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 1rhp_1_D DATA FIRST_RESID 7 DATA SEQUENCE DLQcLcVKTT SQVRPRHITS LEVIKAGPHc PTAQLIATLK NGRKIcLDLQ DATA SEQUENCE APLYKKIIKK LLES 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.311 176.300 0.018 0.000 2.045 7 D CA 0.000 54.009 54.000 0.014 0.000 0.868 7 D CB 0.000 40.807 40.800 0.011 0.000 0.688 8 L N 1.589 122.829 121.223 0.028 0.000 2.319 8 L HA 0.680 5.020 4.340 0.000 0.000 0.267 8 L C 0.525 177.420 176.870 0.041 0.000 1.011 8 L CA -0.645 54.216 54.840 0.035 0.000 0.818 8 L CB 1.520 43.607 42.059 0.047 0.000 1.316 8 L HN 0.440 nan 8.230 nan 0.000 0.432 9 Q N -0.601 119.222 119.800 0.039 0.000 2.990 9 Q HA 0.627 4.968 4.340 0.000 0.000 0.255 9 Q C -1.060 174.973 176.000 0.055 0.000 1.040 9 Q CA -0.944 54.881 55.803 0.037 0.000 0.897 9 Q CB 0.972 29.722 28.738 0.021 0.000 1.429 9 Q HN 0.514 nan 8.270 nan 0.000 0.497 10 c N 1.136 119.763 118.600 0.045 0.000 2.637 10 c HA 0.088 4.658 4.570 0.000 0.000 0.418 10 c C 1.742 175.854 174.090 0.037 0.000 1.319 10 c CA -0.456 55.907 56.329 0.056 0.000 1.949 10 c CB -0.331 42.201 42.510 0.036 0.000 2.639 10 c HN 0.817 nan 8.230 nan 0.000 0.594 11 L N 3.252 124.495 121.223 0.034 0.000 2.141 11 L HA 0.044 4.384 4.340 0.000 0.000 0.209 11 L C 1.105 177.980 176.870 0.009 0.000 1.094 11 L CA 1.657 56.504 54.840 0.012 0.000 0.763 11 L CB -0.297 41.760 42.059 -0.003 0.000 0.908 11 L HN 0.776 nan 8.230 nan 0.000 0.437 12 c N -1.385 117.222 118.600 0.012 0.000 2.452 12 c HA 0.393 4.964 4.570 0.000 0.000 0.379 12 c C 1.442 175.537 174.090 0.007 0.000 1.275 12 c CA -0.633 55.700 56.329 0.007 0.000 2.056 12 c CB 1.023 43.536 42.510 0.005 0.000 2.506 12 c HN 0.237 nan 8.230 nan 0.000 0.560 13 V N 2.519 122.435 119.914 0.004 0.000 3.337 13 V HA 0.318 4.438 4.120 0.000 0.000 0.307 13 V C 0.176 176.271 176.094 0.002 0.000 1.505 13 V CA 0.643 62.945 62.300 0.004 0.000 1.072 13 V CB -0.647 31.178 31.823 0.003 0.000 0.929 13 V HN 1.012 nan 8.190 nan 0.000 0.455 14 K N -1.154 119.247 120.400 0.002 0.000 2.672 14 K HA 0.583 4.903 4.320 0.000 0.000 0.295 14 K C -1.264 175.337 176.600 0.002 0.000 1.042 14 K CA -0.558 55.730 56.287 0.002 0.000 0.869 14 K CB 2.303 34.804 32.500 0.002 0.000 1.541 14 K HN 0.011 nan 8.250 nan 0.000 0.396 15 T N 0.454 115.010 114.554 0.003 0.000 2.896 15 T HA 0.459 4.809 4.350 0.000 0.000 0.297 15 T C -1.266 173.437 174.700 0.006 0.000 1.108 15 T CA -0.602 61.501 62.100 0.005 0.000 1.004 15 T CB 1.936 70.808 68.868 0.006 0.000 1.159 15 T HN 0.453 nan 8.240 nan 0.000 0.499 16 T N 1.611 116.170 114.554 0.009 0.000 2.779 16 T HA 0.428 4.778 4.350 0.000 0.000 0.280 16 T C 1.079 175.788 174.700 0.015 0.000 0.987 16 T CA -0.680 61.425 62.100 0.009 0.000 0.966 16 T CB 1.320 70.193 68.868 0.008 0.000 0.933 16 T HN 0.627 nan 8.240 nan 0.000 0.442 17 S N 2.537 118.245 115.700 0.012 0.000 2.506 17 S HA 0.114 4.584 4.470 0.000 0.000 0.230 17 S C 0.660 175.268 174.600 0.013 0.000 1.066 17 S CA -0.268 57.941 58.200 0.016 0.000 0.940 17 S CB -0.057 63.150 63.200 0.013 0.000 0.818 17 S HN 0.634 nan 8.310 nan 0.000 0.518 18 Q N 1.625 121.428 119.800 0.005 0.000 2.323 18 Q HA 0.552 4.892 4.340 0.000 0.000 0.257 18 Q C -1.343 174.656 176.000 -0.001 0.000 1.022 18 Q CA -0.153 55.650 55.803 0.000 0.000 0.919 18 Q CB 1.449 30.182 28.738 -0.008 0.000 1.220 18 Q HN 0.286 nan 8.270 nan 0.000 0.427 19 V N 3.802 123.720 119.914 0.007 0.000 2.760 19 V HA 0.466 4.586 4.120 0.000 0.000 0.309 19 V C -1.481 174.624 176.094 0.018 0.000 1.077 19 V CA -0.911 61.394 62.300 0.009 0.000 0.910 19 V CB 2.135 33.974 31.823 0.027 0.000 1.008 19 V HN 0.688 nan 8.190 nan 0.000 0.424 20 R N 7.783 128.293 120.500 0.016 0.000 2.205 20 R HA 0.423 4.763 4.340 0.000 0.000 0.342 20 R C -1.784 174.591 176.300 0.125 0.000 1.058 20 R CA -2.151 53.988 56.100 0.066 0.000 0.904 20 R CB 0.709 31.049 30.300 0.067 0.000 1.089 20 R HN 0.556 nan 8.270 nan 0.000 0.471 21 P HA -0.212 nan 4.420 nan 0.000 0.216 21 P C 0.017 177.359 177.300 0.069 0.000 1.150 21 P CA 1.117 64.258 63.100 0.068 0.000 0.843 21 P CB 0.321 32.046 31.700 0.043 0.000 0.787 22 R N -0.135 120.405 120.500 0.068 0.000 2.235 22 R HA 0.165 4.505 4.340 0.000 0.000 0.338 22 R C -0.377 175.933 176.300 0.018 0.000 1.087 22 R CA -0.027 56.078 56.100 0.009 0.000 0.948 22 R CB -1.152 29.131 30.300 -0.028 0.000 1.099 22 R HN 0.253 nan 8.270 nan 0.000 0.483 23 H N 1.338 120.413 119.070 0.008 0.000 1.834 23 H HA 0.176 4.732 4.556 0.000 0.000 0.119 23 H C -0.299 175.034 175.328 0.008 0.000 0.995 23 H CA -0.207 55.845 56.048 0.007 0.000 0.440 23 H CB -0.126 29.640 29.762 0.007 0.000 0.377 23 H HN 0.404 nan 8.280 nan 0.000 0.238 24 I N 0.842 121.467 120.570 0.092 0.000 2.519 24 I HA 0.104 4.274 4.170 0.000 0.000 0.287 24 I C 0.866 177.000 176.117 0.028 0.000 1.047 24 I CA 0.530 61.866 61.300 0.060 0.000 1.381 24 I CB 1.627 39.661 38.000 0.057 0.000 1.417 24 I HN 0.211 nan 8.210 nan 0.000 0.540 25 T N 2.147 116.715 114.554 0.024 0.000 3.085 25 T HA 0.056 4.406 4.350 0.000 0.000 0.241 25 T C 0.514 175.222 174.700 0.013 0.000 0.988 25 T CA 0.202 62.309 62.100 0.012 0.000 1.117 25 T CB 0.402 69.276 68.868 0.010 0.000 0.978 25 T HN 0.570 nan 8.240 nan 0.000 0.454 26 S N 0.030 115.739 115.700 0.015 0.000 2.638 26 S HA 0.816 5.286 4.470 0.000 0.000 0.302 26 S C -1.947 172.664 174.600 0.017 0.000 1.096 26 S CA -0.685 57.522 58.200 0.013 0.000 0.953 26 S CB 1.417 64.622 63.200 0.007 0.000 1.107 26 S HN 0.263 nan 8.310 nan 0.000 0.503 27 L N 3.076 124.308 121.223 0.015 0.000 2.580 27 L HA 0.528 4.868 4.340 0.000 0.000 0.266 27 L C -0.982 175.892 176.870 0.006 0.000 0.955 27 L CA -0.168 54.682 54.840 0.017 0.000 0.886 27 L CB 1.618 43.697 42.059 0.032 0.000 1.263 27 L HN 0.830 nan 8.230 nan 0.000 0.406 28 E N 4.018 124.215 120.200 -0.005 0.000 2.202 28 E HA 0.691 5.041 4.350 0.000 0.000 0.272 28 E C -1.513 175.073 176.600 -0.024 0.000 0.951 28 E CA -1.016 55.376 56.400 -0.014 0.000 0.813 28 E CB 2.435 32.122 29.700 -0.021 0.000 1.151 28 E HN 0.325 nan 8.360 nan 0.000 0.398 29 V N 4.193 124.091 119.914 -0.027 0.000 2.409 29 V HA 0.362 4.482 4.120 0.000 0.000 0.291 29 V C -0.320 175.758 176.094 -0.028 0.000 1.020 29 V CA -0.624 61.653 62.300 -0.038 0.000 0.848 29 V CB 0.998 32.797 31.823 -0.040 0.000 0.990 29 V HN 0.627 nan 8.190 nan 0.000 0.430 30 I N 5.466 126.024 120.570 -0.020 0.000 2.389 30 I HA 0.440 4.610 4.170 0.000 0.000 0.288 30 I C 0.353 176.513 176.117 0.071 0.000 0.999 30 I CA -0.805 60.490 61.300 -0.007 0.000 1.129 30 I CB 1.604 39.563 38.000 -0.067 0.000 1.288 30 I HN 0.653 nan 8.210 nan 0.000 0.444 31 K N 5.237 125.690 120.400 0.090 0.000 2.286 31 K HA 0.531 4.851 4.320 0.000 0.000 0.256 31 K C -0.004 176.685 176.600 0.149 0.000 0.999 31 K CA -0.463 55.878 56.287 0.090 0.000 0.908 31 K CB 0.748 33.285 32.500 0.062 0.000 0.981 31 K HN 0.609 nan 8.250 nan 0.000 0.500 32 A N 0.940 123.774 122.820 0.023 0.000 2.388 32 A HA 0.553 4.873 4.320 0.000 0.000 0.257 32 A C 0.373 177.849 177.584 -0.180 0.000 1.095 32 A CA 0.399 52.378 52.037 -0.097 0.000 0.791 32 A CB 0.144 19.101 19.000 -0.072 0.000 1.029 32 A HN 0.961 nan 8.150 nan 0.000 0.489 33 G N 0.516 109.062 108.800 -0.424 0.000 2.490 33 G HA2 0.531 4.491 3.960 0.000 0.000 0.308 33 G HA3 0.531 4.491 3.960 0.000 0.000 0.308 33 G C -2.395 172.291 174.900 -0.356 0.000 1.286 33 G CA 0.158 45.073 45.100 -0.308 0.000 0.825 33 G HN 0.354 nan 8.290 nan 0.000 0.479 34 P HA -0.199 nan 4.420 nan 0.000 0.220 34 P C 1.187 178.437 177.300 -0.084 0.000 1.144 34 P CA 1.848 64.885 63.100 -0.104 0.000 0.800 34 P CB -0.325 31.359 31.700 -0.028 0.000 0.772 35 H N -1.502 117.564 119.070 -0.007 0.000 2.389 35 H HA 0.081 4.637 4.556 0.000 0.000 0.299 35 H C 0.752 176.075 175.328 -0.008 0.000 1.081 35 H CA 0.597 56.640 56.048 -0.007 0.000 1.345 35 H CB -0.785 28.972 29.762 -0.008 0.000 1.393 35 H HN 0.152 nan 8.280 nan 0.000 0.520 36 c N 2.229 120.680 118.600 -0.249 0.000 3.218 36 c HA 0.148 4.718 4.570 0.000 0.000 0.420 36 c C -1.870 172.107 174.090 -0.189 0.000 0.987 36 c CA -0.972 55.289 56.329 -0.114 0.000 1.196 36 c CB 1.726 44.267 42.510 0.052 0.000 1.576 36 c HN 0.139 nan 8.230 nan 0.000 0.594 37 P HA 0.014 nan 4.420 nan 0.000 0.236 37 P C 0.466 177.724 177.300 -0.070 0.000 1.172 37 P CA 1.179 64.223 63.100 -0.094 0.000 0.759 37 P CB 0.085 31.749 31.700 -0.059 0.000 0.843 38 T N -0.909 113.613 114.554 -0.054 0.000 2.885 38 T HA 0.610 4.960 4.350 0.000 0.000 0.285 38 T C -0.247 174.446 174.700 -0.011 0.000 1.019 38 T CA -0.728 61.354 62.100 -0.029 0.000 1.010 38 T CB 1.316 70.174 68.868 -0.017 0.000 1.022 38 T HN 0.010 nan 8.240 nan 0.000 0.466 39 A N 3.247 126.059 122.820 -0.014 0.000 2.429 39 A HA 0.532 4.852 4.320 0.000 0.000 0.242 39 A C -0.020 177.561 177.584 -0.005 0.000 1.088 39 A CA 0.030 52.064 52.037 -0.006 0.000 0.784 39 A CB 0.126 19.101 19.000 -0.042 0.000 1.038 39 A HN 0.856 nan 8.150 nan 0.000 0.501 40 Q N -0.957 118.840 119.800 -0.004 0.000 2.389 40 Q HA 0.621 4.961 4.340 0.000 0.000 0.277 40 Q C -1.984 173.989 176.000 -0.044 0.000 1.082 40 Q CA -0.605 55.189 55.803 -0.015 0.000 0.810 40 Q CB 2.275 31.020 28.738 0.012 0.000 1.374 40 Q HN 0.518 nan 8.270 nan 0.000 0.422 41 L N 2.751 123.942 121.223 -0.052 0.000 2.372 41 L HA 0.540 4.880 4.340 0.000 0.000 0.274 41 L C -1.242 175.612 176.870 -0.026 0.000 0.988 41 L CA 0.035 54.841 54.840 -0.057 0.000 0.833 41 L CB 1.671 43.672 42.059 -0.096 0.000 1.236 41 L HN 0.536 nan 8.230 nan 0.000 0.410 42 I N 3.154 123.714 120.570 -0.016 0.000 2.411 42 I HA 0.644 4.814 4.170 0.000 0.000 0.284 42 I C -0.042 176.076 176.117 0.002 0.000 1.012 42 I CA -0.506 60.790 61.300 -0.007 0.000 1.119 42 I CB 1.809 39.802 38.000 -0.011 0.000 1.261 42 I HN 0.646 nan 8.210 nan 0.000 0.448 43 A N 4.465 127.292 122.820 0.011 0.000 2.249 43 A HA 0.642 4.962 4.320 0.000 0.000 0.314 43 A C 0.023 177.620 177.584 0.021 0.000 1.290 43 A CA -0.398 51.652 52.037 0.021 0.000 0.893 43 A CB 0.378 19.397 19.000 0.032 0.000 1.165 43 A HN 0.607 nan 8.150 nan 0.000 0.530 44 T N 3.827 118.393 114.554 0.020 0.000 2.749 44 T HA 0.366 4.716 4.350 0.000 0.000 0.295 44 T C 0.305 175.025 174.700 0.033 0.000 0.936 44 T CA 0.112 62.224 62.100 0.021 0.000 1.060 44 T CB 0.242 69.119 68.868 0.015 0.000 0.904 44 T HN 0.487 nan 8.240 nan 0.000 0.500 45 L N 3.229 124.475 121.223 0.039 0.000 2.490 45 L HA 0.363 4.703 4.340 0.000 0.000 0.245 45 L C 1.804 178.713 176.870 0.066 0.000 1.185 45 L CA 0.125 55.005 54.840 0.065 0.000 0.813 45 L CB 0.446 42.539 42.059 0.056 0.000 1.233 45 L HN 0.551 nan 8.230 nan 0.000 0.489 46 K N 0.062 120.523 120.400 0.102 0.000 2.103 46 K HA -0.124 4.196 4.320 0.000 0.000 0.207 46 K C 0.639 177.273 176.600 0.057 0.000 1.048 46 K CA 1.707 58.037 56.287 0.072 0.000 0.930 46 K CB -0.111 32.444 32.500 0.092 0.000 0.716 46 K HN 0.571 nan 8.250 nan 0.000 0.444 47 N N -0.010 118.727 118.700 0.062 0.000 2.416 47 N HA 0.065 4.805 4.740 0.000 0.000 0.215 47 N C 0.596 176.121 175.510 0.025 0.000 1.208 47 N CA 0.713 53.787 53.050 0.039 0.000 0.834 47 N CB 0.406 38.913 38.487 0.032 0.000 1.072 47 N HN 0.281 nan 8.380 nan 0.000 0.472 48 G N 0.158 108.972 108.800 0.024 0.000 2.186 48 G HA2 -0.408 3.552 3.960 0.000 0.000 0.266 48 G HA3 -0.408 3.552 3.960 0.000 0.000 0.266 48 G C 0.401 175.309 174.900 0.013 0.000 0.982 48 G CA 0.364 45.474 45.100 0.015 0.000 0.670 48 G HN 0.459 nan 8.290 nan 0.000 0.533 49 R N 0.600 121.109 120.500 0.015 0.000 2.543 49 R HA 0.534 4.874 4.340 0.000 0.000 0.277 49 R C 0.232 176.538 176.300 0.011 0.000 1.074 49 R CA 0.076 56.182 56.100 0.010 0.000 1.076 49 R CB 0.455 30.759 30.300 0.007 0.000 0.993 49 R HN 0.055 nan 8.270 nan 0.000 0.459 50 K N 5.328 125.732 120.400 0.006 0.000 2.274 50 K HA 0.377 4.697 4.320 0.000 0.000 0.262 50 K C -0.268 176.335 176.600 0.005 0.000 0.961 50 K CA -0.492 55.798 56.287 0.006 0.000 0.833 50 K CB 1.335 33.836 32.500 0.002 0.000 1.102 50 K HN 0.662 nan 8.250 nan 0.000 0.436 51 I N -1.810 118.764 120.570 0.007 0.000 2.957 51 I HA 0.614 4.784 4.170 0.000 0.000 0.310 51 I C -0.498 175.622 176.117 0.005 0.000 1.063 51 I CA -0.987 60.316 61.300 0.006 0.000 1.033 51 I CB 2.014 40.019 38.000 0.008 0.000 1.230 51 I HN 0.316 nan 8.210 nan 0.000 0.447 52 c N 2.665 121.267 118.600 0.004 0.000 2.562 52 c HA 0.786 5.356 4.570 0.000 0.000 0.332 52 c C 0.023 174.115 174.090 0.004 0.000 1.201 52 c CA -0.495 55.834 56.329 0.000 0.000 1.803 52 c CB 1.543 44.052 42.510 -0.002 0.000 2.328 52 c HN 0.611 nan 8.230 nan 0.000 0.500 53 L N 0.715 121.938 121.223 -0.000 0.000 2.301 53 L HA 0.502 4.842 4.340 0.000 0.000 0.264 53 L C -0.699 176.171 176.870 0.000 0.000 1.016 53 L CA -0.455 54.392 54.840 0.012 0.000 0.821 53 L CB 1.274 43.353 42.059 0.033 0.000 1.346 53 L HN 0.588 nan 8.230 nan 0.000 0.429 54 D N 0.632 121.043 120.400 0.018 0.000 2.348 54 D HA 0.125 4.765 4.640 0.000 0.000 0.253 54 D C 0.776 177.076 176.300 -0.001 0.000 1.161 54 D CA -0.406 53.601 54.000 0.010 0.000 0.876 54 D CB 1.335 42.151 40.800 0.026 0.000 1.160 54 D HN 0.457 nan 8.370 nan 0.000 0.459 55 L N 3.351 124.550 121.223 -0.040 0.000 2.456 55 L HA -0.153 4.187 4.340 0.000 0.000 0.225 55 L C 0.703 177.560 176.870 -0.022 0.000 1.142 55 L CA 1.850 56.635 54.840 -0.091 0.000 0.796 55 L CB -0.334 41.684 42.059 -0.069 0.000 0.920 55 L HN 0.515 nan 8.230 nan 0.000 0.446 56 Q N -0.167 119.669 119.800 0.061 0.000 2.135 56 Q HA 0.514 4.854 4.340 0.000 0.000 0.222 56 Q C 0.299 176.398 176.000 0.166 0.000 0.808 56 Q CA 0.494 56.373 55.803 0.126 0.000 1.049 56 Q CB 0.562 29.341 28.738 0.069 0.000 1.168 56 Q HN 0.475 nan 8.270 nan 0.000 0.483 57 A N 1.508 124.448 122.820 0.199 0.000 2.332 57 A HA 0.383 4.704 4.320 0.000 0.000 0.258 57 A C -1.352 176.315 177.584 0.139 0.000 1.087 57 A CA -1.067 51.061 52.037 0.151 0.000 0.802 57 A CB 0.072 19.154 19.000 0.138 0.000 1.042 57 A HN 0.055 nan 8.150 nan 0.000 0.489 58 P HA -0.205 nan 4.420 nan 0.000 0.215 58 P C 1.604 178.871 177.300 -0.056 0.000 1.157 58 P CA 1.328 64.408 63.100 -0.034 0.000 0.874 58 P CB -0.244 31.444 31.700 -0.020 0.000 0.790 59 L N -0.898 120.343 121.223 0.031 0.000 2.184 59 L HA -0.275 4.065 4.340 0.000 0.000 0.236 59 L C 2.925 179.839 176.870 0.073 0.000 1.120 59 L CA 2.663 57.540 54.840 0.061 0.000 0.844 59 L CB -1.907 40.216 42.059 0.108 0.000 0.932 59 L HN 0.113 nan 8.230 nan 0.000 0.450 60 Y N -1.182 119.124 120.300 0.009 0.000 2.544 60 Y HA 0.057 4.608 4.550 0.000 0.000 0.286 60 Y C 2.182 178.087 175.900 0.008 0.000 1.141 60 Y CA 0.236 58.341 58.100 0.009 0.000 1.299 60 Y CB -0.527 37.938 38.460 0.009 0.000 1.030 60 Y HN -0.041 nan 8.280 nan 0.000 0.543 61 K N 1.218 121.257 120.400 -0.603 0.000 2.057 61 K HA -0.072 4.248 4.320 0.000 0.000 0.206 61 K C 1.944 178.438 176.600 -0.176 0.000 1.050 61 K CA 1.701 57.713 56.287 -0.458 0.000 0.935 61 K CB -0.101 32.138 32.500 -0.436 0.000 0.715 61 K HN 0.262 nan 8.250 nan 0.000 0.439 62 K N 0.561 120.895 120.400 -0.110 0.000 1.991 62 K HA -0.007 4.314 4.320 0.000 0.000 0.207 62 K C 2.059 178.650 176.600 -0.015 0.000 1.045 62 K CA 1.297 57.556 56.287 -0.047 0.000 0.937 62 K CB -0.222 32.264 32.500 -0.024 0.000 0.720 62 K HN -0.010 nan 8.250 nan 0.000 0.438 63 I N 1.352 121.930 120.570 0.014 0.000 2.143 63 I HA -0.373 3.797 4.170 0.000 0.000 0.245 63 I C 2.152 178.297 176.117 0.047 0.000 1.068 63 I CA 1.601 62.928 61.300 0.046 0.000 1.326 63 I CB -0.326 37.727 38.000 0.087 0.000 1.028 63 I HN 0.215 nan 8.210 nan 0.000 0.412 64 I N -0.047 120.557 120.570 0.058 0.000 2.546 64 I HA -0.217 3.953 4.170 0.000 0.000 0.255 64 I C 2.344 178.476 176.117 0.025 0.000 1.163 64 I CA 1.037 62.370 61.300 0.056 0.000 1.457 64 I CB -0.357 37.696 38.000 0.089 0.000 1.092 64 I HN 0.207 nan 8.210 nan 0.000 0.434 65 K N 1.428 121.831 120.400 0.006 0.000 2.001 65 K HA -0.119 4.201 4.320 0.000 0.000 0.208 65 K C 2.020 178.621 176.600 0.002 0.000 1.048 65 K CA 1.232 57.518 56.287 -0.002 0.000 0.932 65 K CB -0.106 32.385 32.500 -0.015 0.000 0.715 65 K HN 0.249 nan 8.250 nan 0.000 0.437 66 K N 0.774 121.175 120.400 0.002 0.000 2.280 66 K HA -0.081 4.240 4.320 0.000 0.000 0.202 66 K C 1.920 178.522 176.600 0.004 0.000 1.047 66 K CA 0.927 57.215 56.287 0.002 0.000 0.942 66 K CB -0.051 32.452 32.500 0.004 0.000 0.739 66 K HN 0.130 nan 8.250 nan 0.000 0.457 67 L N 0.195 121.424 121.223 0.011 0.000 2.446 67 L HA -0.042 4.298 4.340 0.000 0.000 0.219 67 L C 1.782 178.658 176.870 0.010 0.000 1.116 67 L CA 0.037 54.884 54.840 0.012 0.000 0.844 67 L CB -0.002 42.069 42.059 0.021 0.000 0.970 67 L HN 0.053 nan 8.230 nan 0.000 0.457 68 L N -0.419 120.810 121.223 0.010 0.000 2.127 68 L HA 0.026 4.366 4.340 0.000 0.000 0.203 68 L C 0.686 177.558 176.870 0.003 0.000 1.080 68 L CA 1.136 55.981 54.840 0.008 0.000 0.768 68 L CB -0.290 41.775 42.059 0.009 0.000 0.924 68 L HN 0.082 nan 8.230 nan 0.000 0.444 69 E N -0.593 119.608 120.200 0.001 0.000 2.152 69 E HA 0.504 4.854 4.350 0.000 0.000 0.285 69 E C 0.105 176.703 176.600 -0.003 0.000 1.043 69 E CA 0.081 56.480 56.400 -0.002 0.000 0.839 69 E CB 0.858 30.556 29.700 -0.003 0.000 1.069 69 E HN 0.118 nan 8.360 nan 0.000 0.399 70 S N 0.000 115.698 115.700 -0.003 0.000 2.498 70 S HA 0.000 4.470 4.470 0.000 0.000 0.327 70 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 70 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 70 S HN 0.000 nan 8.310 nan 0.000 0.517