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 2j1k_1_A DATA FIRST_RESID 19 DATA SEQUENCE SLSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHL 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.613 174.600 0.021 0.000 1.055 19 S CA 0.000 58.207 58.200 0.012 0.000 1.107 19 S CB 0.000 63.203 63.200 0.006 0.000 0.593 20 L N 2.448 123.683 121.223 0.019 0.000 2.367 20 L HA 0.661 5.001 4.340 0.000 0.000 0.275 20 L C -0.091 176.795 176.870 0.027 0.000 1.129 20 L CA 0.534 55.393 54.840 0.032 0.000 0.839 20 L CB 0.962 43.026 42.059 0.010 0.000 1.133 20 L HN 1.071 nan 8.230 nan 0.000 0.453 21 S N 4.662 120.395 115.700 0.055 0.000 2.556 21 S HA 0.651 5.121 4.470 0.000 0.000 0.271 21 S C -0.846 173.803 174.600 0.081 0.000 1.135 21 S CA -0.956 57.271 58.200 0.044 0.000 0.858 21 S CB 1.464 64.683 63.200 0.033 0.000 1.114 21 S HN 0.460 nan 8.310 nan 0.000 0.468 22 I N 1.797 122.400 120.570 0.054 0.000 2.460 22 I HA 0.355 4.525 4.170 0.000 0.000 0.298 22 I C 0.001 176.145 176.117 0.045 0.000 0.989 22 I CA -0.680 60.663 61.300 0.072 0.000 1.173 22 I CB 2.147 40.168 38.000 0.035 0.000 1.338 22 I HN 0.667 nan 8.210 nan 0.000 0.456 23 T N 3.234 117.817 114.554 0.048 0.000 2.799 23 T HA 0.143 4.493 4.350 0.000 0.000 0.296 23 T C -0.083 174.636 174.700 0.030 0.000 0.947 23 T CA -0.123 61.997 62.100 0.033 0.000 1.141 23 T CB 0.059 68.945 68.868 0.030 0.000 0.891 23 T HN 0.814 nan 8.240 nan 0.000 0.533 24 T N 4.911 119.480 114.554 0.025 0.000 2.183 24 T HA -0.069 4.281 4.350 0.000 0.000 0.552 24 T C -2.143 172.570 174.700 0.021 0.000 0.866 24 T CA -0.474 61.641 62.100 0.025 0.000 2.936 24 T CB -0.693 68.193 68.868 0.030 0.000 1.770 24 T HN 0.461 nan 8.240 nan 0.000 0.456 25 P HA 0.234 nan 4.420 nan 0.000 0.245 25 P C 0.223 177.529 177.300 0.011 0.000 1.212 25 P CA 0.707 63.809 63.100 0.003 0.000 0.774 25 P CB 0.512 32.211 31.700 -0.002 0.000 0.999 26 E N -0.310 119.909 120.200 0.033 0.000 2.335 26 E HA 0.330 4.681 4.350 0.000 0.000 0.280 26 E C -1.251 175.397 176.600 0.079 0.000 0.918 26 E CA -0.555 55.882 56.400 0.063 0.000 0.765 26 E CB 1.766 31.520 29.700 0.091 0.000 1.218 26 E HN -0.141 nan 8.360 nan 0.000 0.425 27 E N 2.703 122.966 120.200 0.107 0.000 2.383 27 E HA 0.397 4.747 4.350 0.000 0.000 0.275 27 E C -1.320 175.376 176.600 0.160 0.000 0.918 27 E CA -1.108 55.354 56.400 0.102 0.000 0.764 27 E CB 2.094 31.833 29.700 0.065 0.000 1.252 27 E HN 0.319 nan 8.360 nan 0.000 0.449 28 M N 2.223 121.893 119.600 0.117 0.000 2.336 28 M HA 0.488 4.968 4.480 0.000 0.000 0.342 28 M C -1.096 175.247 176.300 0.070 0.000 1.128 28 M CA -0.086 55.282 55.300 0.114 0.000 1.016 28 M CB 1.226 33.869 32.600 0.072 0.000 1.665 28 M HN 0.354 nan 8.290 nan 0.000 0.445 29 I N 2.285 122.893 120.570 0.063 0.000 2.478 29 I HA 0.321 4.491 4.170 0.000 0.000 0.287 29 I C -0.623 175.508 176.117 0.025 0.000 1.042 29 I CA -0.587 60.730 61.300 0.029 0.000 1.067 29 I CB 1.946 39.944 38.000 -0.003 0.000 1.233 29 I HN 0.576 nan 8.210 nan 0.000 0.431 30 E N 6.296 126.508 120.200 0.020 0.000 2.197 30 E HA 0.474 4.824 4.350 0.000 0.000 0.281 30 E C -0.835 175.769 176.600 0.007 0.000 0.995 30 E CA -0.743 55.667 56.400 0.016 0.000 0.808 30 E CB 1.728 31.438 29.700 0.017 0.000 1.093 30 E HN 0.283 nan 8.360 nan 0.000 0.394 31 K N 0.678 121.080 120.400 0.003 0.000 2.495 31 K HA 0.657 4.977 4.320 0.000 0.000 0.268 31 K C -1.017 175.584 176.600 0.002 0.000 1.008 31 K CA -0.854 55.431 56.287 -0.003 0.000 0.882 31 K CB 2.101 34.590 32.500 -0.018 0.000 1.443 31 K HN 0.518 nan 8.250 nan 0.000 0.447 32 A N 0.969 123.789 122.820 0.001 0.000 2.299 32 A HA 0.523 4.843 4.320 0.000 0.000 0.332 32 A C -0.557 177.030 177.584 0.004 0.000 1.131 32 A CA -0.569 51.471 52.037 0.004 0.000 0.844 32 A CB 0.488 19.491 19.000 0.004 0.000 1.251 32 A HN 0.548 nan 8.150 nan 0.000 0.486 33 K N -0.042 120.362 120.400 0.008 0.000 2.484 33 K HA 0.330 4.650 4.320 0.000 0.000 0.280 33 K C 1.135 177.739 176.600 0.006 0.000 1.013 33 K CA 1.374 57.666 56.287 0.009 0.000 1.029 33 K CB 0.190 32.697 32.500 0.012 0.000 0.902 33 K HN 1.418 nan 8.250 nan 0.000 0.481 34 G N 2.216 111.020 108.800 0.006 0.000 2.225 34 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 34 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 34 G C 0.125 175.026 174.900 0.001 0.000 0.988 34 G CA 0.001 45.104 45.100 0.005 0.000 0.625 34 G HN 0.639 nan 8.290 nan 0.000 0.527 35 E N 0.772 120.970 120.200 -0.003 0.000 2.376 35 E HA 0.483 4.833 4.350 0.000 0.000 0.254 35 E C 0.648 177.239 176.600 -0.015 0.000 1.213 35 E CA 0.457 56.852 56.400 -0.008 0.000 0.945 35 E CB 0.466 30.161 29.700 -0.009 0.000 1.057 35 E HN 0.417 nan 8.360 nan 0.000 0.479 36 T N -2.043 112.499 114.554 -0.019 0.000 2.797 36 T HA 0.608 4.958 4.350 0.000 0.000 0.279 36 T C -0.529 174.145 174.700 -0.044 0.000 0.991 36 T CA -1.026 61.054 62.100 -0.034 0.000 0.979 36 T CB 1.416 70.275 68.868 -0.016 0.000 0.943 36 T HN 0.423 nan 8.240 nan 0.000 0.444 37 A N 3.744 126.509 122.820 -0.092 0.000 2.260 37 A HA 0.493 4.813 4.320 0.000 0.000 0.312 37 A C -0.662 176.852 177.584 -0.117 0.000 1.321 37 A CA -0.757 51.213 52.037 -0.112 0.000 0.928 37 A CB -0.139 18.743 19.000 -0.197 0.000 1.158 37 A HN 0.915 nan 8.150 nan 0.000 0.542 38 Y N 4.373 124.572 120.300 -0.168 0.000 2.539 38 Y HA 0.433 4.983 4.550 0.000 0.000 0.352 38 Y C -0.492 175.311 175.900 -0.162 0.000 1.004 38 Y CA -0.716 57.285 58.100 -0.166 0.000 1.278 38 Y CB 0.288 38.691 38.460 -0.096 0.000 1.136 38 Y HN 0.530 nan 8.280 nan 0.000 0.528 39 L N 10.092 130.953 121.223 -0.602 0.000 2.270 39 L HA 0.392 4.732 4.340 0.000 0.000 0.286 39 L C -2.371 174.193 176.870 -0.510 0.000 1.059 39 L CA -2.068 52.463 54.840 -0.515 0.000 0.839 39 L CB 0.594 42.266 42.059 -0.644 0.000 1.221 39 L HN 0.501 nan 8.230 nan 0.000 0.431 40 P HA 0.143 nan 4.420 nan 0.000 0.279 40 P C -0.718 176.641 177.300 0.098 0.000 1.239 40 P CA -0.508 62.434 63.100 -0.263 0.000 0.789 40 P CB 1.303 32.906 31.700 -0.161 0.000 0.933 41 c N 4.065 122.772 118.600 0.178 0.000 3.296 41 c HA 0.414 4.984 4.570 0.000 0.000 0.317 41 c C -0.701 173.520 174.090 0.218 0.000 1.040 41 c CA -0.558 55.895 56.329 0.207 0.000 1.352 41 c CB -1.028 41.633 42.510 0.251 0.000 1.797 41 c HN 0.422 nan 8.230 nan 0.000 0.552 42 K N 3.818 124.297 120.400 0.131 0.000 2.213 42 K HA 0.775 5.095 4.320 0.000 0.000 0.270 42 K C -0.537 176.116 176.600 0.088 0.000 1.002 42 K CA -0.152 56.162 56.287 0.045 0.000 0.868 42 K CB 0.610 33.114 32.500 0.007 0.000 1.093 42 K HN 0.595 nan 8.250 nan 0.000 0.454 43 F N -0.622 119.325 119.950 -0.004 0.000 2.563 43 F HA 0.673 5.200 4.527 0.000 0.000 0.316 43 F C -0.432 175.360 175.800 -0.013 0.000 1.076 43 F CA -0.944 57.046 58.000 -0.017 0.000 0.921 43 F CB 1.556 40.537 39.000 -0.031 0.000 1.209 43 F HN 0.187 nan 8.300 nan 0.000 0.462 44 T N 3.731 118.376 114.554 0.152 0.000 2.823 44 T HA 0.644 4.994 4.350 0.000 0.000 0.279 44 T C -0.409 174.382 174.700 0.152 0.000 0.998 44 T CA -0.598 61.549 62.100 0.078 0.000 0.994 44 T CB 1.527 70.417 68.868 0.037 0.000 0.960 44 T HN 0.561 nan 8.240 nan 0.000 0.448 45 L N 1.623 122.919 121.223 0.121 0.000 2.331 45 L HA 0.579 4.919 4.340 0.000 0.000 0.275 45 L C 0.542 177.449 176.870 0.061 0.000 1.022 45 L CA -0.822 54.087 54.840 0.116 0.000 0.812 45 L CB 1.785 43.923 42.059 0.132 0.000 1.257 45 L HN 0.580 nan 8.230 nan 0.000 0.435 46 S N 1.450 117.178 115.700 0.048 0.000 2.672 46 S HA 0.334 4.804 4.470 0.000 0.000 0.276 46 S C -1.546 173.070 174.600 0.027 0.000 1.207 46 S CA -1.033 57.185 58.200 0.030 0.000 1.002 46 S CB 1.449 64.662 63.200 0.022 0.000 0.998 46 S HN 0.515 nan 8.310 nan 0.000 0.542 47 P HA -0.143 nan 4.420 nan 0.000 0.218 47 P C 1.074 178.384 177.300 0.016 0.000 1.149 47 P CA 0.978 64.088 63.100 0.017 0.000 0.817 47 P CB -0.016 31.692 31.700 0.013 0.000 0.785 48 E N 0.269 120.477 120.200 0.014 0.000 2.268 48 E HA -0.119 4.231 4.350 0.000 0.000 0.195 48 E C -0.099 176.508 176.600 0.011 0.000 0.995 48 E CA 0.487 56.894 56.400 0.011 0.000 0.836 48 E CB -0.818 28.887 29.700 0.008 0.000 0.763 48 E HN 0.124 nan 8.360 nan 0.000 0.491 49 D N 2.115 122.525 120.400 0.016 0.000 2.541 49 D HA 0.019 4.659 4.640 0.000 0.000 0.231 49 D C 0.184 176.496 176.300 0.020 0.000 1.163 49 D CA 0.321 54.331 54.000 0.017 0.000 1.077 49 D CB 0.735 41.550 40.800 0.025 0.000 1.110 49 D HN 0.345 nan 8.370 nan 0.000 0.499 50 Q N 0.171 119.979 119.800 0.014 0.000 2.356 50 Q HA 0.152 4.492 4.340 0.000 0.000 0.205 50 Q C 1.282 177.291 176.000 0.015 0.000 0.901 50 Q CA -0.181 55.631 55.803 0.016 0.000 0.938 50 Q CB 0.817 29.562 28.738 0.012 0.000 1.081 50 Q HN 0.326 nan 8.270 nan 0.000 0.517 51 G N 2.520 111.326 108.800 0.010 0.000 2.651 51 G HA2 0.215 4.175 3.960 0.000 0.000 0.260 51 G HA3 0.215 4.175 3.960 0.000 0.000 0.260 51 G C -2.424 172.485 174.900 0.015 0.000 1.216 51 G CA -0.869 44.236 45.100 0.007 0.000 0.913 51 G HN -0.035 nan 8.290 nan 0.000 0.535 52 P HA 0.170 nan 4.420 nan 0.000 0.275 52 P C -0.504 176.814 177.300 0.030 0.000 1.228 52 P CA -0.605 62.511 63.100 0.026 0.000 0.786 52 P CB 1.442 33.153 31.700 0.018 0.000 0.927 53 L N 3.168 124.430 121.223 0.064 0.000 2.361 53 L HA 0.317 4.657 4.340 0.000 0.000 0.278 53 L C -0.142 176.789 176.870 0.103 0.000 1.113 53 L CA 0.785 55.668 54.840 0.071 0.000 0.849 53 L CB -0.502 41.642 42.059 0.142 0.000 1.155 53 L HN 0.270 nan 8.230 nan 0.000 0.452 54 D N 5.713 126.135 120.400 0.035 0.000 2.542 54 D HA 0.321 4.961 4.640 0.000 0.000 0.252 54 D C -1.133 175.176 176.300 0.015 0.000 1.222 54 D CA -0.316 53.717 54.000 0.056 0.000 0.895 54 D CB 1.100 41.908 40.800 0.013 0.000 1.207 54 D HN 0.260 nan 8.370 nan 0.000 0.558 55 I N 2.688 123.321 120.570 0.104 0.000 2.493 55 I HA 0.407 4.577 4.170 0.000 0.000 0.298 55 I C 0.397 176.608 176.117 0.156 0.000 0.998 55 I CA -0.806 60.528 61.300 0.056 0.000 1.137 55 I CB 1.584 39.636 38.000 0.086 0.000 1.310 55 I HN 0.435 nan 8.210 nan 0.000 0.445 56 E N 3.741 123.968 120.200 0.046 0.000 2.331 56 E HA 0.491 4.841 4.350 0.000 0.000 0.275 56 E C -2.199 174.390 176.600 -0.018 0.000 0.895 56 E CA -0.835 55.624 56.400 0.098 0.000 0.753 56 E CB 1.636 31.349 29.700 0.022 0.000 1.216 56 E HN 0.400 nan 8.360 nan 0.000 0.434 57 W N 2.756 124.084 121.300 0.046 0.000 2.478 57 W HA 0.521 5.181 4.660 0.000 0.000 0.318 57 W C -0.719 175.764 176.519 -0.060 0.000 1.062 57 W CA -0.508 56.831 57.345 -0.010 0.000 1.210 57 W CB 1.500 30.937 29.460 -0.038 0.000 1.325 57 W HN 0.382 nan 8.180 nan 0.000 0.496 58 L N 4.598 125.907 121.223 0.143 0.000 2.323 58 L HA 0.655 4.995 4.340 0.000 0.000 0.265 58 L C -0.950 175.846 176.870 -0.122 0.000 1.012 58 L CA -1.394 53.431 54.840 -0.024 0.000 0.820 58 L CB 1.676 43.690 42.059 -0.075 0.000 1.334 58 L HN 0.196 nan 8.230 nan 0.000 0.427 59 I N 0.298 120.679 120.570 -0.314 0.000 2.465 59 I HA 0.380 4.550 4.170 0.000 0.000 0.291 59 I C -0.566 175.334 176.117 -0.362 0.000 1.014 59 I CA 0.040 61.005 61.300 -0.559 0.000 1.093 59 I CB 1.994 39.461 38.000 -0.889 0.000 1.267 59 I HN 0.413 nan 8.210 nan 0.000 0.431 60 S N 9.143 124.657 115.700 -0.309 0.000 2.475 60 S HA 0.452 4.922 4.470 0.000 0.000 0.249 60 S C -2.548 171.966 174.600 -0.144 0.000 1.298 60 S CA -1.033 57.068 58.200 -0.165 0.000 1.125 60 S CB 0.276 63.417 63.200 -0.099 0.000 1.054 60 S HN 0.486 nan 8.310 nan 0.000 0.484 61 P HA 0.223 nan 4.420 nan 0.000 0.275 61 P C 0.503 177.798 177.300 -0.007 0.000 1.228 61 P CA -0.272 62.791 63.100 -0.062 0.000 0.786 61 P CB 1.020 32.727 31.700 0.012 0.000 0.927 62 A N 2.732 125.560 122.820 0.014 0.000 1.969 62 A HA -0.169 4.151 4.320 0.000 0.000 0.218 62 A C 1.768 179.369 177.584 0.028 0.000 1.169 62 A CA 1.566 53.620 52.037 0.027 0.000 0.635 62 A CB -1.147 17.876 19.000 0.038 0.000 0.810 62 A HN 0.436 nan 8.150 nan 0.000 0.445 63 D N 0.260 120.681 120.400 0.036 0.000 2.177 63 D HA -0.106 4.534 4.640 0.000 0.000 0.189 63 D C 0.535 176.853 176.300 0.030 0.000 1.002 63 D CA 1.360 55.382 54.000 0.037 0.000 0.845 63 D CB -0.217 40.613 40.800 0.050 0.000 0.960 63 D HN 0.422 nan 8.370 nan 0.000 0.447 64 N N -0.994 117.727 118.700 0.034 0.000 2.525 64 N HA 0.237 4.977 4.740 0.000 0.000 0.288 64 N C 0.373 175.896 175.510 0.023 0.000 1.242 64 N CA -0.392 52.675 53.050 0.028 0.000 0.905 64 N CB 0.825 39.333 38.487 0.034 0.000 1.258 64 N HN -0.072 nan 8.380 nan 0.000 0.551 65 Q N -0.101 119.710 119.800 0.018 0.000 2.444 65 Q HA 0.083 4.423 4.340 0.000 0.000 0.206 65 Q C -0.448 175.560 176.000 0.014 0.000 0.948 65 Q CA 0.619 56.431 55.803 0.013 0.000 0.946 65 Q CB 0.142 28.886 28.738 0.010 0.000 1.027 65 Q HN 0.270 nan 8.270 nan 0.000 0.513 66 K N 0.784 121.198 120.400 0.024 0.000 2.414 66 K HA 0.225 4.545 4.320 0.000 0.000 0.272 66 K C -0.641 175.967 176.600 0.012 0.000 0.993 66 K CA 0.116 56.421 56.287 0.029 0.000 0.964 66 K CB 1.107 33.645 32.500 0.064 0.000 0.925 66 K HN -0.164 nan 8.250 nan 0.000 0.487 67 V N 2.549 122.463 119.914 0.001 0.000 2.925 67 V HA 0.074 4.194 4.120 0.000 0.000 0.311 67 V C -1.140 174.933 176.094 -0.036 0.000 1.104 67 V CA -0.784 61.502 62.300 -0.023 0.000 0.954 67 V CB 1.984 33.796 31.823 -0.018 0.000 1.022 67 V HN 0.913 nan 8.190 nan 0.000 0.427 68 D N 2.839 123.200 120.400 -0.066 0.000 2.803 68 D HA -0.135 4.505 4.640 0.000 0.000 0.233 68 D C -0.067 176.192 176.300 -0.068 0.000 1.182 68 D CA 0.784 54.739 54.000 -0.076 0.000 0.726 68 D CB -0.329 40.434 40.800 -0.060 0.000 0.987 68 D HN 0.460 nan 8.370 nan 0.000 0.412 69 Q N 0.038 119.786 119.800 -0.086 0.000 2.340 69 Q HA 0.368 4.708 4.340 0.000 0.000 0.259 69 Q C 0.552 176.496 176.000 -0.093 0.000 0.964 69 Q CA -0.745 55.035 55.803 -0.038 0.000 0.900 69 Q CB 1.706 30.491 28.738 0.078 0.000 1.228 69 Q HN 0.211 nan 8.270 nan 0.000 0.449 70 V N 2.348 122.218 119.914 -0.073 0.000 2.720 70 V HA -0.042 4.078 4.120 0.000 0.000 0.307 70 V C 1.459 177.558 176.094 0.008 0.000 1.071 70 V CA 0.503 62.745 62.300 -0.097 0.000 1.199 70 V CB -0.567 31.060 31.823 -0.327 0.000 0.900 70 V HN 0.863 nan 8.190 nan 0.000 0.494 71 I N 1.469 122.068 120.570 0.048 0.000 3.883 71 I HA 0.575 4.745 4.170 0.000 0.000 0.305 71 I C 0.562 176.825 176.117 0.243 0.000 1.247 71 I CA 0.534 61.911 61.300 0.128 0.000 1.350 71 I CB 0.772 38.768 38.000 -0.007 0.000 1.194 71 I HN 0.575 nan 8.210 nan 0.000 0.441 72 I N 1.284 122.000 120.570 0.243 0.000 2.828 72 I HA 0.441 4.611 4.170 0.000 0.000 0.295 72 I C -2.047 174.320 176.117 0.416 0.000 1.459 72 I CA -0.639 60.851 61.300 0.317 0.000 1.015 72 I CB 2.584 40.604 38.000 0.032 0.000 1.345 72 I HN 0.037 nan 8.210 nan 0.000 0.449 73 L N 6.065 127.634 121.223 0.577 0.000 2.354 73 L HA 0.503 4.843 4.340 0.000 0.000 0.264 73 L C -1.735 175.549 176.870 0.691 0.000 1.008 73 L CA -0.851 54.326 54.840 0.561 0.000 0.819 73 L CB 2.320 44.645 42.059 0.443 0.000 1.339 73 L HN 0.526 nan 8.230 nan 0.000 0.420 74 Y N 2.164 122.686 120.300 0.370 0.000 2.332 74 Y HA 0.583 5.133 4.550 0.000 0.000 0.326 74 Y C -0.479 175.507 175.900 0.143 0.000 0.978 74 Y CA -0.400 57.800 58.100 0.166 0.000 1.205 74 Y CB 1.634 40.007 38.460 -0.145 0.000 1.131 74 Y HN 0.564 nan 8.280 nan 0.000 0.462 75 S N 2.925 118.555 115.700 -0.116 0.000 2.541 75 S HA 0.616 5.086 4.470 0.000 0.000 0.271 75 S C 0.186 174.680 174.600 -0.176 0.000 1.133 75 S CA -0.417 57.715 58.200 -0.113 0.000 0.876 75 S CB 1.320 64.543 63.200 0.038 0.000 1.105 75 S HN 1.765 nan 8.310 nan 0.000 0.470 76 G N 1.604 110.313 108.800 -0.150 0.000 2.249 76 G HA2 -0.175 3.785 3.960 0.000 0.000 0.273 76 G HA3 -0.175 3.785 3.960 0.000 0.000 0.273 76 G C 0.078 174.868 174.900 -0.184 0.000 1.036 76 G CA 0.294 45.334 45.100 -0.099 0.000 0.824 76 G HN 1.456 nan 8.290 nan 0.000 0.504 77 D N -1.567 118.598 120.400 -0.391 0.000 2.746 77 D HA -0.159 4.481 4.640 0.000 0.000 0.236 77 D C 0.275 176.359 176.300 -0.359 0.000 1.129 77 D CA 2.094 55.882 54.000 -0.353 0.000 0.691 77 D CB -0.740 40.027 40.800 -0.055 0.000 1.077 77 D HN 0.912 nan 8.370 nan 0.000 0.432 78 K N 0.167 120.213 120.400 -0.590 0.000 2.543 78 K HA 0.532 4.852 4.320 0.000 0.000 0.255 78 K C -0.976 175.356 176.600 -0.447 0.000 0.934 78 K CA -0.635 55.408 56.287 -0.407 0.000 0.810 78 K CB 1.673 33.968 32.500 -0.341 0.000 1.315 78 K HN -0.048 nan 8.250 nan 0.000 0.433 79 I N 4.395 124.790 120.570 -0.292 0.000 2.331 79 I HA 0.290 4.460 4.170 0.000 0.000 0.292 79 I C -1.004 174.961 176.117 -0.255 0.000 0.998 79 I CA -0.688 60.609 61.300 -0.005 0.000 1.267 79 I CB 0.740 38.896 38.000 0.260 0.000 1.386 79 I HN 0.512 nan 8.210 nan 0.000 0.476 80 Y N 4.122 124.583 120.300 0.268 0.000 2.328 80 Y HA 0.279 4.829 4.550 0.000 0.000 0.336 80 Y C 0.162 176.208 175.900 0.244 0.000 0.960 80 Y CA -0.892 57.324 58.100 0.193 0.000 1.134 80 Y CB 1.163 39.767 38.460 0.240 0.000 1.166 80 Y HN 0.597 nan 8.280 nan 0.000 0.464 81 D N -1.158 119.344 120.400 0.170 0.000 2.539 81 D HA 0.040 4.680 4.640 0.000 0.000 0.232 81 D C -0.147 176.172 176.300 0.031 0.000 1.256 81 D CA -0.079 54.020 54.000 0.165 0.000 0.810 81 D CB -0.055 40.834 40.800 0.148 0.000 1.090 81 D HN 0.401 nan 8.370 nan 0.000 0.519 82 D N -0.281 120.003 120.400 -0.194 0.000 3.134 82 D HA 0.132 4.772 4.640 0.000 0.000 0.248 82 D C -0.196 175.977 176.300 -0.213 0.000 1.273 82 D CA -0.095 53.809 54.000 -0.161 0.000 0.904 82 D CB -0.249 40.463 40.800 -0.146 0.000 1.089 82 D HN 0.099 nan 8.370 nan 0.000 0.478 83 Y N -0.651 119.726 120.300 0.128 0.000 2.594 83 Y HA 0.221 4.771 4.550 0.000 0.000 0.283 83 Y C 0.034 176.029 175.900 0.158 0.000 1.140 83 Y CA -0.090 58.089 58.100 0.133 0.000 1.261 83 Y CB 0.007 38.558 38.460 0.151 0.000 1.358 83 Y HN 0.001 nan 8.280 nan 0.000 0.513 84 Y N 3.009 123.433 120.300 0.206 0.000 2.369 84 Y HA 0.344 4.894 4.550 0.000 0.000 0.337 84 Y C -1.934 174.012 175.900 0.076 0.000 0.961 84 Y CA -3.530 54.640 58.100 0.118 0.000 1.186 84 Y CB 1.253 39.772 38.460 0.099 0.000 1.139 84 Y HN -0.050 nan 8.280 nan 0.000 0.494 85 P HA -0.164 nan 4.420 nan 0.000 0.215 85 P C 0.927 178.172 177.300 -0.093 0.000 1.157 85 P CA 1.674 64.696 63.100 -0.131 0.000 0.868 85 P CB 0.509 32.103 31.700 -0.176 0.000 0.788 86 D N -0.930 119.353 120.400 -0.195 0.000 2.218 86 D HA -0.079 4.561 4.640 0.000 0.000 0.204 86 D C 1.404 177.781 176.300 0.128 0.000 0.976 86 D CA 0.967 54.959 54.000 -0.014 0.000 0.853 86 D CB -0.436 40.380 40.800 0.027 0.000 0.939 86 D HN 0.233 nan 8.370 nan 0.000 0.481 87 L N 0.070 121.437 121.223 0.239 0.000 2.741 87 L HA 0.131 4.471 4.340 0.000 0.000 0.237 87 L C 0.736 177.688 176.870 0.136 0.000 1.178 87 L CA -0.316 54.650 54.840 0.210 0.000 0.973 87 L CB 0.122 42.344 42.059 0.273 0.000 1.255 87 L HN -0.216 nan 8.230 nan 0.000 0.498 88 K N 1.146 121.606 120.400 0.099 0.000 2.419 88 K HA 0.168 4.488 4.320 0.000 0.000 0.282 88 K C 1.237 177.872 176.600 0.059 0.000 1.056 88 K CA 0.994 57.323 56.287 0.070 0.000 1.035 88 K CB 0.137 32.660 32.500 0.040 0.000 0.921 88 K HN 0.258 nan 8.250 nan 0.000 0.472 89 G N 4.172 113.009 108.800 0.062 0.000 2.179 89 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 89 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 89 G C 0.644 175.592 174.900 0.080 0.000 0.977 89 G CA 0.418 45.552 45.100 0.057 0.000 0.641 89 G HN 0.738 nan 8.290 nan 0.000 0.533 90 R N -0.802 119.750 120.500 0.085 0.000 2.437 90 R HA 0.397 4.737 4.340 0.000 0.000 0.257 90 R C 0.098 176.426 176.300 0.048 0.000 0.927 90 R CA 0.303 56.452 56.100 0.081 0.000 1.078 90 R CB 1.316 31.649 30.300 0.054 0.000 1.161 90 R HN 0.311 nan 8.270 nan 0.000 0.529 91 V N 1.821 121.761 119.914 0.043 0.000 2.604 91 V HA 0.357 4.477 4.120 0.000 0.000 0.305 91 V C -0.825 175.251 176.094 -0.030 0.000 1.043 91 V CA -0.959 61.275 62.300 -0.110 0.000 0.888 91 V CB 1.568 33.316 31.823 -0.125 0.000 0.995 91 V HN 0.435 nan 8.190 nan 0.000 0.429 92 H N 1.388 120.346 119.070 -0.188 0.000 3.068 92 H HA 0.631 5.187 4.556 0.000 0.000 0.342 92 H C -1.569 173.646 175.328 -0.188 0.000 1.284 92 H CA -0.987 54.978 56.048 -0.139 0.000 1.181 92 H CB 0.654 30.406 29.762 -0.016 0.000 1.898 92 H HN 0.314 nan 8.280 nan 0.000 0.540 93 F N 1.616 121.641 119.950 0.124 0.000 2.495 93 F HA 0.149 4.676 4.527 0.000 0.000 0.365 93 F C 1.906 177.796 175.800 0.150 0.000 1.090 93 F CA 0.684 58.742 58.000 0.096 0.000 1.235 93 F CB 1.396 40.475 39.000 0.132 0.000 1.119 93 F HN 0.884 nan 8.300 nan 0.000 0.562 94 T N -1.704 113.030 114.554 0.299 0.000 2.978 94 T HA -0.037 4.313 4.350 0.000 0.000 0.262 94 T C 1.111 175.935 174.700 0.207 0.000 1.063 94 T CA 0.363 62.617 62.100 0.257 0.000 1.140 94 T CB -0.154 68.881 68.868 0.278 0.000 0.886 94 T HN 0.404 nan 8.240 nan 0.000 0.470 95 S N 2.658 118.479 115.700 0.203 0.000 2.564 95 S HA 0.183 4.653 4.470 0.000 0.000 0.278 95 S C 1.310 175.960 174.600 0.084 0.000 1.333 95 S CA -0.534 57.734 58.200 0.114 0.000 1.048 95 S CB 0.307 63.550 63.200 0.071 0.000 0.900 95 S HN 0.642 nan 8.310 nan 0.000 0.505 96 N N 2.632 121.362 118.700 0.050 0.000 2.412 96 N HA 0.057 4.797 4.740 0.000 0.000 0.184 96 N C -0.572 174.947 175.510 0.016 0.000 1.101 96 N CA 0.180 53.252 53.050 0.037 0.000 0.881 96 N CB 0.057 38.561 38.487 0.028 0.000 0.969 96 N HN 0.476 nan 8.380 nan 0.000 0.459 97 D N 0.001 120.398 120.400 -0.005 0.000 2.472 97 D HA 0.133 4.773 4.640 0.000 0.000 0.248 97 D C 0.320 176.577 176.300 -0.072 0.000 1.271 97 D CA -0.381 53.604 54.000 -0.026 0.000 0.888 97 D CB 0.328 41.117 40.800 -0.019 0.000 1.337 97 D HN 0.024 nan 8.370 nan 0.000 0.526 98 L N 2.737 123.878 121.223 -0.137 0.000 2.093 98 L HA -0.122 4.218 4.340 0.000 0.000 0.208 98 L C 2.062 178.829 176.870 -0.171 0.000 1.085 98 L CA 1.351 56.044 54.840 -0.246 0.000 0.755 98 L CB 0.102 41.786 42.059 -0.624 0.000 0.904 98 L HN 0.148 nan 8.230 nan 0.000 0.435 99 K N -1.161 119.169 120.400 -0.118 0.000 2.360 99 K HA -0.058 4.262 4.320 0.000 0.000 0.201 99 K C 1.500 178.099 176.600 -0.003 0.000 1.046 99 K CA 1.622 57.921 56.287 0.019 0.000 0.945 99 K CB -0.774 31.768 32.500 0.071 0.000 0.750 99 K HN 0.111 nan 8.250 nan 0.000 0.464 100 S N -0.152 115.494 115.700 -0.090 0.000 2.522 100 S HA 0.173 4.643 4.470 0.000 0.000 0.227 100 S C 1.097 175.510 174.600 -0.311 0.000 0.986 100 S CA 0.518 58.637 58.200 -0.136 0.000 0.929 100 S CB 0.061 63.200 63.200 -0.100 0.000 0.769 100 S HN 0.740 nan 8.310 nan 0.000 0.529 101 G N 1.406 109.843 108.800 -0.605 0.000 2.148 101 G HA2 -0.095 3.865 3.960 0.000 0.000 0.120 101 G HA3 -0.095 3.865 3.960 0.000 0.000 0.120 101 G C -0.749 173.522 174.900 -1.049 0.000 1.034 101 G CA -0.319 43.957 45.100 -1.373 0.000 0.710 101 G HN 0.352 nan 8.290 nan 0.000 0.495 102 D N 0.374 120.476 120.400 -0.497 0.000 2.421 102 D HA 0.666 5.306 4.640 0.000 0.000 0.254 102 D C 0.657 177.042 176.300 0.142 0.000 1.238 102 D CA 0.247 54.187 54.000 -0.099 0.000 0.919 102 D CB 0.895 41.676 40.800 -0.032 0.000 1.152 102 D HN 0.438 nan 8.370 nan 0.000 0.552 103 A N 2.517 125.559 122.820 0.371 0.000 2.507 103 A HA 0.311 4.631 4.320 0.000 0.000 0.270 103 A C 0.632 178.636 177.584 0.700 0.000 1.318 103 A CA -0.350 52.007 52.037 0.534 0.000 0.924 103 A CB -0.018 19.288 19.000 0.510 0.000 1.061 103 A HN 0.371 nan 8.150 nan 0.000 0.516 104 S N 0.548 116.502 115.700 0.423 0.000 2.573 104 S HA 0.483 4.953 4.470 0.000 0.000 0.277 104 S C 0.313 174.969 174.600 0.093 0.000 1.346 104 S CA 0.215 58.546 58.200 0.218 0.000 1.034 104 S CB 0.459 63.678 63.200 0.033 0.000 0.879 104 S HN 0.629 nan 8.310 nan 0.000 0.528 105 I N -0.657 119.713 120.570 -0.333 0.000 3.239 105 I HA 0.683 4.853 4.170 0.000 0.000 0.314 105 I C -0.918 174.924 176.117 -0.459 0.000 1.126 105 I CA -1.246 59.741 61.300 -0.522 0.000 0.973 105 I CB 2.234 39.609 38.000 -1.041 0.000 1.252 105 I HN 0.719 nan 8.210 nan 0.000 0.463 106 N N 0.741 119.141 118.700 -0.501 0.000 2.284 106 N HA 0.596 5.336 4.740 0.000 0.000 0.289 106 N C -1.684 173.532 175.510 -0.490 0.000 1.179 106 N CA -0.825 51.978 53.050 -0.411 0.000 0.774 106 N CB 2.937 41.329 38.487 -0.158 0.000 1.548 106 N HN 0.431 nan 8.380 nan 0.000 0.473 107 V N 0.894 120.592 119.914 -0.359 0.000 2.334 107 V HA 0.294 4.414 4.120 0.000 0.000 0.281 107 V C 0.733 176.743 176.094 -0.140 0.000 1.016 107 V CA -0.593 61.552 62.300 -0.258 0.000 0.832 107 V CB 0.552 32.211 31.823 -0.273 0.000 0.999 107 V HN 0.890 nan 8.190 nan 0.000 0.439 108 T N 1.220 115.734 114.554 -0.068 0.000 2.874 108 T HA 0.368 4.718 4.350 0.000 0.000 0.281 108 T C 0.567 175.268 174.700 0.002 0.000 0.994 108 T CA -0.278 61.819 62.100 -0.006 0.000 1.015 108 T CB 0.556 69.463 68.868 0.065 0.000 1.028 108 T HN 0.755 nan 8.240 nan 0.000 0.523 109 N N 0.214 118.918 118.700 0.008 0.000 2.688 109 N HA -0.144 4.596 4.740 0.000 0.000 0.258 109 N C -0.538 174.978 175.510 0.011 0.000 1.016 109 N CA 0.232 53.289 53.050 0.011 0.000 0.747 109 N CB -1.747 36.751 38.487 0.019 0.000 0.895 109 N HN 0.715 nan 8.380 nan 0.000 0.543 110 L N 0.104 121.327 121.223 0.001 0.000 2.499 110 L HA 0.054 4.394 4.340 0.000 0.000 0.281 110 L C 1.275 178.157 176.870 0.019 0.000 1.234 110 L CA 0.635 55.478 54.840 0.005 0.000 0.839 110 L CB 0.399 42.452 42.059 -0.010 0.000 1.104 110 L HN 0.495 nan 8.230 nan 0.000 0.500 111 Q N 1.485 121.305 119.800 0.033 0.000 2.687 111 Q HA 0.391 4.731 4.340 0.000 0.000 0.305 111 Q C 0.206 176.234 176.000 0.047 0.000 1.006 111 Q CA -0.998 54.827 55.803 0.037 0.000 0.763 111 Q CB 1.400 30.161 28.738 0.038 0.000 1.506 111 Q HN 0.391 nan 8.270 nan 0.000 0.459 112 L N 0.656 121.905 121.223 0.042 0.000 2.217 112 L HA -0.117 4.223 4.340 0.000 0.000 0.211 112 L C 2.267 179.172 176.870 0.058 0.000 1.107 112 L CA 1.627 56.494 54.840 0.045 0.000 0.783 112 L CB -0.290 41.790 42.059 0.035 0.000 0.919 112 L HN 0.829 nan 8.230 nan 0.000 0.442 113 S N -1.447 114.290 115.700 0.061 0.000 2.474 113 S HA -0.135 4.335 4.470 0.000 0.000 0.235 113 S C 1.233 175.895 174.600 0.103 0.000 0.997 113 S CA 0.895 59.139 58.200 0.074 0.000 0.949 113 S CB -0.329 62.912 63.200 0.069 0.000 0.766 113 S HN 0.381 nan 8.310 nan 0.000 0.517 114 D N 1.287 121.757 120.400 0.116 0.000 2.349 114 D HA 0.241 4.881 4.640 0.000 0.000 0.224 114 D C 0.360 176.783 176.300 0.205 0.000 1.029 114 D CA 0.029 54.133 54.000 0.173 0.000 0.879 114 D CB -0.250 40.646 40.800 0.160 0.000 0.906 114 D HN 0.466 nan 8.370 nan 0.000 0.528 115 I N 0.877 121.529 120.570 0.136 0.000 2.683 115 I HA 0.258 4.428 4.170 0.000 0.000 0.286 115 I C 1.311 177.498 176.117 0.117 0.000 1.175 115 I CA 0.540 61.920 61.300 0.135 0.000 1.429 115 I CB 0.645 38.698 38.000 0.088 0.000 1.371 115 I HN -0.007 nan 8.210 nan 0.000 0.569 116 G N 3.930 112.822 108.800 0.153 0.000 2.323 116 G HA2 0.202 4.162 3.960 0.000 0.000 0.291 116 G HA3 0.202 4.162 3.960 0.000 0.000 0.291 116 G C -1.270 173.693 174.900 0.105 0.000 1.278 116 G CA -0.706 44.428 45.100 0.057 0.000 0.860 116 G HN 0.370 nan 8.290 nan 0.000 0.504 117 T N 1.029 115.570 114.554 -0.022 0.000 2.749 117 T HA 0.585 4.935 4.350 0.000 0.000 0.287 117 T C -1.144 173.472 174.700 -0.139 0.000 0.970 117 T CA 0.126 62.192 62.100 -0.058 0.000 0.980 117 T CB 0.692 69.508 68.868 -0.086 0.000 0.924 117 T HN 0.342 nan 8.240 nan 0.000 0.456 118 Y N 2.074 122.328 120.300 -0.076 0.000 2.330 118 Y HA 0.464 5.014 4.550 0.000 0.000 0.336 118 Y C 0.629 176.573 175.900 0.074 0.000 1.036 118 Y CA -0.852 57.279 58.100 0.052 0.000 1.125 118 Y CB 1.481 40.012 38.460 0.119 0.000 1.194 118 Y HN 0.488 nan 8.280 nan 0.000 0.469 119 Q N 2.777 122.671 119.800 0.157 0.000 2.330 119 Q HA 0.459 4.799 4.340 0.000 0.000 0.269 119 Q C -1.573 174.179 176.000 -0.413 0.000 1.022 119 Q CA -0.724 55.018 55.803 -0.101 0.000 0.796 119 Q CB 1.694 30.359 28.738 -0.123 0.000 1.271 119 Q HN 0.855 nan 8.270 nan 0.000 0.450 120 c N 4.940 123.038 118.600 -0.837 0.000 2.273 120 c HA 0.524 5.094 4.570 0.000 0.000 0.328 120 c C -0.774 172.955 174.090 -0.601 0.000 1.275 120 c CA -0.360 55.216 56.329 -1.255 0.000 1.704 120 c CB -0.409 41.183 42.510 -1.529 0.000 2.326 120 c HN 0.763 nan 8.230 nan 0.000 0.517 121 K N 5.051 125.172 120.400 -0.464 0.000 2.339 121 K HA 0.600 4.920 4.320 0.000 0.000 0.264 121 K C -1.124 175.310 176.600 -0.276 0.000 0.986 121 K CA -0.424 55.690 56.287 -0.288 0.000 0.866 121 K CB 1.853 34.233 32.500 -0.199 0.000 1.103 121 K HN 0.527 nan 8.250 nan 0.000 0.441 122 V N 4.065 123.807 119.914 -0.286 0.000 2.357 122 V HA 0.313 4.433 4.120 0.000 0.000 0.284 122 V C -0.404 175.530 176.094 -0.267 0.000 1.018 122 V CA -0.803 61.275 62.300 -0.369 0.000 0.841 122 V CB 1.198 32.668 31.823 -0.587 0.000 0.991 122 V HN 0.655 nan 8.190 nan 0.000 0.437 123 K N 3.730 124.000 120.400 -0.216 0.000 2.259 123 K HA 0.705 5.025 4.320 0.000 0.000 0.252 123 K C -0.646 175.880 176.600 -0.123 0.000 0.936 123 K CA -0.862 55.341 56.287 -0.139 0.000 0.810 123 K CB 2.306 34.752 32.500 -0.090 0.000 1.143 123 K HN 0.530 nan 8.250 nan 0.000 0.427 124 K N 2.094 122.445 120.400 -0.083 0.000 2.793 124 K HA 0.252 4.572 4.320 0.000 0.000 0.269 124 K C -1.268 175.319 176.600 -0.023 0.000 1.124 124 K CA -0.307 55.956 56.287 -0.041 0.000 1.074 124 K CB 1.188 33.672 32.500 -0.027 0.000 1.322 124 K HN 0.818 nan 8.250 nan 0.000 0.532 125 A N 3.842 126.651 122.820 -0.019 0.000 2.561 125 A HA 0.141 4.461 4.320 0.000 0.000 0.234 125 A C -1.500 176.080 177.584 -0.008 0.000 1.055 125 A CA -0.598 51.430 52.037 -0.016 0.000 0.756 125 A CB -0.071 18.921 19.000 -0.013 0.000 0.986 125 A HN 0.591 nan 8.150 nan 0.000 0.505 126 P HA 0.017 nan 4.420 nan 0.000 0.245 126 P C 0.840 178.128 177.300 -0.019 0.000 1.212 126 P CA 0.836 63.928 63.100 -0.013 0.000 0.774 126 P CB -0.272 31.422 31.700 -0.009 0.000 0.999 127 G N 0.610 109.399 108.800 -0.019 0.000 2.340 127 G HA2 0.341 4.301 3.960 0.000 0.000 0.245 127 G HA3 0.341 4.301 3.960 0.000 0.000 0.245 127 G C -0.405 174.466 174.900 -0.048 0.000 1.294 127 G CA 0.101 45.186 45.100 -0.026 0.000 0.896 127 G HN 0.061 nan 8.290 nan 0.000 0.522 128 V N 0.643 120.527 119.914 -0.050 0.000 2.888 128 V HA 0.878 4.998 4.120 0.000 0.000 0.309 128 V C 0.020 176.072 176.094 -0.070 0.000 1.114 128 V CA -0.665 61.592 62.300 -0.071 0.000 0.940 128 V CB 1.316 33.102 31.823 -0.061 0.000 1.021 128 V HN 1.408 nan 8.190 nan 0.000 0.426 129 A N 3.479 126.240 122.820 -0.097 0.000 2.574 129 A HA 0.943 5.263 4.320 0.000 0.000 0.297 129 A C -1.067 176.444 177.584 -0.122 0.000 1.062 129 A CA -0.526 51.458 52.037 -0.087 0.000 0.686 129 A CB 2.020 20.981 19.000 -0.064 0.000 1.285 129 A HN 1.414 nan 8.150 nan 0.000 0.403 130 N N 0.926 119.561 118.700 -0.108 0.000 2.242 130 N HA 0.603 5.343 4.740 0.000 0.000 0.292 130 N C -1.154 174.282 175.510 -0.125 0.000 1.125 130 N CA -0.722 52.242 53.050 -0.144 0.000 0.783 130 N CB 2.038 40.442 38.487 -0.139 0.000 1.558 130 N HN 0.574 nan 8.380 nan 0.000 0.472 131 K N 1.486 121.782 120.400 -0.173 0.000 2.324 131 K HA 0.369 4.689 4.320 0.000 0.000 0.253 131 K C -1.202 175.314 176.600 -0.140 0.000 0.932 131 K CA -0.714 55.495 56.287 -0.129 0.000 0.799 131 K CB 1.102 33.529 32.500 -0.122 0.000 1.154 131 K HN 0.620 nan 8.250 nan 0.000 0.425 132 K N 4.329 124.676 120.400 -0.088 0.000 2.185 132 K HA 0.459 4.779 4.320 0.000 0.000 0.269 132 K C -0.548 175.981 176.600 -0.119 0.000 0.987 132 K CA -0.547 55.663 56.287 -0.130 0.000 0.865 132 K CB 1.335 33.750 32.500 -0.142 0.000 1.090 132 K HN 0.472 nan 8.250 nan 0.000 0.450 133 I N 3.229 123.732 120.570 -0.111 0.000 2.418 133 I HA 0.199 4.369 4.170 0.000 0.000 0.287 133 I C -0.771 175.275 176.117 -0.117 0.000 1.008 133 I CA -0.908 60.368 61.300 -0.040 0.000 1.104 133 I CB 1.452 39.504 38.000 0.086 0.000 1.264 133 I HN 0.552 nan 8.210 nan 0.000 0.438 134 H N 5.586 124.718 119.070 0.103 0.000 2.594 134 H HA 0.419 4.975 4.556 0.000 0.000 0.304 134 H C -0.371 175.011 175.328 0.090 0.000 1.068 134 H CA -0.424 55.687 56.048 0.106 0.000 1.308 134 H CB 1.314 31.115 29.762 0.065 0.000 1.409 134 H HN 0.382 nan 8.280 nan 0.000 0.460 135 L N 0.000 121.350 121.223 0.211 0.000 2.949 135 L HA 0.000 4.340 4.340 0.000 0.000 0.249 135 L CA 0.000 54.911 54.840 0.118 0.000 0.813 135 L CB 0.000 42.094 42.059 0.059 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502