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 3cir_1_P 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 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.000 0.000 1.302 1 I N 1.845 122.415 120.570 0.000 0.000 2.720 1 I HA 0.122 4.292 4.170 0.000 0.000 0.287 1 I C 0.947 177.064 176.117 -0.000 0.000 1.090 1 I CA -0.439 60.861 61.300 -0.000 0.000 1.384 1 I CB 0.409 38.408 38.000 -0.002 0.000 1.420 1 I HN 0.511 nan 8.210 nan 0.000 0.575 2 N N 7.405 126.106 118.700 0.000 0.000 2.355 2 N HA -0.056 4.684 4.740 0.000 0.000 0.282 2 N C -1.421 174.088 175.510 -0.001 0.000 1.374 2 N CA -0.629 52.421 53.050 0.000 0.000 0.929 2 N CB 0.694 39.181 38.487 0.001 0.000 1.278 2 N HN 0.365 nan 8.380 nan 0.000 0.491 3 P HA -0.042 nan 4.420 nan 0.000 0.230 3 P C -0.231 177.068 177.300 -0.003 0.000 1.158 3 P CA 0.879 63.978 63.100 -0.002 0.000 0.769 3 P CB 0.341 32.040 31.700 -0.001 0.000 0.807 4 N N -0.182 118.517 118.700 -0.002 0.000 2.697 4 N HA 0.206 4.946 4.740 0.000 0.000 0.253 4 N C -2.655 172.853 175.510 -0.002 0.000 1.604 4 N CA -1.643 51.405 53.050 -0.003 0.000 0.772 4 N CB 0.422 38.908 38.487 -0.002 0.000 1.267 4 N HN -0.141 nan 8.380 nan 0.000 0.510 5 P HA 0.012 nan 4.420 nan 0.000 0.272 5 P C -0.661 176.637 177.300 -0.003 0.000 1.248 5 P CA -0.018 63.080 63.100 -0.003 0.000 0.799 5 P CB 0.744 32.440 31.700 -0.006 0.000 0.997 6 K N 1.197 121.596 120.400 -0.000 0.000 2.227 6 K HA 0.163 4.483 4.320 0.000 0.000 0.280 6 K C 0.386 176.983 176.600 -0.005 0.000 1.041 6 K CA -0.671 55.616 56.287 0.000 0.000 0.905 6 K CB 0.660 33.164 32.500 0.007 0.000 1.068 6 K HN 0.362 nan 8.250 nan 0.000 0.470 7 R N 2.927 123.420 120.500 -0.010 0.000 2.623 7 R HA -0.007 4.333 4.340 0.000 0.000 0.271 7 R C -0.360 175.929 176.300 -0.018 0.000 1.043 7 R CA 0.107 56.196 56.100 -0.018 0.000 1.083 7 R CB 0.787 31.074 30.300 -0.022 0.000 0.974 7 R HN 0.631 nan 8.270 nan 0.000 0.436 8 S N 0.523 116.209 115.700 -0.024 0.000 2.669 8 S HA 0.094 4.565 4.470 0.000 0.000 0.270 8 S C 0.047 174.626 174.600 -0.035 0.000 1.225 8 S CA -0.458 57.730 58.200 -0.019 0.000 0.991 8 S CB 0.978 64.168 63.200 -0.017 0.000 0.987 8 S HN 0.788 nan 8.310 nan 0.000 0.552 9 D N 0.240 120.619 120.400 -0.035 0.000 2.433 9 D HA 0.121 4.762 4.640 0.000 0.000 0.211 9 D C 1.062 177.297 176.300 -0.108 0.000 1.114 9 D CA -0.103 53.842 54.000 -0.091 0.000 0.837 9 D CB -0.256 40.468 40.800 -0.125 0.000 0.984 9 D HN 0.501 nan 8.370 nan 0.000 0.505 10 E N 1.423 121.623 120.200 -0.001 0.000 2.187 10 E HA -0.148 4.203 4.350 0.000 0.000 0.199 10 E C -0.782 175.869 176.600 0.084 0.000 1.004 10 E CA 1.397 57.856 56.400 0.099 0.000 0.813 10 E CB -1.049 28.712 29.700 0.102 0.000 0.736 10 E HN 0.246 nan 8.360 nan 0.000 0.468 11 P HA -0.153 nan 4.420 nan 0.000 0.220 11 P C 1.027 178.368 177.300 0.068 0.000 1.144 11 P CA 0.955 64.110 63.100 0.091 0.000 0.800 11 P CB 0.132 31.841 31.700 0.016 0.000 0.772 12 V N -1.848 117.980 119.914 -0.143 0.000 2.302 12 V HA -0.161 3.960 4.120 0.000 0.000 0.243 12 V C 1.944 177.895 176.094 -0.239 0.000 1.036 12 V CA 1.621 63.744 62.300 -0.295 0.000 1.020 12 V CB -1.237 30.232 31.823 -0.590 0.000 0.657 12 V HN -0.022 nan 8.190 nan 0.000 0.453 13 F N -1.155 118.745 119.950 -0.084 0.000 2.325 13 F HA -0.078 4.449 4.527 0.000 0.000 0.299 13 F C 2.081 177.824 175.800 -0.095 0.000 1.090 13 F CA 0.645 58.592 58.000 -0.089 0.000 1.392 13 F CB -0.839 38.140 39.000 -0.034 0.000 1.053 13 F HN 0.260 nan 8.300 nan 0.000 0.521 14 W N 1.277 122.580 121.300 0.004 0.000 2.407 14 W HA 0.059 4.719 4.660 0.001 0.000 0.305 14 W C 2.496 179.061 176.519 0.076 0.000 1.196 14 W CA 1.833 59.177 57.345 -0.001 0.000 1.311 14 W CB -0.990 28.500 29.460 0.049 0.000 1.135 14 W HN 0.025 nan 8.180 nan 0.000 0.514 15 G N 1.219 110.073 108.800 0.091 0.000 2.491 15 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 15 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 15 G C 1.568 176.361 174.900 -0.177 0.000 1.180 15 G CA 1.675 46.706 45.100 -0.114 0.000 0.774 15 G HN 0.324 nan 8.290 nan 0.000 0.562 16 L N -0.567 120.580 121.223 -0.127 0.000 1.956 16 L HA -0.098 4.242 4.340 0.000 0.000 0.216 16 L C 2.627 179.461 176.870 -0.060 0.000 1.073 16 L CA 1.857 56.610 54.840 -0.144 0.000 0.762 16 L CB -0.816 41.117 42.059 -0.210 0.000 0.889 16 L HN 0.288 nan 8.230 nan 0.000 0.433 17 F N 1.025 120.876 119.950 -0.164 0.000 2.184 17 F HA -0.217 4.310 4.527 0.000 0.000 0.301 17 F C 2.035 177.715 175.800 -0.200 0.000 1.076 17 F CA 1.486 59.401 58.000 -0.141 0.000 1.295 17 F CB -0.617 38.208 39.000 -0.292 0.000 1.026 17 F HN 0.014 nan 8.300 nan 0.000 0.494 18 G N 0.071 108.635 108.800 -0.393 0.000 2.524 18 G HA2 -0.243 3.718 3.960 0.000 0.000 0.215 18 G HA3 -0.243 3.718 3.960 0.000 0.000 0.215 18 G C 1.848 176.519 174.900 -0.382 0.000 1.239 18 G CA 1.151 45.918 45.100 -0.555 0.000 0.798 18 G HN 0.628 nan 8.290 nan 0.000 0.557 19 A N 0.716 123.387 122.820 -0.248 0.000 1.986 19 A HA 0.088 4.408 4.320 0.000 0.000 0.220 19 A C 2.634 180.171 177.584 -0.078 0.000 1.171 19 A CA 2.296 54.255 52.037 -0.130 0.000 0.640 19 A CB -1.077 17.864 19.000 -0.098 0.000 0.811 19 A HN 0.620 nan 8.150 nan 0.000 0.451 20 G N -0.562 108.170 108.800 -0.114 0.000 2.484 20 G HA2 0.036 3.996 3.960 0.000 0.000 0.215 20 G HA3 0.036 3.996 3.960 0.000 0.000 0.215 20 G C 1.598 176.458 174.900 -0.067 0.000 1.219 20 G CA 1.171 46.240 45.100 -0.051 0.000 0.791 20 G HN 0.731 nan 8.290 nan 0.000 0.550 21 G N 0.322 108.964 108.800 -0.263 0.000 2.450 21 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 21 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 21 G C 1.767 176.586 174.900 -0.135 0.000 1.130 21 G CA 1.526 46.468 45.100 -0.262 0.000 0.760 21 G HN 0.360 nan 8.290 nan 0.000 0.557 22 M N -0.077 119.447 119.600 -0.128 0.000 2.086 22 M HA 0.034 4.514 4.480 0.000 0.000 0.261 22 M C 2.146 178.453 176.300 0.012 0.000 1.067 22 M CA 1.064 56.324 55.300 -0.066 0.000 1.116 22 M CB -0.775 31.785 32.600 -0.067 0.000 1.348 22 M HN 0.486 nan 8.290 nan 0.000 0.407 23 W N 0.739 121.976 121.300 -0.105 0.000 2.333 23 W HA -0.219 4.441 4.660 0.000 0.000 0.316 23 W C 2.247 178.726 176.519 -0.067 0.000 1.215 23 W CA 2.660 59.961 57.345 -0.073 0.000 1.278 23 W CB -1.286 28.127 29.460 -0.078 0.000 1.154 23 W HN 0.506 nan 8.180 nan 0.000 0.486 24 S N 0.666 116.531 115.700 0.274 0.000 2.507 24 S HA -0.015 4.455 4.470 0.000 0.000 0.235 24 S C 1.939 176.549 174.600 0.018 0.000 0.988 24 S CA 1.149 59.446 58.200 0.162 0.000 0.944 24 S CB -0.631 62.641 63.200 0.120 0.000 0.762 24 S HN 0.259 nan 8.310 nan 0.000 0.526 25 A N 1.406 124.210 122.820 -0.026 0.000 1.903 25 A HA 0.279 4.599 4.320 0.000 0.000 0.213 25 A C 1.991 179.527 177.584 -0.080 0.000 1.185 25 A CA 0.826 52.833 52.037 -0.049 0.000 0.628 25 A CB -0.514 18.453 19.000 -0.055 0.000 0.830 25 A HN 0.460 nan 8.150 nan 0.000 0.446 26 I N -0.028 120.462 120.570 -0.135 0.000 2.141 26 I HA -0.105 4.066 4.170 0.000 0.000 0.236 26 I C 2.105 178.105 176.117 -0.195 0.000 1.071 26 I CA 1.390 62.587 61.300 -0.172 0.000 1.345 26 I CB -0.271 37.592 38.000 -0.228 0.000 1.066 26 I HN 0.244 nan 8.210 nan 0.000 0.406 27 I N -0.113 120.268 120.570 -0.315 0.000 3.030 27 I HA -0.015 4.155 4.170 0.000 0.000 0.270 27 I C 2.464 178.535 176.117 -0.077 0.000 1.211 27 I CA 0.632 61.790 61.300 -0.237 0.000 1.479 27 I CB -0.477 37.257 38.000 -0.443 0.000 1.105 27 I HN 0.123 nan 8.210 nan 0.000 0.447 28 A N 2.230 125.025 122.820 -0.042 0.000 1.859 28 A HA -0.138 4.182 4.320 0.000 0.000 0.217 28 A C 0.092 177.686 177.584 0.017 0.000 1.198 28 A CA 1.894 53.949 52.037 0.029 0.000 0.629 28 A CB -1.978 17.048 19.000 0.043 0.000 0.830 28 A HN 0.229 nan 8.150 nan 0.000 0.446 29 P HA -0.211 nan 4.420 nan 0.000 0.216 29 P C 1.798 179.102 177.300 0.007 0.000 1.167 29 P CA 1.837 64.937 63.100 0.001 0.000 0.914 29 P CB -0.255 31.438 31.700 -0.012 0.000 0.793 30 V N -1.438 118.476 119.914 0.001 0.000 2.392 30 V HA -0.259 3.861 4.120 0.000 0.000 0.249 30 V C 2.080 178.192 176.094 0.031 0.000 1.059 30 V CA 1.957 64.262 62.300 0.008 0.000 1.051 30 V CB -1.019 30.802 31.823 -0.004 0.000 0.658 30 V HN -0.008 nan 8.190 nan 0.000 0.455 31 M N -0.548 119.083 119.600 0.052 0.000 2.117 31 M HA -0.077 4.403 4.480 0.000 0.000 0.262 31 M C 2.099 178.430 176.300 0.052 0.000 1.065 31 M CA 1.918 57.264 55.300 0.077 0.000 1.114 31 M CB -1.056 31.604 32.600 0.100 0.000 1.361 31 M HN 0.344 nan 8.290 nan 0.000 0.408 32 I N -0.357 120.237 120.570 0.039 0.000 2.546 32 I HA -0.256 3.914 4.170 0.000 0.000 0.255 32 I C 2.306 178.441 176.117 0.029 0.000 1.163 32 I CA 0.422 61.741 61.300 0.032 0.000 1.457 32 I CB -0.399 37.617 38.000 0.026 0.000 1.092 32 I HN 0.191 nan 8.210 nan 0.000 0.434 33 L N 0.798 122.037 121.223 0.027 0.000 1.988 33 L HA -0.143 4.197 4.340 0.000 0.000 0.207 33 L C 2.294 179.183 176.870 0.032 0.000 1.071 33 L CA 1.795 56.651 54.840 0.026 0.000 0.744 33 L CB -0.580 41.492 42.059 0.020 0.000 0.893 33 L HN 0.073 nan 8.230 nan 0.000 0.433 34 L N -1.226 120.013 121.223 0.027 0.000 1.944 34 L HA -0.293 4.047 4.340 0.000 0.000 0.218 34 L C 2.413 179.295 176.870 0.019 0.000 1.075 34 L CA 1.982 56.834 54.840 0.020 0.000 0.767 34 L CB -0.773 41.291 42.059 0.008 0.000 0.890 34 L HN 0.152 nan 8.230 nan 0.000 0.434 35 V N -0.369 119.559 119.914 0.024 0.000 2.307 35 V HA -0.172 3.948 4.120 0.000 0.000 0.245 35 V C 2.303 178.416 176.094 0.032 0.000 1.045 35 V CA 2.001 64.315 62.300 0.024 0.000 1.024 35 V CB -0.999 30.845 31.823 0.035 0.000 0.651 35 V HN 0.623 nan 8.190 nan 0.000 0.449 36 G N -1.687 107.133 108.800 0.033 0.000 2.813 36 G HA2 0.108 4.068 3.960 0.000 0.000 0.209 36 G HA3 0.108 4.068 3.960 0.000 0.000 0.209 36 G C 1.221 176.143 174.900 0.038 0.000 1.150 36 G CA 0.491 45.611 45.100 0.033 0.000 0.785 36 G HN 0.509 nan 8.290 nan 0.000 0.535 37 I N -1.312 119.284 120.570 0.044 0.000 3.685 37 I HA 0.189 4.359 4.170 0.000 0.000 0.258 37 I C 2.197 178.357 176.117 0.071 0.000 1.135 37 I CA -0.120 61.210 61.300 0.049 0.000 1.436 37 I CB -0.139 37.885 38.000 0.040 0.000 1.670 37 I HN -0.072 nan 8.210 nan 0.000 0.424 38 L N 1.013 122.284 121.223 0.081 0.000 2.017 38 L HA -0.206 4.134 4.340 0.000 0.000 0.208 38 L C 2.643 179.649 176.870 0.226 0.000 1.073 38 L CA 1.302 56.221 54.840 0.132 0.000 0.745 38 L CB -0.576 41.555 42.059 0.120 0.000 0.894 38 L HN 0.330 nan 8.230 nan 0.000 0.432 39 L N 1.571 122.884 121.223 0.151 0.000 1.970 39 L HA -0.092 4.248 4.340 0.000 0.000 0.212 39 L C -0.392 176.618 176.870 0.233 0.000 1.071 39 L CA 2.086 57.016 54.840 0.151 0.000 0.751 39 L CB -1.878 40.178 42.059 -0.004 0.000 0.889 39 L HN 0.088 nan 8.230 nan 0.000 0.432 40 P HA -0.142 nan 4.420 nan 0.000 0.228 40 P C 1.169 178.532 177.300 0.106 0.000 1.151 40 P CA 1.398 64.565 63.100 0.112 0.000 0.770 40 P CB -0.002 31.742 31.700 0.073 0.000 0.786 41 L N -1.989 119.305 121.223 0.118 0.000 2.959 41 L HA 0.401 4.741 4.340 0.000 0.000 0.259 41 L C 1.403 178.300 176.870 0.044 0.000 1.185 41 L CA 0.191 55.072 54.840 0.069 0.000 0.998 41 L CB -0.486 41.604 42.059 0.051 0.000 1.337 41 L HN -0.029 nan 8.230 nan 0.000 0.555 42 G N 1.283 110.150 108.800 0.112 0.000 2.233 42 G HA2 -0.311 3.649 3.960 0.000 0.000 0.270 42 G HA3 -0.311 3.649 3.960 0.000 0.000 0.270 42 G C 0.472 175.153 174.900 -0.366 0.000 1.011 42 G CA 0.203 45.190 45.100 -0.188 0.000 0.762 42 G HN 0.364 nan 8.290 nan 0.000 0.511 43 L N 0.354 121.567 121.223 -0.018 0.000 2.511 43 L HA 0.463 4.804 4.340 0.000 0.000 0.239 43 L C 0.418 177.347 176.870 0.099 0.000 1.400 43 L CA -0.298 54.537 54.840 -0.009 0.000 1.226 43 L CB -0.913 41.175 42.059 0.048 0.000 1.475 43 L HN 0.374 nan 8.230 nan 0.000 0.428 44 F N -0.527 119.425 119.950 0.003 0.000 2.608 44 F HA 0.688 5.215 4.527 0.000 0.000 0.309 44 F C -2.677 173.122 175.800 -0.001 0.000 1.103 44 F CA -2.843 55.156 58.000 -0.001 0.000 0.954 44 F CB 0.312 39.312 39.000 0.000 0.000 1.267 44 F HN -0.123 nan 8.300 nan 0.000 0.444 45 P HA 0.245 nan 4.420 nan 0.000 0.267 45 P C 0.737 178.121 177.300 0.139 0.000 1.205 45 P CA 0.989 64.134 63.100 0.075 0.000 0.765 45 P CB 0.813 32.554 31.700 0.068 0.000 0.828 46 G N 4.578 113.404 108.800 0.044 0.000 2.698 46 G HA2 -0.324 3.636 3.960 0.000 0.000 0.346 46 G HA3 -0.324 3.636 3.960 0.000 0.000 0.346 46 G C 0.411 175.439 174.900 0.214 0.000 1.287 46 G CA 0.799 45.946 45.100 0.078 0.000 0.990 46 G HN 0.610 nan 8.290 nan 0.000 0.545 47 D N 1.622 122.143 120.400 0.201 0.000 2.388 47 D HA 0.416 5.056 4.640 0.000 0.000 0.221 47 D C 2.231 178.621 176.300 0.149 0.000 1.133 47 D CA 0.802 54.938 54.000 0.225 0.000 0.831 47 D CB 0.011 40.890 40.800 0.133 0.000 0.962 47 D HN 0.606 nan 8.370 nan 0.000 0.502 48 A N 0.575 123.492 122.820 0.163 0.000 1.958 48 A HA -0.149 4.172 4.320 0.000 0.000 0.221 48 A C 1.538 179.024 177.584 -0.165 0.000 1.178 48 A CA 1.011 53.057 52.037 0.015 0.000 0.642 48 A CB -0.295 18.735 19.000 0.050 0.000 0.816 48 A HN 0.304 nan 8.150 nan 0.000 0.453 49 L N 0.864 121.818 121.223 -0.448 0.000 3.030 49 L HA 0.231 4.572 4.340 0.000 0.000 0.252 49 L C 0.106 176.780 176.870 -0.326 0.000 1.316 49 L CA -0.304 54.196 54.840 -0.567 0.000 0.975 49 L CB 0.197 41.642 42.059 -1.024 0.000 1.357 49 L HN 0.348 nan 8.230 nan 0.000 0.534 50 S N -2.254 113.400 115.700 -0.077 0.000 2.608 50 S HA 0.229 4.700 4.470 0.000 0.000 0.291 50 S C 0.901 175.548 174.600 0.077 0.000 1.146 50 S CA -0.623 57.615 58.200 0.062 0.000 1.043 50 S CB 1.560 64.836 63.200 0.127 0.000 1.037 50 S HN 0.350 nan 8.310 nan 0.000 0.520 51 Y N 2.156 122.471 120.300 0.025 0.000 2.096 51 Y HA -0.297 4.254 4.550 0.000 0.000 0.278 51 Y C 1.890 177.811 175.900 0.035 0.000 1.192 51 Y CA 2.693 60.810 58.100 0.029 0.000 1.143 51 Y CB -0.579 37.901 38.460 0.032 0.000 0.963 51 Y HN 0.822 nan 8.280 nan 0.000 0.505 52 E N -0.016 120.231 120.200 0.078 0.000 2.051 52 E HA -0.178 4.172 4.350 0.000 0.000 0.192 52 E C 2.393 178.935 176.600 -0.097 0.000 0.991 52 E CA 1.643 58.017 56.400 -0.043 0.000 0.799 52 E CB -0.380 29.381 29.700 0.102 0.000 0.748 52 E HN 0.461 nan 8.360 nan 0.000 0.449 53 R N 0.240 120.723 120.500 -0.029 0.000 2.092 53 R HA -0.082 4.259 4.340 0.000 0.000 0.231 53 R C 2.049 178.346 176.300 -0.005 0.000 1.119 53 R CA 0.957 57.050 56.100 -0.012 0.000 0.970 53 R CB -0.116 30.181 30.300 -0.004 0.000 0.864 53 R HN 0.068 nan 8.270 nan 0.000 0.440 54 V N 1.273 121.162 119.914 -0.041 0.000 2.237 54 V HA -0.271 3.849 4.120 0.000 0.000 0.245 54 V C 2.266 178.353 176.094 -0.012 0.000 1.046 54 V CA 1.737 64.044 62.300 0.012 0.000 1.007 54 V CB -0.677 31.131 31.823 -0.026 0.000 0.638 54 V HN 0.312 nan 8.190 nan 0.000 0.445 55 L N 0.930 122.020 121.223 -0.222 0.000 1.990 55 L HA -0.212 4.128 4.340 0.000 0.000 0.213 55 L C 2.506 179.291 176.870 -0.142 0.000 1.072 55 L CA 2.580 57.248 54.840 -0.288 0.000 0.755 55 L CB -1.089 40.573 42.059 -0.662 0.000 0.889 55 L HN 0.274 nan 8.230 nan 0.000 0.432 56 A N -1.359 121.400 122.820 -0.100 0.000 1.986 56 A HA -0.297 4.023 4.320 0.000 0.000 0.220 56 A C 2.229 179.837 177.584 0.040 0.000 1.171 56 A CA 2.140 54.164 52.037 -0.022 0.000 0.640 56 A CB -1.117 17.885 19.000 0.003 0.000 0.811 56 A HN 0.612 nan 8.150 nan 0.000 0.451 57 F N 0.677 120.594 119.950 -0.056 0.000 2.118 57 F HA 0.190 4.717 4.527 0.000 0.000 0.293 57 F C 2.442 178.236 175.800 -0.009 0.000 1.102 57 F CA 0.860 58.842 58.000 -0.030 0.000 1.247 57 F CB -0.798 38.181 39.000 -0.036 0.000 1.017 57 F HN 0.212 nan 8.300 nan 0.000 0.475 58 A N 0.238 122.869 122.820 -0.314 0.000 1.986 58 A HA -0.260 4.060 4.320 0.000 0.000 0.220 58 A C 2.083 179.498 177.584 -0.281 0.000 1.171 58 A CA 2.059 53.873 52.037 -0.372 0.000 0.640 58 A CB -0.901 18.018 19.000 -0.135 0.000 0.811 58 A HN 0.685 nan 8.150 nan 0.000 0.451 59 Q N 0.256 119.949 119.800 -0.179 0.000 2.425 59 Q HA 0.043 4.383 4.340 0.000 0.000 0.204 59 Q C 0.618 176.572 176.000 -0.077 0.000 0.933 59 Q CA 0.413 56.154 55.803 -0.104 0.000 0.939 59 Q CB 0.016 28.717 28.738 -0.060 0.000 1.044 59 Q HN 0.752 nan 8.270 nan 0.000 0.513 60 S N -0.653 114.977 115.700 -0.116 0.000 2.565 60 S HA 0.082 4.552 4.470 0.000 0.000 0.274 60 S C 0.659 175.251 174.600 -0.013 0.000 1.309 60 S CA -0.812 57.372 58.200 -0.026 0.000 1.043 60 S CB 0.794 63.999 63.200 0.009 0.000 0.939 60 S HN 0.249 nan 8.310 nan 0.000 0.504 61 F N 3.326 123.239 119.950 -0.061 0.000 2.039 61 F HA -0.260 4.267 4.527 0.000 0.000 0.296 61 F C 1.907 177.688 175.800 -0.032 0.000 1.119 61 F CA 2.120 60.095 58.000 -0.042 0.000 1.211 61 F CB -0.592 38.399 39.000 -0.015 0.000 0.956 61 F HN 0.776 nan 8.300 nan 0.000 0.496 62 I N 0.036 120.536 120.570 -0.117 0.000 2.151 62 I HA -0.264 3.906 4.170 0.000 0.000 0.243 62 I C 2.463 178.488 176.117 -0.153 0.000 1.080 62 I CA 2.095 63.293 61.300 -0.171 0.000 1.339 62 I CB -1.156 36.880 38.000 0.060 0.000 1.039 62 I HN 0.315 nan 8.210 nan 0.000 0.409 63 G N 0.545 109.147 108.800 -0.329 0.000 2.442 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 63 G C 1.675 176.356 174.900 -0.365 0.000 1.141 63 G CA 0.804 45.390 45.100 -0.857 0.000 0.763 63 G HN 0.421 nan 8.290 nan 0.000 0.554 64 R N 0.077 120.408 120.500 -0.282 0.000 2.070 64 R HA -0.054 4.286 4.340 0.000 0.000 0.232 64 R C 2.893 179.146 176.300 -0.078 0.000 1.138 64 R CA 1.756 57.757 56.100 -0.164 0.000 0.936 64 R CB -1.012 29.198 30.300 -0.150 0.000 0.839 64 R HN 0.415 nan 8.270 nan 0.000 0.429 65 V N -0.444 119.378 119.914 -0.154 0.000 2.287 65 V HA -0.258 3.862 4.120 0.000 0.000 0.248 65 V C 2.040 178.209 176.094 0.126 0.000 1.053 65 V CA 1.861 64.135 62.300 -0.042 0.000 1.027 65 V CB -0.999 30.720 31.823 -0.174 0.000 0.646 65 V HN 0.216 nan 8.190 nan 0.000 0.447 66 F N 1.424 121.390 119.950 0.027 0.000 2.043 66 F HA -0.194 4.334 4.527 0.000 0.000 0.297 66 F C 2.123 178.006 175.800 0.139 0.000 1.118 66 F CA 2.368 60.475 58.000 0.179 0.000 1.202 66 F CB -0.652 38.507 39.000 0.264 0.000 0.965 66 F HN 0.125 nan 8.300 nan 0.000 0.482 67 L N -0.987 120.287 121.223 0.085 0.000 2.043 67 L HA -0.275 4.065 4.340 0.000 0.000 0.212 67 L C 2.491 179.305 176.870 -0.094 0.000 1.075 67 L CA 1.736 56.546 54.840 -0.050 0.000 0.752 67 L CB -1.069 41.013 42.059 0.038 0.000 0.891 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 F N 0.951 120.798 119.950 -0.172 0.000 2.025 68 F HA -0.267 4.260 4.527 0.000 0.000 0.297 68 F C 2.257 177.884 175.800 -0.288 0.000 1.132 68 F CA 1.728 59.618 58.000 -0.182 0.000 1.191 68 F CB -0.559 38.355 39.000 -0.142 0.000 0.963 68 F HN -0.151 nan 8.300 nan 0.000 0.481 69 L N -0.537 120.341 121.223 -0.576 0.000 1.970 69 L HA -0.295 4.045 4.340 0.000 0.000 0.212 69 L C 2.576 178.796 176.870 -1.084 0.000 1.071 69 L CA 1.856 56.087 54.840 -1.016 0.000 0.751 69 L CB -0.908 40.344 42.059 -1.346 0.000 0.889 69 L HN 0.285 nan 8.230 nan 0.000 0.432 70 M N -0.080 119.009 119.600 -0.850 0.000 2.146 70 M HA -0.260 4.220 4.480 0.000 0.000 0.256 70 M C 1.880 177.974 176.300 -0.343 0.000 1.075 70 M CA 1.956 56.991 55.300 -0.442 0.000 1.082 70 M CB -0.362 31.982 32.600 -0.426 0.000 1.355 70 M HN 0.201 nan 8.290 nan 0.000 0.402 71 I N -2.781 117.562 120.570 -0.378 0.000 2.729 71 I HA -0.098 4.072 4.170 0.000 0.000 0.256 71 I C 1.981 177.886 176.117 -0.353 0.000 1.115 71 I CA 0.331 61.463 61.300 -0.281 0.000 1.446 71 I CB -0.583 37.297 38.000 -0.200 0.000 1.176 71 I HN -0.005 nan 8.210 nan 0.000 0.446 72 V N 2.008 121.603 119.914 -0.532 0.000 2.237 72 V HA -0.258 3.862 4.120 0.000 0.000 0.245 72 V C 2.539 178.454 176.094 -0.299 0.000 1.046 72 V CA 1.802 63.801 62.300 -0.502 0.000 1.007 72 V CB -0.716 30.588 31.823 -0.864 0.000 0.638 72 V HN 0.326 nan 8.190 nan 0.000 0.445 73 L N -0.137 120.843 121.223 -0.405 0.000 2.013 73 L HA -0.171 4.169 4.340 0.000 0.000 0.212 73 L C 0.195 177.004 176.870 -0.102 0.000 1.073 73 L CA 2.008 56.702 54.840 -0.244 0.000 0.753 73 L CB -2.186 39.556 42.059 -0.529 0.000 0.890 73 L HN 0.353 nan 8.230 nan 0.000 0.432 74 P HA -0.199 nan 4.420 nan 0.000 0.215 74 P C 2.019 179.310 177.300 -0.016 0.000 1.157 74 P CA 1.394 64.473 63.100 -0.036 0.000 0.874 74 P CB 0.052 31.727 31.700 -0.042 0.000 0.790 75 L N -2.213 118.954 121.223 -0.093 0.000 1.978 75 L HA -0.219 4.121 4.340 0.000 0.000 0.218 75 L C 2.470 179.307 176.870 -0.056 0.000 1.075 75 L CA 1.966 56.721 54.840 -0.142 0.000 0.767 75 L CB -1.083 40.783 42.059 -0.322 0.000 0.890 75 L HN 0.059 nan 8.230 nan 0.000 0.434 76 W N -1.130 120.173 121.300 0.006 0.000 2.331 76 W HA -0.299 4.361 4.660 0.000 0.000 0.291 76 W C 2.887 179.517 176.519 0.186 0.000 1.214 76 W CA 0.874 58.274 57.345 0.092 0.000 1.228 76 W CB -0.631 28.865 29.460 0.059 0.000 1.135 76 W HN 0.375 nan 8.180 nan 0.000 0.537 77 C N 0.083 119.594 119.300 0.351 0.000 2.489 77 C HA 0.058 4.518 4.460 0.000 0.000 0.279 77 C C 2.954 178.185 174.990 0.402 0.000 1.266 77 C CA 1.760 61.019 59.018 0.401 0.000 1.707 77 C CB -1.399 26.408 27.740 0.112 0.000 2.059 77 C HN 0.405 nan 8.230 nan 0.000 0.481 78 G N 0.513 109.432 108.800 0.199 0.000 2.421 78 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 78 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 78 G C 1.647 176.594 174.900 0.079 0.000 1.171 78 G CA 1.047 46.220 45.100 0.122 0.000 0.775 78 G HN 0.592 nan 8.290 nan 0.000 0.543 79 L N -0.513 120.738 121.223 0.048 0.000 2.156 79 L HA -0.007 4.333 4.340 0.000 0.000 0.208 79 L C 2.578 179.358 176.870 -0.151 0.000 1.095 79 L CA 1.057 55.874 54.840 -0.038 0.000 0.770 79 L CB -0.400 41.618 42.059 -0.069 0.000 0.914 79 L HN 0.313 nan 8.230 nan 0.000 0.439 80 H N 0.785 119.827 119.070 -0.047 0.000 2.319 80 H HA -0.153 4.403 4.556 0.000 0.000 0.299 80 H C 2.384 177.687 175.328 -0.041 0.000 1.092 80 H CA 1.855 57.891 56.048 -0.019 0.000 1.302 80 H CB 0.140 30.056 29.762 0.257 0.000 1.373 80 H HN 0.107 nan 8.280 nan 0.000 0.497 81 R N -0.535 119.974 120.500 0.016 0.000 2.096 81 R HA -0.093 4.247 4.340 0.000 0.000 0.235 81 R C 2.513 178.707 176.300 -0.176 0.000 1.127 81 R CA 1.669 57.741 56.100 -0.046 0.000 0.968 81 R CB -0.207 30.172 30.300 0.131 0.000 0.861 81 R HN 0.411 nan 8.270 nan 0.000 0.440 82 M N -0.578 118.871 119.600 -0.252 0.000 2.229 82 M HA -0.142 4.338 4.480 0.000 0.000 0.264 82 M C 2.201 178.048 176.300 -0.756 0.000 1.063 82 M CA 1.430 56.498 55.300 -0.386 0.000 1.114 82 M CB -0.345 32.069 32.600 -0.310 0.000 1.387 82 M HN 0.207 nan 8.290 nan 0.000 0.420 83 H N 0.112 118.494 119.070 -1.147 0.000 2.293 83 H HA -0.166 4.390 4.556 0.000 0.000 0.300 83 H C 1.905 176.826 175.328 -0.680 0.000 1.082 83 H CA 2.013 57.317 56.048 -1.240 0.000 1.308 83 H CB -0.278 28.843 29.762 -1.067 0.000 1.375 83 H HN 0.341 nan 8.280 nan 0.000 0.495 84 H N -0.399 118.329 119.070 -0.570 0.000 2.518 84 H HA 0.007 4.564 4.556 0.000 0.000 0.289 84 H C 2.139 177.300 175.328 -0.279 0.000 1.051 84 H CA 0.912 56.696 56.048 -0.440 0.000 1.280 84 H CB -0.298 29.228 29.762 -0.393 0.000 1.380 84 H HN 0.565 nan 8.280 nan 0.000 0.566 85 A N 1.074 123.786 122.820 -0.180 0.000 1.873 85 A HA -0.145 4.175 4.320 0.000 0.000 0.215 85 A C 2.413 179.947 177.584 -0.083 0.000 1.186 85 A CA 1.150 53.125 52.037 -0.102 0.000 0.616 85 A CB -0.278 18.657 19.000 -0.108 0.000 0.823 85 A HN 0.116 nan 8.150 nan 0.000 0.442 86 M N -0.331 119.185 119.600 -0.140 0.000 2.088 86 M HA -0.205 4.275 4.480 0.000 0.000 0.256 86 M C 2.086 178.371 176.300 -0.026 0.000 1.071 86 M CA 1.977 57.237 55.300 -0.066 0.000 1.097 86 M CB -1.943 30.624 32.600 -0.055 0.000 1.315 86 M HN 0.673 nan 8.290 nan 0.000 0.406 87 H N 0.795 119.775 119.070 -0.149 0.000 2.267 87 H HA -0.158 4.398 4.556 0.000 0.000 0.297 87 H C 1.391 176.694 175.328 -0.041 0.000 1.080 87 H CA 2.118 58.112 56.048 -0.090 0.000 1.278 87 H CB -0.123 29.561 29.762 -0.130 0.000 1.365 87 H HN 0.312 nan 8.280 nan 0.000 0.489 88 D N 0.680 121.166 120.400 0.143 0.000 2.190 88 D HA -0.141 4.499 4.640 0.000 0.000 0.200 88 D C 2.193 178.503 176.300 0.015 0.000 0.992 88 D CA 0.736 54.788 54.000 0.086 0.000 0.854 88 D CB -0.225 40.606 40.800 0.051 0.000 0.936 88 D HN 0.397 nan 8.370 nan 0.000 0.462 89 L N 0.006 121.225 121.223 -0.006 0.000 2.591 89 L HA 0.083 4.423 4.340 0.000 0.000 0.228 89 L C 0.411 177.259 176.870 -0.036 0.000 1.133 89 L CA 0.042 54.871 54.840 -0.019 0.000 0.880 89 L CB -0.106 41.943 42.059 -0.016 0.000 1.033 89 L HN -0.077 nan 8.230 nan 0.000 0.450 90 K N 0.567 120.935 120.400 -0.054 0.000 3.035 90 K HA -0.188 4.132 4.320 0.000 0.000 0.262 90 K C -0.174 176.415 176.600 -0.019 0.000 1.024 90 K CA 0.618 56.875 56.287 -0.049 0.000 0.748 90 K CB -1.851 30.622 32.500 -0.045 0.000 1.247 90 K HN 0.347 nan 8.250 nan 0.000 0.482 91 I N 1.938 122.511 120.570 0.006 0.000 2.297 91 I HA 0.092 4.262 4.170 0.000 0.000 0.291 91 I C 0.852 177.053 176.117 0.141 0.000 1.033 91 I CA -0.574 60.730 61.300 0.006 0.000 1.253 91 I CB 0.505 38.511 38.000 0.010 0.000 1.396 91 I HN 0.109 nan 8.210 nan 0.000 0.476 92 H N 5.552 124.614 119.070 -0.014 0.000 2.929 92 H HA 0.273 4.830 4.556 0.000 0.000 0.317 92 H C -0.609 174.740 175.328 0.035 0.000 1.031 92 H CA -0.610 55.440 56.048 0.004 0.000 1.466 92 H CB 0.960 30.721 29.762 -0.002 0.000 1.482 92 H HN 0.262 nan 8.280 nan 0.000 0.561 93 V N 6.223 126.240 119.914 0.172 0.000 2.488 93 V HA 0.157 4.277 4.120 0.000 0.000 0.293 93 V C -1.913 174.265 176.094 0.140 0.000 1.027 93 V CA -1.642 60.747 62.300 0.148 0.000 0.862 93 V CB 1.613 33.554 31.823 0.196 0.000 1.008 93 V HN 0.760 nan 8.190 nan 0.000 0.428 94 P HA 0.258 nan 4.420 nan 0.000 0.268 94 P C 0.497 177.874 177.300 0.130 0.000 1.205 94 P CA 0.634 63.794 63.100 0.099 0.000 0.771 94 P CB 1.100 32.836 31.700 0.060 0.000 0.858 95 A N 2.229 125.157 122.820 0.181 0.000 2.774 95 A HA -0.218 4.102 4.320 0.000 0.000 0.290 95 A C 1.792 179.566 177.584 0.316 0.000 1.484 95 A CA 1.537 53.762 52.037 0.313 0.000 0.863 95 A CB -2.358 16.763 19.000 0.202 0.000 0.989 95 A HN 0.817 nan 8.150 nan 0.000 0.554 96 G N -0.210 108.750 108.800 0.267 0.000 2.732 96 G HA2 -0.408 3.552 3.960 0.000 0.000 0.222 96 G HA3 -0.408 3.552 3.960 0.000 0.000 0.222 96 G C 1.485 176.516 174.900 0.218 0.000 1.203 96 G CA 1.440 46.737 45.100 0.327 0.000 0.780 96 G HN 0.706 nan 8.290 nan 0.000 0.621 97 K N -0.265 120.163 120.400 0.048 0.000 2.034 97 K HA -0.198 4.122 4.320 0.000 0.000 0.214 97 K C 2.270 178.821 176.600 -0.083 0.000 1.051 97 K CA 1.881 58.044 56.287 -0.205 0.000 0.931 97 K CB -0.445 31.918 32.500 -0.229 0.000 0.715 97 K HN 0.582 nan 8.250 nan 0.000 0.446 98 W N 0.933 122.277 121.300 0.074 0.000 2.317 98 W HA -0.249 4.411 4.660 0.000 0.000 0.318 98 W C 2.308 178.809 176.519 -0.031 0.000 1.227 98 W CA 0.867 58.244 57.345 0.053 0.000 1.269 98 W CB -1.054 28.427 29.460 0.035 0.000 1.155 98 W HN -0.159 nan 8.180 nan 0.000 0.484 99 V N 0.248 120.220 119.914 0.096 0.000 2.215 99 V HA -0.377 3.743 4.120 0.000 0.000 0.249 99 V C 1.854 177.746 176.094 -0.337 0.000 1.054 99 V CA 2.175 64.355 62.300 -0.199 0.000 1.012 99 V CB -1.343 30.190 31.823 -0.483 0.000 0.639 99 V HN 0.095 nan 8.190 nan 0.000 0.448 100 F N -1.164 118.669 119.950 -0.196 0.000 2.113 100 F HA -0.128 4.399 4.527 0.000 0.000 0.297 100 F C 2.352 177.895 175.800 -0.428 0.000 1.103 100 F CA 1.882 59.658 58.000 -0.373 0.000 1.248 100 F CB -0.733 37.924 39.000 -0.572 0.000 0.999 100 F HN 0.093 nan 8.300 nan 0.000 0.475 101 Y N -0.237 120.026 120.300 -0.062 0.000 2.314 101 Y HA -0.002 4.548 4.550 0.000 0.000 0.293 101 Y C 2.551 178.449 175.900 -0.004 0.000 1.129 101 Y CA 0.664 58.736 58.100 -0.047 0.000 1.201 101 Y CB -1.064 37.305 38.460 -0.152 0.000 0.999 101 Y HN 0.030 nan 8.280 nan 0.000 0.541 102 G N 0.404 109.286 108.800 0.137 0.000 2.414 102 G HA2 -0.270 3.691 3.960 0.000 0.000 0.215 102 G HA3 -0.270 3.691 3.960 0.000 0.000 0.215 102 G C 1.612 176.525 174.900 0.022 0.000 1.188 102 G CA 1.030 46.217 45.100 0.145 0.000 0.783 102 G HN 0.316 nan 8.290 nan 0.000 0.537 103 L N 1.721 122.912 121.223 -0.054 0.000 2.010 103 L HA -0.122 4.218 4.340 0.000 0.000 0.219 103 L C 3.030 179.791 176.870 -0.180 0.000 1.077 103 L CA 2.589 57.360 54.840 -0.114 0.000 0.773 103 L CB -1.002 40.962 42.059 -0.160 0.000 0.892 103 L HN 0.282 nan 8.230 nan 0.000 0.436 104 A N -0.339 122.303 122.820 -0.297 0.000 1.849 104 A HA -0.200 4.120 4.320 0.000 0.000 0.217 104 A C 2.498 179.752 177.584 -0.550 0.000 1.202 104 A CA 2.784 54.442 52.037 -0.632 0.000 0.629 104 A CB -1.571 16.747 19.000 -1.137 0.000 0.834 104 A HN 0.701 nan 8.150 nan 0.000 0.447 105 A N -0.278 122.368 122.820 -0.290 0.000 1.948 105 A HA -0.154 4.166 4.320 0.000 0.000 0.220 105 A C 2.130 179.742 177.584 0.047 0.000 1.177 105 A CA 1.758 53.847 52.037 0.087 0.000 0.636 105 A CB -0.762 18.415 19.000 0.295 0.000 0.815 105 A HN 0.569 nan 8.150 nan 0.000 0.449 106 I N -0.536 120.033 120.570 -0.003 0.000 2.113 106 I HA -0.284 3.886 4.170 0.000 0.000 0.238 106 I C 2.404 178.511 176.117 -0.017 0.000 1.070 106 I CA 1.436 62.739 61.300 0.005 0.000 1.332 106 I CB -0.574 37.420 38.000 -0.010 0.000 1.044 106 I HN 0.274 nan 8.210 nan 0.000 0.402 107 L N 0.288 121.465 121.223 -0.076 0.000 2.081 107 L HA -0.235 4.105 4.340 0.000 0.000 0.212 107 L C 2.681 179.519 176.870 -0.053 0.000 1.080 107 L CA 1.624 56.415 54.840 -0.083 0.000 0.754 107 L CB -1.090 40.882 42.059 -0.146 0.000 0.893 107 L HN 0.346 nan 8.230 nan 0.000 0.433 108 T N -0.626 113.892 114.554 -0.059 0.000 2.684 108 T HA -0.170 4.181 4.350 0.000 0.000 0.267 108 T C 2.008 176.819 174.700 0.185 0.000 1.036 108 T CA 1.498 63.637 62.100 0.064 0.000 1.148 108 T CB -0.325 68.646 68.868 0.173 0.000 0.863 108 T HN 0.076 nan 8.240 nan 0.000 0.436 109 V N 1.316 121.308 119.914 0.131 0.000 2.261 109 V HA -0.176 3.944 4.120 0.000 0.000 0.246 109 V C 2.701 178.844 176.094 0.082 0.000 1.047 109 V CA 1.393 63.760 62.300 0.111 0.000 1.015 109 V CB -0.882 30.991 31.823 0.083 0.000 0.642 109 V HN 0.309 nan 8.190 nan 0.000 0.446 110 V N 0.104 120.050 119.914 0.054 0.000 2.231 110 V HA -0.364 3.756 4.120 0.000 0.000 0.250 110 V C 2.575 178.699 176.094 0.051 0.000 1.058 110 V CA 2.887 65.208 62.300 0.036 0.000 1.022 110 V CB -1.342 30.489 31.823 0.012 0.000 0.640 110 V HN 0.641 nan 8.190 nan 0.000 0.445 111 T N 0.418 115.017 114.554 0.074 0.000 2.635 111 T HA -0.256 4.094 4.350 0.000 0.000 0.267 111 T C 1.894 176.679 174.700 0.142 0.000 1.040 111 T CA 2.000 64.166 62.100 0.110 0.000 1.156 111 T CB -0.510 68.440 68.868 0.138 0.000 0.863 111 T HN 0.268 nan 8.240 nan 0.000 0.430 112 L N 1.019 122.349 121.223 0.179 0.000 2.021 112 L HA -0.117 4.223 4.340 0.000 0.000 0.215 112 L C 2.209 179.066 176.870 -0.023 0.000 1.074 112 L CA 1.617 56.463 54.840 0.009 0.000 0.760 112 L CB -0.850 41.202 42.059 -0.012 0.000 0.889 112 L HN 0.335 nan 8.230 nan 0.000 0.433 113 I N -1.022 119.554 120.570 0.010 0.000 2.142 113 I HA -0.230 3.940 4.170 0.000 0.000 0.240 113 I C 2.515 178.634 176.117 0.003 0.000 1.078 113 I CA 1.328 62.629 61.300 0.001 0.000 1.343 113 I CB -1.163 36.844 38.000 0.011 0.000 1.046 113 I HN 0.422 nan 8.210 nan 0.000 0.405 114 G N 0.200 109.010 108.800 0.017 0.000 2.469 114 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 114 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 114 G C 1.726 176.631 174.900 0.007 0.000 1.150 114 G CA 1.122 46.232 45.100 0.017 0.000 0.763 114 G HN 0.330 nan 8.290 nan 0.000 0.561 115 V N 1.115 121.033 119.914 0.006 0.000 3.217 115 V HA -0.010 4.110 4.120 0.000 0.000 0.264 115 V C 2.580 178.648 176.094 -0.043 0.000 1.135 115 V CA 1.696 63.986 62.300 -0.017 0.000 1.142 115 V CB 0.179 32.000 31.823 -0.004 0.000 0.754 115 V HN 0.336 nan 8.190 nan 0.000 0.484 116 V N -3.835 116.055 119.914 -0.039 0.000 3.085 116 V HA 0.053 4.174 4.120 0.000 0.000 0.245 116 V C 2.194 178.278 176.094 -0.017 0.000 1.114 116 V CA 1.467 63.746 62.300 -0.035 0.000 1.108 116 V CB -0.632 31.165 31.823 -0.043 0.000 0.798 116 V HN 0.410 nan 8.190 nan 0.000 0.471 117 T N 1.224 115.771 114.554 -0.011 0.000 2.812 117 T HA 0.099 4.449 4.350 0.000 0.000 0.264 117 T C 1.055 175.755 174.700 -0.000 0.000 1.042 117 T CA 1.310 63.408 62.100 -0.002 0.000 1.140 117 T CB -0.277 68.593 68.868 0.004 0.000 0.870 117 T HN 0.378 nan 8.240 nan 0.000 0.445 118 I N 0.000 120.568 120.570 -0.004 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 118 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494