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_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 0.000 176.302 176.300 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 32.602 32.600 0.003 0.000 1.302 1 I N 4.869 125.440 120.570 0.002 0.000 2.418 1 I HA 0.342 4.512 4.170 0.000 0.000 0.287 1 I C 0.357 176.474 176.117 0.000 0.000 1.008 1 I CA -0.499 60.802 61.300 0.001 0.000 1.104 1 I CB 1.713 39.713 38.000 -0.001 0.000 1.264 1 I HN 0.543 nan 8.210 nan 0.000 0.438 2 N N 7.371 126.072 118.700 0.001 0.000 2.497 2 N HA 0.231 4.971 4.740 0.000 0.000 0.268 2 N C -2.638 172.870 175.510 -0.002 0.000 1.171 2 N CA -1.060 51.990 53.050 0.000 0.000 0.948 2 N CB 0.628 39.116 38.487 0.002 0.000 1.069 2 N HN 0.284 nan 8.380 nan 0.000 0.460 3 P HA 0.050 nan 4.420 nan 0.000 0.271 3 P C -0.019 177.278 177.300 -0.005 0.000 1.216 3 P CA -0.189 62.908 63.100 -0.004 0.000 0.776 3 P CB 0.331 32.029 31.700 -0.004 0.000 0.881 4 N N 1.098 119.794 118.700 -0.007 0.000 2.641 4 N HA -0.085 4.655 4.740 0.000 0.000 0.267 4 N C -1.886 173.621 175.510 -0.006 0.000 1.087 4 N CA 0.174 53.220 53.050 -0.008 0.000 0.731 4 N CB -0.452 38.031 38.487 -0.007 0.000 0.886 4 N HN 0.390 nan 8.380 nan 0.000 0.547 5 P HA 0.159 nan 4.420 nan 0.000 0.277 5 P C -0.411 176.885 177.300 -0.007 0.000 1.271 5 P CA -0.297 62.799 63.100 -0.005 0.000 0.795 5 P CB 0.653 32.349 31.700 -0.006 0.000 1.101 6 K N 0.742 121.140 120.400 -0.004 0.000 2.416 6 K HA 0.155 4.475 4.320 0.000 0.000 0.283 6 K C 0.836 177.429 176.600 -0.012 0.000 1.037 6 K CA -0.325 55.960 56.287 -0.004 0.000 0.995 6 K CB 0.528 33.031 32.500 0.004 0.000 0.938 6 K HN 0.335 nan 8.250 nan 0.000 0.475 7 R N 2.037 122.525 120.500 -0.019 0.000 2.679 7 R HA -0.013 4.327 4.340 0.000 0.000 0.268 7 R C -0.185 176.096 176.300 -0.031 0.000 1.044 7 R CA 0.127 56.209 56.100 -0.030 0.000 1.105 7 R CB 0.764 31.043 30.300 -0.036 0.000 0.989 7 R HN 0.660 nan 8.270 nan 0.000 0.447 8 S N 0.626 116.301 115.700 -0.042 0.000 2.610 8 S HA 0.090 4.560 4.470 0.000 0.000 0.273 8 S C -0.002 174.558 174.600 -0.068 0.000 1.274 8 S CA -0.735 57.441 58.200 -0.040 0.000 1.023 8 S CB 0.988 64.166 63.200 -0.036 0.000 0.962 8 S HN 0.699 nan 8.310 nan 0.000 0.523 9 D N 1.658 122.013 120.400 -0.075 0.000 2.349 9 D HA 0.096 4.736 4.640 0.000 0.000 0.214 9 D C 1.135 177.307 176.300 -0.213 0.000 1.063 9 D CA -0.049 53.855 54.000 -0.161 0.000 0.847 9 D CB -0.160 40.527 40.800 -0.189 0.000 0.933 9 D HN 0.553 nan 8.370 nan 0.000 0.513 10 E N 1.218 121.376 120.200 -0.070 0.000 2.171 10 E HA -0.136 4.214 4.350 0.000 0.000 0.197 10 E C -0.764 175.849 176.600 0.021 0.000 0.997 10 E CA 1.210 57.636 56.400 0.043 0.000 0.810 10 E CB -0.984 28.762 29.700 0.077 0.000 0.738 10 E HN 0.228 nan 8.360 nan 0.000 0.467 11 P HA -0.135 nan 4.420 nan 0.000 0.223 11 P C 0.860 178.173 177.300 0.021 0.000 1.144 11 P CA 0.839 63.943 63.100 0.006 0.000 0.783 11 P CB 0.173 31.830 31.700 -0.072 0.000 0.771 12 V N -2.027 117.770 119.914 -0.194 0.000 2.426 12 V HA -0.116 4.004 4.120 0.000 0.000 0.242 12 V C 1.891 177.847 176.094 -0.230 0.000 1.036 12 V CA 1.482 63.591 62.300 -0.318 0.000 1.044 12 V CB -1.144 30.316 31.823 -0.606 0.000 0.688 12 V HN -0.031 nan 8.190 nan 0.000 0.462 13 F N -1.008 118.899 119.950 -0.072 0.000 2.259 13 F HA -0.066 4.461 4.527 0.000 0.000 0.298 13 F C 2.114 177.851 175.800 -0.105 0.000 1.088 13 F CA 0.501 58.456 58.000 -0.075 0.000 1.358 13 F CB -0.964 38.025 39.000 -0.018 0.000 1.040 13 F HN 0.263 nan 8.300 nan 0.000 0.505 14 W N 1.281 122.558 121.300 -0.038 0.000 2.388 14 W HA 0.041 4.702 4.660 0.001 0.000 0.294 14 W C 2.425 179.012 176.519 0.114 0.000 1.212 14 W CA 1.800 59.129 57.345 -0.026 0.000 1.271 14 W CB -0.788 28.690 29.460 0.030 0.000 1.126 14 W HN 0.016 nan 8.180 nan 0.000 0.535 15 G N 0.790 109.715 108.800 0.207 0.000 2.418 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 15 G C 1.512 176.360 174.900 -0.087 0.000 1.158 15 G CA 1.310 46.422 45.100 0.019 0.000 0.771 15 G HN 0.305 nan 8.290 nan 0.000 0.545 16 L N -0.545 120.650 121.223 -0.047 0.000 1.988 16 L HA 0.007 4.347 4.340 0.000 0.000 0.207 16 L C 2.599 179.483 176.870 0.023 0.000 1.071 16 L CA 1.509 56.309 54.840 -0.067 0.000 0.744 16 L CB -0.724 41.267 42.059 -0.113 0.000 0.893 16 L HN 0.289 nan 8.230 nan 0.000 0.433 17 F N 1.074 120.964 119.950 -0.101 0.000 2.184 17 F HA -0.221 4.306 4.527 0.000 0.000 0.301 17 F C 2.019 177.712 175.800 -0.179 0.000 1.076 17 F CA 1.608 59.544 58.000 -0.107 0.000 1.295 17 F CB -0.593 38.240 39.000 -0.279 0.000 1.026 17 F HN 0.001 nan 8.300 nan 0.000 0.494 18 G N -0.047 108.492 108.800 -0.435 0.000 2.434 18 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 18 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 18 G C 1.841 176.509 174.900 -0.386 0.000 1.202 18 G CA 0.945 45.670 45.100 -0.623 0.000 0.788 18 G HN 0.633 nan 8.290 nan 0.000 0.539 19 A N 0.847 123.528 122.820 -0.231 0.000 1.940 19 A HA 0.090 4.410 4.320 0.000 0.000 0.219 19 A C 2.663 180.203 177.584 -0.074 0.000 1.176 19 A CA 2.282 54.248 52.037 -0.118 0.000 0.631 19 A CB -1.125 17.824 19.000 -0.086 0.000 0.814 19 A HN 0.578 nan 8.150 nan 0.000 0.446 20 G N -0.592 108.149 108.800 -0.098 0.000 2.453 20 G HA2 0.013 3.973 3.960 0.000 0.000 0.215 20 G HA3 0.013 3.973 3.960 0.000 0.000 0.215 20 G C 1.599 176.465 174.900 -0.056 0.000 1.201 20 G CA 1.240 46.321 45.100 -0.033 0.000 0.784 20 G HN 0.747 nan 8.290 nan 0.000 0.545 21 G N 0.365 109.010 108.800 -0.258 0.000 2.442 21 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 21 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 21 G C 1.770 176.583 174.900 -0.145 0.000 1.141 21 G CA 1.520 46.458 45.100 -0.269 0.000 0.763 21 G HN 0.374 nan 8.290 nan 0.000 0.554 22 M N -0.165 119.354 119.600 -0.135 0.000 2.086 22 M HA 0.050 4.530 4.480 0.000 0.000 0.261 22 M C 2.145 178.456 176.300 0.019 0.000 1.067 22 M CA 1.113 56.373 55.300 -0.067 0.000 1.116 22 M CB -0.677 31.886 32.600 -0.061 0.000 1.348 22 M HN 0.496 nan 8.290 nan 0.000 0.407 23 W N 0.474 121.715 121.300 -0.098 0.000 2.355 23 W HA -0.188 4.472 4.660 0.000 0.000 0.309 23 W C 2.230 178.716 176.519 -0.056 0.000 1.206 23 W CA 2.419 59.726 57.345 -0.063 0.000 1.284 23 W CB -1.144 28.277 29.460 -0.064 0.000 1.145 23 W HN 0.499 nan 8.180 nan 0.000 0.502 24 S N 0.677 116.514 115.700 0.229 0.000 2.507 24 S HA -0.004 4.467 4.470 0.000 0.000 0.235 24 S C 1.907 176.491 174.600 -0.026 0.000 0.988 24 S CA 1.101 59.367 58.200 0.109 0.000 0.944 24 S CB -0.501 62.770 63.200 0.117 0.000 0.762 24 S HN 0.233 nan 8.310 nan 0.000 0.526 25 A N 1.249 124.036 122.820 -0.055 0.000 1.903 25 A HA 0.288 4.608 4.320 0.000 0.000 0.213 25 A C 1.981 179.502 177.584 -0.106 0.000 1.185 25 A CA 0.855 52.849 52.037 -0.072 0.000 0.628 25 A CB -0.488 18.470 19.000 -0.071 0.000 0.830 25 A HN 0.483 nan 8.150 nan 0.000 0.446 26 I N -0.433 120.042 120.570 -0.159 0.000 2.206 26 I HA -0.051 4.119 4.170 0.000 0.000 0.239 26 I C 1.985 177.952 176.117 -0.250 0.000 1.078 26 I CA 1.238 62.421 61.300 -0.195 0.000 1.367 26 I CB -0.313 37.551 38.000 -0.227 0.000 1.078 26 I HN 0.211 nan 8.210 nan 0.000 0.413 27 I N 0.005 120.324 120.570 -0.419 0.000 3.030 27 I HA 0.019 4.189 4.170 0.000 0.000 0.270 27 I C 2.423 178.422 176.117 -0.196 0.000 1.211 27 I CA 0.782 61.835 61.300 -0.411 0.000 1.479 27 I CB -0.524 36.942 38.000 -0.890 0.000 1.105 27 I HN 0.082 nan 8.210 nan 0.000 0.447 28 A N 2.197 124.933 122.820 -0.140 0.000 1.883 28 A HA -0.096 4.224 4.320 0.000 0.000 0.217 28 A C 0.260 177.835 177.584 -0.015 0.000 1.186 28 A CA 1.783 53.804 52.037 -0.027 0.000 0.624 28 A CB -2.031 16.973 19.000 0.007 0.000 0.822 28 A HN 0.277 nan 8.150 nan 0.000 0.444 29 P HA -0.150 nan 4.420 nan 0.000 0.214 29 P C 1.783 179.073 177.300 -0.017 0.000 1.163 29 P CA 1.740 64.826 63.100 -0.022 0.000 0.883 29 P CB -0.410 31.271 31.700 -0.031 0.000 0.788 30 V N -0.665 119.232 119.914 -0.029 0.000 2.407 30 V HA -0.220 3.900 4.120 0.000 0.000 0.248 30 V C 2.489 178.584 176.094 0.002 0.000 1.055 30 V CA 1.893 64.180 62.300 -0.022 0.000 1.049 30 V CB -1.101 30.699 31.823 -0.040 0.000 0.662 30 V HN -0.087 nan 8.190 nan 0.000 0.455 31 M N -0.443 119.172 119.600 0.025 0.000 2.086 31 M HA -0.099 4.381 4.480 0.000 0.000 0.261 31 M C 2.141 178.465 176.300 0.039 0.000 1.067 31 M CA 1.962 57.299 55.300 0.061 0.000 1.116 31 M CB -1.154 31.507 32.600 0.102 0.000 1.348 31 M HN 0.331 nan 8.290 nan 0.000 0.407 32 I N -0.209 120.377 120.570 0.027 0.000 2.286 32 I HA -0.302 3.868 4.170 0.000 0.000 0.248 32 I C 2.390 178.516 176.117 0.014 0.000 1.115 32 I CA 0.688 62.000 61.300 0.020 0.000 1.392 32 I CB -0.562 37.447 38.000 0.015 0.000 1.065 32 I HN 0.208 nan 8.210 nan 0.000 0.418 33 L N 0.986 122.215 121.223 0.009 0.000 1.944 33 L HA -0.236 4.104 4.340 0.000 0.000 0.218 33 L C 2.389 179.263 176.870 0.006 0.000 1.075 33 L CA 1.928 56.771 54.840 0.006 0.000 0.767 33 L CB -0.740 41.318 42.059 -0.001 0.000 0.890 33 L HN 0.084 nan 8.230 nan 0.000 0.434 34 L N -1.349 119.873 121.223 -0.001 0.000 1.957 34 L HA -0.344 3.996 4.340 0.000 0.000 0.228 34 L C 2.405 179.263 176.870 -0.020 0.000 1.086 34 L CA 2.138 56.968 54.840 -0.018 0.000 0.796 34 L CB -0.825 41.216 42.059 -0.029 0.000 0.900 34 L HN 0.212 nan 8.230 nan 0.000 0.439 35 V N -0.235 119.676 119.914 -0.004 0.000 2.261 35 V HA -0.233 3.887 4.120 0.000 0.000 0.246 35 V C 2.332 178.430 176.094 0.006 0.000 1.047 35 V CA 2.169 64.469 62.300 -0.000 0.000 1.015 35 V CB -1.075 30.762 31.823 0.024 0.000 0.642 35 V HN 0.654 nan 8.190 nan 0.000 0.446 36 G N -1.905 106.904 108.800 0.014 0.000 2.813 36 G HA2 0.072 4.032 3.960 0.000 0.000 0.209 36 G HA3 0.072 4.032 3.960 0.000 0.000 0.209 36 G C 1.265 176.176 174.900 0.019 0.000 1.150 36 G CA 0.543 45.653 45.100 0.016 0.000 0.785 36 G HN 0.506 nan 8.290 nan 0.000 0.535 37 I N -1.270 119.311 120.570 0.020 0.000 3.685 37 I HA 0.181 4.351 4.170 0.000 0.000 0.258 37 I C 2.220 178.361 176.117 0.041 0.000 1.135 37 I CA -0.079 61.236 61.300 0.026 0.000 1.436 37 I CB -0.125 37.888 38.000 0.021 0.000 1.670 37 I HN -0.050 nan 8.210 nan 0.000 0.424 38 L N 0.890 122.138 121.223 0.042 0.000 2.017 38 L HA -0.204 4.136 4.340 0.000 0.000 0.208 38 L C 2.631 179.571 176.870 0.117 0.000 1.073 38 L CA 1.192 56.080 54.840 0.079 0.000 0.745 38 L CB -0.606 41.495 42.059 0.070 0.000 0.894 38 L HN 0.305 nan 8.230 nan 0.000 0.432 39 L N 1.600 122.840 121.223 0.028 0.000 1.970 39 L HA -0.115 4.225 4.340 0.000 0.000 0.212 39 L C -0.347 176.571 176.870 0.079 0.000 1.071 39 L CA 2.219 57.046 54.840 -0.023 0.000 0.751 39 L CB -1.895 40.105 42.059 -0.099 0.000 0.889 39 L HN 0.114 nan 8.230 nan 0.000 0.432 40 P HA -0.144 nan 4.420 nan 0.000 0.228 40 P C 1.295 178.643 177.300 0.080 0.000 1.151 40 P CA 1.348 64.487 63.100 0.065 0.000 0.770 40 P CB 0.014 31.739 31.700 0.043 0.000 0.786 41 L N -1.885 119.397 121.223 0.098 0.000 2.959 41 L HA 0.354 4.694 4.340 0.000 0.000 0.259 41 L C 1.477 178.406 176.870 0.099 0.000 1.185 41 L CA 0.293 55.181 54.840 0.082 0.000 0.998 41 L CB -0.419 41.676 42.059 0.060 0.000 1.337 41 L HN 0.021 nan 8.230 nan 0.000 0.555 42 G N 1.087 110.000 108.800 0.188 0.000 2.200 42 G HA2 -0.321 3.639 3.960 0.000 0.000 0.268 42 G HA3 -0.321 3.639 3.960 0.000 0.000 0.268 42 G C 0.602 175.513 174.900 0.018 0.000 0.986 42 G CA 0.237 45.434 45.100 0.162 0.000 0.677 42 G HN 0.361 nan 8.290 nan 0.000 0.532 43 L N 0.426 121.732 121.223 0.140 0.000 2.697 43 L HA 0.442 4.782 4.340 0.000 0.000 0.239 43 L C 0.593 177.561 176.870 0.164 0.000 1.430 43 L CA -0.065 54.820 54.840 0.076 0.000 1.193 43 L CB -1.156 40.945 42.059 0.070 0.000 1.516 43 L HN 0.407 nan 8.230 nan 0.000 0.439 44 F N -0.714 119.223 119.950 -0.022 0.000 2.668 44 F HA 0.724 5.251 4.527 0.000 0.000 0.309 44 F C -2.741 173.040 175.800 -0.031 0.000 1.117 44 F CA -2.621 55.361 58.000 -0.030 0.000 0.951 44 F CB 0.532 39.510 39.000 -0.036 0.000 1.323 44 F HN -0.160 nan 8.300 nan 0.000 0.451 45 P HA 0.271 nan 4.420 nan 0.000 0.271 45 P C 0.664 177.919 177.300 -0.075 0.000 1.226 45 P CA 0.991 64.050 63.100 -0.067 0.000 0.765 45 P CB 0.811 32.521 31.700 0.016 0.000 0.835 46 G N 5.296 113.991 108.800 -0.175 0.000 2.690 46 G HA2 -0.346 3.614 3.960 0.000 0.000 0.334 46 G HA3 -0.346 3.614 3.960 0.000 0.000 0.334 46 G C 0.358 175.229 174.900 -0.048 0.000 1.250 46 G CA 0.986 46.017 45.100 -0.114 0.000 0.994 46 G HN 0.709 nan 8.290 nan 0.000 0.549 47 D N 1.076 121.533 120.400 0.095 0.000 2.463 47 D HA 0.596 5.237 4.640 0.000 0.000 0.224 47 D C 1.806 178.225 176.300 0.199 0.000 1.174 47 D CA 1.260 55.362 54.000 0.170 0.000 0.829 47 D CB -0.204 40.612 40.800 0.027 0.000 0.993 47 D HN 0.802 nan 8.370 nan 0.000 0.497 48 A N 0.473 123.486 122.820 0.322 0.000 1.940 48 A HA -0.050 4.270 4.320 0.000 0.000 0.219 48 A C 1.709 179.188 177.584 -0.175 0.000 1.176 48 A CA 0.799 52.894 52.037 0.096 0.000 0.631 48 A CB -0.414 18.683 19.000 0.161 0.000 0.814 48 A HN 0.404 nan 8.150 nan 0.000 0.446 49 L N 1.037 121.924 121.223 -0.559 0.000 3.073 49 L HA 0.170 4.510 4.340 0.000 0.000 0.242 49 L C 0.450 177.050 176.870 -0.450 0.000 1.317 49 L CA -0.238 54.117 54.840 -0.807 0.000 1.081 49 L CB -0.110 40.978 42.059 -1.617 0.000 1.456 49 L HN 0.409 nan 8.230 nan 0.000 0.525 50 S N -1.877 113.647 115.700 -0.293 0.000 2.585 50 S HA 0.221 4.691 4.470 0.000 0.000 0.277 50 S C 1.266 175.590 174.600 -0.460 0.000 1.241 50 S CA -0.685 57.225 58.200 -0.483 0.000 1.041 50 S CB 1.042 63.883 63.200 -0.598 0.000 0.987 50 S HN 0.347 nan 8.310 nan 0.000 0.512 51 Y N 1.035 121.356 120.300 0.036 0.000 1.997 51 Y HA -0.259 4.291 4.550 0.000 0.000 0.265 51 Y C 2.102 178.028 175.900 0.043 0.000 1.193 51 Y CA 1.992 60.114 58.100 0.036 0.000 1.106 51 Y CB -1.638 36.844 38.460 0.038 0.000 0.940 51 Y HN 0.731 nan 8.280 nan 0.000 0.494 52 E N 0.065 120.410 120.200 0.242 0.000 2.085 52 E HA -0.251 4.099 4.350 0.000 0.000 0.194 52 E C 2.407 179.054 176.600 0.078 0.000 0.994 52 E CA 1.479 58.005 56.400 0.211 0.000 0.801 52 E CB -0.260 29.591 29.700 0.251 0.000 0.743 52 E HN 0.481 nan 8.360 nan 0.000 0.453 53 R N 0.439 120.930 120.500 -0.016 0.000 2.075 53 R HA -0.105 4.235 4.340 0.000 0.000 0.232 53 R C 2.295 178.633 176.300 0.063 0.000 1.126 53 R CA 0.857 56.961 56.100 0.008 0.000 0.963 53 R CB -0.054 30.217 30.300 -0.048 0.000 0.858 53 R HN -0.002 nan 8.270 nan 0.000 0.435 54 V N 1.068 121.007 119.914 0.042 0.000 2.295 54 V HA -0.246 3.874 4.120 0.000 0.000 0.246 54 V C 2.184 178.384 176.094 0.177 0.000 1.049 54 V CA 1.642 64.014 62.300 0.119 0.000 1.024 54 V CB -0.532 31.328 31.823 0.062 0.000 0.648 54 V HN 0.323 nan 8.190 nan 0.000 0.447 55 L N 0.825 122.124 121.223 0.127 0.000 2.046 55 L HA -0.058 4.283 4.340 0.000 0.000 0.208 55 L C 2.449 179.377 176.870 0.097 0.000 1.077 55 L CA 2.287 57.191 54.840 0.105 0.000 0.747 55 L CB -0.953 41.171 42.059 0.109 0.000 0.896 55 L HN 0.233 nan 8.230 nan 0.000 0.432 56 A N -1.240 121.648 122.820 0.115 0.000 1.972 56 A HA -0.250 4.070 4.320 0.000 0.000 0.219 56 A C 2.195 179.860 177.584 0.136 0.000 1.169 56 A CA 1.854 53.956 52.037 0.108 0.000 0.635 56 A CB -0.994 18.069 19.000 0.104 0.000 0.810 56 A HN 0.564 nan 8.150 nan 0.000 0.446 57 F N 0.683 120.652 119.950 0.032 0.000 2.179 57 F HA 0.201 4.728 4.527 0.000 0.000 0.292 57 F C 2.427 178.260 175.800 0.056 0.000 1.089 57 F CA 0.852 58.872 58.000 0.033 0.000 1.295 57 F CB -0.688 38.321 39.000 0.015 0.000 1.041 57 F HN 0.203 nan 8.300 nan 0.000 0.487 58 A N 0.171 122.865 122.820 -0.210 0.000 1.978 58 A HA -0.237 4.084 4.320 0.000 0.000 0.220 58 A C 2.069 179.535 177.584 -0.197 0.000 1.170 58 A CA 1.923 53.793 52.037 -0.277 0.000 0.636 58 A CB -0.870 18.107 19.000 -0.039 0.000 0.810 58 A HN 0.662 nan 8.150 nan 0.000 0.448 59 Q N 0.453 120.197 119.800 -0.093 0.000 2.432 59 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 59 Q C 0.759 176.742 176.000 -0.028 0.000 0.945 59 Q CA 0.445 56.225 55.803 -0.038 0.000 0.924 59 Q CB -0.034 28.709 28.738 0.008 0.000 1.016 59 Q HN 0.764 nan 8.270 nan 0.000 0.503 60 S N -0.692 114.967 115.700 -0.068 0.000 2.592 60 S HA 0.072 4.542 4.470 0.000 0.000 0.271 60 S C 0.635 175.243 174.600 0.014 0.000 1.326 60 S CA -0.819 57.383 58.200 0.003 0.000 1.024 60 S CB 0.753 63.968 63.200 0.026 0.000 0.921 60 S HN 0.240 nan 8.310 nan 0.000 0.527 61 F N 2.403 122.327 119.950 -0.043 0.000 2.043 61 F HA -0.164 4.363 4.527 0.000 0.000 0.297 61 F C 1.923 177.712 175.800 -0.018 0.000 1.121 61 F CA 1.773 59.755 58.000 -0.029 0.000 1.199 61 F CB -0.591 38.405 39.000 -0.007 0.000 0.968 61 F HN 0.759 nan 8.300 nan 0.000 0.478 62 I N 0.008 120.467 120.570 -0.184 0.000 2.163 62 I HA -0.224 3.946 4.170 0.000 0.000 0.243 62 I C 2.414 178.441 176.117 -0.150 0.000 1.085 62 I CA 2.046 63.225 61.300 -0.202 0.000 1.347 62 I CB -1.054 36.963 38.000 0.028 0.000 1.044 62 I HN 0.274 nan 8.210 nan 0.000 0.408 63 G N 0.399 109.020 108.800 -0.299 0.000 2.432 63 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 63 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 63 G C 1.709 176.415 174.900 -0.323 0.000 1.135 63 G CA 0.563 45.234 45.100 -0.715 0.000 0.767 63 G HN 0.388 nan 8.290 nan 0.000 0.550 64 R N 0.040 120.393 120.500 -0.246 0.000 2.066 64 R HA -0.031 4.309 4.340 0.000 0.000 0.232 64 R C 2.863 179.110 176.300 -0.088 0.000 1.131 64 R CA 1.555 57.571 56.100 -0.141 0.000 0.955 64 R CB -0.758 29.476 30.300 -0.110 0.000 0.851 64 R HN 0.418 nan 8.270 nan 0.000 0.432 65 V N -0.918 118.896 119.914 -0.166 0.000 2.343 65 V HA -0.196 3.924 4.120 0.000 0.000 0.247 65 V C 1.995 178.123 176.094 0.056 0.000 1.051 65 V CA 1.607 63.852 62.300 -0.093 0.000 1.036 65 V CB -0.853 30.820 31.823 -0.249 0.000 0.654 65 V HN 0.185 nan 8.190 nan 0.000 0.451 66 F N 1.079 121.017 119.950 -0.020 0.000 2.102 66 F HA -0.041 4.486 4.527 0.000 0.000 0.298 66 F C 1.983 177.858 175.800 0.125 0.000 1.105 66 F CA 2.001 60.077 58.000 0.127 0.000 1.239 66 F CB -0.319 38.823 39.000 0.236 0.000 0.991 66 F HN 0.110 nan 8.300 nan 0.000 0.474 67 L N -1.101 120.109 121.223 -0.022 0.000 2.141 67 L HA -0.191 4.150 4.340 0.000 0.000 0.209 67 L C 2.344 179.149 176.870 -0.108 0.000 1.094 67 L CA 0.984 55.764 54.840 -0.100 0.000 0.763 67 L CB -0.756 41.322 42.059 0.031 0.000 0.908 67 L HN 0.231 nan 8.230 nan 0.000 0.437 68 F N 0.826 120.653 119.950 -0.205 0.000 2.039 68 F HA -0.200 4.327 4.527 0.000 0.000 0.294 68 F C 2.182 177.803 175.800 -0.297 0.000 1.130 68 F CA 1.562 59.447 58.000 -0.192 0.000 1.189 68 F CB -0.435 38.476 39.000 -0.149 0.000 0.983 68 F HN -0.162 nan 8.300 nan 0.000 0.471 69 L N -0.366 120.578 121.223 -0.466 0.000 2.043 69 L HA -0.275 4.065 4.340 0.000 0.000 0.212 69 L C 2.520 178.761 176.870 -1.048 0.000 1.075 69 L CA 1.756 56.064 54.840 -0.887 0.000 0.752 69 L CB -0.848 40.555 42.059 -1.093 0.000 0.891 69 L HN 0.296 nan 8.230 nan 0.000 0.432 70 M N -0.278 118.861 119.600 -0.767 0.000 2.267 70 M HA -0.157 4.324 4.480 0.000 0.000 0.263 70 M C 1.842 177.992 176.300 -0.250 0.000 1.063 70 M CA 1.795 56.885 55.300 -0.350 0.000 1.090 70 M CB -0.260 32.127 32.600 -0.355 0.000 1.392 70 M HN 0.155 nan 8.290 nan 0.000 0.422 71 I N -2.392 117.987 120.570 -0.319 0.000 2.729 71 I HA -0.085 4.085 4.170 0.000 0.000 0.256 71 I C 1.880 177.821 176.117 -0.293 0.000 1.115 71 I CA 0.225 61.386 61.300 -0.232 0.000 1.446 71 I CB -0.254 37.641 38.000 -0.175 0.000 1.176 71 I HN -0.028 nan 8.210 nan 0.000 0.446 72 V N 1.475 121.118 119.914 -0.452 0.000 2.283 72 V HA -0.208 3.912 4.120 0.000 0.000 0.243 72 V C 2.450 178.400 176.094 -0.240 0.000 1.039 72 V CA 1.474 63.520 62.300 -0.422 0.000 1.016 72 V CB -0.612 30.809 31.823 -0.669 0.000 0.650 72 V HN 0.305 nan 8.190 nan 0.000 0.449 73 L N 0.073 121.105 121.223 -0.318 0.000 2.021 73 L HA -0.188 4.153 4.340 0.000 0.000 0.215 73 L C 0.145 176.986 176.870 -0.048 0.000 1.074 73 L CA 2.106 56.843 54.840 -0.170 0.000 0.760 73 L CB -2.137 39.669 42.059 -0.422 0.000 0.889 73 L HN 0.367 nan 8.230 nan 0.000 0.433 74 P HA -0.177 nan 4.420 nan 0.000 0.216 74 P C 1.996 179.292 177.300 -0.006 0.000 1.150 74 P CA 1.320 64.422 63.100 0.005 0.000 0.837 74 P CB 0.081 31.789 31.700 0.014 0.000 0.786 75 L N -2.377 118.789 121.223 -0.095 0.000 1.994 75 L HA -0.148 4.193 4.340 0.000 0.000 0.208 75 L C 2.351 179.141 176.870 -0.134 0.000 1.071 75 L CA 1.711 56.447 54.840 -0.173 0.000 0.745 75 L CB -0.854 41.006 42.059 -0.333 0.000 0.892 75 L HN 0.040 nan 8.230 nan 0.000 0.431 76 W N -1.227 120.082 121.300 0.014 0.000 2.364 76 W HA -0.259 4.401 4.660 0.000 0.000 0.281 76 W C 2.802 179.431 176.519 0.184 0.000 1.219 76 W CA 0.738 58.138 57.345 0.092 0.000 1.220 76 W CB -0.413 29.081 29.460 0.057 0.000 1.127 76 W HN 0.354 nan 8.180 nan 0.000 0.556 77 C N -0.373 119.127 119.300 0.332 0.000 2.564 77 C HA 0.178 4.638 4.460 0.000 0.000 0.281 77 C C 2.896 178.114 174.990 0.379 0.000 1.314 77 C CA 1.490 60.748 59.018 0.400 0.000 1.706 77 C CB -1.283 26.544 27.740 0.144 0.000 2.109 77 C HN 0.356 nan 8.230 nan 0.000 0.502 78 G N 0.864 109.776 108.800 0.187 0.000 2.418 78 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 78 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 78 G C 1.661 176.599 174.900 0.064 0.000 1.158 78 G CA 1.049 46.219 45.100 0.117 0.000 0.771 78 G HN 0.593 nan 8.290 nan 0.000 0.545 79 L N -0.455 120.788 121.223 0.033 0.000 2.093 79 L HA -0.047 4.293 4.340 0.000 0.000 0.208 79 L C 2.601 179.375 176.870 -0.160 0.000 1.085 79 L CA 1.273 56.079 54.840 -0.058 0.000 0.755 79 L CB -0.510 41.501 42.059 -0.080 0.000 0.904 79 L HN 0.300 nan 8.230 nan 0.000 0.435 80 H N 0.910 119.953 119.070 -0.044 0.000 2.319 80 H HA -0.178 4.378 4.556 0.000 0.000 0.297 80 H C 2.387 177.706 175.328 -0.015 0.000 1.097 80 H CA 1.957 58.013 56.048 0.014 0.000 1.285 80 H CB 0.094 30.002 29.762 0.243 0.000 1.368 80 H HN 0.131 nan 8.280 nan 0.000 0.495 81 R N -0.561 119.935 120.500 -0.007 0.000 2.092 81 R HA -0.085 4.255 4.340 0.000 0.000 0.231 81 R C 2.561 178.749 176.300 -0.187 0.000 1.119 81 R CA 1.582 57.637 56.100 -0.075 0.000 0.970 81 R CB -0.228 30.125 30.300 0.090 0.000 0.864 81 R HN 0.404 nan 8.270 nan 0.000 0.440 82 M N -0.292 119.138 119.600 -0.283 0.000 2.175 82 M HA -0.152 4.328 4.480 0.000 0.000 0.264 82 M C 2.279 178.124 176.300 -0.758 0.000 1.063 82 M CA 1.441 56.491 55.300 -0.418 0.000 1.119 82 M CB -0.329 32.045 32.600 -0.377 0.000 1.377 82 M HN 0.202 nan 8.290 nan 0.000 0.415 83 H N 0.061 118.402 119.070 -1.215 0.000 2.290 83 H HA -0.173 4.383 4.556 0.000 0.000 0.298 83 H C 1.892 176.849 175.328 -0.617 0.000 1.087 83 H CA 2.028 57.349 56.048 -1.211 0.000 1.291 83 H CB -0.364 28.787 29.762 -1.018 0.000 1.369 83 H HN 0.383 nan 8.280 nan 0.000 0.492 84 H N -0.517 118.199 119.070 -0.590 0.000 2.457 84 H HA 0.039 4.595 4.556 0.000 0.000 0.294 84 H C 2.218 177.391 175.328 -0.258 0.000 1.064 84 H CA 0.971 56.731 56.048 -0.480 0.000 1.330 84 H CB -0.299 29.196 29.762 -0.445 0.000 1.395 84 H HN 0.539 nan 8.280 nan 0.000 0.541 85 A N 1.271 124.008 122.820 -0.138 0.000 1.933 85 A HA -0.170 4.150 4.320 0.000 0.000 0.218 85 A C 2.406 179.965 177.584 -0.041 0.000 1.175 85 A CA 1.327 53.321 52.037 -0.072 0.000 0.628 85 A CB -0.324 18.624 19.000 -0.087 0.000 0.814 85 A HN 0.144 nan 8.150 nan 0.000 0.444 86 M N -0.669 118.889 119.600 -0.071 0.000 2.108 86 M HA -0.156 4.324 4.480 0.000 0.000 0.261 86 M C 2.079 178.396 176.300 0.028 0.000 1.066 86 M CA 1.774 57.080 55.300 0.011 0.000 1.107 86 M CB -1.811 30.840 32.600 0.084 0.000 1.356 86 M HN 0.680 nan 8.290 nan 0.000 0.406 87 H N 0.820 119.832 119.070 -0.096 0.000 2.293 87 H HA -0.141 4.415 4.556 0.000 0.000 0.300 87 H C 1.171 176.482 175.328 -0.028 0.000 1.082 87 H CA 1.958 57.968 56.048 -0.064 0.000 1.308 87 H CB -0.026 29.663 29.762 -0.122 0.000 1.375 87 H HN 0.270 nan 8.280 nan 0.000 0.495 88 D N 0.529 121.036 120.400 0.178 0.000 2.221 88 D HA -0.105 4.535 4.640 0.000 0.000 0.204 88 D C 2.312 178.628 176.300 0.027 0.000 0.982 88 D CA 0.534 54.601 54.000 0.113 0.000 0.857 88 D CB -0.140 40.704 40.800 0.072 0.000 0.934 88 D HN 0.383 nan 8.370 nan 0.000 0.475 89 L N -0.209 121.018 121.223 0.006 0.000 2.529 89 L HA 0.093 4.433 4.340 0.000 0.000 0.223 89 L C 0.199 177.047 176.870 -0.036 0.000 1.113 89 L CA 0.095 54.928 54.840 -0.011 0.000 0.861 89 L CB 0.022 42.078 42.059 -0.005 0.000 1.012 89 L HN -0.098 nan 8.230 nan 0.000 0.461 90 K N 1.118 121.483 120.400 -0.059 0.000 3.353 90 K HA -0.148 4.172 4.320 0.000 0.000 0.272 90 K C -0.631 175.925 176.600 -0.073 0.000 1.071 90 K CA 0.450 56.688 56.287 -0.083 0.000 0.789 90 K CB -1.808 30.640 32.500 -0.085 0.000 1.325 90 K HN 0.267 nan 8.250 nan 0.000 0.464 91 I N 1.465 122.025 120.570 -0.016 0.000 2.382 91 I HA 0.148 4.318 4.170 0.000 0.000 0.286 91 I C 0.627 176.817 176.117 0.122 0.000 1.002 91 I CA -0.761 60.539 61.300 0.001 0.000 1.135 91 I CB 0.985 39.002 38.000 0.028 0.000 1.288 91 I HN 0.158 nan 8.210 nan 0.000 0.448 92 H N 5.541 124.618 119.070 0.011 0.000 3.026 92 H HA 0.225 4.782 4.556 0.000 0.000 0.289 92 H C -0.605 174.753 175.328 0.050 0.000 1.022 92 H CA -0.507 55.556 56.048 0.026 0.000 1.477 92 H CB 0.838 30.609 29.762 0.015 0.000 1.510 92 H HN 0.236 nan 8.280 nan 0.000 0.535 93 V N 7.179 127.207 119.914 0.190 0.000 2.357 93 V HA 0.132 4.252 4.120 0.000 0.000 0.281 93 V C -1.871 174.295 176.094 0.120 0.000 1.015 93 V CA -1.781 60.609 62.300 0.149 0.000 0.827 93 V CB 1.150 33.090 31.823 0.196 0.000 1.018 93 V HN 0.753 nan 8.190 nan 0.000 0.432 94 P HA 0.004 nan 4.420 nan 0.000 0.261 94 P C 0.607 177.956 177.300 0.081 0.000 1.173 94 P CA 1.072 64.211 63.100 0.065 0.000 0.760 94 P CB 0.743 32.464 31.700 0.035 0.000 0.783 95 A N 3.043 125.939 122.820 0.126 0.000 2.799 95 A HA -0.212 4.108 4.320 0.000 0.000 0.287 95 A C 1.849 179.555 177.584 0.204 0.000 1.484 95 A CA 1.372 53.542 52.037 0.222 0.000 0.813 95 A CB -2.387 16.712 19.000 0.167 0.000 1.009 95 A HN 0.756 nan 8.150 nan 0.000 0.545 96 G N -0.106 108.792 108.800 0.165 0.000 2.703 96 G HA2 -0.411 3.550 3.960 0.000 0.000 0.222 96 G HA3 -0.411 3.550 3.960 0.000 0.000 0.222 96 G C 1.491 176.358 174.900 -0.056 0.000 1.183 96 G CA 1.447 46.635 45.100 0.147 0.000 0.775 96 G HN 0.714 nan 8.290 nan 0.000 0.615 97 K N -0.231 120.127 120.400 -0.070 0.000 2.034 97 K HA -0.196 4.124 4.320 0.000 0.000 0.214 97 K C 2.250 178.789 176.600 -0.101 0.000 1.051 97 K CA 1.859 58.056 56.287 -0.150 0.000 0.931 97 K CB -0.457 32.009 32.500 -0.056 0.000 0.715 97 K HN 0.582 nan 8.250 nan 0.000 0.446 98 W N 0.948 122.267 121.300 0.031 0.000 2.355 98 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 98 W C 2.321 178.799 176.519 -0.070 0.000 1.206 98 W CA 0.656 58.016 57.345 0.025 0.000 1.284 98 W CB -1.049 28.419 29.460 0.013 0.000 1.145 98 W HN -0.181 nan 8.180 nan 0.000 0.502 99 V N 0.467 120.402 119.914 0.034 0.000 2.217 99 V HA -0.381 3.739 4.120 0.000 0.000 0.248 99 V C 1.915 177.795 176.094 -0.356 0.000 1.050 99 V CA 2.162 64.323 62.300 -0.231 0.000 1.007 99 V CB -1.361 30.173 31.823 -0.482 0.000 0.639 99 V HN 0.080 nan 8.190 nan 0.000 0.452 100 F N -0.930 118.839 119.950 -0.302 0.000 2.046 100 F HA -0.218 4.309 4.527 0.000 0.000 0.297 100 F C 2.389 177.896 175.800 -0.489 0.000 1.123 100 F CA 2.287 60.009 58.000 -0.463 0.000 1.199 100 F CB -0.839 37.747 39.000 -0.690 0.000 0.972 100 F HN 0.106 nan 8.300 nan 0.000 0.474 101 Y N -0.177 120.055 120.300 -0.113 0.000 2.293 101 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 101 Y C 2.571 178.443 175.900 -0.047 0.000 1.137 101 Y CA 0.579 58.619 58.100 -0.100 0.000 1.202 101 Y CB -1.092 37.203 38.460 -0.275 0.000 0.990 101 Y HN 0.060 nan 8.280 nan 0.000 0.537 102 G N 0.326 109.174 108.800 0.081 0.000 2.453 102 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 102 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 102 G C 1.567 176.463 174.900 -0.005 0.000 1.201 102 G CA 1.004 46.166 45.100 0.103 0.000 0.784 102 G HN 0.284 nan 8.290 nan 0.000 0.545 103 L N 1.669 122.838 121.223 -0.089 0.000 2.021 103 L HA -0.103 4.237 4.340 0.000 0.000 0.215 103 L C 3.123 179.869 176.870 -0.207 0.000 1.074 103 L CA 2.372 57.132 54.840 -0.135 0.000 0.760 103 L CB -0.937 41.020 42.059 -0.171 0.000 0.889 103 L HN 0.289 nan 8.230 nan 0.000 0.433 104 A N -0.669 121.942 122.820 -0.348 0.000 1.873 104 A HA -0.207 4.113 4.320 0.000 0.000 0.218 104 A C 2.466 179.696 177.584 -0.591 0.000 1.193 104 A CA 2.500 54.086 52.037 -0.752 0.000 0.629 104 A CB -1.376 16.750 19.000 -1.457 0.000 0.826 104 A HN 0.616 nan 8.150 nan 0.000 0.447 105 A N -0.356 122.340 122.820 -0.207 0.000 1.940 105 A HA -0.100 4.220 4.320 0.000 0.000 0.219 105 A C 2.154 179.788 177.584 0.085 0.000 1.176 105 A CA 1.576 53.718 52.037 0.176 0.000 0.631 105 A CB -0.630 18.569 19.000 0.331 0.000 0.814 105 A HN 0.531 nan 8.150 nan 0.000 0.446 106 I N -0.465 120.115 120.570 0.016 0.000 2.113 106 I HA -0.284 3.886 4.170 0.000 0.000 0.238 106 I C 2.397 178.511 176.117 -0.004 0.000 1.070 106 I CA 1.438 62.748 61.300 0.016 0.000 1.332 106 I CB -0.411 37.585 38.000 -0.007 0.000 1.044 106 I HN 0.294 nan 8.210 nan 0.000 0.402 107 L N 0.027 121.209 121.223 -0.068 0.000 2.127 107 L HA -0.211 4.129 4.340 0.000 0.000 0.211 107 L C 2.604 179.450 176.870 -0.040 0.000 1.089 107 L CA 1.461 56.257 54.840 -0.075 0.000 0.757 107 L CB -0.990 40.984 42.059 -0.142 0.000 0.899 107 L HN 0.304 nan 8.230 nan 0.000 0.434 108 T N -0.590 113.942 114.554 -0.037 0.000 2.708 108 T HA -0.164 4.186 4.350 0.000 0.000 0.266 108 T C 2.013 176.837 174.700 0.208 0.000 1.037 108 T CA 1.472 63.624 62.100 0.087 0.000 1.146 108 T CB -0.323 68.684 68.868 0.232 0.000 0.865 108 T HN 0.070 nan 8.240 nan 0.000 0.435 109 V N 1.255 121.261 119.914 0.153 0.000 2.233 109 V HA -0.184 3.937 4.120 0.000 0.000 0.247 109 V C 2.669 178.826 176.094 0.104 0.000 1.050 109 V CA 1.431 63.810 62.300 0.133 0.000 1.010 109 V CB -1.006 30.874 31.823 0.096 0.000 0.637 109 V HN 0.289 nan 8.190 nan 0.000 0.444 110 V N 0.229 120.184 119.914 0.069 0.000 2.222 110 V HA -0.404 3.716 4.120 0.000 0.000 0.252 110 V C 2.607 178.742 176.094 0.069 0.000 1.060 110 V CA 3.018 65.347 62.300 0.048 0.000 1.027 110 V CB -1.318 30.517 31.823 0.020 0.000 0.644 110 V HN 0.671 nan 8.190 nan 0.000 0.448 111 T N 0.283 114.892 114.554 0.092 0.000 2.737 111 T HA -0.248 4.102 4.350 0.000 0.000 0.269 111 T C 1.820 176.633 174.700 0.188 0.000 1.040 111 T CA 1.941 64.124 62.100 0.138 0.000 1.142 111 T CB -0.450 68.506 68.868 0.147 0.000 0.861 111 T HN 0.315 nan 8.240 nan 0.000 0.456 112 L N 1.029 122.381 121.223 0.216 0.000 2.012 112 L HA -0.029 4.311 4.340 0.000 0.000 0.210 112 L C 2.141 178.997 176.870 -0.023 0.000 1.073 112 L CA 1.544 56.401 54.840 0.029 0.000 0.748 112 L CB -0.748 41.326 42.059 0.024 0.000 0.891 112 L HN 0.296 nan 8.230 nan 0.000 0.431 113 I N -0.551 120.030 120.570 0.018 0.000 2.142 113 I HA -0.239 3.932 4.170 0.000 0.000 0.240 113 I C 2.544 178.664 176.117 0.005 0.000 1.078 113 I CA 1.381 62.684 61.300 0.005 0.000 1.343 113 I CB -1.233 36.777 38.000 0.017 0.000 1.046 113 I HN 0.433 nan 8.210 nan 0.000 0.405 114 G N 0.197 109.011 108.800 0.022 0.000 2.513 114 G HA2 -0.281 3.680 3.960 0.000 0.000 0.219 114 G HA3 -0.281 3.680 3.960 0.000 0.000 0.219 114 G C 1.734 176.641 174.900 0.011 0.000 1.160 114 G CA 1.187 46.300 45.100 0.021 0.000 0.767 114 G HN 0.325 nan 8.290 nan 0.000 0.571 115 V N 1.041 120.959 119.914 0.008 0.000 3.217 115 V HA -0.016 4.104 4.120 0.000 0.000 0.264 115 V C 2.632 178.700 176.094 -0.043 0.000 1.135 115 V CA 1.700 63.988 62.300 -0.019 0.000 1.142 115 V CB 0.263 32.075 31.823 -0.019 0.000 0.754 115 V HN 0.367 nan 8.190 nan 0.000 0.484 116 V N -4.472 115.416 119.914 -0.044 0.000 3.565 116 V HA 0.122 4.242 4.120 0.000 0.000 0.260 116 V C 1.908 177.992 176.094 -0.017 0.000 1.231 116 V CA 1.326 63.603 62.300 -0.038 0.000 1.100 116 V CB -0.146 31.648 31.823 -0.048 0.000 0.807 116 V HN 0.386 nan 8.190 nan 0.000 0.454 117 T N 0.690 115.238 114.554 -0.011 0.000 2.896 117 T HA 0.244 4.594 4.350 0.000 0.000 0.238 117 T C 1.018 175.719 174.700 0.002 0.000 1.045 117 T CA 1.071 63.170 62.100 -0.002 0.000 1.248 117 T CB -0.140 68.730 68.868 0.003 0.000 0.955 117 T HN 0.552 nan 8.240 nan 0.000 0.416 118 I N 0.000 120.573 120.570 0.005 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.306 61.300 0.010 0.000 1.566 118 I CB 0.000 38.005 38.000 0.008 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494