436 56.100 -0.480 0.000 0.862 276 R CB 1.078 31.288 30.300 -0.150 0.000 1.144 276 R HN -0.165 nan 8.270 nan 0.000 0.447 277 F N 4.636 124.637 119.950 0.084 0.000 2.551 277 F HA 0.502 5.028 4.527 -0.001 0.000 0.316 277 F C -0.701 175.192 175.800 0.154 0.000 1.089 277 F CA -0.796 57.221 58.000 0.029 0.000 0.915 277 F CB 1.587 40.590 39.000 0.005 0.000 1.186 277 F HN 0.504 nan 8.300 nan 0.000 0.456 278 Y N -1.403 119.021 120.300 0.207 0.000 2.670 278 Y HA 0.744 5.293 4.550 -0.000 0.000 0.334 278 Y C -1.676 174.302 175.900 0.130 0.000 1.185 278 Y CA -2.002 56.190 58.100 0.153 0.000 1.053 278 Y CB 0.434 38.958 38.460 0.106 0.000 1.298 278 Y HN 0.292 nan 8.280 nan 0.000 0.459 279 V N 3.651 123.797 119.914 0.386 0.000 2.415 279 V HA 0.203 4.322 4.120 -0.001 0.000 0.267 279 V C 0.698 176.980 176.094 0.313 0.000 1.042 279 V CA -0.324 62.130 62.300 0.256 0.000 1.000 279 V CB 0.187 32.140 31.823 0.217 0.000 1.015 279 V HN 0.784 nan 8.190 nan 0.000 0.478 280 R N 4.136 124.732 120.500 0.160 0.000 2.537 280 R HA 0.191 4.530 4.340 -0.001 0.000 0.281 280 R C 1.355 177.751 176.300 0.160 0.000 0.988 280 R CA 1.127 57.320 56.100 0.156 0.000 1.077 280 R CB -0.031 30.300 30.300 0.051 0.000 0.932 280 R HN 1.102 nan 8.270 nan 0.000 0.409 281 G N 2.402 111.301 108.800 0.165 0.000 2.189 281 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.267 281 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.267 281 G C 0.127 175.071 174.900 0.072 0.000 0.975 281 G CA 0.643 45.799 45.100 0.092 0.000 0.644 281 G HN 0.737 nan 8.290 nan 0.000 0.537 282 S N 1.397 117.171 115.700 0.123 0.000 2.533 282 S HA 0.461 4.930 4.470 -0.001 0.000 0.282 282 S C -0.050 174.530 174.600 -0.035 0.000 1.304 282 S CA -0.269 57.998 58.200 0.112 0.000 1.063 282 S CB 1.211 64.545 63.200 0.222 0.000 0.881 282 S HN 0.255 nan 8.310 nan 0.000 0.493 283 P HA 0.125 nan 4.420 nan 0.000 0.249 283 P C 0.088 177.024 177.300 -0.607 0.000 1.229 283 P CA 0.359 63.174 63.100 -0.475 0.000 0.788 283 P CB -0.064 31.241 31.700 -0.658 0.000 1.072 284 W N -0.246 121.042 121.300 -0.019 0.000 3.211 284 W HA 0.143 4.802 4.660 -0.001 0.000 0.292 284 W C 0.706 177.196 176.519 -0.048 0.000 1.268 284 W CA -0.317 57.011 57.345 -0.027 0.000 1.702 284 W CB -0.528 28.925 29.460 -0.012 0.000 1.092 284 W HN -0.368 nan 8.180 nan 0.000 0.643 285 V N 2.259 122.209 119.914 0.060 0.000 2.763 285 V HA -0.122 3.997 4.120 -0.001 0.000 0.306 285 V C 1.624 177.660 176.094 -0.096 0.000 1.059 285 V CA 1.109 63.371 62.300 -0.064 0.000 1.138 285 V CB 1.170 32.808 31.823 -0.308 0.000 0.940 285 V HN 0.259 nan 8.190 nan 0.000 0.489 286 S N 3.336 118.985 115.700 -0.085 0.000 2.387 286 S HA 0.022 4.492 4.470 -0.001 0.000 0.226 286 S C 0.439 174.975 174.600 -0.106 0.000 1.026 286 S CA 0.448 58.605 58.200 -0.071 0.000 0.972 286 S CB 0.137 63.313 63.200 -0.040 0.000 0.814 286 S HN 0.498 nan 8.310 nan 0.000 0.477 287 V N 3.132 122.949 119.914 -0.161 0.000 2.532 287 V HA 0.482 4.602 4.120 -0.001 0.000 0.294 287 V C -0.235 175.708 176.094 -0.251 0.000 1.036 287 V CA -0.853 61.358 62.300 -0.149 0.000 0.876 287 V CB 1.615 33.390 31.823 -0.079 0.000 1.012 287 V HN 0.461 nan 8.190 nan 0.000 0.432 288 V N 0.662 120.447 119.914 -0.215 0.000 2.953 288 V HA 0.657 4.777 4.120 -0.001 0.000 0.304 288 V C -0.103 175.966 176.094 -0.042 0.000 1.073 288 V CA -0.157 62.017 62.300 -0.211 0.000 1.064 288 V CB 1.806 33.560 31.823 -0.115 0.000 1.047 288 V HN 0.846 nan 8.190 nan 0.000 0.478 289 D N 2.269 122.723 120.400 0.090 0.000 2.412 289 D HA 0.306 4.946 4.640 -0.001 0.000 0.276 289 D C 1.102 177.466 176.300 0.106 0.000 1.196 289 D CA -0.599 53.463 54.000 0.104 0.000 0.905 289 D CB 1.049 41.935 40.800 0.144 0.000 1.081 289 D HN 0.529 nan 8.370 nan 0.000 0.502 290 R N 1.273 121.810 120.500 0.062 0.000 2.117 290 R HA -0.104 4.236 4.340 -0.001 0.000 0.243 290 R C 1.860 178.186 176.300 0.043 0.000 1.143 290 R CA 0.828 56.959 56.100 0.050 0.000 0.968 290 R CB -0.961 29.356 30.300 0.027 0.000 0.863 290 R HN 0.320 nan 8.270 nan 0.000 0.444 291 V N 1.317 121.253 119.914 0.037 0.000 2.233 291 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 291 V C 2.548 178.655 176.094 0.022 0.000 1.050 291 V CA 2.071 64.387 62.300 0.025 0.000 1.010 291 V CB -1.027 30.810 31.823 0.023 0.000 0.637 291 V HN 0.359 nan 8.190 nan 0.000 0.444 292 A N -0.529 122.309 122.820 0.029 0.000 2.070 292 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 292 A C 2.100 179.685 177.584 0.001 0.000 1.159 292 A CA 1.701 53.743 52.037 0.009 0.000 0.656 292 A CB -0.482 18.523 19.000 0.009 0.000 0.800 292 A HN 0.689 nan 8.150 nan 0.000 0.453 293 E N -0.558 119.661 120.200 0.031 0.000 2.274 293 E HA -0.004 4.346 4.350 -0.001 0.000 0.194 293 E C 1.585 178.192 176.600 0.011 0.000 0.996 293 E CA 0.620 57.035 56.400 0.024 0.000 0.840 293 E CB -0.263 29.478 29.700 0.068 0.000 0.772 293 E HN 0.810 nan 8.360 nan 0.000 0.491 294 Q N 0.000 119.806 119.800 0.011 0.000 2.315 294 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 294 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 294 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 294 Q HN 0.000 nan 8.270 nan 0.000 0.481