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 3jr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLGIGHLLT KSPSLNAAKS DATA SEQUENCE ELDKAIGRNT NGVITKDEAE KLFNQDVDAA VRGILRNAKL KPVYDSLDAV DATA SEQUENCE RRAALINMVF QMGETGVAGF TNSLRMLQQK RWDEAAVNLA KSRWYNQTPN DATA SEQUENCE RAKRVITTFR TGTWDAYKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.847 176.300 -0.756 0.000 1.140 1 M CA 0.000 54.897 55.300 -0.671 0.000 0.988 1 M CB 0.000 32.011 32.600 -0.981 0.000 1.302 2 N N -0.578 117.663 118.700 -0.764 0.000 3.243 2 N HA 0.462 5.202 4.740 -0.000 0.000 0.280 2 N C -0.004 175.272 175.510 -0.390 0.000 1.545 2 N CA -0.804 51.984 53.050 -0.436 0.000 0.854 2 N CB 0.309 38.744 38.487 -0.088 0.000 1.612 2 N HN 0.662 nan 8.380 nan 0.000 0.577 3 I N -1.013 119.590 120.570 0.054 0.000 2.361 3 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 3 I C 1.642 177.832 176.117 0.120 0.000 1.133 3 I CA 1.284 62.691 61.300 0.180 0.000 1.413 3 I CB -0.377 37.792 38.000 0.281 0.000 1.073 3 I HN 0.399 nan 8.210 nan 0.000 0.424 4 F N 2.308 122.240 119.950 -0.029 0.000 2.234 4 F HA -0.136 4.391 4.527 0.000 0.000 0.299 4 F C 2.401 177.964 175.800 -0.395 0.000 1.087 4 F CA 1.513 59.350 58.000 -0.270 0.000 1.340 4 F CB -0.161 38.770 39.000 -0.115 0.000 1.031 4 F HN -0.040 nan 8.300 nan 0.000 0.500 5 E N 0.183 120.035 120.200 -0.580 0.000 2.112 5 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 5 E C 2.329 178.622 176.600 -0.512 0.000 0.979 5 E CA 1.024 57.053 56.400 -0.617 0.000 0.814 5 E CB -0.578 28.861 29.700 -0.435 0.000 0.762 5 E HN 0.525 nan 8.360 nan 0.000 0.460 6 M N 0.422 119.726 119.600 -0.494 0.000 2.084 6 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 6 M C 1.896 178.044 176.300 -0.254 0.000 1.072 6 M CA 1.433 56.454 55.300 -0.464 0.000 1.107 6 M CB -0.050 32.339 32.600 -0.351 0.000 1.299 6 M HN 0.061 nan 8.290 nan 0.000 0.413 7 L N 0.221 121.267 121.223 -0.295 0.000 2.131 7 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 7 L C 2.544 179.224 176.870 -0.317 0.000 1.092 7 L CA 1.674 56.357 54.840 -0.263 0.000 0.759 7 L CB -1.617 40.235 42.059 -0.346 0.000 0.903 7 L HN 0.515 nan 8.230 nan 0.000 0.435 8 R N 0.295 120.471 120.500 -0.540 0.000 2.096 8 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 8 R C 2.284 178.445 176.300 -0.233 0.000 1.139 8 R CA 1.793 57.607 56.100 -0.477 0.000 0.952 8 R CB -0.142 29.744 30.300 -0.690 0.000 0.854 8 R HN 0.316 nan 8.270 nan 0.000 0.436 9 I N 0.521 120.991 120.570 -0.165 0.000 2.233 9 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 9 I C 1.582 177.707 176.117 0.012 0.000 1.093 9 I CA 1.093 62.370 61.300 -0.038 0.000 1.380 9 I CB -0.407 37.640 38.000 0.079 0.000 1.067 9 I HN 0.116 nan 8.210 nan 0.000 0.413 10 D N 0.636 121.071 120.400 0.059 0.000 2.309 10 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 10 D C 1.662 178.006 176.300 0.072 0.000 0.968 10 D CA 1.082 55.135 54.000 0.089 0.000 0.882 10 D CB 0.165 41.059 40.800 0.158 0.000 0.918 10 D HN 0.584 nan 8.370 nan 0.000 0.503 11 E N -1.243 118.981 120.200 0.041 0.000 3.823 11 E HA 0.386 4.736 4.350 -0.000 0.000 0.225 11 E C 0.731 177.361 176.600 0.051 0.000 1.257 11 E CA 0.134 56.581 56.400 0.078 0.000 1.684 11 E CB 1.414 31.195 29.700 0.136 0.000 1.550 11 E HN 0.060 nan 8.360 nan 0.000 0.709 12 G N 1.734 110.537 108.800 0.006 0.000 2.521 12 G HA2 0.052 4.012 3.960 -0.000 0.000 0.589 12 G HA3 0.052 4.012 3.960 -0.000 0.000 0.589 12 G C -1.581 173.327 174.900 0.014 0.000 1.501 12 G CA -0.846 44.249 45.100 -0.008 0.000 0.887 12 G HN 0.103 nan 8.290 nan 0.000 0.654 13 L N 1.870 123.071 121.223 -0.036 0.000 2.268 13 L HA 0.694 5.033 4.340 -0.000 0.000 0.289 13 L C 0.791 177.659 176.870 -0.003 0.000 1.064 13 L CA -0.914 53.927 54.840 0.002 0.000 0.824 13 L CB 0.338 42.384 42.059 -0.022 0.000 1.202 13 L HN 0.586 nan 8.230 nan 0.000 0.433 14 R N 3.944 124.453 120.500 0.015 0.000 2.221 14 R HA 0.285 4.624 4.340 -0.000 0.000 0.327 14 R C 0.271 176.526 176.300 -0.075 0.000 1.033 14 R CA -0.088 55.936 56.100 -0.127 0.000 0.887 14 R CB 0.732 30.802 30.300 -0.384 0.000 1.057 14 R HN 0.765 nan 8.270 nan 0.000 0.455 15 L N 2.823 123.992 121.223 -0.091 0.000 2.395 15 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 15 L C 0.059 176.902 176.870 -0.045 0.000 1.130 15 L CA 0.873 55.687 54.840 -0.044 0.000 0.826 15 L CB -0.109 41.928 42.059 -0.038 0.000 0.941 15 L HN 0.455 nan 8.230 nan 0.000 0.451 16 K N 0.302 120.644 120.400 -0.098 0.000 2.376 16 K HA 0.419 4.739 4.320 -0.000 0.000 0.257 16 K C -0.481 176.111 176.600 -0.015 0.000 0.939 16 K CA -0.456 55.798 56.287 -0.056 0.000 0.809 16 K CB 2.241 34.702 32.500 -0.065 0.000 1.121 16 K HN -0.104 nan 8.250 nan 0.000 0.425 17 I N 4.804 125.424 120.570 0.083 0.000 3.015 17 I HA -0.197 3.972 4.170 -0.000 0.000 0.309 17 I C -0.496 175.808 176.117 0.311 0.000 1.229 17 I CA 0.739 62.154 61.300 0.192 0.000 1.430 17 I CB -0.347 37.708 38.000 0.090 0.000 1.347 17 I HN 0.546 nan 8.210 nan 0.000 0.544 18 Y N 4.808 125.133 120.300 0.042 0.000 2.346 18 Y HA 0.432 4.981 4.550 -0.000 0.000 0.332 18 Y C -0.293 175.627 175.900 0.034 0.000 0.985 18 Y CA -2.926 55.202 58.100 0.047 0.000 1.112 18 Y CB 0.340 38.818 38.460 0.030 0.000 1.170 18 Y HN 0.399 nan 8.280 nan 0.000 0.447 19 K N 5.068 125.553 120.400 0.143 0.000 2.294 19 K HA -0.014 4.305 4.320 -0.000 0.000 0.288 19 K C 0.333 176.833 176.600 -0.166 0.000 1.072 19 K CA 0.025 56.266 56.287 -0.076 0.000 0.960 19 K CB 0.136 32.611 32.500 -0.041 0.000 1.043 19 K HN 0.985 nan 8.250 nan 0.000 0.455 20 D N 3.302 123.535 120.400 -0.279 0.000 2.405 20 D HA -0.118 4.522 4.640 -0.000 0.000 0.232 20 D C 0.277 176.573 176.300 -0.007 0.000 1.240 20 D CA 0.589 54.552 54.000 -0.061 0.000 0.881 20 D CB 0.994 42.088 40.800 0.489 0.000 1.222 20 D HN 0.583 nan 8.370 nan 0.000 0.482 21 T N 1.804 116.372 114.554 0.024 0.000 2.643 21 T HA -0.238 4.112 4.350 -0.000 0.000 0.264 21 T C 1.685 176.381 174.700 -0.006 0.000 1.045 21 T CA 1.614 63.719 62.100 0.008 0.000 1.155 21 T CB -0.339 68.536 68.868 0.012 0.000 0.863 21 T HN 0.713 nan 8.240 nan 0.000 0.420 22 E N 2.254 122.449 120.200 -0.008 0.000 2.110 22 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 22 E C 0.863 177.441 176.600 -0.037 0.000 0.988 22 E CA 1.119 57.498 56.400 -0.034 0.000 0.804 22 E CB -0.230 29.425 29.700 -0.074 0.000 0.745 22 E HN 0.579 nan 8.360 nan 0.000 0.458 23 G N 0.449 109.234 108.800 -0.024 0.000 2.409 23 G HA2 0.177 4.137 3.960 -0.000 0.000 0.231 23 G HA3 0.177 4.137 3.960 -0.000 0.000 0.231 23 G C -1.365 173.525 174.900 -0.016 0.000 3.185 23 G CA -0.279 44.782 45.100 -0.065 0.000 0.941 23 G HN 0.398 nan 8.290 nan 0.000 0.556 24 Y N -0.085 119.997 120.300 -0.365 0.000 2.554 24 Y HA 0.573 5.123 4.550 -0.000 0.000 0.338 24 Y C -2.382 173.294 175.900 -0.375 0.000 1.247 24 Y CA -2.764 55.128 58.100 -0.347 0.000 1.255 24 Y CB 0.234 38.589 38.460 -0.176 0.000 1.346 24 Y HN 0.391 nan 8.280 nan 0.000 0.481 25 Y N 3.703 123.772 120.300 -0.386 0.000 2.353 25 Y HA 0.663 5.213 4.550 -0.000 0.000 0.340 25 Y C 0.558 176.115 175.900 -0.571 0.000 0.972 25 Y CA -0.178 57.672 58.100 -0.417 0.000 1.157 25 Y CB 1.749 40.111 38.460 -0.162 0.000 1.157 25 Y HN 0.734 nan 8.280 nan 0.000 0.495 26 T N 2.510 116.764 114.554 -0.500 0.000 2.940 26 T HA 0.860 5.209 4.350 -0.000 0.000 0.288 26 T C -0.720 174.035 174.700 0.093 0.000 1.045 26 T CA -0.895 61.011 62.100 -0.325 0.000 1.018 26 T CB 2.457 71.038 68.868 -0.477 0.000 1.151 26 T HN 0.653 nan 8.240 nan 0.000 0.529 27 I N -1.516 119.196 120.570 0.236 0.000 2.809 27 I HA 0.467 4.637 4.170 -0.000 0.000 0.301 27 I C 0.553 176.845 176.117 0.292 0.000 1.660 27 I CA 0.292 61.779 61.300 0.312 0.000 0.950 27 I CB 1.010 39.138 38.000 0.214 0.000 1.388 27 I HN 1.133 nan 8.210 nan 0.000 0.569 28 G N 4.318 113.250 108.800 0.218 0.000 2.611 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.301 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.301 28 G C 0.028 175.076 174.900 0.248 0.000 1.233 28 G CA 0.455 45.676 45.100 0.202 0.000 0.993 28 G HN 0.830 nan 8.290 nan 0.000 0.553 29 I N 2.688 123.441 120.570 0.304 0.000 2.234 29 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 29 I C 1.583 177.965 176.117 0.443 0.000 1.131 29 I CA 0.656 62.151 61.300 0.325 0.000 1.335 29 I CB -0.258 37.886 38.000 0.240 0.000 1.511 29 I HN 1.646 nan 8.210 nan 0.000 0.588 30 G N 2.987 112.008 108.800 0.369 0.000 2.187 30 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.261 30 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.261 30 G C 0.318 175.404 174.900 0.311 0.000 1.000 30 G CA 0.264 45.563 45.100 0.331 0.000 0.718 30 G HN 0.788 nan 8.290 nan 0.000 0.519 31 H N 1.009 120.223 119.070 0.240 0.000 3.232 31 H HA 0.493 5.049 4.556 -0.000 0.000 0.254 31 H C 1.336 176.738 175.328 0.125 0.000 1.213 31 H CA -0.498 55.662 56.048 0.186 0.000 1.503 31 H CB -0.360 29.514 29.762 0.188 0.000 1.563 31 H HN 0.417 nan 8.280 nan 0.000 0.490 32 L N 3.698 124.817 121.223 -0.173 0.000 2.472 32 L HA 0.200 4.540 4.340 -0.000 0.000 0.260 32 L C -0.487 176.217 176.870 -0.276 0.000 1.209 32 L CA -0.829 53.921 54.840 -0.149 0.000 0.817 32 L CB 0.209 42.347 42.059 0.131 0.000 1.106 32 L HN 0.401 nan 8.230 nan 0.000 0.479 33 L N 0.745 121.913 121.223 -0.092 0.000 2.385 33 L HA 0.715 5.054 4.340 -0.000 0.000 0.273 33 L C 0.564 177.470 176.870 0.060 0.000 0.990 33 L CA 0.231 55.057 54.840 -0.023 0.000 0.821 33 L CB 1.492 43.569 42.059 0.030 0.000 1.279 33 L HN 0.868 nan 8.230 nan 0.000 0.412 34 G N 2.025 110.851 108.800 0.043 0.000 2.551 34 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.186 34 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.186 34 G C 0.158 175.089 174.900 0.051 0.000 1.002 34 G CA -0.713 44.428 45.100 0.069 0.000 0.723 34 G HN 0.370 nan 8.290 nan 0.000 0.481 35 I N 2.448 123.035 120.570 0.027 0.000 2.845 35 I HA 0.412 4.581 4.170 -0.000 0.000 0.290 35 I C 0.978 177.119 176.117 0.039 0.000 1.202 35 I CA 1.573 62.887 61.300 0.024 0.000 1.406 35 I CB -0.585 37.414 38.000 -0.002 0.000 1.383 35 I HN 0.514 nan 8.210 nan 0.000 0.549 36 G N 5.067 113.902 108.800 0.057 0.000 2.716 36 G HA2 0.262 4.221 3.960 -0.000 0.000 0.299 36 G HA3 0.262 4.221 3.960 -0.000 0.000 0.299 36 G C -0.014 174.975 174.900 0.148 0.000 1.450 36 G CA -0.608 44.540 45.100 0.080 0.000 0.968 36 G HN 0.816 nan 8.290 nan 0.000 0.566 37 H N 1.806 120.881 119.070 0.007 0.000 2.684 37 H HA -0.189 4.367 4.556 -0.000 0.000 0.309 37 H C 1.270 176.600 175.328 0.003 0.000 1.102 37 H CA 1.613 57.664 56.048 0.005 0.000 1.147 37 H CB -0.971 28.795 29.762 0.006 0.000 1.391 37 H HN 1.273 nan 8.280 nan 0.000 0.398 38 L N -2.487 118.773 121.223 0.061 0.000 4.496 38 L HA -0.294 4.046 4.340 -0.000 0.000 0.419 38 L C -0.074 176.849 176.870 0.088 0.000 1.139 38 L CA 1.016 55.886 54.840 0.049 0.000 0.975 38 L CB -1.370 40.692 42.059 0.006 0.000 2.099 38 L HN 0.191 nan 8.230 nan 0.000 0.818 39 L N -0.837 120.452 121.223 0.109 0.000 2.333 39 L HA 0.347 4.687 4.340 -0.000 0.000 0.280 39 L C 1.253 178.157 176.870 0.056 0.000 1.004 39 L CA -0.351 54.535 54.840 0.077 0.000 0.820 39 L CB 1.770 43.873 42.059 0.073 0.000 1.247 39 L HN -0.097 nan 8.230 nan 0.000 0.416 40 T N -0.233 114.345 114.554 0.041 0.000 3.044 40 T HA 0.043 4.393 4.350 -0.000 0.000 0.255 40 T C 0.653 175.391 174.700 0.064 0.000 1.073 40 T CA 0.401 62.528 62.100 0.044 0.000 1.125 40 T CB -0.009 68.874 68.868 0.025 0.000 0.908 40 T HN 0.190 nan 8.240 nan 0.000 0.480 41 K N 2.371 122.804 120.400 0.055 0.000 2.276 41 K HA 0.274 4.594 4.320 -0.000 0.000 0.283 41 K C 1.200 177.864 176.600 0.105 0.000 1.044 41 K CA -0.264 56.064 56.287 0.069 0.000 0.944 41 K CB 0.873 33.396 32.500 0.037 0.000 1.012 41 K HN 0.105 nan 8.250 nan 0.000 0.472 42 S N 3.528 119.348 115.700 0.200 0.000 2.453 42 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 42 S C -1.413 173.276 174.600 0.147 0.000 1.005 42 S CA 0.343 58.659 58.200 0.193 0.000 0.949 42 S CB -0.653 62.699 63.200 0.253 0.000 0.774 42 S HN 0.762 nan 8.310 nan 0.000 0.510 43 P HA -0.114 nan 4.420 nan 0.000 0.028 43 P C -0.083 177.296 177.300 0.132 0.000 0.738 43 P CA 1.280 64.451 63.100 0.118 0.000 1.010 43 P CB -2.096 29.640 31.700 0.061 0.000 1.861 44 S N -2.792 113.053 115.700 0.242 0.000 2.580 44 S HA 0.104 4.574 4.470 -0.000 0.000 0.278 44 S C 0.118 174.573 174.600 -0.241 0.000 0.876 44 S CA -0.569 57.713 58.200 0.137 0.000 1.160 44 S CB -0.653 62.586 63.200 0.065 0.000 1.453 44 S HN -0.111 nan 8.310 nan 0.000 0.447 45 L N 1.223 122.309 121.223 -0.228 0.000 2.341 45 L HA 0.114 4.454 4.340 -0.000 0.000 0.214 45 L C 2.034 178.731 176.870 -0.289 0.000 1.115 45 L CA 0.606 55.188 54.840 -0.431 0.000 0.820 45 L CB -0.643 41.323 42.059 -0.155 0.000 0.944 45 L HN 0.631 nan 8.230 nan 0.000 0.452 46 N N 0.092 118.702 118.700 -0.150 0.000 2.336 46 N HA -0.022 4.718 4.740 -0.000 0.000 0.177 46 N C 1.818 177.273 175.510 -0.091 0.000 1.018 46 N CA 1.190 54.183 53.050 -0.096 0.000 0.878 46 N CB 0.177 38.635 38.487 -0.049 0.000 0.997 46 N HN 0.204 nan 8.380 nan 0.000 0.433 47 A N 1.117 123.884 122.820 -0.089 0.000 2.016 47 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 47 A C 2.332 179.852 177.584 -0.108 0.000 1.162 47 A CA 1.238 53.237 52.037 -0.064 0.000 0.662 47 A CB -0.427 18.555 19.000 -0.029 0.000 0.812 47 A HN 0.257 nan 8.150 nan 0.000 0.450 48 A N 0.769 123.454 122.820 -0.224 0.000 1.892 48 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 48 A C 2.058 179.534 177.584 -0.180 0.000 1.188 48 A CA 2.023 53.865 52.037 -0.324 0.000 0.631 48 A CB -0.467 18.058 19.000 -0.791 0.000 0.822 48 A HN 0.562 nan 8.150 nan 0.000 0.447 49 K N -0.572 119.736 120.400 -0.153 0.000 2.296 49 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 49 K C 2.249 178.820 176.600 -0.048 0.000 1.048 49 K CA 0.948 57.185 56.287 -0.083 0.000 0.966 49 K CB -0.087 32.369 32.500 -0.074 0.000 0.754 49 K HN 0.417 nan 8.250 nan 0.000 0.466 50 S N 1.375 117.046 115.700 -0.048 0.000 2.362 50 S HA -0.146 4.323 4.470 -0.000 0.000 0.221 50 S C 2.016 176.610 174.600 -0.011 0.000 1.032 50 S CA 0.900 59.085 58.200 -0.026 0.000 0.973 50 S CB -0.033 63.152 63.200 -0.025 0.000 0.849 50 S HN 0.278 nan 8.310 nan 0.000 0.465 51 E N 0.402 120.596 120.200 -0.010 0.000 2.058 51 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 51 E C 2.153 178.769 176.600 0.027 0.000 0.997 51 E CA 1.533 57.942 56.400 0.014 0.000 0.801 51 E CB -0.324 29.387 29.700 0.018 0.000 0.746 51 E HN 0.474 nan 8.360 nan 0.000 0.450 52 L N 1.731 122.964 121.223 0.018 0.000 2.017 52 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 52 L C 1.732 178.613 176.870 0.018 0.000 1.073 52 L CA 2.200 57.060 54.840 0.033 0.000 0.745 52 L CB -0.820 41.251 42.059 0.021 0.000 0.894 52 L HN 0.011 nan 8.230 nan 0.000 0.432 53 D N -0.144 120.258 120.400 0.003 0.000 2.103 53 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 53 D C 2.199 178.501 176.300 0.003 0.000 0.997 53 D CA 1.680 55.680 54.000 -0.001 0.000 0.833 53 D CB -0.065 40.730 40.800 -0.007 0.000 0.961 53 D HN 0.334 nan 8.370 nan 0.000 0.447 54 K N 0.319 120.723 120.400 0.006 0.000 2.015 54 K HA -0.212 4.108 4.320 -0.000 0.000 0.216 54 K C 2.125 178.731 176.600 0.010 0.000 1.052 54 K CA 1.456 57.748 56.287 0.008 0.000 0.937 54 K CB -0.328 32.180 32.500 0.012 0.000 0.719 54 K HN 0.088 nan 8.250 nan 0.000 0.446 55 A N 1.778 124.609 122.820 0.019 0.000 1.882 55 A HA -0.271 4.048 4.320 -0.000 0.000 0.220 55 A C 2.100 179.682 177.584 -0.003 0.000 1.253 55 A CA 2.170 54.216 52.037 0.015 0.000 0.664 55 A CB -0.833 18.182 19.000 0.025 0.000 0.838 55 A HN 0.203 nan 8.150 nan 0.000 0.460 56 I N -1.492 119.076 120.570 -0.004 0.000 2.133 56 I HA 0.006 4.176 4.170 -0.000 0.000 0.238 56 I C 1.760 177.870 176.117 -0.012 0.000 1.074 56 I CA 1.878 63.170 61.300 -0.012 0.000 1.342 56 I CB -2.052 35.942 38.000 -0.010 0.000 1.053 56 I HN 0.800 nan 8.210 nan 0.000 0.404 57 G N 2.032 110.827 108.800 -0.007 0.000 2.683 57 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.234 57 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.234 57 G C 0.013 174.908 174.900 -0.008 0.000 1.135 57 G CA -0.013 45.083 45.100 -0.007 0.000 0.975 57 G HN 0.377 nan 8.290 nan 0.000 0.511 58 R N -0.827 119.668 120.500 -0.007 0.000 2.832 58 R HA 0.253 4.593 4.340 -0.000 0.000 0.283 58 R C -1.228 175.067 176.300 -0.008 0.000 0.998 58 R CA -0.824 55.271 56.100 -0.008 0.000 0.843 58 R CB 0.013 30.308 30.300 -0.009 0.000 1.332 58 R HN 0.155 nan 8.270 nan 0.000 0.490 59 N N 1.414 120.109 118.700 -0.008 0.000 2.758 59 N HA 0.020 4.760 4.740 -0.000 0.000 0.293 59 N C -0.749 174.755 175.510 -0.010 0.000 1.273 59 N CA 0.226 53.270 53.050 -0.009 0.000 1.022 59 N CB 0.020 38.502 38.487 -0.009 0.000 1.334 59 N HN 0.548 nan 8.380 nan 0.000 0.519 60 T N -1.350 113.199 114.554 -0.009 0.000 2.928 60 T HA -0.008 4.342 4.350 -0.000 0.000 0.305 60 T C 1.035 175.727 174.700 -0.012 0.000 1.035 60 T CA -0.278 61.817 62.100 -0.009 0.000 1.145 60 T CB 0.842 69.707 68.868 -0.006 0.000 0.963 60 T HN 0.083 nan 8.240 nan 0.000 0.545 61 N N 2.035 120.727 118.700 -0.013 0.000 2.383 61 N HA 0.182 4.922 4.740 -0.000 0.000 0.192 61 N C 1.186 176.683 175.510 -0.021 0.000 1.141 61 N CA 0.632 53.671 53.050 -0.018 0.000 0.851 61 N CB -0.278 38.201 38.487 -0.014 0.000 0.976 61 N HN 1.114 nan 8.380 nan 0.000 0.465 62 G N -1.191 107.600 108.800 -0.015 0.000 2.215 62 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.187 62 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.187 62 G C -1.051 173.851 174.900 0.003 0.000 1.039 62 G CA -0.109 44.985 45.100 -0.011 0.000 0.771 62 G HN 0.136 nan 8.290 nan 0.000 0.507 63 V N 1.991 121.905 119.914 -0.000 0.000 2.623 63 V HA 0.750 4.870 4.120 -0.000 0.000 0.304 63 V C 0.472 176.566 176.094 0.001 0.000 1.054 63 V CA -0.475 61.825 62.300 -0.001 0.000 0.882 63 V CB 1.749 33.567 31.823 -0.008 0.000 1.002 63 V HN 0.646 nan 8.190 nan 0.000 0.424 64 I N 1.839 122.413 120.570 0.005 0.000 3.786 64 I HA 0.930 5.100 4.170 -0.000 0.000 0.267 64 I C 0.158 176.275 176.117 0.001 0.000 1.209 64 I CA -0.686 60.616 61.300 0.004 0.000 1.157 64 I CB 2.380 40.388 38.000 0.012 0.000 1.399 64 I HN 0.594 nan 8.210 nan 0.000 0.502 65 T N -2.165 112.389 114.554 0.001 0.000 2.910 65 T HA 0.331 4.681 4.350 -0.000 0.000 0.287 65 T C 0.554 175.263 174.700 0.015 0.000 1.050 65 T CA -0.760 61.341 62.100 0.002 0.000 1.011 65 T CB 2.051 70.915 68.868 -0.007 0.000 1.195 65 T HN 0.790 nan 8.240 nan 0.000 0.540 66 K N 0.149 120.567 120.400 0.030 0.000 2.026 66 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 66 K C 1.193 177.811 176.600 0.029 0.000 1.048 66 K CA 1.879 58.216 56.287 0.083 0.000 0.929 66 K CB -0.429 32.133 32.500 0.103 0.000 0.713 66 K HN 0.522 nan 8.250 nan 0.000 0.439 67 D N 0.951 121.337 120.400 -0.023 0.000 2.123 67 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 67 D C 1.804 178.026 176.300 -0.129 0.000 0.992 67 D CA 1.198 55.137 54.000 -0.102 0.000 0.833 67 D CB -0.120 40.638 40.800 -0.069 0.000 0.954 67 D HN 0.363 nan 8.370 nan 0.000 0.455 68 E N 0.187 120.346 120.200 -0.069 0.000 2.038 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 68 E C 2.032 178.591 176.600 -0.068 0.000 1.000 68 E CA 1.268 57.633 56.400 -0.060 0.000 0.803 68 E CB -0.110 29.573 29.700 -0.028 0.000 0.750 68 E HN 0.222 nan 8.360 nan 0.000 0.448 69 A N 0.713 123.515 122.820 -0.030 0.000 2.076 69 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 69 A C 1.972 179.509 177.584 -0.079 0.000 1.160 69 A CA 1.674 53.723 52.037 0.020 0.000 0.653 69 A CB -0.431 18.642 19.000 0.122 0.000 0.801 69 A HN 0.319 nan 8.150 nan 0.000 0.455 70 E N -0.024 119.970 120.200 -0.343 0.000 2.076 70 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 70 E C 0.737 177.138 176.600 -0.332 0.000 0.979 70 E CA 0.734 56.676 56.400 -0.764 0.000 0.807 70 E CB 0.023 28.986 29.700 -1.229 0.000 0.761 70 E HN 0.267 nan 8.360 nan 0.000 0.454 71 K N 0.566 120.837 120.400 -0.216 0.000 2.699 71 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 71 K C 1.125 177.668 176.600 -0.095 0.000 1.008 71 K CA 0.427 56.638 56.287 -0.128 0.000 1.100 71 K CB -0.006 32.433 32.500 -0.103 0.000 0.878 71 K HN 0.325 nan 8.250 nan 0.000 0.496 72 L N -2.028 119.151 121.223 -0.073 0.000 2.806 72 L HA 0.147 4.487 4.340 -0.000 0.000 0.242 72 L C 1.573 178.468 176.870 0.042 0.000 1.068 72 L CA -0.075 54.698 54.840 -0.111 0.000 0.923 72 L CB -0.099 41.811 42.059 -0.249 0.000 1.364 72 L HN -0.035 nan 8.230 nan 0.000 0.511 73 F N 2.196 122.136 119.950 -0.017 0.000 2.039 73 F HA -0.143 4.384 4.527 0.000 0.000 0.294 73 F C 2.331 178.199 175.800 0.113 0.000 1.130 73 F CA 1.748 59.827 58.000 0.130 0.000 1.189 73 F CB -0.308 38.804 39.000 0.186 0.000 0.983 73 F HN 0.068 nan 8.300 nan 0.000 0.471 74 N N 0.484 119.251 118.700 0.111 0.000 2.184 74 N HA -0.277 4.462 4.740 -0.000 0.000 0.190 74 N C 1.840 177.329 175.510 -0.034 0.000 1.011 74 N CA 1.610 54.657 53.050 -0.005 0.000 0.867 74 N CB -0.672 37.826 38.487 0.019 0.000 0.993 74 N HN 0.551 nan 8.380 nan 0.000 0.433 75 Q N 0.301 120.092 119.800 -0.015 0.000 2.172 75 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 75 Q C 0.695 176.701 176.000 0.010 0.000 0.964 75 Q CA 1.106 56.904 55.803 -0.008 0.000 0.855 75 Q CB 0.231 28.955 28.738 -0.023 0.000 0.918 75 Q HN 0.240 nan 8.270 nan 0.000 0.444 76 D N -0.951 119.464 120.400 0.026 0.000 2.249 76 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 76 D C 1.776 178.098 176.300 0.036 0.000 0.962 76 D CA 0.450 54.490 54.000 0.067 0.000 0.860 76 D CB 0.242 41.160 40.800 0.198 0.000 0.955 76 D HN 0.085 nan 8.370 nan 0.000 0.505 77 V N 1.426 121.292 119.914 -0.081 0.000 2.295 77 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 77 V C 1.792 177.882 176.094 -0.005 0.000 1.049 77 V CA 1.696 63.943 62.300 -0.089 0.000 1.024 77 V CB -0.370 31.311 31.823 -0.236 0.000 0.648 77 V HN 0.045 nan 8.190 nan 0.000 0.447 78 D N 0.510 120.901 120.400 -0.015 0.000 2.117 78 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 78 D C 2.246 178.534 176.300 -0.019 0.000 0.982 78 D CA 1.567 55.563 54.000 -0.006 0.000 0.828 78 D CB -0.496 40.303 40.800 -0.001 0.000 0.967 78 D HN 0.401 nan 8.370 nan 0.000 0.464 79 A N 1.049 123.860 122.820 -0.015 0.000 1.917 79 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 79 A C 2.299 179.853 177.584 -0.050 0.000 1.182 79 A CA 2.582 54.604 52.037 -0.026 0.000 0.633 79 A CB -0.829 18.162 19.000 -0.015 0.000 0.819 79 A HN 0.259 nan 8.150 nan 0.000 0.448 80 A N -0.761 122.032 122.820 -0.046 0.000 1.873 80 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 80 A C 2.185 179.713 177.584 -0.094 0.000 1.186 80 A CA 1.634 53.635 52.037 -0.061 0.000 0.616 80 A CB -1.047 17.961 19.000 0.013 0.000 0.823 80 A HN 0.463 nan 8.150 nan 0.000 0.442 81 V N 0.107 119.957 119.914 -0.107 0.000 2.439 81 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 81 V C 2.615 178.585 176.094 -0.206 0.000 1.074 81 V CA 2.411 64.568 62.300 -0.237 0.000 1.076 81 V CB -0.836 30.887 31.823 -0.168 0.000 0.664 81 V HN 0.605 nan 8.190 nan 0.000 0.461 82 R N -0.202 120.228 120.500 -0.116 0.000 2.148 82 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 82 R C 2.238 178.486 176.300 -0.087 0.000 1.103 82 R CA 1.250 57.298 56.100 -0.087 0.000 0.983 82 R CB -0.388 29.879 30.300 -0.055 0.000 0.874 82 R HN 0.585 nan 8.270 nan 0.000 0.451 83 G N -0.117 108.626 108.800 -0.094 0.000 2.539 83 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.215 83 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.215 83 G C 1.344 176.194 174.900 -0.084 0.000 1.141 83 G CA -0.041 45.012 45.100 -0.078 0.000 0.806 83 G HN 0.180 nan 8.290 nan 0.000 0.533 84 I N 0.480 120.974 120.570 -0.126 0.000 2.353 84 I HA -0.012 4.158 4.170 -0.000 0.000 0.248 84 I C 2.417 178.468 176.117 -0.111 0.000 1.119 84 I CA 0.570 61.793 61.300 -0.129 0.000 1.417 84 I CB 0.003 37.860 38.000 -0.239 0.000 1.078 84 I HN 0.107 nan 8.210 nan 0.000 0.421 85 L N 0.049 121.188 121.223 -0.139 0.000 2.275 85 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 85 L C 2.424 179.268 176.870 -0.043 0.000 1.119 85 L CA 1.008 55.797 54.840 -0.085 0.000 0.790 85 L CB -0.484 41.522 42.059 -0.088 0.000 0.919 85 L HN 0.216 nan 8.230 nan 0.000 0.443 86 R N -0.518 119.954 120.500 -0.047 0.000 2.254 86 R HA 0.040 4.380 4.340 -0.000 0.000 0.195 86 R C 0.730 177.016 176.300 -0.022 0.000 0.957 86 R CA -0.092 55.990 56.100 -0.030 0.000 1.024 86 R CB 0.237 30.516 30.300 -0.034 0.000 0.952 86 R HN 0.188 nan 8.270 nan 0.000 0.484 87 N N 0.619 119.304 118.700 -0.025 0.000 2.420 87 N HA 0.069 4.809 4.740 -0.000 0.000 0.249 87 N C 0.329 175.840 175.510 0.001 0.000 1.033 87 N CA 0.055 53.097 53.050 -0.012 0.000 0.944 87 N CB 1.709 40.188 38.487 -0.014 0.000 1.113 87 N HN 0.075 nan 8.380 nan 0.000 0.502 88 A N 4.494 127.316 122.820 0.004 0.000 1.972 88 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 88 A C 2.115 179.710 177.584 0.018 0.000 1.169 88 A CA 1.363 53.406 52.037 0.010 0.000 0.635 88 A CB -0.171 18.833 19.000 0.006 0.000 0.810 88 A HN 0.760 nan 8.150 nan 0.000 0.446 89 K N -0.353 120.057 120.400 0.018 0.000 2.001 89 K HA -0.007 4.313 4.320 -0.000 0.000 0.208 89 K C 1.855 178.478 176.600 0.040 0.000 1.048 89 K CA 1.370 57.672 56.287 0.025 0.000 0.932 89 K CB -0.290 32.224 32.500 0.024 0.000 0.715 89 K HN 0.462 nan 8.250 nan 0.000 0.437 90 L N 0.822 122.071 121.223 0.044 0.000 2.044 90 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 90 L C 2.599 179.530 176.870 0.102 0.000 1.075 90 L CA 1.164 56.047 54.840 0.071 0.000 0.747 90 L CB -0.570 41.526 42.059 0.061 0.000 0.903 90 L HN 0.213 nan 8.230 nan 0.000 0.435 91 K N 0.749 121.192 120.400 0.072 0.000 2.049 91 K HA -0.225 4.095 4.320 -0.000 0.000 0.219 91 K C -0.441 176.239 176.600 0.134 0.000 1.056 91 K CA 2.510 58.855 56.287 0.097 0.000 0.946 91 K CB -1.105 31.424 32.500 0.048 0.000 0.723 91 K HN 0.186 nan 8.250 nan 0.000 0.453 92 P HA -0.166 nan 4.420 nan 0.000 0.216 92 P C 1.486 178.836 177.300 0.083 0.000 1.150 92 P CA 1.449 64.593 63.100 0.073 0.000 0.843 92 P CB -0.061 31.665 31.700 0.044 0.000 0.787 93 V N -0.586 119.385 119.914 0.095 0.000 2.244 93 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 93 V C 2.712 178.886 176.094 0.134 0.000 1.042 93 V CA 1.813 64.168 62.300 0.092 0.000 1.006 93 V CB -1.834 30.042 31.823 0.088 0.000 0.641 93 V HN -0.039 nan 8.190 nan 0.000 0.446 94 Y N 1.428 121.763 120.300 0.059 0.000 2.193 94 Y HA -0.290 4.259 4.550 -0.000 0.000 0.285 94 Y C 2.391 178.328 175.900 0.062 0.000 1.166 94 Y CA 2.031 60.173 58.100 0.070 0.000 1.181 94 Y CB -0.300 38.196 38.460 0.060 0.000 0.976 94 Y HN 0.328 nan 8.280 nan 0.000 0.520 95 D N -0.532 119.993 120.400 0.208 0.000 2.104 95 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 95 D C 2.444 178.738 176.300 -0.010 0.000 0.994 95 D CA 2.011 56.078 54.000 0.112 0.000 0.830 95 D CB -0.573 40.296 40.800 0.115 0.000 0.959 95 D HN 0.518 nan 8.370 nan 0.000 0.452 96 S N 0.094 115.802 115.700 0.013 0.000 2.423 96 S HA -0.067 4.402 4.470 -0.000 0.000 0.231 96 S C 1.259 175.868 174.600 0.015 0.000 1.014 96 S CA 0.091 58.300 58.200 0.015 0.000 0.965 96 S CB -0.462 62.756 63.200 0.031 0.000 0.785 96 S HN 0.144 nan 8.310 nan 0.000 0.495 97 L N 3.232 124.438 121.223 -0.028 0.000 2.453 97 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 97 L C 0.252 177.062 176.870 -0.100 0.000 1.182 97 L CA -0.432 54.404 54.840 -0.007 0.000 0.858 97 L CB 0.141 42.200 42.059 -0.001 0.000 1.120 97 L HN 0.429 nan 8.230 nan 0.000 0.474 98 D N 1.976 122.346 120.400 -0.050 0.000 2.362 98 D HA 0.235 4.875 4.640 -0.000 0.000 0.242 98 D C 1.085 177.300 176.300 -0.140 0.000 1.132 98 D CA 0.088 54.037 54.000 -0.086 0.000 0.907 98 D CB 1.125 41.882 40.800 -0.072 0.000 1.195 98 D HN 0.574 nan 8.370 nan 0.000 0.429 99 A N 1.949 124.701 122.820 -0.114 0.000 1.900 99 A HA -0.315 4.004 4.320 -0.000 0.000 0.225 99 A C 2.244 179.741 177.584 -0.144 0.000 1.414 99 A CA 2.865 54.847 52.037 -0.092 0.000 0.702 99 A CB -1.509 17.478 19.000 -0.020 0.000 0.845 99 A HN 0.564 nan 8.150 nan 0.000 0.478 100 V N -0.621 119.150 119.914 -0.239 0.000 2.282 100 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 100 V C 2.610 178.437 176.094 -0.445 0.000 1.057 100 V CA 2.601 64.599 62.300 -0.503 0.000 1.032 100 V CB -0.859 30.561 31.823 -0.671 0.000 0.645 100 V HN 0.567 nan 8.190 nan 0.000 0.447 101 R N -0.673 119.640 120.500 -0.313 0.000 2.189 101 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 101 R C 2.527 178.775 176.300 -0.085 0.000 1.092 101 R CA 0.785 56.777 56.100 -0.181 0.000 0.989 101 R CB -0.213 30.039 30.300 -0.081 0.000 0.876 101 R HN 0.448 nan 8.270 nan 0.000 0.457 102 R N 0.008 120.424 120.500 -0.141 0.000 2.062 102 R HA -0.012 4.327 4.340 -0.000 0.000 0.231 102 R C 2.249 178.555 176.300 0.011 0.000 1.136 102 R CA 1.460 57.489 56.100 -0.118 0.000 0.948 102 R CB -0.759 29.389 30.300 -0.254 0.000 0.845 102 R HN 0.213 nan 8.270 nan 0.000 0.430 103 A N 1.703 124.496 122.820 -0.045 0.000 1.903 103 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 103 A C 2.460 179.987 177.584 -0.096 0.000 1.191 103 A CA 2.313 54.343 52.037 -0.011 0.000 0.638 103 A CB -0.813 18.199 19.000 0.020 0.000 0.823 103 A HN 0.416 nan 8.150 nan 0.000 0.451 104 A N -0.832 121.808 122.820 -0.300 0.000 1.927 104 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 104 A C 2.185 179.520 177.584 -0.416 0.000 1.185 104 A CA 1.999 53.686 52.037 -0.583 0.000 0.639 104 A CB -0.670 17.558 19.000 -1.286 0.000 0.820 104 A HN 0.645 nan 8.150 nan 0.000 0.451 105 L N -0.010 121.150 121.223 -0.104 0.000 1.973 105 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 105 L C 2.289 179.251 176.870 0.152 0.000 1.073 105 L CA 1.697 56.660 54.840 0.207 0.000 0.746 105 L CB -0.415 41.849 42.059 0.342 0.000 0.891 105 L HN 0.405 nan 8.230 nan 0.000 0.433 106 I N 0.311 120.989 120.570 0.180 0.000 2.229 106 I HA -0.403 3.767 4.170 -0.000 0.000 0.250 106 I C 2.326 178.564 176.117 0.202 0.000 1.096 106 I CA 1.698 63.118 61.300 0.200 0.000 1.358 106 I CB -1.379 36.724 38.000 0.172 0.000 1.047 106 I HN 0.541 nan 8.210 nan 0.000 0.422 107 N N 1.056 119.819 118.700 0.104 0.000 2.166 107 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 107 N C 1.861 177.477 175.510 0.177 0.000 1.019 107 N CA 1.361 54.480 53.050 0.115 0.000 0.856 107 N CB -0.024 38.502 38.487 0.066 0.000 0.993 107 N HN 0.367 nan 8.380 nan 0.000 0.426 108 M N -0.475 119.187 119.600 0.103 0.000 2.349 108 M HA -0.043 4.437 4.480 -0.000 0.000 0.266 108 M C 2.066 178.397 176.300 0.052 0.000 1.076 108 M CA 0.452 55.755 55.300 0.005 0.000 1.126 108 M CB 0.136 32.608 32.600 -0.214 0.000 1.392 108 M HN -0.086 nan 8.290 nan 0.000 0.440 109 V N 0.048 120.035 119.914 0.122 0.000 2.307 109 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 109 V C 2.073 178.272 176.094 0.175 0.000 1.045 109 V CA 1.901 64.275 62.300 0.124 0.000 1.024 109 V CB -0.628 31.277 31.823 0.137 0.000 0.651 109 V HN 0.267 nan 8.190 nan 0.000 0.449 110 F N 0.089 120.079 119.950 0.066 0.000 2.161 110 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 110 F C 2.571 178.433 175.800 0.104 0.000 1.089 110 F CA 2.079 60.139 58.000 0.100 0.000 1.282 110 F CB -0.269 38.830 39.000 0.165 0.000 1.010 110 F HN 0.159 nan 8.300 nan 0.000 0.485 111 Q N -0.301 119.673 119.800 0.290 0.000 2.269 111 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 111 Q C 1.619 177.699 176.000 0.133 0.000 0.946 111 Q CA 1.343 57.276 55.803 0.216 0.000 0.877 111 Q CB 0.185 29.076 28.738 0.254 0.000 0.963 111 Q HN 0.540 nan 8.270 nan 0.000 0.472 112 M N -3.473 116.173 119.600 0.078 0.000 2.241 112 M HA 0.377 4.857 4.480 -0.000 0.000 0.374 112 M C 0.285 176.599 176.300 0.025 0.000 0.922 112 M CA 0.365 55.693 55.300 0.046 0.000 1.031 112 M CB 1.472 34.088 32.600 0.027 0.000 1.864 112 M HN 0.030 nan 8.290 nan 0.000 0.636 113 G N 2.122 110.932 108.800 0.016 0.000 2.757 113 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 113 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 113 G C -0.112 174.792 174.900 0.006 0.000 1.452 113 G CA 0.081 45.177 45.100 -0.006 0.000 0.922 113 G HN 0.616 nan 8.290 nan 0.000 0.588 114 E N 0.005 120.203 120.200 -0.003 0.000 2.219 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 114 E C 2.595 179.207 176.600 0.020 0.000 0.998 114 E CA 1.867 58.271 56.400 0.008 0.000 0.818 114 E CB -0.095 29.601 29.700 -0.007 0.000 0.741 114 E HN 0.593 nan 8.360 nan 0.000 0.477 115 T N -0.194 114.368 114.554 0.014 0.000 2.770 115 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 115 T C 1.941 176.665 174.700 0.040 0.000 1.039 115 T CA 1.044 63.154 62.100 0.018 0.000 1.142 115 T CB -0.554 68.316 68.868 0.003 0.000 0.868 115 T HN 0.388 nan 8.240 nan 0.000 0.435 116 G N 1.407 110.236 108.800 0.049 0.000 2.476 116 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 116 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 116 G C 1.690 176.729 174.900 0.231 0.000 1.164 116 G CA 1.160 46.316 45.100 0.093 0.000 0.768 116 G HN 0.434 nan 8.290 nan 0.000 0.560 117 V N 1.474 121.483 119.914 0.159 0.000 2.358 117 V HA -0.071 4.048 4.120 -0.000 0.000 0.246 117 V C 3.268 179.505 176.094 0.239 0.000 1.047 117 V CA 1.849 64.246 62.300 0.163 0.000 1.035 117 V CB -0.801 31.033 31.823 0.019 0.000 0.658 117 V HN 0.478 nan 8.190 nan 0.000 0.452 118 A N 0.469 123.368 122.820 0.132 0.000 2.178 118 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 118 A C 2.276 179.912 177.584 0.087 0.000 1.157 118 A CA 1.491 53.583 52.037 0.093 0.000 0.689 118 A CB -0.813 18.216 19.000 0.048 0.000 0.787 118 A HN 0.541 nan 8.150 nan 0.000 0.465 119 G N -1.035 107.819 108.800 0.091 0.000 2.464 119 G HA2 0.065 4.025 3.960 -0.000 0.000 0.217 119 G HA3 0.065 4.025 3.960 -0.000 0.000 0.217 119 G C 0.422 175.272 174.900 -0.084 0.000 1.138 119 G CA 0.021 45.099 45.100 -0.038 0.000 0.793 119 G HN 0.404 nan 8.290 nan 0.000 0.539 120 F N 2.686 122.619 119.950 -0.027 0.000 2.651 120 F HA 0.230 4.757 4.527 -0.000 0.000 0.367 120 F C 1.938 177.725 175.800 -0.022 0.000 1.225 120 F CA -0.241 57.748 58.000 -0.019 0.000 1.310 120 F CB -0.730 38.250 39.000 -0.033 0.000 1.724 120 F HN -0.108 nan 8.300 nan 0.000 0.662 121 T N 0.609 115.211 114.554 0.080 0.000 2.555 121 T HA -0.272 4.078 4.350 -0.000 0.000 0.264 121 T C 2.091 176.816 174.700 0.041 0.000 1.083 121 T CA 2.070 64.199 62.100 0.047 0.000 1.179 121 T CB -0.190 68.685 68.868 0.012 0.000 0.863 121 T HN 0.543 nan 8.240 nan 0.000 0.412 122 N N 0.965 119.686 118.700 0.034 0.000 2.409 122 N HA 0.003 4.743 4.740 -0.000 0.000 0.179 122 N C 1.888 177.411 175.510 0.022 0.000 1.032 122 N CA 0.729 53.790 53.050 0.019 0.000 0.898 122 N CB -0.370 38.123 38.487 0.011 0.000 0.971 122 N HN 0.224 nan 8.380 nan 0.000 0.441 123 S N 1.339 117.076 115.700 0.062 0.000 2.382 123 S HA 0.043 4.512 4.470 -0.000 0.000 0.228 123 S C 2.092 176.675 174.600 -0.027 0.000 1.027 123 S CA 0.586 58.812 58.200 0.044 0.000 0.991 123 S CB -0.199 63.079 63.200 0.130 0.000 0.823 123 S HN 0.227 nan 8.310 nan 0.000 0.469 124 L N 0.851 122.076 121.223 0.003 0.000 2.044 124 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 124 L C 2.635 179.486 176.870 -0.032 0.000 1.075 124 L CA 1.120 55.946 54.840 -0.023 0.000 0.747 124 L CB -0.354 41.719 42.059 0.024 0.000 0.903 124 L HN 0.197 nan 8.230 nan 0.000 0.435 125 R N -0.186 120.302 120.500 -0.019 0.000 2.200 125 R HA -0.170 4.169 4.340 -0.000 0.000 0.234 125 R C 2.161 178.422 176.300 -0.065 0.000 1.127 125 R CA 1.274 57.354 56.100 -0.033 0.000 0.989 125 R CB -0.047 30.240 30.300 -0.022 0.000 0.869 125 R HN 0.344 nan 8.270 nan 0.000 0.459 126 M N -0.212 119.344 119.600 -0.073 0.000 2.160 126 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 126 M C 1.965 178.155 176.300 -0.183 0.000 1.073 126 M CA 1.305 56.538 55.300 -0.112 0.000 1.142 126 M CB 0.029 32.582 32.600 -0.077 0.000 1.358 126 M HN 0.144 nan 8.290 nan 0.000 0.422 127 L N -0.359 120.779 121.223 -0.140 0.000 2.275 127 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 127 L C 2.383 179.167 176.870 -0.143 0.000 1.119 127 L CA 0.958 55.733 54.840 -0.108 0.000 0.790 127 L CB -0.525 41.516 42.059 -0.030 0.000 0.919 127 L HN 0.391 nan 8.230 nan 0.000 0.443 128 Q N -0.169 119.561 119.800 -0.117 0.000 2.269 128 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 128 Q C 2.019 177.929 176.000 -0.149 0.000 0.946 128 Q CA 0.869 56.620 55.803 -0.087 0.000 0.877 128 Q CB 0.255 28.966 28.738 -0.046 0.000 0.963 128 Q HN 0.486 nan 8.270 nan 0.000 0.472 129 Q N -0.314 119.365 119.800 -0.202 0.000 2.425 129 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 129 Q C -0.275 175.510 176.000 -0.359 0.000 0.933 129 Q CA 0.238 55.910 55.803 -0.218 0.000 0.939 129 Q CB 0.524 29.160 28.738 -0.171 0.000 1.044 129 Q HN 0.154 nan 8.270 nan 0.000 0.513 130 K N 0.126 120.161 120.400 -0.608 0.000 3.291 130 K HA -0.175 4.145 4.320 -0.000 0.000 0.290 130 K C -0.759 175.081 176.600 -1.267 0.000 1.235 130 K CA 0.325 55.861 56.287 -1.252 0.000 0.848 130 K CB -0.893 31.127 32.500 -0.800 0.000 1.295 130 K HN 0.147 nan 8.250 nan 0.000 0.497 131 R N 0.187 120.248 120.500 -0.732 0.000 4.071 131 R HA 0.088 4.428 4.340 -0.000 0.000 0.220 131 R C 0.662 176.803 176.300 -0.266 0.000 1.614 131 R CA -0.312 55.541 56.100 -0.411 0.000 1.505 131 R CB -0.224 29.943 30.300 -0.222 0.000 1.384 131 R HN 0.264 nan 8.270 nan 0.000 0.758 132 W N 1.557 122.844 121.300 -0.021 0.000 2.247 132 W HA -0.340 4.320 4.660 -0.000 0.000 0.330 132 W C 1.675 178.189 176.519 -0.009 0.000 1.278 132 W CA 1.039 58.375 57.345 -0.014 0.000 1.174 132 W CB -0.338 29.124 29.460 0.005 0.000 1.153 132 W HN 0.412 nan 8.180 nan 0.000 0.464 133 D N 0.171 120.734 120.400 0.271 0.000 2.248 133 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 133 D C 1.573 177.926 176.300 0.088 0.000 1.011 133 D CA 2.377 56.464 54.000 0.144 0.000 0.868 133 D CB -0.948 39.912 40.800 0.101 0.000 0.931 133 D HN 0.497 nan 8.370 nan 0.000 0.449 134 E N 0.735 120.966 120.200 0.052 0.000 2.107 134 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 134 E C 2.306 178.926 176.600 0.032 0.000 0.982 134 E CA 0.681 57.095 56.400 0.024 0.000 0.809 134 E CB -0.070 29.625 29.700 -0.008 0.000 0.756 134 E HN 0.268 nan 8.360 nan 0.000 0.459 135 A N 2.012 124.854 122.820 0.036 0.000 1.865 135 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 135 A C 2.416 180.034 177.584 0.056 0.000 1.191 135 A CA 1.928 53.977 52.037 0.021 0.000 0.623 135 A CB -0.917 18.087 19.000 0.007 0.000 0.826 135 A HN 0.299 nan 8.150 nan 0.000 0.444 136 A N -0.455 122.425 122.820 0.100 0.000 1.859 136 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 136 A C 2.193 179.829 177.584 0.086 0.000 1.242 136 A CA 2.631 54.741 52.037 0.120 0.000 0.661 136 A CB -1.499 17.574 19.000 0.122 0.000 0.842 136 A HN 0.698 nan 8.150 nan 0.000 0.455 137 V N 0.534 120.479 119.914 0.051 0.000 2.277 137 V HA -0.382 3.738 4.120 -0.000 0.000 0.255 137 V C 2.370 178.483 176.094 0.031 0.000 1.074 137 V CA 2.733 65.042 62.300 0.016 0.000 1.058 137 V CB -1.285 30.546 31.823 0.013 0.000 0.656 137 V HN 0.724 nan 8.190 nan 0.000 0.449 138 N N -0.505 118.230 118.700 0.059 0.000 2.166 138 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 138 N C 1.601 177.211 175.510 0.168 0.000 1.019 138 N CA 1.108 54.211 53.050 0.088 0.000 0.856 138 N CB -0.247 38.287 38.487 0.079 0.000 0.993 138 N HN 0.440 nan 8.380 nan 0.000 0.426 139 L N -0.529 120.813 121.223 0.197 0.000 2.275 139 L HA -0.023 4.317 4.340 -0.000 0.000 0.215 139 L C 1.640 178.745 176.870 0.392 0.000 1.119 139 L CA 0.726 55.776 54.840 0.350 0.000 0.790 139 L CB -0.203 42.059 42.059 0.338 0.000 0.919 139 L HN 0.184 nan 8.230 nan 0.000 0.443 140 A N -1.135 121.775 122.820 0.150 0.000 2.337 140 A HA 0.051 4.371 4.320 -0.000 0.000 0.227 140 A C 1.351 178.905 177.584 -0.049 0.000 1.259 140 A CA 0.196 52.193 52.037 -0.067 0.000 0.870 140 A CB -0.135 18.571 19.000 -0.490 0.000 0.927 140 A HN 0.109 nan 8.150 nan 0.000 0.497 141 K N 0.913 121.372 120.400 0.098 0.000 2.681 141 K HA 0.161 4.481 4.320 -0.000 0.000 0.211 141 K C 0.044 176.739 176.600 0.159 0.000 1.075 141 K CA 0.147 56.487 56.287 0.088 0.000 1.141 141 K CB 0.421 32.957 32.500 0.060 0.000 0.896 141 K HN 0.478 nan 8.250 nan 0.000 0.470 142 S N -1.655 114.213 115.700 0.280 0.000 2.664 142 S HA 0.400 4.870 4.470 -0.000 0.000 0.304 142 S C 0.816 175.604 174.600 0.313 0.000 1.099 142 S CA -0.967 57.426 58.200 0.321 0.000 1.003 142 S CB 1.976 65.550 63.200 0.623 0.000 1.092 142 S HN 0.141 nan 8.310 nan 0.000 0.525 143 R N -0.604 120.043 120.500 0.245 0.000 2.152 143 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 143 R C 1.741 178.218 176.300 0.296 0.000 1.117 143 R CA 1.565 57.791 56.100 0.209 0.000 0.981 143 R CB -0.331 30.058 30.300 0.147 0.000 0.870 143 R HN 0.829 nan 8.270 nan 0.000 0.451 144 W N 0.727 122.153 121.300 0.209 0.000 2.332 144 W HA -0.302 4.358 4.660 0.001 0.000 0.321 144 W C 1.911 178.531 176.519 0.168 0.000 1.219 144 W CA 1.404 58.887 57.345 0.229 0.000 1.277 144 W CB -1.014 28.681 29.460 0.392 0.000 1.161 144 W HN 0.087 nan 8.180 nan 0.000 0.476 145 Y N 1.856 122.163 120.300 0.013 0.000 2.181 145 Y HA -0.350 4.200 4.550 -0.000 0.000 0.284 145 Y C 2.539 178.356 175.900 -0.138 0.000 1.179 145 Y CA 2.651 60.613 58.100 -0.230 0.000 1.179 145 Y CB -0.972 37.458 38.460 -0.051 0.000 0.973 145 Y HN 0.135 nan 8.280 nan 0.000 0.519 146 N N -0.484 118.214 118.700 -0.003 0.000 2.220 146 N HA -0.143 4.596 4.740 -0.000 0.000 0.182 146 N C 1.671 177.141 175.510 -0.066 0.000 1.023 146 N CA 1.372 54.408 53.050 -0.023 0.000 0.856 146 N CB -0.164 38.380 38.487 0.094 0.000 0.997 146 N HN 0.455 nan 8.380 nan 0.000 0.429 147 Q N -0.201 119.602 119.800 0.005 0.000 2.030 147 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 147 Q C 0.405 176.375 176.000 -0.050 0.000 0.986 147 Q CA 1.597 57.416 55.803 0.026 0.000 0.843 147 Q CB -0.559 28.254 28.738 0.126 0.000 0.904 147 Q HN 0.549 nan 8.270 nan 0.000 0.420 148 T N -2.877 111.587 114.554 -0.151 0.000 3.038 148 T HA 0.380 4.730 4.350 -0.000 0.000 0.344 148 T C -2.628 171.783 174.700 -0.483 0.000 1.054 148 T CA -1.795 60.166 62.100 -0.233 0.000 1.092 148 T CB 2.041 70.840 68.868 -0.115 0.000 1.031 148 T HN -0.196 nan 8.240 nan 0.000 0.482 149 P HA -0.038 nan 4.420 nan 0.000 0.214 149 P C 1.606 178.580 177.300 -0.543 0.000 1.162 149 P CA 0.824 63.433 63.100 -0.818 0.000 0.874 149 P CB 0.190 31.523 31.700 -0.612 0.000 0.784 150 N N -0.224 118.282 118.700 -0.323 0.000 2.025 150 N HA -0.189 4.551 4.740 -0.000 0.000 0.194 150 N C 1.918 177.299 175.510 -0.214 0.000 1.044 150 N CA 1.233 54.151 53.050 -0.219 0.000 0.851 150 N CB -0.787 37.608 38.487 -0.154 0.000 1.036 150 N HN 0.102 nan 8.380 nan 0.000 0.422 151 R N 1.022 121.406 120.500 -0.194 0.000 2.105 151 R HA -0.049 4.291 4.340 -0.000 0.000 0.239 151 R C 2.121 178.311 176.300 -0.183 0.000 1.135 151 R CA 1.401 57.426 56.100 -0.125 0.000 0.967 151 R CB -0.197 30.087 30.300 -0.027 0.000 0.861 151 R HN 0.210 nan 8.270 nan 0.000 0.442 152 A N 1.283 123.846 122.820 -0.430 0.000 1.902 152 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 152 A C 1.986 179.416 177.584 -0.256 0.000 1.181 152 A CA 1.653 53.270 52.037 -0.700 0.000 0.623 152 A CB -0.385 17.939 19.000 -1.127 0.000 0.818 152 A HN 0.352 nan 8.150 nan 0.000 0.443 153 K N -0.687 119.622 120.400 -0.151 0.000 2.063 153 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 153 K C 2.377 178.949 176.600 -0.046 0.000 1.048 153 K CA 1.601 57.881 56.287 -0.011 0.000 0.928 153 K CB -0.211 32.274 32.500 -0.025 0.000 0.713 153 K HN 0.410 nan 8.250 nan 0.000 0.442 154 R N 0.401 120.827 120.500 -0.123 0.000 2.062 154 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 154 R C 2.383 178.672 176.300 -0.017 0.000 1.136 154 R CA 1.268 57.256 56.100 -0.187 0.000 0.948 154 R CB -0.570 29.448 30.300 -0.470 0.000 0.845 154 R HN 0.005 nan 8.270 nan 0.000 0.430 155 V N 1.634 121.587 119.914 0.064 0.000 2.332 155 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 155 V C 2.249 178.395 176.094 0.087 0.000 1.055 155 V CA 1.786 64.144 62.300 0.096 0.000 1.038 155 V CB -0.379 31.590 31.823 0.244 0.000 0.651 155 V HN 0.305 nan 8.190 nan 0.000 0.450 156 I N -0.488 120.200 120.570 0.197 0.000 2.546 156 I HA -0.176 3.994 4.170 -0.000 0.000 0.255 156 I C 2.395 178.615 176.117 0.172 0.000 1.163 156 I CA 1.372 62.843 61.300 0.286 0.000 1.457 156 I CB -0.453 37.690 38.000 0.239 0.000 1.092 156 I HN 0.300 nan 8.210 nan 0.000 0.434 157 T N -0.040 114.560 114.554 0.077 0.000 2.857 157 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 157 T C 1.921 176.619 174.700 -0.004 0.000 1.048 157 T CA 1.807 63.926 62.100 0.032 0.000 1.139 157 T CB -0.167 68.701 68.868 0.000 0.000 0.874 157 T HN 0.352 nan 8.240 nan 0.000 0.455 158 T N 1.690 116.229 114.554 -0.026 0.000 2.821 158 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 158 T C 1.522 176.098 174.700 -0.207 0.000 1.046 158 T CA 0.833 62.839 62.100 -0.157 0.000 1.139 158 T CB -0.381 68.373 68.868 -0.190 0.000 0.871 158 T HN 0.207 nan 8.240 nan 0.000 0.454 159 F N 1.453 121.326 119.950 -0.128 0.000 2.146 159 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 159 F C 2.575 178.227 175.800 -0.247 0.000 1.096 159 F CA 0.459 58.368 58.000 -0.152 0.000 1.275 159 F CB -0.374 38.633 39.000 0.011 0.000 1.008 159 F HN -0.031 nan 8.300 nan 0.000 0.480 160 R N 0.087 120.634 120.500 0.078 0.000 2.093 160 R HA -0.093 4.247 4.340 -0.000 0.000 0.224 160 R C 1.993 178.169 176.300 -0.206 0.000 1.101 160 R CA 1.921 58.026 56.100 0.008 0.000 0.979 160 R CB -0.493 29.863 30.300 0.093 0.000 0.877 160 R HN 0.407 nan 8.270 nan 0.000 0.441 161 T N -4.094 110.340 114.554 -0.201 0.000 3.037 161 T HA 0.150 4.500 4.350 -0.000 0.000 0.251 161 T C 1.388 175.888 174.700 -0.333 0.000 1.079 161 T CA 0.757 62.724 62.100 -0.222 0.000 1.067 161 T CB 0.374 69.170 68.868 -0.121 0.000 0.948 161 T HN 0.360 nan 8.240 nan 0.000 0.496 162 G N 1.909 110.458 108.800 -0.419 0.000 2.205 162 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.269 162 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.269 162 G C 0.378 175.036 174.900 -0.403 0.000 0.977 162 G CA 1.076 45.901 45.100 -0.459 0.000 0.652 162 G HN 1.187 nan 8.290 nan 0.000 0.539 163 T N -4.246 110.119 114.554 -0.314 0.000 2.923 163 T HA 0.536 4.886 4.350 -0.000 0.000 0.281 163 T C 0.489 175.030 174.700 -0.265 0.000 0.995 163 T CA -0.382 61.576 62.100 -0.236 0.000 0.985 163 T CB 1.387 70.208 68.868 -0.078 0.000 1.114 163 T HN 0.257 nan 8.240 nan 0.000 0.548 164 W N 0.189 121.487 121.300 -0.004 0.000 3.305 164 W HA 0.249 4.909 4.660 -0.001 0.000 0.392 164 W C 0.889 177.473 176.519 0.109 0.000 1.121 164 W CA -0.603 56.769 57.345 0.045 0.000 1.909 164 W CB -0.032 29.427 29.460 -0.002 0.000 1.065 164 W HN 0.750 nan 8.180 nan 0.000 0.714 165 D N 0.837 121.367 120.400 0.217 0.000 2.149 165 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 165 D C 2.252 178.628 176.300 0.127 0.000 1.001 165 D CA 1.890 55.977 54.000 0.145 0.000 0.849 165 D CB -0.597 40.241 40.800 0.062 0.000 0.939 165 D HN 0.192 nan 8.370 nan 0.000 0.449 166 A N -0.222 122.665 122.820 0.112 0.000 2.024 166 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 166 A C 1.397 178.847 177.584 -0.223 0.000 1.164 166 A CA 1.148 53.124 52.037 -0.103 0.000 0.643 166 A CB -0.720 18.114 19.000 -0.277 0.000 0.806 166 A HN 0.331 nan 8.150 nan 0.000 0.451 167 Y N -1.135 119.211 120.300 0.076 0.000 2.458 167 Y HA 0.168 4.718 4.550 0.000 0.000 0.256 167 Y C 1.792 177.696 175.900 0.006 0.000 1.159 167 Y CA 0.135 58.256 58.100 0.036 0.000 1.261 167 Y CB 0.014 38.503 38.460 0.048 0.000 1.119 167 Y HN 0.293 nan 8.280 nan 0.000 0.524 168 K N 1.448 121.937 120.400 0.147 0.000 2.184 168 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 168 K C 0.742 177.365 176.600 0.038 0.000 1.048 168 K CA 2.333 58.669 56.287 0.081 0.000 0.931 168 K CB -0.255 32.280 32.500 0.059 0.000 0.718 168 K HN 0.205 nan 8.250 nan 0.000 0.465 169 N N -0.583 118.131 118.700 0.022 0.000 2.194 169 N HA 0.171 4.910 4.740 -0.000 0.000 0.231 169 N C -0.554 174.952 175.510 -0.006 0.000 1.247 169 N CA -0.068 52.983 53.050 0.002 0.000 0.884 169 N CB 0.602 39.085 38.487 -0.007 0.000 1.146 169 N HN 0.110 nan 8.380 nan 0.000 0.516 170 L N 0.000 121.227 121.223 0.006 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 170 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502