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_A 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 3.954 3.960 -0.011 0.000 0.244 79 G C 0.000 174.888 174.900 -0.020 0.000 0.946 79 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 80 P HA 0.027 nan 4.420 nan 0.000 0.217 80 P C 1.845 179.130 177.300 -0.025 0.000 1.148 80 P CA 1.923 64.999 63.100 -0.039 0.000 0.828 80 P CB -0.056 31.623 31.700 -0.035 0.000 0.783 81 G N -1.094 107.699 108.800 -0.012 0.000 2.572 81 G HA2 -0.084 3.870 3.960 -0.011 0.000 0.216 81 G HA3 -0.084 3.870 3.960 -0.011 0.000 0.216 81 G C 0.518 175.424 174.900 0.010 0.000 1.133 81 G CA -0.052 45.046 45.100 -0.004 0.000 0.791 81 G HN 0.223 nan 8.290 nan 0.000 0.538 82 S N 1.050 116.763 115.700 0.021 0.000 2.575 82 S HA 0.371 4.835 4.470 -0.011 0.000 0.295 82 S C 0.763 175.392 174.600 0.049 0.000 1.267 82 S CA -0.064 58.165 58.200 0.049 0.000 1.074 82 S CB 0.746 63.985 63.200 0.065 0.000 0.829 82 S HN 0.609 nan 8.310 nan 0.000 0.497 83 A N 4.436 127.300 122.820 0.074 0.000 2.488 83 A HA 0.468 4.781 4.320 -0.011 0.000 0.249 83 A C 0.523 178.178 177.584 0.118 0.000 1.083 83 A CA -0.115 51.965 52.037 0.072 0.000 0.768 83 A CB 0.081 19.168 19.000 0.144 0.000 1.017 83 A HN 0.680 nan 8.150 nan 0.000 0.496 84 T N 2.184 116.745 114.554 0.012 0.000 2.848 84 T HA 0.570 4.913 4.350 -0.011 0.000 0.285 84 T C -1.341 173.333 174.700 -0.044 0.000 0.995 84 T CA 0.019 62.169 62.100 0.083 0.000 0.970 84 T CB 0.686 69.582 68.868 0.046 0.000 0.976 84 T HN 0.437 nan 8.240 nan 0.000 0.441 85 Y N 2.007 122.395 120.300 0.147 0.000 2.446 85 Y HA 0.579 5.124 4.550 -0.008 0.000 0.345 85 Y C -0.189 175.817 175.900 0.177 0.000 0.984 85 Y CA -1.409 56.744 58.100 0.088 0.000 1.058 85 Y CB 1.292 39.771 38.460 0.032 0.000 1.220 85 Y HN 0.393 nan 8.280 nan 0.000 0.455 86 I N 3.917 124.590 120.570 0.172 0.000 2.359 86 I HA 0.263 4.427 4.170 -0.011 0.000 0.294 86 I C -0.850 175.317 176.117 0.083 0.000 0.987 86 I CA -1.136 60.292 61.300 0.214 0.000 1.225 86 I CB 0.450 38.514 38.000 0.107 0.000 1.366 86 I HN 0.403 nan 8.210 nan 0.000 0.466 87 F N 3.517 123.580 119.950 0.189 0.000 2.427 87 F HA 0.630 5.149 4.527 -0.013 0.000 0.346 87 F C 1.036 176.862 175.800 0.043 0.000 1.120 87 F CA -0.468 57.616 58.000 0.141 0.000 1.033 87 F CB 1.628 40.763 39.000 0.225 0.000 1.126 87 F HN 0.522 nan 8.300 nan 0.000 0.462 88 G N 2.080 110.973 108.800 0.154 0.000 2.557 88 G HA2 0.247 4.200 3.960 -0.011 0.000 0.292 88 G HA3 0.247 4.200 3.960 -0.011 0.000 0.292 88 G C 0.761 175.700 174.900 0.065 0.000 1.237 88 G CA -0.662 44.486 45.100 0.079 0.000 0.978 88 G HN 0.754 nan 8.290 nan 0.000 0.498 89 K N -1.318 119.101 120.400 0.032 0.000 2.209 89 K HA -0.040 4.274 4.320 -0.011 0.000 0.204 89 K C 1.955 178.573 176.600 0.029 0.000 1.048 89 K CA 1.816 58.114 56.287 0.018 0.000 0.940 89 K CB -0.162 32.343 32.500 0.008 0.000 0.729 89 K HN 0.184 nan 8.250 nan 0.000 0.451 90 S N 0.462 116.186 115.700 0.039 0.000 2.522 90 S HA 0.158 4.622 4.470 -0.011 0.000 0.227 90 S C 0.664 175.301 174.600 0.061 0.000 0.986 90 S CA 0.472 58.696 58.200 0.040 0.000 0.929 90 S CB -0.114 63.105 63.200 0.032 0.000 0.769 90 S HN 0.785 nan 8.310 nan 0.000 0.529 91 G N -0.136 108.722 108.800 0.097 0.000 2.733 91 G HA2 0.296 4.249 3.960 -0.011 0.000 0.686 91 G HA3 0.296 4.249 3.960 -0.011 0.000 0.686 91 G C -0.298 174.709 174.900 0.179 0.000 1.373 91 G CA -0.716 44.479 45.100 0.158 0.000 0.838 91 G HN 0.785 nan 8.290 nan 0.000 0.588 92 G N -1.290 107.692 108.800 0.303 0.000 2.663 92 G HA2 0.875 4.829 3.960 -0.011 0.000 0.299 92 G HA3 0.875 4.829 3.960 -0.011 0.000 0.299 92 G C -1.802 173.297 174.900 0.332 0.000 1.372 92 G CA -0.094 45.146 45.100 0.234 0.000 0.781 92 G HN 1.778 nan 8.290 nan 0.000 0.491 93 L N -0.280 121.070 121.223 0.212 0.000 2.493 93 L HA 0.703 5.037 4.340 -0.011 0.000 0.265 93 L C -1.187 175.745 176.870 0.102 0.000 0.954 93 L CA -0.519 54.438 54.840 0.195 0.000 0.844 93 L CB 2.021 44.135 42.059 0.092 0.000 1.302 93 L HN 0.496 nan 8.230 nan 0.000 0.405 94 I N 5.160 125.794 120.570 0.106 0.000 2.362 94 I HA 0.444 4.608 4.170 -0.011 0.000 0.289 94 I C -1.124 174.985 176.117 -0.012 0.000 0.994 94 I CA -0.662 60.626 61.300 -0.020 0.000 1.158 94 I CB 1.763 39.691 38.000 -0.120 0.000 1.315 94 I HN 0.391 nan 8.210 nan 0.000 0.451 95 L N 8.195 129.404 121.223 -0.024 0.000 2.342 95 L HA 0.415 4.749 4.340 -0.011 0.000 0.276 95 L C -1.323 175.529 176.870 -0.029 0.000 0.997 95 L CA -0.429 54.397 54.840 -0.024 0.000 0.838 95 L CB 1.082 43.124 42.059 -0.028 0.000 1.224 95 L HN 0.423 nan 8.230 nan 0.000 0.416 96 Y N 3.867 124.062 120.300 -0.176 0.000 2.341 96 Y HA 0.569 5.123 4.550 0.007 0.000 0.340 96 Y C -0.397 175.344 175.900 -0.264 0.000 0.997 96 Y CA -0.204 57.741 58.100 -0.259 0.000 1.149 96 Y CB 1.096 39.325 38.460 -0.386 0.000 1.171 96 Y HN 0.643 nan 8.280 nan 0.000 0.494 97 T N 7.019 121.097 114.554 -0.794 0.000 2.788 97 T HA 0.127 4.470 4.350 -0.011 0.000 0.296 97 T C -0.555 173.699 174.700 -0.744 0.000 1.009 97 T CA -0.534 61.246 62.100 -0.533 0.000 0.949 97 T CB 0.204 68.925 68.868 -0.246 0.000 0.946 97 T HN 0.547 nan 8.240 nan 0.000 0.453 98 W N 4.209 125.207 121.300 -0.504 0.000 2.257 98 W HA 0.129 4.777 4.660 -0.020 0.000 0.337 98 W C -2.214 174.194 176.519 -0.185 0.000 1.321 98 W CA -1.805 55.371 57.345 -0.281 0.000 1.267 98 W CB -0.216 29.216 29.460 -0.047 0.000 1.187 98 W HN 0.419 nan 8.180 nan 0.000 0.565 99 P HA -0.036 nan 4.420 nan 0.000 0.265 99 P C 0.595 177.947 177.300 0.088 0.000 1.187 99 P CA 0.587 63.725 63.100 0.063 0.000 0.766 99 P CB 0.516 32.257 31.700 0.068 0.000 0.820 100 A N 3.519 126.365 122.820 0.043 0.000 1.903 100 A HA -0.307 4.007 4.320 -0.011 0.000 0.219 100 A C 2.049 179.641 177.584 0.014 0.000 1.191 100 A CA 2.545 54.597 52.037 0.026 0.000 0.638 100 A CB -1.521 17.485 19.000 0.011 0.000 0.823 100 A HN 0.609 nan 8.150 nan 0.000 0.451 101 N N -0.596 118.115 118.700 0.018 0.000 2.457 101 N HA -0.060 4.674 4.740 -0.011 0.000 0.180 101 N C 0.508 176.020 175.510 0.005 0.000 1.050 101 N CA 1.088 54.141 53.050 0.006 0.000 0.906 101 N CB -0.083 38.411 38.487 0.011 0.000 0.968 101 N HN 0.402 nan 8.380 nan 0.000 0.445 102 D N -0.436 119.990 120.400 0.043 0.000 2.350 102 D HA 0.042 4.676 4.640 -0.011 0.000 0.213 102 D C -0.032 176.215 176.300 -0.089 0.000 1.031 102 D CA 0.141 54.181 54.000 0.066 0.000 0.861 102 D CB 0.068 41.005 40.800 0.227 0.000 0.926 102 D HN 0.200 nan 8.370 nan 0.000 0.520 103 R N 2.257 122.658 120.500 -0.164 0.000 2.473 103 R HA 0.080 4.413 4.340 -0.011 0.000 0.315 103 R C -2.149 173.846 176.300 -0.509 0.000 0.972 103 R CA -0.605 55.224 56.100 -0.451 0.000 1.047 103 R CB 0.126 30.279 30.300 -0.245 0.000 0.932 103 R HN 0.090 nan 8.270 nan 0.000 0.411 104 P HA 0.188 nan 4.420 nan 0.000 0.282 104 P C -0.938 176.109 177.300 -0.422 0.000 1.259 104 P CA -0.577 62.218 63.100 -0.507 0.000 0.826 104 P CB 1.528 32.920 31.700 -0.513 0.000 1.064 105 S N 0.047 115.591 115.700 -0.260 0.000 2.561 105 S HA 0.648 5.112 4.470 -0.011 0.000 0.303 105 S C -0.447 174.082 174.600 -0.118 0.000 1.110 105 S CA -0.449 57.641 58.200 -0.184 0.000 1.034 105 S CB 1.195 64.327 63.200 -0.114 0.000 1.010 105 S HN 0.659 nan 8.310 nan 0.000 0.482 106 T N 0.050 114.566 114.554 -0.065 0.000 2.900 106 T HA 0.528 4.871 4.350 -0.011 0.000 0.295 106 T C 0.421 175.145 174.700 0.039 0.000 1.044 106 T CA -1.034 61.055 62.100 -0.019 0.000 0.995 106 T CB 1.693 70.549 68.868 -0.021 0.000 1.072 106 T HN 0.442 nan 8.240 nan 0.000 0.473 107 R N 0.739 121.247 120.500 0.014 0.000 2.246 107 R HA 0.249 4.583 4.340 -0.011 0.000 0.199 107 R C 0.618 176.920 176.300 0.003 0.000 0.984 107 R CA 0.344 56.455 56.100 0.018 0.000 1.015 107 R CB 0.247 30.550 30.300 0.004 0.000 0.930 107 R HN 0.843 nan 8.270 nan 0.000 0.475 108 S N -0.287 115.407 115.700 -0.010 0.000 2.556 108 S HA 0.459 4.922 4.470 -0.011 0.000 0.271 108 S C -1.565 173.014 174.600 -0.035 0.000 1.135 108 S CA -1.132 57.044 58.200 -0.040 0.000 0.858 108 S CB 2.964 66.131 63.200 -0.055 0.000 1.114 108 S HN -0.120 nan 8.310 nan 0.000 0.468 109 D N 0.482 120.852 120.400 -0.051 0.000 2.581 109 D HA 0.508 5.141 4.640 -0.011 0.000 0.232 109 D C -0.889 175.394 176.300 -0.030 0.000 1.143 109 D CA -0.615 53.372 54.000 -0.022 0.000 0.881 109 D CB 2.033 42.939 40.800 0.176 0.000 1.500 109 D HN 0.532 nan 8.370 nan 0.000 0.458 110 R N 0.793 121.302 120.500 0.016 0.000 2.502 110 R HA 0.539 4.872 4.340 -0.011 0.000 0.300 110 R C -1.253 175.230 176.300 0.305 0.000 0.984 110 R CA -0.922 55.254 56.100 0.126 0.000 0.882 110 R CB 2.173 32.569 30.300 0.160 0.000 1.180 110 R HN 0.229 nan 8.270 nan 0.000 0.444 111 L N 2.121 123.587 121.223 0.405 0.000 2.381 111 L HA 0.829 5.163 4.340 -0.011 0.000 0.274 111 L C -1.439 175.630 176.870 0.332 0.000 0.988 111 L CA -0.266 54.856 54.840 0.470 0.000 0.824 111 L CB 2.015 44.380 42.059 0.510 0.000 1.263 111 L HN 0.810 nan 8.230 nan 0.000 0.410 112 A N 4.036 127.039 122.820 0.305 0.000 2.515 112 A HA 0.899 5.212 4.320 -0.011 0.000 0.298 112 A C -1.815 175.870 177.584 0.169 0.000 1.059 112 A CA -0.495 51.655 52.037 0.188 0.000 0.698 112 A CB 2.040 21.108 19.000 0.112 0.000 1.289 112 A HN 1.031 nan 8.150 nan 0.000 0.404 113 V N 0.604 120.594 119.914 0.127 0.000 3.077 113 V HA 0.748 4.861 4.120 -0.011 0.000 0.299 113 V C 0.188 176.374 176.094 0.153 0.000 1.276 113 V CA 0.304 62.684 62.300 0.132 0.000 0.993 113 V CB 2.241 34.108 31.823 0.072 0.000 1.076 113 V HN 1.727 nan 8.190 nan 0.000 0.434 114 G N 4.263 113.152 108.800 0.149 0.000 2.377 114 G HA2 0.717 4.671 3.960 -0.011 0.000 0.299 114 G HA3 0.717 4.671 3.960 -0.011 0.000 0.299 114 G C -1.112 173.878 174.900 0.149 0.000 1.150 114 G CA -0.225 44.869 45.100 -0.010 0.000 0.847 114 G HN 1.317 nan 8.290 nan 0.000 0.501 115 F N -0.283 119.550 119.950 -0.195 0.000 2.668 115 F HA 0.811 5.332 4.527 -0.010 0.000 0.309 115 F C -0.663 175.200 175.800 0.104 0.000 1.117 115 F CA -1.469 56.561 58.000 0.049 0.000 0.951 115 F CB 1.960 40.960 39.000 -0.000 0.000 1.323 115 F HN 0.548 nan 8.300 nan 0.000 0.451 116 S N 1.261 117.184 115.700 0.371 0.000 2.575 116 S HA 0.770 5.234 4.470 -0.011 0.000 0.278 116 S C -1.271 173.554 174.600 0.374 0.000 1.139 116 S CA -0.052 58.298 58.200 0.249 0.000 0.954 116 S CB 1.747 65.056 63.200 0.182 0.000 1.054 116 S HN 1.207 nan 8.310 nan 0.000 0.483 117 T N 1.196 115.942 114.554 0.319 0.000 2.830 117 T HA 0.512 4.856 4.350 -0.011 0.000 0.322 117 T C 0.206 174.993 174.700 0.144 0.000 1.501 117 T CA 0.136 62.345 62.100 0.182 0.000 1.036 117 T CB 1.329 70.327 68.868 0.216 0.000 1.379 117 T HN 0.810 nan 8.240 nan 0.000 0.493 118 T N -0.410 114.175 114.554 0.051 0.000 3.040 118 T HA 0.332 4.676 4.350 -0.011 0.000 0.266 118 T C 0.899 175.616 174.700 0.028 0.000 1.005 118 T CA 0.417 62.550 62.100 0.055 0.000 0.906 118 T CB -0.520 68.370 68.868 0.037 0.000 1.082 118 T HN 0.879 nan 8.240 nan 0.000 0.531 119 V N 0.958 120.867 119.914 -0.008 0.000 2.673 119 V HA 0.353 4.467 4.120 -0.011 0.000 0.303 119 V C 1.160 177.268 176.094 0.023 0.000 1.046 119 V CA -0.353 61.936 62.300 -0.018 0.000 1.126 119 V CB 0.638 32.419 31.823 -0.070 0.000 0.934 119 V HN 0.275 nan 8.190 nan 0.000 0.487 120 K N 1.982 122.392 120.400 0.017 0.000 2.228 120 K HA 0.103 4.417 4.320 -0.011 0.000 0.202 120 K C 0.536 177.149 176.600 0.022 0.000 1.051 120 K CA 1.151 57.452 56.287 0.023 0.000 0.960 120 K CB 0.120 32.631 32.500 0.017 0.000 0.743 120 K HN 0.948 nan 8.250 nan 0.000 0.458 121 D N -0.819 119.595 120.400 0.023 0.000 2.947 121 D HA 0.363 4.997 4.640 -0.011 0.000 0.224 121 D C -1.334 174.993 176.300 0.044 0.000 1.230 121 D CA -0.246 53.773 54.000 0.033 0.000 0.871 121 D CB 2.228 43.045 40.800 0.029 0.000 1.671 121 D HN 0.159 nan 8.370 nan 0.000 0.507 122 G N 2.229 111.071 108.800 0.070 0.000 2.473 122 G HA2 0.324 4.278 3.960 -0.011 0.000 0.298 122 G HA3 0.324 4.278 3.960 -0.011 0.000 0.298 122 G C -1.321 173.635 174.900 0.093 0.000 1.575 122 G CA -0.718 44.438 45.100 0.094 0.000 0.846 122 G HN 0.439 nan 8.290 nan 0.000 0.585 123 I N 1.856 122.457 120.570 0.051 0.000 2.342 123 I HA 0.240 4.404 4.170 -0.011 0.000 0.291 123 I C 0.862 176.918 176.117 -0.103 0.000 1.010 123 I CA -0.617 60.680 61.300 -0.006 0.000 1.308 123 I CB 1.557 39.530 38.000 -0.045 0.000 1.400 123 I HN 0.385 nan 8.210 nan 0.000 0.488 124 L N 7.194 128.281 121.223 -0.227 0.000 2.130 124 L HA 0.169 4.502 4.340 -0.011 0.000 0.200 124 L C 0.173 176.833 176.870 -0.351 0.000 1.075 124 L CA 1.023 55.575 54.840 -0.480 0.000 0.768 124 L CB 0.037 41.725 42.059 -0.618 0.000 0.933 124 L HN 0.349 nan 8.230 nan 0.000 0.451 125 V N -0.825 118.950 119.914 -0.232 0.000 2.851 125 V HA 0.480 4.593 4.120 -0.011 0.000 0.307 125 V C -0.748 175.276 176.094 -0.117 0.000 1.129 125 V CA -0.843 61.354 62.300 -0.172 0.000 0.932 125 V CB 2.381 34.102 31.823 -0.170 0.000 1.024 125 V HN 0.159 nan 8.190 nan 0.000 0.426 126 R N 3.249 123.699 120.500 -0.083 0.000 2.538 126 R HA 0.747 5.081 4.340 -0.011 0.000 0.292 126 R C -1.886 174.423 176.300 0.015 0.000 1.008 126 R CA -0.661 55.426 56.100 -0.022 0.000 0.896 126 R CB 1.711 31.998 30.300 -0.021 0.000 1.187 126 R HN 0.696 nan 8.270 nan 0.000 0.440 127 I N 3.143 123.763 120.570 0.082 0.000 2.336 127 I HA 0.311 4.474 4.170 -0.011 0.000 0.292 127 I C -0.573 175.770 176.117 0.377 0.000 0.991 127 I CA -0.182 61.232 61.300 0.190 0.000 1.227 127 I CB 1.832 39.924 38.000 0.153 0.000 1.366 127 I HN 0.531 nan 8.210 nan 0.000 0.466 128 D N 3.406 123.990 120.400 0.306 0.000 2.481 128 D HA 0.485 5.119 4.640 -0.011 0.000 0.244 128 D C -0.534 175.913 176.300 0.244 0.000 1.057 128 D CA -0.324 53.862 54.000 0.310 0.000 0.848 128 D CB 1.537 42.444 40.800 0.178 0.000 1.388 128 D HN 0.419 nan 8.370 nan 0.000 0.475 129 S N 0.541 116.400 115.700 0.264 0.000 2.617 129 S HA 0.488 4.951 4.470 -0.011 0.000 0.259 129 S C 0.211 174.863 174.600 0.088 0.000 1.301 129 S CA -0.824 57.450 58.200 0.124 0.000 0.984 129 S CB 0.783 64.086 63.200 0.171 0.000 0.954 129 S HN 0.572 nan 8.310 nan 0.000 0.572 130 A N 1.827 124.670 122.820 0.039 0.000 2.492 130 A HA 0.346 4.660 4.320 -0.011 0.000 0.236 130 A C -2.400 175.209 177.584 0.043 0.000 1.078 130 A CA -0.924 51.133 52.037 0.033 0.000 0.773 130 A CB -0.958 18.047 19.000 0.008 0.000 1.023 130 A HN 0.483 nan 8.150 nan 0.000 0.504 131 P HA 0.225 nan 4.420 nan 0.000 0.264 131 P C 1.055 178.373 177.300 0.030 0.000 1.183 131 P CA 1.962 65.080 63.100 0.030 0.000 0.763 131 P CB 0.515 32.227 31.700 0.020 0.000 0.807 132 G N 1.813 110.632 108.800 0.033 0.000 2.241 132 G HA2 -0.214 3.739 3.960 -0.011 0.000 0.244 132 G HA3 -0.214 3.739 3.960 -0.011 0.000 0.244 132 G C -0.168 174.757 174.900 0.043 0.000 0.998 132 G CA -0.300 44.818 45.100 0.031 0.000 0.621 132 G HN 0.465 nan 8.290 nan 0.000 0.519 133 L N 0.865 122.122 121.223 0.057 0.000 2.309 133 L HA 0.650 4.984 4.340 -0.011 0.000 0.282 133 L C 1.636 178.573 176.870 0.112 0.000 1.036 133 L CA -0.163 54.724 54.840 0.078 0.000 0.806 133 L CB 1.605 43.713 42.059 0.080 0.000 1.220 133 L HN 0.110 nan 8.230 nan 0.000 0.429 134 G N 0.486 109.360 108.800 0.122 0.000 2.985 134 G HA2 -0.027 3.926 3.960 -0.011 0.000 0.209 134 G HA3 -0.027 3.926 3.960 -0.011 0.000 0.209 134 G C 0.193 175.248 174.900 0.259 0.000 1.165 134 G CA -0.251 44.947 45.100 0.163 0.000 0.776 134 G HN 0.589 nan 8.290 nan 0.000 0.541 135 D N 0.519 121.064 120.400 0.242 0.000 2.443 135 D HA 0.425 5.058 4.640 -0.011 0.000 0.239 135 D C -0.008 176.536 176.300 0.408 0.000 1.136 135 D CA 0.400 54.551 54.000 0.251 0.000 0.879 135 D CB 0.641 41.685 40.800 0.406 0.000 1.195 135 D HN 0.323 nan 8.370 nan 0.000 0.443 136 F N -0.348 119.596 119.950 -0.011 0.000 2.741 136 F HA 0.623 5.143 4.527 -0.012 0.000 0.313 136 F C -2.189 173.451 175.800 -0.267 0.000 1.153 136 F CA -1.355 56.646 58.000 0.001 0.000 0.931 136 F CB 1.288 40.306 39.000 0.029 0.000 1.335 136 F HN 0.219 nan 8.300 nan 0.000 0.460 137 L N 2.312 123.552 121.223 0.028 0.000 2.482 137 L HA 0.502 4.836 4.340 -0.011 0.000 0.269 137 L C -1.722 175.202 176.870 0.090 0.000 0.967 137 L CA -0.266 54.518 54.840 -0.093 0.000 0.851 137 L CB 1.894 43.873 42.059 -0.134 0.000 1.242 137 L HN 0.938 nan 8.230 nan 0.000 0.404 138 Q N 4.577 124.431 119.800 0.090 0.000 2.310 138 Q HA 0.425 4.758 4.340 -0.011 0.000 0.270 138 Q C -1.884 174.114 176.000 -0.004 0.000 1.025 138 Q CA -0.814 55.020 55.803 0.052 0.000 0.772 138 Q CB 2.308 31.095 28.738 0.081 0.000 1.253 138 Q HN 0.671 nan 8.270 nan 0.000 0.450 139 L N 6.272 127.461 121.223 -0.056 0.000 2.264 139 L HA 0.503 4.837 4.340 -0.011 0.000 0.289 139 L C -1.198 175.678 176.870 0.010 0.000 1.044 139 L CA 0.121 54.920 54.840 -0.068 0.000 0.807 139 L CB 0.761 42.714 42.059 -0.177 0.000 1.192 139 L HN 0.759 nan 8.230 nan 0.000 0.425 140 H N 3.908 122.872 119.070 -0.177 0.000 2.990 140 H HA 0.528 5.078 4.556 -0.010 0.000 0.336 140 H C -1.475 173.774 175.328 -0.132 0.000 1.306 140 H CA -1.230 54.730 56.048 -0.146 0.000 1.118 140 H CB 0.911 30.619 29.762 -0.091 0.000 1.856 140 H HN 0.549 nan 8.280 nan 0.000 0.538 141 I N 1.166 121.648 120.570 -0.146 0.000 2.404 141 I HA 0.285 4.449 4.170 -0.011 0.000 0.293 141 I C -0.422 175.646 176.117 -0.082 0.000 0.992 141 I CA -0.358 60.844 61.300 -0.163 0.000 1.149 141 I CB 1.776 39.737 38.000 -0.065 0.000 1.315 141 I HN 0.452 nan 8.210 nan 0.000 0.446 142 E N 5.639 125.775 120.200 -0.108 0.000 2.241 142 E HA 0.282 4.626 4.350 -0.011 0.000 0.263 142 E C -1.053 175.535 176.600 -0.020 0.000 0.882 142 E CA -0.619 55.766 56.400 -0.024 0.000 0.769 142 E CB 1.827 31.525 29.700 -0.004 0.000 1.185 142 E HN 0.469 nan 8.360 nan 0.000 0.415 143 Q N 0.993 120.794 119.800 0.002 0.000 2.434 143 Q HA -0.312 4.022 4.340 -0.011 0.000 0.299 143 Q C 0.727 176.733 176.000 0.010 0.000 1.286 143 Q CA 0.804 56.611 55.803 0.007 0.000 0.872 143 Q CB -1.437 27.304 28.738 0.004 0.000 1.193 143 Q HN 1.135 nan 8.270 nan 0.000 0.466 144 G N -0.761 108.048 108.800 0.015 0.000 2.184 144 G HA2 -0.348 3.606 3.960 -0.011 0.000 0.264 144 G HA3 -0.348 3.606 3.960 -0.011 0.000 0.264 144 G C -0.004 174.916 174.900 0.033 0.000 0.975 144 G CA 0.681 45.803 45.100 0.036 0.000 0.642 144 G HN 0.309 nan 8.290 nan 0.000 0.536 145 K N -0.069 120.328 120.400 -0.005 0.000 2.182 145 K HA 0.690 5.004 4.320 -0.011 0.000 0.262 145 K C -0.281 176.261 176.600 -0.098 0.000 0.957 145 K CA -0.884 55.392 56.287 -0.018 0.000 0.842 145 K CB 2.457 34.949 32.500 -0.013 0.000 1.099 145 K HN 0.219 nan 8.250 nan 0.000 0.438 146 I N 1.380 121.894 120.570 -0.093 0.000 2.440 146 I HA 0.457 4.621 4.170 -0.011 0.000 0.294 146 I C -0.067 175.936 176.117 -0.191 0.000 0.995 146 I CA 0.384 61.568 61.300 -0.193 0.000 1.306 146 I CB 1.042 38.925 38.000 -0.195 0.000 1.407 146 I HN 0.765 nan 8.210 nan 0.000 0.501 147 G N 5.324 113.943 108.800 -0.302 0.000 2.660 147 G HA2 0.585 4.539 3.960 -0.011 0.000 0.290 147 G HA3 0.585 4.539 3.960 -0.011 0.000 0.290 147 G C -2.061 172.746 174.900 -0.154 0.000 1.432 147 G CA -0.466 44.509 45.100 -0.208 0.000 0.807 147 G HN 0.456 nan 8.290 nan 0.000 0.485 148 V N -0.010 119.879 119.914 -0.042 0.000 2.540 148 V HA 0.700 4.813 4.120 -0.011 0.000 0.302 148 V C -0.478 175.674 176.094 0.097 0.000 1.035 148 V CA -0.857 61.399 62.300 -0.073 0.000 0.873 148 V CB 1.517 32.976 31.823 -0.606 0.000 0.992 148 V HN 0.751 nan 8.190 nan 0.000 0.428 149 V N 6.908 126.902 119.914 0.135 0.000 2.555 149 V HA 0.846 4.960 4.120 -0.011 0.000 0.302 149 V C -1.005 175.085 176.094 -0.006 0.000 1.038 149 V CA -0.424 61.916 62.300 0.067 0.000 0.887 149 V CB 1.476 33.351 31.823 0.087 0.000 0.991 149 V HN 0.811 nan 8.190 nan 0.000 0.434 150 F N 4.349 124.085 119.950 -0.357 0.000 2.643 150 F HA 0.712 5.232 4.527 -0.011 0.000 0.314 150 F C -1.051 174.252 175.800 -0.828 0.000 1.096 150 F CA -0.985 56.557 58.000 -0.763 0.000 0.953 150 F CB 1.918 40.617 39.000 -0.502 0.000 1.345 150 F HN 0.441 nan 8.300 nan 0.000 0.468 151 N N 1.869 120.033 118.700 -0.893 0.000 2.478 151 N HA 0.370 5.103 4.740 -0.011 0.000 0.291 151 N C -0.834 174.495 175.510 -0.301 0.000 1.090 151 N CA -0.517 52.199 53.050 -0.556 0.000 0.911 151 N CB 2.051 40.239 38.487 -0.499 0.000 1.546 151 N HN 0.947 nan 8.380 nan 0.000 0.500 152 I N 0.363 120.872 120.570 -0.101 0.000 3.877 152 I HA 0.551 4.715 4.170 -0.011 0.000 0.332 152 I C 0.895 177.031 176.117 0.031 0.000 1.525 152 I CA -0.226 61.072 61.300 -0.003 0.000 1.146 152 I CB 0.441 38.485 38.000 0.074 0.000 1.137 152 I HN 0.624 nan 8.210 nan 0.000 0.424 153 G N 1.255 110.058 108.800 0.004 0.000 2.227 153 G HA2 -0.257 3.697 3.960 -0.011 0.000 0.168 153 G HA3 -0.257 3.697 3.960 -0.011 0.000 0.168 153 G C 0.497 175.402 174.900 0.008 0.000 1.006 153 G CA 0.345 45.459 45.100 0.024 0.000 0.684 153 G HN 0.490 nan 8.290 nan 0.000 0.489 154 T N -1.946 112.599 114.554 -0.016 0.000 3.610 154 T HA 0.680 5.024 4.350 -0.011 0.000 0.209 154 T C 0.960 175.642 174.700 -0.030 0.000 0.889 154 T CA 1.537 63.625 62.100 -0.020 0.000 1.469 154 T CB 0.100 68.954 68.868 -0.024 0.000 1.557 154 T HN 1.608 nan 8.240 nan 0.000 0.431 155 V N -0.701 119.176 119.914 -0.063 0.000 3.160 155 V HA 0.652 4.766 4.120 -0.011 0.000 0.310 155 V C -1.757 174.256 176.094 -0.134 0.000 1.181 155 V CA -1.419 60.844 62.300 -0.062 0.000 1.047 155 V CB 1.574 33.370 31.823 -0.044 0.000 1.068 155 V HN 0.387 nan 8.190 nan 0.000 0.441 156 D N 1.717 122.052 120.400 -0.108 0.000 2.458 156 D HA 0.433 5.067 4.640 -0.011 0.000 0.243 156 D C -0.288 175.851 176.300 -0.269 0.000 1.146 156 D CA 0.862 54.751 54.000 -0.184 0.000 0.877 156 D CB 0.640 41.423 40.800 -0.028 0.000 1.176 156 D HN 0.584 nan 8.370 nan 0.000 0.461 157 I N 1.299 121.550 120.570 -0.532 0.000 2.378 157 I HA 0.208 4.372 4.170 -0.011 0.000 0.291 157 I C 0.268 176.117 176.117 -0.447 0.000 0.992 157 I CA -0.530 60.444 61.300 -0.544 0.000 1.154 157 I CB 1.716 39.160 38.000 -0.926 0.000 1.315 157 I HN 0.097 nan 8.210 nan 0.000 0.448 158 S N 6.743 122.342 115.700 -0.167 0.000 2.513 158 S HA 0.749 5.213 4.470 -0.011 0.000 0.299 158 S C -0.925 173.647 174.600 -0.046 0.000 1.087 158 S CA -0.568 57.593 58.200 -0.065 0.000 1.012 158 S CB 1.471 64.644 63.200 -0.045 0.000 1.044 158 S HN 0.539 nan 8.310 nan 0.000 0.485 159 I N 3.357 123.960 120.570 0.054 0.000 2.619 159 I HA 0.611 4.775 4.170 -0.011 0.000 0.292 159 I C -1.311 174.830 176.117 0.040 0.000 1.100 159 I CA -0.489 60.843 61.300 0.052 0.000 1.043 159 I CB 1.671 39.794 38.000 0.206 0.000 1.239 159 I HN 0.647 nan 8.210 nan 0.000 0.420 160 K N 4.773 125.177 120.400 0.007 0.000 2.498 160 K HA 0.336 4.650 4.320 -0.011 0.000 0.254 160 K C -1.268 175.344 176.600 0.020 0.000 0.933 160 K CA -0.664 55.618 56.287 -0.010 0.000 0.806 160 K CB 1.850 34.327 32.500 -0.038 0.000 1.301 160 K HN 0.491 nan 8.250 nan 0.000 0.432 161 E N 3.032 123.251 120.200 0.032 0.000 1.932 161 E HA 0.038 4.382 4.350 -0.011 0.000 0.275 161 E C -0.297 176.342 176.600 0.063 0.000 1.159 161 E CA 0.424 56.876 56.400 0.086 0.000 0.905 161 E CB 0.617 30.405 29.700 0.148 0.000 1.059 161 E HN 0.521 nan 8.360 nan 0.000 0.400 162 E N 3.517 123.742 120.200 0.041 0.000 2.400 162 E HA 0.019 4.362 4.350 -0.011 0.000 0.195 162 E C 1.254 177.861 176.600 0.011 0.000 1.012 162 E CA 0.120 56.530 56.400 0.016 0.000 0.875 162 E CB 0.339 30.041 29.700 0.002 0.000 0.859 162 E HN 0.421 nan 8.360 nan 0.000 0.498 163 R N 0.530 121.039 120.500 0.014 0.000 2.075 163 R HA 0.043 4.377 4.340 -0.011 0.000 0.226 163 R C 0.474 176.734 176.300 -0.067 0.000 1.114 163 R CA 0.915 56.996 56.100 -0.031 0.000 0.972 163 R CB 0.286 30.557 30.300 -0.049 0.000 0.869 163 R HN -0.083 nan 8.270 nan 0.000 0.437 164 T N 1.938 116.461 114.554 -0.052 0.000 2.928 164 T HA 0.329 4.673 4.350 -0.011 0.000 0.296 164 T C -2.675 172.068 174.700 0.073 0.000 1.000 164 T CA -1.568 60.469 62.100 -0.104 0.000 0.989 164 T CB 2.525 71.093 68.868 -0.500 0.000 1.005 164 T HN -0.133 nan 8.240 nan 0.000 0.442 165 P HA 0.198 nan 4.420 nan 0.000 0.272 165 P C 0.728 178.128 177.300 0.167 0.000 1.223 165 P CA -0.498 62.663 63.100 0.102 0.000 0.784 165 P CB 0.565 32.308 31.700 0.071 0.000 0.923 166 V N -1.873 118.135 119.914 0.157 0.000 3.477 166 V HA 0.184 4.298 4.120 -0.011 0.000 0.297 166 V C 0.706 176.990 176.094 0.315 0.000 1.433 166 V CA 0.116 62.500 62.300 0.140 0.000 1.052 166 V CB -0.802 31.119 31.823 0.163 0.000 0.895 166 V HN 0.494 nan 8.190 nan 0.000 0.438 167 N N 1.453 120.296 118.700 0.237 0.000 2.597 167 N HA 0.016 4.750 4.740 -0.011 0.000 0.269 167 N C 0.372 175.993 175.510 0.185 0.000 1.204 167 N CA 0.490 53.672 53.050 0.221 0.000 0.947 167 N CB -0.038 38.534 38.487 0.142 0.000 1.258 167 N HN 0.716 nan 8.380 nan 0.000 0.508 168 D N -1.725 118.815 120.400 0.234 0.000 2.339 168 D HA 0.139 4.773 4.640 -0.011 0.000 0.217 168 D C 1.171 177.552 176.300 0.135 0.000 1.050 168 D CA 0.108 54.214 54.000 0.177 0.000 0.856 168 D CB -0.444 40.480 40.800 0.206 0.000 0.922 168 D HN 0.294 nan 8.370 nan 0.000 0.518 169 G N 0.263 109.147 108.800 0.140 0.000 2.160 169 G HA2 -0.317 3.637 3.960 -0.011 0.000 0.251 169 G HA3 -0.317 3.637 3.960 -0.011 0.000 0.251 169 G C 0.028 174.952 174.900 0.041 0.000 1.008 169 G CA 0.265 45.420 45.100 0.091 0.000 0.724 169 G HN 0.465 nan 8.290 nan 0.000 0.514 170 K N -0.968 119.422 120.400 -0.017 0.000 2.156 170 K HA 0.517 4.831 4.320 -0.011 0.000 0.250 170 K C -0.256 176.083 176.600 -0.436 0.000 0.955 170 K CA -1.153 55.029 56.287 -0.175 0.000 0.855 170 K CB 1.506 33.895 32.500 -0.185 0.000 1.101 170 K HN 0.126 nan 8.250 nan 0.000 0.434 171 Y N 3.197 123.231 120.300 -0.444 0.000 2.526 171 Y HA 0.004 4.548 4.550 -0.011 0.000 0.330 171 Y C -0.342 175.098 175.900 -0.767 0.000 1.156 171 Y CA 0.645 58.463 58.100 -0.471 0.000 1.419 171 Y CB 0.320 38.633 38.460 -0.245 0.000 1.250 171 Y HN 0.471 nan 8.280 nan 0.000 0.540 172 H N 3.832 122.187 119.070 -1.191 0.000 2.865 172 H HA 0.561 5.111 4.556 -0.011 0.000 0.372 172 H C -1.191 173.413 175.328 -1.207 0.000 1.173 172 H CA -0.895 54.499 56.048 -1.089 0.000 1.147 172 H CB 1.729 30.843 29.762 -1.079 0.000 1.805 172 H HN 0.415 nan 8.280 nan 0.000 0.553 173 V N 1.916 121.514 119.914 -0.527 0.000 2.459 173 V HA 0.231 4.345 4.120 -0.011 0.000 0.295 173 V C -0.097 175.936 176.094 -0.100 0.000 1.029 173 V CA -0.763 61.374 62.300 -0.271 0.000 0.874 173 V CB 2.143 33.875 31.823 -0.152 0.000 0.985 173 V HN 0.435 nan 8.190 nan 0.000 0.438 174 V N 6.887 126.853 119.914 0.086 0.000 2.459 174 V HA 0.671 4.785 4.120 -0.011 0.000 0.295 174 V C -0.363 175.770 176.094 0.065 0.000 1.029 174 V CA -0.492 61.855 62.300 0.079 0.000 0.874 174 V CB 1.693 33.592 31.823 0.128 0.000 0.985 174 V HN 0.953 nan 8.190 nan 0.000 0.438 175 R N 5.892 126.425 120.500 0.055 0.000 2.561 175 R HA 0.563 4.896 4.340 -0.011 0.000 0.297 175 R C -1.645 174.747 176.300 0.154 0.000 0.969 175 R CA -0.417 55.734 56.100 0.085 0.000 0.879 175 R CB 2.450 32.763 30.300 0.021 0.000 1.178 175 R HN 0.687 nan 8.270 nan 0.000 0.445 176 F N 1.731 121.692 119.950 0.018 0.000 2.556 176 F HA 0.542 5.062 4.527 -0.011 0.000 0.314 176 F C -0.702 175.103 175.800 0.009 0.000 1.106 176 F CA -0.329 57.678 58.000 0.012 0.000 0.911 176 F CB 2.184 41.197 39.000 0.022 0.000 1.190 176 F HN 0.563 nan 8.300 nan 0.000 0.448 177 T N 3.536 117.581 114.554 -0.849 0.000 2.907 177 T HA 0.614 4.958 4.350 -0.011 0.000 0.292 177 T C -1.244 172.722 174.700 -1.223 0.000 1.043 177 T CA -0.952 60.680 62.100 -0.780 0.000 1.003 177 T CB 2.066 70.719 68.868 -0.357 0.000 1.084 177 T HN 0.940 nan 8.240 nan 0.000 0.483 178 R N 1.630 121.683 120.500 -0.746 0.000 2.628 178 R HA 0.470 4.803 4.340 -0.011 0.000 0.288 178 R C -1.444 174.688 176.300 -0.280 0.000 0.980 178 R CA -0.695 55.068 56.100 -0.562 0.000 0.891 178 R CB 1.307 31.294 30.300 -0.522 0.000 1.188 178 R HN 0.807 nan 8.270 nan 0.000 0.450 179 N N 2.741 121.325 118.700 -0.194 0.000 2.577 179 N HA 0.193 4.927 4.740 -0.011 0.000 0.275 179 N C 0.059 175.546 175.510 -0.039 0.000 1.091 179 N CA 0.482 53.477 53.050 -0.091 0.000 0.843 179 N CB 1.926 40.376 38.487 -0.061 0.000 1.295 179 N HN 0.985 nan 8.380 nan 0.000 0.530 180 G N 2.725 111.515 108.800 -0.016 0.000 2.634 180 G HA2 -0.416 3.538 3.960 -0.011 0.000 0.318 180 G HA3 -0.416 3.538 3.960 -0.011 0.000 0.318 180 G C 0.787 175.738 174.900 0.085 0.000 1.207 180 G CA 0.761 45.880 45.100 0.031 0.000 0.987 180 G HN 0.648 nan 8.290 nan 0.000 0.547 181 A N 0.296 123.183 122.820 0.112 0.000 2.218 181 A HA 0.356 4.670 4.320 -0.011 0.000 0.209 181 A C 1.081 178.778 177.584 0.188 0.000 1.168 181 A CA 1.072 53.229 52.037 0.199 0.000 0.804 181 A CB -0.190 18.857 19.000 0.079 0.000 0.834 181 A HN 0.600 nan 8.150 nan 0.000 0.482 182 N N 0.515 119.247 118.700 0.052 0.000 2.513 182 N HA 0.597 5.330 4.740 -0.011 0.000 0.274 182 N C -0.293 175.145 175.510 -0.120 0.000 1.189 182 N CA 0.678 53.672 53.050 -0.093 0.000 0.975 182 N CB 1.310 39.724 38.487 -0.121 0.000 1.157 182 N HN 0.347 nan 8.380 nan 0.000 0.465 183 A N -0.154 122.548 122.820 -0.197 0.000 2.609 183 A HA 0.761 5.074 4.320 -0.011 0.000 0.291 183 A C -0.573 176.868 177.584 -0.238 0.000 1.096 183 A CA -0.670 51.236 52.037 -0.218 0.000 0.684 183 A CB 1.200 20.285 19.000 0.141 0.000 1.282 183 A HN 0.652 nan 8.150 nan 0.000 0.412 184 T N -1.443 112.936 114.554 -0.291 0.000 2.906 184 T HA 0.750 5.094 4.350 -0.011 0.000 0.295 184 T C -1.219 173.462 174.700 -0.032 0.000 1.075 184 T CA -0.614 61.403 62.100 -0.139 0.000 1.005 184 T CB 1.468 70.254 68.868 -0.136 0.000 1.136 184 T HN 1.747 nan 8.240 nan 0.000 0.498 185 L N 0.985 122.245 121.223 0.061 0.000 2.543 185 L HA 0.627 4.961 4.340 -0.011 0.000 0.265 185 L C -1.157 175.759 176.870 0.077 0.000 0.945 185 L CA -0.248 54.670 54.840 0.130 0.000 0.869 185 L CB 2.191 44.367 42.059 0.195 0.000 1.294 185 L HN 1.015 nan 8.230 nan 0.000 0.405 186 Q N 3.343 123.173 119.800 0.050 0.000 2.347 186 Q HA 0.748 5.081 4.340 -0.011 0.000 0.271 186 Q C -1.932 174.027 176.000 -0.070 0.000 1.064 186 Q CA -0.807 55.003 55.803 0.013 0.000 0.800 186 Q CB 2.565 31.305 28.738 0.003 0.000 1.304 186 Q HN 0.571 nan 8.270 nan 0.000 0.438 187 V N 4.602 124.400 119.914 -0.194 0.000 2.435 187 V HA 0.243 4.356 4.120 -0.011 0.000 0.290 187 V C 0.072 175.708 176.094 -0.764 0.000 1.030 187 V CA -0.172 61.812 62.300 -0.526 0.000 0.881 187 V CB 1.380 32.652 31.823 -0.918 0.000 0.983 187 V HN 1.059 nan 8.190 nan 0.000 0.445 188 D N 3.693 123.755 120.400 -0.563 0.000 3.740 188 D HA -0.272 4.361 4.640 -0.011 0.000 0.147 188 D C 0.936 177.106 176.300 -0.216 0.000 0.885 188 D CA 2.108 55.863 54.000 -0.408 0.000 1.051 188 D CB -0.550 39.936 40.800 -0.524 0.000 0.480 188 D HN 0.891 nan 8.370 nan 0.000 0.469 189 N N 0.431 119.079 118.700 -0.087 0.000 2.275 189 N HA 0.025 4.758 4.740 -0.011 0.000 0.236 189 N C -0.466 175.187 175.510 0.240 0.000 1.154 189 N CA -0.313 52.784 53.050 0.078 0.000 0.866 189 N CB -0.235 38.315 38.487 0.105 0.000 1.093 189 N HN 0.289 nan 8.380 nan 0.000 0.515 190 W N 1.756 123.068 121.300 0.020 0.000 2.126 190 W HA 0.405 5.059 4.660 -0.010 0.000 0.346 190 W C -1.947 174.582 176.519 0.017 0.000 1.279 190 W CA -2.261 55.093 57.345 0.016 0.000 1.259 190 W CB -0.998 28.467 29.460 0.008 0.000 1.133 190 W HN -0.052 nan 8.180 nan 0.000 0.592 191 P HA -0.050 nan 4.420 nan 0.000 0.263 191 P C -0.190 177.198 177.300 0.146 0.000 1.175 191 P CA 0.141 63.328 63.100 0.146 0.000 0.761 191 P CB 0.245 32.006 31.700 0.101 0.000 0.794 192 V N 4.487 124.463 119.914 0.104 0.000 2.614 192 V HA 0.060 4.174 4.120 -0.011 0.000 0.291 192 V C 0.802 176.947 176.094 0.085 0.000 1.049 192 V CA -0.140 62.212 62.300 0.086 0.000 1.038 192 V CB 0.138 31.997 31.823 0.061 0.000 0.980 192 V HN 0.519 nan 8.190 nan 0.000 0.481 193 N N 4.823 123.573 118.700 0.083 0.000 2.499 193 N HA 0.323 5.056 4.740 -0.011 0.000 0.281 193 N C -0.317 175.227 175.510 0.057 0.000 1.098 193 N CA -0.307 52.789 53.050 0.077 0.000 0.979 193 N CB 1.658 40.194 38.487 0.081 0.000 1.121 193 N HN 0.889 nan 8.380 nan 0.000 0.466 194 E N 0.608 120.845 120.200 0.063 0.000 2.293 194 E HA 0.398 4.742 4.350 -0.011 0.000 0.270 194 E C -1.484 175.140 176.600 0.040 0.000 0.879 194 E CA -0.827 55.572 56.400 -0.002 0.000 0.756 194 E CB 1.991 31.725 29.700 0.058 0.000 1.208 194 E HN 0.477 nan 8.360 nan 0.000 0.428 195 H N 1.819 120.721 119.070 -0.281 0.000 2.840 195 H HA 0.354 4.903 4.556 -0.011 0.000 0.340 195 H C -2.156 172.962 175.328 -0.349 0.000 1.004 195 H CA -0.870 55.079 56.048 -0.165 0.000 1.288 195 H CB 0.905 30.646 29.762 -0.035 0.000 1.607 195 H HN 0.570 nan 8.280 nan 0.000 0.522 196 Y N 5.520 125.685 120.300 -0.225 0.000 2.646 196 Y HA 0.326 4.870 4.550 -0.010 0.000 0.334 196 Y C -2.132 173.579 175.900 -0.314 0.000 1.004 196 Y CA -2.255 55.712 58.100 -0.221 0.000 1.301 196 Y CB 0.906 39.318 38.460 -0.080 0.000 1.093 196 Y HN 0.571 nan 8.280 nan 0.000 0.530 197 P HA 0.036 nan 4.420 nan 0.000 0.266 197 P C 0.157 177.427 177.300 -0.049 0.000 1.195 197 P CA 0.036 63.014 63.100 -0.204 0.000 0.768 197 P CB 0.672 32.267 31.700 -0.174 0.000 0.838 198 T N -0.612 113.931 114.554 -0.019 0.000 2.918 198 T HA 0.615 4.958 4.350 -0.011 0.000 0.283 198 T C 0.585 175.284 174.700 -0.001 0.000 1.001 198 T CA 0.036 62.136 62.100 0.000 0.000 1.041 198 T CB 0.954 69.827 68.868 0.009 0.000 1.028 198 T HN 0.806 nan 8.240 nan 0.000 0.511 199 G N 1.363 110.164 108.800 0.001 0.000 2.693 199 G HA2 -0.182 3.772 3.960 -0.011 0.000 0.226 199 G HA3 -0.182 3.772 3.960 -0.011 0.000 0.226 199 G C -0.536 174.366 174.900 0.002 0.000 1.354 199 G CA -0.716 44.384 45.100 0.001 0.000 0.873 199 G HN 0.990 nan 8.290 nan 0.000 0.562 200 R N 0.624 121.126 120.500 0.002 0.000 2.489 200 R HA 0.400 4.733 4.340 -0.011 0.000 0.287 200 R C 0.225 176.528 176.300 0.005 0.000 1.053 200 R CA 0.153 56.255 56.100 0.004 0.000 1.036 200 R CB 0.495 30.797 30.300 0.004 0.000 0.966 200 R HN 0.514 nan 8.270 nan 0.000 0.432 201 Q N 2.177 121.982 119.800 0.009 0.000 2.451 201 Q HA 0.391 4.725 4.340 -0.011 0.000 0.281 201 Q C -0.270 175.741 176.000 0.019 0.000 1.099 201 Q CA -0.861 54.950 55.803 0.013 0.000 0.806 201 Q CB 2.229 30.977 28.738 0.018 0.000 1.419 201 Q HN 0.428 nan 8.270 nan 0.000 0.427 202 L N 0.227 121.464 121.223 0.024 0.000 2.490 202 L HA 0.416 4.750 4.340 -0.011 0.000 0.245 202 L C 1.380 178.277 176.870 0.045 0.000 1.185 202 L CA 0.178 55.037 54.840 0.032 0.000 0.813 202 L CB 0.509 42.588 42.059 0.034 0.000 1.233 202 L HN 0.924 nan 8.230 nan 0.000 0.489 203 T N -3.860 110.723 114.554 0.048 0.000 3.048 203 T HA 0.335 4.679 4.350 -0.011 0.000 0.254 203 T C 0.384 175.123 174.700 0.066 0.000 0.942 203 T CA -0.204 61.926 62.100 0.050 0.000 0.931 203 T CB 0.047 68.935 68.868 0.033 0.000 1.220 203 T HN 0.184 nan 8.240 nan 0.000 0.503 204 I N 3.016 123.630 120.570 0.073 0.000 2.342 204 I HA 0.382 4.546 4.170 -0.011 0.000 0.291 204 I C -0.585 175.639 176.117 0.178 0.000 1.010 204 I CA -1.076 60.282 61.300 0.097 0.000 1.308 204 I CB 1.025 39.060 38.000 0.058 0.000 1.400 204 I HN 0.124 nan 8.210 nan 0.000 0.488 205 F N 7.096 127.049 119.950 0.004 0.000 2.439 205 F HA 0.292 4.814 4.527 -0.008 0.000 0.356 205 F C 0.115 175.907 175.800 -0.013 0.000 1.161 205 F CA -1.103 56.904 58.000 0.012 0.000 1.151 205 F CB -0.468 38.547 39.000 0.025 0.000 1.222 205 F HN 0.431 nan 8.300 nan 0.000 0.558 206 N N 3.274 122.111 118.700 0.228 0.000 2.444 206 N HA 0.199 4.933 4.740 -0.011 0.000 0.271 206 N C -0.264 175.195 175.510 -0.085 0.000 1.069 206 N CA 0.049 53.118 53.050 0.031 0.000 0.965 206 N CB 0.622 39.148 38.487 0.064 0.000 1.092 206 N HN 0.563 nan 8.380 nan 0.000 0.476 207 T N 1.085 115.536 114.554 -0.173 0.000 3.357 207 T HA -0.244 4.099 4.350 -0.011 0.000 0.422 207 T C -0.379 174.153 174.700 -0.280 0.000 0.768 207 T CA 0.574 62.549 62.100 -0.208 0.000 2.153 207 T CB -1.436 67.370 68.868 -0.103 0.000 1.688 207 T HN 0.584 nan 8.240 nan 0.000 0.659 208 Q N 0.137 119.621 119.800 -0.528 0.000 2.313 208 Q HA 0.504 4.838 4.340 -0.011 0.000 0.266 208 Q C 1.197 176.955 176.000 -0.404 0.000 0.989 208 Q CA 0.304 55.748 55.803 -0.597 0.000 0.890 208 Q CB 0.968 29.116 28.738 -0.982 0.000 1.200 208 Q HN 0.675 nan 8.270 nan 0.000 0.396 209 A N 3.260 126.099 122.820 0.031 0.000 2.070 209 A HA 0.059 4.373 4.320 -0.011 0.000 0.202 209 A C 0.156 178.012 177.584 0.454 0.000 1.277 209 A CA 0.379 52.548 52.037 0.221 0.000 0.872 209 A CB 0.552 19.611 19.000 0.100 0.000 0.933 209 A HN 0.757 nan 8.150 nan 0.000 0.475 210 Q N -0.917 119.149 119.800 0.443 0.000 2.391 210 Q HA 0.698 5.032 4.340 -0.011 0.000 0.279 210 Q C -1.854 174.272 176.000 0.209 0.000 1.028 210 Q CA -0.685 55.260 55.803 0.237 0.000 0.836 210 Q CB 1.268 30.061 28.738 0.091 0.000 1.414 210 Q HN 0.187 nan 8.270 nan 0.000 0.397 211 I N 1.838 122.428 120.570 0.033 0.000 2.382 211 I HA 0.630 4.794 4.170 -0.011 0.000 0.285 211 I C -0.634 175.467 176.117 -0.026 0.000 1.007 211 I CA -0.889 60.398 61.300 -0.022 0.000 1.142 211 I CB 1.733 39.658 38.000 -0.125 0.000 1.289 211 I HN 0.782 nan 8.210 nan 0.000 0.453 212 A N 8.115 130.921 122.820 -0.023 0.000 2.260 212 A HA 0.800 5.114 4.320 -0.011 0.000 0.314 212 A C -0.502 177.050 177.584 -0.052 0.000 1.257 212 A CA -0.352 51.670 52.037 -0.025 0.000 0.871 212 A CB 0.363 19.354 19.000 -0.015 0.000 1.166 212 A HN 0.702 nan 8.150 nan 0.000 0.522 213 I N 2.220 122.767 120.570 -0.038 0.000 2.406 213 I HA 0.586 4.750 4.170 -0.011 0.000 0.290 213 I C 1.086 177.163 176.117 -0.066 0.000 0.999 213 I CA 0.359 61.612 61.300 -0.079 0.000 1.124 213 I CB 1.881 39.861 38.000 -0.035 0.000 1.289 213 I HN 0.963 nan 8.210 nan 0.000 0.441 214 G N 3.557 112.193 108.800 -0.274 0.000 2.255 214 G HA2 -0.124 3.829 3.960 -0.011 0.000 0.196 214 G HA3 -0.124 3.829 3.960 -0.011 0.000 0.196 214 G C 1.011 175.865 174.900 -0.076 0.000 0.998 214 G CA -0.175 44.727 45.100 -0.331 0.000 0.656 214 G HN 1.386 nan 8.290 nan 0.000 0.490 215 G N 0.271 109.039 108.800 -0.054 0.000 2.189 215 G HA2 -0.315 3.639 3.960 -0.011 0.000 0.267 215 G HA3 -0.315 3.639 3.960 -0.011 0.000 0.267 215 G C 1.153 176.056 174.900 0.006 0.000 0.975 215 G CA 1.806 46.891 45.100 -0.024 0.000 0.644 215 G HN 1.470 nan 8.290 nan 0.000 0.537 216 K N 1.627 122.050 120.400 0.038 0.000 2.097 216 K HA -0.087 4.226 4.320 -0.011 0.000 0.206 216 K C 2.276 178.887 176.600 0.019 0.000 1.049 216 K CA 2.200 58.515 56.287 0.046 0.000 0.933 216 K CB -0.378 32.171 32.500 0.081 0.000 0.717 216 K HN 0.532 nan 8.250 nan 0.000 0.442 217 D N 0.070 120.476 120.400 0.009 0.000 2.218 217 D HA -0.184 4.449 4.640 -0.011 0.000 0.204 217 D C 0.824 177.110 176.300 -0.023 0.000 0.976 217 D CA 1.152 55.148 54.000 -0.006 0.000 0.853 217 D CB -0.110 40.685 40.800 -0.010 0.000 0.939 217 D HN 0.132 nan 8.370 nan 0.000 0.481 218 K N -0.381 119.999 120.400 -0.033 0.000 2.387 218 K HA 0.235 4.548 4.320 -0.011 0.000 0.198 218 K C 1.202 177.778 176.600 -0.039 0.000 1.022 218 K CA 0.469 56.725 56.287 -0.052 0.000 1.128 218 K CB 0.710 33.159 32.500 -0.084 0.000 0.853 218 K HN 0.336 nan 8.250 nan 0.000 0.523 219 G N 2.354 111.142 108.800 -0.019 0.000 2.160 219 G HA2 -0.313 3.641 3.960 -0.011 0.000 0.251 219 G HA3 -0.313 3.641 3.960 -0.011 0.000 0.251 219 G C 0.052 174.947 174.900 -0.007 0.000 1.008 219 G CA 0.105 45.199 45.100 -0.010 0.000 0.724 219 G HN 0.346 nan 8.290 nan 0.000 0.514 220 R N -0.058 120.439 120.500 -0.005 0.000 2.748 220 R HA 0.393 4.727 4.340 -0.011 0.000 0.283 220 R C 0.593 176.907 176.300 0.024 0.000 1.507 220 R CA -0.704 55.399 56.100 0.006 0.000 1.666 220 R CB 0.382 30.681 30.300 -0.002 0.000 1.237 220 R HN 0.463 nan 8.270 nan 0.000 0.633 221 L N -0.956 120.285 121.223 0.030 0.000 2.456 221 L HA 0.345 4.679 4.340 -0.011 0.000 0.272 221 L C -0.133 176.775 176.870 0.064 0.000 1.189 221 L CA 0.045 54.917 54.840 0.053 0.000 0.846 221 L CB 0.071 42.166 42.059 0.060 0.000 1.111 221 L HN 0.137 nan 8.230 nan 0.000 0.475 222 F N 3.091 122.984 119.950 -0.095 0.000 2.410 222 F HA 0.417 4.938 4.527 -0.011 0.000 0.348 222 F C 0.198 175.977 175.800 -0.034 0.000 1.106 222 F CA -0.057 57.864 58.000 -0.132 0.000 1.163 222 F CB 0.864 39.678 39.000 -0.309 0.000 1.129 222 F HN 0.810 nan 8.300 nan 0.000 0.516 223 Q N 5.269 124.590 119.800 -0.797 0.000 2.325 223 Q HA 0.630 4.964 4.340 -0.011 0.000 0.270 223 Q C -0.472 175.005 176.000 -0.873 0.000 1.020 223 Q CA -0.226 55.255 55.803 -0.537 0.000 0.785 223 Q CB 1.572 30.171 28.738 -0.231 0.000 1.259 223 Q HN 1.112 nan 8.270 nan 0.000 0.452 224 G N 2.491 111.032 108.800 -0.432 0.000 2.302 224 G HA2 -0.078 3.876 3.960 -0.011 0.000 0.264 224 G HA3 -0.078 3.876 3.960 -0.011 0.000 0.264 224 G C -1.874 173.245 174.900 0.365 0.000 1.335 224 G CA -0.784 44.236 45.100 -0.133 0.000 0.982 224 G HN 0.597 nan 8.290 nan 0.000 0.473 225 Q N -0.187 119.918 119.800 0.510 0.000 2.316 225 Q HA 0.751 5.084 4.340 -0.011 0.000 0.264 225 Q C -1.001 175.352 176.000 0.588 0.000 0.987 225 Q CA -0.727 55.390 55.803 0.522 0.000 0.852 225 Q CB 1.415 30.354 28.738 0.335 0.000 1.287 225 Q HN 0.532 nan 8.270 nan 0.000 0.448 226 L N 2.108 123.645 121.223 0.523 0.000 2.365 226 L HA 0.650 4.984 4.340 -0.011 0.000 0.273 226 L C -0.687 176.389 176.870 0.342 0.000 1.000 226 L CA -0.716 54.333 54.840 0.348 0.000 0.819 226 L CB 2.243 44.429 42.059 0.212 0.000 1.284 226 L HN 0.576 nan 8.230 nan 0.000 0.418 227 S N 0.806 116.684 115.700 0.296 0.000 2.548 227 S HA 0.629 5.093 4.470 -0.011 0.000 0.276 227 S C 0.263 174.999 174.600 0.226 0.000 1.129 227 S CA 0.256 58.615 58.200 0.265 0.000 0.931 227 S CB 1.657 65.022 63.200 0.276 0.000 1.068 227 S HN 1.016 nan 8.310 nan 0.000 0.480 228 G N 3.391 112.305 108.800 0.189 0.000 2.323 228 G HA2 -0.225 3.729 3.960 -0.011 0.000 0.292 228 G HA3 -0.225 3.729 3.960 -0.011 0.000 0.292 228 G C 0.010 175.016 174.900 0.176 0.000 1.040 228 G CA 0.504 45.703 45.100 0.167 0.000 0.942 228 G HN 0.977 nan 8.290 nan 0.000 0.506 229 L N 0.006 121.325 121.223 0.160 0.000 2.499 229 L HA 0.501 4.834 4.340 -0.011 0.000 0.273 229 L C 0.290 177.272 176.870 0.187 0.000 1.195 229 L CA -0.566 54.362 54.840 0.147 0.000 0.882 229 L CB 0.379 42.487 42.059 0.082 0.000 1.133 229 L HN 0.325 nan 8.230 nan 0.000 0.483 230 Y N 5.670 126.023 120.300 0.087 0.000 2.361 230 Y HA 0.382 4.927 4.550 -0.008 0.000 0.337 230 Y C -1.627 174.374 175.900 0.168 0.000 0.965 230 Y CA -0.860 57.294 58.100 0.090 0.000 1.091 230 Y CB 1.252 39.751 38.460 0.064 0.000 1.182 230 Y HN 0.535 nan 8.280 nan 0.000 0.450 231 Y N 6.514 126.599 120.300 -0.358 0.000 2.322 231 Y HA 0.324 4.867 4.550 -0.012 0.000 0.324 231 Y C -0.497 175.199 175.900 -0.341 0.000 1.027 231 Y CA -1.401 56.587 58.100 -0.186 0.000 1.179 231 Y CB 0.775 39.216 38.460 -0.031 0.000 1.136 231 Y HN 0.820 nan 8.280 nan 0.000 0.449 232 D N 4.688 124.637 120.400 -0.752 0.000 2.686 232 D HA -0.184 4.450 4.640 -0.011 0.000 0.235 232 D C 1.254 177.273 176.300 -0.469 0.000 1.160 232 D CA 2.199 55.855 54.000 -0.573 0.000 0.645 232 D CB -1.095 39.288 40.800 -0.696 0.000 1.039 232 D HN 1.283 nan 8.370 nan 0.000 0.423 233 G N -1.716 106.598 108.800 -0.810 0.000 2.241 233 G HA2 -0.313 3.641 3.960 -0.011 0.000 0.244 233 G HA3 -0.313 3.641 3.960 -0.011 0.000 0.244 233 G C 0.307 174.945 174.900 -0.438 0.000 0.998 233 G CA 0.134 44.958 45.100 -0.459 0.000 0.621 233 G HN 0.489 nan 8.290 nan 0.000 0.519 234 L N 1.009 121.939 121.223 -0.488 0.000 2.265 234 L HA 0.446 4.780 4.340 -0.011 0.000 0.288 234 L C 0.493 177.185 176.870 -0.297 0.000 1.058 234 L CA -0.442 54.200 54.840 -0.329 0.000 0.809 234 L CB 1.258 43.126 42.059 -0.319 0.000 1.179 234 L HN 0.013 nan 8.230 nan 0.000 0.429 235 K N 2.864 123.167 120.400 -0.162 0.000 2.180 235 K HA 0.154 4.467 4.320 -0.011 0.000 0.250 235 K C 0.933 177.486 176.600 -0.080 0.000 1.135 235 K CA -0.306 55.954 56.287 -0.046 0.000 1.037 235 K CB 0.938 33.460 32.500 0.037 0.000 1.624 235 K HN 0.469 nan 8.250 nan 0.000 0.382 236 V N 2.331 122.176 119.914 -0.116 0.000 2.343 236 V HA -0.273 3.840 4.120 -0.011 0.000 0.247 236 V C 1.960 178.012 176.094 -0.070 0.000 1.051 236 V CA 1.586 63.782 62.300 -0.173 0.000 1.036 236 V CB -0.475 31.229 31.823 -0.198 0.000 0.654 236 V HN 0.684 nan 8.190 nan 0.000 0.451 237 L N 0.155 121.388 121.223 0.017 0.000 2.093 237 L HA -0.130 4.204 4.340 -0.011 0.000 0.208 237 L C 2.442 179.422 176.870 0.183 0.000 1.085 237 L CA 1.321 56.235 54.840 0.124 0.000 0.755 237 L CB -0.801 41.405 42.059 0.246 0.000 0.904 237 L HN 0.363 nan 8.230 nan 0.000 0.435 238 N N 0.259 119.022 118.700 0.105 0.000 2.120 238 N HA -0.159 4.575 4.740 -0.011 0.000 0.188 238 N C 1.873 177.416 175.510 0.056 0.000 1.024 238 N CA 1.450 54.548 53.050 0.081 0.000 0.852 238 N CB -0.259 38.258 38.487 0.051 0.000 1.003 238 N HN 0.299 nan 8.380 nan 0.000 0.424 239 M N 0.134 119.738 119.600 0.008 0.000 2.159 239 M HA -0.047 4.427 4.480 -0.011 0.000 0.263 239 M C 2.163 178.482 176.300 0.031 0.000 1.063 239 M CA 1.399 56.694 55.300 -0.009 0.000 1.110 239 M CB -0.230 32.315 32.600 -0.092 0.000 1.374 239 M HN 0.158 nan 8.290 nan 0.000 0.411 240 A N 0.540 123.383 122.820 0.038 0.000 1.877 240 A HA -0.077 4.237 4.320 -0.011 0.000 0.216 240 A C 2.380 180.063 177.584 0.164 0.000 1.186 240 A CA 1.981 54.051 52.037 0.055 0.000 0.620 240 A CB -1.045 17.899 19.000 -0.093 0.000 0.822 240 A HN 0.494 nan 8.150 nan 0.000 0.443 241 A N -0.477 122.483 122.820 0.235 0.000 2.019 241 A HA -0.123 4.191 4.320 -0.011 0.000 0.219 241 A C 1.708 179.344 177.584 0.088 0.000 1.164 241 A CA 1.535 53.678 52.037 0.177 0.000 0.644 241 A CB -0.394 18.678 19.000 0.121 0.000 0.805 241 A HN 0.643 nan 8.150 nan 0.000 0.449 242 E N -0.010 120.232 120.200 0.070 0.000 2.437 242 E HA 0.032 4.375 4.350 -0.011 0.000 0.189 242 E C -0.512 176.112 176.600 0.040 0.000 1.054 242 E CA -0.248 56.178 56.400 0.044 0.000 0.874 242 E CB 0.032 29.752 29.700 0.033 0.000 1.011 242 E HN 0.519 nan 8.360 nan 0.000 0.474 243 N N 1.593 120.323 118.700 0.050 0.000 2.740 243 N HA -0.230 4.504 4.740 -0.011 0.000 0.248 243 N C -0.574 174.956 175.510 0.033 0.000 1.062 243 N CA 0.611 53.685 53.050 0.040 0.000 0.704 243 N CB -2.065 36.440 38.487 0.031 0.000 0.968 243 N HN 0.368 nan 8.380 nan 0.000 0.547 244 N N 1.635 120.359 118.700 0.040 0.000 2.411 244 N HA 0.019 4.752 4.740 -0.011 0.000 0.261 244 N C -0.751 174.782 175.510 0.037 0.000 1.248 244 N CA -0.873 52.205 53.050 0.047 0.000 0.885 244 N CB 0.815 39.343 38.487 0.068 0.000 1.062 244 N HN 0.063 nan 8.380 nan 0.000 0.471 245 P HA -0.096 nan 4.420 nan 0.000 0.230 245 P C -0.361 176.927 177.300 -0.021 0.000 1.158 245 P CA 1.044 64.147 63.100 0.005 0.000 0.769 245 P CB 0.251 31.954 31.700 0.005 0.000 0.807 246 N N -0.387 118.298 118.700 -0.026 0.000 2.230 246 N HA 0.116 4.849 4.740 -0.011 0.000 0.202 246 N C 0.314 175.742 175.510 -0.137 0.000 1.119 246 N CA 0.076 53.042 53.050 -0.139 0.000 0.851 246 N CB 0.731 39.050 38.487 -0.281 0.000 0.990 246 N HN 0.203 nan 8.380 nan 0.000 0.497 247 I N 1.286 121.847 120.570 -0.016 0.000 2.359 247 I HA 0.258 4.422 4.170 -0.011 0.000 0.294 247 I C 0.215 176.316 176.117 -0.027 0.000 0.987 247 I CA -0.288 61.012 61.300 0.001 0.000 1.225 247 I CB 1.498 39.518 38.000 0.033 0.000 1.366 247 I HN -0.316 nan 8.210 nan 0.000 0.466 248 K N 6.667 127.044 120.400 -0.037 0.000 2.270 248 K HA 0.709 5.023 4.320 -0.011 0.000 0.255 248 K C -1.026 175.554 176.600 -0.034 0.000 0.936 248 K CA -0.606 55.662 56.287 -0.031 0.000 0.809 248 K CB 2.775 35.256 32.500 -0.033 0.000 1.131 248 K HN 0.444 nan 8.250 nan 0.000 0.427 249 I N 3.164 123.716 120.570 -0.029 0.000 2.498 249 I HA 0.338 4.501 4.170 -0.011 0.000 0.290 249 I C -0.848 175.256 176.117 -0.020 0.000 1.032 249 I CA -0.925 60.351 61.300 -0.039 0.000 1.073 249 I CB 1.856 39.824 38.000 -0.053 0.000 1.251 249 I HN 0.728 nan 8.210 nan 0.000 0.426 250 N N 4.048 122.740 118.700 -0.013 0.000 2.825 250 N HA 0.812 5.545 4.740 -0.011 0.000 0.253 250 N C -0.257 175.257 175.510 0.006 0.000 1.426 250 N CA -0.061 52.988 53.050 -0.003 0.000 0.851 250 N CB 1.449 39.938 38.487 0.003 0.000 1.470 250 N HN 0.871 nan 8.380 nan 0.000 0.517 251 G N -0.307 108.499 108.800 0.009 0.000 2.593 251 G HA2 -0.144 3.810 3.960 -0.011 0.000 0.237 251 G HA3 -0.144 3.810 3.960 -0.011 0.000 0.237 251 G C -0.613 174.290 174.900 0.005 0.000 1.312 251 G CA -0.098 45.014 45.100 0.020 0.000 0.896 251 G HN 1.294 nan 8.290 nan 0.000 0.574 252 S N -0.125 115.588 115.700 0.021 0.000 3.869 252 S HA 0.514 4.978 4.470 -0.011 0.000 0.241 252 S C -0.178 174.389 174.600 -0.054 0.000 1.363 252 S CA 0.441 58.644 58.200 0.005 0.000 0.894 252 S CB -0.420 62.801 63.200 0.035 0.000 1.519 252 S HN 1.961 nan 8.310 nan 0.000 0.470 253 V N 5.325 125.161 119.914 -0.129 0.000 2.932 253 V HA 0.721 4.834 4.120 -0.011 0.000 0.307 253 V C -1.155 174.871 176.094 -0.113 0.000 1.147 253 V CA -0.818 61.297 62.300 -0.308 0.000 0.951 253 V CB 2.125 33.536 31.823 -0.685 0.000 1.031 253 V HN 0.682 nan 8.190 nan 0.000 0.426 254 R N 4.725 125.191 120.500 -0.057 0.000 2.548 254 R HA 0.472 4.806 4.340 -0.011 0.000 0.280 254 R C -1.811 174.427 176.300 -0.104 0.000 1.061 254 R CA -0.771 55.319 56.100 -0.016 0.000 0.915 254 R CB 1.921 32.196 30.300 -0.043 0.000 1.210 254 R HN 0.765 nan 8.270 nan 0.000 0.442 255 L N 5.369 126.419 121.223 -0.288 0.000 2.455 255 L HA 0.220 4.554 4.340 -0.011 0.000 0.272 255 L C -0.358 176.300 176.870 -0.353 0.000 1.174 255 L CA 0.381 54.784 54.840 -0.728 0.000 0.869 255 L CB 1.066 42.770 42.059 -0.592 0.000 1.130 255 L HN 0.439 nan 8.230 nan 0.000 0.474 256 V N 0.000 119.722 119.914 -0.320 0.000 2.409 256 V HA 0.000 4.114 4.120 -0.011 0.000 0.244 256 V CA 0.000 62.202 62.300 -0.163 0.000 1.235 256 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 256 V HN 0.000 nan 8.190 nan 0.000 0.556