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 3jv9_1_B DATA FIRST_RESID 90 DATA SEQUENCE EGAFKLGLIF TVAPYLLPKL IVSLRRTAPK XPLXLEENYT HTLTESLKRG DATA SEQUENCE DVDAIIVAEP FQEPGIVTEP LYDEPFFVIV PKGHSFEELD AVSPRXLGEE DATA SEQUENCE QVLLLTEGNC XRDQVLSSCX XXXXXXXXXX XTNTLQGSSI NTIRHXVASG DATA SEQUENCE LAISVLPATA LTENDHXLFS IIPFEGTPPS RRVVLAYRRN FVRPKALSAX DATA SEQUENCE KAAIXQSQLH GVSFIC 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 90 E HA 0.000 nan 4.350 nan 0.000 0.291 90 E C 0.000 176.623 176.600 0.038 0.000 1.382 90 E CA 0.000 56.418 56.400 0.030 0.000 0.976 90 E CB 0.000 29.721 29.700 0.035 0.000 0.812 91 G N 0.130 108.960 108.800 0.050 0.000 2.400 91 G HA2 0.612 4.571 3.960 -0.002 0.000 0.333 91 G HA3 0.612 4.571 3.960 -0.002 0.000 0.333 91 G C -0.377 174.573 174.900 0.083 0.000 1.143 91 G CA -0.145 44.986 45.100 0.052 0.000 0.914 91 G HN 0.550 nan 8.290 nan 0.000 0.480 92 A N 0.954 123.818 122.820 0.074 0.000 2.580 92 A HA 0.318 4.637 4.320 -0.002 0.000 0.244 92 A C -0.266 177.402 177.584 0.141 0.000 1.045 92 A CA 0.080 52.175 52.037 0.096 0.000 0.761 92 A CB -0.211 18.824 19.000 0.057 0.000 0.962 92 A HN 0.708 nan 8.150 nan 0.000 0.512 93 F N 2.355 122.325 119.950 0.034 0.000 2.396 93 F HA 0.399 4.925 4.527 -0.002 0.000 0.343 93 F C 0.587 176.397 175.800 0.016 0.000 1.104 93 F CA 0.007 58.031 58.000 0.041 0.000 1.161 93 F CB 1.016 40.034 39.000 0.031 0.000 1.146 93 F HN 0.512 nan 8.300 nan 0.000 0.522 94 K N 6.974 127.112 120.400 -0.436 0.000 2.316 94 K HA 0.435 4.754 4.320 -0.002 0.000 0.267 94 K C -1.560 174.878 176.600 -0.270 0.000 1.025 94 K CA -0.848 55.291 56.287 -0.246 0.000 0.896 94 K CB 1.616 33.980 32.500 -0.226 0.000 1.124 94 K HN 0.413 nan 8.250 nan 0.000 0.451 95 L N 1.666 122.890 121.223 0.002 0.000 2.341 95 L HA 0.600 4.939 4.340 -0.002 0.000 0.278 95 L C -0.510 176.360 176.870 -0.000 0.000 1.005 95 L CA -0.115 54.776 54.840 0.084 0.000 0.818 95 L CB 1.872 44.072 42.059 0.234 0.000 1.259 95 L HN 0.645 nan 8.230 nan 0.000 0.418 96 G N 5.081 113.861 108.800 -0.033 0.000 2.470 96 G HA2 0.650 4.609 3.960 -0.002 0.000 0.320 96 G HA3 0.650 4.609 3.960 -0.002 0.000 0.320 96 G C -1.794 173.058 174.900 -0.081 0.000 1.245 96 G CA -0.431 44.622 45.100 -0.077 0.000 0.935 96 G HN 0.475 nan 8.290 nan 0.000 0.476 97 L N 2.517 123.676 121.223 -0.107 0.000 2.362 97 L HA 0.529 4.868 4.340 -0.002 0.000 0.271 97 L C 0.728 177.496 176.870 -0.170 0.000 1.002 97 L CA -1.018 53.763 54.840 -0.098 0.000 0.818 97 L CB 1.867 43.894 42.059 -0.053 0.000 1.298 97 L HN 0.711 nan 8.230 nan 0.000 0.420 98 I N -2.084 118.405 120.570 -0.136 0.000 2.993 98 I HA 0.071 4.240 4.170 -0.002 0.000 0.286 98 I C 0.792 176.841 176.117 -0.112 0.000 1.215 98 I CA -0.004 61.200 61.300 -0.161 0.000 1.393 98 I CB 0.281 38.262 38.000 -0.031 0.000 1.371 98 I HN 0.426 nan 8.210 nan 0.000 0.602 99 F N 1.729 121.633 119.950 -0.077 0.000 2.095 99 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 99 F C 2.871 178.641 175.800 -0.050 0.000 1.104 99 F CA 2.236 60.178 58.000 -0.098 0.000 1.232 99 F CB -1.165 37.760 39.000 -0.125 0.000 0.987 99 F HN 0.715 nan 8.300 nan 0.000 0.475 100 T N -3.203 111.496 114.554 0.243 0.000 3.163 100 T HA 0.028 4.377 4.350 -0.002 0.000 0.260 100 T C 1.487 176.355 174.700 0.281 0.000 1.156 100 T CA 0.932 63.190 62.100 0.264 0.000 1.072 100 T CB -0.506 68.530 68.868 0.281 0.000 0.937 100 T HN 0.103 nan 8.240 nan 0.000 0.528 101 V N -0.037 119.963 119.914 0.143 0.000 3.219 101 V HA 0.376 4.495 4.120 -0.002 0.000 0.240 101 V C 2.900 179.003 176.094 0.015 0.000 1.222 101 V CA 0.475 62.873 62.300 0.164 0.000 1.181 101 V CB -0.455 31.449 31.823 0.135 0.000 0.941 101 V HN 0.514 nan 8.190 nan 0.000 0.471 102 A N 2.005 124.784 122.820 -0.068 0.000 1.873 102 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 102 A C 0.576 178.067 177.584 -0.156 0.000 1.193 102 A CA 2.425 54.411 52.037 -0.086 0.000 0.629 102 A CB -1.907 17.043 19.000 -0.082 0.000 0.826 102 A HN 0.554 nan 8.150 nan 0.000 0.447 103 P HA -0.116 nan 4.420 nan 0.000 0.223 103 P C 0.677 177.832 177.300 -0.242 0.000 1.151 103 P CA 1.132 64.024 63.100 -0.346 0.000 0.787 103 P CB -0.197 31.212 31.700 -0.484 0.000 0.788 104 Y N -0.777 119.577 120.300 0.090 0.000 2.347 104 Y HA 0.086 4.634 4.550 -0.002 0.000 0.294 104 Y C 2.437 178.391 175.900 0.089 0.000 1.117 104 Y CA -0.026 58.132 58.100 0.096 0.000 1.184 104 Y CB -1.507 37.022 38.460 0.115 0.000 1.047 104 Y HN -0.165 nan 8.280 nan 0.000 0.546 105 L N 0.109 121.452 121.223 0.200 0.000 2.068 105 L HA -0.025 4.314 4.340 -0.002 0.000 0.204 105 L C 1.999 178.932 176.870 0.105 0.000 1.076 105 L CA 1.378 56.312 54.840 0.156 0.000 0.753 105 L CB -1.055 41.109 42.059 0.175 0.000 0.910 105 L HN 0.196 nan 8.230 nan 0.000 0.439 106 L N 0.051 121.316 121.223 0.070 0.000 2.034 106 L HA -0.259 4.080 4.340 -0.002 0.000 0.217 106 L C -0.127 176.772 176.870 0.047 0.000 1.077 106 L CA 2.030 56.898 54.840 0.047 0.000 0.769 106 L CB -2.066 40.006 42.059 0.022 0.000 0.890 106 L HN 0.285 nan 8.230 nan 0.000 0.435 107 P HA -0.174 nan 4.420 nan 0.000 0.218 107 P C 1.237 178.560 177.300 0.039 0.000 1.148 107 P CA 1.489 64.615 63.100 0.042 0.000 0.822 107 P CB 0.043 31.771 31.700 0.047 0.000 0.784 108 K N -1.401 119.030 120.400 0.053 0.000 2.243 108 K HA 0.016 4.335 4.320 -0.002 0.000 0.201 108 K C 1.863 178.487 176.600 0.040 0.000 1.051 108 K CA 0.344 56.659 56.287 0.046 0.000 0.970 108 K CB -0.621 31.918 32.500 0.065 0.000 0.755 108 K HN 0.004 nan 8.250 nan 0.000 0.465 109 L N 1.283 122.535 121.223 0.048 0.000 2.093 109 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 109 L C 1.731 178.611 176.870 0.018 0.000 1.085 109 L CA 1.464 56.327 54.840 0.038 0.000 0.755 109 L CB -0.212 41.876 42.059 0.049 0.000 0.904 109 L HN 0.115 nan 8.230 nan 0.000 0.435 110 I N -1.299 119.282 120.570 0.020 0.000 2.179 110 I HA -0.231 3.938 4.170 -0.002 0.000 0.242 110 I C 2.534 178.655 176.117 0.005 0.000 1.088 110 I CA 1.175 62.483 61.300 0.012 0.000 1.357 110 I CB -1.309 36.700 38.000 0.015 0.000 1.051 110 I HN 0.074 nan 8.210 nan 0.000 0.409 111 V N 1.293 121.211 119.914 0.007 0.000 2.295 111 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 111 V C 2.675 178.765 176.094 -0.006 0.000 1.049 111 V CA 2.197 64.498 62.300 0.001 0.000 1.024 111 V CB -0.911 30.914 31.823 0.003 0.000 0.648 111 V HN 0.579 nan 8.190 nan 0.000 0.447 112 S N -0.690 115.005 115.700 -0.008 0.000 2.489 112 S HA -0.011 4.458 4.470 -0.002 0.000 0.228 112 S C 1.959 176.544 174.600 -0.025 0.000 0.995 112 S CA 0.604 58.792 58.200 -0.020 0.000 0.934 112 S CB -0.208 62.976 63.200 -0.027 0.000 0.771 112 S HN 0.419 nan 8.310 nan 0.000 0.522 113 L N 1.433 122.644 121.223 -0.020 0.000 2.156 113 L HA 0.166 4.505 4.340 -0.002 0.000 0.208 113 L C 2.434 179.289 176.870 -0.024 0.000 1.095 113 L CA 1.246 56.069 54.840 -0.029 0.000 0.770 113 L CB -0.616 41.427 42.059 -0.026 0.000 0.914 113 L HN 0.385 nan 8.230 nan 0.000 0.439 114 R N -0.611 119.880 120.500 -0.015 0.000 2.328 114 R HA -0.152 4.187 4.340 -0.002 0.000 0.207 114 R C 1.926 178.216 176.300 -0.016 0.000 1.056 114 R CA 0.494 56.586 56.100 -0.012 0.000 1.016 114 R CB 0.019 30.315 30.300 -0.007 0.000 0.872 114 R HN 0.252 nan 8.270 nan 0.000 0.471 115 R N -0.884 119.603 120.500 -0.021 0.000 2.156 115 R HA 0.056 4.395 4.340 -0.002 0.000 0.207 115 R C 1.358 177.642 176.300 -0.027 0.000 1.040 115 R CA 1.158 57.244 56.100 -0.023 0.000 1.013 115 R CB 0.412 30.696 30.300 -0.027 0.000 0.931 115 R HN -0.052 nan 8.270 nan 0.000 0.465 116 T N -1.604 112.931 114.554 -0.033 0.000 2.990 116 T HA 0.374 4.723 4.350 -0.002 0.000 0.249 116 T C 0.014 174.690 174.700 -0.041 0.000 1.039 116 T CA 0.577 62.654 62.100 -0.040 0.000 1.036 116 T CB 1.136 69.974 68.868 -0.051 0.000 0.994 116 T HN 0.172 nan 8.240 nan 0.000 0.489 117 A N 1.548 124.347 122.820 -0.036 0.000 3.339 117 A HA 0.537 4.856 4.320 -0.002 0.000 0.219 117 A C -2.097 175.477 177.584 -0.017 0.000 0.974 117 A CA -0.668 51.350 52.037 -0.032 0.000 1.050 117 A CB 0.220 19.188 19.000 -0.052 0.000 1.271 117 A HN 0.047 nan 8.150 nan 0.000 0.565 118 P HA -0.174 nan 4.420 nan 0.000 0.218 118 P C 0.501 177.800 177.300 -0.001 0.000 1.146 118 P CA 1.510 64.606 63.100 -0.007 0.000 0.820 118 P CB 0.156 31.852 31.700 -0.007 0.000 0.778 125 E N 2.119 122.286 120.200 -0.056 0.000 2.248 125 E HA 0.548 4.897 4.350 -0.002 0.000 0.267 125 E C -1.528 174.986 176.600 -0.143 0.000 0.877 125 E CA -0.527 55.818 56.400 -0.092 0.000 0.759 125 E CB 1.883 31.523 29.700 -0.099 0.000 1.182 125 E HN 0.495 nan 8.360 nan 0.000 0.418 126 E N 2.749 122.831 120.200 -0.197 0.000 2.238 126 E HA 0.714 5.063 4.350 -0.002 0.000 0.267 126 E C -0.717 175.451 176.600 -0.720 0.000 0.887 126 E CA -0.817 55.365 56.400 -0.362 0.000 0.769 126 E CB 2.161 31.735 29.700 -0.211 0.000 1.187 126 E HN 0.458 nan 8.360 nan 0.000 0.416 127 N N 0.530 118.511 118.700 -1.199 0.000 3.514 127 N HA 0.140 4.879 4.740 -0.002 0.000 0.268 127 N C -1.722 173.096 175.510 -1.155 0.000 1.391 127 N CA -0.716 51.440 53.050 -1.490 0.000 0.821 127 N CB 0.591 38.718 38.487 -0.600 0.000 1.563 127 N HN 0.404 nan 8.380 nan 0.000 0.426 128 Y N 0.824 120.825 120.300 -0.497 0.000 2.379 128 Y HA 0.083 4.632 4.550 -0.001 0.000 0.337 128 Y C 1.969 177.679 175.900 -0.317 0.000 1.238 128 Y CA 0.210 58.123 58.100 -0.313 0.000 1.405 128 Y CB 0.364 38.523 38.460 -0.502 0.000 1.310 128 Y HN 0.535 nan 8.280 nan 0.000 0.569 129 T N 0.634 115.212 114.554 0.041 0.000 2.592 129 T HA -0.322 4.027 4.350 -0.002 0.000 0.267 129 T C 1.530 176.296 174.700 0.109 0.000 1.060 129 T CA 2.517 64.681 62.100 0.107 0.000 1.167 129 T CB -0.700 68.312 68.868 0.239 0.000 0.863 129 T HN 0.899 nan 8.240 nan 0.000 0.431 130 H N 1.308 120.465 119.070 0.144 0.000 2.319 130 H HA -0.057 4.498 4.556 -0.002 0.000 0.299 130 H C 2.560 177.943 175.328 0.091 0.000 1.092 130 H CA 1.624 57.730 56.048 0.098 0.000 1.302 130 H CB -1.069 28.728 29.762 0.059 0.000 1.373 130 H HN 0.497 nan 8.280 nan 0.000 0.497 131 T N -0.876 113.640 114.554 -0.064 0.000 2.951 131 T HA -0.058 4.291 4.350 -0.002 0.000 0.268 131 T C 1.922 176.614 174.700 -0.014 0.000 1.073 131 T CA 0.624 62.724 62.100 0.000 0.000 1.134 131 T CB -0.245 68.623 68.868 0.000 0.000 0.884 131 T HN 0.109 nan 8.240 nan 0.000 0.479 132 L N 1.828 123.026 121.223 -0.040 0.000 2.072 132 L HA 0.069 4.408 4.340 -0.002 0.000 0.205 132 L C 2.862 179.749 176.870 0.028 0.000 1.079 132 L CA 1.637 56.455 54.840 -0.038 0.000 0.752 132 L CB -1.616 40.399 42.059 -0.074 0.000 0.906 132 L HN 0.354 nan 8.230 nan 0.000 0.436 133 T N -0.778 113.836 114.554 0.099 0.000 2.674 133 T HA -0.147 4.202 4.350 -0.002 0.000 0.265 133 T C 1.703 176.453 174.700 0.084 0.000 1.039 133 T CA 1.209 63.396 62.100 0.145 0.000 1.150 133 T CB -0.070 68.906 68.868 0.180 0.000 0.864 133 T HN 0.220 nan 8.240 nan 0.000 0.427 134 E N 1.292 121.534 120.200 0.070 0.000 2.070 134 E HA -0.114 4.235 4.350 -0.002 0.000 0.197 134 E C 2.451 179.071 176.600 0.033 0.000 1.004 134 E CA 1.216 57.646 56.400 0.050 0.000 0.805 134 E CB -0.946 28.786 29.700 0.054 0.000 0.744 134 E HN 0.439 nan 8.360 nan 0.000 0.451 135 S N -0.025 115.686 115.700 0.019 0.000 2.423 135 S HA -0.092 4.377 4.470 -0.002 0.000 0.231 135 S C 1.832 176.430 174.600 -0.003 0.000 1.014 135 S CA 0.670 58.870 58.200 0.001 0.000 0.965 135 S CB -0.091 63.097 63.200 -0.020 0.000 0.785 135 S HN 0.190 nan 8.310 nan 0.000 0.495 136 L N 1.530 122.757 121.223 0.006 0.000 2.109 136 L HA 0.168 4.507 4.340 -0.002 0.000 0.207 136 L C 2.144 179.031 176.870 0.028 0.000 1.086 136 L CA 1.738 56.579 54.840 0.003 0.000 0.760 136 L CB -0.549 41.518 42.059 0.015 0.000 0.910 136 L HN 0.128 nan 8.230 nan 0.000 0.437 137 K N -0.437 119.988 120.400 0.042 0.000 2.152 137 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 137 K C 1.805 178.427 176.600 0.037 0.000 1.048 137 K CA 1.447 57.761 56.287 0.044 0.000 0.933 137 K CB -0.112 32.412 32.500 0.040 0.000 0.721 137 K HN 0.380 nan 8.250 nan 0.000 0.447 138 R N -0.467 120.049 120.500 0.027 0.000 2.317 138 R HA 0.061 4.399 4.340 -0.002 0.000 0.208 138 R C 0.961 177.275 176.300 0.023 0.000 0.914 138 R CA 0.479 56.593 56.100 0.023 0.000 1.060 138 R CB 0.477 30.787 30.300 0.017 0.000 1.015 138 R HN 0.316 nan 8.270 nan 0.000 0.498 139 G N 1.642 110.457 108.800 0.026 0.000 2.166 139 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 139 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 139 G C 0.325 175.226 174.900 0.001 0.000 0.986 139 G CA 0.719 45.837 45.100 0.029 0.000 0.683 139 G HN 0.300 nan 8.290 nan 0.000 0.527 140 D N -0.982 119.411 120.400 -0.011 0.000 2.219 140 D HA 0.160 4.799 4.640 -0.002 0.000 0.205 140 D C 1.129 177.396 176.300 -0.055 0.000 0.970 140 D CA 1.405 55.390 54.000 -0.025 0.000 0.851 140 D CB 0.351 41.139 40.800 -0.019 0.000 0.943 140 D HN 0.459 nan 8.370 nan 0.000 0.488 141 V N 0.646 120.515 119.914 -0.074 0.000 2.709 141 V HA 0.109 4.228 4.120 -0.002 0.000 0.308 141 V C -0.151 175.820 176.094 -0.206 0.000 1.062 141 V CA -0.606 61.615 62.300 -0.132 0.000 0.901 141 V CB 2.312 34.072 31.823 -0.106 0.000 1.003 141 V HN -0.209 nan 8.190 nan 0.000 0.425 142 D N 3.783 123.949 120.400 -0.390 0.000 2.137 142 D HA 0.232 4.871 4.640 -0.002 0.000 0.202 142 D C 0.451 176.367 176.300 -0.641 0.000 0.970 142 D CA 1.589 55.181 54.000 -0.681 0.000 0.837 142 D CB 0.539 40.593 40.800 -1.243 0.000 0.981 142 D HN 0.712 nan 8.370 nan 0.000 0.475 143 A N 0.151 122.760 122.820 -0.352 0.000 2.574 143 A HA 0.633 4.952 4.320 -0.002 0.000 0.297 143 A C -1.081 176.497 177.584 -0.010 0.000 1.062 143 A CA -0.795 51.212 52.037 -0.051 0.000 0.686 143 A CB 1.264 20.407 19.000 0.237 0.000 1.285 143 A HN 0.127 nan 8.150 nan 0.000 0.403 144 I N -1.120 119.430 120.570 -0.033 0.000 2.730 144 I HA 0.783 4.951 4.170 -0.002 0.000 0.298 144 I C -1.332 174.722 176.117 -0.105 0.000 1.089 144 I CA -1.110 60.147 61.300 -0.071 0.000 1.041 144 I CB 2.047 39.985 38.000 -0.103 0.000 1.235 144 I HN 0.452 nan 8.210 nan 0.000 0.423 145 I N 6.002 126.515 120.570 -0.095 0.000 2.330 145 I HA 0.538 4.707 4.170 -0.002 0.000 0.289 145 I C 0.198 176.228 176.117 -0.145 0.000 1.001 145 I CA -0.370 60.862 61.300 -0.112 0.000 1.193 145 I CB 1.595 39.570 38.000 -0.043 0.000 1.345 145 I HN 0.630 nan 8.210 nan 0.000 0.461 146 V N 3.187 122.971 119.914 -0.217 0.000 3.109 146 V HA 1.029 5.148 4.120 -0.002 0.000 0.311 146 V C -0.935 175.056 176.094 -0.172 0.000 1.389 146 V CA -0.746 61.443 62.300 -0.185 0.000 1.034 146 V CB 1.643 33.308 31.823 -0.263 0.000 1.105 146 V HN 0.684 nan 8.190 nan 0.000 0.477 147 A N -0.412 122.358 122.820 -0.084 0.000 2.539 147 A HA 0.838 5.157 4.320 -0.002 0.000 0.296 147 A C -0.727 176.884 177.584 0.045 0.000 1.073 147 A CA -0.576 51.436 52.037 -0.043 0.000 0.700 147 A CB 1.486 20.486 19.000 0.000 0.000 1.296 147 A HN 0.955 nan 8.150 nan 0.000 0.405 148 E N 1.152 121.370 120.200 0.029 0.000 2.459 148 E HA 0.325 4.674 4.350 -0.002 0.000 0.264 148 E C -2.258 174.392 176.600 0.083 0.000 1.055 148 E CA -0.246 56.197 56.400 0.071 0.000 0.957 148 E CB 0.086 29.802 29.700 0.027 0.000 0.952 148 E HN 0.401 nan 8.360 nan 0.000 0.448 149 P HA 0.212 nan 4.420 nan 0.000 0.281 149 P C -1.250 176.141 177.300 0.152 0.000 1.252 149 P CA -0.052 63.099 63.100 0.085 0.000 0.778 149 P CB 0.326 32.050 31.700 0.041 0.000 0.895 150 F N 2.590 122.529 119.950 -0.018 0.000 2.617 150 F HA 0.398 4.924 4.527 -0.001 0.000 0.325 150 F C -0.982 174.801 175.800 -0.028 0.000 1.179 150 F CA -0.286 57.702 58.000 -0.020 0.000 0.965 150 F CB 1.735 40.718 39.000 -0.029 0.000 1.232 150 F HN 0.150 nan 8.300 nan 0.000 0.461 151 Q N 5.057 124.593 119.800 -0.441 0.000 2.263 151 Q HA 0.372 4.711 4.340 -0.002 0.000 0.262 151 Q C -1.882 173.873 176.000 -0.408 0.000 0.984 151 Q CA -0.518 55.114 55.803 -0.285 0.000 0.813 151 Q CB 2.367 31.027 28.738 -0.131 0.000 1.299 151 Q HN 0.784 nan 8.270 nan 0.000 0.428 152 E N 3.521 123.540 120.200 -0.302 0.000 2.311 152 E HA 0.422 4.771 4.350 -0.002 0.000 0.281 152 E C -2.784 173.762 176.600 -0.090 0.000 0.905 152 E CA -1.627 54.629 56.400 -0.240 0.000 0.778 152 E CB 1.926 31.411 29.700 -0.358 0.000 1.240 152 E HN 0.300 nan 8.360 nan 0.000 0.410 153 P HA 0.220 nan 4.420 nan 0.000 0.267 153 P C 0.462 177.763 177.300 0.001 0.000 1.209 153 P CA 0.918 64.004 63.100 -0.025 0.000 0.763 153 P CB 0.728 32.415 31.700 -0.022 0.000 0.816 154 G N 2.036 110.846 108.800 0.017 0.000 2.157 154 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.248 154 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.248 154 G C -0.096 174.839 174.900 0.057 0.000 0.979 154 G CA -0.400 44.724 45.100 0.040 0.000 0.650 154 G HN 0.456 nan 8.290 nan 0.000 0.529 155 I N 0.588 121.186 120.570 0.046 0.000 2.465 155 I HA 0.590 4.759 4.170 -0.002 0.000 0.291 155 I C 0.281 176.396 176.117 -0.003 0.000 1.014 155 I CA -1.147 60.187 61.300 0.056 0.000 1.093 155 I CB 2.141 40.220 38.000 0.131 0.000 1.267 155 I HN -0.055 nan 8.210 nan 0.000 0.431 156 V N 4.768 124.586 119.914 -0.160 0.000 2.472 156 V HA 0.658 4.777 4.120 -0.002 0.000 0.290 156 V C 0.075 175.847 176.094 -0.536 0.000 1.037 156 V CA -0.535 61.561 62.300 -0.339 0.000 0.908 156 V CB 1.773 33.324 31.823 -0.453 0.000 0.985 156 V HN 0.857 nan 8.190 nan 0.000 0.454 157 T N 1.308 115.684 114.554 -0.296 0.000 2.863 157 T HA 0.708 5.057 4.350 -0.002 0.000 0.285 157 T C -0.768 173.827 174.700 -0.175 0.000 1.009 157 T CA -0.847 61.094 62.100 -0.265 0.000 0.989 157 T CB 1.896 70.687 68.868 -0.129 0.000 1.004 157 T HN 0.648 nan 8.240 nan 0.000 0.455 158 E N 2.737 122.859 120.200 -0.129 0.000 2.176 158 E HA 0.389 4.738 4.350 -0.002 0.000 0.267 158 E C -2.735 173.842 176.600 -0.037 0.000 0.893 158 E CA -2.538 53.843 56.400 -0.032 0.000 0.761 158 E CB 1.817 31.548 29.700 0.052 0.000 1.133 158 E HN 0.424 nan 8.360 nan 0.000 0.409 159 P HA -0.082 nan 4.420 nan 0.000 0.264 159 P C -0.276 177.026 177.300 0.002 0.000 1.183 159 P CA 0.606 63.686 63.100 -0.033 0.000 0.763 159 P CB 0.661 32.358 31.700 -0.005 0.000 0.807 160 L N 2.659 123.856 121.223 -0.044 0.000 2.614 160 L HA 0.270 4.609 4.340 -0.002 0.000 0.185 160 L C 0.123 177.126 176.870 0.221 0.000 1.098 160 L CA 0.379 55.275 54.840 0.093 0.000 0.852 160 L CB -0.138 41.941 42.059 0.033 0.000 1.213 160 L HN 0.426 nan 8.230 nan 0.000 0.491 161 Y N -3.179 117.100 120.300 -0.034 0.000 2.677 161 Y HA 0.528 5.078 4.550 -0.001 0.000 0.334 161 Y C -1.726 174.079 175.900 -0.158 0.000 1.196 161 Y CA -1.689 56.314 58.100 -0.161 0.000 1.059 161 Y CB 0.497 38.659 38.460 -0.497 0.000 1.315 161 Y HN -0.191 nan 8.280 nan 0.000 0.455 162 D N 1.635 122.041 120.400 0.011 0.000 2.177 162 D HA 0.243 4.882 4.640 -0.002 0.000 0.247 162 D C -1.139 175.148 176.300 -0.023 0.000 1.063 162 D CA -0.305 53.663 54.000 -0.055 0.000 0.867 162 D CB 2.288 43.047 40.800 -0.069 0.000 1.168 162 D HN 0.726 nan 8.370 nan 0.000 0.445 163 E N 2.629 122.766 120.200 -0.105 0.000 2.220 163 E HA 0.338 4.687 4.350 -0.002 0.000 0.256 163 E C -2.730 173.645 176.600 -0.375 0.000 0.881 163 E CA -2.250 54.061 56.400 -0.148 0.000 0.766 163 E CB 1.854 31.522 29.700 -0.053 0.000 1.187 163 E HN -0.009 nan 8.360 nan 0.000 0.419 164 P HA 0.120 nan 4.420 nan 0.000 0.271 164 P C -1.006 176.102 177.300 -0.320 0.000 1.218 164 P CA -0.005 62.904 63.100 -0.318 0.000 0.780 164 P CB 0.342 31.931 31.700 -0.186 0.000 0.901 165 F N 1.338 121.261 119.950 -0.045 0.000 2.403 165 F HA 0.542 5.067 4.527 -0.002 0.000 0.326 165 F C 0.385 176.249 175.800 0.107 0.000 1.081 165 F CA -0.019 58.047 58.000 0.111 0.000 1.041 165 F CB 0.511 39.565 39.000 0.090 0.000 1.234 165 F HN 0.174 nan 8.300 nan 0.000 0.503 166 F N 0.117 120.332 119.950 0.441 0.000 2.577 166 F HA 0.598 5.124 4.527 -0.001 0.000 0.318 166 F C -0.560 175.305 175.800 0.109 0.000 1.065 166 F CA -1.254 56.894 58.000 0.247 0.000 0.929 166 F CB 1.726 40.805 39.000 0.133 0.000 1.237 166 F HN -0.047 nan 8.300 nan 0.000 0.468 167 V N 4.783 124.708 119.914 0.019 0.000 2.498 167 V HA 0.325 4.444 4.120 -0.002 0.000 0.279 167 V C 0.007 176.112 176.094 0.018 0.000 1.048 167 V CA -0.552 61.702 62.300 -0.078 0.000 0.967 167 V CB 1.146 32.801 31.823 -0.280 0.000 0.988 167 V HN 0.470 nan 8.190 nan 0.000 0.473 168 I N 5.737 126.271 120.570 -0.061 0.000 2.562 168 I HA 0.897 5.066 4.170 -0.002 0.000 0.301 168 I C -0.460 175.551 176.117 -0.178 0.000 1.003 168 I CA -0.713 60.514 61.300 -0.121 0.000 1.127 168 I CB 1.685 39.383 38.000 -0.504 0.000 1.304 168 I HN 0.435 nan 8.210 nan 0.000 0.446 169 V N 2.009 121.863 119.914 -0.099 0.000 3.114 169 V HA 0.711 4.830 4.120 -0.002 0.000 0.308 169 V C -2.962 173.129 176.094 -0.005 0.000 1.168 169 V CA -2.166 60.019 62.300 -0.191 0.000 1.015 169 V CB 1.592 33.192 31.823 -0.372 0.000 1.050 169 V HN 0.655 nan 8.190 nan 0.000 0.433 170 P HA 0.233 nan 4.420 nan 0.000 0.271 170 P C -0.786 176.585 177.300 0.118 0.000 1.218 170 P CA -0.207 62.944 63.100 0.084 0.000 0.780 170 P CB 0.302 32.040 31.700 0.064 0.000 0.901 171 K N 1.991 122.460 120.400 0.115 0.000 2.530 171 K HA 0.135 4.454 4.320 -0.002 0.000 0.280 171 K C 1.580 178.227 176.600 0.079 0.000 1.004 171 K CA 1.430 57.773 56.287 0.093 0.000 1.071 171 K CB -1.133 31.410 32.500 0.071 0.000 0.876 171 K HN 0.873 nan 8.250 nan 0.000 0.487 172 G N 1.474 110.320 108.800 0.075 0.000 2.175 172 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.244 172 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.244 172 G C 0.207 175.131 174.900 0.039 0.000 0.982 172 G CA 0.293 45.421 45.100 0.048 0.000 0.641 172 G HN 0.793 nan 8.290 nan 0.000 0.527 173 H N 1.614 120.667 119.070 -0.027 0.000 2.790 173 H HA 0.353 4.907 4.556 -0.002 0.000 0.358 173 H C 2.106 177.398 175.328 -0.060 0.000 1.103 173 H CA 1.005 56.999 56.048 -0.090 0.000 1.426 173 H CB 1.169 30.842 29.762 -0.149 0.000 1.424 173 H HN 0.313 nan 8.280 nan 0.000 0.599 174 S N 4.162 119.603 115.700 -0.432 0.000 2.383 174 S HA -0.176 4.293 4.470 -0.002 0.000 0.229 174 S C 2.069 176.810 174.600 0.234 0.000 1.030 174 S CA 0.990 59.126 58.200 -0.106 0.000 1.002 174 S CB -0.660 62.438 63.200 -0.170 0.000 0.829 174 S HN 0.687 nan 8.310 nan 0.000 0.467 175 F N 2.176 122.279 119.950 0.255 0.000 2.529 175 F HA -0.039 4.486 4.527 -0.002 0.000 0.297 175 F C 2.511 178.374 175.800 0.106 0.000 1.114 175 F CA 0.569 58.673 58.000 0.174 0.000 1.467 175 F CB -0.438 38.659 39.000 0.162 0.000 1.096 175 F HN 0.340 nan 8.300 nan 0.000 0.586 176 E N 0.614 120.983 120.200 0.282 0.000 2.265 176 E HA -0.194 4.155 4.350 -0.002 0.000 0.196 176 E C 1.575 178.245 176.600 0.118 0.000 0.996 176 E CA 0.920 57.420 56.400 0.167 0.000 0.832 176 E CB -0.080 29.695 29.700 0.125 0.000 0.756 176 E HN 0.592 nan 8.360 nan 0.000 0.491 177 E N 0.132 120.405 120.200 0.121 0.000 2.230 177 E HA 0.017 4.366 4.350 -0.002 0.000 0.192 177 E C 0.252 176.891 176.600 0.066 0.000 0.987 177 E CA 0.073 56.520 56.400 0.079 0.000 0.841 177 E CB 0.242 29.984 29.700 0.070 0.000 0.783 177 E HN 0.146 nan 8.360 nan 0.000 0.481 178 L N 1.661 122.932 121.223 0.081 0.000 2.397 178 L HA 0.049 4.388 4.340 -0.002 0.000 0.271 178 L C 1.071 177.953 176.870 0.021 0.000 1.148 178 L CA -0.544 54.313 54.840 0.029 0.000 0.825 178 L CB 0.526 42.572 42.059 -0.022 0.000 1.117 178 L HN -0.038 nan 8.230 nan 0.000 0.456 179 D N 2.308 122.711 120.400 0.004 0.000 2.087 179 D HA -0.029 4.610 4.640 -0.002 0.000 0.203 179 D C 0.727 177.032 176.300 0.007 0.000 0.976 179 D CA 1.613 55.619 54.000 0.010 0.000 0.865 179 D CB 0.300 41.104 40.800 0.006 0.000 1.005 179 D HN 0.617 nan 8.370 nan 0.000 0.449 180 A N 0.314 123.126 122.820 -0.013 0.000 3.176 180 A HA 0.414 4.733 4.320 -0.002 0.000 0.265 180 A C -0.690 176.853 177.584 -0.069 0.000 0.936 180 A CA -0.355 51.667 52.037 -0.024 0.000 1.033 180 A CB 0.530 19.532 19.000 0.004 0.000 1.158 180 A HN 0.015 nan 8.150 nan 0.000 0.485 181 V N 1.516 121.360 119.914 -0.116 0.000 2.218 181 V HA 0.446 4.565 4.120 -0.002 0.000 0.261 181 V C -0.017 175.895 176.094 -0.303 0.000 1.142 181 V CA 0.056 62.258 62.300 -0.163 0.000 0.965 181 V CB -0.030 31.702 31.823 -0.152 0.000 1.190 181 V HN 0.505 nan 8.190 nan 0.000 0.478 182 S N 6.198 121.755 115.700 -0.239 0.000 2.720 182 S HA 0.576 5.045 4.470 -0.002 0.000 0.278 182 S C -2.368 172.257 174.600 0.040 0.000 1.172 182 S CA -0.615 57.406 58.200 -0.298 0.000 1.019 182 S CB 3.057 65.876 63.200 -0.635 0.000 1.049 182 S HN 0.494 nan 8.310 nan 0.000 0.483 183 P HA 0.433 nan 4.420 nan 0.000 0.179 183 P C -0.442 176.954 177.300 0.160 0.000 0.939 183 P CA 0.122 63.309 63.100 0.145 0.000 0.958 183 P CB 0.889 32.614 31.700 0.041 0.000 0.758 187 G N 0.198 109.056 108.800 0.098 0.000 2.484 187 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.218 187 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.218 187 G C 1.010 175.951 174.900 0.069 0.000 1.130 187 G CA 0.510 45.651 45.100 0.069 0.000 0.784 187 G HN 0.260 nan 8.290 nan 0.000 0.543 188 E N 0.892 121.148 120.200 0.093 0.000 2.419 188 E HA 0.159 4.508 4.350 -0.002 0.000 0.190 188 E C 0.168 176.818 176.600 0.083 0.000 1.040 188 E CA 0.230 56.679 56.400 0.082 0.000 0.900 188 E CB 0.438 30.193 29.700 0.091 0.000 1.054 188 E HN 0.457 nan 8.360 nan 0.000 0.462 189 E N 0.857 121.110 120.200 0.088 0.000 2.336 189 E HA 0.261 4.610 4.350 -0.002 0.000 0.267 189 E C -0.232 176.389 176.600 0.034 0.000 0.906 189 E CA -0.868 55.571 56.400 0.064 0.000 0.781 189 E CB 1.408 31.158 29.700 0.084 0.000 1.261 189 E HN -0.095 nan 8.360 nan 0.000 0.436 190 Q N 1.101 120.908 119.800 0.013 0.000 2.323 190 Q HA 0.288 4.627 4.340 -0.002 0.000 0.257 190 Q C -0.483 175.508 176.000 -0.016 0.000 1.022 190 Q CA -0.214 55.588 55.803 -0.001 0.000 0.919 190 Q CB 0.805 29.539 28.738 -0.006 0.000 1.220 190 Q HN 0.183 nan 8.270 nan 0.000 0.427 191 V N 4.361 124.269 119.914 -0.009 0.000 2.417 191 V HA 0.291 4.410 4.120 -0.002 0.000 0.291 191 V C -0.029 176.050 176.094 -0.026 0.000 1.024 191 V CA -0.891 61.397 62.300 -0.020 0.000 0.861 191 V CB 1.502 33.325 31.823 -0.001 0.000 0.985 191 V HN 0.574 nan 8.190 nan 0.000 0.436 192 L N 6.445 127.644 121.223 -0.040 0.000 2.313 192 L HA 0.428 4.766 4.340 -0.002 0.000 0.282 192 L C -0.184 176.663 176.870 -0.038 0.000 1.092 192 L CA 0.699 55.516 54.840 -0.038 0.000 0.831 192 L CB 0.491 42.521 42.059 -0.048 0.000 1.159 192 L HN 0.453 nan 8.230 nan 0.000 0.442 193 L N 3.951 125.158 121.223 -0.028 0.000 2.334 193 L HA 0.533 4.872 4.340 -0.002 0.000 0.273 193 L C -0.417 176.445 176.870 -0.013 0.000 1.013 193 L CA -1.041 53.782 54.840 -0.028 0.000 0.816 193 L CB 1.350 43.394 42.059 -0.025 0.000 1.278 193 L HN 0.269 nan 8.230 nan 0.000 0.431 194 L N 0.877 122.097 121.223 -0.004 0.000 2.461 194 L HA 0.195 4.534 4.340 -0.002 0.000 0.272 194 L C 1.098 177.987 176.870 0.032 0.000 1.197 194 L CA 0.189 55.042 54.840 0.023 0.000 0.836 194 L CB 0.364 42.453 42.059 0.051 0.000 1.105 194 L HN 0.750 nan 8.230 nan 0.000 0.477 195 T N -0.584 113.995 114.554 0.041 0.000 2.854 195 T HA 0.030 4.378 4.350 -0.002 0.000 0.336 195 T C 0.162 174.893 174.700 0.050 0.000 1.095 195 T CA -0.804 61.319 62.100 0.040 0.000 1.118 195 T CB 0.085 68.981 68.868 0.047 0.000 1.025 195 T HN 0.642 nan 8.240 nan 0.000 0.549 196 E N 1.074 121.283 120.200 0.013 0.000 2.376 196 E HA 0.372 4.721 4.350 -0.002 0.000 0.266 196 E C 1.112 177.692 176.600 -0.033 0.000 1.009 196 E CA 0.014 56.410 56.400 -0.006 0.000 0.902 196 E CB 0.342 30.021 29.700 -0.035 0.000 0.972 196 E HN 1.190 nan 8.360 nan 0.000 0.439 197 G N 3.503 112.319 108.800 0.028 0.000 2.391 197 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.204 197 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.204 197 G C 0.028 175.127 174.900 0.331 0.000 1.012 197 G CA -0.327 44.843 45.100 0.117 0.000 0.651 197 G HN 0.532 nan 8.290 nan 0.000 0.494 198 N N 2.093 120.971 118.700 0.297 0.000 2.430 198 N HA 0.405 5.144 4.740 -0.002 0.000 0.265 198 N C 1.345 176.975 175.510 0.199 0.000 1.100 198 N CA 0.566 53.799 53.050 0.306 0.000 0.961 198 N CB 0.890 39.529 38.487 0.254 0.000 1.075 198 N HN 0.801 nan 8.380 nan 0.000 0.478 202 D N 2.067 122.469 120.400 0.003 0.000 2.117 202 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 202 D C 1.772 178.068 176.300 -0.008 0.000 0.982 202 D CA 1.877 55.878 54.000 0.002 0.000 0.828 202 D CB -0.017 40.797 40.800 0.023 0.000 0.967 202 D HN 0.545 nan 8.370 nan 0.000 0.464 203 Q N 0.710 120.511 119.800 0.002 0.000 2.297 203 Q HA -0.059 4.280 4.340 -0.002 0.000 0.204 203 Q C 2.200 178.160 176.000 -0.067 0.000 0.962 203 Q CA 1.200 57.016 55.803 0.022 0.000 0.879 203 Q CB -0.273 28.552 28.738 0.144 0.000 0.947 203 Q HN 0.356 nan 8.270 nan 0.000 0.462 204 V N -0.675 119.129 119.914 -0.183 0.000 2.379 204 V HA -0.136 3.983 4.120 -0.002 0.000 0.243 204 V C 2.294 178.325 176.094 -0.104 0.000 1.035 204 V CA 0.914 63.078 62.300 -0.227 0.000 1.035 204 V CB -0.913 30.728 31.823 -0.303 0.000 0.673 204 V HN 0.330 nan 8.190 nan 0.000 0.457 205 L N 1.754 122.934 121.223 -0.071 0.000 2.021 205 L HA -0.150 4.189 4.340 -0.002 0.000 0.215 205 L C 2.536 179.388 176.870 -0.031 0.000 1.074 205 L CA 2.862 57.679 54.840 -0.038 0.000 0.760 205 L CB -1.421 40.622 42.059 -0.027 0.000 0.889 205 L HN 0.427 nan 8.230 nan 0.000 0.433 206 S N -1.488 114.194 115.700 -0.030 0.000 2.481 206 S HA -0.092 4.377 4.470 -0.002 0.000 0.231 206 S C 1.990 176.571 174.600 -0.032 0.000 0.996 206 S CA 1.109 59.296 58.200 -0.022 0.000 0.942 206 S CB -0.427 62.766 63.200 -0.012 0.000 0.768 206 S HN 0.689 nan 8.310 nan 0.000 0.520 207 S N -0.135 115.534 115.700 -0.051 0.000 2.357 207 S HA 0.035 4.504 4.470 -0.002 0.000 0.221 207 S C 1.057 175.624 174.600 -0.056 0.000 1.031 207 S CA 0.888 59.042 58.200 -0.078 0.000 0.982 207 S CB -0.229 62.884 63.200 -0.145 0.000 0.853 207 S HN 0.748 nan 8.310 nan 0.000 0.458 222 N N 0.954 119.652 118.700 -0.004 0.000 2.446 222 N HA 0.072 4.811 4.740 -0.002 0.000 0.179 222 N C -0.152 175.357 175.510 -0.003 0.000 1.054 222 N CA 0.441 53.489 53.050 -0.003 0.000 0.905 222 N CB 0.049 38.535 38.487 -0.002 0.000 0.973 222 N HN 0.317 nan 8.380 nan 0.000 0.448 223 T N 2.686 117.238 114.554 -0.004 0.000 2.542 223 T HA -0.088 4.261 4.350 -0.002 0.000 0.246 223 T C 0.314 175.010 174.700 -0.006 0.000 1.052 223 T CA 0.208 62.305 62.100 -0.004 0.000 1.251 223 T CB -0.281 68.584 68.868 -0.005 0.000 1.031 223 T HN 0.085 nan 8.240 nan 0.000 0.498 224 L N 4.853 126.072 121.223 -0.007 0.000 2.601 224 L HA 0.087 4.426 4.340 -0.002 0.000 0.277 224 L C 0.702 177.566 176.870 -0.010 0.000 1.219 224 L CA 0.828 55.663 54.840 -0.008 0.000 0.915 224 L CB -0.008 42.044 42.059 -0.011 0.000 1.160 224 L HN 0.692 nan 8.230 nan 0.000 0.494 225 Q N 2.569 122.364 119.800 -0.008 0.000 2.309 225 Q HA 0.722 5.061 4.340 -0.002 0.000 0.273 225 Q C -0.714 175.284 176.000 -0.004 0.000 1.040 225 Q CA -0.827 54.972 55.803 -0.007 0.000 0.834 225 Q CB 1.853 30.589 28.738 -0.004 0.000 1.345 225 Q HN 0.553 nan 8.270 nan 0.000 0.414 226 G N 0.450 109.248 108.800 -0.004 0.000 2.471 226 G HA2 0.430 4.389 3.960 -0.002 0.000 0.332 226 G HA3 0.430 4.389 3.960 -0.002 0.000 0.332 226 G C 0.434 175.336 174.900 0.004 0.000 1.176 226 G CA -0.403 44.697 45.100 -0.000 0.000 0.949 226 G HN 0.790 nan 8.290 nan 0.000 0.488 227 S N -1.372 114.326 115.700 -0.003 0.000 2.528 227 S HA 0.285 4.754 4.470 -0.002 0.000 0.219 227 S C 0.959 175.535 174.600 -0.041 0.000 0.985 227 S CA 0.610 58.802 58.200 -0.013 0.000 0.914 227 S CB -0.259 62.924 63.200 -0.028 0.000 0.776 227 S HN 1.448 nan 8.310 nan 0.000 0.526 228 S N -0.731 114.957 115.700 -0.020 0.000 2.611 228 S HA 0.543 5.012 4.470 -0.002 0.000 0.268 228 S C 0.370 174.988 174.600 0.029 0.000 1.156 228 S CA -0.905 57.287 58.200 -0.014 0.000 0.817 228 S CB -0.013 63.155 63.200 -0.053 0.000 1.122 228 S HN 0.046 nan 8.310 nan 0.000 0.466 229 I N 1.683 122.296 120.570 0.071 0.000 2.226 229 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 229 I C 2.769 178.931 176.117 0.074 0.000 1.100 229 I CA 1.744 63.099 61.300 0.091 0.000 1.374 229 I CB -0.543 37.581 38.000 0.206 0.000 1.057 229 I HN 0.876 nan 8.210 nan 0.000 0.413 230 N N 0.493 119.260 118.700 0.111 0.000 2.036 230 N HA -0.261 4.478 4.740 -0.002 0.000 0.195 230 N C 1.882 177.501 175.510 0.181 0.000 1.037 230 N CA 2.410 55.552 53.050 0.154 0.000 0.855 230 N CB 0.001 38.583 38.487 0.158 0.000 1.033 230 N HN 0.443 nan 8.380 nan 0.000 0.423 231 T N -1.481 113.138 114.554 0.109 0.000 2.951 231 T HA 0.037 4.386 4.350 -0.002 0.000 0.268 231 T C 2.026 176.759 174.700 0.056 0.000 1.073 231 T CA 0.492 62.653 62.100 0.100 0.000 1.134 231 T CB -0.286 68.611 68.868 0.049 0.000 0.884 231 T HN 0.211 nan 8.240 nan 0.000 0.479 232 I N 1.947 122.524 120.570 0.011 0.000 2.286 232 I HA -0.084 4.085 4.170 -0.002 0.000 0.245 232 I C 3.037 179.090 176.117 -0.106 0.000 1.104 232 I CA 1.135 62.411 61.300 -0.039 0.000 1.397 232 I CB -0.207 37.765 38.000 -0.047 0.000 1.072 232 I HN 0.316 nan 8.210 nan 0.000 0.417 233 R N 0.212 120.617 120.500 -0.158 0.000 2.092 233 R HA -0.071 4.268 4.340 -0.002 0.000 0.231 233 R C 0.925 177.082 176.300 -0.239 0.000 1.119 233 R CA 0.872 56.789 56.100 -0.305 0.000 0.970 233 R CB -0.766 29.356 30.300 -0.297 0.000 0.864 233 R HN 0.355 nan 8.270 nan 0.000 0.440 237 A N 1.007 123.867 122.820 0.067 0.000 1.917 237 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 237 A C 2.163 179.815 177.584 0.114 0.000 1.182 237 A CA 2.851 54.992 52.037 0.173 0.000 0.633 237 A CB -0.548 18.600 19.000 0.248 0.000 0.819 237 A HN 1.096 nan 8.150 nan 0.000 0.448 238 S N -2.249 113.504 115.700 0.088 0.000 2.603 238 S HA 0.378 4.847 4.470 -0.002 0.000 0.220 238 S C 1.350 175.977 174.600 0.044 0.000 0.967 238 S CA 1.093 59.331 58.200 0.064 0.000 0.920 238 S CB -0.126 63.109 63.200 0.057 0.000 0.773 238 S HN 1.968 nan 8.310 nan 0.000 0.529 239 G N 0.700 109.523 108.800 0.038 0.000 2.179 239 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.220 239 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.220 239 G C 0.530 175.438 174.900 0.014 0.000 0.990 239 G CA 0.181 45.298 45.100 0.028 0.000 0.646 239 G HN 0.400 nan 8.290 nan 0.000 0.517 240 L N -0.082 121.146 121.223 0.008 0.000 2.042 240 L HA 0.370 4.709 4.340 -0.002 0.000 0.210 240 L C 1.436 178.300 176.870 -0.011 0.000 1.076 240 L CA 3.159 57.999 54.840 0.000 0.000 0.749 240 L CB -0.576 41.484 42.059 0.000 0.000 0.893 240 L HN 1.343 nan 8.230 nan 0.000 0.432 241 A N -1.790 121.014 122.820 -0.027 0.000 2.526 241 A HA 0.399 4.718 4.320 -0.002 0.000 0.306 241 A C -1.024 176.504 177.584 -0.094 0.000 1.088 241 A CA -0.117 51.893 52.037 -0.045 0.000 0.600 241 A CB 0.223 19.200 19.000 -0.038 0.000 1.423 241 A HN 0.157 nan 8.150 nan 0.000 0.582 242 I N -2.145 118.348 120.570 -0.128 0.000 2.863 242 I HA 0.931 5.100 4.170 -0.002 0.000 0.311 242 I C -0.097 175.939 176.117 -0.136 0.000 1.026 242 I CA -0.482 60.705 61.300 -0.188 0.000 1.077 242 I CB 1.991 39.818 38.000 -0.288 0.000 1.262 242 I HN 0.774 nan 8.210 nan 0.000 0.461 243 S N 1.901 117.511 115.700 -0.150 0.000 2.752 243 S HA 0.754 5.223 4.470 -0.002 0.000 0.284 243 S C -1.531 173.024 174.600 -0.076 0.000 1.189 243 S CA -0.540 57.594 58.200 -0.109 0.000 0.835 243 S CB 1.962 65.082 63.200 -0.132 0.000 1.192 243 S HN 0.572 nan 8.310 nan 0.000 0.506 244 V N 2.640 122.528 119.914 -0.043 0.000 2.444 244 V HA 0.582 4.701 4.120 -0.002 0.000 0.294 244 V C -0.709 175.394 176.094 0.015 0.000 1.022 244 V CA -0.484 61.832 62.300 0.026 0.000 0.850 244 V CB 1.162 32.991 31.823 0.010 0.000 0.992 244 V HN 0.687 nan 8.190 nan 0.000 0.426 245 L N 5.933 127.246 121.223 0.151 0.000 2.323 245 L HA 0.660 4.998 4.340 -0.002 0.000 0.265 245 L C -2.555 174.603 176.870 0.479 0.000 1.012 245 L CA -2.143 52.813 54.840 0.192 0.000 0.820 245 L CB 3.142 45.249 42.059 0.080 0.000 1.334 245 L HN 0.394 nan 8.230 nan 0.000 0.427 246 P HA 0.143 nan 4.420 nan 0.000 0.280 246 P C 0.152 177.559 177.300 0.178 0.000 1.244 246 P CA -0.328 63.025 63.100 0.421 0.000 0.784 246 P CB 1.276 33.170 31.700 0.323 0.000 0.913 247 A N 3.566 126.491 122.820 0.175 0.000 1.940 247 A HA -0.259 4.060 4.320 -0.002 0.000 0.221 247 A C 1.924 179.389 177.584 -0.198 0.000 1.190 247 A CA 2.983 55.055 52.037 0.059 0.000 0.647 247 A CB -2.155 16.913 19.000 0.114 0.000 0.821 247 A HN 0.647 nan 8.150 nan 0.000 0.457 248 T N -3.420 111.007 114.554 -0.212 0.000 3.118 248 T HA 0.396 4.745 4.350 -0.002 0.000 0.260 248 T C 1.319 175.811 174.700 -0.347 0.000 1.139 248 T CA 1.074 63.009 62.100 -0.275 0.000 1.085 248 T CB -0.136 68.660 68.868 -0.119 0.000 0.934 248 T HN 0.656 nan 8.240 nan 0.000 0.518 249 A N 0.901 123.418 122.820 -0.505 0.000 2.278 249 A HA 0.546 4.864 4.320 -0.002 0.000 0.212 249 A C 0.710 178.109 177.584 -0.308 0.000 1.213 249 A CA -0.266 51.253 52.037 -0.863 0.000 0.840 249 A CB -0.288 18.323 19.000 -0.648 0.000 0.866 249 A HN 0.590 nan 8.150 nan 0.000 0.489 250 L N 1.857 122.999 121.223 -0.135 0.000 2.277 250 L HA 0.270 4.609 4.340 -0.002 0.000 0.284 250 L C -0.431 176.458 176.870 0.033 0.000 1.028 250 L CA -0.533 54.295 54.840 -0.020 0.000 0.835 250 L CB 1.423 43.430 42.059 -0.086 0.000 1.215 250 L HN 0.080 nan 8.230 nan 0.000 0.425 251 T N -0.206 114.349 114.554 0.002 0.000 2.870 251 T HA 0.030 4.379 4.350 -0.002 0.000 0.300 251 T C 1.338 176.010 174.700 -0.046 0.000 0.989 251 T CA -0.521 61.562 62.100 -0.028 0.000 1.139 251 T CB 1.152 69.991 68.868 -0.049 0.000 0.920 251 T HN 0.740 nan 8.240 nan 0.000 0.537 252 E N 2.552 122.730 120.200 -0.037 0.000 2.208 252 E HA -0.343 4.006 4.350 -0.002 0.000 0.202 252 E C 1.442 178.044 176.600 0.005 0.000 1.014 252 E CA 1.622 58.020 56.400 -0.004 0.000 0.819 252 E CB -0.202 29.487 29.700 -0.020 0.000 0.735 252 E HN 0.525 nan 8.360 nan 0.000 0.469 253 N N 1.246 119.890 118.700 -0.093 0.000 2.336 253 N HA -0.041 4.698 4.740 -0.002 0.000 0.189 253 N C -0.087 175.182 175.510 -0.402 0.000 1.113 253 N CA 0.853 53.779 53.050 -0.207 0.000 0.858 253 N CB 0.272 38.675 38.487 -0.139 0.000 0.970 253 N HN 0.391 nan 8.380 nan 0.000 0.471 254 D N -1.564 118.621 120.400 -0.359 0.000 2.427 254 D HA 0.006 4.645 4.640 -0.002 0.000 0.224 254 D C 0.242 176.141 176.300 -0.669 0.000 1.157 254 D CA -0.440 53.267 54.000 -0.488 0.000 0.828 254 D CB -0.743 39.816 40.800 -0.401 0.000 0.974 254 D HN 0.439 nan 8.370 nan 0.000 0.498 258 F N -1.459 118.490 119.950 -0.003 0.000 3.262 258 F HA 0.808 5.335 4.527 -0.000 0.000 0.327 258 F C -0.792 175.024 175.800 0.027 0.000 1.206 258 F CA -1.148 56.855 58.000 0.004 0.000 0.930 258 F CB 1.028 40.016 39.000 -0.020 0.000 1.513 258 F HN -0.295 nan 8.300 nan 0.000 0.519 259 S N 0.588 116.516 115.700 0.380 0.000 2.594 259 S HA 0.666 5.135 4.470 -0.002 0.000 0.296 259 S C -1.151 173.628 174.600 0.298 0.000 1.124 259 S CA -0.336 58.004 58.200 0.235 0.000 1.011 259 S CB 1.496 64.790 63.200 0.157 0.000 1.016 259 S HN 0.462 nan 8.310 nan 0.000 0.485 260 I N 3.742 124.448 120.570 0.227 0.000 2.301 260 I HA 0.278 4.447 4.170 -0.002 0.000 0.292 260 I C -0.487 175.738 176.117 0.181 0.000 1.046 260 I CA -0.042 61.384 61.300 0.209 0.000 1.282 260 I CB 0.338 38.396 38.000 0.097 0.000 1.409 260 I HN 0.457 nan 8.210 nan 0.000 0.484 261 I N 9.015 129.686 120.570 0.167 0.000 2.328 261 I HA 0.380 4.549 4.170 -0.002 0.000 0.287 261 I C -2.245 173.909 176.117 0.062 0.000 1.012 261 I CA -2.607 58.755 61.300 0.103 0.000 1.195 261 I CB 0.955 38.993 38.000 0.063 0.000 1.350 261 I HN 0.219 nan 8.210 nan 0.000 0.464 262 P HA 0.160 nan 4.420 nan 0.000 0.270 262 P C -0.418 176.775 177.300 -0.177 0.000 1.223 262 P CA -0.012 63.099 63.100 0.018 0.000 0.785 262 P CB 0.450 32.206 31.700 0.095 0.000 0.923 263 F N 0.211 120.062 119.950 -0.164 0.000 2.406 263 F HA 0.152 4.678 4.527 -0.002 0.000 0.327 263 F C 1.666 177.400 175.800 -0.109 0.000 1.153 263 F CA 0.097 58.021 58.000 -0.126 0.000 1.218 263 F CB 0.341 39.262 39.000 -0.132 0.000 1.215 263 F HN 0.349 nan 8.300 nan 0.000 0.570 264 E N 0.899 121.165 120.200 0.111 0.000 2.283 264 E HA 0.570 4.919 4.350 -0.002 0.000 0.267 264 E C 0.701 177.322 176.600 0.034 0.000 1.045 264 E CA -0.278 56.147 56.400 0.041 0.000 0.884 264 E CB 1.240 30.946 29.700 0.010 0.000 1.106 264 E HN 0.772 nan 8.360 nan 0.000 0.408 265 G N 1.815 110.621 108.800 0.010 0.000 2.565 265 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.295 265 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.295 265 G C -0.145 174.746 174.900 -0.015 0.000 1.165 265 G CA 0.369 45.467 45.100 -0.003 0.000 0.977 265 G HN 0.704 nan 8.290 nan 0.000 0.546 266 T N 4.500 119.036 114.554 -0.029 0.000 2.733 266 T HA 0.594 4.943 4.350 -0.002 0.000 0.294 266 T C -2.038 172.608 174.700 -0.089 0.000 0.956 266 T CA -0.254 61.814 62.100 -0.054 0.000 0.987 266 T CB 1.564 70.401 68.868 -0.053 0.000 0.920 266 T HN 0.553 nan 8.240 nan 0.000 0.470 267 P HA 0.379 nan 4.420 nan 0.000 0.277 267 P C -2.629 174.517 177.300 -0.258 0.000 1.240 267 P CA -1.766 61.220 63.100 -0.190 0.000 0.798 267 P CB -0.314 31.271 31.700 -0.191 0.000 0.979 268 P HA 0.156 nan 4.420 nan 0.000 0.268 268 P C -0.359 176.857 177.300 -0.140 0.000 1.208 268 P CA 0.217 63.185 63.100 -0.220 0.000 0.777 268 P CB 0.371 31.914 31.700 -0.261 0.000 0.875 269 S N 0.820 116.430 115.700 -0.149 0.000 2.625 269 S HA 0.774 5.243 4.470 -0.002 0.000 0.271 269 S C -1.039 173.386 174.600 -0.292 0.000 1.161 269 S CA -1.088 56.859 58.200 -0.421 0.000 0.820 269 S CB 2.027 65.056 63.200 -0.286 0.000 1.137 269 S HN 0.601 nan 8.310 nan 0.000 0.470 270 R N 0.037 120.297 120.500 -0.399 0.000 2.803 270 R HA 0.716 5.055 4.340 -0.002 0.000 0.276 270 R C -0.891 175.314 176.300 -0.159 0.000 0.978 270 R CA -1.047 54.963 56.100 -0.150 0.000 0.939 270 R CB 1.535 31.820 30.300 -0.026 0.000 1.179 270 R HN 0.747 nan 8.270 nan 0.000 0.472 271 R N 2.295 122.725 120.500 -0.117 0.000 2.239 271 R HA 0.289 4.628 4.340 -0.002 0.000 0.332 271 R C -1.096 175.069 176.300 -0.226 0.000 0.988 271 R CA -0.531 55.473 56.100 -0.161 0.000 0.859 271 R CB 1.300 31.539 30.300 -0.101 0.000 1.148 271 R HN 0.516 nan 8.270 nan 0.000 0.482 272 V N 5.815 125.474 119.914 -0.425 0.000 2.583 272 V HA 0.332 4.451 4.120 -0.002 0.000 0.287 272 V C 0.250 176.094 176.094 -0.417 0.000 1.051 272 V CA -0.305 61.695 62.300 -0.501 0.000 1.010 272 V CB 1.232 32.523 31.823 -0.887 0.000 0.988 272 V HN 0.635 nan 8.190 nan 0.000 0.478 273 V N 3.435 123.175 119.914 -0.289 0.000 3.130 273 V HA 0.742 4.861 4.120 -0.002 0.000 0.310 273 V C -1.126 174.849 176.094 -0.198 0.000 1.158 273 V CA -1.155 61.013 62.300 -0.219 0.000 1.029 273 V CB 2.113 33.809 31.823 -0.212 0.000 1.057 273 V HN 0.619 nan 8.190 nan 0.000 0.436 274 L N 3.190 124.333 121.223 -0.134 0.000 2.265 274 L HA 0.899 5.238 4.340 -0.002 0.000 0.289 274 L C 0.327 177.087 176.870 -0.182 0.000 1.033 274 L CA 0.023 54.810 54.840 -0.088 0.000 0.814 274 L CB 0.559 42.647 42.059 0.048 0.000 1.203 274 L HN 1.199 nan 8.230 nan 0.000 0.423 275 A N 5.154 127.826 122.820 -0.247 0.000 2.317 275 A HA 0.779 5.098 4.320 -0.002 0.000 0.327 275 A C -1.481 176.030 177.584 -0.122 0.000 1.178 275 A CA -0.335 51.509 52.037 -0.322 0.000 0.817 275 A CB 0.645 19.334 19.000 -0.519 0.000 1.189 275 A HN 0.791 nan 8.150 nan 0.000 0.489 276 Y N -0.578 119.692 120.300 -0.049 0.000 2.656 276 Y HA 0.656 5.204 4.550 -0.002 0.000 0.334 276 Y C -0.502 175.401 175.900 0.005 0.000 1.179 276 Y CA -1.572 56.483 58.100 -0.075 0.000 1.050 276 Y CB 0.754 39.137 38.460 -0.128 0.000 1.308 276 Y HN 0.641 nan 8.280 nan 0.000 0.456 277 R N 2.056 122.742 120.500 0.310 0.000 2.442 277 R HA 0.191 4.530 4.340 -0.002 0.000 0.291 277 R C 1.335 177.869 176.300 0.391 0.000 1.069 277 R CA -0.476 55.789 56.100 0.275 0.000 1.022 277 R CB 0.721 31.163 30.300 0.235 0.000 0.976 277 R HN 0.768 nan 8.270 nan 0.000 0.443 278 R N 2.426 123.079 120.500 0.255 0.000 2.140 278 R HA -0.230 4.108 4.340 -0.002 0.000 0.250 278 R C 0.827 177.260 176.300 0.222 0.000 1.150 278 R CA 2.534 58.772 56.100 0.230 0.000 0.966 278 R CB -0.233 30.147 30.300 0.133 0.000 0.869 278 R HN 0.700 nan 8.270 nan 0.000 0.445 279 N N -0.861 117.953 118.700 0.191 0.000 2.313 279 N HA -0.052 4.687 4.740 -0.002 0.000 0.207 279 N C 0.060 175.665 175.510 0.159 0.000 1.141 279 N CA -0.207 52.928 53.050 0.141 0.000 0.830 279 N CB -0.295 38.250 38.487 0.098 0.000 1.008 279 N HN -0.025 nan 8.380 nan 0.000 0.481 280 F N 1.820 121.809 119.950 0.066 0.000 2.563 280 F HA 0.125 4.650 4.527 -0.002 0.000 0.363 280 F C 0.952 176.749 175.800 -0.004 0.000 1.123 280 F CA -0.732 57.282 58.000 0.024 0.000 1.307 280 F CB 0.889 39.890 39.000 0.003 0.000 1.115 280 F HN 0.039 nan 8.300 nan 0.000 0.592 281 V N 3.929 123.348 119.914 -0.826 0.000 2.854 281 V HA 0.482 4.601 4.120 -0.002 0.000 0.366 281 V C 0.045 175.770 176.094 -0.616 0.000 1.322 281 V CA -0.396 61.585 62.300 -0.531 0.000 1.243 281 V CB -0.340 31.297 31.823 -0.310 0.000 1.337 281 V HN 0.784 nan 8.190 nan 0.000 0.585 282 R N 1.638 121.643 120.500 -0.824 0.000 2.585 282 R HA 0.389 4.728 4.340 -0.002 0.000 0.278 282 R C -2.210 174.097 176.300 0.011 0.000 1.663 282 R CA -1.443 54.487 56.100 -0.282 0.000 1.592 282 R CB 1.952 32.172 30.300 -0.132 0.000 1.200 282 R HN 0.315 nan 8.270 nan 0.000 0.611 283 P HA -0.112 nan 4.420 nan 0.000 0.218 283 P C 0.567 177.871 177.300 0.007 0.000 1.149 283 P CA 1.082 64.182 63.100 -0.000 0.000 0.817 283 P CB 0.377 32.064 31.700 -0.021 0.000 0.785 284 K N -0.501 119.903 120.400 0.006 0.000 2.116 284 K HA 0.082 4.401 4.320 -0.002 0.000 0.203 284 K C 2.200 178.795 176.600 -0.008 0.000 1.052 284 K CA 1.121 57.406 56.287 -0.003 0.000 0.952 284 K CB -0.482 32.015 32.500 -0.005 0.000 0.729 284 K HN 0.007 nan 8.250 nan 0.000 0.446 285 A N 1.486 124.329 122.820 0.039 0.000 1.873 285 A HA -0.145 4.174 4.320 -0.002 0.000 0.215 285 A C 2.109 179.603 177.584 -0.150 0.000 1.186 285 A CA 1.055 53.091 52.037 -0.002 0.000 0.616 285 A CB -0.608 18.525 19.000 0.223 0.000 0.823 285 A HN 0.196 nan 8.150 nan 0.000 0.442 286 L N 0.696 121.925 121.223 0.010 0.000 1.971 286 L HA -0.209 4.130 4.340 -0.002 0.000 0.215 286 L C 2.899 179.694 176.870 -0.126 0.000 1.072 286 L CA 2.939 57.725 54.840 -0.091 0.000 0.758 286 L CB -0.676 41.351 42.059 -0.053 0.000 0.889 286 L HN 0.526 nan 8.230 nan 0.000 0.433 287 S N 0.067 115.725 115.700 -0.070 0.000 2.370 287 S HA -0.062 4.407 4.470 -0.002 0.000 0.226 287 S C 1.393 175.949 174.600 -0.073 0.000 1.033 287 S CA 0.480 58.648 58.200 -0.053 0.000 1.011 287 S CB -1.004 62.178 63.200 -0.029 0.000 0.852 287 S HN 0.611 nan 8.310 nan 0.000 0.457 291 A N 1.094 123.889 122.820 -0.042 0.000 1.975 291 A HA 0.271 4.590 4.320 -0.002 0.000 0.215 291 A C 2.118 179.665 177.584 -0.062 0.000 1.170 291 A CA 1.344 53.351 52.037 -0.051 0.000 0.656 291 A CB -0.286 18.682 19.000 -0.052 0.000 0.821 291 A HN 0.339 nan 8.150 nan 0.000 0.449 292 A N 0.246 123.032 122.820 -0.057 0.000 1.902 292 A HA 0.083 4.402 4.320 -0.002 0.000 0.217 292 A C 1.337 178.907 177.584 -0.024 0.000 1.181 292 A CA 0.735 52.743 52.037 -0.047 0.000 0.623 292 A CB -0.540 18.431 19.000 -0.049 0.000 0.818 292 A HN 0.488 nan 8.150 nan 0.000 0.443 296 S N 0.262 115.866 115.700 -0.161 0.000 2.414 296 S HA -0.098 4.371 4.470 -0.002 0.000 0.227 296 S C 1.006 175.623 174.600 0.028 0.000 1.022 296 S CA 0.945 59.138 58.200 -0.012 0.000 0.958 296 S CB 0.037 63.290 63.200 0.088 0.000 0.797 296 S HN 0.391 nan 8.310 nan 0.000 0.493 297 Q N -0.609 119.219 119.800 0.046 0.000 2.488 297 Q HA -0.104 4.235 4.340 -0.002 0.000 0.260 297 Q C -0.745 175.356 176.000 0.169 0.000 0.842 297 Q CA 0.380 56.246 55.803 0.105 0.000 1.161 297 Q CB -2.172 26.589 28.738 0.039 0.000 1.348 297 Q HN 0.580 nan 8.270 nan 0.000 0.639 298 L N 3.054 124.409 121.223 0.221 0.000 2.601 298 L HA -0.010 4.329 4.340 -0.002 0.000 0.277 298 L C 0.827 177.757 176.870 0.099 0.000 1.219 298 L CA 0.732 55.645 54.840 0.123 0.000 0.915 298 L CB 0.321 42.337 42.059 -0.071 0.000 1.160 298 L HN 0.141 nan 8.230 nan 0.000 0.494 299 H N 3.890 122.933 119.070 -0.045 0.000 2.562 299 H HA 0.458 5.013 4.556 -0.001 0.000 0.352 299 H C 0.873 176.146 175.328 -0.092 0.000 1.125 299 H CA -0.706 55.314 56.048 -0.048 0.000 1.379 299 H CB 0.900 30.642 29.762 -0.033 0.000 1.464 299 H HN 0.880 nan 8.280 nan 0.000 0.563 300 G N 1.628 110.288 108.800 -0.234 0.000 2.176 300 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.253 300 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.253 300 G C 0.049 174.821 174.900 -0.213 0.000 0.979 300 G CA 0.361 45.298 45.100 -0.273 0.000 0.641 300 G HN 1.104 nan 8.290 nan 0.000 0.530 301 V N -2.511 117.232 119.914 -0.285 0.000 3.046 301 V HA 0.930 5.049 4.120 -0.002 0.000 0.316 301 V C 0.149 176.073 176.094 -0.284 0.000 1.104 301 V CA -0.449 61.656 62.300 -0.326 0.000 1.006 301 V CB 2.080 33.546 31.823 -0.594 0.000 1.058 301 V HN 0.557 nan 8.190 nan 0.000 0.440 302 S N 2.490 118.076 115.700 -0.190 0.000 2.474 302 S HA 0.605 5.074 4.470 -0.002 0.000 0.320 302 S C -0.506 174.059 174.600 -0.059 0.000 1.067 302 S CA -0.237 57.915 58.200 -0.079 0.000 1.127 302 S CB -0.138 63.048 63.200 -0.024 0.000 0.971 302 S HN 0.534 nan 8.310 nan 0.000 0.472 303 F N 2.560 122.551 119.950 0.068 0.000 2.563 303 F HA 0.116 4.641 4.527 -0.002 0.000 0.363 303 F C 0.899 176.744 175.800 0.074 0.000 1.123 303 F CA -0.236 57.826 58.000 0.104 0.000 1.307 303 F CB 0.376 39.412 39.000 0.061 0.000 1.115 303 F HN 0.337 nan 8.300 nan 0.000 0.592 304 I N 3.733 124.460 120.570 0.260 0.000 2.337 304 I HA 0.143 4.312 4.170 -0.002 0.000 0.291 304 I C 0.063 176.260 176.117 0.133 0.000 1.046 304 I CA -0.104 61.283 61.300 0.145 0.000 1.324 304 I CB -0.034 38.020 38.000 0.090 0.000 1.409 304 I HN 0.573 nan 8.210 nan 0.000 0.494 305 C N 0.000 119.358 119.300 0.097 0.000 2.653 305 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 305 C CA 0.000 59.059 59.018 0.069 0.000 1.963 305 C CB 0.000 27.776 27.740 0.061 0.000 2.134 305 C HN 0.000 nan 8.230 nan 0.000 0.568