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 3e29_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSTALEXASR FVNRSPFNRW LGXSVLEAGE QGIVLGIKWR EELISSPEIR DATA SEQUENCE STHGGILATL VDAAGDYAVA LKTGHPVPTX DXHVDYHRVA TPGDLRAEGQ DATA SEQUENCE VIHFGKRFAT AHARVLDXDG NLVASGRALY LIR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.047 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 3 S N 0.246 115.919 115.700 -0.044 0.000 2.402 3 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 3 S C 1.587 176.149 174.600 -0.063 0.000 1.021 3 S CA 1.689 59.860 58.200 -0.050 0.000 0.974 3 S CB -1.354 61.822 63.200 -0.040 0.000 0.800 3 S HN 0.832 nan 8.310 nan 0.000 0.484 4 T N 2.684 117.202 114.554 -0.061 0.000 2.777 4 T HA 0.135 4.485 4.350 -0.000 0.000 0.266 4 T C 2.246 176.887 174.700 -0.099 0.000 1.040 4 T CA 1.267 63.325 62.100 -0.072 0.000 1.141 4 T CB -0.780 68.054 68.868 -0.056 0.000 0.868 4 T HN 0.615 nan 8.240 nan 0.000 0.444 5 A N 1.211 123.977 122.820 -0.090 0.000 1.877 5 A HA 0.047 4.366 4.320 -0.000 0.000 0.216 5 A C 2.306 179.811 177.584 -0.132 0.000 1.186 5 A CA 1.199 53.172 52.037 -0.106 0.000 0.620 5 A CB -0.987 17.967 19.000 -0.077 0.000 0.822 5 A HN 0.433 nan 8.150 nan 0.000 0.443 6 L N -0.164 120.996 121.223 -0.105 0.000 2.083 6 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 6 L C 1.542 178.328 176.870 -0.139 0.000 1.083 6 L CA 1.212 55.987 54.840 -0.107 0.000 0.752 6 L CB -0.207 41.806 42.059 -0.075 0.000 0.899 6 L HN 0.601 nan 8.230 nan 0.000 0.433 10 S N 0.267 115.805 115.700 -0.270 0.000 2.356 10 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 10 S C 1.969 176.479 174.600 -0.150 0.000 1.032 10 S CA 1.723 59.812 58.200 -0.185 0.000 1.005 10 S CB -0.366 62.756 63.200 -0.131 0.000 0.867 10 S HN 0.566 nan 8.310 nan 0.000 0.449 11 R N 0.217 120.620 120.500 -0.161 0.000 2.096 11 R HA -0.147 4.192 4.340 -0.000 0.000 0.240 11 R C 1.901 178.264 176.300 0.105 0.000 1.139 11 R CA 1.796 57.865 56.100 -0.052 0.000 0.952 11 R CB -0.386 29.867 30.300 -0.079 0.000 0.854 11 R HN 0.306 nan 8.270 nan 0.000 0.436 12 F N 0.040 119.927 119.950 -0.105 0.000 2.102 12 F HA -0.153 4.373 4.527 -0.000 0.000 0.298 12 F C 2.421 178.109 175.800 -0.187 0.000 1.105 12 F CA 0.693 58.631 58.000 -0.103 0.000 1.239 12 F CB -1.172 37.762 39.000 -0.109 0.000 0.991 12 F HN -0.120 nan 8.300 nan 0.000 0.474 13 V N 0.488 120.285 119.914 -0.195 0.000 2.343 13 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 13 V C 2.003 178.080 176.094 -0.027 0.000 1.051 13 V CA 1.870 64.014 62.300 -0.260 0.000 1.036 13 V CB -0.582 31.049 31.823 -0.320 0.000 0.654 13 V HN 0.359 nan 8.190 nan 0.000 0.451 14 N N -0.389 118.307 118.700 -0.006 0.000 2.461 14 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 14 N C 1.786 177.334 175.510 0.064 0.000 1.134 14 N CA 0.200 53.267 53.050 0.028 0.000 0.878 14 N CB -0.023 38.470 38.487 0.010 0.000 0.972 14 N HN 0.395 nan 8.380 nan 0.000 0.456 15 R N 0.772 121.326 120.500 0.090 0.000 2.075 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 15 R C 1.072 177.435 176.300 0.105 0.000 1.126 15 R CA 0.287 56.446 56.100 0.099 0.000 0.963 15 R CB -0.901 29.467 30.300 0.114 0.000 0.858 15 R HN 0.027 nan 8.270 nan 0.000 0.435 16 S N 1.746 117.526 115.700 0.133 0.000 2.474 16 S HA 0.173 4.643 4.470 -0.000 0.000 0.276 16 S C -1.809 172.888 174.600 0.161 0.000 1.227 16 S CA -1.574 56.722 58.200 0.160 0.000 1.050 16 S CB 1.343 64.674 63.200 0.219 0.000 0.939 16 S HN -0.112 nan 8.310 nan 0.000 0.490 17 P HA -0.073 nan 4.420 nan 0.000 0.218 17 P C 1.008 178.469 177.300 0.268 0.000 1.148 17 P CA 0.729 63.932 63.100 0.171 0.000 0.822 17 P CB 0.016 31.792 31.700 0.126 0.000 0.784 18 F N 0.707 120.723 119.950 0.110 0.000 2.128 18 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 18 F C 1.836 177.774 175.800 0.230 0.000 1.100 18 F CA 1.323 59.415 58.000 0.152 0.000 1.260 18 F CB -1.261 37.789 39.000 0.084 0.000 1.009 18 F HN -0.128 nan 8.300 nan 0.000 0.476 19 N N -0.028 118.762 118.700 0.150 0.000 2.060 19 N HA -0.258 4.482 4.740 -0.000 0.000 0.195 19 N C 1.926 177.452 175.510 0.027 0.000 1.028 19 N CA 1.682 54.766 53.050 0.056 0.000 0.861 19 N CB -0.193 38.374 38.487 0.133 0.000 1.029 19 N HN 0.293 nan 8.380 nan 0.000 0.428 20 R N -0.353 120.199 120.500 0.087 0.000 2.075 20 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 20 R C 1.973 178.320 176.300 0.078 0.000 1.126 20 R CA 1.189 57.331 56.100 0.070 0.000 0.963 20 R CB -0.440 29.914 30.300 0.090 0.000 0.858 20 R HN 0.445 nan 8.270 nan 0.000 0.435 21 W N 1.741 123.013 121.300 -0.048 0.000 2.342 21 W HA -0.132 4.528 4.660 -0.000 0.000 0.297 21 W C 1.281 177.710 176.519 -0.149 0.000 1.213 21 W CA 1.228 58.535 57.345 -0.064 0.000 1.251 21 W CB -0.113 29.354 29.460 0.011 0.000 1.136 21 W HN -0.030 nan 8.180 nan 0.000 0.526 22 L N 1.264 122.397 121.223 -0.150 0.000 2.610 22 L HA 0.175 4.514 4.340 -0.000 0.000 0.232 22 L C 1.599 178.336 176.870 -0.222 0.000 1.149 22 L CA 0.286 54.943 54.840 -0.305 0.000 0.872 22 L CB -1.653 40.231 42.059 -0.292 0.000 0.992 22 L HN 0.150 nan 8.230 nan 0.000 0.447 26 V N 2.549 122.433 119.914 -0.049 0.000 2.370 26 V HA 0.391 4.511 4.120 -0.000 0.000 0.279 26 V C 0.331 176.406 176.094 -0.031 0.000 1.029 26 V CA -0.511 61.763 62.300 -0.045 0.000 0.870 26 V CB 0.837 32.612 31.823 -0.080 0.000 0.984 26 V HN 0.840 nan 8.190 nan 0.000 0.451 27 L N 3.396 124.611 121.223 -0.014 0.000 2.253 27 L HA 0.328 4.668 4.340 -0.000 0.000 0.205 27 L C 0.888 177.750 176.870 -0.013 0.000 1.078 27 L CA 1.204 56.038 54.840 -0.010 0.000 0.805 27 L CB -0.222 41.838 42.059 0.002 0.000 0.963 27 L HN 0.706 nan 8.230 nan 0.000 0.459 28 E N -1.651 118.543 120.200 -0.011 0.000 2.366 28 E HA 0.720 5.070 4.350 -0.000 0.000 0.278 28 E C -1.323 175.266 176.600 -0.018 0.000 0.923 28 E CA -0.646 55.745 56.400 -0.014 0.000 0.761 28 E CB 2.440 32.137 29.700 -0.005 0.000 1.231 28 E HN -0.045 nan 8.360 nan 0.000 0.443 29 A N 1.090 123.894 122.820 -0.028 0.000 2.488 29 A HA 0.893 5.212 4.320 -0.000 0.000 0.295 29 A C -0.498 177.065 177.584 -0.035 0.000 1.045 29 A CA 0.076 52.093 52.037 -0.032 0.000 0.703 29 A CB 1.908 20.876 19.000 -0.054 0.000 1.271 29 A HN 0.720 nan 8.150 nan 0.000 0.400 30 G N 0.008 108.789 108.800 -0.032 0.000 2.428 30 G HA2 0.462 4.421 3.960 -0.000 0.000 0.305 30 G HA3 0.462 4.421 3.960 -0.000 0.000 0.305 30 G C -0.199 174.678 174.900 -0.038 0.000 1.260 30 G CA -0.174 44.904 45.100 -0.036 0.000 0.853 30 G HN 0.407 nan 8.290 nan 0.000 0.480 31 E N 0.080 120.257 120.200 -0.038 0.000 2.265 31 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 31 E C 2.056 178.635 176.600 -0.035 0.000 0.996 31 E CA 1.012 57.386 56.400 -0.044 0.000 0.832 31 E CB 0.011 29.688 29.700 -0.039 0.000 0.756 31 E HN 0.613 nan 8.360 nan 0.000 0.491 32 Q N 0.164 119.951 119.800 -0.022 0.000 2.444 32 Q HA 0.185 4.525 4.340 -0.000 0.000 0.206 32 Q C 0.844 176.841 176.000 -0.004 0.000 0.948 32 Q CA 0.392 56.189 55.803 -0.010 0.000 0.946 32 Q CB 0.424 29.160 28.738 -0.003 0.000 1.027 32 Q HN 0.278 nan 8.270 nan 0.000 0.513 33 G N 1.190 109.983 108.800 -0.012 0.000 2.445 33 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.212 33 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.212 33 G C -1.111 173.795 174.900 0.008 0.000 1.217 33 G CA -0.544 44.556 45.100 -0.001 0.000 1.002 33 G HN 0.209 nan 8.290 nan 0.000 0.574 34 I N -0.522 120.066 120.570 0.030 0.000 2.785 34 I HA 0.703 4.873 4.170 -0.000 0.000 0.302 34 I C -0.505 175.640 176.117 0.047 0.000 1.069 34 I CA -1.236 60.087 61.300 0.039 0.000 1.045 34 I CB 2.204 40.248 38.000 0.074 0.000 1.236 34 I HN 0.570 nan 8.210 nan 0.000 0.429 35 V N 6.895 126.832 119.914 0.038 0.000 2.483 35 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 35 V C -0.381 175.738 176.094 0.042 0.000 1.027 35 V CA -0.518 61.807 62.300 0.042 0.000 0.855 35 V CB 1.552 33.392 31.823 0.028 0.000 0.995 35 V HN 0.479 nan 8.190 nan 0.000 0.424 36 L N 3.464 124.723 121.223 0.061 0.000 2.322 36 L HA 0.992 5.332 4.340 -0.000 0.000 0.269 36 L C 0.585 177.484 176.870 0.048 0.000 1.012 36 L CA -0.494 54.381 54.840 0.060 0.000 0.815 36 L CB 2.072 44.195 42.059 0.106 0.000 1.295 36 L HN 0.746 nan 8.230 nan 0.000 0.438 37 G N 0.986 109.806 108.800 0.033 0.000 2.563 37 G HA2 0.796 4.756 3.960 -0.000 0.000 0.302 37 G HA3 0.796 4.756 3.960 -0.000 0.000 0.302 37 G C -1.315 173.596 174.900 0.019 0.000 1.301 37 G CA -0.524 44.592 45.100 0.028 0.000 0.965 37 G HN 0.658 nan 8.290 nan 0.000 0.480 38 I N -2.430 118.151 120.570 0.018 0.000 2.865 38 I HA 0.676 4.846 4.170 -0.000 0.000 0.302 38 I C -0.940 175.176 176.117 -0.002 0.000 1.140 38 I CA -1.331 59.963 61.300 -0.010 0.000 1.021 38 I CB 2.686 40.673 38.000 -0.023 0.000 1.233 38 I HN 0.194 nan 8.210 nan 0.000 0.427 39 K N 3.380 123.754 120.400 -0.043 0.000 2.213 39 K HA 0.241 4.561 4.320 -0.000 0.000 0.270 39 K C -1.277 175.306 176.600 -0.029 0.000 1.002 39 K CA -0.432 55.845 56.287 -0.018 0.000 0.868 39 K CB 1.586 34.055 32.500 -0.052 0.000 1.093 39 K HN 0.628 nan 8.250 nan 0.000 0.454 40 W N 5.146 126.382 121.300 -0.105 0.000 2.193 40 W HA -0.029 4.630 4.660 -0.000 0.000 0.338 40 W C 0.180 176.615 176.519 -0.140 0.000 1.310 40 W CA 0.356 57.638 57.345 -0.104 0.000 1.243 40 W CB 0.551 29.977 29.460 -0.057 0.000 1.165 40 W HN 0.600 nan 8.180 nan 0.000 0.566 41 R N 3.621 123.493 120.500 -1.048 0.000 2.739 41 R HA 0.266 4.605 4.340 -0.000 0.000 0.271 41 R C 0.367 175.669 176.300 -1.664 0.000 1.010 41 R CA -0.882 54.588 56.100 -1.051 0.000 0.897 41 R CB 1.317 31.197 30.300 -0.700 0.000 1.236 41 R HN 0.408 nan 8.270 nan 0.000 0.466 42 E N 1.218 120.799 120.200 -1.032 0.000 2.160 42 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 42 E C 0.759 177.148 176.600 -0.352 0.000 0.991 42 E CA 1.682 57.706 56.400 -0.626 0.000 0.810 42 E CB 0.153 29.760 29.700 -0.155 0.000 0.742 42 E HN 0.581 nan 8.360 nan 0.000 0.466 43 E N 0.224 120.268 120.200 -0.260 0.000 2.338 43 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 43 E C 1.564 178.187 176.600 0.038 0.000 1.007 43 E CA 0.234 56.634 56.400 0.000 0.000 0.849 43 E CB -0.018 29.839 29.700 0.263 0.000 0.774 43 E HN 0.062 nan 8.360 nan 0.000 0.506 44 L N 0.374 121.500 121.223 -0.162 0.000 2.376 44 L HA 0.043 4.383 4.340 -0.000 0.000 0.219 44 L C 0.616 177.545 176.870 0.098 0.000 1.133 44 L CA 0.667 55.483 54.840 -0.040 0.000 0.816 44 L CB -0.413 41.498 42.059 -0.247 0.000 0.933 44 L HN 0.146 nan 8.230 nan 0.000 0.449 45 I N -1.141 119.477 120.570 0.080 0.000 2.618 45 I HA -0.110 4.059 4.170 -0.000 0.000 0.284 45 I C 1.520 177.737 176.117 0.166 0.000 1.146 45 I CA 0.285 61.687 61.300 0.169 0.000 1.425 45 I CB 1.007 39.117 38.000 0.184 0.000 1.383 45 I HN 0.057 nan 8.210 nan 0.000 0.562 46 S N 3.810 119.588 115.700 0.129 0.000 2.440 46 S HA -0.003 4.466 4.470 -0.000 0.000 0.194 46 S C 0.936 175.550 174.600 0.023 0.000 0.952 46 S CA 0.223 58.452 58.200 0.047 0.000 0.898 46 S CB 0.203 63.296 63.200 -0.179 0.000 0.875 46 S HN 0.662 nan 8.310 nan 0.000 0.581 47 S N 2.834 118.532 115.700 -0.003 0.000 2.422 47 S HA 0.348 4.818 4.470 -0.000 0.000 0.283 47 S C -1.689 172.933 174.600 0.037 0.000 1.163 47 S CA -1.558 56.646 58.200 0.006 0.000 1.054 47 S CB 1.209 64.399 63.200 -0.016 0.000 0.967 47 S HN 0.352 nan 8.310 nan 0.000 0.499 48 P HA -0.126 nan 4.420 nan 0.000 0.222 48 P C 1.000 178.327 177.300 0.046 0.000 1.147 48 P CA 0.969 64.103 63.100 0.056 0.000 0.790 48 P CB 0.120 31.849 31.700 0.048 0.000 0.780 49 E N 0.809 121.027 120.200 0.029 0.000 2.190 49 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 49 E C 2.046 178.656 176.600 0.016 0.000 0.978 49 E CA 0.767 57.179 56.400 0.021 0.000 0.839 49 E CB -0.973 28.735 29.700 0.012 0.000 0.787 49 E HN 0.411 nan 8.360 nan 0.000 0.473 50 I N -1.904 118.675 120.570 0.015 0.000 3.883 50 I HA 0.305 4.474 4.170 -0.000 0.000 0.326 50 I C 0.368 176.498 176.117 0.021 0.000 1.283 50 I CA -0.499 60.807 61.300 0.010 0.000 1.161 50 I CB -0.045 37.956 38.000 0.001 0.000 1.012 50 I HN -0.219 nan 8.210 nan 0.000 0.421 51 R N 1.868 122.397 120.500 0.048 0.000 3.525 51 R HA -0.139 4.201 4.340 -0.000 0.000 0.276 51 R C 0.011 176.380 176.300 0.115 0.000 1.116 51 R CA 0.623 56.780 56.100 0.095 0.000 0.745 51 R CB -2.288 28.054 30.300 0.070 0.000 1.185 51 R HN 0.778 nan 8.270 nan 0.000 0.454 52 S N -0.963 114.787 115.700 0.084 0.000 2.565 52 S HA 0.299 4.769 4.470 -0.000 0.000 0.276 52 S C 0.509 175.190 174.600 0.135 0.000 1.326 52 S CA -0.678 57.568 58.200 0.077 0.000 1.045 52 S CB 1.910 65.117 63.200 0.012 0.000 0.918 52 S HN 0.142 nan 8.310 nan 0.000 0.505 53 T N 3.595 118.253 114.554 0.172 0.000 2.851 53 T HA 0.107 4.457 4.350 -0.000 0.000 0.298 53 T C 0.322 175.112 174.700 0.149 0.000 0.977 53 T CA -0.048 62.186 62.100 0.224 0.000 1.126 53 T CB -0.059 68.963 68.868 0.257 0.000 0.916 53 T HN 0.687 nan 8.240 nan 0.000 0.529 54 H N 2.020 121.141 119.070 0.086 0.000 3.064 54 H HA -0.013 4.543 4.556 -0.000 0.000 0.329 54 H C 1.606 176.949 175.328 0.025 0.000 1.020 54 H CA 0.859 56.932 56.048 0.042 0.000 1.402 54 H CB 0.686 30.489 29.762 0.067 0.000 1.379 54 H HN 0.859 nan 8.280 nan 0.000 0.594 55 G N 3.308 112.083 108.800 -0.041 0.000 2.450 55 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 55 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 55 G C 1.679 176.763 174.900 0.307 0.000 1.130 55 G CA 0.605 45.666 45.100 -0.065 0.000 0.760 55 G HN 0.707 nan 8.290 nan 0.000 0.557 56 G N 0.705 109.792 108.800 0.477 0.000 2.443 56 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 56 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 56 G C 1.570 176.618 174.900 0.247 0.000 1.131 56 G CA 0.620 45.883 45.100 0.270 0.000 0.775 56 G HN 0.334 nan 8.290 nan 0.000 0.547 57 I N 0.887 121.621 120.570 0.272 0.000 2.286 57 I HA -0.014 4.156 4.170 -0.000 0.000 0.245 57 I C 2.540 178.791 176.117 0.223 0.000 1.104 57 I CA 0.490 61.939 61.300 0.248 0.000 1.397 57 I CB -0.873 37.261 38.000 0.224 0.000 1.072 57 I HN 0.058 nan 8.210 nan 0.000 0.417 58 L N 0.904 122.277 121.223 0.250 0.000 2.083 58 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 58 L C 2.776 179.760 176.870 0.191 0.000 1.083 58 L CA 1.900 56.882 54.840 0.237 0.000 0.752 58 L CB -2.008 40.253 42.059 0.337 0.000 0.899 58 L HN 0.180 nan 8.230 nan 0.000 0.433 59 A N -0.738 122.211 122.820 0.214 0.000 1.898 59 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 59 A C 2.394 180.062 177.584 0.139 0.000 1.181 59 A CA 2.091 54.212 52.037 0.140 0.000 0.620 59 A CB -0.902 18.189 19.000 0.152 0.000 0.819 59 A HN 0.401 nan 8.150 nan 0.000 0.442 60 T N 0.600 115.265 114.554 0.184 0.000 2.685 60 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 60 T C 1.771 176.571 174.700 0.166 0.000 1.034 60 T CA 1.719 63.945 62.100 0.210 0.000 1.149 60 T CB -0.410 68.642 68.868 0.306 0.000 0.860 60 T HN 0.374 nan 8.240 nan 0.000 0.449 61 L N 0.289 121.601 121.223 0.149 0.000 2.109 61 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 61 L C 2.663 179.606 176.870 0.120 0.000 1.086 61 L CA 0.677 55.596 54.840 0.130 0.000 0.760 61 L CB -0.494 41.639 42.059 0.123 0.000 0.910 61 L HN 0.142 nan 8.230 nan 0.000 0.437 62 V N -0.054 119.926 119.914 0.110 0.000 2.295 62 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 62 V C 2.249 178.421 176.094 0.131 0.000 1.049 62 V CA 2.136 64.498 62.300 0.103 0.000 1.024 62 V CB -0.419 31.439 31.823 0.060 0.000 0.648 62 V HN 0.481 nan 8.190 nan 0.000 0.447 63 D N 0.147 120.623 120.400 0.127 0.000 2.097 63 D HA -0.132 4.507 4.640 -0.000 0.000 0.195 63 D C 2.165 178.526 176.300 0.101 0.000 0.989 63 D CA 1.713 55.806 54.000 0.155 0.000 0.827 63 D CB -0.160 40.714 40.800 0.124 0.000 0.966 63 D HN 0.357 nan 8.370 nan 0.000 0.456 64 A N 0.633 123.482 122.820 0.049 0.000 1.902 64 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 64 A C 2.395 179.943 177.584 -0.060 0.000 1.181 64 A CA 2.451 54.440 52.037 -0.080 0.000 0.623 64 A CB -1.026 18.060 19.000 0.143 0.000 0.818 64 A HN 0.306 nan 8.150 nan 0.000 0.443 65 A N -0.592 122.276 122.820 0.081 0.000 1.933 65 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 65 A C 2.371 179.983 177.584 0.047 0.000 1.175 65 A CA 1.974 54.075 52.037 0.106 0.000 0.628 65 A CB -1.267 17.803 19.000 0.116 0.000 0.814 65 A HN 0.714 nan 8.150 nan 0.000 0.444 66 G N -0.498 108.332 108.800 0.050 0.000 2.403 66 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 66 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 66 G C 1.350 175.973 174.900 -0.461 0.000 1.154 66 G CA 1.222 46.332 45.100 0.016 0.000 0.784 66 G HN 0.495 nan 8.290 nan 0.000 0.538 67 D N 0.431 120.478 120.400 -0.588 0.000 2.108 67 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 67 D C 2.100 178.127 176.300 -0.455 0.000 0.995 67 D CA 1.024 54.541 54.000 -0.805 0.000 0.834 67 D CB -0.362 40.024 40.800 -0.690 0.000 0.967 67 D HN 0.318 nan 8.370 nan 0.000 0.446 68 Y N 0.668 120.923 120.300 -0.075 0.000 2.421 68 Y HA 0.155 4.705 4.550 -0.000 0.000 0.292 68 Y C 2.400 178.294 175.900 -0.009 0.000 1.136 68 Y CA 0.611 58.722 58.100 0.019 0.000 1.255 68 Y CB -0.981 37.522 38.460 0.071 0.000 0.991 68 Y HN 0.044 nan 8.280 nan 0.000 0.552 69 A N -0.391 122.465 122.820 0.060 0.000 1.898 69 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 69 A C 2.411 179.980 177.584 -0.026 0.000 1.181 69 A CA 1.732 53.779 52.037 0.017 0.000 0.620 69 A CB -1.045 17.960 19.000 0.009 0.000 0.819 69 A HN 0.230 nan 8.150 nan 0.000 0.442 70 V N -0.098 119.761 119.914 -0.092 0.000 2.358 70 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 70 V C 3.046 179.125 176.094 -0.024 0.000 1.047 70 V CA 1.745 64.013 62.300 -0.054 0.000 1.035 70 V CB -1.193 30.537 31.823 -0.156 0.000 0.658 70 V HN 0.595 nan 8.190 nan 0.000 0.452 71 A N -0.176 122.636 122.820 -0.013 0.000 1.986 71 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 71 A C 2.203 179.880 177.584 0.155 0.000 1.171 71 A CA 1.806 53.900 52.037 0.094 0.000 0.640 71 A CB -0.579 18.621 19.000 0.332 0.000 0.811 71 A HN 0.531 nan 8.150 nan 0.000 0.451 72 L N -1.204 120.067 121.223 0.081 0.000 2.083 72 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 72 L C 2.518 179.356 176.870 -0.053 0.000 1.083 72 L CA 1.691 56.535 54.840 0.008 0.000 0.752 72 L CB -0.367 41.677 42.059 -0.025 0.000 0.899 72 L HN 0.389 nan 8.230 nan 0.000 0.433 73 K N -0.846 119.486 120.400 -0.114 0.000 2.211 73 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 73 K C 2.111 178.633 176.600 -0.129 0.000 1.052 73 K CA 1.557 57.687 56.287 -0.263 0.000 0.973 73 K CB 0.070 32.188 32.500 -0.637 0.000 0.766 73 K HN 0.423 nan 8.250 nan 0.000 0.466 74 T N -3.330 111.212 114.554 -0.020 0.000 3.010 74 T HA 0.140 4.489 4.350 -0.000 0.000 0.252 74 T C 1.582 176.293 174.700 0.019 0.000 1.047 74 T CA 0.860 62.958 62.100 -0.004 0.000 1.140 74 T CB 0.358 69.067 68.868 -0.266 0.000 0.885 74 T HN 0.292 nan 8.240 nan 0.000 0.464 75 G N 1.733 110.573 108.800 0.068 0.000 2.179 75 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.220 75 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.220 75 G C 0.012 175.140 174.900 0.380 0.000 0.990 75 G CA 0.245 45.488 45.100 0.239 0.000 0.646 75 G HN 1.222 nan 8.290 nan 0.000 0.517 76 H N -1.823 117.316 119.070 0.116 0.000 3.012 76 H HA 0.743 5.299 4.556 -0.000 0.000 0.367 76 H C -3.232 171.900 175.328 -0.327 0.000 1.211 76 H CA -2.114 53.767 56.048 -0.278 0.000 1.139 76 H CB 0.827 30.499 29.762 -0.150 0.000 1.838 76 H HN 0.099 nan 8.280 nan 0.000 0.550 77 P HA 0.122 nan 4.420 nan 0.000 0.269 77 P C -0.617 176.700 177.300 0.029 0.000 1.217 77 P CA -0.264 62.732 63.100 -0.173 0.000 0.783 77 P CB 0.681 32.297 31.700 -0.141 0.000 0.898 78 V N -0.914 118.993 119.914 -0.012 0.000 2.789 78 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 78 V C -2.763 173.413 176.094 0.137 0.000 1.073 78 V CA -3.058 59.290 62.300 0.081 0.000 0.921 78 V CB 1.577 33.423 31.823 0.037 0.000 1.009 78 V HN 0.291 nan 8.190 nan 0.000 0.426 79 P HA 0.382 nan 4.420 nan 0.000 0.271 79 P C 0.074 177.509 177.300 0.225 0.000 1.216 79 P CA 0.285 63.478 63.100 0.155 0.000 0.776 79 P CB 0.567 32.328 31.700 0.102 0.000 0.881 85 V N 4.814 124.292 119.914 -0.728 0.000 2.623 85 V HA 0.349 4.469 4.120 -0.000 0.000 0.304 85 V C -1.174 174.432 176.094 -0.813 0.000 1.054 85 V CA -0.526 61.420 62.300 -0.590 0.000 0.882 85 V CB 1.885 33.396 31.823 -0.521 0.000 1.002 85 V HN 0.738 nan 8.190 nan 0.000 0.424 86 D N 5.582 125.651 120.400 -0.551 0.000 2.193 86 D HA 0.351 4.991 4.640 -0.000 0.000 0.244 86 D C -1.242 174.527 176.300 -0.886 0.000 1.064 86 D CA 0.165 53.836 54.000 -0.549 0.000 0.845 86 D CB 1.653 42.290 40.800 -0.271 0.000 1.148 86 D HN 0.569 nan 8.370 nan 0.000 0.464 87 Y N 0.841 120.923 120.300 -0.364 0.000 2.341 87 Y HA 0.176 4.725 4.550 -0.000 0.000 0.340 87 Y C 1.166 176.887 175.900 -0.297 0.000 0.997 87 Y CA -0.372 57.552 58.100 -0.294 0.000 1.149 87 Y CB 1.193 39.575 38.460 -0.130 0.000 1.171 87 Y HN 0.500 nan 8.280 nan 0.000 0.494 88 H N 0.857 120.014 119.070 0.145 0.000 2.481 88 H HA 0.358 4.913 4.556 -0.000 0.000 0.291 88 H C 0.203 175.579 175.328 0.080 0.000 1.009 88 H CA 0.043 56.144 56.048 0.088 0.000 1.282 88 H CB 0.724 30.518 29.762 0.054 0.000 1.457 88 H HN 0.386 nan 8.280 nan 0.000 0.525 89 R N 0.573 121.190 120.500 0.196 0.000 2.771 89 R HA 0.391 4.731 4.340 -0.000 0.000 0.274 89 R C -1.272 175.086 176.300 0.096 0.000 0.987 89 R CA -0.916 55.258 56.100 0.122 0.000 0.908 89 R CB 3.092 33.455 30.300 0.105 0.000 1.213 89 R HN -0.094 nan 8.270 nan 0.000 0.468 90 V N 1.983 121.931 119.914 0.057 0.000 2.585 90 V HA 0.142 4.262 4.120 -0.000 0.000 0.296 90 V C 0.165 176.286 176.094 0.045 0.000 1.035 90 V CA 0.135 62.456 62.300 0.035 0.000 1.084 90 V CB 1.193 33.024 31.823 0.013 0.000 0.953 90 V HN 0.851 nan 8.190 nan 0.000 0.483 91 A N 4.924 127.778 122.820 0.057 0.000 2.391 91 A HA 0.574 4.894 4.320 -0.000 0.000 0.316 91 A C 0.679 178.291 177.584 0.046 0.000 1.381 91 A CA -0.342 51.733 52.037 0.063 0.000 0.998 91 A CB -0.098 18.964 19.000 0.103 0.000 1.147 91 A HN 0.948 nan 8.150 nan 0.000 0.545 92 T N 1.042 115.594 114.554 -0.004 0.000 2.726 92 T HA 0.450 4.800 4.350 -0.000 0.000 0.294 92 T C -2.555 172.047 174.700 -0.164 0.000 1.013 92 T CA -1.487 60.580 62.100 -0.056 0.000 0.996 92 T CB -0.224 68.599 68.868 -0.076 0.000 1.016 92 T HN 0.362 nan 8.240 nan 0.000 0.529 93 P HA 0.439 nan 4.420 nan 0.000 0.264 93 P C 0.158 176.988 177.300 -0.783 0.000 1.193 93 P CA 0.661 63.158 63.100 -1.005 0.000 0.763 93 P CB 0.092 31.024 31.700 -1.280 0.000 0.810 94 G N 1.794 110.149 108.800 -0.742 0.000 2.368 94 G HA2 0.134 4.093 3.960 -0.000 0.000 0.303 94 G HA3 0.134 4.093 3.960 -0.000 0.000 0.303 94 G C -1.646 173.259 174.900 0.008 0.000 1.590 94 G CA -0.863 44.081 45.100 -0.259 0.000 0.938 94 G HN 0.305 nan 8.290 nan 0.000 0.675 95 D N -0.340 120.092 120.400 0.054 0.000 2.390 95 D HA 0.453 5.093 4.640 -0.000 0.000 0.236 95 D C 0.538 176.881 176.300 0.072 0.000 1.189 95 D CA 0.577 54.632 54.000 0.091 0.000 0.887 95 D CB 0.961 41.794 40.800 0.055 0.000 1.198 95 D HN 0.386 nan 8.370 nan 0.000 0.444 96 L N 0.980 122.251 121.223 0.080 0.000 2.370 96 L HA 0.515 4.855 4.340 -0.000 0.000 0.266 96 L C 0.297 177.205 176.870 0.062 0.000 1.002 96 L CA -0.867 54.018 54.840 0.076 0.000 0.818 96 L CB 2.000 44.120 42.059 0.101 0.000 1.325 96 L HN 0.063 nan 8.230 nan 0.000 0.418 97 R N 1.258 121.794 120.500 0.061 0.000 2.589 97 R HA 0.827 5.167 4.340 -0.000 0.000 0.293 97 R C -0.983 175.359 176.300 0.070 0.000 0.963 97 R CA -0.735 55.398 56.100 0.057 0.000 0.905 97 R CB 2.178 32.505 30.300 0.045 0.000 1.144 97 R HN 0.684 nan 8.270 nan 0.000 0.459 98 A N 2.642 125.507 122.820 0.074 0.000 2.353 98 A HA 0.351 4.671 4.320 -0.000 0.000 0.299 98 A C -0.965 176.669 177.584 0.082 0.000 1.089 98 A CA -0.781 51.308 52.037 0.086 0.000 0.736 98 A CB 0.968 20.029 19.000 0.101 0.000 1.195 98 A HN 0.744 nan 8.150 nan 0.000 0.447 99 E N 1.567 121.815 120.200 0.080 0.000 2.156 99 E HA 0.534 4.884 4.350 -0.000 0.000 0.279 99 E C 0.100 176.753 176.600 0.088 0.000 0.965 99 E CA -0.578 55.867 56.400 0.074 0.000 0.789 99 E CB 2.059 31.797 29.700 0.063 0.000 1.098 99 E HN 0.684 nan 8.360 nan 0.000 0.397 100 G N 2.462 111.313 108.800 0.084 0.000 2.513 100 G HA2 0.491 4.451 3.960 -0.000 0.000 0.317 100 G HA3 0.491 4.451 3.960 -0.000 0.000 0.317 100 G C -0.965 173.976 174.900 0.067 0.000 1.277 100 G CA -0.475 44.679 45.100 0.089 0.000 0.955 100 G HN 0.310 nan 8.290 nan 0.000 0.484 101 Q N 0.181 120.024 119.800 0.071 0.000 2.359 101 Q HA 0.495 4.835 4.340 -0.000 0.000 0.274 101 Q C -0.550 175.460 176.000 0.016 0.000 1.074 101 Q CA -0.768 55.057 55.803 0.037 0.000 0.810 101 Q CB 2.966 31.726 28.738 0.037 0.000 1.342 101 Q HN 0.413 nan 8.270 nan 0.000 0.427 102 V N 3.520 123.435 119.914 0.001 0.000 2.508 102 V HA 0.070 4.190 4.120 -0.000 0.000 0.281 102 V C 0.413 176.494 176.094 -0.021 0.000 1.041 102 V CA 0.119 62.428 62.300 0.015 0.000 1.016 102 V CB 0.465 32.308 31.823 0.034 0.000 0.984 102 V HN 0.789 nan 8.190 nan 0.000 0.478 103 I N 2.865 123.397 120.570 -0.062 0.000 2.810 103 I HA 0.169 4.339 4.170 -0.000 0.000 0.262 103 I C 0.660 176.822 176.117 0.075 0.000 1.131 103 I CA 1.028 62.264 61.300 -0.107 0.000 1.453 103 I CB -0.559 37.173 38.000 -0.448 0.000 1.161 103 I HN 0.770 nan 8.210 nan 0.000 0.444 104 H N -0.121 118.964 119.070 0.026 0.000 2.782 104 H HA 0.398 4.954 4.556 -0.000 0.000 0.347 104 H C -1.603 173.832 175.328 0.179 0.000 1.038 104 H CA -0.751 55.349 56.048 0.088 0.000 1.255 104 H CB 1.507 31.303 29.762 0.057 0.000 1.623 104 H HN -0.114 nan 8.280 nan 0.000 0.525 105 F N 5.369 125.000 119.950 -0.531 0.000 2.366 105 F HA 0.580 5.107 4.527 -0.000 0.000 0.366 105 F C 0.289 175.786 175.800 -0.505 0.000 1.096 105 F CA -0.130 57.646 58.000 -0.374 0.000 1.060 105 F CB 0.659 39.553 39.000 -0.176 0.000 1.282 105 F HN 0.678 nan 8.300 nan 0.000 0.450 106 G N 4.170 112.538 108.800 -0.720 0.000 2.531 106 G HA2 0.212 4.171 3.960 -0.000 0.000 0.281 106 G HA3 0.212 4.171 3.960 -0.000 0.000 0.281 106 G C 0.486 175.124 174.900 -0.436 0.000 1.382 106 G CA -0.526 44.339 45.100 -0.392 0.000 1.045 106 G HN 0.463 nan 8.290 nan 0.000 0.533 107 K N -0.761 119.504 120.400 -0.225 0.000 2.243 107 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 107 K C 1.998 178.420 176.600 -0.298 0.000 1.051 107 K CA 0.550 56.705 56.287 -0.219 0.000 0.970 107 K CB 0.535 32.971 32.500 -0.107 0.000 0.755 107 K HN 0.396 nan 8.250 nan 0.000 0.465 108 R N -0.981 119.294 120.500 -0.376 0.000 2.507 108 R HA 0.205 4.545 4.340 -0.000 0.000 0.230 108 R C -0.431 175.348 176.300 -0.868 0.000 0.897 108 R CA 0.026 55.738 56.100 -0.646 0.000 1.006 108 R CB 0.882 30.676 30.300 -0.844 0.000 1.341 108 R HN -0.076 nan 8.270 nan 0.000 0.604 109 F N -0.430 119.448 119.950 -0.119 0.000 2.620 109 F HA 0.732 5.258 4.527 -0.000 0.000 0.320 109 F C -0.331 175.394 175.800 -0.125 0.000 1.069 109 F CA -1.186 56.775 58.000 -0.065 0.000 0.953 109 F CB 1.925 40.930 39.000 0.008 0.000 1.322 109 F HN -0.186 nan 8.300 nan 0.000 0.479 110 A N 0.278 123.228 122.820 0.217 0.000 2.539 110 A HA 0.798 5.118 4.320 -0.000 0.000 0.296 110 A C -0.971 176.794 177.584 0.301 0.000 1.073 110 A CA -0.695 51.451 52.037 0.182 0.000 0.700 110 A CB 1.495 20.593 19.000 0.165 0.000 1.296 110 A HN 0.822 nan 8.150 nan 0.000 0.405 111 T N -0.740 113.972 114.554 0.264 0.000 2.829 111 T HA 0.818 5.168 4.350 -0.000 0.000 0.280 111 T C -0.243 174.575 174.700 0.196 0.000 0.999 111 T CA 0.009 62.249 62.100 0.234 0.000 0.983 111 T CB 1.563 70.522 68.868 0.152 0.000 0.968 111 T HN 1.906 nan 8.240 nan 0.000 0.446 112 A N 2.595 125.582 122.820 0.280 0.000 2.380 112 A HA 0.751 5.070 4.320 -0.000 0.000 0.315 112 A C -0.739 176.990 177.584 0.241 0.000 1.101 112 A CA -0.971 51.175 52.037 0.183 0.000 0.771 112 A CB 0.865 19.990 19.000 0.208 0.000 1.287 112 A HN 1.029 nan 8.150 nan 0.000 0.436 113 H N -0.246 118.904 119.070 0.132 0.000 2.533 113 H HA 0.710 5.266 4.556 -0.000 0.000 0.343 113 H C 0.035 175.422 175.328 0.099 0.000 1.160 113 H CA -0.398 55.713 56.048 0.106 0.000 1.218 113 H CB 2.018 31.830 29.762 0.082 0.000 1.566 113 H HN 0.921 nan 8.280 nan 0.000 0.522 114 A N 2.298 125.251 122.820 0.222 0.000 2.475 114 A HA 0.642 4.962 4.320 -0.000 0.000 0.301 114 A C -0.895 176.759 177.584 0.118 0.000 1.059 114 A CA -0.870 51.258 52.037 0.151 0.000 0.710 114 A CB 1.587 20.669 19.000 0.137 0.000 1.288 114 A HN 0.779 nan 8.150 nan 0.000 0.408 115 R N 0.519 121.082 120.500 0.105 0.000 2.599 115 R HA 0.631 4.970 4.340 -0.000 0.000 0.295 115 R C -1.372 174.984 176.300 0.094 0.000 0.963 115 R CA -0.710 55.448 56.100 0.096 0.000 0.883 115 R CB 2.283 32.631 30.300 0.081 0.000 1.171 115 R HN 0.411 nan 8.270 nan 0.000 0.450 116 V N 4.648 124.623 119.914 0.101 0.000 2.435 116 V HA 0.436 4.556 4.120 -0.000 0.000 0.290 116 V C -0.347 175.805 176.094 0.097 0.000 1.030 116 V CA -0.779 61.581 62.300 0.099 0.000 0.881 116 V CB 1.506 33.394 31.823 0.109 0.000 0.983 116 V HN 0.467 nan 8.190 nan 0.000 0.445 117 L N 4.035 125.306 121.223 0.080 0.000 2.354 117 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 117 L C -0.217 176.689 176.870 0.061 0.000 1.005 117 L CA -0.584 54.296 54.840 0.066 0.000 0.819 117 L CB 2.039 44.128 42.059 0.050 0.000 1.311 117 L HN 0.807 nan 8.230 nan 0.000 0.423 121 G N 1.612 110.419 108.800 0.011 0.000 2.148 121 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 121 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 121 G C 0.081 174.992 174.900 0.019 0.000 0.981 121 G CA 0.106 45.215 45.100 0.016 0.000 0.670 121 G HN 0.271 nan 8.290 nan 0.000 0.528 122 N N -0.277 118.436 118.700 0.021 0.000 2.497 122 N HA 0.446 5.186 4.740 -0.000 0.000 0.268 122 N C 0.267 175.803 175.510 0.044 0.000 1.171 122 N CA -0.384 52.682 53.050 0.026 0.000 0.948 122 N CB 0.888 39.391 38.487 0.026 0.000 1.069 122 N HN 0.327 nan 8.380 nan 0.000 0.460 123 L N 4.223 125.472 121.223 0.043 0.000 2.418 123 L HA 0.118 4.458 4.340 -0.000 0.000 0.274 123 L C 0.876 177.823 176.870 0.130 0.000 1.135 123 L CA 0.205 55.088 54.840 0.073 0.000 0.870 123 L CB 0.687 42.759 42.059 0.022 0.000 1.154 123 L HN 0.574 nan 8.230 nan 0.000 0.462 124 V N 2.329 122.339 119.914 0.161 0.000 3.523 124 V HA 0.765 4.885 4.120 -0.000 0.000 0.255 124 V C 0.563 176.784 176.094 0.211 0.000 1.226 124 V CA 0.588 62.995 62.300 0.178 0.000 1.092 124 V CB -0.333 31.571 31.823 0.136 0.000 0.817 124 V HN 0.943 nan 8.190 nan 0.000 0.458 125 A N 0.276 123.226 122.820 0.217 0.000 2.605 125 A HA 0.846 5.166 4.320 -0.000 0.000 0.294 125 A C -0.486 177.172 177.584 0.124 0.000 1.062 125 A CA 0.204 52.268 52.037 0.045 0.000 0.682 125 A CB 1.383 20.381 19.000 -0.002 0.000 1.278 125 A HN 1.166 nan 8.150 nan 0.000 0.410 126 S N -0.433 115.282 115.700 0.026 0.000 2.685 126 S HA 1.011 5.481 4.470 -0.000 0.000 0.282 126 S C -0.109 174.488 174.600 -0.005 0.000 1.159 126 S CA -0.281 57.977 58.200 0.097 0.000 0.833 126 S CB 1.562 64.897 63.200 0.225 0.000 1.151 126 S HN 2.593 nan 8.310 nan 0.000 0.485 127 G N -0.026 108.797 108.800 0.038 0.000 2.451 127 G HA2 0.629 4.589 3.960 -0.000 0.000 0.292 127 G HA3 0.629 4.589 3.960 -0.000 0.000 0.292 127 G C -2.071 172.885 174.900 0.093 0.000 1.427 127 G CA -0.939 44.191 45.100 0.051 0.000 0.792 127 G HN 1.007 nan 8.290 nan 0.000 0.498 128 R N -1.115 119.457 120.500 0.120 0.000 2.808 128 R HA 0.965 5.305 4.340 -0.000 0.000 0.272 128 R C -0.586 175.782 176.300 0.114 0.000 0.995 128 R CA -0.513 55.699 56.100 0.186 0.000 0.917 128 R CB 1.315 31.746 30.300 0.218 0.000 1.217 128 R HN 1.865 nan 8.270 nan 0.000 0.471 129 A N 0.894 123.770 122.820 0.094 0.000 2.594 129 A HA 0.666 4.985 4.320 -0.000 0.000 0.295 129 A C -1.911 175.518 177.584 -0.259 0.000 1.071 129 A CA -0.816 51.131 52.037 -0.150 0.000 0.685 129 A CB 1.698 20.508 19.000 -0.317 0.000 1.285 129 A HN 0.713 nan 8.150 nan 0.000 0.405 130 L N 1.335 122.333 121.223 -0.374 0.000 2.295 130 L HA 0.798 5.138 4.340 -0.000 0.000 0.285 130 L C -1.599 175.003 176.870 -0.446 0.000 1.035 130 L CA -0.172 54.514 54.840 -0.257 0.000 0.806 130 L CB 0.600 42.569 42.059 -0.150 0.000 1.214 130 L HN 0.599 nan 8.230 nan 0.000 0.426 131 Y N 4.422 124.787 120.300 0.109 0.000 2.468 131 Y HA 0.549 5.099 4.550 -0.000 0.000 0.342 131 Y C -0.534 175.480 175.900 0.190 0.000 1.021 131 Y CA -0.946 57.221 58.100 0.112 0.000 1.079 131 Y CB 1.788 40.290 38.460 0.071 0.000 1.226 131 Y HN 0.487 nan 8.280 nan 0.000 0.460 132 L N 4.003 125.409 121.223 0.305 0.000 2.281 132 L HA 0.269 4.608 4.340 -0.000 0.000 0.285 132 L C 0.415 177.348 176.870 0.105 0.000 1.074 132 L CA 0.043 55.011 54.840 0.212 0.000 0.817 132 L CB -0.001 42.158 42.059 0.167 0.000 1.168 132 L HN 0.656 nan 8.230 nan 0.000 0.434 133 I N 3.109 123.664 120.570 -0.026 0.000 2.060 133 I HA -0.128 4.042 4.170 -0.000 0.000 0.233 133 I C 1.488 177.659 176.117 0.089 0.000 1.054 133 I CA 1.126 62.427 61.300 0.001 0.000 1.318 133 I CB -1.226 36.693 38.000 -0.136 0.000 1.054 133 I HN 0.941 nan 8.210 nan 0.000 0.395 134 R N 0.000 120.483 120.500 -0.029 0.000 2.786 134 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 134 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 134 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535