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 3mw4_1_C DATA FIRST_RESID 79 DATA SEQUENCE GPGSATYIFG KSGGLILYTW PANDRPSTRS DRLAVGFSTT VKDGILVRID DATA SEQUENCE SAPGLGDFLQ LHIEQGKIGV VFNIGTVDIS IKEERTPVND GKYHVVRFTR DATA SEQUENCE NGANATLQVD NWPVNEHYPT GRQLTIFNTQ AQIAIGGKDK GRLFQGQLSG DATA SEQUENCE LYYDGLKVLN MAAENNPNIK INGSVRLV 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 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 79 G C 0.000 174.886 174.900 -0.023 0.000 0.946 79 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 80 P HA 0.013 nan 4.420 nan 0.000 0.216 80 P C 1.969 179.252 177.300 -0.029 0.000 1.150 80 P CA 1.899 64.974 63.100 -0.042 0.000 0.843 80 P CB -0.065 31.611 31.700 -0.039 0.000 0.787 81 G N -0.755 108.035 108.800 -0.016 0.000 2.471 81 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 81 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 81 G C 0.600 175.503 174.900 0.004 0.000 1.125 81 G CA 0.060 45.156 45.100 -0.008 0.000 0.775 81 G HN 0.242 nan 8.290 nan 0.000 0.548 82 S N 1.084 116.793 115.700 0.015 0.000 2.626 82 S HA 0.345 4.815 4.470 -0.000 0.000 0.303 82 S C 0.810 175.434 174.600 0.040 0.000 1.256 82 S CA -0.045 58.181 58.200 0.042 0.000 1.069 82 S CB 0.560 63.796 63.200 0.060 0.000 0.807 82 S HN 0.650 nan 8.310 nan 0.000 0.500 83 A N 4.697 127.553 122.820 0.060 0.000 2.548 83 A HA 0.404 4.724 4.320 -0.000 0.000 0.247 83 A C 0.579 178.219 177.584 0.093 0.000 1.067 83 A CA 0.038 52.108 52.037 0.054 0.000 0.757 83 A CB -0.027 19.048 19.000 0.125 0.000 0.996 83 A HN 0.681 nan 8.150 nan 0.000 0.504 84 T N 2.491 117.031 114.554 -0.024 0.000 2.848 84 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 84 T C -1.260 173.372 174.700 -0.114 0.000 0.995 84 T CA 0.018 62.142 62.100 0.041 0.000 0.970 84 T CB 0.672 69.553 68.868 0.021 0.000 0.976 84 T HN 0.442 nan 8.240 nan 0.000 0.441 85 Y N 2.001 122.382 120.300 0.133 0.000 2.462 85 Y HA 0.574 5.124 4.550 -0.000 0.000 0.346 85 Y C -0.240 175.745 175.900 0.143 0.000 0.976 85 Y CA -1.389 56.748 58.100 0.063 0.000 1.044 85 Y CB 1.336 39.794 38.460 -0.004 0.000 1.230 85 Y HN 0.393 nan 8.280 nan 0.000 0.455 86 I N 4.095 124.751 120.570 0.144 0.000 2.354 86 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 86 I C -0.871 175.276 176.117 0.051 0.000 0.989 86 I CA -1.127 60.281 61.300 0.179 0.000 1.188 86 I CB 0.367 38.420 38.000 0.089 0.000 1.342 86 I HN 0.418 nan 8.210 nan 0.000 0.457 87 F N 3.857 123.921 119.950 0.191 0.000 2.404 87 F HA 0.609 5.136 4.527 -0.000 0.000 0.354 87 F C 1.064 176.887 175.800 0.040 0.000 1.122 87 F CA -0.425 57.661 58.000 0.143 0.000 1.080 87 F CB 1.593 40.737 39.000 0.240 0.000 1.131 87 F HN 0.506 nan 8.300 nan 0.000 0.471 88 G N 2.308 111.197 108.800 0.148 0.000 2.547 88 G HA2 0.180 4.140 3.960 -0.000 0.000 0.291 88 G HA3 0.180 4.140 3.960 -0.000 0.000 0.291 88 G C 0.819 175.757 174.900 0.063 0.000 1.211 88 G CA -0.555 44.591 45.100 0.075 0.000 0.950 88 G HN 0.687 nan 8.290 nan 0.000 0.504 89 K N -0.565 119.854 120.400 0.031 0.000 2.059 89 K HA -0.155 4.164 4.320 -0.000 0.000 0.212 89 K C 2.573 179.190 176.600 0.029 0.000 1.050 89 K CA 1.903 58.201 56.287 0.018 0.000 0.927 89 K CB -0.258 32.248 32.500 0.011 0.000 0.714 89 K HN 0.357 nan 8.250 nan 0.000 0.447 90 S N -0.249 115.472 115.700 0.036 0.000 2.474 90 S HA 0.040 4.510 4.470 -0.000 0.000 0.235 90 S C 0.622 175.258 174.600 0.061 0.000 0.997 90 S CA 0.614 58.838 58.200 0.039 0.000 0.949 90 S CB -0.135 63.085 63.200 0.033 0.000 0.766 90 S HN 0.697 nan 8.310 nan 0.000 0.517 91 G N -0.219 108.638 108.800 0.095 0.000 2.787 91 G HA2 0.289 4.248 3.960 -0.000 0.000 0.685 91 G HA3 0.289 4.248 3.960 -0.000 0.000 0.685 91 G C -0.275 174.732 174.900 0.178 0.000 1.437 91 G CA -0.686 44.508 45.100 0.156 0.000 0.872 91 G HN 0.861 nan 8.290 nan 0.000 0.566 92 G N -1.403 107.575 108.800 0.296 0.000 2.645 92 G HA2 0.858 4.817 3.960 -0.000 0.000 0.292 92 G HA3 0.858 4.817 3.960 -0.000 0.000 0.292 92 G C -1.770 173.325 174.900 0.326 0.000 1.415 92 G CA 0.028 45.271 45.100 0.239 0.000 0.785 92 G HN 1.860 nan 8.290 nan 0.000 0.483 93 L N -0.280 121.070 121.223 0.212 0.000 2.493 93 L HA 0.738 5.078 4.340 -0.000 0.000 0.265 93 L C -1.257 175.673 176.870 0.101 0.000 0.954 93 L CA -0.564 54.388 54.840 0.186 0.000 0.844 93 L CB 1.980 44.091 42.059 0.086 0.000 1.302 93 L HN 0.495 nan 8.230 nan 0.000 0.405 94 I N 5.289 125.919 120.570 0.101 0.000 2.362 94 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 94 I C -1.140 174.971 176.117 -0.010 0.000 0.994 94 I CA -0.649 60.639 61.300 -0.020 0.000 1.158 94 I CB 1.756 39.688 38.000 -0.114 0.000 1.315 94 I HN 0.388 nan 8.210 nan 0.000 0.451 95 L N 8.119 129.331 121.223 -0.018 0.000 2.325 95 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 95 L C -1.281 175.585 176.870 -0.008 0.000 1.004 95 L CA -0.447 54.384 54.840 -0.015 0.000 0.823 95 L CB 1.211 43.256 42.059 -0.023 0.000 1.236 95 L HN 0.418 nan 8.230 nan 0.000 0.415 96 Y N 3.659 123.862 120.300 -0.161 0.000 2.328 96 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 96 Y C -0.542 175.220 175.900 -0.230 0.000 1.008 96 Y CA -0.318 57.642 58.100 -0.233 0.000 1.129 96 Y CB 1.386 39.633 38.460 -0.355 0.000 1.185 96 Y HN 0.649 nan 8.280 nan 0.000 0.476 97 T N 6.720 120.795 114.554 -0.799 0.000 2.786 97 T HA 0.159 4.509 4.350 -0.000 0.000 0.283 97 T C -0.635 173.595 174.700 -0.783 0.000 0.992 97 T CA -0.554 61.225 62.100 -0.534 0.000 0.954 97 T CB 0.398 69.121 68.868 -0.243 0.000 0.934 97 T HN 0.558 nan 8.240 nan 0.000 0.440 98 W N 3.728 124.708 121.300 -0.533 0.000 2.193 98 W HA 0.152 4.811 4.660 -0.000 0.000 0.338 98 W C -2.222 174.170 176.519 -0.211 0.000 1.310 98 W CA -1.726 55.426 57.345 -0.321 0.000 1.243 98 W CB -0.097 29.320 29.460 -0.072 0.000 1.165 98 W HN 0.406 nan 8.180 nan 0.000 0.566 99 P HA -0.035 nan 4.420 nan 0.000 0.265 99 P C 0.471 177.821 177.300 0.082 0.000 1.187 99 P CA 0.597 63.733 63.100 0.060 0.000 0.766 99 P CB 0.509 32.250 31.700 0.069 0.000 0.820 100 A N 3.785 126.627 122.820 0.037 0.000 1.917 100 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 100 A C 1.718 179.306 177.584 0.007 0.000 1.182 100 A CA 2.143 54.192 52.037 0.019 0.000 0.633 100 A CB -1.510 17.493 19.000 0.005 0.000 0.819 100 A HN 0.667 nan 8.150 nan 0.000 0.448 101 N N -0.384 118.324 118.700 0.013 0.000 2.512 101 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 101 N C 0.067 175.579 175.510 0.003 0.000 1.073 101 N CA 0.854 53.906 53.050 0.004 0.000 0.911 101 N CB 0.045 38.537 38.487 0.009 0.000 0.964 101 N HN 0.387 nan 8.380 nan 0.000 0.447 102 D N 0.049 120.467 120.400 0.031 0.000 2.395 102 D HA 0.070 4.710 4.640 -0.000 0.000 0.213 102 D C -0.112 176.137 176.300 -0.085 0.000 1.110 102 D CA 0.027 54.056 54.000 0.048 0.000 0.835 102 D CB 0.302 41.213 40.800 0.185 0.000 0.965 102 D HN 0.090 nan 8.370 nan 0.000 0.505 103 R N 2.304 122.703 120.500 -0.168 0.000 2.446 103 R HA 0.123 4.463 4.340 -0.000 0.000 0.314 103 R C -2.144 173.865 176.300 -0.485 0.000 1.003 103 R CA -0.633 55.207 56.100 -0.433 0.000 1.018 103 R CB 0.266 30.411 30.300 -0.257 0.000 0.945 103 R HN 0.064 nan 8.270 nan 0.000 0.419 104 P HA 0.175 nan 4.420 nan 0.000 0.284 104 P C -0.995 176.061 177.300 -0.406 0.000 1.258 104 P CA -0.578 62.236 63.100 -0.478 0.000 0.824 104 P CB 1.623 33.038 31.700 -0.475 0.000 1.038 105 S N 0.407 115.960 115.700 -0.245 0.000 2.552 105 S HA 0.595 5.065 4.470 -0.000 0.000 0.314 105 S C -0.213 174.325 174.600 -0.104 0.000 1.099 105 S CA -0.455 57.644 58.200 -0.168 0.000 1.070 105 S CB 1.013 64.150 63.200 -0.106 0.000 0.998 105 S HN 0.642 nan 8.310 nan 0.000 0.474 106 T N 0.207 114.728 114.554 -0.055 0.000 2.893 106 T HA 0.522 4.872 4.350 -0.000 0.000 0.291 106 T C 0.590 175.309 174.700 0.031 0.000 1.028 106 T CA -1.054 61.036 62.100 -0.017 0.000 0.995 106 T CB 1.701 70.559 68.868 -0.018 0.000 1.051 106 T HN 0.429 nan 8.240 nan 0.000 0.470 107 R N 0.785 121.290 120.500 0.009 0.000 2.200 107 R HA 0.217 4.557 4.340 -0.000 0.000 0.208 107 R C 0.601 176.901 176.300 0.000 0.000 1.033 107 R CA 0.509 56.616 56.100 0.012 0.000 1.000 107 R CB 0.161 30.462 30.300 0.001 0.000 0.906 107 R HN 0.849 nan 8.270 nan 0.000 0.462 108 S N -0.350 115.343 115.700 -0.011 0.000 2.556 108 S HA 0.448 4.918 4.470 -0.000 0.000 0.271 108 S C -1.565 173.016 174.600 -0.031 0.000 1.135 108 S CA -1.191 56.987 58.200 -0.037 0.000 0.858 108 S CB 2.890 66.060 63.200 -0.050 0.000 1.114 108 S HN -0.109 nan 8.310 nan 0.000 0.468 109 D N 0.261 120.638 120.400 -0.038 0.000 2.547 109 D HA 0.521 5.161 4.640 -0.000 0.000 0.231 109 D C -0.927 175.366 176.300 -0.012 0.000 1.099 109 D CA -0.585 53.405 54.000 -0.017 0.000 0.901 109 D CB 2.319 43.222 40.800 0.172 0.000 1.478 109 D HN 0.539 nan 8.370 nan 0.000 0.471 110 R N 0.837 121.348 120.500 0.017 0.000 2.532 110 R HA 0.526 4.866 4.340 -0.000 0.000 0.297 110 R C -1.775 174.702 176.300 0.295 0.000 0.984 110 R CA -0.765 55.416 56.100 0.134 0.000 0.884 110 R CB 1.308 31.703 30.300 0.158 0.000 1.182 110 R HN 0.284 nan 8.270 nan 0.000 0.442 111 L N 3.308 124.777 121.223 0.410 0.000 2.409 111 L HA 0.855 5.195 4.340 -0.000 0.000 0.272 111 L C -1.691 175.383 176.870 0.340 0.000 0.980 111 L CA -0.193 54.927 54.840 0.467 0.000 0.826 111 L CB 2.030 44.388 42.059 0.498 0.000 1.268 111 L HN 0.751 nan 8.230 nan 0.000 0.407 112 A N 4.067 127.075 122.820 0.312 0.000 2.486 112 A HA 0.898 5.218 4.320 -0.000 0.000 0.300 112 A C -1.825 175.868 177.584 0.181 0.000 1.048 112 A CA -0.492 51.664 52.037 0.199 0.000 0.696 112 A CB 2.038 21.113 19.000 0.124 0.000 1.278 112 A HN 1.035 nan 8.150 nan 0.000 0.405 113 V N 0.756 120.754 119.914 0.140 0.000 3.048 113 V HA 0.764 4.883 4.120 -0.000 0.000 0.303 113 V C 0.211 176.404 176.094 0.164 0.000 1.214 113 V CA 0.299 62.685 62.300 0.143 0.000 0.984 113 V CB 2.256 34.130 31.823 0.084 0.000 1.054 113 V HN 1.706 nan 8.190 nan 0.000 0.430 114 G N 4.226 113.127 108.800 0.168 0.000 2.377 114 G HA2 0.714 4.673 3.960 -0.000 0.000 0.299 114 G HA3 0.714 4.673 3.960 -0.000 0.000 0.299 114 G C -1.116 173.898 174.900 0.190 0.000 1.150 114 G CA -0.229 44.898 45.100 0.046 0.000 0.847 114 G HN 1.331 nan 8.290 nan 0.000 0.501 115 F N -0.285 119.559 119.950 -0.176 0.000 2.654 115 F HA 0.799 5.325 4.527 -0.001 0.000 0.308 115 F C -0.696 175.171 175.800 0.111 0.000 1.108 115 F CA -1.430 56.607 58.000 0.063 0.000 0.957 115 F CB 1.946 40.960 39.000 0.022 0.000 1.309 115 F HN 0.530 nan 8.300 nan 0.000 0.446 116 S N 1.481 117.412 115.700 0.384 0.000 2.614 116 S HA 0.771 5.241 4.470 -0.000 0.000 0.288 116 S C -1.225 173.597 174.600 0.369 0.000 1.137 116 S CA -0.085 58.269 58.200 0.256 0.000 0.992 116 S CB 1.714 65.032 63.200 0.196 0.000 1.026 116 S HN 1.172 nan 8.310 nan 0.000 0.486 117 T N 1.145 115.892 114.554 0.322 0.000 2.802 117 T HA 0.545 4.894 4.350 -0.000 0.000 0.311 117 T C 0.225 175.010 174.700 0.143 0.000 1.405 117 T CA 0.139 62.352 62.100 0.188 0.000 1.016 117 T CB 1.425 70.437 68.868 0.239 0.000 1.352 117 T HN 0.782 nan 8.240 nan 0.000 0.498 118 T N -0.582 114.002 114.554 0.050 0.000 3.043 118 T HA 0.321 4.670 4.350 -0.000 0.000 0.272 118 T C 0.818 175.533 174.700 0.025 0.000 0.990 118 T CA 0.426 62.558 62.100 0.053 0.000 0.897 118 T CB -0.564 68.325 68.868 0.035 0.000 1.111 118 T HN 0.853 nan 8.240 nan 0.000 0.529 119 V N 1.024 120.932 119.914 -0.010 0.000 2.673 119 V HA 0.384 4.504 4.120 -0.000 0.000 0.303 119 V C 1.252 177.356 176.094 0.016 0.000 1.046 119 V CA -0.583 61.706 62.300 -0.019 0.000 1.126 119 V CB 0.656 32.441 31.823 -0.062 0.000 0.934 119 V HN 0.037 nan 8.190 nan 0.000 0.487 120 K N 1.864 122.270 120.400 0.009 0.000 2.155 120 K HA 0.108 4.427 4.320 -0.000 0.000 0.203 120 K C 0.542 177.143 176.600 0.002 0.000 1.052 120 K CA 1.057 57.350 56.287 0.010 0.000 0.948 120 K CB -0.129 32.374 32.500 0.006 0.000 0.728 120 K HN 0.991 nan 8.250 nan 0.000 0.448 121 D N -1.009 119.393 120.400 0.004 0.000 2.947 121 D HA 0.456 5.095 4.640 -0.000 0.000 0.224 121 D C -1.051 175.264 176.300 0.025 0.000 1.230 121 D CA -0.210 53.793 54.000 0.006 0.000 0.871 121 D CB 2.208 43.012 40.800 0.007 0.000 1.671 121 D HN 0.135 nan 8.370 nan 0.000 0.507 122 G N 2.048 110.874 108.800 0.044 0.000 2.404 122 G HA2 0.303 4.262 3.960 -0.000 0.000 0.298 122 G HA3 0.303 4.262 3.960 -0.000 0.000 0.298 122 G C -1.339 173.604 174.900 0.072 0.000 1.577 122 G CA -0.761 44.382 45.100 0.072 0.000 0.847 122 G HN 0.448 nan 8.290 nan 0.000 0.598 123 I N 1.707 122.301 120.570 0.039 0.000 2.342 123 I HA 0.210 4.379 4.170 -0.000 0.000 0.291 123 I C 0.955 177.000 176.117 -0.120 0.000 1.010 123 I CA -0.605 60.684 61.300 -0.019 0.000 1.308 123 I CB 1.445 39.413 38.000 -0.053 0.000 1.400 123 I HN 0.389 nan 8.210 nan 0.000 0.488 124 L N 7.363 128.443 121.223 -0.239 0.000 2.084 124 L HA 0.142 4.482 4.340 -0.000 0.000 0.202 124 L C 0.215 176.860 176.870 -0.376 0.000 1.074 124 L CA 1.073 55.616 54.840 -0.496 0.000 0.757 124 L CB -0.063 41.624 42.059 -0.621 0.000 0.918 124 L HN 0.341 nan 8.230 nan 0.000 0.444 125 V N -0.768 118.994 119.914 -0.253 0.000 2.777 125 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 125 V C -0.726 175.281 176.094 -0.144 0.000 1.112 125 V CA -0.834 61.350 62.300 -0.194 0.000 0.917 125 V CB 2.393 34.105 31.823 -0.186 0.000 1.018 125 V HN 0.181 nan 8.190 nan 0.000 0.426 126 R N 3.468 123.904 120.500 -0.107 0.000 2.538 126 R HA 0.745 5.085 4.340 -0.000 0.000 0.292 126 R C -1.900 174.399 176.300 -0.003 0.000 1.008 126 R CA -0.653 55.418 56.100 -0.048 0.000 0.896 126 R CB 1.684 31.954 30.300 -0.050 0.000 1.187 126 R HN 0.686 nan 8.270 nan 0.000 0.440 127 I N 3.311 123.920 120.570 0.066 0.000 2.336 127 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 127 I C -0.171 176.171 176.117 0.375 0.000 0.991 127 I CA -0.143 61.263 61.300 0.176 0.000 1.227 127 I CB 1.615 39.694 38.000 0.131 0.000 1.366 127 I HN 0.373 nan 8.210 nan 0.000 0.466 128 D N 4.310 124.883 120.400 0.289 0.000 2.350 128 D HA 0.372 5.011 4.640 -0.000 0.000 0.245 128 D C -0.452 175.971 176.300 0.205 0.000 1.036 128 D CA -0.322 53.853 54.000 0.292 0.000 0.848 128 D CB 2.135 43.035 40.800 0.167 0.000 1.307 128 D HN 0.416 nan 8.370 nan 0.000 0.469 129 S N 0.287 116.127 115.700 0.234 0.000 2.617 129 S HA 0.374 4.844 4.470 -0.000 0.000 0.259 129 S C 0.378 175.015 174.600 0.060 0.000 1.301 129 S CA -0.729 57.520 58.200 0.082 0.000 0.984 129 S CB 0.938 64.233 63.200 0.158 0.000 0.954 129 S HN 0.591 nan 8.310 nan 0.000 0.572 130 A N 2.002 124.829 122.820 0.012 0.000 2.583 130 A HA 0.274 4.594 4.320 -0.000 0.000 0.231 130 A C -2.339 175.267 177.584 0.036 0.000 1.065 130 A CA -0.672 51.374 52.037 0.015 0.000 0.760 130 A CB -1.017 17.980 19.000 -0.006 0.000 1.001 130 A HN 0.477 nan 8.150 nan 0.000 0.509 131 P HA 0.296 nan 4.420 nan 0.000 0.265 131 P C 1.028 178.345 177.300 0.028 0.000 1.193 131 P CA 1.573 64.690 63.100 0.028 0.000 0.765 131 P CB 0.651 32.361 31.700 0.017 0.000 0.823 132 G N 1.670 110.489 108.800 0.033 0.000 2.259 132 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.217 132 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.217 132 G C 0.788 175.713 174.900 0.041 0.000 1.001 132 G CA 0.120 45.238 45.100 0.030 0.000 0.627 132 G HN 0.469 nan 8.290 nan 0.000 0.501 133 L N 0.281 121.538 121.223 0.056 0.000 2.102 133 L HA 0.399 4.739 4.340 -0.000 0.000 0.202 133 L C 2.572 179.499 176.870 0.095 0.000 1.076 133 L CA 1.591 56.474 54.840 0.072 0.000 0.761 133 L CB -0.380 41.728 42.059 0.082 0.000 0.921 133 L HN 1.176 nan 8.230 nan 0.000 0.444 134 G N -0.524 108.348 108.800 0.120 0.000 2.195 134 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 134 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 134 G C -0.115 174.945 174.900 0.267 0.000 0.984 134 G CA 0.139 45.334 45.100 0.158 0.000 0.633 134 G HN 0.340 nan 8.290 nan 0.000 0.525 135 D N 0.725 121.272 120.400 0.245 0.000 2.389 135 D HA 0.582 5.221 4.640 -0.000 0.000 0.247 135 D C 0.435 176.978 176.300 0.406 0.000 1.128 135 D CA 0.811 54.959 54.000 0.247 0.000 0.884 135 D CB 0.554 41.526 40.800 0.287 0.000 1.194 135 D HN 0.657 nan 8.370 nan 0.000 0.441 136 F N -0.457 119.508 119.950 0.024 0.000 2.741 136 F HA 0.627 5.153 4.527 -0.001 0.000 0.313 136 F C -2.100 173.543 175.800 -0.261 0.000 1.153 136 F CA -1.364 56.644 58.000 0.014 0.000 0.931 136 F CB 1.363 40.374 39.000 0.018 0.000 1.335 136 F HN 0.201 nan 8.300 nan 0.000 0.460 137 L N 2.355 123.580 121.223 0.003 0.000 2.482 137 L HA 0.503 4.843 4.340 -0.000 0.000 0.269 137 L C -1.647 175.248 176.870 0.042 0.000 0.967 137 L CA -0.285 54.475 54.840 -0.132 0.000 0.851 137 L CB 1.808 43.737 42.059 -0.216 0.000 1.242 137 L HN 0.934 nan 8.230 nan 0.000 0.404 138 Q N 4.745 124.563 119.800 0.030 0.000 2.309 138 Q HA 0.403 4.743 4.340 -0.000 0.000 0.270 138 Q C -1.906 174.016 176.000 -0.129 0.000 1.023 138 Q CA -0.825 54.959 55.803 -0.032 0.000 0.758 138 Q CB 2.303 31.037 28.738 -0.007 0.000 1.247 138 Q HN 0.668 nan 8.270 nan 0.000 0.455 139 L N 5.873 127.017 121.223 -0.131 0.000 2.264 139 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 139 L C -1.226 175.637 176.870 -0.011 0.000 1.044 139 L CA 0.275 55.055 54.840 -0.101 0.000 0.807 139 L CB 0.570 42.523 42.059 -0.177 0.000 1.192 139 L HN 0.826 nan 8.230 nan 0.000 0.425 140 H N 2.801 121.764 119.070 -0.178 0.000 3.017 140 H HA 0.678 5.234 4.556 -0.001 0.000 0.346 140 H C -1.379 173.869 175.328 -0.134 0.000 1.286 140 H CA -1.312 54.646 56.048 -0.150 0.000 1.120 140 H CB 1.140 30.844 29.762 -0.097 0.000 1.860 140 H HN 0.470 nan 8.280 nan 0.000 0.542 141 I N 1.449 121.908 120.570 -0.185 0.000 2.404 141 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 141 I C -0.740 175.256 176.117 -0.202 0.000 0.992 141 I CA -0.384 60.787 61.300 -0.215 0.000 1.149 141 I CB 1.799 39.746 38.000 -0.089 0.000 1.315 141 I HN 0.596 nan 8.210 nan 0.000 0.446 142 E N 5.638 125.700 120.200 -0.231 0.000 2.246 142 E HA 0.313 4.662 4.350 -0.000 0.000 0.266 142 E C -1.078 175.473 176.600 -0.081 0.000 0.880 142 E CA -0.691 55.626 56.400 -0.138 0.000 0.762 142 E CB 1.804 31.404 29.700 -0.166 0.000 1.180 142 E HN 0.458 nan 8.360 nan 0.000 0.416 143 Q N 1.002 120.778 119.800 -0.040 0.000 2.434 143 Q HA -0.308 4.032 4.340 -0.000 0.000 0.299 143 Q C 0.763 176.756 176.000 -0.012 0.000 1.286 143 Q CA 0.741 56.532 55.803 -0.020 0.000 0.872 143 Q CB -1.570 27.157 28.738 -0.019 0.000 1.193 143 Q HN 1.145 nan 8.270 nan 0.000 0.466 144 G N -0.729 108.067 108.800 -0.006 0.000 2.189 144 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 144 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 144 G C 0.051 174.963 174.900 0.020 0.000 0.975 144 G CA 0.817 45.930 45.100 0.021 0.000 0.644 144 G HN 0.326 nan 8.290 nan 0.000 0.537 145 K N -0.075 120.313 120.400 -0.021 0.000 2.159 145 K HA 0.691 5.010 4.320 -0.000 0.000 0.266 145 K C -0.036 176.508 176.600 -0.093 0.000 0.975 145 K CA -0.859 55.414 56.287 -0.023 0.000 0.865 145 K CB 2.237 34.725 32.500 -0.020 0.000 1.087 145 K HN 0.226 nan 8.250 nan 0.000 0.446 146 I N 1.434 121.964 120.570 -0.068 0.000 2.532 146 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 146 I C 0.054 176.102 176.117 -0.115 0.000 1.014 146 I CA 0.478 61.693 61.300 -0.142 0.000 1.340 146 I CB 1.015 38.918 38.000 -0.161 0.000 1.422 146 I HN 0.773 nan 8.210 nan 0.000 0.528 147 G N 5.103 113.814 108.800 -0.149 0.000 2.608 147 G HA2 0.552 4.511 3.960 -0.000 0.000 0.291 147 G HA3 0.552 4.511 3.960 -0.000 0.000 0.291 147 G C -2.100 172.838 174.900 0.063 0.000 1.425 147 G CA -0.449 44.625 45.100 -0.044 0.000 0.787 147 G HN 0.447 nan 8.290 nan 0.000 0.484 148 V N 0.044 119.990 119.914 0.054 0.000 2.540 148 V HA 0.691 4.811 4.120 -0.000 0.000 0.302 148 V C -0.466 175.649 176.094 0.034 0.000 1.035 148 V CA -0.844 61.421 62.300 -0.059 0.000 0.873 148 V CB 1.483 32.971 31.823 -0.557 0.000 0.992 148 V HN 0.791 nan 8.190 nan 0.000 0.428 149 V N 7.102 127.012 119.914 -0.007 0.000 2.555 149 V HA 0.831 4.951 4.120 -0.000 0.000 0.302 149 V C -0.972 175.066 176.094 -0.094 0.000 1.038 149 V CA -0.426 61.847 62.300 -0.045 0.000 0.887 149 V CB 1.472 33.285 31.823 -0.018 0.000 0.991 149 V HN 0.793 nan 8.190 nan 0.000 0.434 150 F N 4.433 124.137 119.950 -0.410 0.000 2.643 150 F HA 0.713 5.240 4.527 -0.000 0.000 0.314 150 F C -0.966 174.345 175.800 -0.815 0.000 1.096 150 F CA -0.973 56.558 58.000 -0.781 0.000 0.953 150 F CB 1.935 40.608 39.000 -0.545 0.000 1.345 150 F HN 0.442 nan 8.300 nan 0.000 0.468 151 N N 2.250 120.429 118.700 -0.869 0.000 2.478 151 N HA 0.366 5.105 4.740 -0.000 0.000 0.291 151 N C -0.860 174.476 175.510 -0.289 0.000 1.090 151 N CA -0.498 52.230 53.050 -0.537 0.000 0.911 151 N CB 2.021 40.215 38.487 -0.489 0.000 1.546 151 N HN 0.951 nan 8.380 nan 0.000 0.500 152 I N 0.407 120.919 120.570 -0.097 0.000 3.856 152 I HA 0.529 4.698 4.170 -0.000 0.000 0.330 152 I C 0.856 176.992 176.117 0.032 0.000 1.546 152 I CA -0.253 61.045 61.300 -0.002 0.000 1.132 152 I CB 0.403 38.437 38.000 0.057 0.000 1.157 152 I HN 0.629 nan 8.210 nan 0.000 0.440 153 G N 0.852 109.655 108.800 0.005 0.000 2.229 153 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.189 153 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.189 153 G C 0.519 175.424 174.900 0.008 0.000 1.000 153 G CA 0.364 45.477 45.100 0.022 0.000 0.663 153 G HN 0.324 nan 8.290 nan 0.000 0.493 154 T N -0.922 113.626 114.554 -0.010 0.000 3.146 154 T HA 0.576 4.926 4.350 -0.000 0.000 0.235 154 T C 0.437 175.119 174.700 -0.030 0.000 0.985 154 T CA 1.223 63.314 62.100 -0.014 0.000 1.265 154 T CB 0.623 69.483 68.868 -0.013 0.000 0.946 154 T HN 1.059 nan 8.240 nan 0.000 0.418 155 V N 1.153 121.027 119.914 -0.066 0.000 3.204 155 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 155 V C -1.944 174.053 176.094 -0.162 0.000 1.328 155 V CA -1.080 61.172 62.300 -0.079 0.000 1.035 155 V CB 2.381 34.168 31.823 -0.060 0.000 1.095 155 V HN 0.258 nan 8.190 nan 0.000 0.442 156 D N 3.580 123.893 120.400 -0.145 0.000 2.450 156 D HA 0.367 5.007 4.640 -0.000 0.000 0.247 156 D C -0.285 175.829 176.300 -0.311 0.000 1.162 156 D CA 0.989 54.852 54.000 -0.228 0.000 0.879 156 D CB 0.501 41.252 40.800 -0.082 0.000 1.163 156 D HN 0.441 nan 8.370 nan 0.000 0.472 157 I N 1.505 121.724 120.570 -0.585 0.000 2.389 157 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 157 I C 0.071 175.870 176.117 -0.530 0.000 0.999 157 I CA -0.569 60.362 61.300 -0.614 0.000 1.129 157 I CB 1.748 39.170 38.000 -0.963 0.000 1.288 157 I HN 0.126 nan 8.210 nan 0.000 0.444 158 S N 7.260 122.784 115.700 -0.295 0.000 2.503 158 S HA 0.743 5.213 4.470 -0.000 0.000 0.301 158 S C -0.925 173.565 174.600 -0.184 0.000 1.087 158 S CA -0.555 57.541 58.200 -0.172 0.000 1.042 158 S CB 1.319 64.452 63.200 -0.111 0.000 1.043 158 S HN 0.560 nan 8.310 nan 0.000 0.489 159 I N 3.634 124.192 120.570 -0.020 0.000 2.607 159 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 159 I C -1.299 174.847 176.117 0.048 0.000 1.129 159 I CA -0.505 60.804 61.300 0.015 0.000 1.042 159 I CB 1.673 39.771 38.000 0.164 0.000 1.242 159 I HN 0.686 nan 8.210 nan 0.000 0.421 160 K N 4.756 125.169 120.400 0.022 0.000 2.464 160 K HA 0.332 4.652 4.320 -0.000 0.000 0.253 160 K C -1.088 175.539 176.600 0.044 0.000 0.933 160 K CA -0.677 55.620 56.287 0.017 0.000 0.801 160 K CB 1.847 34.337 32.500 -0.018 0.000 1.271 160 K HN 0.483 nan 8.250 nan 0.000 0.430 161 E N 3.181 123.416 120.200 0.059 0.000 1.865 161 E HA 0.019 4.369 4.350 -0.000 0.000 0.269 161 E C -0.083 176.564 176.600 0.077 0.000 1.177 161 E CA 0.369 56.833 56.400 0.108 0.000 0.932 161 E CB 0.541 30.345 29.700 0.173 0.000 1.066 161 E HN 0.442 nan 8.360 nan 0.000 0.405 162 E N 3.573 123.804 120.200 0.051 0.000 2.299 162 E HA -0.052 4.297 4.350 -0.000 0.000 0.193 162 E C 1.309 177.918 176.600 0.014 0.000 0.998 162 E CA 0.219 56.633 56.400 0.022 0.000 0.851 162 E CB 0.182 29.889 29.700 0.012 0.000 0.795 162 E HN 0.449 nan 8.360 nan 0.000 0.492 163 R N 0.600 121.108 120.500 0.014 0.000 2.100 163 R HA 0.018 4.358 4.340 -0.000 0.000 0.220 163 R C 0.065 176.325 176.300 -0.066 0.000 1.091 163 R CA 0.945 57.026 56.100 -0.032 0.000 0.986 163 R CB 0.459 30.725 30.300 -0.055 0.000 0.888 163 R HN -0.058 nan 8.270 nan 0.000 0.444 164 T N 2.427 116.948 114.554 -0.055 0.000 2.928 164 T HA 0.381 4.730 4.350 -0.000 0.000 0.296 164 T C -2.716 172.026 174.700 0.070 0.000 1.000 164 T CA -1.424 60.616 62.100 -0.100 0.000 0.989 164 T CB 2.402 70.989 68.868 -0.468 0.000 1.005 164 T HN 0.011 nan 8.240 nan 0.000 0.442 165 P HA 0.241 nan 4.420 nan 0.000 0.274 165 P C 0.747 178.144 177.300 0.162 0.000 1.231 165 P CA -0.555 62.604 63.100 0.099 0.000 0.790 165 P CB 0.632 32.372 31.700 0.068 0.000 0.951 166 V N -1.899 118.106 119.914 0.152 0.000 3.528 166 V HA 0.173 4.293 4.120 -0.000 0.000 0.294 166 V C 0.769 177.040 176.094 0.295 0.000 1.404 166 V CA 0.128 62.505 62.300 0.128 0.000 1.065 166 V CB -0.901 31.000 31.823 0.130 0.000 0.904 166 V HN 0.490 nan 8.190 nan 0.000 0.435 167 N N 1.629 120.465 118.700 0.227 0.000 2.623 167 N HA -0.004 4.735 4.740 -0.000 0.000 0.263 167 N C 0.418 176.036 175.510 0.180 0.000 1.218 167 N CA 0.544 53.721 53.050 0.213 0.000 0.949 167 N CB -0.147 38.420 38.487 0.133 0.000 1.270 167 N HN 0.731 nan 8.380 nan 0.000 0.507 168 D N -1.819 118.719 120.400 0.230 0.000 2.328 168 D HA 0.138 4.778 4.640 -0.000 0.000 0.221 168 D C 1.188 177.570 176.300 0.136 0.000 1.072 168 D CA 0.075 54.181 54.000 0.178 0.000 0.850 168 D CB -0.487 40.440 40.800 0.212 0.000 0.922 168 D HN 0.288 nan 8.370 nan 0.000 0.516 169 G N 0.295 109.178 108.800 0.138 0.000 2.153 169 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 169 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 169 G C 0.089 175.017 174.900 0.046 0.000 0.994 169 G CA 0.382 45.537 45.100 0.091 0.000 0.698 169 G HN 0.475 nan 8.290 nan 0.000 0.521 170 K N -0.863 119.536 120.400 -0.001 0.000 2.123 170 K HA 0.501 4.820 4.320 -0.000 0.000 0.259 170 K C -0.140 176.223 176.600 -0.396 0.000 0.960 170 K CA -1.122 55.067 56.287 -0.163 0.000 0.872 170 K CB 1.362 33.745 32.500 -0.195 0.000 1.079 170 K HN 0.134 nan 8.250 nan 0.000 0.440 171 Y N 3.410 123.458 120.300 -0.419 0.000 2.526 171 Y HA -0.020 4.530 4.550 0.000 0.000 0.330 171 Y C -0.332 175.113 175.900 -0.758 0.000 1.156 171 Y CA 0.696 58.527 58.100 -0.448 0.000 1.419 171 Y CB 0.310 38.625 38.460 -0.241 0.000 1.250 171 Y HN 0.474 nan 8.280 nan 0.000 0.540 172 H N 3.909 122.267 119.070 -1.188 0.000 2.865 172 H HA 0.526 5.082 4.556 -0.000 0.000 0.372 172 H C -1.206 173.377 175.328 -1.242 0.000 1.173 172 H CA -0.895 54.483 56.048 -1.117 0.000 1.147 172 H CB 1.740 30.842 29.762 -1.100 0.000 1.805 172 H HN 0.412 nan 8.280 nan 0.000 0.553 173 V N 2.078 121.663 119.914 -0.549 0.000 2.459 173 V HA 0.220 4.339 4.120 -0.000 0.000 0.295 173 V C -0.099 175.943 176.094 -0.087 0.000 1.029 173 V CA -0.726 61.412 62.300 -0.270 0.000 0.874 173 V CB 2.129 33.864 31.823 -0.146 0.000 0.985 173 V HN 0.439 nan 8.190 nan 0.000 0.438 174 V N 7.106 127.084 119.914 0.107 0.000 2.459 174 V HA 0.662 4.781 4.120 -0.000 0.000 0.295 174 V C -0.363 175.782 176.094 0.085 0.000 1.029 174 V CA -0.543 61.818 62.300 0.102 0.000 0.874 174 V CB 1.678 33.597 31.823 0.159 0.000 0.985 174 V HN 0.945 nan 8.190 nan 0.000 0.438 175 R N 6.103 126.648 120.500 0.074 0.000 2.534 175 R HA 0.559 4.899 4.340 -0.000 0.000 0.301 175 R C -1.560 174.843 176.300 0.170 0.000 0.961 175 R CA -0.463 55.697 56.100 0.101 0.000 0.871 175 R CB 2.400 32.722 30.300 0.035 0.000 1.170 175 R HN 0.661 nan 8.270 nan 0.000 0.446 176 F N 1.720 121.692 119.950 0.037 0.000 2.540 176 F HA 0.505 5.032 4.527 -0.001 0.000 0.317 176 F C -0.698 175.117 175.800 0.025 0.000 1.104 176 F CA -0.344 57.674 58.000 0.030 0.000 0.913 176 F CB 2.280 41.305 39.000 0.041 0.000 1.170 176 F HN 0.588 nan 8.300 nan 0.000 0.450 177 T N 3.591 117.622 114.554 -0.872 0.000 2.893 177 T HA 0.560 4.910 4.350 -0.000 0.000 0.291 177 T C -1.228 172.744 174.700 -1.212 0.000 1.028 177 T CA -0.947 60.695 62.100 -0.764 0.000 0.995 177 T CB 1.949 70.606 68.868 -0.351 0.000 1.051 177 T HN 0.927 nan 8.240 nan 0.000 0.470 178 R N 2.143 122.205 120.500 -0.730 0.000 2.534 178 R HA 0.458 4.798 4.340 -0.000 0.000 0.301 178 R C -1.259 174.884 176.300 -0.262 0.000 0.961 178 R CA -0.690 55.101 56.100 -0.515 0.000 0.871 178 R CB 1.062 31.101 30.300 -0.435 0.000 1.170 178 R HN 0.762 nan 8.270 nan 0.000 0.446 179 N N 2.975 121.565 118.700 -0.182 0.000 2.573 179 N HA 0.195 4.935 4.740 -0.000 0.000 0.262 179 N C 0.109 175.599 175.510 -0.032 0.000 1.029 179 N CA 0.540 53.538 53.050 -0.086 0.000 0.882 179 N CB 1.889 40.341 38.487 -0.060 0.000 1.204 179 N HN 0.994 nan 8.380 nan 0.000 0.519 180 G N 2.809 111.600 108.800 -0.016 0.000 2.602 180 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.310 180 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.310 180 G C 0.748 175.697 174.900 0.081 0.000 1.183 180 G CA 0.717 45.836 45.100 0.031 0.000 0.979 180 G HN 0.641 nan 8.290 nan 0.000 0.545 181 A N 0.333 123.228 122.820 0.124 0.000 2.195 181 A HA 0.369 4.689 4.320 -0.000 0.000 0.210 181 A C 1.065 178.792 177.584 0.239 0.000 1.165 181 A CA 1.000 53.177 52.037 0.233 0.000 0.806 181 A CB -0.160 18.919 19.000 0.132 0.000 0.847 181 A HN 0.613 nan 8.150 nan 0.000 0.482 182 N N 0.721 119.476 118.700 0.091 0.000 2.503 182 N HA 0.546 5.286 4.740 -0.000 0.000 0.267 182 N C -0.328 175.140 175.510 -0.071 0.000 1.214 182 N CA 0.674 53.699 53.050 -0.042 0.000 0.959 182 N CB 1.218 39.648 38.487 -0.095 0.000 1.142 182 N HN 0.321 nan 8.380 nan 0.000 0.455 183 A N 0.024 122.760 122.820 -0.140 0.000 2.539 183 A HA 0.717 5.037 4.320 -0.000 0.000 0.296 183 A C -0.417 177.035 177.584 -0.220 0.000 1.073 183 A CA -0.688 51.254 52.037 -0.158 0.000 0.700 183 A CB 1.278 20.450 19.000 0.286 0.000 1.296 183 A HN 0.654 nan 8.150 nan 0.000 0.405 184 T N -1.062 113.307 114.554 -0.308 0.000 2.906 184 T HA 0.747 5.096 4.350 -0.000 0.000 0.295 184 T C -1.124 173.538 174.700 -0.063 0.000 1.061 184 T CA -0.624 61.383 62.100 -0.155 0.000 1.000 184 T CB 1.438 70.219 68.868 -0.145 0.000 1.103 184 T HN 1.651 nan 8.240 nan 0.000 0.486 185 L N 1.174 122.433 121.223 0.061 0.000 2.562 185 L HA 0.623 4.963 4.340 -0.000 0.000 0.266 185 L C -1.149 175.778 176.870 0.096 0.000 0.949 185 L CA -0.245 54.682 54.840 0.145 0.000 0.879 185 L CB 2.149 44.343 42.059 0.225 0.000 1.278 185 L HN 1.002 nan 8.230 nan 0.000 0.404 186 Q N 3.532 123.374 119.800 0.071 0.000 2.347 186 Q HA 0.719 5.058 4.340 -0.000 0.000 0.271 186 Q C -1.993 173.984 176.000 -0.038 0.000 1.064 186 Q CA -0.787 55.039 55.803 0.038 0.000 0.800 186 Q CB 2.636 31.389 28.738 0.024 0.000 1.304 186 Q HN 0.572 nan 8.270 nan 0.000 0.438 187 V N 4.736 124.561 119.914 -0.148 0.000 2.435 187 V HA 0.267 4.386 4.120 -0.000 0.000 0.290 187 V C -0.003 175.652 176.094 -0.732 0.000 1.030 187 V CA -0.127 61.893 62.300 -0.465 0.000 0.881 187 V CB 1.413 32.772 31.823 -0.773 0.000 0.983 187 V HN 1.057 nan 8.190 nan 0.000 0.445 188 D N 3.691 123.764 120.400 -0.545 0.000 3.608 188 D HA -0.262 4.378 4.640 -0.000 0.000 0.152 188 D C 0.895 177.069 176.300 -0.210 0.000 0.971 188 D CA 1.976 55.728 54.000 -0.414 0.000 1.072 188 D CB -0.563 39.898 40.800 -0.566 0.000 0.507 188 D HN 0.877 nan 8.370 nan 0.000 0.520 189 N N 0.527 119.177 118.700 -0.082 0.000 2.273 189 N HA 0.027 4.767 4.740 -0.000 0.000 0.231 189 N C -0.437 175.215 175.510 0.238 0.000 1.134 189 N CA -0.301 52.796 53.050 0.078 0.000 0.856 189 N CB -0.240 38.311 38.487 0.106 0.000 1.068 189 N HN 0.289 nan 8.380 nan 0.000 0.510 190 W N 1.690 123.007 121.300 0.028 0.000 2.093 190 W HA 0.391 5.051 4.660 -0.000 0.000 0.352 190 W C -1.923 174.611 176.519 0.024 0.000 1.294 190 W CA -2.210 55.149 57.345 0.023 0.000 1.290 190 W CB -1.011 28.460 29.460 0.018 0.000 1.149 190 W HN -0.044 nan 8.180 nan 0.000 0.606 191 P HA -0.052 nan 4.420 nan 0.000 0.263 191 P C -0.196 177.195 177.300 0.152 0.000 1.175 191 P CA 0.156 63.347 63.100 0.152 0.000 0.761 191 P CB 0.193 31.956 31.700 0.104 0.000 0.794 192 V N 4.712 124.692 119.914 0.110 0.000 2.572 192 V HA 0.029 4.148 4.120 -0.000 0.000 0.291 192 V C 0.857 177.006 176.094 0.091 0.000 1.039 192 V CA 0.000 62.355 62.300 0.092 0.000 1.055 192 V CB -0.063 31.798 31.823 0.064 0.000 0.969 192 V HN 0.523 nan 8.190 nan 0.000 0.482 193 N N 4.507 123.262 118.700 0.091 0.000 2.499 193 N HA 0.406 5.146 4.740 -0.000 0.000 0.281 193 N C -0.475 175.072 175.510 0.062 0.000 1.098 193 N CA -0.341 52.761 53.050 0.087 0.000 0.979 193 N CB 1.847 40.392 38.487 0.096 0.000 1.121 193 N HN 0.714 nan 8.380 nan 0.000 0.466 194 E N 0.389 120.628 120.200 0.066 0.000 2.293 194 E HA 0.277 4.627 4.350 -0.000 0.000 0.270 194 E C -1.372 175.244 176.600 0.026 0.000 0.879 194 E CA -0.624 55.769 56.400 -0.013 0.000 0.756 194 E CB 2.071 31.805 29.700 0.056 0.000 1.208 194 E HN 0.475 nan 8.360 nan 0.000 0.428 195 H N 1.384 120.288 119.070 -0.277 0.000 2.759 195 H HA 0.367 4.923 4.556 -0.001 0.000 0.354 195 H C -1.855 173.257 175.328 -0.361 0.000 1.074 195 H CA -0.618 55.330 56.048 -0.167 0.000 1.226 195 H CB 0.622 30.364 29.762 -0.033 0.000 1.648 195 H HN 0.477 nan 8.280 nan 0.000 0.529 196 Y N 5.173 125.237 120.300 -0.392 0.000 2.749 196 Y HA 0.310 4.860 4.550 -0.000 0.000 0.343 196 Y C -2.147 173.507 175.900 -0.409 0.000 1.015 196 Y CA -2.220 55.709 58.100 -0.286 0.000 1.270 196 Y CB 0.699 39.082 38.460 -0.130 0.000 1.097 196 Y HN 0.596 nan 8.280 nan 0.000 0.571 197 P HA -0.001 nan 4.420 nan 0.000 0.267 197 P C 0.335 177.595 177.300 -0.067 0.000 1.201 197 P CA 0.163 63.131 63.100 -0.220 0.000 0.775 197 P CB 0.909 32.556 31.700 -0.088 0.000 0.854 198 T N 0.294 114.827 114.554 -0.035 0.000 2.948 198 T HA 0.626 4.975 4.350 -0.000 0.000 0.285 198 T C 0.168 174.866 174.700 -0.003 0.000 1.019 198 T CA 0.576 62.669 62.100 -0.011 0.000 1.013 198 T CB 0.321 69.187 68.868 -0.004 0.000 1.117 198 T HN 0.779 nan 8.240 nan 0.000 0.533 199 G N 2.044 110.844 108.800 0.000 0.000 2.782 199 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.228 199 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.228 199 G C -0.472 174.431 174.900 0.004 0.000 1.372 199 G CA -0.424 44.677 45.100 0.002 0.000 0.862 199 G HN 0.843 nan 8.290 nan 0.000 0.547 200 R N 0.802 121.305 120.500 0.005 0.000 2.401 200 R HA 0.287 4.627 4.340 -0.000 0.000 0.299 200 R C -0.498 175.808 176.300 0.009 0.000 1.064 200 R CA 0.330 56.435 56.100 0.007 0.000 1.000 200 R CB 0.258 30.562 30.300 0.007 0.000 0.973 200 R HN 0.552 nan 8.270 nan 0.000 0.438 201 Q N 4.579 124.388 119.800 0.015 0.000 2.323 201 Q HA 0.335 4.675 4.340 -0.000 0.000 0.271 201 Q C -0.254 175.764 176.000 0.030 0.000 1.048 201 Q CA -0.816 55.001 55.803 0.022 0.000 0.792 201 Q CB 2.459 31.215 28.738 0.031 0.000 1.280 201 Q HN 0.566 nan 8.270 nan 0.000 0.441 202 L N 1.117 122.360 121.223 0.033 0.000 2.464 202 L HA 0.272 4.612 4.340 -0.000 0.000 0.264 202 L C 1.376 178.280 176.870 0.057 0.000 1.199 202 L CA 0.303 55.167 54.840 0.040 0.000 0.818 202 L CB 0.555 42.638 42.059 0.039 0.000 1.102 202 L HN 0.837 nan 8.230 nan 0.000 0.473 203 T N -2.738 111.849 114.554 0.055 0.000 3.004 203 T HA 0.333 4.683 4.350 -0.000 0.000 0.266 203 T C 0.264 175.002 174.700 0.063 0.000 0.986 203 T CA -0.228 61.906 62.100 0.057 0.000 0.902 203 T CB 0.383 69.275 68.868 0.040 0.000 1.118 203 T HN 0.113 nan 8.240 nan 0.000 0.522 204 I N 2.527 123.141 120.570 0.074 0.000 2.354 204 I HA 0.435 4.604 4.170 -0.000 0.000 0.292 204 I C -0.778 175.444 176.117 0.174 0.000 0.989 204 I CA -1.802 59.553 61.300 0.093 0.000 1.188 204 I CB 0.990 39.025 38.000 0.058 0.000 1.342 204 I HN 0.136 nan 8.210 nan 0.000 0.457 205 F N 7.158 127.104 119.950 -0.008 0.000 2.423 205 F HA 0.311 4.838 4.527 -0.000 0.000 0.356 205 F C 0.518 176.301 175.800 -0.027 0.000 1.170 205 F CA -0.889 57.109 58.000 -0.003 0.000 1.163 205 F CB -0.299 38.704 39.000 0.006 0.000 1.318 205 F HN 0.415 nan 8.300 nan 0.000 0.569 206 N N 3.668 122.473 118.700 0.176 0.000 2.514 206 N HA 0.054 4.794 4.740 -0.000 0.000 0.277 206 N C 0.163 175.586 175.510 -0.146 0.000 1.126 206 N CA 0.361 53.405 53.050 -0.010 0.000 0.978 206 N CB 0.805 39.313 38.487 0.035 0.000 1.106 206 N HN 0.579 nan 8.380 nan 0.000 0.461 207 T N 0.915 115.344 114.554 -0.208 0.000 3.549 207 T HA -0.229 4.120 4.350 -0.000 0.000 0.398 207 T C 0.070 174.573 174.700 -0.327 0.000 0.766 207 T CA 0.606 62.564 62.100 -0.237 0.000 2.007 207 T CB -1.487 67.308 68.868 -0.121 0.000 1.727 207 T HN 0.562 nan 8.240 nan 0.000 0.693 208 Q N -0.103 119.345 119.800 -0.587 0.000 2.274 208 Q HA 0.439 4.779 4.340 -0.000 0.000 0.280 208 Q C 1.256 176.964 176.000 -0.487 0.000 1.047 208 Q CA 0.391 55.776 55.803 -0.697 0.000 0.907 208 Q CB 0.799 28.896 28.738 -1.068 0.000 1.171 208 Q HN 0.657 nan 8.270 nan 0.000 0.381 209 A N 3.420 126.221 122.820 -0.030 0.000 2.026 209 A HA 0.049 4.369 4.320 -0.000 0.000 0.201 209 A C 0.186 178.020 177.584 0.417 0.000 1.318 209 A CA 0.400 52.540 52.037 0.172 0.000 0.857 209 A CB 0.550 19.592 19.000 0.069 0.000 0.939 209 A HN 0.765 nan 8.150 nan 0.000 0.476 210 Q N -0.937 119.104 119.800 0.401 0.000 2.418 210 Q HA 0.720 5.060 4.340 -0.000 0.000 0.282 210 Q C -1.734 174.394 176.000 0.213 0.000 1.044 210 Q CA -0.708 55.235 55.803 0.233 0.000 0.813 210 Q CB 1.427 30.215 28.738 0.083 0.000 1.428 210 Q HN 0.200 nan 8.270 nan 0.000 0.402 211 I N 1.606 122.206 120.570 0.052 0.000 2.382 211 I HA 0.648 4.818 4.170 -0.000 0.000 0.286 211 I C -0.661 175.442 176.117 -0.023 0.000 1.002 211 I CA -0.918 60.373 61.300 -0.014 0.000 1.135 211 I CB 1.741 39.673 38.000 -0.113 0.000 1.288 211 I HN 0.781 nan 8.210 nan 0.000 0.448 212 A N 8.117 130.920 122.820 -0.029 0.000 2.276 212 A HA 0.825 5.144 4.320 -0.000 0.000 0.316 212 A C -0.550 176.995 177.584 -0.065 0.000 1.229 212 A CA -0.387 51.630 52.037 -0.033 0.000 0.851 212 A CB 0.441 19.426 19.000 -0.024 0.000 1.165 212 A HN 0.702 nan 8.150 nan 0.000 0.513 213 I N 2.177 122.716 120.570 -0.051 0.000 2.406 213 I HA 0.600 4.770 4.170 -0.000 0.000 0.290 213 I C 1.060 177.113 176.117 -0.106 0.000 0.999 213 I CA 0.304 61.543 61.300 -0.101 0.000 1.124 213 I CB 1.920 39.889 38.000 -0.051 0.000 1.289 213 I HN 0.969 nan 8.210 nan 0.000 0.441 214 G N 3.552 112.159 108.800 -0.322 0.000 2.284 214 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.201 214 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.201 214 G C 1.004 175.839 174.900 -0.108 0.000 0.998 214 G CA -0.184 44.677 45.100 -0.398 0.000 0.651 214 G HN 1.429 nan 8.290 nan 0.000 0.489 215 G N 0.246 109.002 108.800 -0.073 0.000 2.184 215 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.264 215 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.264 215 G C 1.075 175.973 174.900 -0.003 0.000 0.975 215 G CA 1.639 46.716 45.100 -0.038 0.000 0.642 215 G HN 1.142 nan 8.290 nan 0.000 0.536 216 K N 0.861 121.278 120.400 0.028 0.000 2.148 216 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 216 K C 2.317 178.926 176.600 0.014 0.000 1.050 216 K CA 1.628 57.937 56.287 0.037 0.000 0.942 216 K CB -0.202 32.340 32.500 0.071 0.000 0.724 216 K HN 0.526 nan 8.250 nan 0.000 0.446 217 D N 0.351 120.755 120.400 0.006 0.000 2.263 217 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 217 D C 0.872 177.157 176.300 -0.025 0.000 0.971 217 D CA 0.994 54.989 54.000 -0.008 0.000 0.867 217 D CB 0.057 40.851 40.800 -0.010 0.000 0.929 217 D HN 0.028 nan 8.370 nan 0.000 0.492 218 K N -0.386 119.994 120.400 -0.034 0.000 2.399 218 K HA 0.263 4.582 4.320 -0.000 0.000 0.204 218 K C 1.152 177.728 176.600 -0.040 0.000 1.023 218 K CA 0.344 56.599 56.287 -0.053 0.000 1.127 218 K CB 0.713 33.161 32.500 -0.087 0.000 0.856 218 K HN 0.299 nan 8.250 nan 0.000 0.514 219 G N 2.154 110.942 108.800 -0.021 0.000 2.153 219 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.252 219 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.252 219 G C 0.063 174.959 174.900 -0.006 0.000 0.994 219 G CA 0.053 45.146 45.100 -0.011 0.000 0.698 219 G HN 0.332 nan 8.290 nan 0.000 0.521 220 R N -0.067 120.430 120.500 -0.004 0.000 2.629 220 R HA 0.389 4.729 4.340 -0.000 0.000 0.277 220 R C 0.413 176.727 176.300 0.022 0.000 1.637 220 R CA -0.710 55.394 56.100 0.007 0.000 1.663 220 R CB 0.430 30.733 30.300 0.004 0.000 1.228 220 R HN 0.437 nan 8.270 nan 0.000 0.632 221 L N -0.865 120.375 121.223 0.029 0.000 2.416 221 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 221 L C -0.186 176.724 176.870 0.067 0.000 1.161 221 L CA -0.024 54.846 54.840 0.051 0.000 0.845 221 L CB 0.097 42.189 42.059 0.056 0.000 1.119 221 L HN 0.147 nan 8.230 nan 0.000 0.464 222 F N 3.053 122.943 119.950 -0.099 0.000 2.396 222 F HA 0.443 4.970 4.527 -0.001 0.000 0.343 222 F C 0.143 175.925 175.800 -0.030 0.000 1.104 222 F CA -0.024 57.898 58.000 -0.128 0.000 1.161 222 F CB 0.887 39.705 39.000 -0.302 0.000 1.146 222 F HN 0.804 nan 8.300 nan 0.000 0.522 223 Q N 5.037 124.361 119.800 -0.793 0.000 2.330 223 Q HA 0.630 4.969 4.340 -0.000 0.000 0.269 223 Q C -0.495 174.959 176.000 -0.911 0.000 1.022 223 Q CA -0.250 55.219 55.803 -0.556 0.000 0.796 223 Q CB 1.754 30.355 28.738 -0.228 0.000 1.271 223 Q HN 1.117 nan 8.270 nan 0.000 0.450 224 G N 2.371 110.914 108.800 -0.429 0.000 2.302 224 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.264 224 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.264 224 G C -1.857 173.258 174.900 0.359 0.000 1.335 224 G CA -0.761 44.268 45.100 -0.118 0.000 0.982 224 G HN 0.586 nan 8.290 nan 0.000 0.473 225 Q N -0.020 120.071 119.800 0.484 0.000 2.293 225 Q HA 0.727 5.067 4.340 -0.000 0.000 0.261 225 Q C -1.062 175.303 176.000 0.609 0.000 0.960 225 Q CA -0.694 55.413 55.803 0.508 0.000 0.882 225 Q CB 1.257 30.193 28.738 0.331 0.000 1.275 225 Q HN 0.525 nan 8.270 nan 0.000 0.445 226 L N 2.173 123.727 121.223 0.551 0.000 2.365 226 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 226 L C -0.655 176.428 176.870 0.355 0.000 1.000 226 L CA -0.664 54.402 54.840 0.378 0.000 0.819 226 L CB 2.263 44.466 42.059 0.240 0.000 1.284 226 L HN 0.593 nan 8.230 nan 0.000 0.418 227 S N 0.814 116.697 115.700 0.304 0.000 2.546 227 S HA 0.634 5.103 4.470 -0.000 0.000 0.272 227 S C 0.276 175.013 174.600 0.229 0.000 1.140 227 S CA 0.268 58.627 58.200 0.266 0.000 0.920 227 S CB 1.711 65.072 63.200 0.269 0.000 1.083 227 S HN 1.032 nan 8.310 nan 0.000 0.476 228 G N 2.596 111.510 108.800 0.189 0.000 2.305 228 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.287 228 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.287 228 G C -0.039 174.968 174.900 0.179 0.000 1.036 228 G CA 0.433 45.632 45.100 0.166 0.000 0.887 228 G HN 1.161 nan 8.290 nan 0.000 0.505 229 L N 0.384 121.706 121.223 0.165 0.000 2.559 229 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 229 L C 0.058 177.042 176.870 0.189 0.000 1.205 229 L CA -0.398 54.532 54.840 0.150 0.000 0.907 229 L CB 0.087 42.198 42.059 0.086 0.000 1.153 229 L HN 0.310 nan 8.230 nan 0.000 0.490 230 Y N 5.972 126.325 120.300 0.089 0.000 2.338 230 Y HA 0.451 5.001 4.550 -0.001 0.000 0.333 230 Y C -1.728 174.275 175.900 0.171 0.000 0.968 230 Y CA -0.876 57.279 58.100 0.092 0.000 1.123 230 Y CB 1.150 39.650 38.460 0.067 0.000 1.165 230 Y HN 0.618 nan 8.280 nan 0.000 0.452 231 Y N 6.528 126.596 120.300 -0.387 0.000 2.322 231 Y HA 0.320 4.870 4.550 -0.001 0.000 0.324 231 Y C -0.510 175.177 175.900 -0.354 0.000 1.027 231 Y CA -1.367 56.602 58.100 -0.218 0.000 1.179 231 Y CB 0.746 39.179 38.460 -0.045 0.000 1.136 231 Y HN 0.815 nan 8.280 nan 0.000 0.449 232 D N 4.636 124.557 120.400 -0.799 0.000 2.686 232 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 232 D C 1.256 177.283 176.300 -0.455 0.000 1.160 232 D CA 2.155 55.808 54.000 -0.578 0.000 0.645 232 D CB -1.126 39.283 40.800 -0.653 0.000 1.039 232 D HN 1.292 nan 8.370 nan 0.000 0.423 233 G N -1.644 106.684 108.800 -0.786 0.000 2.217 233 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.246 233 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.246 233 G C 0.323 174.986 174.900 -0.395 0.000 0.990 233 G CA 0.198 45.039 45.100 -0.432 0.000 0.627 233 G HN 0.493 nan 8.290 nan 0.000 0.522 234 L N 1.100 122.052 121.223 -0.451 0.000 2.281 234 L HA 0.404 4.744 4.340 -0.000 0.000 0.285 234 L C 0.495 177.199 176.870 -0.277 0.000 1.074 234 L CA -0.397 54.258 54.840 -0.308 0.000 0.817 234 L CB 1.156 43.029 42.059 -0.310 0.000 1.168 234 L HN 0.022 nan 8.230 nan 0.000 0.434 235 K N 3.262 123.573 120.400 -0.150 0.000 2.184 235 K HA 0.165 4.484 4.320 -0.000 0.000 0.259 235 K C 0.840 177.394 176.600 -0.078 0.000 1.119 235 K CA -0.312 55.952 56.287 -0.038 0.000 0.991 235 K CB 1.146 33.672 32.500 0.043 0.000 1.522 235 K HN 0.464 nan 8.250 nan 0.000 0.405 236 V N 2.413 122.261 119.914 -0.110 0.000 2.427 236 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 236 V C 2.006 178.057 176.094 -0.073 0.000 1.051 236 V CA 1.501 63.693 62.300 -0.180 0.000 1.048 236 V CB -0.445 31.252 31.823 -0.210 0.000 0.666 236 V HN 0.680 nan 8.190 nan 0.000 0.456 237 L N 0.136 121.372 121.223 0.022 0.000 2.093 237 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 237 L C 2.432 179.411 176.870 0.182 0.000 1.085 237 L CA 1.370 56.293 54.840 0.138 0.000 0.755 237 L CB -0.799 41.417 42.059 0.262 0.000 0.904 237 L HN 0.356 nan 8.230 nan 0.000 0.435 238 N N 0.227 118.988 118.700 0.101 0.000 2.120 238 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 238 N C 1.882 177.423 175.510 0.052 0.000 1.024 238 N CA 1.456 54.551 53.050 0.076 0.000 0.852 238 N CB -0.241 38.274 38.487 0.047 0.000 1.003 238 N HN 0.283 nan 8.380 nan 0.000 0.424 239 M N 0.036 119.639 119.600 0.004 0.000 2.117 239 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 239 M C 2.169 178.484 176.300 0.026 0.000 1.065 239 M CA 1.462 56.753 55.300 -0.015 0.000 1.114 239 M CB -0.248 32.289 32.600 -0.105 0.000 1.361 239 M HN 0.147 nan 8.290 nan 0.000 0.408 240 A N 0.560 123.402 122.820 0.037 0.000 1.877 240 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 240 A C 2.404 180.084 177.584 0.160 0.000 1.186 240 A CA 2.000 54.073 52.037 0.060 0.000 0.620 240 A CB -1.043 17.922 19.000 -0.059 0.000 0.822 240 A HN 0.496 nan 8.150 nan 0.000 0.443 241 A N -0.183 122.770 122.820 0.221 0.000 1.972 241 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 241 A C 1.722 179.354 177.584 0.080 0.000 1.169 241 A CA 1.550 53.684 52.037 0.161 0.000 0.635 241 A CB -0.461 18.600 19.000 0.102 0.000 0.810 241 A HN 0.650 nan 8.150 nan 0.000 0.446 242 E N 0.211 120.449 120.200 0.063 0.000 2.494 242 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 242 E C -0.458 176.164 176.600 0.037 0.000 1.074 242 E CA -0.072 56.351 56.400 0.039 0.000 0.867 242 E CB -0.080 29.637 29.700 0.029 0.000 0.924 242 E HN 0.540 nan 8.360 nan 0.000 0.502 243 N N 1.545 120.274 118.700 0.047 0.000 2.740 243 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 243 N C -0.550 174.979 175.510 0.032 0.000 1.062 243 N CA 0.644 53.717 53.050 0.038 0.000 0.704 243 N CB -2.113 36.392 38.487 0.030 0.000 0.968 243 N HN 0.384 nan 8.380 nan 0.000 0.547 244 N N 1.652 120.374 118.700 0.038 0.000 2.359 244 N HA -0.015 4.725 4.740 -0.000 0.000 0.261 244 N C -0.655 174.878 175.510 0.039 0.000 1.267 244 N CA -0.799 52.277 53.050 0.044 0.000 0.864 244 N CB 0.831 39.355 38.487 0.061 0.000 1.063 244 N HN 0.067 nan 8.380 nan 0.000 0.474 245 P HA -0.133 nan 4.420 nan 0.000 0.225 245 P C -0.260 177.032 177.300 -0.012 0.000 1.148 245 P CA 1.183 64.288 63.100 0.009 0.000 0.779 245 P CB 0.221 31.925 31.700 0.007 0.000 0.780 246 N N -0.374 118.317 118.700 -0.014 0.000 2.322 246 N HA 0.093 4.833 4.740 -0.000 0.000 0.194 246 N C 0.418 175.869 175.510 -0.099 0.000 1.126 246 N CA 0.240 53.222 53.050 -0.114 0.000 0.845 246 N CB 0.552 38.889 38.487 -0.250 0.000 0.976 246 N HN 0.227 nan 8.380 nan 0.000 0.475 247 I N 1.183 121.754 120.570 0.002 0.000 2.377 247 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 247 I C 0.132 176.239 176.117 -0.016 0.000 0.987 247 I CA -0.345 60.965 61.300 0.016 0.000 1.185 247 I CB 1.524 39.548 38.000 0.040 0.000 1.341 247 I HN -0.312 nan 8.210 nan 0.000 0.455 248 K N 6.514 126.897 120.400 -0.027 0.000 2.345 248 K HA 0.706 5.026 4.320 -0.000 0.000 0.255 248 K C -1.005 175.577 176.600 -0.029 0.000 0.934 248 K CA -0.505 55.766 56.287 -0.025 0.000 0.801 248 K CB 2.737 35.221 32.500 -0.027 0.000 1.137 248 K HN 0.443 nan 8.250 nan 0.000 0.424 249 I N 2.020 122.573 120.570 -0.027 0.000 2.509 249 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 249 I C -0.678 175.428 176.117 -0.018 0.000 1.020 249 I CA -0.929 60.348 61.300 -0.038 0.000 1.088 249 I CB 1.977 39.943 38.000 -0.057 0.000 1.267 249 I HN 0.552 nan 8.210 nan 0.000 0.430 250 N N 2.954 121.648 118.700 -0.010 0.000 2.396 250 N HA 0.720 5.459 4.740 -0.000 0.000 0.275 250 N C -0.330 175.187 175.510 0.013 0.000 1.218 250 N CA 0.775 53.827 53.050 0.003 0.000 0.812 250 N CB 2.357 40.849 38.487 0.009 0.000 1.592 250 N HN 0.948 nan 8.380 nan 0.000 0.480 251 G N 0.636 109.445 108.800 0.014 0.000 2.584 251 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.229 251 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.229 251 G C -0.539 174.368 174.900 0.011 0.000 1.320 251 G CA -0.014 45.100 45.100 0.024 0.000 0.891 251 G HN 0.883 nan 8.290 nan 0.000 0.573 252 S N 0.187 115.903 115.700 0.027 0.000 4.139 252 S HA 0.506 4.976 4.470 -0.000 0.000 0.215 252 S C 0.045 174.617 174.600 -0.047 0.000 1.390 252 S CA 0.211 58.417 58.200 0.010 0.000 0.885 252 S CB -0.992 62.230 63.200 0.037 0.000 1.560 252 S HN 1.311 nan 8.310 nan 0.000 0.449 253 V N 4.144 123.989 119.914 -0.115 0.000 2.656 253 V HA 0.644 4.764 4.120 -0.000 0.000 0.307 253 V C -0.046 175.991 176.094 -0.095 0.000 1.051 253 V CA -1.012 61.116 62.300 -0.285 0.000 0.893 253 V CB 1.864 33.428 31.823 -0.432 0.000 0.999 253 V HN 0.585 nan 8.190 nan 0.000 0.426 254 R N 3.123 123.596 120.500 -0.045 0.000 2.564 254 R HA 0.610 4.949 4.340 -0.000 0.000 0.284 254 R C -1.488 174.765 176.300 -0.078 0.000 1.031 254 R CA -0.847 55.254 56.100 0.002 0.000 0.904 254 R CB 1.803 32.083 30.300 -0.033 0.000 1.199 254 R HN 0.674 nan 8.270 nan 0.000 0.443 255 L N 5.731 126.806 121.223 -0.248 0.000 2.455 255 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 255 L C -0.505 176.165 176.870 -0.335 0.000 1.174 255 L CA 0.391 54.821 54.840 -0.685 0.000 0.869 255 L CB 1.107 42.839 42.059 -0.545 0.000 1.130 255 L HN 0.491 nan 8.230 nan 0.000 0.474 256 V N 0.000 119.725 119.914 -0.314 0.000 2.409 256 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 256 V CA 0.000 62.202 62.300 -0.164 0.000 1.235 256 V CB 0.000 31.766 31.823 -0.096 0.000 1.184 256 V HN 0.000 nan 8.190 nan 0.000 0.556