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 1kfy_1_D DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.003 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 I N 3.554 124.125 120.570 0.002 0.000 2.339 1 I HA 0.306 4.476 4.170 0.000 0.000 0.290 1 I C 0.036 176.154 176.117 0.002 0.000 0.994 1 I CA -0.635 60.666 61.300 0.002 0.000 1.191 1 I CB 1.361 39.361 38.000 0.000 0.000 1.343 1 I HN 0.395 nan 8.210 nan 0.000 0.458 2 N N 9.589 128.290 118.700 0.002 0.000 2.217 2 N HA -0.067 4.674 4.740 0.000 0.000 0.268 2 N C -1.347 174.163 175.510 0.001 0.000 1.290 2 N CA -0.526 52.526 53.050 0.003 0.000 0.831 2 N CB 0.967 39.456 38.487 0.004 0.000 1.057 2 N HN 0.430 nan 8.380 nan 0.000 0.481 3 P HA -0.016 nan 4.420 nan 0.000 0.236 3 P C -0.459 176.840 177.300 -0.001 0.000 1.177 3 P CA 0.680 63.780 63.100 -0.000 0.000 0.773 3 P CB 0.252 31.952 31.700 0.001 0.000 0.878 4 N N 0.492 119.192 118.700 0.000 0.000 2.732 4 N HA 0.191 4.932 4.740 0.000 0.000 0.235 4 N C -2.784 172.726 175.510 0.001 0.000 1.466 4 N CA -1.502 51.548 53.050 -0.000 0.000 0.751 4 N CB 0.632 39.119 38.487 0.001 0.000 1.317 4 N HN -0.119 nan 8.380 nan 0.000 0.525 5 P HA 0.100 nan 4.420 nan 0.000 0.272 5 P C -0.688 176.614 177.300 0.002 0.000 1.230 5 P CA -0.290 62.811 63.100 0.001 0.000 0.788 5 P CB 1.057 32.756 31.700 -0.001 0.000 0.949 6 K N 2.344 122.747 120.400 0.006 0.000 2.368 6 K HA 0.047 4.368 4.320 0.000 0.000 0.282 6 K C 0.637 177.240 176.600 0.004 0.000 1.035 6 K CA -0.385 55.907 56.287 0.008 0.000 0.973 6 K CB 0.510 33.019 32.500 0.016 0.000 0.957 6 K HN 0.463 nan 8.250 nan 0.000 0.474 7 R N 2.478 122.978 120.500 0.000 0.000 2.734 7 R HA -0.021 4.319 4.340 0.000 0.000 0.266 7 R C -0.402 175.898 176.300 -0.001 0.000 1.044 7 R CA 0.074 56.170 56.100 -0.006 0.000 1.128 7 R CB 0.719 31.012 30.300 -0.011 0.000 1.010 7 R HN 0.585 nan 8.270 nan 0.000 0.461 8 S N -0.251 115.446 115.700 -0.005 0.000 2.654 8 S HA 0.116 4.587 4.470 0.000 0.000 0.283 8 S C 0.244 174.842 174.600 -0.004 0.000 1.180 8 S CA -0.624 57.581 58.200 0.008 0.000 1.021 8 S CB 1.173 64.382 63.200 0.015 0.000 1.018 8 S HN 0.801 nan 8.310 nan 0.000 0.532 9 D N 1.261 121.665 120.400 0.007 0.000 2.369 9 D HA 0.056 4.697 4.640 0.000 0.000 0.211 9 D C 0.924 177.187 176.300 -0.063 0.000 1.077 9 D CA -0.073 53.898 54.000 -0.049 0.000 0.842 9 D CB -0.018 40.744 40.800 -0.064 0.000 0.947 9 D HN 0.456 nan 8.370 nan 0.000 0.509 10 E N 1.442 121.679 120.200 0.062 0.000 2.130 10 E HA -0.135 4.216 4.350 0.000 0.000 0.196 10 E C -0.620 176.068 176.600 0.147 0.000 0.998 10 E CA 1.075 57.586 56.400 0.185 0.000 0.806 10 E CB -1.319 28.498 29.700 0.196 0.000 0.738 10 E HN 0.410 nan 8.360 nan 0.000 0.459 11 P HA -0.098 nan 4.420 nan 0.000 0.227 11 P C 1.498 178.840 177.300 0.069 0.000 1.145 11 P CA 0.776 63.942 63.100 0.111 0.000 0.769 11 P CB 0.099 31.814 31.700 0.025 0.000 0.769 12 V N -1.638 118.194 119.914 -0.137 0.000 2.492 12 V HA -0.082 4.038 4.120 0.000 0.000 0.241 12 V C 2.196 178.113 176.094 -0.295 0.000 1.041 12 V CA 1.320 63.430 62.300 -0.316 0.000 1.057 12 V CB -1.017 30.447 31.823 -0.600 0.000 0.711 12 V HN -0.091 nan 8.190 nan 0.000 0.468 13 F N -1.254 118.711 119.950 0.026 0.000 2.259 13 F HA -0.083 4.444 4.527 0.000 0.000 0.298 13 F C 2.080 177.968 175.800 0.147 0.000 1.088 13 F CA 0.837 58.886 58.000 0.081 0.000 1.358 13 F CB -0.838 38.236 39.000 0.124 0.000 1.040 13 F HN 0.263 nan 8.300 nan 0.000 0.505 14 W N 1.352 122.753 121.300 0.169 0.000 2.388 14 W HA 0.016 4.677 4.660 0.001 0.000 0.294 14 W C 2.439 179.028 176.519 0.115 0.000 1.212 14 W CA 1.829 59.251 57.345 0.127 0.000 1.271 14 W CB -0.836 28.712 29.460 0.146 0.000 1.126 14 W HN 0.019 nan 8.180 nan 0.000 0.535 15 G N 0.789 109.684 108.800 0.157 0.000 2.418 15 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 15 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 15 G C 1.520 176.323 174.900 -0.161 0.000 1.158 15 G CA 1.353 46.411 45.100 -0.070 0.000 0.771 15 G HN 0.314 nan 8.290 nan 0.000 0.545 16 L N -0.528 120.650 121.223 -0.075 0.000 1.988 16 L HA 0.004 4.345 4.340 0.000 0.000 0.207 16 L C 2.607 179.476 176.870 -0.002 0.000 1.071 16 L CA 1.472 56.273 54.840 -0.067 0.000 0.744 16 L CB -0.731 41.307 42.059 -0.034 0.000 0.893 16 L HN 0.280 nan 8.230 nan 0.000 0.433 17 F N 1.231 121.123 119.950 -0.097 0.000 2.184 17 F HA -0.195 4.332 4.527 0.000 0.000 0.301 17 F C 1.967 177.609 175.800 -0.263 0.000 1.076 17 F CA 1.391 59.293 58.000 -0.163 0.000 1.295 17 F CB -0.771 37.963 39.000 -0.444 0.000 1.026 17 F HN -0.010 nan 8.300 nan 0.000 0.494 18 G N 0.103 108.473 108.800 -0.718 0.000 2.464 18 G HA2 -0.180 3.781 3.960 0.000 0.000 0.214 18 G HA3 -0.180 3.781 3.960 0.000 0.000 0.214 18 G C 1.880 176.469 174.900 -0.517 0.000 1.218 18 G CA 1.165 45.730 45.100 -0.891 0.000 0.794 18 G HN 0.647 nan 8.290 nan 0.000 0.542 19 A N 0.805 123.431 122.820 -0.323 0.000 1.917 19 A HA 0.058 4.378 4.320 0.000 0.000 0.219 19 A C 2.683 180.204 177.584 -0.106 0.000 1.182 19 A CA 2.395 54.328 52.037 -0.172 0.000 0.633 19 A CB -1.190 17.729 19.000 -0.134 0.000 0.819 19 A HN 0.626 nan 8.150 nan 0.000 0.448 20 G N -0.734 107.998 108.800 -0.114 0.000 2.433 20 G HA2 0.024 3.984 3.960 0.000 0.000 0.216 20 G HA3 0.024 3.984 3.960 0.000 0.000 0.216 20 G C 1.591 176.469 174.900 -0.036 0.000 1.186 20 G CA 1.248 46.334 45.100 -0.022 0.000 0.779 20 G HN 0.760 nan 8.290 nan 0.000 0.543 21 G N 0.467 109.138 108.800 -0.216 0.000 2.442 21 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 21 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 21 G C 1.778 176.604 174.900 -0.123 0.000 1.141 21 G CA 1.460 46.438 45.100 -0.205 0.000 0.763 21 G HN 0.398 nan 8.290 nan 0.000 0.554 22 M N -0.427 119.088 119.600 -0.141 0.000 2.175 22 M HA 0.115 4.595 4.480 0.000 0.000 0.264 22 M C 2.097 178.396 176.300 -0.001 0.000 1.063 22 M CA 0.985 56.235 55.300 -0.084 0.000 1.119 22 M CB -0.428 32.111 32.600 -0.101 0.000 1.377 22 M HN 0.487 nan 8.290 nan 0.000 0.415 23 W N 0.323 121.553 121.300 -0.117 0.000 2.381 23 W HA -0.124 4.536 4.660 0.000 0.000 0.301 23 W C 2.147 178.623 176.519 -0.072 0.000 1.205 23 W CA 2.059 59.350 57.345 -0.090 0.000 1.285 23 W CB -0.991 28.404 29.460 -0.107 0.000 1.133 23 W HN 0.474 nan 8.180 nan 0.000 0.521 24 S N 0.541 116.366 115.700 0.207 0.000 2.515 24 S HA 0.055 4.525 4.470 0.000 0.000 0.231 24 S C 1.855 176.451 174.600 -0.006 0.000 0.987 24 S CA 0.921 59.191 58.200 0.116 0.000 0.936 24 S CB -0.377 62.898 63.200 0.126 0.000 0.766 24 S HN 0.195 nan 8.310 nan 0.000 0.528 25 A N 1.598 124.392 122.820 -0.043 0.000 1.935 25 A HA 0.358 4.678 4.320 0.000 0.000 0.214 25 A C 2.065 179.592 177.584 -0.095 0.000 1.178 25 A CA 0.731 52.733 52.037 -0.059 0.000 0.640 25 A CB -0.436 18.527 19.000 -0.061 0.000 0.825 25 A HN 0.552 nan 8.150 nan 0.000 0.447 26 I N -0.851 119.625 120.570 -0.156 0.000 2.339 26 I HA -0.035 4.135 4.170 0.000 0.000 0.245 26 I C 1.867 177.845 176.117 -0.233 0.000 1.096 26 I CA 1.109 62.294 61.300 -0.192 0.000 1.408 26 I CB -0.052 37.810 38.000 -0.231 0.000 1.092 26 I HN 0.185 nan 8.210 nan 0.000 0.423 27 I N 0.265 120.613 120.570 -0.370 0.000 3.645 27 I HA 0.078 4.249 4.170 0.000 0.000 0.300 27 I C 2.517 178.566 176.117 -0.114 0.000 1.260 27 I CA 0.327 61.440 61.300 -0.311 0.000 1.365 27 I CB -0.130 37.492 38.000 -0.629 0.000 1.077 27 I HN 0.051 nan 8.210 nan 0.000 0.439 28 A N 2.041 124.816 122.820 -0.074 0.000 1.902 28 A HA -0.062 4.258 4.320 0.000 0.000 0.217 28 A C -0.044 177.550 177.584 0.016 0.000 1.181 28 A CA 1.629 53.677 52.037 0.018 0.000 0.623 28 A CB -1.725 17.300 19.000 0.041 0.000 0.818 28 A HN 0.240 nan 8.150 nan 0.000 0.443 29 P HA -0.136 nan 4.420 nan 0.000 0.214 29 P C 1.803 179.104 177.300 0.001 0.000 1.163 29 P CA 1.316 64.415 63.100 -0.003 0.000 0.883 29 P CB -0.207 31.483 31.700 -0.016 0.000 0.788 30 V N -0.841 119.068 119.914 -0.009 0.000 2.332 30 V HA -0.269 3.852 4.120 0.000 0.000 0.248 30 V C 2.146 178.248 176.094 0.013 0.000 1.055 30 V CA 1.969 64.264 62.300 -0.008 0.000 1.038 30 V CB -1.004 30.804 31.823 -0.026 0.000 0.651 30 V HN -0.006 nan 8.190 nan 0.000 0.450 31 M N -0.688 118.939 119.600 0.045 0.000 2.117 31 M HA -0.109 4.371 4.480 0.000 0.000 0.262 31 M C 2.123 178.457 176.300 0.056 0.000 1.065 31 M CA 1.969 57.316 55.300 0.079 0.000 1.114 31 M CB -1.061 31.626 32.600 0.145 0.000 1.361 31 M HN 0.347 nan 8.290 nan 0.000 0.408 32 I N -0.220 120.378 120.570 0.045 0.000 2.394 32 I HA -0.266 3.905 4.170 0.000 0.000 0.251 32 I C 2.379 178.512 176.117 0.028 0.000 1.136 32 I CA 0.453 61.776 61.300 0.038 0.000 1.425 32 I CB -0.499 37.521 38.000 0.033 0.000 1.079 32 I HN 0.192 nan 8.210 nan 0.000 0.425 33 L N 1.114 122.349 121.223 0.020 0.000 1.955 33 L HA -0.199 4.141 4.340 0.000 0.000 0.213 33 L C 2.353 179.232 176.870 0.014 0.000 1.072 33 L CA 1.926 56.776 54.840 0.015 0.000 0.755 33 L CB -0.770 41.294 42.059 0.007 0.000 0.888 33 L HN 0.084 nan 8.230 nan 0.000 0.432 34 L N -1.398 119.825 121.223 0.001 0.000 1.951 34 L HA -0.300 4.040 4.340 0.000 0.000 0.222 34 L C 2.376 179.234 176.870 -0.019 0.000 1.078 34 L CA 2.041 56.868 54.840 -0.023 0.000 0.778 34 L CB -0.865 41.166 42.059 -0.047 0.000 0.893 34 L HN 0.176 nan 8.230 nan 0.000 0.436 35 V N -0.339 119.575 119.914 -0.000 0.000 2.270 35 V HA -0.186 3.934 4.120 0.000 0.000 0.245 35 V C 2.296 178.405 176.094 0.025 0.000 1.043 35 V CA 2.026 64.332 62.300 0.011 0.000 1.014 35 V CB -1.245 30.600 31.823 0.037 0.000 0.645 35 V HN 0.616 nan 8.190 nan 0.000 0.447 36 G N -1.711 107.107 108.800 0.031 0.000 2.920 36 G HA2 0.180 4.140 3.960 0.000 0.000 0.208 36 G HA3 0.180 4.140 3.960 0.000 0.000 0.208 36 G C 1.165 176.087 174.900 0.037 0.000 1.159 36 G CA 0.559 45.680 45.100 0.035 0.000 0.784 36 G HN 0.530 nan 8.290 nan 0.000 0.535 37 I N -1.471 119.122 120.570 0.039 0.000 3.680 37 I HA 0.201 4.371 4.170 0.000 0.000 0.261 37 I C 2.167 178.325 176.117 0.067 0.000 1.121 37 I CA -0.158 61.169 61.300 0.046 0.000 1.429 37 I CB -0.186 37.836 38.000 0.036 0.000 1.719 37 I HN -0.089 nan 8.210 nan 0.000 0.413 38 L N 0.966 122.229 121.223 0.066 0.000 1.989 38 L HA -0.216 4.124 4.340 0.000 0.000 0.211 38 L C 2.652 179.639 176.870 0.196 0.000 1.071 38 L CA 1.551 56.461 54.840 0.116 0.000 0.749 38 L CB -0.659 41.450 42.059 0.083 0.000 0.890 38 L HN 0.333 nan 8.230 nan 0.000 0.431 39 L N 1.586 122.861 121.223 0.087 0.000 1.956 39 L HA -0.121 4.220 4.340 0.000 0.000 0.216 39 L C -0.582 176.416 176.870 0.212 0.000 1.073 39 L CA 2.161 57.041 54.840 0.067 0.000 0.762 39 L CB -1.871 40.157 42.059 -0.052 0.000 0.889 39 L HN 0.101 nan 8.230 nan 0.000 0.433 40 P HA -0.091 nan 4.420 nan 0.000 0.244 40 P C 0.880 178.250 177.300 0.116 0.000 1.211 40 P CA 1.187 64.359 63.100 0.119 0.000 0.760 40 P CB -0.091 31.655 31.700 0.076 0.000 0.961 41 L N -2.097 119.211 121.223 0.140 0.000 3.069 41 L HA 0.362 4.702 4.340 0.000 0.000 0.271 41 L C 1.482 178.399 176.870 0.077 0.000 1.201 41 L CA 0.219 55.113 54.840 0.090 0.000 1.015 41 L CB -0.310 41.791 42.059 0.069 0.000 1.371 41 L HN 0.012 nan 8.230 nan 0.000 0.574 42 G N 1.209 110.099 108.800 0.150 0.000 2.205 42 G HA2 -0.328 3.633 3.960 0.000 0.000 0.269 42 G HA3 -0.328 3.633 3.960 0.000 0.000 0.269 42 G C 0.604 175.385 174.900 -0.197 0.000 0.977 42 G CA 0.324 45.348 45.100 -0.127 0.000 0.652 42 G HN 0.365 nan 8.290 nan 0.000 0.539 43 L N 0.532 121.819 121.223 0.107 0.000 2.869 43 L HA 0.413 4.753 4.340 0.000 0.000 0.240 43 L C 0.562 177.567 176.870 0.224 0.000 1.448 43 L CA -0.036 54.860 54.840 0.092 0.000 1.158 43 L CB -1.142 40.973 42.059 0.094 0.000 1.497 43 L HN 0.398 nan 8.230 nan 0.000 0.447 44 F N -1.193 118.755 119.950 -0.003 0.000 2.631 44 F HA 0.742 5.269 4.527 0.000 0.000 0.308 44 F C -2.696 173.099 175.800 -0.008 0.000 1.097 44 F CA -2.787 55.208 58.000 -0.009 0.000 0.952 44 F CB 0.396 39.390 39.000 -0.010 0.000 1.307 44 F HN -0.188 nan 8.300 nan 0.000 0.450 45 P HA 0.280 nan 4.420 nan 0.000 0.271 45 P C 0.684 178.061 177.300 0.129 0.000 1.216 45 P CA 0.866 64.024 63.100 0.096 0.000 0.771 45 P CB 0.910 32.652 31.700 0.071 0.000 0.864 46 G N 4.327 113.137 108.800 0.018 0.000 2.698 46 G HA2 -0.314 3.646 3.960 0.000 0.000 0.337 46 G HA3 -0.314 3.646 3.960 0.000 0.000 0.337 46 G C 0.271 175.241 174.900 0.117 0.000 1.286 46 G CA 0.688 45.807 45.100 0.033 0.000 1.000 46 G HN 0.572 nan 8.290 nan 0.000 0.547 47 D N 1.727 122.229 120.400 0.170 0.000 2.615 47 D HA 0.520 5.160 4.640 0.000 0.000 0.236 47 D C 1.964 178.398 176.300 0.224 0.000 1.233 47 D CA 0.798 54.941 54.000 0.237 0.000 0.829 47 D CB 0.067 40.949 40.800 0.136 0.000 1.024 47 D HN 0.608 nan 8.370 nan 0.000 0.490 48 A N 0.091 123.070 122.820 0.265 0.000 1.908 48 A HA -0.107 4.213 4.320 0.000 0.000 0.218 48 A C 1.587 179.078 177.584 -0.155 0.000 1.181 48 A CA 0.911 52.983 52.037 0.057 0.000 0.627 48 A CB -0.208 18.840 19.000 0.080 0.000 0.818 48 A HN 0.326 nan 8.150 nan 0.000 0.445 49 L N 1.171 122.115 121.223 -0.465 0.000 3.073 49 L HA 0.183 4.523 4.340 0.000 0.000 0.242 49 L C 0.199 176.929 176.870 -0.233 0.000 1.317 49 L CA -0.311 54.162 54.840 -0.611 0.000 1.081 49 L CB -0.215 41.076 42.059 -1.279 0.000 1.456 49 L HN 0.376 nan 8.230 nan 0.000 0.525 50 S N -2.343 113.359 115.700 0.004 0.000 2.585 50 S HA 0.160 4.630 4.470 0.000 0.000 0.277 50 S C 0.923 175.579 174.600 0.094 0.000 1.241 50 S CA -0.624 57.654 58.200 0.128 0.000 1.041 50 S CB 1.466 64.772 63.200 0.176 0.000 0.987 50 S HN 0.314 nan 8.310 nan 0.000 0.512 51 Y N 2.386 122.716 120.300 0.050 0.000 2.038 51 Y HA -0.355 4.195 4.550 0.000 0.000 0.266 51 Y C 1.993 177.921 175.900 0.046 0.000 1.220 51 Y CA 2.784 60.911 58.100 0.045 0.000 1.107 51 Y CB -0.842 37.646 38.460 0.047 0.000 0.932 51 Y HN 0.828 nan 8.280 nan 0.000 0.500 52 E N -0.070 120.131 120.200 0.002 0.000 2.097 52 E HA -0.246 4.105 4.350 0.000 0.000 0.196 52 E C 2.401 178.937 176.600 -0.106 0.000 1.000 52 E CA 1.870 58.226 56.400 -0.073 0.000 0.804 52 E CB -0.380 29.376 29.700 0.093 0.000 0.740 52 E HN 0.521 nan 8.360 nan 0.000 0.454 53 R N 0.150 120.623 120.500 -0.045 0.000 2.073 53 R HA -0.076 4.265 4.340 0.000 0.000 0.229 53 R C 2.083 178.363 176.300 -0.034 0.000 1.120 53 R CA 1.095 57.178 56.100 -0.029 0.000 0.967 53 R CB -0.117 30.172 30.300 -0.018 0.000 0.862 53 R HN 0.082 nan 8.270 nan 0.000 0.436 54 V N 1.346 121.218 119.914 -0.070 0.000 2.343 54 V HA -0.238 3.882 4.120 0.000 0.000 0.247 54 V C 2.247 178.336 176.094 -0.009 0.000 1.051 54 V CA 1.552 63.842 62.300 -0.016 0.000 1.036 54 V CB -0.497 31.303 31.823 -0.039 0.000 0.654 54 V HN 0.329 nan 8.190 nan 0.000 0.451 55 L N 0.768 121.873 121.223 -0.197 0.000 2.046 55 L HA -0.066 4.274 4.340 0.000 0.000 0.208 55 L C 2.499 179.314 176.870 -0.092 0.000 1.077 55 L CA 2.201 56.906 54.840 -0.225 0.000 0.747 55 L CB -0.839 40.916 42.059 -0.507 0.000 0.896 55 L HN 0.222 nan 8.230 nan 0.000 0.432 56 A N -0.800 121.984 122.820 -0.060 0.000 1.917 56 A HA -0.299 4.021 4.320 0.000 0.000 0.219 56 A C 2.237 179.862 177.584 0.069 0.000 1.182 56 A CA 2.163 54.203 52.037 0.005 0.000 0.633 56 A CB -1.153 17.859 19.000 0.019 0.000 0.819 56 A HN 0.573 nan 8.150 nan 0.000 0.448 57 F N 0.800 120.718 119.950 -0.054 0.000 2.098 57 F HA 0.104 4.631 4.527 0.000 0.000 0.294 57 F C 2.515 178.310 175.800 -0.010 0.000 1.107 57 F CA 1.085 59.065 58.000 -0.034 0.000 1.234 57 F CB -0.804 38.167 39.000 -0.049 0.000 1.002 57 F HN 0.226 nan 8.300 nan 0.000 0.472 58 A N -0.028 122.708 122.820 -0.139 0.000 1.986 58 A HA -0.265 4.055 4.320 0.000 0.000 0.220 58 A C 2.097 179.542 177.584 -0.231 0.000 1.171 58 A CA 2.034 53.905 52.037 -0.278 0.000 0.640 58 A CB -0.921 18.045 19.000 -0.057 0.000 0.811 58 A HN 0.677 nan 8.150 nan 0.000 0.451 59 Q N 0.295 120.016 119.800 -0.132 0.000 2.432 59 Q HA 0.034 4.374 4.340 0.000 0.000 0.205 59 Q C 0.759 176.725 176.000 -0.057 0.000 0.945 59 Q CA 0.423 56.182 55.803 -0.073 0.000 0.924 59 Q CB 0.022 28.739 28.738 -0.036 0.000 1.016 59 Q HN 0.781 nan 8.270 nan 0.000 0.503 60 S N -0.837 114.803 115.700 -0.099 0.000 2.592 60 S HA 0.070 4.540 4.470 0.000 0.000 0.271 60 S C 0.636 175.232 174.600 -0.007 0.000 1.326 60 S CA -0.806 57.377 58.200 -0.029 0.000 1.024 60 S CB 0.739 63.932 63.200 -0.012 0.000 0.921 60 S HN 0.223 nan 8.310 nan 0.000 0.527 61 F N 2.076 121.983 119.950 -0.072 0.000 2.043 61 F HA -0.133 4.394 4.527 0.000 0.000 0.297 61 F C 1.955 177.724 175.800 -0.052 0.000 1.121 61 F CA 1.551 59.518 58.000 -0.056 0.000 1.199 61 F CB -0.609 38.376 39.000 -0.024 0.000 0.968 61 F HN 0.757 nan 8.300 nan 0.000 0.478 62 I N -0.064 120.439 120.570 -0.113 0.000 2.208 62 I HA -0.255 3.916 4.170 0.000 0.000 0.245 62 I C 2.454 178.458 176.117 -0.189 0.000 1.097 62 I CA 1.895 63.093 61.300 -0.169 0.000 1.363 62 I CB -1.050 36.974 38.000 0.040 0.000 1.051 62 I HN 0.302 nan 8.210 nan 0.000 0.413 63 G N 0.284 108.827 108.800 -0.427 0.000 2.442 63 G HA2 -0.269 3.692 3.960 0.000 0.000 0.219 63 G HA3 -0.269 3.692 3.960 0.000 0.000 0.219 63 G C 1.734 176.340 174.900 -0.490 0.000 1.141 63 G CA 0.639 45.068 45.100 -1.119 0.000 0.763 63 G HN 0.356 nan 8.290 nan 0.000 0.554 64 R N -0.459 119.852 120.500 -0.314 0.000 2.070 64 R HA -0.002 4.338 4.340 0.000 0.000 0.233 64 R C 2.730 178.962 176.300 -0.113 0.000 1.137 64 R CA 1.203 57.202 56.100 -0.169 0.000 0.945 64 R CB -0.624 29.611 30.300 -0.108 0.000 0.845 64 R HN 0.266 nan 8.270 nan 0.000 0.430 65 V N 0.618 120.407 119.914 -0.209 0.000 2.295 65 V HA -0.264 3.857 4.120 0.000 0.000 0.246 65 V C 1.929 178.032 176.094 0.015 0.000 1.049 65 V CA 1.869 64.085 62.300 -0.141 0.000 1.024 65 V CB -0.509 31.138 31.823 -0.293 0.000 0.648 65 V HN 0.237 nan 8.190 nan 0.000 0.447 66 F N -0.158 119.766 119.950 -0.042 0.000 2.102 66 F HA -0.182 4.346 4.527 0.000 0.000 0.298 66 F C 2.166 178.029 175.800 0.105 0.000 1.105 66 F CA 1.593 59.659 58.000 0.111 0.000 1.239 66 F CB -0.199 38.955 39.000 0.257 0.000 0.991 66 F HN -0.010 nan 8.300 nan 0.000 0.474 67 L N -0.572 120.758 121.223 0.179 0.000 2.079 67 L HA -0.244 4.096 4.340 0.000 0.000 0.210 67 L C 2.392 179.255 176.870 -0.011 0.000 1.081 67 L CA 1.690 56.589 54.840 0.098 0.000 0.752 67 L CB -1.723 40.404 42.059 0.113 0.000 0.896 67 L HN 0.258 nan 8.230 nan 0.000 0.433 68 F N 0.941 120.797 119.950 -0.157 0.000 2.014 68 F HA -0.229 4.298 4.527 0.000 0.000 0.295 68 F C 2.440 178.074 175.800 -0.277 0.000 1.145 68 F CA 1.548 59.446 58.000 -0.171 0.000 1.178 68 F CB -0.635 38.273 39.000 -0.155 0.000 0.972 68 F HN -0.094 nan 8.300 nan 0.000 0.476 69 L N -0.391 120.503 121.223 -0.549 0.000 2.043 69 L HA -0.277 4.063 4.340 0.000 0.000 0.212 69 L C 2.514 178.759 176.870 -1.042 0.000 1.075 69 L CA 1.752 56.014 54.840 -0.964 0.000 0.752 69 L CB -0.765 40.587 42.059 -1.178 0.000 0.891 69 L HN 0.311 nan 8.230 nan 0.000 0.432 70 M N -0.424 118.703 119.600 -0.789 0.000 2.358 70 M HA -0.141 4.340 4.480 0.000 0.000 0.264 70 M C 1.798 177.957 176.300 -0.236 0.000 1.064 70 M CA 1.731 56.794 55.300 -0.396 0.000 1.093 70 M CB -0.216 32.192 32.600 -0.320 0.000 1.401 70 M HN 0.142 nan 8.290 nan 0.000 0.440 71 I N -2.609 117.795 120.570 -0.277 0.000 2.685 71 I HA -0.100 4.070 4.170 0.000 0.000 0.251 71 I C 1.946 177.932 176.117 -0.217 0.000 1.102 71 I CA 0.208 61.405 61.300 -0.171 0.000 1.442 71 I CB -0.344 37.594 38.000 -0.104 0.000 1.194 71 I HN -0.059 nan 8.210 nan 0.000 0.448 72 V N 1.519 121.211 119.914 -0.370 0.000 2.244 72 V HA -0.236 3.884 4.120 0.000 0.000 0.244 72 V C 2.471 178.483 176.094 -0.137 0.000 1.042 72 V CA 1.637 63.754 62.300 -0.305 0.000 1.006 72 V CB -0.440 31.002 31.823 -0.636 0.000 0.641 72 V HN 0.306 nan 8.190 nan 0.000 0.446 73 L N -0.202 120.839 121.223 -0.302 0.000 1.997 73 L HA -0.204 4.137 4.340 0.000 0.000 0.216 73 L C 0.167 177.030 176.870 -0.013 0.000 1.074 73 L CA 2.237 56.979 54.840 -0.164 0.000 0.763 73 L CB -2.062 39.759 42.059 -0.397 0.000 0.890 73 L HN 0.350 nan 8.230 nan 0.000 0.434 74 P HA -0.198 nan 4.420 nan 0.000 0.216 74 P C 1.956 179.274 177.300 0.029 0.000 1.150 74 P CA 1.378 64.498 63.100 0.033 0.000 0.843 74 P CB 0.071 31.791 31.700 0.034 0.000 0.787 75 L N -2.469 118.729 121.223 -0.042 0.000 1.970 75 L HA -0.185 4.155 4.340 0.000 0.000 0.212 75 L C 2.364 179.135 176.870 -0.165 0.000 1.071 75 L CA 1.785 56.541 54.840 -0.139 0.000 0.751 75 L CB -0.978 40.924 42.059 -0.261 0.000 0.889 75 L HN 0.050 nan 8.230 nan 0.000 0.432 76 W N -1.144 120.192 121.300 0.061 0.000 2.341 76 W HA -0.269 4.392 4.660 0.000 0.000 0.283 76 W C 2.826 179.486 176.519 0.234 0.000 1.215 76 W CA 1.055 58.491 57.345 0.151 0.000 1.211 76 W CB -0.620 28.896 29.460 0.093 0.000 1.131 76 W HN 0.349 nan 8.180 nan 0.000 0.552 77 C N -0.294 119.206 119.300 0.333 0.000 2.544 77 C HA 0.148 4.609 4.460 0.000 0.000 0.280 77 C C 2.925 178.117 174.990 0.336 0.000 1.295 77 C CA 1.581 60.859 59.018 0.433 0.000 1.702 77 C CB -1.324 26.583 27.740 0.279 0.000 2.090 77 C HN 0.369 nan 8.230 nan 0.000 0.493 78 G N 0.696 109.601 108.800 0.176 0.000 2.418 78 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 78 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 78 G C 1.646 176.574 174.900 0.047 0.000 1.158 78 G CA 1.022 46.184 45.100 0.103 0.000 0.771 78 G HN 0.587 nan 8.290 nan 0.000 0.545 79 L N -0.507 120.721 121.223 0.008 0.000 2.141 79 L HA -0.026 4.314 4.340 0.000 0.000 0.209 79 L C 2.568 179.343 176.870 -0.158 0.000 1.094 79 L CA 1.275 56.074 54.840 -0.067 0.000 0.763 79 L CB -0.472 41.501 42.059 -0.143 0.000 0.908 79 L HN 0.343 nan 8.230 nan 0.000 0.437 80 H N 0.363 119.395 119.070 -0.064 0.000 2.319 80 H HA -0.166 4.390 4.556 0.000 0.000 0.299 80 H C 2.493 177.781 175.328 -0.067 0.000 1.092 80 H CA 1.874 57.932 56.048 0.017 0.000 1.302 80 H CB 0.145 30.006 29.762 0.165 0.000 1.373 80 H HN 0.057 nan 8.280 nan 0.000 0.497 81 R N -0.501 120.005 120.500 0.010 0.000 2.081 81 R HA -0.124 4.217 4.340 0.000 0.000 0.235 81 R C 2.540 178.738 176.300 -0.170 0.000 1.131 81 R CA 1.893 57.950 56.100 -0.073 0.000 0.960 81 R CB -0.143 30.165 30.300 0.012 0.000 0.856 81 R HN 0.434 nan 8.270 nan 0.000 0.436 82 M N -0.969 118.488 119.600 -0.238 0.000 2.159 82 M HA -0.188 4.292 4.480 0.000 0.000 0.263 82 M C 2.211 178.065 176.300 -0.743 0.000 1.063 82 M CA 1.542 56.628 55.300 -0.357 0.000 1.110 82 M CB -0.515 31.944 32.600 -0.235 0.000 1.374 82 M HN 0.228 nan 8.290 nan 0.000 0.411 83 H N 0.221 118.574 119.070 -1.195 0.000 2.265 83 H HA -0.197 4.359 4.556 0.000 0.000 0.295 83 H C 1.704 176.600 175.328 -0.720 0.000 1.084 83 H CA 2.438 57.669 56.048 -1.361 0.000 1.261 83 H CB -0.527 28.558 29.762 -1.128 0.000 1.360 83 H HN 0.411 nan 8.280 nan 0.000 0.487 84 H N -0.581 118.073 119.070 -0.693 0.000 2.457 84 H HA 0.125 4.681 4.556 0.000 0.000 0.294 84 H C 2.218 177.368 175.328 -0.296 0.000 1.064 84 H CA 1.147 56.872 56.048 -0.539 0.000 1.330 84 H CB -0.241 29.271 29.762 -0.417 0.000 1.395 84 H HN 0.541 nan 8.280 nan 0.000 0.541 85 A N 0.285 123.007 122.820 -0.163 0.000 1.933 85 A HA -0.206 4.114 4.320 0.000 0.000 0.218 85 A C 2.113 179.650 177.584 -0.079 0.000 1.175 85 A CA 1.563 53.545 52.037 -0.092 0.000 0.628 85 A CB -0.409 18.535 19.000 -0.093 0.000 0.814 85 A HN 0.220 nan 8.150 nan 0.000 0.444 86 M N -0.906 118.611 119.600 -0.138 0.000 2.080 86 M HA -0.152 4.329 4.480 0.000 0.000 0.260 86 M C 2.064 178.351 176.300 -0.021 0.000 1.068 86 M CA 1.897 57.165 55.300 -0.053 0.000 1.109 86 M CB -0.985 31.596 32.600 -0.033 0.000 1.342 86 M HN 0.691 nan 8.290 nan 0.000 0.405 87 H N -0.322 118.650 119.070 -0.164 0.000 2.299 87 H HA -0.134 4.422 4.556 0.000 0.000 0.302 87 H C 1.341 176.634 175.328 -0.059 0.000 1.078 87 H CA 1.969 57.947 56.048 -0.117 0.000 1.323 87 H CB -0.138 29.504 29.762 -0.200 0.000 1.381 87 H HN 0.260 nan 8.280 nan 0.000 0.498 88 D N 0.718 121.182 120.400 0.107 0.000 2.158 88 D HA -0.134 4.506 4.640 0.000 0.000 0.197 88 D C 2.340 178.631 176.300 -0.015 0.000 0.995 88 D CA 0.783 54.822 54.000 0.065 0.000 0.846 88 D CB -0.226 40.605 40.800 0.051 0.000 0.941 88 D HN 0.389 nan 8.370 nan 0.000 0.456 89 L N -0.216 120.991 121.223 -0.027 0.000 2.558 89 L HA 0.077 4.418 4.340 0.000 0.000 0.225 89 L C 0.229 177.069 176.870 -0.050 0.000 1.128 89 L CA 0.135 54.956 54.840 -0.031 0.000 0.868 89 L CB -0.060 41.988 42.059 -0.019 0.000 1.006 89 L HN -0.015 nan 8.230 nan 0.000 0.454 90 K N 1.016 121.369 120.400 -0.079 0.000 3.239 90 K HA -0.150 4.170 4.320 0.000 0.000 0.270 90 K C -0.517 176.073 176.600 -0.017 0.000 1.049 90 K CA 0.492 56.739 56.287 -0.065 0.000 0.769 90 K CB -1.857 30.599 32.500 -0.073 0.000 1.305 90 K HN 0.290 nan 8.250 nan 0.000 0.469 91 I N 1.560 122.153 120.570 0.038 0.000 2.355 91 I HA 0.153 4.323 4.170 0.000 0.000 0.288 91 I C 0.686 176.921 176.117 0.197 0.000 0.999 91 I CA -0.748 60.581 61.300 0.048 0.000 1.163 91 I CB 0.966 38.986 38.000 0.034 0.000 1.316 91 I HN 0.150 nan 8.210 nan 0.000 0.454 92 H N 5.586 124.654 119.070 -0.003 0.000 2.955 92 H HA 0.255 4.811 4.556 0.000 0.000 0.290 92 H C -0.609 174.741 175.328 0.037 0.000 1.047 92 H CA -0.588 55.468 56.048 0.014 0.000 1.484 92 H CB 1.154 30.919 29.762 0.005 0.000 1.501 92 H HN 0.233 nan 8.280 nan 0.000 0.521 93 V N 7.043 127.057 119.914 0.167 0.000 2.340 93 V HA 0.124 4.244 4.120 0.000 0.000 0.277 93 V C -1.912 174.246 176.094 0.108 0.000 1.017 93 V CA -1.746 60.635 62.300 0.134 0.000 0.820 93 V CB 1.194 33.131 31.823 0.191 0.000 1.028 93 V HN 0.753 nan 8.190 nan 0.000 0.436 94 P HA 0.013 nan 4.420 nan 0.000 0.260 94 P C 0.578 177.924 177.300 0.077 0.000 1.172 94 P CA 1.080 64.217 63.100 0.063 0.000 0.760 94 P CB 0.700 32.422 31.700 0.036 0.000 0.773 95 A N 3.206 126.097 122.820 0.119 0.000 2.832 95 A HA -0.195 4.126 4.320 0.000 0.000 0.280 95 A C 1.824 179.522 177.584 0.190 0.000 1.464 95 A CA 1.230 53.395 52.037 0.212 0.000 0.804 95 A CB -2.374 16.725 19.000 0.164 0.000 1.020 95 A HN 0.722 nan 8.150 nan 0.000 0.563 96 G N -0.450 108.441 108.800 0.152 0.000 2.624 96 G HA2 -0.398 3.562 3.960 0.000 0.000 0.221 96 G HA3 -0.398 3.562 3.960 0.000 0.000 0.221 96 G C 1.374 176.274 174.900 -0.000 0.000 1.169 96 G CA 1.771 46.973 45.100 0.171 0.000 0.771 96 G HN 0.829 nan 8.290 nan 0.000 0.598 97 K N -0.624 119.703 120.400 -0.122 0.000 2.020 97 K HA -0.184 4.136 4.320 0.000 0.000 0.212 97 K C 2.285 178.734 176.600 -0.252 0.000 1.050 97 K CA 1.903 57.979 56.287 -0.352 0.000 0.929 97 K CB -0.312 32.044 32.500 -0.241 0.000 0.714 97 K HN 0.562 nan 8.250 nan 0.000 0.443 98 W N 0.058 121.347 121.300 -0.018 0.000 2.358 98 W HA -0.170 4.491 4.660 0.000 0.000 0.303 98 W C 1.972 178.446 176.519 -0.075 0.000 1.208 98 W CA 0.540 57.888 57.345 0.006 0.000 1.274 98 W CB -0.768 28.699 29.460 0.012 0.000 1.138 98 W HN -0.115 nan 8.180 nan 0.000 0.515 99 V N 0.339 120.275 119.914 0.036 0.000 2.214 99 V HA -0.352 3.768 4.120 0.000 0.000 0.244 99 V C 1.918 177.824 176.094 -0.315 0.000 1.045 99 V CA 2.025 64.209 62.300 -0.194 0.000 0.993 99 V CB -1.322 30.258 31.823 -0.406 0.000 0.633 99 V HN 0.055 nan 8.190 nan 0.000 0.449 100 F N -0.849 118.900 119.950 -0.336 0.000 2.069 100 F HA -0.202 4.325 4.527 0.000 0.000 0.298 100 F C 2.382 177.853 175.800 -0.548 0.000 1.113 100 F CA 2.153 59.853 58.000 -0.500 0.000 1.214 100 F CB -0.833 37.743 39.000 -0.706 0.000 0.978 100 F HN 0.100 nan 8.300 nan 0.000 0.474 101 Y N -0.311 119.869 120.300 -0.200 0.000 2.439 101 Y HA -0.058 4.493 4.550 0.000 0.000 0.292 101 Y C 2.511 178.358 175.900 -0.088 0.000 1.130 101 Y CA 0.314 58.282 58.100 -0.220 0.000 1.254 101 Y CB -0.843 37.466 38.460 -0.251 0.000 1.000 101 Y HN 0.069 nan 8.280 nan 0.000 0.554 102 G N 0.193 109.033 108.800 0.067 0.000 2.404 102 G HA2 -0.247 3.713 3.960 0.000 0.000 0.214 102 G HA3 -0.247 3.713 3.960 0.000 0.000 0.214 102 G C 1.518 176.432 174.900 0.022 0.000 1.189 102 G CA 0.775 45.945 45.100 0.116 0.000 0.789 102 G HN 0.275 nan 8.290 nan 0.000 0.533 103 L N 1.666 122.845 121.223 -0.074 0.000 2.021 103 L HA -0.086 4.254 4.340 0.000 0.000 0.215 103 L C 3.088 179.871 176.870 -0.145 0.000 1.074 103 L CA 2.334 57.107 54.840 -0.111 0.000 0.760 103 L CB -0.850 41.107 42.059 -0.169 0.000 0.889 103 L HN 0.276 nan 8.230 nan 0.000 0.433 104 A N -0.649 121.998 122.820 -0.288 0.000 1.851 104 A HA -0.185 4.135 4.320 0.000 0.000 0.216 104 A C 2.473 179.942 177.584 -0.191 0.000 1.195 104 A CA 2.449 54.137 52.037 -0.583 0.000 0.622 104 A CB -1.393 16.688 19.000 -1.531 0.000 0.831 104 A HN 0.608 nan 8.150 nan 0.000 0.444 105 A N -0.286 122.603 122.820 0.115 0.000 1.883 105 A HA -0.127 4.194 4.320 0.000 0.000 0.217 105 A C 2.169 179.877 177.584 0.206 0.000 1.186 105 A CA 1.642 53.903 52.037 0.374 0.000 0.624 105 A CB -0.678 18.551 19.000 0.382 0.000 0.822 105 A HN 0.523 nan 8.150 nan 0.000 0.444 106 I N -0.320 120.319 120.570 0.115 0.000 2.076 106 I HA -0.303 3.867 4.170 0.000 0.000 0.237 106 I C 2.463 178.623 176.117 0.072 0.000 1.059 106 I CA 1.551 62.900 61.300 0.081 0.000 1.317 106 I CB -0.418 37.607 38.000 0.041 0.000 1.037 106 I HN 0.314 nan 8.210 nan 0.000 0.398 107 L N -0.030 121.211 121.223 0.030 0.000 2.081 107 L HA -0.251 4.089 4.340 0.000 0.000 0.212 107 L C 2.628 179.546 176.870 0.080 0.000 1.080 107 L CA 1.645 56.499 54.840 0.023 0.000 0.754 107 L CB -1.098 40.938 42.059 -0.038 0.000 0.893 107 L HN 0.350 nan 8.230 nan 0.000 0.433 108 T N -0.419 114.215 114.554 0.133 0.000 2.652 108 T HA -0.192 4.159 4.350 0.000 0.000 0.267 108 T C 2.014 176.879 174.700 0.275 0.000 1.039 108 T CA 1.515 63.766 62.100 0.252 0.000 1.153 108 T CB -0.331 68.781 68.868 0.407 0.000 0.863 108 T HN 0.051 nan 8.240 nan 0.000 0.428 109 V N 1.145 121.182 119.914 0.206 0.000 2.233 109 V HA -0.201 3.919 4.120 0.000 0.000 0.247 109 V C 2.679 178.845 176.094 0.119 0.000 1.050 109 V CA 1.612 64.002 62.300 0.151 0.000 1.010 109 V CB -0.800 31.093 31.823 0.118 0.000 0.637 109 V HN 0.309 nan 8.190 nan 0.000 0.444 110 V N -0.213 119.760 119.914 0.099 0.000 2.250 110 V HA -0.399 3.722 4.120 0.000 0.000 0.253 110 V C 2.537 178.686 176.094 0.091 0.000 1.065 110 V CA 2.935 65.280 62.300 0.075 0.000 1.039 110 V CB -1.193 30.665 31.823 0.057 0.000 0.647 110 V HN 0.658 nan 8.190 nan 0.000 0.446 111 T N -0.078 114.554 114.554 0.132 0.000 2.720 111 T HA -0.200 4.150 4.350 0.000 0.000 0.268 111 T C 1.830 176.640 174.700 0.185 0.000 1.037 111 T CA 1.803 64.007 62.100 0.174 0.000 1.144 111 T CB -0.370 68.636 68.868 0.230 0.000 0.864 111 T HN 0.279 nan 8.240 nan 0.000 0.444 112 L N 1.093 122.421 121.223 0.175 0.000 2.012 112 L HA -0.006 4.334 4.340 0.000 0.000 0.210 112 L C 2.132 178.981 176.870 -0.035 0.000 1.073 112 L CA 1.520 56.341 54.840 -0.032 0.000 0.748 112 L CB -0.735 41.287 42.059 -0.062 0.000 0.891 112 L HN 0.302 nan 8.230 nan 0.000 0.431 113 I N -0.754 119.823 120.570 0.012 0.000 2.163 113 I HA -0.258 3.913 4.170 0.000 0.000 0.243 113 I C 2.524 178.647 176.117 0.010 0.000 1.085 113 I CA 1.397 62.702 61.300 0.007 0.000 1.347 113 I CB -1.264 36.749 38.000 0.023 0.000 1.044 113 I HN 0.412 nan 8.210 nan 0.000 0.408 114 G N 0.930 109.748 108.800 0.031 0.000 2.469 114 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 114 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 114 G C 1.677 176.589 174.900 0.020 0.000 1.150 114 G CA 1.475 46.596 45.100 0.034 0.000 0.763 114 G HN 0.429 nan 8.290 nan 0.000 0.561 115 V N -0.133 119.787 119.914 0.011 0.000 3.306 115 V HA 0.092 4.213 4.120 0.000 0.000 0.264 115 V C 2.305 178.376 176.094 -0.037 0.000 1.149 115 V CA 1.250 63.541 62.300 -0.015 0.000 1.143 115 V CB -0.082 31.729 31.823 -0.021 0.000 0.767 115 V HN 0.362 nan 8.190 nan 0.000 0.476 116 V N -0.516 119.374 119.914 -0.040 0.000 3.633 116 V HA 0.318 4.438 4.120 0.000 0.000 0.283 116 V C 0.793 176.879 176.094 -0.013 0.000 1.305 116 V CA 0.375 62.655 62.300 -0.033 0.000 1.153 116 V CB -2.080 29.716 31.823 -0.044 0.000 0.950 116 V HN 1.122 nan 8.190 nan 0.000 0.432 117 T N -1.667 112.883 114.554 -0.007 0.000 0.609 117 T HA -0.183 4.167 4.350 0.000 0.000 0.766 117 T C -0.328 174.379 174.700 0.011 0.000 0.991 117 T CA 0.090 62.192 62.100 0.003 0.000 4.041 117 T CB -1.957 66.913 68.868 0.003 0.000 2.283 117 T HN 0.404 nan 8.240 nan 0.000 0.395 118 I N 0.000 120.581 120.570 0.019 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.314 61.300 0.024 0.000 1.566 118 I CB 0.000 38.018 38.000 0.031 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494