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 3a58_1_A DATA FIRST_RESID 76 DATA SEQUENCE NFLAEQYERD RKAIINCCFS RPDHKTGEPP NNYITHVRII EDSKFPSSRP DATA SEQUENCE PPDSKLENKK KRLLILSAKP NNAKLIQIHK ARENSDGSFQ IGRTWQLTEL DATA SEQUENCE VRVEKDLEIS EGFILTXSKK YYWETNSAKE RTVFIKSLIT LYIQTFEGHV DATA SEQUENCE PELVNWDLSL FYLDERSYQR AVITNRPGSV SPIKS 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 76 N HA 0.000 nan 4.740 nan 0.000 0.220 76 N C 0.000 175.540 175.510 0.049 0.000 1.280 76 N CA 0.000 53.071 53.050 0.035 0.000 0.885 76 N CB 0.000 38.502 38.487 0.025 0.000 1.341 77 F N -0.166 119.807 119.950 0.038 0.000 2.333 77 F HA 0.125 4.652 4.527 -0.000 0.000 0.300 77 F C 1.475 177.313 175.800 0.064 0.000 1.083 77 F CA 0.615 58.643 58.000 0.047 0.000 1.395 77 F CB -0.237 38.789 39.000 0.042 0.000 1.056 77 F HN -0.011 nan 8.300 nan 0.000 0.529 78 L N 0.647 121.439 121.223 -0.717 0.000 2.072 78 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 78 L C 3.014 179.811 176.870 -0.120 0.000 1.079 78 L CA 0.991 55.536 54.840 -0.490 0.000 0.752 78 L CB -1.115 40.625 42.059 -0.531 0.000 0.906 78 L HN 0.325 nan 8.230 nan 0.000 0.436 79 A N 0.192 122.954 122.820 -0.096 0.000 1.883 79 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 79 A C 2.163 179.800 177.584 0.089 0.000 1.186 79 A CA 1.678 53.715 52.037 -0.000 0.000 0.624 79 A CB -0.381 18.608 19.000 -0.020 0.000 0.822 79 A HN 0.409 nan 8.150 nan 0.000 0.444 80 E N -0.436 119.810 120.200 0.076 0.000 2.051 80 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 80 E C 2.070 178.743 176.600 0.122 0.000 0.991 80 E CA 1.605 58.066 56.400 0.101 0.000 0.799 80 E CB -0.631 29.133 29.700 0.107 0.000 0.748 80 E HN 0.731 nan 8.360 nan 0.000 0.449 81 Q N 0.358 120.237 119.800 0.131 0.000 2.061 81 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 81 Q C 2.071 178.174 176.000 0.172 0.000 0.984 81 Q CA 1.530 57.421 55.803 0.147 0.000 0.846 81 Q CB -0.669 28.159 28.738 0.150 0.000 0.902 81 Q HN 0.401 nan 8.270 nan 0.000 0.421 82 Y N 0.637 120.985 120.300 0.080 0.000 2.128 82 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 82 Y C 1.982 177.961 175.900 0.130 0.000 1.154 82 Y CA 2.096 60.283 58.100 0.146 0.000 1.149 82 Y CB 0.008 38.508 38.460 0.066 0.000 0.976 82 Y HN 0.164 nan 8.280 nan 0.000 0.505 83 E N 0.290 120.636 120.200 0.242 0.000 2.085 83 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 83 E C 2.308 178.914 176.600 0.009 0.000 0.994 83 E CA 1.380 57.853 56.400 0.121 0.000 0.801 83 E CB -0.478 29.294 29.700 0.120 0.000 0.743 83 E HN 0.496 nan 8.360 nan 0.000 0.453 84 R N 0.741 121.260 120.500 0.032 0.000 2.070 84 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 84 R C 1.784 178.062 176.300 -0.036 0.000 1.137 84 R CA 1.842 57.950 56.100 0.013 0.000 0.945 84 R CB -0.045 30.285 30.300 0.050 0.000 0.845 84 R HN 0.033 nan 8.270 nan 0.000 0.430 85 D N -0.094 120.267 120.400 -0.065 0.000 2.123 85 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 85 D C 1.911 177.941 176.300 -0.450 0.000 0.992 85 D CA 1.177 55.059 54.000 -0.197 0.000 0.833 85 D CB -0.266 40.377 40.800 -0.262 0.000 0.954 85 D HN 0.278 nan 8.370 nan 0.000 0.455 86 R N 1.236 121.441 120.500 -0.491 0.000 2.103 86 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 86 R C 2.201 178.218 176.300 -0.472 0.000 1.132 86 R CA 1.911 57.635 56.100 -0.627 0.000 0.925 86 R CB -0.146 29.879 30.300 -0.458 0.000 0.842 86 R HN 0.018 nan 8.270 nan 0.000 0.430 87 K N -0.273 119.974 120.400 -0.255 0.000 2.059 87 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 87 K C 1.948 178.482 176.600 -0.109 0.000 1.050 87 K CA 1.912 58.109 56.287 -0.151 0.000 0.927 87 K CB -0.293 32.163 32.500 -0.073 0.000 0.714 87 K HN 0.353 nan 8.250 nan 0.000 0.447 88 A N 1.114 123.896 122.820 -0.064 0.000 1.877 88 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 88 A C 2.135 179.771 177.584 0.086 0.000 1.186 88 A CA 1.670 53.744 52.037 0.061 0.000 0.620 88 A CB -0.583 18.540 19.000 0.206 0.000 0.822 88 A HN 0.374 nan 8.150 nan 0.000 0.443 89 I N -0.207 120.303 120.570 -0.099 0.000 2.179 89 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 89 I C 2.461 178.598 176.117 0.034 0.000 1.088 89 I CA 1.721 62.920 61.300 -0.169 0.000 1.357 89 I CB -0.252 37.433 38.000 -0.526 0.000 1.051 89 I HN 0.542 nan 8.210 nan 0.000 0.409 90 I N 0.706 121.215 120.570 -0.102 0.000 2.394 90 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 90 I C 2.038 178.193 176.117 0.064 0.000 1.136 90 I CA 1.586 62.917 61.300 0.052 0.000 1.425 90 I CB -0.258 37.669 38.000 -0.120 0.000 1.079 90 I HN 0.232 nan 8.210 nan 0.000 0.425 91 N N 1.058 119.766 118.700 0.014 0.000 2.223 91 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 91 N C 1.802 177.322 175.510 0.017 0.000 1.016 91 N CA 1.772 54.831 53.050 0.015 0.000 0.863 91 N CB -0.559 37.935 38.487 0.011 0.000 0.983 91 N HN 0.719 nan 8.380 nan 0.000 0.429 92 C N -3.282 116.038 119.300 0.033 0.000 3.228 92 C HA 0.499 4.959 4.460 -0.000 0.000 0.290 92 C C 1.743 176.686 174.990 -0.079 0.000 1.301 92 C CA -0.680 58.344 59.018 0.010 0.000 1.703 92 C CB -0.958 26.815 27.740 0.055 0.000 2.141 92 C HN 0.389 nan 8.230 nan 0.000 0.656 93 C N -1.383 117.819 119.300 -0.163 0.000 3.919 93 C HA 0.460 4.920 4.460 -0.000 0.000 0.422 93 C C 0.411 174.804 174.990 -0.995 0.000 1.533 93 C CA -0.116 58.568 59.018 -0.556 0.000 2.014 93 C CB -0.801 26.551 27.740 -0.647 0.000 2.967 93 C HN 0.517 nan 8.230 nan 0.000 0.692 94 F N 1.241 121.167 119.950 -0.039 0.000 2.733 94 F HA 0.236 4.763 4.527 0.000 0.000 0.380 94 F C 1.406 177.192 175.800 -0.024 0.000 1.324 94 F CA 0.127 58.116 58.000 -0.019 0.000 1.178 94 F CB 0.032 39.053 39.000 0.034 0.000 1.093 94 F HN 0.168 nan 8.300 nan 0.000 0.512 95 S N -1.131 114.585 115.700 0.026 0.000 3.313 95 S HA 0.349 4.819 4.470 -0.000 0.000 0.247 95 S C 0.672 175.254 174.600 -0.029 0.000 1.058 95 S CA -0.406 57.804 58.200 0.017 0.000 0.794 95 S CB 0.387 63.594 63.200 0.012 0.000 0.842 95 S HN 0.098 nan 8.310 nan 0.000 0.526 96 R N 3.012 123.466 120.500 -0.078 0.000 2.404 96 R HA 0.499 4.839 4.340 -0.000 0.000 0.291 96 R C -2.646 173.544 176.300 -0.184 0.000 1.025 96 R CA -2.124 53.905 56.100 -0.119 0.000 0.991 96 R CB 0.343 30.559 30.300 -0.140 0.000 1.053 96 R HN 0.384 nan 8.270 nan 0.000 0.479 97 P HA -0.099 nan 4.420 nan 0.000 0.267 97 P C -0.625 176.522 177.300 -0.255 0.000 1.200 97 P CA -0.079 62.930 63.100 -0.151 0.000 0.772 97 P CB 0.461 32.106 31.700 -0.091 0.000 0.855 98 D N 0.962 121.246 120.400 -0.194 0.000 2.583 98 D HA -0.144 4.496 4.640 -0.000 0.000 0.232 98 D C 1.367 177.563 176.300 -0.174 0.000 1.128 98 D CA 0.569 54.452 54.000 -0.195 0.000 0.859 98 D CB 0.274 41.012 40.800 -0.102 0.000 1.169 98 D HN 0.296 nan 8.370 nan 0.000 0.481 99 H N 3.776 122.819 119.070 -0.044 0.000 2.428 99 H HA -0.052 4.504 4.556 -0.000 0.000 0.296 99 H C 1.626 176.938 175.328 -0.027 0.000 1.062 99 H CA 0.830 56.858 56.048 -0.033 0.000 1.350 99 H CB 0.334 30.075 29.762 -0.035 0.000 1.403 99 H HN 0.423 nan 8.280 nan 0.000 0.533 100 K N 0.658 121.104 120.400 0.076 0.000 1.985 100 K HA -0.009 4.311 4.320 -0.000 0.000 0.210 100 K C 0.806 177.419 176.600 0.022 0.000 1.047 100 K CA 0.917 57.226 56.287 0.037 0.000 0.932 100 K CB -0.385 32.123 32.500 0.014 0.000 0.716 100 K HN 0.118 nan 8.250 nan 0.000 0.439 101 T N -0.720 113.837 114.554 0.005 0.000 2.893 101 T HA 0.352 4.702 4.350 -0.000 0.000 0.293 101 T C 0.915 175.607 174.700 -0.013 0.000 1.027 101 T CA -0.311 61.789 62.100 -0.000 0.000 0.988 101 T CB 2.018 70.884 68.868 -0.003 0.000 1.043 101 T HN 0.288 nan 8.240 nan 0.000 0.461 102 G N 1.533 110.329 108.800 -0.008 0.000 2.591 102 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 102 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 102 G C 0.528 175.412 174.900 -0.026 0.000 1.113 102 G CA 0.327 45.418 45.100 -0.016 0.000 0.740 102 G HN 0.871 nan 8.290 nan 0.000 0.569 103 E N 1.884 122.071 120.200 -0.023 0.000 2.694 103 E HA 0.043 4.393 4.350 -0.000 0.000 0.250 103 E C -2.172 174.409 176.600 -0.032 0.000 0.963 103 E CA -1.443 54.944 56.400 -0.021 0.000 0.949 103 E CB -0.086 29.605 29.700 -0.016 0.000 0.911 103 E HN 0.175 nan 8.360 nan 0.000 0.500 104 P HA 0.035 nan 4.420 nan 0.000 0.268 104 P C -2.216 175.075 177.300 -0.015 0.000 1.208 104 P CA -0.886 62.203 63.100 -0.017 0.000 0.777 104 P CB -0.033 31.667 31.700 0.001 0.000 0.875 105 P HA 0.196 nan 4.420 nan 0.000 0.278 105 P C -0.212 177.145 177.300 0.094 0.000 1.258 105 P CA -0.429 62.666 63.100 -0.009 0.000 0.811 105 P CB 0.943 32.613 31.700 -0.049 0.000 1.063 106 N N 0.183 118.997 118.700 0.191 0.000 2.381 106 N HA 0.106 4.846 4.740 -0.000 0.000 0.254 106 N C -0.101 175.636 175.510 0.380 0.000 1.264 106 N CA -0.305 52.927 53.050 0.303 0.000 0.942 106 N CB 0.228 38.979 38.487 0.439 0.000 1.190 106 N HN 0.438 nan 8.380 nan 0.000 0.495 107 N N 0.476 119.299 118.700 0.205 0.000 2.422 107 N HA 0.062 4.802 4.740 -0.000 0.000 0.266 107 N C -1.033 174.453 175.510 -0.040 0.000 1.007 107 N CA -0.437 52.684 53.050 0.119 0.000 0.941 107 N CB 0.953 39.477 38.487 0.063 0.000 1.115 107 N HN 0.492 nan 8.380 nan 0.000 0.492 108 Y N 2.759 122.875 120.300 -0.307 0.000 2.597 108 Y HA 0.026 4.576 4.550 -0.000 0.000 0.336 108 Y C 0.435 176.187 175.900 -0.245 0.000 1.216 108 Y CA 0.552 58.320 58.100 -0.553 0.000 1.463 108 Y CB 0.448 38.608 38.460 -0.499 0.000 1.303 108 Y HN 0.541 nan 8.280 nan 0.000 0.576 109 I N 2.135 122.163 120.570 -0.902 0.000 3.873 109 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 109 I C 0.433 176.045 176.117 -0.842 0.000 1.186 109 I CA 0.459 61.406 61.300 -0.588 0.000 1.362 109 I CB 0.852 38.646 38.000 -0.342 0.000 1.432 109 I HN 0.670 nan 8.210 nan 0.000 0.454 110 T N -0.500 113.368 114.554 -1.144 0.000 2.686 110 T HA 0.332 4.682 4.350 -0.000 0.000 0.308 110 T C -2.026 172.513 174.700 -0.268 0.000 1.667 110 T CA -0.518 61.240 62.100 -0.571 0.000 0.987 110 T CB 1.132 69.945 68.868 -0.092 0.000 1.652 110 T HN 0.433 nan 8.240 nan 0.000 0.496 111 H N -0.928 118.139 119.070 -0.005 0.000 2.948 111 H HA 0.859 5.415 4.556 -0.000 0.000 0.315 111 H C -2.068 173.252 175.328 -0.014 0.000 1.360 111 H CA -0.763 55.267 56.048 -0.029 0.000 1.125 111 H CB 1.132 30.861 29.762 -0.054 0.000 1.844 111 H HN 0.709 nan 8.280 nan 0.000 0.529 112 V N 0.898 120.649 119.914 -0.273 0.000 2.950 112 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 112 V C -0.955 175.029 176.094 -0.183 0.000 1.297 112 V CA -0.704 61.387 62.300 -0.348 0.000 0.962 112 V CB 2.300 33.678 31.823 -0.742 0.000 1.081 112 V HN 0.876 nan 8.190 nan 0.000 0.432 113 R N 4.912 125.381 120.500 -0.051 0.000 2.441 113 R HA 0.736 5.076 4.340 -0.000 0.000 0.284 113 R C -0.402 175.870 176.300 -0.047 0.000 1.070 113 R CA -0.062 56.035 56.100 -0.005 0.000 1.047 113 R CB 1.139 31.485 30.300 0.078 0.000 1.016 113 R HN 0.747 nan 8.270 nan 0.000 0.477 114 I N -1.270 119.268 120.570 -0.055 0.000 2.994 114 I HA 0.533 4.703 4.170 -0.000 0.000 0.306 114 I C -0.833 175.304 176.117 0.033 0.000 1.195 114 I CA -1.192 60.084 61.300 -0.040 0.000 1.001 114 I CB 2.198 40.043 38.000 -0.258 0.000 1.244 114 I HN 0.419 nan 8.210 nan 0.000 0.437 115 I N 2.515 123.159 120.570 0.123 0.000 2.382 115 I HA 0.382 4.552 4.170 -0.000 0.000 0.286 115 I C -0.398 175.899 176.117 0.300 0.000 1.002 115 I CA -0.236 61.171 61.300 0.178 0.000 1.135 115 I CB 1.697 39.800 38.000 0.172 0.000 1.288 115 I HN 0.691 nan 8.210 nan 0.000 0.448 116 E N 5.462 125.856 120.200 0.323 0.000 2.204 116 E HA 0.209 4.559 4.350 -0.000 0.000 0.276 116 E C -1.304 175.473 176.600 0.295 0.000 0.974 116 E CA -0.663 56.004 56.400 0.444 0.000 0.815 116 E CB 1.588 31.600 29.700 0.520 0.000 1.119 116 E HN 0.428 nan 8.360 nan 0.000 0.393 117 D N 2.195 122.761 120.400 0.276 0.000 2.349 117 D HA 0.064 4.704 4.640 -0.000 0.000 0.232 117 D C 0.652 177.063 176.300 0.184 0.000 1.071 117 D CA -0.290 53.845 54.000 0.225 0.000 0.832 117 D CB 1.647 42.596 40.800 0.248 0.000 1.086 117 D HN 0.455 nan 8.370 nan 0.000 0.504 118 S N 3.662 119.446 115.700 0.140 0.000 2.423 118 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 118 S C 1.622 176.216 174.600 -0.010 0.000 1.014 118 S CA 0.677 58.926 58.200 0.082 0.000 0.965 118 S CB 0.081 63.324 63.200 0.071 0.000 0.785 118 S HN 0.519 nan 8.310 nan 0.000 0.495 119 K N 0.075 120.448 120.400 -0.045 0.000 2.243 119 K HA 0.154 4.474 4.320 -0.000 0.000 0.201 119 K C -0.667 175.477 176.600 -0.760 0.000 1.051 119 K CA 0.558 56.628 56.287 -0.362 0.000 0.970 119 K CB 0.108 32.410 32.500 -0.329 0.000 0.755 119 K HN 0.458 nan 8.250 nan 0.000 0.465 120 F N 0.816 120.756 119.950 -0.018 0.000 2.622 120 F HA 0.278 4.805 4.527 0.000 0.000 0.338 120 F C -1.947 173.824 175.800 -0.048 0.000 1.334 120 F CA -2.012 55.952 58.000 -0.060 0.000 1.179 120 F CB 1.670 40.602 39.000 -0.113 0.000 1.471 120 F HN -0.054 nan 8.300 nan 0.000 0.576 121 P HA -0.078 nan 4.420 nan 0.000 0.225 121 P C 0.887 178.163 177.300 -0.041 0.000 1.156 121 P CA 1.039 64.163 63.100 0.040 0.000 0.787 121 P CB 0.452 32.180 31.700 0.048 0.000 0.802 122 S N -1.646 114.028 115.700 -0.043 0.000 2.754 122 S HA 0.373 4.843 4.470 -0.000 0.000 0.247 122 S C 0.159 174.750 174.600 -0.015 0.000 1.031 122 S CA -0.289 57.858 58.200 -0.088 0.000 1.014 122 S CB -0.574 62.532 63.200 -0.157 0.000 0.918 122 S HN 0.205 nan 8.310 nan 0.000 0.519 123 S N 0.428 116.121 115.700 -0.011 0.000 2.567 123 S HA 0.510 4.980 4.470 -0.000 0.000 0.270 123 S C -0.850 173.390 174.600 -0.601 0.000 1.152 123 S CA -1.069 57.059 58.200 -0.121 0.000 0.835 123 S CB 1.097 64.265 63.200 -0.053 0.000 1.115 123 S HN 0.428 nan 8.310 nan 0.000 0.459 124 R N 2.126 122.105 120.500 -0.868 0.000 2.486 124 R HA 0.174 4.514 4.340 -0.000 0.000 0.303 124 R C -2.247 173.618 176.300 -0.725 0.000 0.958 124 R CA -0.665 54.687 56.100 -1.246 0.000 1.077 124 R CB -0.087 29.891 30.300 -0.537 0.000 0.921 124 R HN 0.494 nan 8.270 nan 0.000 0.406 125 P HA 0.202 nan 4.420 nan 0.000 0.278 125 P C -2.575 174.349 177.300 -0.627 0.000 1.238 125 P CA -1.537 61.104 63.100 -0.764 0.000 0.794 125 P CB 0.725 32.173 31.700 -0.420 0.000 0.955 126 P HA 0.133 nan 4.420 nan 0.000 0.269 126 P C -2.003 175.140 177.300 -0.262 0.000 1.215 126 P CA -1.277 61.570 63.100 -0.421 0.000 0.780 126 P CB -0.534 30.926 31.700 -0.401 0.000 0.898 127 P HA -0.165 nan 4.420 nan 0.000 0.220 127 P C 0.487 177.749 177.300 -0.064 0.000 1.144 127 P CA 1.564 64.610 63.100 -0.089 0.000 0.800 127 P CB -0.263 31.399 31.700 -0.063 0.000 0.772 128 D N -2.870 117.487 120.400 -0.072 0.000 2.368 128 D HA 0.054 4.694 4.640 -0.000 0.000 0.218 128 D C 0.190 176.485 176.300 -0.009 0.000 1.112 128 D CA -0.246 53.736 54.000 -0.031 0.000 0.834 128 D CB -0.526 40.262 40.800 -0.020 0.000 0.953 128 D HN -0.156 nan 8.370 nan 0.000 0.505 129 S N 1.162 116.844 115.700 -0.029 0.000 2.481 129 S HA 0.053 4.523 4.470 -0.000 0.000 0.282 129 S C 0.422 175.059 174.600 0.061 0.000 1.243 129 S CA -0.857 57.372 58.200 0.048 0.000 1.078 129 S CB 0.060 63.285 63.200 0.041 0.000 0.916 129 S HN 0.344 nan 8.310 nan 0.000 0.495 130 K N 4.219 124.663 120.400 0.075 0.000 2.485 130 K HA 0.039 4.359 4.320 -0.000 0.000 0.277 130 K C 1.104 177.744 176.600 0.067 0.000 0.990 130 K CA -0.581 55.743 56.287 0.061 0.000 0.994 130 K CB 0.275 32.808 32.500 0.055 0.000 0.906 130 K HN 0.460 nan 8.250 nan 0.000 0.488 131 L N 2.343 123.600 121.223 0.056 0.000 2.129 131 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 131 L C 1.601 178.510 176.870 0.064 0.000 1.087 131 L CA 1.881 56.758 54.840 0.060 0.000 0.757 131 L CB -0.605 41.484 42.059 0.050 0.000 0.896 131 L HN 0.799 nan 8.230 nan 0.000 0.434 132 E N -0.662 119.573 120.200 0.058 0.000 2.333 132 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 132 E C 1.785 178.424 176.600 0.066 0.000 1.007 132 E CA 1.112 57.545 56.400 0.055 0.000 0.845 132 E CB -0.310 29.417 29.700 0.045 0.000 0.766 132 E HN 0.670 nan 8.360 nan 0.000 0.507 133 N N -0.102 118.647 118.700 0.081 0.000 2.416 133 N HA -0.031 4.709 4.740 -0.000 0.000 0.177 133 N C -0.136 175.443 175.510 0.116 0.000 1.036 133 N CA 0.136 53.245 53.050 0.098 0.000 0.901 133 N CB 0.339 38.901 38.487 0.125 0.000 0.976 133 N HN -0.100 nan 8.380 nan 0.000 0.444 134 K N 1.771 122.238 120.400 0.113 0.000 2.270 134 K HA 0.228 4.548 4.320 -0.000 0.000 0.276 134 K C -0.312 176.359 176.600 0.119 0.000 1.023 134 K CA 0.356 56.719 56.287 0.127 0.000 0.955 134 K CB 1.045 33.614 32.500 0.116 0.000 0.975 134 K HN 0.027 nan 8.250 nan 0.000 0.471 135 K N 2.199 122.683 120.400 0.140 0.000 2.397 135 K HA 0.278 4.598 4.320 -0.000 0.000 0.253 135 K C -0.792 175.882 176.600 0.124 0.000 0.932 135 K CA -0.730 55.633 56.287 0.127 0.000 0.795 135 K CB 1.911 34.497 32.500 0.143 0.000 1.159 135 K HN 0.232 nan 8.250 nan 0.000 0.424 136 K N 3.307 123.766 120.400 0.099 0.000 2.262 136 K HA 0.317 4.637 4.320 -0.000 0.000 0.282 136 K C -0.142 176.507 176.600 0.082 0.000 1.066 136 K CA -0.477 55.865 56.287 0.091 0.000 0.901 136 K CB 0.808 33.359 32.500 0.085 0.000 1.089 136 K HN 0.284 nan 8.250 nan 0.000 0.476 137 R N 2.151 122.685 120.500 0.056 0.000 2.885 137 R HA 0.568 4.908 4.340 -0.000 0.000 0.260 137 R C -1.085 175.203 176.300 -0.020 0.000 1.107 137 R CA -1.135 54.983 56.100 0.030 0.000 0.978 137 R CB 0.757 31.055 30.300 -0.002 0.000 1.227 137 R HN 0.259 nan 8.270 nan 0.000 0.473 138 L N 0.517 121.717 121.223 -0.039 0.000 2.350 138 L HA 0.577 4.917 4.340 -0.000 0.000 0.260 138 L C -0.788 175.990 176.870 -0.153 0.000 1.015 138 L CA -0.426 54.363 54.840 -0.086 0.000 0.821 138 L CB 1.704 43.737 42.059 -0.042 0.000 1.370 138 L HN 0.278 nan 8.230 nan 0.000 0.416 139 L N 3.183 124.278 121.223 -0.214 0.000 2.325 139 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 139 L C -0.946 175.897 176.870 -0.045 0.000 1.004 139 L CA -0.607 54.122 54.840 -0.184 0.000 0.823 139 L CB 1.914 43.756 42.059 -0.361 0.000 1.236 139 L HN 0.531 nan 8.230 nan 0.000 0.415 140 I N 3.524 124.144 120.570 0.083 0.000 2.509 140 I HA 0.541 4.711 4.170 -0.000 0.000 0.293 140 I C -1.413 174.773 176.117 0.114 0.000 1.020 140 I CA -0.284 61.080 61.300 0.108 0.000 1.088 140 I CB 1.741 39.823 38.000 0.137 0.000 1.267 140 I HN 0.400 nan 8.210 nan 0.000 0.430 141 L N 6.786 127.984 121.223 -0.043 0.000 2.307 141 L HA 0.776 5.116 4.340 -0.000 0.000 0.284 141 L C -0.161 176.586 176.870 -0.205 0.000 1.023 141 L CA -0.403 54.386 54.840 -0.084 0.000 0.810 141 L CB 1.642 43.646 42.059 -0.092 0.000 1.231 141 L HN 0.917 nan 8.230 nan 0.000 0.423 142 S N 1.603 117.260 115.700 -0.070 0.000 2.618 142 S HA 0.912 5.382 4.470 -0.000 0.000 0.277 142 S C -0.872 173.738 174.600 0.017 0.000 1.138 142 S CA -0.812 57.353 58.200 -0.059 0.000 0.844 142 S CB 2.206 65.488 63.200 0.137 0.000 1.127 142 S HN 0.695 nan 8.310 nan 0.000 0.474 143 A N 1.326 124.159 122.820 0.021 0.000 2.355 143 A HA 0.798 5.118 4.320 -0.000 0.000 0.324 143 A C -0.372 177.258 177.584 0.077 0.000 1.117 143 A CA -0.888 51.162 52.037 0.022 0.000 0.785 143 A CB 0.820 19.806 19.000 -0.023 0.000 1.254 143 A HN 0.643 nan 8.150 nan 0.000 0.453 144 K N 1.517 121.956 120.400 0.065 0.000 2.355 144 K HA 0.154 4.474 4.320 -0.000 0.000 0.270 144 K C -1.801 174.832 176.600 0.055 0.000 1.003 144 K CA -1.575 54.756 56.287 0.073 0.000 0.957 144 K CB 0.512 33.044 32.500 0.054 0.000 0.939 144 K HN 0.309 nan 8.250 nan 0.000 0.482 145 P HA -0.224 nan 4.420 nan 0.000 0.215 145 P C 0.690 178.006 177.300 0.026 0.000 1.157 145 P CA 1.773 64.899 63.100 0.044 0.000 0.874 145 P CB 0.071 31.795 31.700 0.040 0.000 0.790 146 N N -1.464 117.250 118.700 0.022 0.000 2.051 146 N HA -0.127 4.613 4.740 -0.000 0.000 0.192 146 N C 0.796 176.310 175.510 0.006 0.000 1.049 146 N CA 0.641 53.699 53.050 0.013 0.000 0.845 146 N CB -0.857 37.638 38.487 0.014 0.000 1.031 146 N HN -0.037 nan 8.380 nan 0.000 0.425 147 N N -0.395 118.309 118.700 0.006 0.000 2.425 147 N HA 0.361 5.101 4.740 -0.000 0.000 0.268 147 N C -0.408 175.091 175.510 -0.018 0.000 0.991 147 N CA -0.407 52.639 53.050 -0.007 0.000 0.931 147 N CB 1.558 40.042 38.487 -0.004 0.000 1.130 147 N HN 0.412 nan 8.380 nan 0.000 0.493 148 A N 3.565 126.364 122.820 -0.035 0.000 2.238 148 A HA 0.062 4.382 4.320 -0.000 0.000 0.208 148 A C 1.358 178.884 177.584 -0.097 0.000 1.177 148 A CA 0.684 52.688 52.037 -0.055 0.000 0.804 148 A CB -0.073 18.895 19.000 -0.053 0.000 0.823 148 A HN 0.522 nan 8.150 nan 0.000 0.482 149 K N -0.445 119.896 120.400 -0.100 0.000 2.358 149 K HA 0.293 4.613 4.320 -0.000 0.000 0.197 149 K C -0.087 176.427 176.600 -0.144 0.000 1.025 149 K CA 0.233 56.422 56.287 -0.164 0.000 1.104 149 K CB 0.234 32.655 32.500 -0.132 0.000 0.855 149 K HN 0.443 nan 8.250 nan 0.000 0.531 150 L N 2.886 124.067 121.223 -0.070 0.000 2.475 150 L HA 0.303 4.643 4.340 -0.000 0.000 0.253 150 L C 0.025 176.881 176.870 -0.023 0.000 1.137 150 L CA -0.903 53.924 54.840 -0.022 0.000 1.058 150 L CB -0.206 41.862 42.059 0.014 0.000 1.382 150 L HN -0.042 nan 8.230 nan 0.000 0.416 151 I N -0.340 120.194 120.570 -0.060 0.000 2.577 151 I HA 0.465 4.635 4.170 -0.000 0.000 0.300 151 I C -0.286 175.822 176.117 -0.014 0.000 0.990 151 I CA 0.092 61.361 61.300 -0.052 0.000 1.283 151 I CB 1.168 39.100 38.000 -0.113 0.000 1.411 151 I HN 0.409 nan 8.210 nan 0.000 0.515 152 Q N 5.139 124.913 119.800 -0.044 0.000 2.423 152 Q HA 0.650 4.990 4.340 -0.000 0.000 0.278 152 Q C -1.359 174.501 176.000 -0.233 0.000 1.097 152 Q CA -0.845 54.885 55.803 -0.122 0.000 0.809 152 Q CB 2.842 31.456 28.738 -0.207 0.000 1.391 152 Q HN 0.652 nan 8.270 nan 0.000 0.428 153 I N 2.083 122.570 120.570 -0.138 0.000 2.354 153 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 153 I C -0.557 175.560 176.117 -0.000 0.000 0.989 153 I CA -0.661 60.639 61.300 0.001 0.000 1.188 153 I CB 0.845 38.953 38.000 0.180 0.000 1.342 153 I HN 0.405 nan 8.210 nan 0.000 0.457 154 H N 5.585 124.803 119.070 0.247 0.000 2.495 154 H HA 0.369 4.925 4.556 -0.000 0.000 0.348 154 H C -0.831 174.600 175.328 0.172 0.000 1.113 154 H CA -0.879 55.294 56.048 0.208 0.000 1.195 154 H CB 2.439 32.315 29.762 0.190 0.000 1.521 154 H HN 0.426 nan 8.280 nan 0.000 0.509 155 K N 2.145 122.707 120.400 0.270 0.000 2.240 155 K HA 0.613 4.933 4.320 -0.000 0.000 0.271 155 K C -1.055 175.613 176.600 0.115 0.000 1.018 155 K CA -0.538 55.842 56.287 0.155 0.000 0.874 155 K CB 0.741 33.357 32.500 0.194 0.000 1.098 155 K HN 0.726 nan 8.250 nan 0.000 0.458 156 A N 4.183 127.056 122.820 0.088 0.000 2.386 156 A HA 0.640 4.960 4.320 -0.000 0.000 0.308 156 A C -1.169 176.499 177.584 0.139 0.000 1.128 156 A CA -0.899 51.209 52.037 0.118 0.000 0.789 156 A CB 1.387 20.466 19.000 0.132 0.000 1.325 156 A HN 0.824 nan 8.150 nan 0.000 0.437 157 R N 0.622 121.225 120.500 0.171 0.000 2.561 157 R HA 0.414 4.754 4.340 -0.000 0.000 0.297 157 R C -0.912 175.488 176.300 0.165 0.000 0.969 157 R CA -0.342 55.846 56.100 0.146 0.000 0.879 157 R CB 1.445 31.796 30.300 0.085 0.000 1.178 157 R HN 0.873 nan 8.270 nan 0.000 0.445 158 E N 4.323 124.590 120.200 0.113 0.000 2.229 158 E HA 0.106 4.456 4.350 -0.000 0.000 0.283 158 E C -0.764 175.729 176.600 -0.179 0.000 1.030 158 E CA -0.538 55.746 56.400 -0.193 0.000 0.836 158 E CB 0.709 30.279 29.700 -0.216 0.000 1.068 158 E HN 0.673 nan 8.360 nan 0.000 0.401 159 N N 2.182 120.738 118.700 -0.241 0.000 2.502 159 N HA 0.223 4.963 4.740 -0.000 0.000 0.280 159 N C -0.157 175.252 175.510 -0.169 0.000 1.223 159 N CA -0.766 52.196 53.050 -0.147 0.000 0.966 159 N CB 0.970 39.395 38.487 -0.104 0.000 1.203 159 N HN 0.444 nan 8.380 nan 0.000 0.565 160 S N -0.966 114.670 115.700 -0.107 0.000 2.614 160 S HA -0.072 4.398 4.470 -0.000 0.000 0.251 160 S C 0.524 175.056 174.600 -0.114 0.000 1.388 160 S CA 0.659 58.802 58.200 -0.095 0.000 0.973 160 S CB -0.139 63.025 63.200 -0.061 0.000 0.926 160 S HN 1.057 nan 8.310 nan 0.000 0.580 161 D N -2.030 118.316 120.400 -0.091 0.000 3.006 161 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 161 D C 0.925 177.154 176.300 -0.118 0.000 1.116 161 D CA 2.401 56.350 54.000 -0.086 0.000 0.998 161 D CB -1.692 39.064 40.800 -0.072 0.000 1.124 161 D HN 1.982 nan 8.370 nan 0.000 0.413 162 G N -1.321 107.373 108.800 -0.177 0.000 2.184 162 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 162 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 162 G C 0.332 174.980 174.900 -0.421 0.000 0.975 162 G CA 1.008 45.954 45.100 -0.257 0.000 0.642 162 G HN 1.214 nan 8.290 nan 0.000 0.536 163 S N -0.804 114.680 115.700 -0.360 0.000 2.632 163 S HA 0.803 5.273 4.470 -0.000 0.000 0.267 163 S C -0.149 174.109 174.600 -0.571 0.000 1.276 163 S CA -0.419 57.591 58.200 -0.317 0.000 0.998 163 S CB 0.467 63.587 63.200 -0.133 0.000 0.953 163 S HN 0.375 nan 8.310 nan 0.000 0.547 164 F N 1.093 121.024 119.950 -0.033 0.000 2.522 164 F HA 0.465 4.992 4.527 -0.000 0.000 0.324 164 F C 0.325 176.106 175.800 -0.032 0.000 1.077 164 F CA -0.649 57.335 58.000 -0.027 0.000 0.944 164 F CB 1.892 40.879 39.000 -0.020 0.000 1.175 164 F HN 0.489 nan 8.300 nan 0.000 0.468 165 Q N 4.751 124.644 119.800 0.155 0.000 2.363 165 Q HA 0.468 4.808 4.340 -0.000 0.000 0.265 165 Q C -0.897 175.149 176.000 0.077 0.000 1.032 165 Q CA -0.709 55.138 55.803 0.073 0.000 0.746 165 Q CB 1.306 30.065 28.738 0.035 0.000 1.237 165 Q HN 0.793 nan 8.270 nan 0.000 0.475 166 I N 1.470 122.062 120.570 0.036 0.000 2.471 166 I HA 0.536 4.706 4.170 -0.000 0.000 0.286 166 I C 0.252 176.383 176.117 0.024 0.000 1.079 166 I CA -0.108 61.209 61.300 0.028 0.000 1.398 166 I CB 0.906 38.876 38.000 -0.050 0.000 1.403 166 I HN 0.625 nan 8.210 nan 0.000 0.530 167 G N 5.718 114.542 108.800 0.040 0.000 3.441 167 G HA2 0.264 4.224 3.960 -0.000 0.000 0.195 167 G HA3 0.264 4.224 3.960 -0.000 0.000 0.195 167 G C -0.068 174.814 174.900 -0.030 0.000 1.633 167 G CA -0.661 44.446 45.100 0.011 0.000 0.895 167 G HN 0.711 nan 8.290 nan 0.000 0.654 168 R N 0.076 120.515 120.500 -0.102 0.000 2.697 168 R HA 0.386 4.726 4.340 -0.000 0.000 0.265 168 R C -0.834 175.256 176.300 -0.350 0.000 1.009 168 R CA 0.606 56.517 56.100 -0.314 0.000 1.099 168 R CB -0.127 29.851 30.300 -0.537 0.000 0.965 168 R HN 0.322 nan 8.270 nan 0.000 0.428 169 T N 4.164 118.452 114.554 -0.443 0.000 2.912 169 T HA 0.509 4.859 4.350 -0.000 0.000 0.299 169 T C -1.174 173.355 174.700 -0.285 0.000 1.052 169 T CA -0.548 61.430 62.100 -0.204 0.000 0.996 169 T CB 0.707 69.609 68.868 0.057 0.000 1.070 169 T HN 0.436 nan 8.240 nan 0.000 0.465 170 W N 0.915 122.219 121.300 0.006 0.000 2.902 170 W HA 0.523 5.183 4.660 0.000 0.000 0.346 170 W C -0.399 176.124 176.519 0.007 0.000 1.139 170 W CA -0.744 56.622 57.345 0.035 0.000 1.139 170 W CB 1.875 31.376 29.460 0.068 0.000 1.439 170 W HN 0.377 nan 8.180 nan 0.000 0.558 171 Q N 1.135 121.120 119.800 0.308 0.000 2.241 171 Q HA 0.260 4.600 4.340 -0.000 0.000 0.254 171 Q C 1.073 177.197 176.000 0.207 0.000 0.917 171 Q CA -0.238 55.682 55.803 0.194 0.000 0.919 171 Q CB 1.746 30.580 28.738 0.160 0.000 1.237 171 Q HN 0.408 nan 8.270 nan 0.000 0.434 172 L N 1.634 122.966 121.223 0.181 0.000 2.129 172 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 172 L C 1.479 178.515 176.870 0.277 0.000 1.087 172 L CA 2.226 57.200 54.840 0.224 0.000 0.757 172 L CB -0.417 41.751 42.059 0.182 0.000 0.896 172 L HN 0.934 nan 8.230 nan 0.000 0.434 173 T N -3.293 111.400 114.554 0.232 0.000 2.822 173 T HA -0.247 4.103 4.350 -0.000 0.000 0.270 173 T C 1.406 176.131 174.700 0.042 0.000 1.064 173 T CA 1.520 63.618 62.100 -0.002 0.000 1.131 173 T CB -0.438 68.426 68.868 -0.007 0.000 0.858 173 T HN 0.527 nan 8.240 nan 0.000 0.483 174 E N 0.773 121.050 120.200 0.128 0.000 2.347 174 E HA 0.153 4.503 4.350 -0.000 0.000 0.196 174 E C 0.764 177.433 176.600 0.115 0.000 1.008 174 E CA -0.096 56.384 56.400 0.133 0.000 0.852 174 E CB -0.124 29.704 29.700 0.213 0.000 0.783 174 E HN 0.468 nan 8.360 nan 0.000 0.505 175 L N 2.322 123.634 121.223 0.149 0.000 2.597 175 L HA -0.039 4.301 4.340 -0.000 0.000 0.271 175 L C 0.705 177.627 176.870 0.085 0.000 1.157 175 L CA 0.117 55.030 54.840 0.123 0.000 0.928 175 L CB 0.697 42.876 42.059 0.201 0.000 1.216 175 L HN 0.008 nan 8.230 nan 0.000 0.481 176 V N 4.848 124.780 119.914 0.030 0.000 3.570 176 V HA 0.198 4.318 4.120 -0.000 0.000 0.257 176 V C 0.582 176.660 176.094 -0.026 0.000 1.272 176 V CA 0.166 62.463 62.300 -0.005 0.000 1.079 176 V CB 0.389 32.217 31.823 0.009 0.000 0.829 176 V HN 0.776 nan 8.190 nan 0.000 0.454 177 R N -0.263 120.235 120.500 -0.004 0.000 2.594 177 R HA 0.603 4.943 4.340 -0.000 0.000 0.265 177 R C -2.318 174.021 176.300 0.065 0.000 1.070 177 R CA -0.282 55.832 56.100 0.022 0.000 0.909 177 R CB 2.494 32.818 30.300 0.039 0.000 1.243 177 R HN -0.052 nan 8.270 nan 0.000 0.455 178 V N 3.383 123.362 119.914 0.107 0.000 2.447 178 V HA 0.389 4.509 4.120 -0.000 0.000 0.292 178 V C -0.658 175.724 176.094 0.479 0.000 1.021 178 V CA -0.633 61.804 62.300 0.228 0.000 0.850 178 V CB 1.497 33.345 31.823 0.042 0.000 1.005 178 V HN 0.764 nan 8.190 nan 0.000 0.426 179 E N 4.208 124.670 120.200 0.437 0.000 2.199 179 E HA 0.424 4.774 4.350 -0.000 0.000 0.269 179 E C -0.900 175.779 176.600 0.132 0.000 0.899 179 E CA -0.829 55.732 56.400 0.267 0.000 0.772 179 E CB 1.851 31.613 29.700 0.103 0.000 1.155 179 E HN 0.562 nan 8.360 nan 0.000 0.408 180 K N 3.895 123.951 120.400 -0.574 0.000 2.201 180 K HA 0.074 4.394 4.320 -0.000 0.000 0.278 180 K C -0.747 175.639 176.600 -0.357 0.000 1.027 180 K CA -0.479 55.293 56.287 -0.860 0.000 0.909 180 K CB 1.058 32.373 32.500 -1.976 0.000 1.062 180 K HN 0.579 nan 8.250 nan 0.000 0.465 181 D N 5.128 125.446 120.400 -0.137 0.000 2.343 181 D HA 0.022 4.662 4.640 -0.000 0.000 0.255 181 D C 1.055 177.314 176.300 -0.068 0.000 1.187 181 D CA -0.061 53.926 54.000 -0.021 0.000 0.875 181 D CB 0.942 41.816 40.800 0.123 0.000 1.136 181 D HN 0.562 nan 8.370 nan 0.000 0.469 182 L N 3.078 124.259 121.223 -0.070 0.000 2.478 182 L HA -0.069 4.271 4.340 -0.000 0.000 0.223 182 L C 1.867 178.717 176.870 -0.033 0.000 1.140 182 L CA 0.496 55.291 54.840 -0.074 0.000 0.842 182 L CB 0.053 42.067 42.059 -0.076 0.000 0.953 182 L HN 0.383 nan 8.230 nan 0.000 0.452 183 E N 0.031 120.230 120.200 -0.002 0.000 2.175 183 E HA 0.153 4.503 4.350 -0.000 0.000 0.195 183 E C 0.411 177.029 176.600 0.030 0.000 0.934 183 E CA 0.356 56.760 56.400 0.008 0.000 0.870 183 E CB 0.337 30.040 29.700 0.005 0.000 0.838 183 E HN 0.209 nan 8.360 nan 0.000 0.474 184 I N 1.842 122.451 120.570 0.066 0.000 2.304 184 I HA 0.058 4.228 4.170 -0.000 0.000 0.291 184 I C 1.081 177.253 176.117 0.090 0.000 1.018 184 I CA 0.102 61.458 61.300 0.093 0.000 1.260 184 I CB 1.549 39.644 38.000 0.159 0.000 1.390 184 I HN -0.211 nan 8.210 nan 0.000 0.475 185 S N 3.570 119.316 115.700 0.076 0.000 2.537 185 S HA -0.099 4.371 4.470 -0.000 0.000 0.240 185 S C 1.126 175.796 174.600 0.117 0.000 0.981 185 S CA 0.937 59.182 58.200 0.075 0.000 0.948 185 S CB -0.249 62.988 63.200 0.060 0.000 0.759 185 S HN 0.658 nan 8.310 nan 0.000 0.531 186 E N 0.391 120.681 120.200 0.149 0.000 2.526 186 E HA 0.254 4.604 4.350 -0.000 0.000 0.208 186 E C 0.812 177.579 176.600 0.278 0.000 0.997 186 E CA -0.057 56.464 56.400 0.201 0.000 0.961 186 E CB 0.430 30.239 29.700 0.181 0.000 1.030 186 E HN 0.334 nan 8.360 nan 0.000 0.483 187 G N 0.931 109.860 108.800 0.215 0.000 2.400 187 G HA2 0.522 4.482 3.960 -0.000 0.000 0.301 187 G HA3 0.522 4.482 3.960 -0.000 0.000 0.301 187 G C -0.568 174.427 174.900 0.158 0.000 1.154 187 G CA -0.476 44.675 45.100 0.084 0.000 0.852 187 G HN 0.116 nan 8.290 nan 0.000 0.511 188 F N -0.531 119.236 119.950 -0.304 0.000 2.719 188 F HA 0.731 5.258 4.527 0.000 0.000 0.309 188 F C -1.373 174.320 175.800 -0.178 0.000 1.138 188 F CA -1.870 56.084 58.000 -0.076 0.000 0.943 188 F CB 1.219 40.365 39.000 0.244 0.000 1.304 188 F HN 0.395 nan 8.300 nan 0.000 0.445 189 I N 3.275 123.905 120.570 0.100 0.000 2.466 189 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 189 I C -1.123 175.099 176.117 0.175 0.000 1.026 189 I CA -0.769 60.521 61.300 -0.016 0.000 1.078 189 I CB 2.035 40.046 38.000 0.018 0.000 1.249 189 I HN 0.524 nan 8.210 nan 0.000 0.429 190 L N 5.195 126.495 121.223 0.129 0.000 2.334 190 L HA 0.662 5.002 4.340 -0.000 0.000 0.276 190 L C -0.072 176.856 176.870 0.096 0.000 1.014 190 L CA -0.360 54.592 54.840 0.187 0.000 0.815 190 L CB 2.110 44.344 42.059 0.291 0.000 1.268 190 L HN 0.604 nan 8.230 nan 0.000 0.428 194 K N 0.927 121.350 120.400 0.038 0.000 2.312 194 K HA 0.548 4.868 4.320 -0.000 0.000 0.236 194 K C -1.017 175.338 176.600 -0.410 0.000 1.079 194 K CA -0.764 55.388 56.287 -0.225 0.000 0.900 194 K CB 1.211 33.478 32.500 -0.388 0.000 1.297 194 K HN -0.074 nan 8.250 nan 0.000 0.498 195 K N 1.385 121.484 120.400 -0.502 0.000 2.213 195 K HA 0.278 4.598 4.320 -0.000 0.000 0.270 195 K C -1.633 174.563 176.600 -0.673 0.000 1.002 195 K CA -0.357 55.684 56.287 -0.410 0.000 0.868 195 K CB 0.558 32.930 32.500 -0.213 0.000 1.093 195 K HN 0.389 nan 8.250 nan 0.000 0.454 196 Y N 3.209 123.307 120.300 -0.337 0.000 2.326 196 Y HA 0.212 4.762 4.550 -0.000 0.000 0.331 196 Y C -0.742 174.683 175.900 -0.792 0.000 0.962 196 Y CA -0.993 56.678 58.100 -0.714 0.000 1.167 196 Y CB 1.030 38.692 38.460 -1.331 0.000 1.148 196 Y HN 0.483 nan 8.280 nan 0.000 0.463 197 Y N 3.669 123.610 120.300 -0.598 0.000 2.308 197 Y HA 0.489 5.039 4.550 -0.000 0.000 0.329 197 Y C -1.198 174.333 175.900 -0.616 0.000 1.111 197 Y CA -0.965 56.858 58.100 -0.462 0.000 1.179 197 Y CB 0.794 39.123 38.460 -0.219 0.000 1.201 197 Y HN 0.579 nan 8.280 nan 0.000 0.483 198 W N 4.062 124.888 121.300 -0.790 0.000 3.213 198 W HA 0.352 5.011 4.660 -0.000 0.000 0.318 198 W C -1.208 174.904 176.519 -0.678 0.000 1.248 198 W CA -1.107 55.885 57.345 -0.589 0.000 1.187 198 W CB 2.010 31.058 29.460 -0.687 0.000 1.403 198 W HN 0.520 nan 8.180 nan 0.000 0.556 199 E N 0.650 120.921 120.200 0.117 0.000 2.212 199 E HA 0.465 4.815 4.350 -0.000 0.000 0.268 199 E C -0.377 176.391 176.600 0.280 0.000 0.902 199 E CA -0.546 55.974 56.400 0.201 0.000 0.779 199 E CB 2.861 32.705 29.700 0.239 0.000 1.172 199 E HN -0.012 nan 8.360 nan 0.000 0.409 200 T N 1.269 116.022 114.554 0.331 0.000 2.847 200 T HA 0.096 4.446 4.350 -0.000 0.000 0.279 200 T C 1.126 175.924 174.700 0.164 0.000 0.984 200 T CA -0.497 61.743 62.100 0.234 0.000 0.988 200 T CB 0.511 69.505 68.868 0.210 0.000 1.040 200 T HN 0.365 nan 8.240 nan 0.000 0.528 201 N N 0.781 119.556 118.700 0.124 0.000 2.331 201 N HA -0.002 4.738 4.740 -0.000 0.000 0.180 201 N C 0.421 176.008 175.510 0.129 0.000 1.019 201 N CA 0.483 53.609 53.050 0.127 0.000 0.881 201 N CB 0.031 38.594 38.487 0.127 0.000 0.972 201 N HN 0.653 nan 8.380 nan 0.000 0.435 202 S N -2.043 113.724 115.700 0.113 0.000 2.564 202 S HA 0.713 5.183 4.470 -0.000 0.000 0.274 202 S C 0.763 175.417 174.600 0.090 0.000 1.124 202 S CA -0.381 57.881 58.200 0.104 0.000 0.869 202 S CB 2.085 65.343 63.200 0.097 0.000 1.105 202 S HN 0.090 nan 8.310 nan 0.000 0.472 203 A N 2.367 125.239 122.820 0.086 0.000 1.903 203 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 203 A C 2.089 179.708 177.584 0.058 0.000 1.191 203 A CA 1.938 54.022 52.037 0.079 0.000 0.638 203 A CB -0.898 18.140 19.000 0.064 0.000 0.823 203 A HN 0.773 nan 8.150 nan 0.000 0.451 204 K N -0.099 120.322 120.400 0.034 0.000 2.152 204 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 204 K C 1.817 178.414 176.600 -0.006 0.000 1.048 204 K CA 1.827 58.115 56.287 0.003 0.000 0.933 204 K CB -0.270 32.217 32.500 -0.021 0.000 0.721 204 K HN 0.741 nan 8.250 nan 0.000 0.447 205 E N -0.269 119.937 120.200 0.009 0.000 2.152 205 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 205 E C 2.168 178.786 176.600 0.031 0.000 0.983 205 E CA 0.497 56.901 56.400 0.006 0.000 0.818 205 E CB -0.027 29.681 29.700 0.013 0.000 0.758 205 E HN 0.228 nan 8.360 nan 0.000 0.467 206 R N 0.808 121.343 120.500 0.057 0.000 2.073 206 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 206 R C 2.115 178.434 176.300 0.033 0.000 1.134 206 R CA 1.919 58.050 56.100 0.052 0.000 0.952 206 R CB -0.269 30.114 30.300 0.139 0.000 0.850 206 R HN 0.067 nan 8.270 nan 0.000 0.433 207 T N 0.553 115.135 114.554 0.045 0.000 2.720 207 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 207 T C 1.870 176.532 174.700 -0.064 0.000 1.037 207 T CA 1.568 63.668 62.100 0.001 0.000 1.144 207 T CB -0.241 68.625 68.868 -0.004 0.000 0.864 207 T HN 0.053 nan 8.240 nan 0.000 0.444 208 V N 0.930 120.816 119.914 -0.047 0.000 2.307 208 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 208 V C 1.999 178.057 176.094 -0.059 0.000 1.045 208 V CA 1.484 63.742 62.300 -0.071 0.000 1.024 208 V CB -0.728 31.040 31.823 -0.091 0.000 0.651 208 V HN 0.402 nan 8.190 nan 0.000 0.449 209 F N 0.723 120.563 119.950 -0.184 0.000 2.075 209 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 209 F C 2.219 177.870 175.800 -0.249 0.000 1.113 209 F CA 1.653 59.525 58.000 -0.214 0.000 1.218 209 F CB -0.367 38.483 39.000 -0.252 0.000 0.984 209 F HN 0.017 nan 8.300 nan 0.000 0.472 210 I N 0.720 120.987 120.570 -0.504 0.000 2.264 210 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 210 I C 2.278 178.120 176.117 -0.458 0.000 1.111 210 I CA 1.414 62.309 61.300 -0.675 0.000 1.382 210 I CB -1.329 36.252 38.000 -0.698 0.000 1.060 210 I HN 0.269 nan 8.210 nan 0.000 0.418 211 K N 0.334 120.594 120.400 -0.232 0.000 2.057 211 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 211 K C 2.363 178.863 176.600 -0.165 0.000 1.049 211 K CA 1.548 57.799 56.287 -0.059 0.000 0.931 211 K CB -0.068 32.381 32.500 -0.085 0.000 0.714 211 K HN 0.167 nan 8.250 nan 0.000 0.440 212 S N 1.434 116.979 115.700 -0.257 0.000 2.348 212 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 212 S C 1.839 176.238 174.600 -0.336 0.000 1.033 212 S CA 1.079 59.126 58.200 -0.254 0.000 1.010 212 S CB -0.295 62.765 63.200 -0.233 0.000 0.891 212 S HN 0.170 nan 8.310 nan 0.000 0.442 213 L N 1.956 122.833 121.223 -0.576 0.000 2.012 213 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 213 L C 1.881 178.540 176.870 -0.351 0.000 1.073 213 L CA 1.712 56.234 54.840 -0.531 0.000 0.748 213 L CB -0.650 40.920 42.059 -0.814 0.000 0.891 213 L HN 0.228 nan 8.230 nan 0.000 0.431 214 I N -0.956 119.333 120.570 -0.468 0.000 2.202 214 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 214 I C 2.399 178.374 176.117 -0.236 0.000 1.091 214 I CA 1.577 62.586 61.300 -0.484 0.000 1.368 214 I CB -1.998 35.361 38.000 -1.069 0.000 1.058 214 I HN 0.270 nan 8.210 nan 0.000 0.410 215 T N 1.946 116.395 114.554 -0.174 0.000 2.684 215 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 215 T C 1.996 176.659 174.700 -0.061 0.000 1.036 215 T CA 1.414 63.476 62.100 -0.063 0.000 1.148 215 T CB -0.555 68.295 68.868 -0.029 0.000 0.863 215 T HN 0.168 nan 8.240 nan 0.000 0.436 216 L N 0.286 121.450 121.223 -0.099 0.000 1.971 216 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 216 L C 2.129 178.952 176.870 -0.078 0.000 1.072 216 L CA 1.828 56.604 54.840 -0.106 0.000 0.758 216 L CB -1.054 40.926 42.059 -0.132 0.000 0.889 216 L HN 0.345 nan 8.230 nan 0.000 0.433 217 Y N -0.254 119.962 120.300 -0.141 0.000 2.081 217 Y HA -0.329 4.221 4.550 -0.000 0.000 0.280 217 Y C 2.472 178.364 175.900 -0.012 0.000 1.163 217 Y CA 2.301 60.381 58.100 -0.033 0.000 1.135 217 Y CB -0.195 38.288 38.460 0.038 0.000 0.970 217 Y HN 0.240 nan 8.280 nan 0.000 0.498 218 I N -0.039 120.684 120.570 0.254 0.000 2.208 218 I HA -0.379 3.791 4.170 -0.000 0.000 0.245 218 I C 2.283 178.418 176.117 0.031 0.000 1.097 218 I CA 1.343 62.745 61.300 0.171 0.000 1.363 218 I CB -0.472 37.581 38.000 0.088 0.000 1.051 218 I HN 0.379 nan 8.210 nan 0.000 0.413 219 Q N 0.000 119.773 119.800 -0.045 0.000 2.167 219 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 219 Q C 2.243 178.130 176.000 -0.188 0.000 0.970 219 Q CA 1.757 57.501 55.803 -0.099 0.000 0.855 219 Q CB -0.637 28.040 28.738 -0.100 0.000 0.911 219 Q HN 0.499 nan 8.270 nan 0.000 0.438 220 T N -0.146 114.205 114.554 -0.338 0.000 2.942 220 T HA 0.027 4.377 4.350 -0.000 0.000 0.265 220 T C 0.526 174.803 174.700 -0.705 0.000 1.062 220 T CA 0.597 62.316 62.100 -0.636 0.000 1.139 220 T CB -0.061 68.151 68.868 -1.095 0.000 0.883 220 T HN 0.149 nan 8.240 nan 0.000 0.468 221 F N 1.759 121.596 119.950 -0.189 0.000 2.701 221 F HA 0.350 4.877 4.527 -0.000 0.000 0.315 221 F C 0.125 175.833 175.800 -0.153 0.000 1.277 221 F CA -0.892 57.008 58.000 -0.166 0.000 1.180 221 F CB -0.328 38.524 39.000 -0.247 0.000 1.273 221 F HN 0.028 nan 8.300 nan 0.000 0.532 222 E N 0.533 120.714 120.200 -0.032 0.000 2.183 222 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 222 E C 1.402 177.891 176.600 -0.184 0.000 1.364 222 E CA 0.527 56.852 56.400 -0.125 0.000 0.700 222 E CB -1.283 28.311 29.700 -0.175 0.000 1.106 222 E HN 0.967 nan 8.360 nan 0.000 0.347 223 G N -0.335 108.434 108.800 -0.052 0.000 2.196 223 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.268 223 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.268 223 G C 0.149 175.111 174.900 0.103 0.000 0.975 223 G CA 0.969 46.073 45.100 0.006 0.000 0.648 223 G HN 0.693 nan 8.290 nan 0.000 0.538 224 H N -0.794 118.389 119.070 0.189 0.000 2.597 224 H HA 0.542 5.098 4.556 -0.000 0.000 0.370 224 H C 0.559 176.038 175.328 0.252 0.000 1.281 224 H CA -0.069 56.100 56.048 0.202 0.000 1.422 224 H CB 1.461 31.370 29.762 0.244 0.000 1.524 224 H HN 0.672 nan 8.280 nan 0.000 0.607 225 V N -1.141 118.882 119.914 0.182 0.000 3.087 225 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 225 V C -2.947 172.929 176.094 -0.362 0.000 1.187 225 V CA -2.514 59.674 62.300 -0.187 0.000 0.999 225 V CB 1.902 33.690 31.823 -0.059 0.000 1.049 225 V HN 0.551 nan 8.190 nan 0.000 0.431 226 P HA 0.311 nan 4.420 nan 0.000 0.277 226 P C -0.686 176.545 177.300 -0.115 0.000 1.271 226 P CA -0.352 62.516 63.100 -0.386 0.000 0.795 226 P CB 0.454 31.884 31.700 -0.450 0.000 1.101 227 E N 0.405 120.587 120.200 -0.030 0.000 2.366 227 E HA 0.126 4.475 4.350 -0.000 0.000 0.266 227 E C -1.030 175.661 176.600 0.152 0.000 1.015 227 E CA -0.202 56.264 56.400 0.110 0.000 0.906 227 E CB -0.020 29.724 29.700 0.073 0.000 0.979 227 E HN 0.121 nan 8.360 nan 0.000 0.443 228 L N 5.365 126.742 121.223 0.257 0.000 2.296 228 L HA 0.370 4.710 4.340 -0.000 0.000 0.286 228 L C -0.773 176.207 176.870 0.183 0.000 1.023 228 L CA -0.725 54.225 54.840 0.184 0.000 0.812 228 L CB 1.662 43.706 42.059 -0.025 0.000 1.223 228 L HN 0.372 nan 8.230 nan 0.000 0.421 229 V N 4.376 124.443 119.914 0.254 0.000 2.483 229 V HA 0.461 4.580 4.120 -0.000 0.000 0.297 229 V C 0.079 176.058 176.094 -0.192 0.000 1.027 229 V CA -0.750 61.578 62.300 0.046 0.000 0.855 229 V CB 1.569 33.410 31.823 0.030 0.000 0.995 229 V HN 0.825 nan 8.190 nan 0.000 0.424 230 N N 1.768 120.356 118.700 -0.185 0.000 2.878 230 N HA -0.174 4.566 4.740 -0.000 0.000 0.247 230 N C -0.657 174.621 175.510 -0.387 0.000 1.021 230 N CA 1.160 54.032 53.050 -0.297 0.000 0.873 230 N CB -0.912 37.362 38.487 -0.354 0.000 1.128 230 N HN 0.759 nan 8.380 nan 0.000 0.571 231 W N 1.168 122.449 121.300 -0.032 0.000 2.449 231 W HA 0.359 5.019 4.660 -0.000 0.000 0.331 231 W C 0.774 177.218 176.519 -0.126 0.000 1.119 231 W CA -0.626 56.690 57.345 -0.049 0.000 1.240 231 W CB 0.537 30.056 29.460 0.099 0.000 1.251 231 W HN -0.071 nan 8.180 nan 0.000 0.576 232 D N 2.527 122.958 120.400 0.052 0.000 2.352 232 D HA 0.049 4.689 4.640 -0.000 0.000 0.245 232 D C 0.948 177.147 176.300 -0.168 0.000 1.224 232 D CA 0.164 54.121 54.000 -0.071 0.000 0.879 232 D CB 0.738 41.474 40.800 -0.106 0.000 1.057 232 D HN 0.431 nan 8.370 nan 0.000 0.491 233 L N 2.793 123.961 121.223 -0.092 0.000 2.197 233 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 233 L C 2.271 179.047 176.870 -0.157 0.000 1.095 233 L CA 1.450 56.251 54.840 -0.065 0.000 0.764 233 L CB -0.613 41.438 42.059 -0.014 0.000 0.897 233 L HN 0.464 nan 8.230 nan 0.000 0.436 234 S N -0.606 114.979 115.700 -0.192 0.000 2.507 234 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 234 S C 1.819 176.135 174.600 -0.473 0.000 0.988 234 S CA 0.519 58.583 58.200 -0.226 0.000 0.944 234 S CB -0.447 62.660 63.200 -0.154 0.000 0.762 234 S HN 0.403 nan 8.310 nan 0.000 0.526 235 L N -0.497 120.346 121.223 -0.633 0.000 2.131 235 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 235 L C 1.171 177.496 176.870 -0.907 0.000 1.092 235 L CA 1.193 55.513 54.840 -0.867 0.000 0.759 235 L CB -0.383 40.975 42.059 -1.167 0.000 0.903 235 L HN 0.349 nan 8.230 nan 0.000 0.435 236 F N -2.650 117.105 119.950 -0.325 0.000 2.639 236 F HA 0.214 4.741 4.527 -0.000 0.000 0.300 236 F C -0.127 175.628 175.800 -0.075 0.000 1.109 236 F CA -1.274 56.592 58.000 -0.224 0.000 1.335 236 F CB -0.823 38.080 39.000 -0.163 0.000 1.014 236 F HN -0.105 nan 8.300 nan 0.000 0.537 237 Y N -0.072 120.254 120.300 0.044 0.000 3.234 237 Y HA -0.207 4.343 4.550 -0.000 0.000 0.207 237 Y C -0.176 175.765 175.900 0.067 0.000 1.316 237 Y CA -0.516 57.605 58.100 0.034 0.000 1.309 237 Y CB -2.173 36.301 38.460 0.024 0.000 1.408 237 Y HN 0.104 nan 8.280 nan 0.000 0.544 238 L N -0.234 121.086 121.223 0.162 0.000 2.322 238 L HA 0.790 5.130 4.340 -0.000 0.000 0.252 238 L C -0.340 176.598 176.870 0.112 0.000 1.055 238 L CA -1.170 53.767 54.840 0.161 0.000 0.849 238 L CB 2.285 44.471 42.059 0.212 0.000 1.446 238 L HN 0.116 nan 8.230 nan 0.000 0.416 239 D N -2.583 117.892 120.400 0.125 0.000 2.626 239 D HA 0.218 4.858 4.640 -0.000 0.000 0.278 239 D C 0.247 176.629 176.300 0.137 0.000 1.211 239 D CA -0.633 53.424 54.000 0.096 0.000 0.903 239 D CB 0.793 41.638 40.800 0.074 0.000 1.408 239 D HN 0.278 nan 8.370 nan 0.000 0.454 240 E N -0.250 120.017 120.200 0.112 0.000 2.086 240 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 240 E C 1.749 178.447 176.600 0.164 0.000 1.012 240 E CA 1.524 58.014 56.400 0.151 0.000 0.812 240 E CB -0.154 29.605 29.700 0.098 0.000 0.743 240 E HN 0.462 nan 8.360 nan 0.000 0.453 241 R N 1.189 121.755 120.500 0.110 0.000 2.070 241 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 241 R C 2.474 178.828 176.300 0.091 0.000 1.138 241 R CA 2.498 58.649 56.100 0.085 0.000 0.936 241 R CB -0.972 29.365 30.300 0.062 0.000 0.839 241 R HN 0.214 nan 8.270 nan 0.000 0.429 242 S N -0.537 115.227 115.700 0.107 0.000 2.370 242 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 242 S C 2.079 176.757 174.600 0.128 0.000 1.033 242 S CA 1.237 59.501 58.200 0.107 0.000 1.011 242 S CB -1.019 62.251 63.200 0.117 0.000 0.852 242 S HN 0.511 nan 8.310 nan 0.000 0.457 243 Y N 2.898 123.231 120.300 0.056 0.000 2.097 243 Y HA -0.154 4.395 4.550 -0.000 0.000 0.282 243 Y C 2.662 178.585 175.900 0.038 0.000 1.152 243 Y CA 2.043 60.173 58.100 0.050 0.000 1.136 243 Y CB -0.751 37.744 38.460 0.059 0.000 0.975 243 Y HN 0.133 nan 8.280 nan 0.000 0.498 244 Q N 0.697 120.444 119.800 -0.088 0.000 2.112 244 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 244 Q C 2.281 178.186 176.000 -0.158 0.000 0.987 244 Q CA 2.153 57.855 55.803 -0.169 0.000 0.858 244 Q CB -0.540 28.190 28.738 -0.013 0.000 0.905 244 Q HN 0.595 nan 8.270 nan 0.000 0.420 245 R N -0.135 120.324 120.500 -0.067 0.000 2.092 245 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 245 R C 2.107 178.394 176.300 -0.021 0.000 1.119 245 R CA 1.146 57.229 56.100 -0.029 0.000 0.970 245 R CB -0.244 30.065 30.300 0.015 0.000 0.864 245 R HN 0.216 nan 8.270 nan 0.000 0.440 246 A N 1.337 124.137 122.820 -0.033 0.000 2.072 246 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 246 A C 1.079 178.615 177.584 -0.079 0.000 1.156 246 A CA -0.024 52.043 52.037 0.050 0.000 0.701 246 A CB -0.068 18.988 19.000 0.092 0.000 0.816 246 A HN 0.067 nan 8.150 nan 0.000 0.458 247 V N 1.229 120.955 119.914 -0.313 0.000 2.644 247 V HA -0.053 4.067 4.120 -0.000 0.000 0.305 247 V C 1.461 177.392 176.094 -0.272 0.000 1.053 247 V CA 0.575 62.658 62.300 -0.361 0.000 1.186 247 V CB -0.582 30.916 31.823 -0.542 0.000 0.895 247 V HN 0.535 nan 8.190 nan 0.000 0.490 248 I N 0.313 120.736 120.570 -0.246 0.000 3.334 248 I HA -0.064 4.105 4.170 -0.000 0.000 0.282 248 I C 1.820 177.826 176.117 -0.184 0.000 1.313 248 I CA 1.505 62.648 61.300 -0.262 0.000 1.396 248 I CB -0.377 37.508 38.000 -0.193 0.000 1.054 248 I HN 0.747 nan 8.210 nan 0.000 0.495 249 T N 1.285 115.744 114.554 -0.158 0.000 3.067 249 T HA -0.015 4.335 4.350 -0.000 0.000 0.257 249 T C 1.123 175.759 174.700 -0.106 0.000 1.105 249 T CA 0.550 62.585 62.100 -0.110 0.000 1.104 249 T CB -0.547 68.269 68.868 -0.086 0.000 0.925 249 T HN 0.458 nan 8.240 nan 0.000 0.498 250 N N 1.949 120.567 118.700 -0.136 0.000 3.091 250 N HA 0.105 4.845 4.740 -0.000 0.000 0.301 250 N C -0.734 174.719 175.510 -0.095 0.000 1.325 250 N CA -0.149 52.835 53.050 -0.110 0.000 1.143 250 N CB -0.250 38.162 38.487 -0.125 0.000 1.450 250 N HN 0.337 nan 8.380 nan 0.000 0.542 251 R N 0.136 120.585 120.500 -0.085 0.000 2.533 251 R HA 0.253 4.593 4.340 -0.000 0.000 0.288 251 R C -1.937 174.333 176.300 -0.049 0.000 1.039 251 R CA -1.589 54.469 56.100 -0.069 0.000 0.909 251 R CB 1.478 31.725 30.300 -0.088 0.000 1.195 251 R HN 0.059 nan 8.270 nan 0.000 0.438 252 P HA -0.244 nan 4.420 nan 0.000 0.219 252 P C 1.068 178.353 177.300 -0.025 0.000 1.161 252 P CA 1.744 64.829 63.100 -0.026 0.000 0.909 252 P CB 0.228 31.916 31.700 -0.019 0.000 0.793 253 G N -1.686 107.099 108.800 -0.025 0.000 3.042 253 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.212 253 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.212 253 G C 1.347 176.231 174.900 -0.026 0.000 1.166 253 G CA 0.555 45.642 45.100 -0.022 0.000 0.767 253 G HN 0.366 nan 8.290 nan 0.000 0.546 254 S N -0.353 115.325 115.700 -0.037 0.000 2.406 254 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 254 S C 0.754 175.334 174.600 -0.033 0.000 1.020 254 S CA 0.305 58.479 58.200 -0.042 0.000 0.965 254 S CB 0.057 63.219 63.200 -0.063 0.000 0.798 254 S HN -0.023 nan 8.310 nan 0.000 0.488 255 V N 3.531 123.428 119.914 -0.029 0.000 2.357 255 V HA 0.494 4.614 4.120 -0.000 0.000 0.284 255 V C 0.324 176.408 176.094 -0.016 0.000 1.018 255 V CA -0.689 61.598 62.300 -0.022 0.000 0.841 255 V CB 1.113 32.923 31.823 -0.022 0.000 0.991 255 V HN 0.572 nan 8.190 nan 0.000 0.437 256 S N 6.698 122.390 115.700 -0.012 0.000 2.580 256 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 256 S C -1.697 172.898 174.600 -0.008 0.000 1.329 256 S CA -0.825 57.370 58.200 -0.009 0.000 1.036 256 S CB 0.803 63.999 63.200 -0.006 0.000 0.919 256 S HN 0.692 nan 8.310 nan 0.000 0.515 257 P HA 0.403 nan 4.420 nan 0.000 0.276 257 P C -0.049 177.248 177.300 -0.005 0.000 1.252 257 P CA -0.756 62.341 63.100 -0.006 0.000 0.802 257 P CB 0.258 31.955 31.700 -0.005 0.000 1.035 258 I N -1.406 119.161 120.570 -0.004 0.000 3.394 258 I HA 0.530 4.699 4.170 -0.000 0.000 0.264 258 I C 0.510 176.625 176.117 -0.004 0.000 1.184 258 I CA -0.249 61.049 61.300 -0.004 0.000 0.890 258 I CB -0.537 37.461 38.000 -0.004 0.000 1.619 258 I HN 0.109 nan 8.210 nan 0.000 0.820 259 K N 0.250 120.648 120.400 -0.004 0.000 2.512 259 K HA 0.509 4.829 4.320 -0.000 0.000 0.263 259 K C -0.695 175.903 176.600 -0.003 0.000 0.966 259 K CA 0.228 56.513 56.287 -0.003 0.000 0.851 259 K CB 1.970 34.468 32.500 -0.003 0.000 1.395 259 K HN 1.105 nan 8.250 nan 0.000 0.440 260 S N 0.000 115.698 115.700 -0.003 0.000 2.498 260 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 260 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 260 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517