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_B 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 -0.001 0.000 0.244 79 G C 0.000 174.892 174.900 -0.013 0.000 0.946 79 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 80 P HA -0.002 nan 4.420 nan 0.000 0.217 80 P C 1.835 179.117 177.300 -0.030 0.000 1.148 80 P CA 1.840 64.917 63.100 -0.039 0.000 0.828 80 P CB 0.134 31.813 31.700 -0.035 0.000 0.783 81 G N -0.778 108.012 108.800 -0.016 0.000 2.813 81 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.209 81 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.209 81 G C 0.416 175.315 174.900 -0.002 0.000 1.150 81 G CA 0.204 45.296 45.100 -0.012 0.000 0.785 81 G HN 0.447 nan 8.290 nan 0.000 0.535 82 S N 0.631 116.337 115.700 0.010 0.000 2.537 82 S HA 0.520 4.990 4.470 -0.001 0.000 0.286 82 S C 0.595 175.215 174.600 0.035 0.000 1.299 82 S CA -0.104 58.117 58.200 0.035 0.000 1.067 82 S CB 1.201 64.433 63.200 0.054 0.000 0.864 82 S HN 0.701 nan 8.310 nan 0.000 0.494 83 A N 4.265 127.117 122.820 0.054 0.000 2.511 83 A HA 0.491 4.810 4.320 -0.001 0.000 0.242 83 A C 0.595 178.223 177.584 0.074 0.000 1.069 83 A CA -0.155 51.905 52.037 0.039 0.000 0.763 83 A CB -0.267 18.795 19.000 0.104 0.000 1.001 83 A HN 0.921 nan 8.150 nan 0.000 0.498 84 T N 2.074 116.608 114.554 -0.033 0.000 2.861 84 T HA 0.576 4.926 4.350 -0.001 0.000 0.287 84 T C -1.273 173.365 174.700 -0.103 0.000 1.003 84 T CA -0.008 62.117 62.100 0.041 0.000 0.977 84 T CB 0.752 69.633 68.868 0.022 0.000 0.996 84 T HN 0.437 nan 8.240 nan 0.000 0.448 85 Y N 1.724 122.106 120.300 0.137 0.000 2.446 85 Y HA 0.584 5.133 4.550 -0.001 0.000 0.345 85 Y C -0.136 175.868 175.900 0.173 0.000 0.984 85 Y CA -1.451 56.700 58.100 0.085 0.000 1.058 85 Y CB 1.318 39.792 38.460 0.023 0.000 1.220 85 Y HN 0.394 nan 8.280 nan 0.000 0.455 86 I N 3.731 124.416 120.570 0.191 0.000 2.336 86 I HA 0.228 4.398 4.170 -0.001 0.000 0.292 86 I C -0.882 175.293 176.117 0.097 0.000 0.991 86 I CA -1.000 60.427 61.300 0.211 0.000 1.227 86 I CB 0.363 38.428 38.000 0.108 0.000 1.366 86 I HN 0.424 nan 8.210 nan 0.000 0.466 87 F N 3.833 123.905 119.950 0.204 0.000 2.404 87 F HA 0.572 5.099 4.527 -0.001 0.000 0.354 87 F C 1.130 176.965 175.800 0.060 0.000 1.122 87 F CA -0.355 57.742 58.000 0.161 0.000 1.080 87 F CB 1.490 40.655 39.000 0.276 0.000 1.131 87 F HN 0.527 nan 8.300 nan 0.000 0.471 88 G N 2.514 111.403 108.800 0.148 0.000 2.588 88 G HA2 0.131 4.091 3.960 -0.001 0.000 0.281 88 G HA3 0.131 4.091 3.960 -0.001 0.000 0.281 88 G C 0.897 175.838 174.900 0.068 0.000 1.236 88 G CA -0.503 44.644 45.100 0.080 0.000 0.969 88 G HN 0.702 nan 8.290 nan 0.000 0.504 89 K N -0.747 119.674 120.400 0.035 0.000 2.044 89 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 89 K C 2.601 179.219 176.600 0.030 0.000 1.049 89 K CA 2.082 58.382 56.287 0.021 0.000 0.927 89 K CB -0.242 32.266 32.500 0.013 0.000 0.713 89 K HN 0.481 nan 8.250 nan 0.000 0.443 90 S N -0.586 115.136 115.700 0.037 0.000 2.561 90 S HA 0.138 4.607 4.470 -0.001 0.000 0.225 90 S C 0.722 175.358 174.600 0.060 0.000 0.977 90 S CA 0.209 58.431 58.200 0.038 0.000 0.926 90 S CB -0.271 62.946 63.200 0.029 0.000 0.769 90 S HN 0.607 nan 8.310 nan 0.000 0.533 91 G N -0.780 108.076 108.800 0.093 0.000 2.787 91 G HA2 0.370 4.330 3.960 -0.001 0.000 0.685 91 G HA3 0.370 4.330 3.960 -0.001 0.000 0.685 91 G C -0.132 174.871 174.900 0.172 0.000 1.437 91 G CA -0.550 44.644 45.100 0.158 0.000 0.872 91 G HN 1.432 nan 8.290 nan 0.000 0.566 92 G N -1.489 107.487 108.800 0.294 0.000 2.663 92 G HA2 0.865 4.825 3.960 -0.001 0.000 0.299 92 G HA3 0.865 4.825 3.960 -0.001 0.000 0.299 92 G C -1.769 173.320 174.900 0.316 0.000 1.372 92 G CA -0.003 45.227 45.100 0.216 0.000 0.781 92 G HN 1.841 nan 8.290 nan 0.000 0.491 93 L N -0.207 121.133 121.223 0.196 0.000 2.493 93 L HA 0.708 5.048 4.340 -0.001 0.000 0.265 93 L C -1.206 175.719 176.870 0.093 0.000 0.954 93 L CA -0.549 54.401 54.840 0.184 0.000 0.844 93 L CB 1.930 44.040 42.059 0.086 0.000 1.302 93 L HN 0.486 nan 8.230 nan 0.000 0.405 94 I N 5.389 126.024 120.570 0.107 0.000 2.339 94 I HA 0.417 4.586 4.170 -0.001 0.000 0.290 94 I C -1.094 175.019 176.117 -0.008 0.000 0.994 94 I CA -0.671 60.619 61.300 -0.016 0.000 1.191 94 I CB 1.713 39.656 38.000 -0.096 0.000 1.343 94 I HN 0.399 nan 8.210 nan 0.000 0.458 95 L N 8.288 129.498 121.223 -0.021 0.000 2.325 95 L HA 0.433 4.772 4.340 -0.001 0.000 0.281 95 L C -1.341 175.516 176.870 -0.021 0.000 1.004 95 L CA -0.429 54.400 54.840 -0.020 0.000 0.823 95 L CB 1.189 43.232 42.059 -0.027 0.000 1.236 95 L HN 0.418 nan 8.230 nan 0.000 0.415 96 Y N 3.704 123.905 120.300 -0.164 0.000 2.335 96 Y HA 0.618 5.168 4.550 -0.001 0.000 0.339 96 Y C -0.508 175.245 175.900 -0.244 0.000 0.987 96 Y CA -0.264 57.691 58.100 -0.242 0.000 1.140 96 Y CB 1.328 39.569 38.460 -0.364 0.000 1.173 96 Y HN 0.657 nan 8.280 nan 0.000 0.486 97 T N 6.762 120.844 114.554 -0.787 0.000 2.791 97 T HA 0.140 4.489 4.350 -0.001 0.000 0.288 97 T C -0.632 173.648 174.700 -0.699 0.000 0.999 97 T CA -0.543 61.258 62.100 -0.499 0.000 0.952 97 T CB 0.286 69.014 68.868 -0.234 0.000 0.938 97 T HN 0.546 nan 8.240 nan 0.000 0.444 98 W N 4.015 125.073 121.300 -0.402 0.000 2.257 98 W HA 0.127 4.786 4.660 -0.001 0.000 0.337 98 W C -2.215 174.209 176.519 -0.159 0.000 1.321 98 W CA -1.730 55.493 57.345 -0.203 0.000 1.267 98 W CB -0.224 29.235 29.460 -0.001 0.000 1.187 98 W HN 0.414 nan 8.180 nan 0.000 0.565 99 P HA -0.044 nan 4.420 nan 0.000 0.265 99 P C 0.555 177.912 177.300 0.094 0.000 1.187 99 P CA 0.621 63.760 63.100 0.065 0.000 0.766 99 P CB 0.517 32.257 31.700 0.067 0.000 0.820 100 A N 3.566 126.415 122.820 0.048 0.000 1.917 100 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 100 A C 2.017 179.612 177.584 0.019 0.000 1.182 100 A CA 2.259 54.316 52.037 0.033 0.000 0.633 100 A CB -1.307 17.702 19.000 0.015 0.000 0.819 100 A HN 0.563 nan 8.150 nan 0.000 0.448 101 N N -0.384 118.329 118.700 0.021 0.000 2.494 101 N HA -0.050 4.690 4.740 -0.001 0.000 0.182 101 N C 0.325 175.837 175.510 0.004 0.000 1.076 101 N CA 0.960 54.014 53.050 0.007 0.000 0.908 101 N CB -0.097 38.396 38.487 0.010 0.000 0.967 101 N HN 0.374 nan 8.380 nan 0.000 0.449 102 D N -0.482 119.943 120.400 0.042 0.000 2.339 102 D HA 0.060 4.699 4.640 -0.001 0.000 0.217 102 D C -0.065 176.171 176.300 -0.106 0.000 1.050 102 D CA 0.079 54.113 54.000 0.056 0.000 0.856 102 D CB 0.058 40.985 40.800 0.212 0.000 0.922 102 D HN 0.167 nan 8.370 nan 0.000 0.518 103 R N 2.351 122.749 120.500 -0.170 0.000 2.513 103 R HA 0.053 4.393 4.340 -0.001 0.000 0.333 103 R C -2.136 173.865 176.300 -0.499 0.000 0.925 103 R CA -0.462 55.374 56.100 -0.441 0.000 1.072 103 R CB 0.038 30.200 30.300 -0.230 0.000 0.914 103 R HN 0.110 nan 8.270 nan 0.000 0.408 104 P HA 0.173 nan 4.420 nan 0.000 0.284 104 P C -0.950 176.101 177.300 -0.415 0.000 1.258 104 P CA -0.566 62.239 63.100 -0.492 0.000 0.824 104 P CB 1.649 33.049 31.700 -0.500 0.000 1.038 105 S N 0.407 115.956 115.700 -0.252 0.000 2.519 105 S HA 0.615 5.084 4.470 -0.001 0.000 0.309 105 S C -0.204 174.328 174.600 -0.114 0.000 1.100 105 S CA -0.433 57.662 58.200 -0.175 0.000 1.059 105 S CB 1.085 64.221 63.200 -0.107 0.000 1.008 105 S HN 0.650 nan 8.310 nan 0.000 0.478 106 T N -0.136 114.377 114.554 -0.067 0.000 2.907 106 T HA 0.573 4.923 4.350 -0.001 0.000 0.292 106 T C 0.489 175.205 174.700 0.027 0.000 1.043 106 T CA -0.938 61.146 62.100 -0.028 0.000 1.003 106 T CB 2.021 70.864 68.868 -0.041 0.000 1.084 106 T HN 0.347 nan 8.240 nan 0.000 0.483 107 R N 1.159 121.663 120.500 0.007 0.000 2.173 107 R HA 0.254 4.593 4.340 -0.001 0.000 0.208 107 R C 0.598 176.899 176.300 0.001 0.000 1.035 107 R CA 0.802 56.909 56.100 0.011 0.000 1.004 107 R CB 0.068 30.367 30.300 -0.001 0.000 0.917 107 R HN 0.875 nan 8.270 nan 0.000 0.462 108 S N -0.775 114.918 115.700 -0.012 0.000 2.546 108 S HA 0.537 5.006 4.470 -0.001 0.000 0.274 108 S C -1.525 173.056 174.600 -0.032 0.000 1.121 108 S CA -1.138 57.041 58.200 -0.036 0.000 0.887 108 S CB 2.554 65.725 63.200 -0.048 0.000 1.094 108 S HN 0.035 nan 8.310 nan 0.000 0.474 109 D N 0.540 120.919 120.400 -0.034 0.000 2.601 109 D HA 0.499 5.139 4.640 -0.001 0.000 0.230 109 D C -0.890 175.410 176.300 -0.001 0.000 1.106 109 D CA -0.562 53.431 54.000 -0.012 0.000 0.873 109 D CB 2.376 43.278 40.800 0.171 0.000 1.515 109 D HN 0.589 nan 8.370 nan 0.000 0.468 110 R N 1.069 121.586 120.500 0.028 0.000 2.532 110 R HA 0.559 4.899 4.340 -0.001 0.000 0.297 110 R C -1.849 174.636 176.300 0.308 0.000 0.984 110 R CA -0.741 55.443 56.100 0.139 0.000 0.884 110 R CB 1.216 31.600 30.300 0.141 0.000 1.182 110 R HN 0.331 nan 8.270 nan 0.000 0.442 111 L N 3.428 124.896 121.223 0.407 0.000 2.410 111 L HA 0.899 5.239 4.340 -0.001 0.000 0.270 111 L C -1.746 175.320 176.870 0.327 0.000 0.983 111 L CA -0.178 54.938 54.840 0.460 0.000 0.822 111 L CB 2.164 44.517 42.059 0.489 0.000 1.285 111 L HN 0.794 nan 8.230 nan 0.000 0.409 112 A N 3.904 126.900 122.820 0.294 0.000 2.574 112 A HA 0.867 5.187 4.320 -0.001 0.000 0.297 112 A C -1.915 175.774 177.584 0.175 0.000 1.062 112 A CA -0.426 51.725 52.037 0.190 0.000 0.686 112 A CB 1.944 21.018 19.000 0.123 0.000 1.285 112 A HN 1.098 nan 8.150 nan 0.000 0.403 113 V N 0.642 120.640 119.914 0.139 0.000 3.077 113 V HA 0.771 4.891 4.120 -0.001 0.000 0.299 113 V C 0.174 176.377 176.094 0.181 0.000 1.276 113 V CA 0.336 62.724 62.300 0.147 0.000 0.993 113 V CB 2.270 34.142 31.823 0.082 0.000 1.076 113 V HN 1.795 nan 8.190 nan 0.000 0.434 114 G N 4.099 113.014 108.800 0.193 0.000 2.377 114 G HA2 0.744 4.703 3.960 -0.001 0.000 0.299 114 G HA3 0.744 4.703 3.960 -0.001 0.000 0.299 114 G C -1.142 173.915 174.900 0.261 0.000 1.150 114 G CA -0.285 44.873 45.100 0.097 0.000 0.847 114 G HN 1.315 nan 8.290 nan 0.000 0.501 115 F N -0.690 119.227 119.950 -0.055 0.000 2.668 115 F HA 0.812 5.338 4.527 -0.001 0.000 0.309 115 F C -0.609 175.303 175.800 0.186 0.000 1.117 115 F CA -1.337 56.745 58.000 0.137 0.000 0.951 115 F CB 1.685 40.732 39.000 0.078 0.000 1.323 115 F HN 0.386 nan 8.300 nan 0.000 0.451 116 S N 1.043 116.996 115.700 0.421 0.000 2.614 116 S HA 0.763 5.233 4.470 -0.001 0.000 0.288 116 S C -1.023 173.796 174.600 0.365 0.000 1.137 116 S CA -0.620 57.747 58.200 0.279 0.000 0.992 116 S CB 1.872 65.196 63.200 0.205 0.000 1.026 116 S HN 0.994 nan 8.310 nan 0.000 0.486 117 T N 0.362 115.103 114.554 0.311 0.000 2.830 117 T HA 0.526 4.876 4.350 -0.001 0.000 0.322 117 T C 0.048 174.826 174.700 0.130 0.000 1.501 117 T CA -0.221 61.977 62.100 0.164 0.000 1.036 117 T CB 1.372 70.341 68.868 0.168 0.000 1.379 117 T HN 0.619 nan 8.240 nan 0.000 0.493 118 T N -0.345 114.233 114.554 0.039 0.000 3.084 118 T HA 0.343 4.692 4.350 -0.001 0.000 0.270 118 T C 0.829 175.541 174.700 0.020 0.000 1.008 118 T CA 0.341 62.468 62.100 0.046 0.000 0.900 118 T CB -0.563 68.324 68.868 0.031 0.000 1.084 118 T HN 0.831 nan 8.240 nan 0.000 0.538 119 V N 0.669 120.574 119.914 -0.015 0.000 2.655 119 V HA 0.386 4.506 4.120 -0.001 0.000 0.300 119 V C 1.554 177.657 176.094 0.015 0.000 1.044 119 V CA -0.500 61.787 62.300 -0.023 0.000 1.095 119 V CB 1.153 32.935 31.823 -0.069 0.000 0.952 119 V HN 0.355 nan 8.190 nan 0.000 0.485 120 K N 2.105 122.512 120.400 0.012 0.000 2.103 120 K HA -0.032 4.288 4.320 -0.001 0.000 0.204 120 K C 0.628 177.238 176.600 0.016 0.000 1.052 120 K CA 1.446 57.743 56.287 0.017 0.000 0.945 120 K CB 0.202 32.710 32.500 0.013 0.000 0.722 120 K HN 1.000 nan 8.250 nan 0.000 0.443 121 D N -1.003 119.407 120.400 0.016 0.000 2.934 121 D HA 0.400 5.040 4.640 -0.001 0.000 0.230 121 D C -1.410 174.912 176.300 0.038 0.000 1.204 121 D CA -0.263 53.752 54.000 0.026 0.000 0.873 121 D CB 2.168 42.983 40.800 0.025 0.000 1.645 121 D HN 0.294 nan 8.370 nan 0.000 0.502 122 G N 2.135 110.972 108.800 0.062 0.000 2.473 122 G HA2 0.342 4.301 3.960 -0.001 0.000 0.298 122 G HA3 0.342 4.301 3.960 -0.001 0.000 0.298 122 G C -1.332 173.623 174.900 0.092 0.000 1.575 122 G CA -0.724 44.427 45.100 0.085 0.000 0.846 122 G HN 0.441 nan 8.290 nan 0.000 0.585 123 I N 1.672 122.274 120.570 0.053 0.000 2.342 123 I HA 0.238 4.408 4.170 -0.001 0.000 0.291 123 I C 0.855 176.914 176.117 -0.096 0.000 1.010 123 I CA -0.612 60.685 61.300 -0.004 0.000 1.308 123 I CB 1.528 39.498 38.000 -0.049 0.000 1.400 123 I HN 0.383 nan 8.210 nan 0.000 0.488 124 L N 7.172 128.266 121.223 -0.214 0.000 2.130 124 L HA 0.182 4.522 4.340 -0.001 0.000 0.200 124 L C 0.200 176.848 176.870 -0.370 0.000 1.075 124 L CA 1.001 55.555 54.840 -0.477 0.000 0.768 124 L CB -0.017 41.677 42.059 -0.608 0.000 0.933 124 L HN 0.329 nan 8.230 nan 0.000 0.451 125 V N -0.682 119.084 119.914 -0.246 0.000 2.733 125 V HA 0.492 4.611 4.120 -0.001 0.000 0.306 125 V C -0.710 175.303 176.094 -0.136 0.000 1.084 125 V CA -0.818 61.367 62.300 -0.191 0.000 0.905 125 V CB 2.404 34.113 31.823 -0.191 0.000 1.010 125 V HN 0.178 nan 8.190 nan 0.000 0.424 126 R N 3.459 123.897 120.500 -0.102 0.000 2.514 126 R HA 0.725 5.065 4.340 -0.001 0.000 0.296 126 R C -1.889 174.412 176.300 0.002 0.000 1.012 126 R CA -0.637 55.438 56.100 -0.043 0.000 0.897 126 R CB 1.600 31.874 30.300 -0.044 0.000 1.184 126 R HN 0.681 nan 8.270 nan 0.000 0.440 127 I N 3.415 124.027 120.570 0.070 0.000 2.336 127 I HA 0.293 4.463 4.170 -0.001 0.000 0.292 127 I C -0.187 176.155 176.117 0.374 0.000 0.991 127 I CA -0.121 61.290 61.300 0.185 0.000 1.227 127 I CB 1.591 39.690 38.000 0.164 0.000 1.366 127 I HN 0.380 nan 8.210 nan 0.000 0.466 128 D N 4.292 124.872 120.400 0.301 0.000 2.350 128 D HA 0.359 4.999 4.640 -0.001 0.000 0.245 128 D C -0.507 175.943 176.300 0.249 0.000 1.036 128 D CA -0.352 53.833 54.000 0.309 0.000 0.848 128 D CB 2.172 43.079 40.800 0.178 0.000 1.307 128 D HN 0.391 nan 8.370 nan 0.000 0.469 129 S N 0.277 116.146 115.700 0.282 0.000 2.608 129 S HA 0.394 4.863 4.470 -0.001 0.000 0.261 129 S C 0.315 174.973 174.600 0.097 0.000 1.314 129 S CA -0.713 57.571 58.200 0.139 0.000 0.992 129 S CB 1.050 64.370 63.200 0.199 0.000 0.935 129 S HN 0.570 nan 8.310 nan 0.000 0.564 130 A N 2.379 125.225 122.820 0.043 0.000 2.520 130 A HA 0.327 4.646 4.320 -0.001 0.000 0.235 130 A C -2.378 175.236 177.584 0.050 0.000 1.065 130 A CA -0.884 51.176 52.037 0.038 0.000 0.764 130 A CB -0.879 18.128 19.000 0.012 0.000 1.002 130 A HN 0.477 nan 8.150 nan 0.000 0.502 131 P HA 0.210 nan 4.420 nan 0.000 0.261 131 P C 1.068 178.390 177.300 0.036 0.000 1.173 131 P CA 1.907 65.031 63.100 0.038 0.000 0.760 131 P CB 0.491 32.206 31.700 0.026 0.000 0.783 132 G N 1.897 110.722 108.800 0.040 0.000 2.232 132 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.226 132 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.226 132 G C 0.726 175.654 174.900 0.047 0.000 0.996 132 G CA 0.141 45.263 45.100 0.037 0.000 0.626 132 G HN 0.477 nan 8.290 nan 0.000 0.509 133 L N 0.093 121.353 121.223 0.063 0.000 2.253 133 L HA 0.446 4.786 4.340 -0.001 0.000 0.205 133 L C 2.557 179.490 176.870 0.104 0.000 1.078 133 L CA 1.365 56.251 54.840 0.077 0.000 0.805 133 L CB -0.172 41.937 42.059 0.082 0.000 0.963 133 L HN 1.087 nan 8.230 nan 0.000 0.459 134 G N -0.489 108.389 108.800 0.129 0.000 2.284 134 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.247 134 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.247 134 G C 0.011 175.063 174.900 0.254 0.000 1.012 134 G CA 0.209 45.407 45.100 0.163 0.000 0.618 134 G HN 0.341 nan 8.290 nan 0.000 0.521 135 D N 0.813 121.353 120.400 0.234 0.000 2.423 135 D HA 0.558 5.198 4.640 -0.001 0.000 0.238 135 D C 0.433 176.953 176.300 0.366 0.000 1.142 135 D CA 1.087 55.215 54.000 0.214 0.000 0.884 135 D CB 0.431 41.438 40.800 0.344 0.000 1.199 135 D HN 0.763 nan 8.370 nan 0.000 0.438 136 F N -0.837 119.090 119.950 -0.039 0.000 2.713 136 F HA 0.601 5.128 4.527 -0.000 0.000 0.311 136 F C -2.130 173.506 175.800 -0.273 0.000 1.141 136 F CA -1.328 56.659 58.000 -0.021 0.000 0.939 136 F CB 1.351 40.361 39.000 0.018 0.000 1.325 136 F HN 0.224 nan 8.300 nan 0.000 0.453 137 L N 2.505 123.772 121.223 0.072 0.000 2.482 137 L HA 0.512 4.851 4.340 -0.001 0.000 0.269 137 L C -1.765 175.157 176.870 0.087 0.000 0.967 137 L CA -0.280 54.531 54.840 -0.049 0.000 0.851 137 L CB 1.909 43.886 42.059 -0.137 0.000 1.242 137 L HN 0.957 nan 8.230 nan 0.000 0.404 138 Q N 4.600 124.451 119.800 0.085 0.000 2.309 138 Q HA 0.416 4.756 4.340 -0.001 0.000 0.270 138 Q C -1.864 174.121 176.000 -0.024 0.000 1.023 138 Q CA -0.810 55.003 55.803 0.016 0.000 0.758 138 Q CB 2.273 31.011 28.738 -0.000 0.000 1.247 138 Q HN 0.682 nan 8.270 nan 0.000 0.455 139 L N 6.319 127.502 121.223 -0.067 0.000 2.264 139 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 139 L C -1.216 175.670 176.870 0.026 0.000 1.044 139 L CA 0.115 54.921 54.840 -0.057 0.000 0.807 139 L CB 0.692 42.650 42.059 -0.168 0.000 1.192 139 L HN 0.751 nan 8.230 nan 0.000 0.425 140 H N 3.863 122.834 119.070 -0.164 0.000 2.990 140 H HA 0.543 5.099 4.556 -0.001 0.000 0.343 140 H C -1.426 173.830 175.328 -0.121 0.000 1.270 140 H CA -1.315 54.652 56.048 -0.135 0.000 1.118 140 H CB 0.898 30.608 29.762 -0.086 0.000 1.861 140 H HN 0.543 nan 8.280 nan 0.000 0.544 141 I N 1.164 121.655 120.570 -0.132 0.000 2.404 141 I HA 0.290 4.460 4.170 -0.001 0.000 0.293 141 I C -0.412 175.646 176.117 -0.098 0.000 0.992 141 I CA -0.328 60.876 61.300 -0.159 0.000 1.149 141 I CB 1.727 39.688 38.000 -0.066 0.000 1.315 141 I HN 0.456 nan 8.210 nan 0.000 0.446 142 E N 5.848 125.970 120.200 -0.129 0.000 2.246 142 E HA 0.268 4.617 4.350 -0.001 0.000 0.266 142 E C -1.003 175.577 176.600 -0.033 0.000 0.880 142 E CA -0.665 55.707 56.400 -0.048 0.000 0.762 142 E CB 1.619 31.294 29.700 -0.043 0.000 1.180 142 E HN 0.381 nan 8.360 nan 0.000 0.416 143 Q N 0.805 120.601 119.800 -0.006 0.000 2.453 143 Q HA -0.267 4.072 4.340 -0.001 0.000 0.294 143 Q C 0.721 176.724 176.000 0.005 0.000 1.295 143 Q CA 1.331 57.135 55.803 0.001 0.000 0.853 143 Q CB -1.957 26.780 28.738 -0.001 0.000 1.193 143 Q HN 1.181 nan 8.270 nan 0.000 0.461 144 G N -1.036 107.770 108.800 0.010 0.000 2.184 144 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.264 144 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.264 144 G C 0.100 175.018 174.900 0.031 0.000 0.975 144 G CA 0.826 45.945 45.100 0.031 0.000 0.642 144 G HN 0.346 nan 8.290 nan 0.000 0.536 145 K N -0.136 120.260 120.400 -0.007 0.000 2.221 145 K HA 0.695 5.014 4.320 -0.001 0.000 0.258 145 K C -0.199 176.348 176.600 -0.088 0.000 0.944 145 K CA -0.905 55.374 56.287 -0.013 0.000 0.823 145 K CB 2.426 34.920 32.500 -0.010 0.000 1.113 145 K HN 0.210 nan 8.250 nan 0.000 0.431 146 I N 1.445 121.970 120.570 -0.075 0.000 2.440 146 I HA 0.470 4.640 4.170 -0.001 0.000 0.294 146 I C 0.024 176.047 176.117 -0.157 0.000 0.995 146 I CA 0.466 61.668 61.300 -0.163 0.000 1.306 146 I CB 1.017 38.917 38.000 -0.166 0.000 1.407 146 I HN 0.783 nan 8.210 nan 0.000 0.501 147 G N 5.177 113.830 108.800 -0.244 0.000 2.608 147 G HA2 0.571 4.531 3.960 -0.001 0.000 0.291 147 G HA3 0.571 4.531 3.960 -0.001 0.000 0.291 147 G C -2.077 172.770 174.900 -0.088 0.000 1.425 147 G CA -0.455 44.553 45.100 -0.154 0.000 0.787 147 G HN 0.464 nan 8.290 nan 0.000 0.484 148 V N -0.178 119.744 119.914 0.014 0.000 2.588 148 V HA 0.719 4.838 4.120 -0.001 0.000 0.304 148 V C -0.601 175.576 176.094 0.138 0.000 1.042 148 V CA -0.868 61.424 62.300 -0.013 0.000 0.877 148 V CB 1.557 33.086 31.823 -0.490 0.000 0.996 148 V HN 0.840 nan 8.190 nan 0.000 0.425 149 V N 6.838 126.848 119.914 0.161 0.000 2.540 149 V HA 0.835 4.955 4.120 -0.001 0.000 0.302 149 V C -1.052 175.087 176.094 0.074 0.000 1.035 149 V CA -0.441 61.926 62.300 0.112 0.000 0.873 149 V CB 1.427 33.327 31.823 0.129 0.000 0.992 149 V HN 0.805 nan 8.190 nan 0.000 0.428 150 F N 4.518 124.295 119.950 -0.288 0.000 2.629 150 F HA 0.707 5.234 4.527 -0.000 0.000 0.316 150 F C -0.941 174.374 175.800 -0.808 0.000 1.081 150 F CA -0.947 56.638 58.000 -0.692 0.000 0.954 150 F CB 1.936 40.647 39.000 -0.482 0.000 1.337 150 F HN 0.448 nan 8.300 nan 0.000 0.474 151 N N 2.254 120.353 118.700 -1.002 0.000 2.454 151 N HA 0.392 5.132 4.740 -0.001 0.000 0.291 151 N C -0.865 174.428 175.510 -0.363 0.000 1.079 151 N CA -0.516 52.143 53.050 -0.652 0.000 0.893 151 N CB 2.098 40.207 38.487 -0.631 0.000 1.512 151 N HN 0.951 nan 8.380 nan 0.000 0.497 152 I N 0.410 120.894 120.570 -0.142 0.000 3.707 152 I HA 0.520 4.690 4.170 -0.001 0.000 0.330 152 I C 0.847 176.968 176.117 0.007 0.000 1.572 152 I CA -0.352 60.931 61.300 -0.029 0.000 1.104 152 I CB 0.437 38.469 38.000 0.053 0.000 1.240 152 I HN 0.641 nan 8.210 nan 0.000 0.475 153 G N 0.778 109.566 108.800 -0.019 0.000 2.205 153 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.180 153 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.180 153 G C 0.485 175.382 174.900 -0.005 0.000 1.004 153 G CA 0.372 45.476 45.100 0.006 0.000 0.670 153 G HN 0.330 nan 8.290 nan 0.000 0.496 154 T N -1.098 113.440 114.554 -0.027 0.000 3.151 154 T HA 0.587 4.936 4.350 -0.001 0.000 0.239 154 T C 0.357 175.034 174.700 -0.040 0.000 0.979 154 T CA 1.175 63.259 62.100 -0.027 0.000 1.194 154 T CB 0.829 69.681 68.868 -0.026 0.000 0.982 154 T HN 1.096 nan 8.240 nan 0.000 0.428 155 V N 1.263 121.131 119.914 -0.078 0.000 3.225 155 V HA 0.377 4.497 4.120 -0.001 0.000 0.293 155 V C -1.983 174.012 176.094 -0.165 0.000 1.405 155 V CA -1.070 61.179 62.300 -0.084 0.000 1.038 155 V CB 2.381 34.164 31.823 -0.066 0.000 1.123 155 V HN 0.225 nan 8.190 nan 0.000 0.447 156 D N 3.540 123.858 120.400 -0.135 0.000 2.425 156 D HA 0.414 5.053 4.640 -0.001 0.000 0.247 156 D C -0.299 175.832 176.300 -0.281 0.000 1.147 156 D CA 0.918 54.795 54.000 -0.205 0.000 0.879 156 D CB 0.618 41.392 40.800 -0.043 0.000 1.179 156 D HN 0.455 nan 8.370 nan 0.000 0.456 157 I N 1.384 121.626 120.570 -0.547 0.000 2.406 157 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 157 I C 0.115 175.983 176.117 -0.414 0.000 0.999 157 I CA -0.563 60.409 61.300 -0.547 0.000 1.124 157 I CB 1.772 39.200 38.000 -0.954 0.000 1.289 157 I HN 0.120 nan 8.210 nan 0.000 0.441 158 S N 7.076 122.687 115.700 -0.148 0.000 2.503 158 S HA 0.766 5.236 4.470 -0.001 0.000 0.301 158 S C -0.936 173.649 174.600 -0.025 0.000 1.087 158 S CA -0.547 57.626 58.200 -0.044 0.000 1.042 158 S CB 1.276 64.454 63.200 -0.037 0.000 1.043 158 S HN 0.551 nan 8.310 nan 0.000 0.489 159 I N 3.566 124.185 120.570 0.082 0.000 2.607 159 I HA 0.592 4.762 4.170 -0.001 0.000 0.290 159 I C -1.284 174.874 176.117 0.067 0.000 1.129 159 I CA -0.456 60.893 61.300 0.081 0.000 1.042 159 I CB 1.660 39.799 38.000 0.232 0.000 1.242 159 I HN 0.680 nan 8.210 nan 0.000 0.421 160 K N 4.812 125.228 120.400 0.026 0.000 2.464 160 K HA 0.341 4.660 4.320 -0.001 0.000 0.253 160 K C -1.148 175.473 176.600 0.035 0.000 0.933 160 K CA -0.688 55.602 56.287 0.006 0.000 0.801 160 K CB 1.841 34.324 32.500 -0.028 0.000 1.271 160 K HN 0.495 nan 8.250 nan 0.000 0.430 161 E N 3.181 123.410 120.200 0.049 0.000 1.944 161 E HA 0.014 4.363 4.350 -0.001 0.000 0.272 161 E C -0.017 176.628 176.600 0.075 0.000 1.195 161 E CA 0.406 56.867 56.400 0.102 0.000 0.926 161 E CB 0.596 30.397 29.700 0.169 0.000 1.051 161 E HN 0.443 nan 8.360 nan 0.000 0.404 162 E N 3.983 124.213 120.200 0.050 0.000 2.230 162 E HA -0.010 4.340 4.350 -0.001 0.000 0.192 162 E C 1.159 177.766 176.600 0.012 0.000 0.987 162 E CA 0.390 56.803 56.400 0.020 0.000 0.841 162 E CB 0.216 29.920 29.700 0.007 0.000 0.783 162 E HN 0.494 nan 8.360 nan 0.000 0.481 163 R N 0.312 120.818 120.500 0.011 0.000 2.100 163 R HA 0.066 4.406 4.340 -0.001 0.000 0.220 163 R C 0.503 176.759 176.300 -0.074 0.000 1.091 163 R CA 0.848 56.925 56.100 -0.038 0.000 0.986 163 R CB 0.175 30.437 30.300 -0.064 0.000 0.888 163 R HN -0.079 nan 8.270 nan 0.000 0.444 164 T N 2.518 117.033 114.554 -0.065 0.000 2.879 164 T HA 0.339 4.688 4.350 -0.001 0.000 0.290 164 T C -2.673 172.071 174.700 0.074 0.000 0.993 164 T CA -1.547 60.485 62.100 -0.114 0.000 0.975 164 T CB 2.639 71.198 68.868 -0.515 0.000 0.981 164 T HN -0.115 nan 8.240 nan 0.000 0.439 165 P HA 0.205 nan 4.420 nan 0.000 0.272 165 P C 0.725 178.124 177.300 0.165 0.000 1.230 165 P CA -0.525 62.637 63.100 0.104 0.000 0.788 165 P CB 0.589 32.331 31.700 0.069 0.000 0.949 166 V N -1.936 118.070 119.914 0.153 0.000 3.477 166 V HA 0.193 4.312 4.120 -0.001 0.000 0.297 166 V C 0.669 176.942 176.094 0.299 0.000 1.433 166 V CA 0.131 62.505 62.300 0.124 0.000 1.052 166 V CB -0.765 31.154 31.823 0.159 0.000 0.895 166 V HN 0.498 nan 8.190 nan 0.000 0.438 167 N N 1.475 120.312 118.700 0.228 0.000 2.802 167 N HA 0.036 4.775 4.740 -0.001 0.000 0.288 167 N C 0.292 175.908 175.510 0.177 0.000 1.268 167 N CA 0.451 53.629 53.050 0.213 0.000 1.035 167 N CB 0.004 38.573 38.487 0.135 0.000 1.353 167 N HN 0.716 nan 8.380 nan 0.000 0.522 168 D N -1.916 118.618 120.400 0.223 0.000 2.340 168 D HA 0.163 4.802 4.640 -0.001 0.000 0.217 168 D C 1.210 177.590 176.300 0.134 0.000 1.081 168 D CA 0.067 54.171 54.000 0.172 0.000 0.842 168 D CB -0.344 40.578 40.800 0.203 0.000 0.934 168 D HN 0.302 nan 8.370 nan 0.000 0.511 169 G N 0.261 109.144 108.800 0.139 0.000 2.162 169 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 169 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 169 G C 0.164 175.095 174.900 0.052 0.000 0.976 169 G CA 0.348 45.504 45.100 0.093 0.000 0.655 169 G HN 0.469 nan 8.290 nan 0.000 0.533 170 K N -0.710 119.695 120.400 0.009 0.000 2.098 170 K HA 0.510 4.829 4.320 -0.001 0.000 0.258 170 K C -0.239 176.141 176.600 -0.367 0.000 0.973 170 K CA -1.041 55.159 56.287 -0.144 0.000 0.898 170 K CB 1.337 33.731 32.500 -0.178 0.000 1.057 170 K HN 0.130 nan 8.250 nan 0.000 0.447 171 Y N 3.009 123.053 120.300 -0.426 0.000 2.442 171 Y HA 0.028 4.578 4.550 -0.001 0.000 0.330 171 Y C -0.382 175.068 175.900 -0.750 0.000 1.129 171 Y CA 0.490 58.318 58.100 -0.454 0.000 1.365 171 Y CB 0.349 38.667 38.460 -0.238 0.000 1.233 171 Y HN 0.462 nan 8.280 nan 0.000 0.529 172 H N 3.976 122.312 119.070 -1.222 0.000 2.865 172 H HA 0.551 5.106 4.556 -0.001 0.000 0.372 172 H C -1.212 173.352 175.328 -1.273 0.000 1.173 172 H CA -0.870 54.483 56.048 -1.158 0.000 1.147 172 H CB 1.812 30.902 29.762 -1.120 0.000 1.805 172 H HN 0.433 nan 8.280 nan 0.000 0.553 173 V N 2.019 121.578 119.914 -0.592 0.000 2.459 173 V HA 0.233 4.352 4.120 -0.001 0.000 0.295 173 V C -0.089 175.940 176.094 -0.109 0.000 1.029 173 V CA -0.766 61.352 62.300 -0.304 0.000 0.874 173 V CB 2.195 33.906 31.823 -0.185 0.000 0.985 173 V HN 0.433 nan 8.190 nan 0.000 0.438 174 V N 6.847 126.819 119.914 0.098 0.000 2.459 174 V HA 0.647 4.767 4.120 -0.001 0.000 0.295 174 V C -0.336 175.804 176.094 0.077 0.000 1.029 174 V CA -0.525 61.832 62.300 0.094 0.000 0.874 174 V CB 1.650 33.565 31.823 0.154 0.000 0.985 174 V HN 0.941 nan 8.190 nan 0.000 0.438 175 R N 6.137 126.675 120.500 0.063 0.000 2.480 175 R HA 0.542 4.881 4.340 -0.001 0.000 0.306 175 R C -1.550 174.844 176.300 0.156 0.000 0.958 175 R CA -0.433 55.719 56.100 0.087 0.000 0.861 175 R CB 2.386 32.699 30.300 0.022 0.000 1.171 175 R HN 0.672 nan 8.270 nan 0.000 0.445 176 F N 1.872 121.838 119.950 0.026 0.000 2.540 176 F HA 0.489 5.016 4.527 0.001 0.000 0.317 176 F C -0.603 175.204 175.800 0.013 0.000 1.104 176 F CA -0.342 57.669 58.000 0.019 0.000 0.913 176 F CB 2.156 41.174 39.000 0.030 0.000 1.170 176 F HN 0.577 nan 8.300 nan 0.000 0.450 177 T N 3.497 117.548 114.554 -0.838 0.000 2.924 177 T HA 0.600 4.950 4.350 -0.001 0.000 0.291 177 T C -1.165 172.814 174.700 -1.202 0.000 1.045 177 T CA -0.973 60.677 62.100 -0.749 0.000 1.015 177 T CB 2.053 70.711 68.868 -0.350 0.000 1.103 177 T HN 0.922 nan 8.240 nan 0.000 0.496 178 R N 1.527 121.624 120.500 -0.672 0.000 2.628 178 R HA 0.454 4.794 4.340 -0.001 0.000 0.288 178 R C -1.398 174.747 176.300 -0.257 0.000 0.980 178 R CA -0.691 55.105 56.100 -0.508 0.000 0.891 178 R CB 1.232 31.260 30.300 -0.454 0.000 1.188 178 R HN 0.794 nan 8.270 nan 0.000 0.450 179 N N 2.835 121.423 118.700 -0.186 0.000 2.576 179 N HA 0.201 4.941 4.740 -0.001 0.000 0.269 179 N C 0.040 175.528 175.510 -0.038 0.000 1.058 179 N CA 0.493 53.489 53.050 -0.090 0.000 0.860 179 N CB 1.909 40.355 38.487 -0.069 0.000 1.249 179 N HN 0.992 nan 8.380 nan 0.000 0.525 180 G N 2.668 111.461 108.800 -0.012 0.000 2.596 180 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.304 180 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.304 180 G C 0.807 175.758 174.900 0.085 0.000 1.189 180 G CA 0.676 45.796 45.100 0.033 0.000 0.986 180 G HN 0.634 nan 8.290 nan 0.000 0.548 181 A N 0.292 123.175 122.820 0.105 0.000 2.178 181 A HA 0.321 4.640 4.320 -0.001 0.000 0.211 181 A C 1.132 178.823 177.584 0.179 0.000 1.157 181 A CA 1.200 53.345 52.037 0.179 0.000 0.780 181 A CB -0.237 18.804 19.000 0.068 0.000 0.828 181 A HN 0.635 nan 8.150 nan 0.000 0.476 182 N N 0.521 119.244 118.700 0.039 0.000 2.513 182 N HA 0.556 5.296 4.740 -0.001 0.000 0.274 182 N C -0.346 175.087 175.510 -0.128 0.000 1.189 182 N CA 0.665 53.641 53.050 -0.122 0.000 0.975 182 N CB 1.243 39.609 38.487 -0.201 0.000 1.157 182 N HN 0.321 nan 8.380 nan 0.000 0.465 183 A N 0.001 122.706 122.820 -0.191 0.000 2.539 183 A HA 0.732 5.051 4.320 -0.001 0.000 0.296 183 A C -0.417 177.021 177.584 -0.244 0.000 1.073 183 A CA -0.684 51.224 52.037 -0.214 0.000 0.700 183 A CB 1.257 20.373 19.000 0.193 0.000 1.296 183 A HN 0.652 nan 8.150 nan 0.000 0.405 184 T N -1.163 113.191 114.554 -0.334 0.000 2.907 184 T HA 0.755 5.104 4.350 -0.001 0.000 0.292 184 T C -1.107 173.543 174.700 -0.083 0.000 1.043 184 T CA -0.632 61.365 62.100 -0.171 0.000 1.003 184 T CB 1.450 70.223 68.868 -0.158 0.000 1.084 184 T HN 1.594 nan 8.240 nan 0.000 0.483 185 L N 1.107 122.356 121.223 0.043 0.000 2.543 185 L HA 0.611 4.951 4.340 -0.001 0.000 0.265 185 L C -1.153 175.765 176.870 0.080 0.000 0.945 185 L CA -0.249 54.667 54.840 0.127 0.000 0.869 185 L CB 2.172 44.357 42.059 0.210 0.000 1.294 185 L HN 1.003 nan 8.230 nan 0.000 0.405 186 Q N 3.496 123.328 119.800 0.054 0.000 2.347 186 Q HA 0.742 5.081 4.340 -0.001 0.000 0.271 186 Q C -1.964 173.995 176.000 -0.067 0.000 1.064 186 Q CA -0.792 55.021 55.803 0.016 0.000 0.800 186 Q CB 2.573 31.315 28.738 0.006 0.000 1.304 186 Q HN 0.563 nan 8.270 nan 0.000 0.438 187 V N 4.413 124.212 119.914 -0.192 0.000 2.435 187 V HA 0.268 4.387 4.120 -0.001 0.000 0.290 187 V C 0.073 175.710 176.094 -0.761 0.000 1.030 187 V CA -0.248 61.734 62.300 -0.531 0.000 0.881 187 V CB 1.426 32.686 31.823 -0.938 0.000 0.983 187 V HN 1.057 nan 8.190 nan 0.000 0.445 188 D N 3.586 123.642 120.400 -0.572 0.000 3.574 188 D HA -0.276 4.363 4.640 -0.001 0.000 0.153 188 D C 0.995 177.162 176.300 -0.222 0.000 0.965 188 D CA 2.068 55.819 54.000 -0.415 0.000 1.047 188 D CB -0.540 39.951 40.800 -0.515 0.000 0.492 188 D HN 0.892 nan 8.370 nan 0.000 0.492 189 N N 0.399 119.049 118.700 -0.083 0.000 2.238 189 N HA 0.002 4.741 4.740 -0.001 0.000 0.222 189 N C -0.310 175.334 175.510 0.224 0.000 1.133 189 N CA -0.243 52.852 53.050 0.074 0.000 0.854 189 N CB -0.237 38.312 38.487 0.102 0.000 1.041 189 N HN 0.303 nan 8.380 nan 0.000 0.510 190 W N 1.945 123.257 121.300 0.019 0.000 2.112 190 W HA 0.351 5.011 4.660 -0.001 0.000 0.349 190 W C -1.932 174.597 176.519 0.016 0.000 1.289 190 W CA -2.161 55.194 57.345 0.015 0.000 1.256 190 W CB -1.042 28.423 29.460 0.009 0.000 1.148 190 W HN -0.044 nan 8.180 nan 0.000 0.590 191 P HA -0.043 nan 4.420 nan 0.000 0.263 191 P C -0.158 177.230 177.300 0.147 0.000 1.175 191 P CA 0.121 63.309 63.100 0.147 0.000 0.761 191 P CB 0.231 31.990 31.700 0.099 0.000 0.794 192 V N 4.526 124.502 119.914 0.104 0.000 2.614 192 V HA 0.065 4.185 4.120 -0.001 0.000 0.291 192 V C 0.807 176.952 176.094 0.085 0.000 1.049 192 V CA -0.122 62.229 62.300 0.085 0.000 1.038 192 V CB 0.177 32.033 31.823 0.056 0.000 0.980 192 V HN 0.522 nan 8.190 nan 0.000 0.481 193 N N 4.722 123.472 118.700 0.084 0.000 2.479 193 N HA 0.365 5.105 4.740 -0.001 0.000 0.285 193 N C -0.397 175.149 175.510 0.060 0.000 1.075 193 N CA -0.375 52.724 53.050 0.081 0.000 0.967 193 N CB 1.871 40.412 38.487 0.089 0.000 1.137 193 N HN 0.888 nan 8.380 nan 0.000 0.472 194 E N 0.578 120.819 120.200 0.069 0.000 2.317 194 E HA 0.437 4.787 4.350 -0.001 0.000 0.270 194 E C -1.521 175.121 176.600 0.069 0.000 0.885 194 E CA -0.813 55.593 56.400 0.010 0.000 0.760 194 E CB 2.138 31.866 29.700 0.046 0.000 1.227 194 E HN 0.520 nan 8.360 nan 0.000 0.434 195 H N 1.291 120.222 119.070 -0.232 0.000 2.947 195 H HA 0.365 4.921 4.556 -0.000 0.000 0.354 195 H C -2.210 172.933 175.328 -0.309 0.000 1.085 195 H CA -0.808 55.166 56.048 -0.122 0.000 1.253 195 H CB 1.141 30.893 29.762 -0.016 0.000 1.757 195 H HN 0.583 nan 8.280 nan 0.000 0.523 196 Y N 5.175 125.281 120.300 -0.322 0.000 2.749 196 Y HA 0.317 4.866 4.550 -0.002 0.000 0.343 196 Y C -2.150 173.521 175.900 -0.381 0.000 1.015 196 Y CA -2.232 55.704 58.100 -0.273 0.000 1.270 196 Y CB 0.880 39.278 38.460 -0.104 0.000 1.097 196 Y HN 0.556 nan 8.280 nan 0.000 0.571 197 P HA -0.053 nan 4.420 nan 0.000 0.264 197 P C 0.403 177.661 177.300 -0.069 0.000 1.183 197 P CA 0.348 63.296 63.100 -0.253 0.000 0.763 197 P CB 0.831 32.423 31.700 -0.180 0.000 0.807 198 T N 1.503 116.041 114.554 -0.028 0.000 2.902 198 T HA 0.567 4.916 4.350 -0.001 0.000 0.280 198 T C 0.444 175.142 174.700 -0.003 0.000 0.992 198 T CA 0.757 62.855 62.100 -0.003 0.000 1.015 198 T CB 0.046 68.920 68.868 0.011 0.000 1.044 198 T HN 0.763 nan 8.240 nan 0.000 0.520 199 G N 2.336 111.136 108.800 0.000 0.000 2.741 199 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.222 199 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.222 199 G C -0.428 174.472 174.900 0.000 0.000 1.364 199 G CA 0.059 45.159 45.100 0.000 0.000 0.866 199 G HN 1.057 nan 8.290 nan 0.000 0.555 200 R N 0.607 121.107 120.500 0.001 0.000 2.484 200 R HA 0.447 4.787 4.340 -0.001 0.000 0.293 200 R C -0.154 176.146 176.300 0.001 0.000 1.023 200 R CA 0.819 56.920 56.100 0.002 0.000 1.037 200 R CB 0.364 30.665 30.300 0.002 0.000 0.951 200 R HN 0.545 nan 8.270 nan 0.000 0.418 201 Q N 4.553 124.357 119.800 0.006 0.000 2.305 201 Q HA 0.306 4.645 4.340 -0.001 0.000 0.271 201 Q C -0.687 175.323 176.000 0.017 0.000 1.046 201 Q CA -0.799 55.008 55.803 0.008 0.000 0.798 201 Q CB 2.129 30.873 28.738 0.010 0.000 1.286 201 Q HN 0.631 nan 8.270 nan 0.000 0.435 202 L N 1.196 122.430 121.223 0.019 0.000 2.436 202 L HA 0.282 4.622 4.340 -0.001 0.000 0.265 202 L C 1.461 178.358 176.870 0.046 0.000 1.168 202 L CA 0.241 55.098 54.840 0.029 0.000 0.815 202 L CB 0.551 42.627 42.059 0.027 0.000 1.109 202 L HN 0.832 nan 8.230 nan 0.000 0.462 203 T N -2.175 112.408 114.554 0.048 0.000 3.004 203 T HA 0.374 4.723 4.350 -0.001 0.000 0.266 203 T C 0.349 175.088 174.700 0.065 0.000 0.986 203 T CA -0.129 62.003 62.100 0.053 0.000 0.902 203 T CB 0.146 69.035 68.868 0.036 0.000 1.118 203 T HN 0.250 nan 8.240 nan 0.000 0.522 204 I N 2.348 122.964 120.570 0.076 0.000 2.378 204 I HA 0.415 4.584 4.170 -0.001 0.000 0.291 204 I C -0.875 175.350 176.117 0.179 0.000 0.992 204 I CA -1.254 60.105 61.300 0.097 0.000 1.154 204 I CB 1.785 39.820 38.000 0.058 0.000 1.315 204 I HN 0.084 nan 8.210 nan 0.000 0.448 205 F N 7.114 127.065 119.950 0.000 0.000 2.464 205 F HA 0.265 4.791 4.527 -0.001 0.000 0.353 205 F C 0.273 176.062 175.800 -0.019 0.000 1.191 205 F CA -0.928 57.076 58.000 0.007 0.000 1.147 205 F CB -0.412 38.600 39.000 0.019 0.000 1.294 205 F HN 0.429 nan 8.300 nan 0.000 0.583 206 N N 3.069 121.906 118.700 0.229 0.000 2.472 206 N HA 0.167 4.907 4.740 -0.001 0.000 0.277 206 N C -0.195 175.268 175.510 -0.078 0.000 1.081 206 N CA 0.340 53.410 53.050 0.032 0.000 0.973 206 N CB 0.551 39.072 38.487 0.056 0.000 1.105 206 N HN 0.556 nan 8.380 nan 0.000 0.470 207 T N 1.423 115.873 114.554 -0.172 0.000 3.506 207 T HA -0.243 4.107 4.350 -0.001 0.000 0.407 207 T C -0.403 174.125 174.700 -0.287 0.000 0.766 207 T CA 0.530 62.504 62.100 -0.210 0.000 2.070 207 T CB -1.732 67.076 68.868 -0.099 0.000 1.712 207 T HN 0.669 nan 8.240 nan 0.000 0.692 208 Q N -0.014 119.458 119.800 -0.547 0.000 2.300 208 Q HA 0.442 4.782 4.340 -0.001 0.000 0.280 208 Q C 1.223 176.986 176.000 -0.395 0.000 1.033 208 Q CA 0.453 55.883 55.803 -0.621 0.000 0.903 208 Q CB 0.768 28.902 28.738 -1.006 0.000 1.195 208 Q HN 0.684 nan 8.270 nan 0.000 0.386 209 A N 3.251 126.095 122.820 0.041 0.000 2.074 209 A HA 0.072 4.391 4.320 -0.001 0.000 0.200 209 A C 0.083 177.934 177.584 0.444 0.000 1.335 209 A CA 0.333 52.505 52.037 0.226 0.000 0.922 209 A CB 0.564 19.626 19.000 0.104 0.000 0.972 209 A HN 0.759 nan 8.150 nan 0.000 0.475 210 Q N -0.962 119.095 119.800 0.427 0.000 2.435 210 Q HA 0.709 5.048 4.340 -0.001 0.000 0.282 210 Q C -1.748 174.382 176.000 0.216 0.000 1.020 210 Q CA -0.704 55.249 55.803 0.251 0.000 0.820 210 Q CB 1.289 30.086 28.738 0.099 0.000 1.436 210 Q HN 0.182 nan 8.270 nan 0.000 0.395 211 I N 1.607 122.211 120.570 0.057 0.000 2.382 211 I HA 0.649 4.819 4.170 -0.001 0.000 0.285 211 I C -0.633 175.469 176.117 -0.026 0.000 1.007 211 I CA -0.929 60.358 61.300 -0.022 0.000 1.142 211 I CB 1.736 39.653 38.000 -0.139 0.000 1.289 211 I HN 0.778 nan 8.210 nan 0.000 0.453 212 A N 8.117 130.919 122.820 -0.029 0.000 2.260 212 A HA 0.790 5.109 4.320 -0.001 0.000 0.314 212 A C -0.476 177.069 177.584 -0.064 0.000 1.257 212 A CA -0.361 51.657 52.037 -0.031 0.000 0.871 212 A CB 0.302 19.289 19.000 -0.021 0.000 1.166 212 A HN 0.707 nan 8.150 nan 0.000 0.522 213 I N 2.357 122.897 120.570 -0.050 0.000 2.362 213 I HA 0.589 4.758 4.170 -0.001 0.000 0.289 213 I C 1.103 177.167 176.117 -0.090 0.000 0.994 213 I CA 0.398 61.637 61.300 -0.101 0.000 1.158 213 I CB 1.785 39.753 38.000 -0.054 0.000 1.315 213 I HN 0.948 nan 8.210 nan 0.000 0.451 214 G N 3.553 112.178 108.800 -0.291 0.000 2.284 214 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.201 214 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.201 214 G C 1.012 175.872 174.900 -0.066 0.000 0.998 214 G CA -0.177 44.740 45.100 -0.305 0.000 0.651 214 G HN 1.351 nan 8.290 nan 0.000 0.489 215 G N 0.391 109.159 108.800 -0.053 0.000 2.220 215 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.269 215 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.269 215 G C 1.125 176.028 174.900 0.006 0.000 0.977 215 G CA 1.762 46.847 45.100 -0.025 0.000 0.634 215 G HN 1.237 nan 8.290 nan 0.000 0.539 216 K N 0.944 121.367 120.400 0.039 0.000 2.147 216 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 216 K C 2.361 178.973 176.600 0.020 0.000 1.049 216 K CA 1.803 58.118 56.287 0.046 0.000 0.936 216 K CB -0.234 32.314 32.500 0.080 0.000 0.722 216 K HN 0.529 nan 8.250 nan 0.000 0.446 217 D N 0.545 120.952 120.400 0.011 0.000 2.218 217 D HA -0.200 4.440 4.640 -0.001 0.000 0.204 217 D C 0.791 177.079 176.300 -0.020 0.000 0.976 217 D CA 1.286 55.284 54.000 -0.004 0.000 0.853 217 D CB -0.060 40.736 40.800 -0.007 0.000 0.939 217 D HN 0.192 nan 8.370 nan 0.000 0.481 218 K N -0.451 119.931 120.400 -0.030 0.000 2.440 218 K HA 0.296 4.615 4.320 -0.001 0.000 0.206 218 K C 0.787 177.365 176.600 -0.037 0.000 1.025 218 K CA 0.295 56.553 56.287 -0.048 0.000 1.135 218 K CB 0.695 33.148 32.500 -0.080 0.000 0.856 218 K HN 0.224 nan 8.250 nan 0.000 0.502 219 G N 2.277 111.067 108.800 -0.017 0.000 2.203 219 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.263 219 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.263 219 G C -0.066 174.830 174.900 -0.006 0.000 1.012 219 G CA 0.167 45.261 45.100 -0.009 0.000 0.749 219 G HN 0.360 nan 8.290 nan 0.000 0.512 220 R N -0.517 119.981 120.500 -0.004 0.000 2.585 220 R HA 0.353 4.693 4.340 -0.001 0.000 0.278 220 R C -0.277 176.038 176.300 0.026 0.000 1.663 220 R CA -0.906 55.198 56.100 0.007 0.000 1.592 220 R CB 0.531 30.830 30.300 -0.003 0.000 1.200 220 R HN 0.133 nan 8.270 nan 0.000 0.611 221 L N 2.306 123.549 121.223 0.034 0.000 2.513 221 L HA 0.099 4.438 4.340 -0.001 0.000 0.272 221 L C 0.151 177.064 176.870 0.071 0.000 1.187 221 L CA 0.449 55.323 54.840 0.057 0.000 0.895 221 L CB -0.386 41.704 42.059 0.051 0.000 1.147 221 L HN 0.273 nan 8.230 nan 0.000 0.483 222 F N 3.967 123.869 119.950 -0.079 0.000 2.427 222 F HA 0.352 4.879 4.527 -0.000 0.000 0.352 222 F C 0.340 176.132 175.800 -0.013 0.000 1.100 222 F CA -0.079 57.852 58.000 -0.116 0.000 1.191 222 F CB 0.541 39.358 39.000 -0.305 0.000 1.128 222 F HN 0.546 nan 8.300 nan 0.000 0.533 223 Q N 5.018 124.352 119.800 -0.776 0.000 2.330 223 Q HA 0.625 4.964 4.340 -0.001 0.000 0.269 223 Q C -0.378 175.110 176.000 -0.854 0.000 1.022 223 Q CA -0.181 55.310 55.803 -0.519 0.000 0.796 223 Q CB 1.727 30.332 28.738 -0.221 0.000 1.271 223 Q HN 1.101 nan 8.270 nan 0.000 0.450 224 G N 2.436 111.014 108.800 -0.371 0.000 2.260 224 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.250 224 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.250 224 G C -1.777 173.339 174.900 0.360 0.000 1.340 224 G CA -0.699 44.345 45.100 -0.094 0.000 1.056 224 G HN 0.600 nan 8.290 nan 0.000 0.471 225 Q N -0.177 119.923 119.800 0.500 0.000 2.333 225 Q HA 0.756 5.095 4.340 -0.001 0.000 0.267 225 Q C -1.055 175.302 176.000 0.595 0.000 1.012 225 Q CA -0.731 55.380 55.803 0.514 0.000 0.824 225 Q CB 1.497 30.430 28.738 0.324 0.000 1.290 225 Q HN 0.554 nan 8.270 nan 0.000 0.449 226 L N 2.043 123.583 121.223 0.529 0.000 2.365 226 L HA 0.680 5.020 4.340 -0.001 0.000 0.273 226 L C -0.676 176.397 176.870 0.339 0.000 1.000 226 L CA -0.693 54.361 54.840 0.356 0.000 0.819 226 L CB 2.254 44.429 42.059 0.193 0.000 1.284 226 L HN 0.573 nan 8.230 nan 0.000 0.418 227 S N 0.777 116.653 115.700 0.293 0.000 2.540 227 S HA 0.643 5.113 4.470 -0.001 0.000 0.275 227 S C 0.295 175.028 174.600 0.222 0.000 1.123 227 S CA 0.256 58.607 58.200 0.251 0.000 0.907 227 S CB 1.732 65.077 63.200 0.241 0.000 1.081 227 S HN 1.031 nan 8.310 nan 0.000 0.476 228 G N 2.427 111.336 108.800 0.182 0.000 2.305 228 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.287 228 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.287 228 G C -0.082 174.923 174.900 0.175 0.000 1.036 228 G CA 0.415 45.613 45.100 0.164 0.000 0.887 228 G HN 1.105 nan 8.290 nan 0.000 0.505 229 L N 0.501 121.820 121.223 0.160 0.000 2.513 229 L HA 0.575 4.914 4.340 -0.001 0.000 0.272 229 L C -0.046 176.932 176.870 0.178 0.000 1.187 229 L CA -0.952 53.974 54.840 0.144 0.000 0.895 229 L CB -0.060 42.046 42.059 0.079 0.000 1.147 229 L HN 0.296 nan 8.230 nan 0.000 0.483 230 Y N 6.105 126.456 120.300 0.085 0.000 2.350 230 Y HA 0.459 5.008 4.550 -0.001 0.000 0.338 230 Y C -1.743 174.256 175.900 0.165 0.000 0.961 230 Y CA -0.848 57.304 58.100 0.087 0.000 1.100 230 Y CB 1.194 39.693 38.460 0.065 0.000 1.179 230 Y HN 0.625 nan 8.280 nan 0.000 0.454 231 Y N 6.403 126.467 120.300 -0.392 0.000 2.322 231 Y HA 0.318 4.869 4.550 0.001 0.000 0.324 231 Y C -0.479 175.201 175.900 -0.367 0.000 1.027 231 Y CA -1.461 56.510 58.100 -0.214 0.000 1.179 231 Y CB 0.774 39.195 38.460 -0.064 0.000 1.136 231 Y HN 0.812 nan 8.280 nan 0.000 0.449 232 D N 4.619 124.568 120.400 -0.751 0.000 2.686 232 D HA -0.185 4.455 4.640 -0.001 0.000 0.235 232 D C 1.264 177.282 176.300 -0.469 0.000 1.160 232 D CA 2.194 55.857 54.000 -0.562 0.000 0.645 232 D CB -1.115 39.285 40.800 -0.665 0.000 1.039 232 D HN 1.296 nan 8.370 nan 0.000 0.423 233 G N -1.694 106.595 108.800 -0.851 0.000 2.199 233 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.254 233 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.254 233 G C 0.302 174.938 174.900 -0.441 0.000 0.982 233 G CA 0.206 45.013 45.100 -0.488 0.000 0.632 233 G HN 0.497 nan 8.290 nan 0.000 0.529 234 L N 0.864 121.785 121.223 -0.503 0.000 2.265 234 L HA 0.429 4.769 4.340 -0.001 0.000 0.288 234 L C 0.473 177.164 176.870 -0.298 0.000 1.058 234 L CA -0.433 54.207 54.840 -0.335 0.000 0.809 234 L CB 1.277 43.136 42.059 -0.334 0.000 1.179 234 L HN 0.015 nan 8.230 nan 0.000 0.429 235 K N 3.077 123.379 120.400 -0.164 0.000 2.229 235 K HA 0.172 4.491 4.320 -0.001 0.000 0.247 235 K C 0.875 177.433 176.600 -0.069 0.000 1.117 235 K CA -0.312 55.947 56.287 -0.046 0.000 1.036 235 K CB 1.141 33.666 32.500 0.041 0.000 1.654 235 K HN 0.457 nan 8.250 nan 0.000 0.405 236 V N 2.266 122.117 119.914 -0.105 0.000 2.427 236 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 236 V C 1.985 178.051 176.094 -0.047 0.000 1.051 236 V CA 1.544 63.750 62.300 -0.156 0.000 1.048 236 V CB -0.461 31.243 31.823 -0.197 0.000 0.666 236 V HN 0.683 nan 8.190 nan 0.000 0.456 237 L N 0.096 121.341 121.223 0.037 0.000 2.093 237 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 237 L C 2.452 179.442 176.870 0.200 0.000 1.085 237 L CA 1.411 56.345 54.840 0.157 0.000 0.755 237 L CB -0.819 41.401 42.059 0.269 0.000 0.904 237 L HN 0.356 nan 8.230 nan 0.000 0.435 238 N N 0.219 118.988 118.700 0.114 0.000 2.120 238 N HA -0.165 4.575 4.740 -0.001 0.000 0.188 238 N C 1.871 177.421 175.510 0.066 0.000 1.024 238 N CA 1.481 54.582 53.050 0.085 0.000 0.852 238 N CB -0.245 38.274 38.487 0.054 0.000 1.003 238 N HN 0.294 nan 8.380 nan 0.000 0.424 239 M N 0.043 119.660 119.600 0.028 0.000 2.132 239 M HA -0.024 4.455 4.480 -0.001 0.000 0.263 239 M C 2.177 178.506 176.300 0.049 0.000 1.065 239 M CA 1.345 56.653 55.300 0.014 0.000 1.122 239 M CB -0.216 32.354 32.600 -0.049 0.000 1.365 239 M HN 0.143 nan 8.290 nan 0.000 0.411 240 A N 0.594 123.449 122.820 0.059 0.000 1.883 240 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 240 A C 2.387 180.067 177.584 0.161 0.000 1.186 240 A CA 2.100 54.180 52.037 0.072 0.000 0.624 240 A CB -1.089 17.887 19.000 -0.040 0.000 0.822 240 A HN 0.499 nan 8.150 nan 0.000 0.444 241 A N -0.478 122.478 122.820 0.225 0.000 1.972 241 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 241 A C 1.748 179.383 177.584 0.084 0.000 1.169 241 A CA 1.572 53.709 52.037 0.166 0.000 0.635 241 A CB -0.429 18.636 19.000 0.108 0.000 0.810 241 A HN 0.633 nan 8.150 nan 0.000 0.446 242 E N 0.167 120.408 120.200 0.069 0.000 2.463 242 E HA 0.003 4.353 4.350 -0.001 0.000 0.191 242 E C -0.487 176.137 176.600 0.040 0.000 1.083 242 E CA -0.182 56.244 56.400 0.044 0.000 0.872 242 E CB -0.062 29.659 29.700 0.035 0.000 0.966 242 E HN 0.508 nan 8.360 nan 0.000 0.491 243 N N 1.584 120.314 118.700 0.050 0.000 2.725 243 N HA -0.243 4.497 4.740 -0.001 0.000 0.251 243 N C -0.626 174.903 175.510 0.032 0.000 1.031 243 N CA 0.634 53.707 53.050 0.038 0.000 0.720 243 N CB -2.018 36.486 38.487 0.029 0.000 0.930 243 N HN 0.384 nan 8.380 nan 0.000 0.543 244 N N 1.440 120.164 118.700 0.040 0.000 2.412 244 N HA 0.028 4.767 4.740 -0.001 0.000 0.258 244 N C -0.725 174.802 175.510 0.028 0.000 1.236 244 N CA -0.974 52.103 53.050 0.045 0.000 0.882 244 N CB 0.852 39.383 38.487 0.075 0.000 1.066 244 N HN 0.051 nan 8.380 nan 0.000 0.465 245 P HA -0.106 nan 4.420 nan 0.000 0.225 245 P C -0.297 176.977 177.300 -0.043 0.000 1.148 245 P CA 1.104 64.199 63.100 -0.009 0.000 0.779 245 P CB 0.238 31.934 31.700 -0.007 0.000 0.780 246 N N -0.332 118.329 118.700 -0.064 0.000 2.270 246 N HA 0.134 4.873 4.740 -0.001 0.000 0.198 246 N C 0.476 175.858 175.510 -0.213 0.000 1.117 246 N CA 0.180 53.106 53.050 -0.206 0.000 0.845 246 N CB 0.713 38.964 38.487 -0.394 0.000 0.980 246 N HN 0.279 nan 8.380 nan 0.000 0.486 247 I N 1.492 122.027 120.570 -0.059 0.000 2.404 247 I HA 0.244 4.413 4.170 -0.001 0.000 0.293 247 I C -0.187 175.907 176.117 -0.038 0.000 0.992 247 I CA -0.588 60.699 61.300 -0.022 0.000 1.149 247 I CB 1.484 39.506 38.000 0.036 0.000 1.315 247 I HN -0.368 nan 8.210 nan 0.000 0.446 248 K N 7.484 127.856 120.400 -0.046 0.000 2.292 248 K HA 0.648 4.968 4.320 -0.001 0.000 0.257 248 K C -0.793 175.783 176.600 -0.039 0.000 0.940 248 K CA -0.586 55.678 56.287 -0.038 0.000 0.811 248 K CB 2.747 35.224 32.500 -0.038 0.000 1.120 248 K HN 0.511 nan 8.250 nan 0.000 0.428 249 I N 1.986 122.534 120.570 -0.038 0.000 2.474 249 I HA 0.324 4.494 4.170 -0.001 0.000 0.294 249 I C -0.308 175.791 176.117 -0.031 0.000 1.005 249 I CA -0.842 60.427 61.300 -0.051 0.000 1.113 249 I CB 1.888 39.844 38.000 -0.073 0.000 1.289 249 I HN 0.438 nan 8.210 nan 0.000 0.436 250 N N 3.163 121.848 118.700 -0.024 0.000 2.264 250 N HA 0.724 5.464 4.740 -0.001 0.000 0.288 250 N C -0.281 175.228 175.510 -0.001 0.000 1.094 250 N CA 0.718 53.763 53.050 -0.008 0.000 0.817 250 N CB 2.313 40.801 38.487 0.003 0.000 1.604 250 N HN 0.940 nan 8.380 nan 0.000 0.473 251 G N 0.746 109.547 108.800 0.001 0.000 2.584 251 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.229 251 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.229 251 G C -0.626 174.269 174.900 -0.007 0.000 1.320 251 G CA -0.084 45.023 45.100 0.011 0.000 0.891 251 G HN 0.822 nan 8.290 nan 0.000 0.573 252 S N 0.085 115.789 115.700 0.006 0.000 3.530 252 S HA 0.515 4.985 4.470 -0.001 0.000 0.279 252 S C -0.066 174.485 174.600 -0.081 0.000 1.280 252 S CA 0.139 58.333 58.200 -0.011 0.000 0.946 252 S CB -0.778 62.434 63.200 0.021 0.000 1.501 252 S HN 1.349 nan 8.310 nan 0.000 0.498 253 V N 5.604 125.432 119.914 -0.142 0.000 2.577 253 V HA 0.596 4.715 4.120 -0.001 0.000 0.303 253 V C -0.035 176.012 176.094 -0.079 0.000 1.042 253 V CA -0.916 61.204 62.300 -0.300 0.000 0.872 253 V CB 1.817 33.382 31.823 -0.430 0.000 0.998 253 V HN 0.628 nan 8.190 nan 0.000 0.423 254 R N 3.659 124.150 120.500 -0.015 0.000 2.532 254 R HA 0.580 4.919 4.340 -0.001 0.000 0.297 254 R C -1.420 174.843 176.300 -0.061 0.000 0.984 254 R CA -0.879 55.230 56.100 0.014 0.000 0.884 254 R CB 1.897 32.183 30.300 -0.023 0.000 1.182 254 R HN 0.652 nan 8.270 nan 0.000 0.442 255 L N 5.914 126.995 121.223 -0.237 0.000 2.455 255 L HA 0.225 4.564 4.340 -0.001 0.000 0.272 255 L C -0.527 176.153 176.870 -0.317 0.000 1.174 255 L CA 0.403 54.850 54.840 -0.656 0.000 0.869 255 L CB 1.128 42.864 42.059 -0.539 0.000 1.130 255 L HN 0.473 nan 8.230 nan 0.000 0.474 256 V N 0.000 119.737 119.914 -0.295 0.000 2.409 256 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 256 V CA 0.000 62.209 62.300 -0.152 0.000 1.235 256 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 256 V HN 0.000 nan 8.190 nan 0.000 0.556