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 3mjk_1_E DATA FIRST_RESID 23 DATA SEQUENCE AEIPREVIER LARSQIHSIR DLQRLLEIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXSIEEAV PAVcKTRTVI YEIPRSQVDP TSANFLIWPP DATA SEQUENCE CVEVKRcTGC cNTSSVKcQP SRVHHRSVKV AKVEYVRKKP KLKEVQVRLE DATA SEQUENCE EHLEcAcA 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.583 177.584 -0.001 0.000 1.274 23 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 23 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 24 E N 0.057 120.256 120.200 -0.001 0.000 2.790 24 E HA 0.597 4.947 4.350 0.000 0.000 0.256 24 E C -0.627 175.972 176.600 -0.002 0.000 1.246 24 E CA -0.837 55.562 56.400 -0.002 0.000 1.041 24 E CB 0.804 30.503 29.700 -0.001 0.000 1.272 24 E HN 0.178 nan 8.360 nan 0.000 0.603 25 I N 2.154 122.722 120.570 -0.002 0.000 2.448 25 I HA 0.201 4.371 4.170 0.000 0.000 0.281 25 I C -2.296 173.819 176.117 -0.003 0.000 1.027 25 I CA -2.586 58.712 61.300 -0.003 0.000 1.111 25 I CB 0.389 38.386 38.000 -0.004 0.000 1.236 25 I HN 0.277 nan 8.210 nan 0.000 0.452 26 P HA -0.074 nan 4.420 nan 0.000 0.263 26 P C 0.665 177.963 177.300 -0.003 0.000 1.162 26 P CA 0.021 63.119 63.100 -0.003 0.000 0.758 26 P CB 0.466 32.164 31.700 -0.003 0.000 0.773 27 R N 2.206 122.704 120.500 -0.003 0.000 2.226 27 R HA -0.214 4.126 4.340 0.000 0.000 0.246 27 R C 2.029 178.327 176.300 -0.004 0.000 1.161 27 R CA 1.735 57.833 56.100 -0.003 0.000 0.997 27 R CB -0.888 29.410 30.300 -0.003 0.000 0.870 27 R HN 0.549 nan 8.270 nan 0.000 0.465 28 E N 1.383 121.581 120.200 -0.003 0.000 2.005 28 E HA -0.200 4.150 4.350 0.000 0.000 0.198 28 E C 1.840 178.437 176.600 -0.005 0.000 1.010 28 E CA 1.871 58.269 56.400 -0.004 0.000 0.825 28 E CB -0.012 29.687 29.700 -0.003 0.000 0.769 28 E HN 0.162 nan 8.360 nan 0.000 0.456 29 V N 1.760 121.671 119.914 -0.005 0.000 2.233 29 V HA -0.356 3.764 4.120 0.000 0.000 0.252 29 V C 2.541 178.630 176.094 -0.008 0.000 1.063 29 V CA 2.379 64.675 62.300 -0.006 0.000 1.032 29 V CB -0.634 31.185 31.823 -0.006 0.000 0.645 29 V HN 0.402 nan 8.190 nan 0.000 0.446 30 I N -0.385 120.181 120.570 -0.007 0.000 2.248 30 I HA -0.296 3.874 4.170 0.000 0.000 0.248 30 I C 2.515 178.626 176.117 -0.009 0.000 1.107 30 I CA 1.836 63.131 61.300 -0.008 0.000 1.373 30 I CB -0.556 37.440 38.000 -0.007 0.000 1.055 30 I HN 0.457 nan 8.210 nan 0.000 0.418 31 E N 0.384 120.580 120.200 -0.007 0.000 2.106 31 E HA -0.235 4.115 4.350 0.000 0.000 0.192 31 E C 2.270 178.865 176.600 -0.009 0.000 0.984 31 E CA 0.830 57.226 56.400 -0.007 0.000 0.806 31 E CB -0.093 29.603 29.700 -0.006 0.000 0.750 31 E HN 0.394 nan 8.360 nan 0.000 0.458 32 R N 1.000 121.494 120.500 -0.009 0.000 2.062 32 R HA -0.097 4.243 4.340 0.000 0.000 0.229 32 R C 2.334 178.625 176.300 -0.016 0.000 1.128 32 R CA 0.950 57.043 56.100 -0.010 0.000 0.960 32 R CB -0.155 30.139 30.300 -0.009 0.000 0.855 32 R HN 0.108 nan 8.270 nan 0.000 0.432 33 L N 0.439 121.651 121.223 -0.018 0.000 2.046 33 L HA -0.103 4.237 4.340 0.000 0.000 0.208 33 L C 2.781 179.635 176.870 -0.027 0.000 1.077 33 L CA 1.320 56.144 54.840 -0.026 0.000 0.747 33 L CB -0.907 41.137 42.059 -0.024 0.000 0.896 33 L HN 0.299 nan 8.230 nan 0.000 0.432 34 A N 1.442 124.250 122.820 -0.019 0.000 1.927 34 A HA -0.217 4.104 4.320 0.000 0.000 0.220 34 A C 1.951 179.525 177.584 -0.017 0.000 1.185 34 A CA 2.015 54.042 52.037 -0.017 0.000 0.639 34 A CB -0.615 18.378 19.000 -0.012 0.000 0.820 34 A HN 0.638 nan 8.150 nan 0.000 0.451 35 R N -0.934 119.556 120.500 -0.015 0.000 3.335 35 R HA 0.566 4.907 4.340 0.000 0.000 0.337 35 R C -0.726 175.565 176.300 -0.015 0.000 1.283 35 R CA 0.051 56.143 56.100 -0.013 0.000 1.246 35 R CB 0.259 30.554 30.300 -0.008 0.000 1.464 35 R HN 0.203 nan 8.270 nan 0.000 0.607 36 S N 0.023 115.708 115.700 -0.025 0.000 2.911 36 S HA 0.414 4.885 4.470 0.000 0.000 0.319 36 S C -1.127 173.442 174.600 -0.053 0.000 1.154 36 S CA -0.833 57.349 58.200 -0.030 0.000 0.857 36 S CB 1.865 65.044 63.200 -0.035 0.000 1.279 36 S HN 0.285 nan 8.310 nan 0.000 0.593 37 Q N 1.518 121.272 119.800 -0.076 0.000 2.394 37 Q HA 0.486 4.826 4.340 0.000 0.000 0.261 37 Q C -1.363 174.381 176.000 -0.426 0.000 1.023 37 Q CA 0.046 55.741 55.803 -0.180 0.000 0.720 37 Q CB 1.201 29.967 28.738 0.046 0.000 1.241 37 Q HN 0.547 nan 8.270 nan 0.000 0.483 38 I N 1.821 122.082 120.570 -0.514 0.000 2.377 38 I HA 0.302 4.472 4.170 0.000 0.000 0.293 38 I C 0.436 176.172 176.117 -0.635 0.000 0.987 38 I CA -0.483 60.559 61.300 -0.431 0.000 1.185 38 I CB 1.034 38.919 38.000 -0.192 0.000 1.341 38 I HN 0.618 nan 8.210 nan 0.000 0.455 39 H N 2.079 121.149 119.070 0.001 0.000 3.440 39 H HA 0.213 4.769 4.556 0.000 0.000 0.259 39 H C 0.057 175.385 175.328 0.001 0.000 1.120 39 H CA -0.102 55.946 56.048 0.001 0.000 1.191 39 H CB 0.789 30.551 29.762 0.000 0.000 1.537 39 H HN 0.650 nan 8.280 nan 0.000 0.547 40 S N -0.639 115.106 115.700 0.074 0.000 2.625 40 S HA 0.265 4.735 4.470 0.000 0.000 0.271 40 S C 0.447 175.059 174.600 0.020 0.000 1.161 40 S CA -0.848 57.381 58.200 0.047 0.000 0.820 40 S CB 1.177 64.409 63.200 0.053 0.000 1.137 40 S HN -0.061 nan 8.310 nan 0.000 0.470 41 I N 0.614 121.193 120.570 0.015 0.000 2.179 41 I HA -0.122 4.048 4.170 0.000 0.000 0.242 41 I C 2.806 178.928 176.117 0.008 0.000 1.088 41 I CA 1.726 63.030 61.300 0.007 0.000 1.357 41 I CB -1.205 36.799 38.000 0.006 0.000 1.051 41 I HN 0.800 nan 8.210 nan 0.000 0.409 42 R N 1.667 122.176 120.500 0.014 0.000 2.115 42 R HA -0.256 4.084 4.340 0.000 0.000 0.239 42 R C 2.075 178.385 176.300 0.017 0.000 1.133 42 R CA 2.254 58.363 56.100 0.015 0.000 0.935 42 R CB -0.907 29.404 30.300 0.019 0.000 0.853 42 R HN 0.267 nan 8.270 nan 0.000 0.433 43 D N -0.137 120.279 120.400 0.026 0.000 2.149 43 D HA -0.206 4.434 4.640 0.000 0.000 0.194 43 D C 1.888 178.191 176.300 0.004 0.000 1.001 43 D CA 1.310 55.326 54.000 0.027 0.000 0.849 43 D CB -0.220 40.607 40.800 0.046 0.000 0.939 43 D HN 0.292 nan 8.370 nan 0.000 0.449 44 L N 0.215 121.435 121.223 -0.005 0.000 1.955 44 L HA -0.265 4.075 4.340 0.000 0.000 0.213 44 L C 2.536 179.402 176.870 -0.006 0.000 1.072 44 L CA 1.618 56.450 54.840 -0.013 0.000 0.755 44 L CB -0.410 41.642 42.059 -0.013 0.000 0.888 44 L HN 0.139 nan 8.230 nan 0.000 0.432 45 Q N -0.720 119.079 119.800 -0.002 0.000 2.096 45 Q HA -0.323 4.017 4.340 0.000 0.000 0.208 45 Q C 2.156 178.157 176.000 0.001 0.000 0.993 45 Q CA 2.147 57.950 55.803 -0.000 0.000 0.862 45 Q CB -0.358 28.381 28.738 0.002 0.000 0.915 45 Q HN 0.427 nan 8.270 nan 0.000 0.416 46 R N 0.806 121.309 120.500 0.004 0.000 2.171 46 R HA -0.211 4.129 4.340 0.000 0.000 0.226 46 R C 2.281 178.583 176.300 0.003 0.000 1.113 46 R CA 1.858 57.961 56.100 0.006 0.000 0.887 46 R CB -0.605 29.702 30.300 0.012 0.000 0.830 46 R HN 0.254 nan 8.270 nan 0.000 0.432 47 L N 0.825 122.048 121.223 0.000 0.000 2.103 47 L HA -0.296 4.044 4.340 0.000 0.000 0.215 47 L C 2.533 179.400 176.870 -0.004 0.000 1.080 47 L CA 1.349 56.187 54.840 -0.003 0.000 0.764 47 L CB -0.435 41.617 42.059 -0.012 0.000 0.890 47 L HN 0.415 nan 8.230 nan 0.000 0.435 48 L N -1.358 119.862 121.223 -0.005 0.000 1.937 48 L HA -0.220 4.120 4.340 0.000 0.000 0.213 48 L C 2.151 179.020 176.870 -0.002 0.000 1.077 48 L CA 1.846 56.683 54.840 -0.005 0.000 0.758 48 L CB -0.128 41.929 42.059 -0.005 0.000 0.888 48 L HN 0.278 nan 8.230 nan 0.000 0.433 49 E N -2.346 117.853 120.200 -0.001 0.000 2.512 49 E HA 0.144 4.494 4.350 0.000 0.000 0.281 49 E C 0.527 177.127 176.600 0.001 0.000 1.098 49 E CA -0.145 56.255 56.400 -0.000 0.000 2.055 49 E CB -0.232 29.468 29.700 -0.001 0.000 2.653 49 E HN 0.139 nan 8.360 nan 0.000 1.080 88 I N 4.693 125.265 120.570 0.003 0.000 2.948 88 I HA 0.063 4.233 4.170 0.000 0.000 0.290 88 I C 0.345 176.464 176.117 0.004 0.000 1.226 88 I CA 0.076 61.378 61.300 0.003 0.000 1.413 88 I CB 0.649 38.651 38.000 0.003 0.000 1.352 88 I HN 0.483 nan 8.210 nan 0.000 0.597 89 E N 6.764 126.967 120.200 0.004 0.000 2.313 89 E HA 0.127 4.477 4.350 0.000 0.000 0.276 89 E C -0.721 175.882 176.600 0.006 0.000 1.031 89 E CA -0.630 55.773 56.400 0.005 0.000 0.857 89 E CB 1.029 30.732 29.700 0.005 0.000 1.040 89 E HN 0.593 nan 8.360 nan 0.000 0.408 90 E N 2.266 122.470 120.200 0.007 0.000 2.290 90 E HA 0.242 4.592 4.350 0.000 0.000 0.277 90 E C -0.488 176.116 176.600 0.008 0.000 1.035 90 E CA -0.472 55.933 56.400 0.008 0.000 0.873 90 E CB 0.809 30.515 29.700 0.010 0.000 1.029 90 E HN 0.649 nan 8.360 nan 0.000 0.419 91 A N 3.626 126.450 122.820 0.007 0.000 2.561 91 A HA 0.111 4.431 4.320 0.000 0.000 0.234 91 A C -0.259 177.331 177.584 0.009 0.000 1.055 91 A CA -0.169 51.872 52.037 0.007 0.000 0.756 91 A CB 0.473 19.476 19.000 0.005 0.000 0.986 91 A HN 0.448 nan 8.150 nan 0.000 0.505 92 V N 5.524 125.444 119.914 0.010 0.000 2.398 92 V HA 0.389 4.509 4.120 0.000 0.000 0.286 92 V C -1.616 174.485 176.094 0.012 0.000 1.026 92 V CA -1.085 61.224 62.300 0.014 0.000 0.868 92 V CB 1.359 33.191 31.823 0.016 0.000 0.982 92 V HN 1.000 nan 8.190 nan 0.000 0.443 93 P HA 0.296 nan 4.420 nan 0.000 0.271 93 P C -0.570 176.737 177.300 0.011 0.000 1.220 93 P CA -0.136 62.969 63.100 0.008 0.000 0.768 93 P CB 1.124 32.826 31.700 0.003 0.000 0.848 94 A N 4.004 126.829 122.820 0.009 0.000 2.350 94 A HA 0.326 4.646 4.320 0.000 0.000 0.293 94 A C 0.388 177.978 177.584 0.010 0.000 1.231 94 A CA -0.588 51.456 52.037 0.010 0.000 0.883 94 A CB 0.007 19.012 19.000 0.008 0.000 1.133 94 A HN 0.457 nan 8.150 nan 0.000 0.533 95 V N 2.675 122.598 119.914 0.014 0.000 2.811 95 V HA 0.032 4.152 4.120 0.000 0.000 0.302 95 V C 0.996 177.099 176.094 0.015 0.000 1.063 95 V CA -0.449 61.860 62.300 0.015 0.000 1.088 95 V CB 1.207 33.043 31.823 0.023 0.000 0.982 95 V HN 1.004 nan 8.190 nan 0.000 0.485 96 c N 7.784 126.392 118.600 0.013 0.000 2.663 96 c HA 0.505 5.075 4.570 0.000 0.000 0.398 96 c C 0.294 174.395 174.090 0.019 0.000 1.356 96 c CA -0.212 56.127 56.329 0.016 0.000 1.629 96 c CB -2.316 40.202 42.510 0.012 0.000 2.402 96 c HN 1.084 nan 8.230 nan 0.000 0.598 97 K N 3.079 123.493 120.400 0.024 0.000 2.886 97 K HA 0.342 4.662 4.320 0.000 0.000 0.291 97 K C -1.052 175.566 176.600 0.030 0.000 1.057 97 K CA -0.774 55.527 56.287 0.024 0.000 0.797 97 K CB 0.172 32.683 32.500 0.018 0.000 1.490 97 K HN 0.241 nan 8.250 nan 0.000 0.365 98 T N 1.506 116.076 114.554 0.027 0.000 2.794 98 T HA 0.385 4.735 4.350 0.000 0.000 0.296 98 T C -0.724 173.981 174.700 0.008 0.000 0.949 98 T CA -0.361 61.754 62.100 0.025 0.000 1.101 98 T CB 0.097 68.979 68.868 0.023 0.000 0.905 98 T HN 0.318 nan 8.240 nan 0.000 0.516 99 R N 1.188 121.688 120.500 -0.000 0.000 2.740 99 R HA 0.500 4.840 4.340 0.000 0.000 0.273 99 R C -0.179 176.110 176.300 -0.019 0.000 0.998 99 R CA -0.955 55.141 56.100 -0.006 0.000 0.900 99 R CB 1.657 31.955 30.300 -0.002 0.000 1.223 99 R HN 0.681 nan 8.270 nan 0.000 0.466 100 T N -0.898 113.646 114.554 -0.017 0.000 2.869 100 T HA 0.462 4.812 4.350 0.000 0.000 0.295 100 T C 0.414 175.103 174.700 -0.018 0.000 0.987 100 T CA -0.534 61.552 62.100 -0.022 0.000 1.109 100 T CB 0.827 69.686 68.868 -0.016 0.000 0.932 100 T HN 0.397 nan 8.240 nan 0.000 0.518 101 V N 1.230 121.131 119.914 -0.021 0.000 3.155 101 V HA 0.740 4.860 4.120 0.000 0.000 0.313 101 V C -0.822 175.279 176.094 0.011 0.000 1.162 101 V CA -1.477 60.819 62.300 -0.007 0.000 1.048 101 V CB 1.692 33.508 31.823 -0.011 0.000 1.092 101 V HN 0.809 nan 8.190 nan 0.000 0.447 102 I N 1.814 122.397 120.570 0.021 0.000 2.385 102 I HA 0.444 4.614 4.170 0.000 0.000 0.294 102 I C -0.788 175.382 176.117 0.089 0.000 0.988 102 I CA -0.435 60.886 61.300 0.035 0.000 1.265 102 I CB 0.985 38.987 38.000 0.003 0.000 1.388 102 I HN 0.886 nan 8.210 nan 0.000 0.480 103 Y N 5.444 125.716 120.300 -0.045 0.000 2.328 103 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 103 Y C 0.053 175.928 175.900 -0.040 0.000 0.960 103 Y CA -0.706 57.370 58.100 -0.039 0.000 1.134 103 Y CB 1.093 39.532 38.460 -0.036 0.000 1.166 103 Y HN 0.545 nan 8.280 nan 0.000 0.464 104 E N 6.649 126.517 120.200 -0.553 0.000 2.229 104 E HA 0.196 4.546 4.350 0.000 0.000 0.283 104 E C -0.464 175.685 176.600 -0.752 0.000 1.030 104 E CA -0.591 55.528 56.400 -0.469 0.000 0.836 104 E CB 1.182 30.701 29.700 -0.301 0.000 1.068 104 E HN 0.522 nan 8.360 nan 0.000 0.401 105 I N 5.359 125.683 120.570 -0.411 0.000 2.581 105 I HA 0.049 4.219 4.170 0.000 0.000 0.285 105 I C -2.035 173.972 176.117 -0.184 0.000 1.129 105 I CA -2.075 59.073 61.300 -0.253 0.000 1.397 105 I CB -0.640 37.329 38.000 -0.053 0.000 1.399 105 I HN 0.136 nan 8.210 nan 0.000 0.537 106 P HA 0.193 nan 4.420 nan 0.000 0.271 106 P C 0.850 178.169 177.300 0.032 0.000 1.226 106 P CA -0.374 62.687 63.100 -0.066 0.000 0.765 106 P CB 0.622 32.306 31.700 -0.026 0.000 0.835 107 R N 3.373 123.896 120.500 0.038 0.000 2.103 107 R HA -0.195 4.145 4.340 0.000 0.000 0.242 107 R C 1.934 178.361 176.300 0.212 0.000 1.142 107 R CA 2.494 58.678 56.100 0.140 0.000 0.960 107 R CB -0.667 29.618 30.300 -0.025 0.000 0.858 107 R HN 0.560 nan 8.270 nan 0.000 0.439 108 S N 0.311 116.078 115.700 0.110 0.000 2.372 108 S HA -0.277 4.193 4.470 0.000 0.000 0.227 108 S C 1.923 176.583 174.600 0.099 0.000 1.044 108 S CA 1.621 59.881 58.200 0.101 0.000 1.050 108 S CB -0.509 62.725 63.200 0.056 0.000 0.901 108 S HN 0.560 nan 8.310 nan 0.000 0.447 109 Q N 0.239 120.090 119.800 0.085 0.000 2.291 109 Q HA 0.044 4.384 4.340 0.000 0.000 0.205 109 Q C 2.213 178.247 176.000 0.057 0.000 0.970 109 Q CA 1.218 57.062 55.803 0.068 0.000 0.876 109 Q CB -0.261 28.522 28.738 0.075 0.000 0.935 109 Q HN 0.545 nan 8.270 nan 0.000 0.455 110 V N 0.150 120.116 119.914 0.086 0.000 2.535 110 V HA -0.051 4.069 4.120 0.000 0.000 0.246 110 V C 0.212 176.243 176.094 -0.106 0.000 1.045 110 V CA 1.042 63.339 62.300 -0.005 0.000 1.058 110 V CB 0.291 32.125 31.823 0.017 0.000 0.689 110 V HN 0.301 nan 8.190 nan 0.000 0.461 111 D N -2.066 118.343 120.400 0.015 0.000 2.301 111 D HA 0.192 4.832 4.640 0.000 0.000 0.203 111 D C -2.571 173.817 176.300 0.147 0.000 1.300 111 D CA -0.939 53.062 54.000 0.002 0.000 0.899 111 D CB 1.812 42.499 40.800 -0.187 0.000 1.597 111 D HN -0.047 nan 8.370 nan 0.000 0.538 112 P HA 0.025 nan 4.420 nan 0.000 0.225 112 P C 1.249 178.600 177.300 0.085 0.000 1.156 112 P CA 0.669 63.820 63.100 0.084 0.000 0.787 112 P CB 0.485 32.214 31.700 0.049 0.000 0.802 113 T N -0.977 113.625 114.554 0.079 0.000 2.777 113 T HA -0.026 4.324 4.350 0.000 0.000 0.266 113 T C 1.081 175.841 174.700 0.100 0.000 1.040 113 T CA 1.494 63.636 62.100 0.071 0.000 1.141 113 T CB -0.303 68.593 68.868 0.047 0.000 0.868 113 T HN 0.284 nan 8.240 nan 0.000 0.444 114 S N -0.987 114.818 115.700 0.175 0.000 2.704 114 S HA 0.790 5.260 4.470 0.000 0.000 0.296 114 S C -0.211 174.554 174.600 0.275 0.000 1.138 114 S CA -0.417 57.906 58.200 0.205 0.000 0.875 114 S CB 2.170 65.499 63.200 0.215 0.000 1.151 114 S HN 0.174 nan 8.310 nan 0.000 0.500 115 A N 0.701 123.573 122.820 0.086 0.000 2.622 115 A HA 0.288 4.609 4.320 0.000 0.000 0.283 115 A C 0.550 177.967 177.584 -0.278 0.000 0.998 115 A CA -0.248 51.659 52.037 -0.216 0.000 0.985 115 A CB -0.401 18.511 19.000 -0.147 0.000 1.236 115 A HN 0.829 nan 8.150 nan 0.000 0.559 116 N N 0.764 119.440 118.700 -0.041 0.000 2.378 116 N HA 0.256 4.996 4.740 0.000 0.000 0.243 116 N C -0.365 175.204 175.510 0.098 0.000 1.137 116 N CA -0.189 52.865 53.050 0.007 0.000 0.862 116 N CB -0.592 37.941 38.487 0.077 0.000 1.116 116 N HN 0.452 nan 8.380 nan 0.000 0.499 117 F N -1.979 117.992 119.950 0.035 0.000 2.603 117 F HA 0.671 5.199 4.527 0.000 0.000 0.317 117 F C -0.978 174.852 175.800 0.049 0.000 1.066 117 F CA -1.548 56.482 58.000 0.050 0.000 0.941 117 F CB 1.194 40.224 39.000 0.050 0.000 1.291 117 F HN -0.195 nan 8.300 nan 0.000 0.472 118 L N 3.018 124.399 121.223 0.264 0.000 2.325 118 L HA 0.642 4.982 4.340 0.000 0.000 0.278 118 L C -1.018 176.036 176.870 0.307 0.000 1.023 118 L CA -0.889 54.059 54.840 0.180 0.000 0.811 118 L CB 1.677 43.825 42.059 0.148 0.000 1.249 118 L HN 0.689 nan 8.230 nan 0.000 0.431 119 I N 3.025 123.743 120.570 0.247 0.000 2.412 119 I HA 0.310 4.480 4.170 0.000 0.000 0.296 119 I C -1.382 174.877 176.117 0.237 0.000 0.987 119 I CA -0.332 61.118 61.300 0.249 0.000 1.180 119 I CB 1.713 39.827 38.000 0.190 0.000 1.340 119 I HN 0.603 nan 8.210 nan 0.000 0.455 120 W N 9.602 130.948 121.300 0.076 0.000 3.211 120 W HA 0.430 5.090 4.660 0.000 0.000 0.335 120 W C -2.605 173.944 176.519 0.049 0.000 1.113 120 W CA -1.528 55.849 57.345 0.054 0.000 1.235 120 W CB 1.856 31.346 29.460 0.049 0.000 1.365 120 W HN 0.171 nan 8.180 nan 0.000 0.476 121 P HA 0.148 nan 4.420 nan 0.000 0.271 121 P C -2.132 174.871 177.300 -0.496 0.000 1.216 121 P CA -0.731 61.591 63.100 -1.297 0.000 0.776 121 P CB 1.736 32.765 31.700 -1.117 0.000 0.881 122 P HA 0.059 nan 4.420 nan 0.000 0.231 122 P C -0.188 177.012 177.300 -0.167 0.000 1.168 122 P CA 0.421 63.420 63.100 -0.168 0.000 0.779 122 P CB 0.373 32.017 31.700 -0.094 0.000 0.844 123 C N -0.313 118.868 119.300 -0.198 0.000 3.090 123 C HA 0.695 5.155 4.460 0.000 0.000 0.305 123 C C -0.121 174.801 174.990 -0.113 0.000 1.292 123 C CA -0.658 58.278 59.018 -0.137 0.000 1.482 123 C CB 2.000 29.674 27.740 -0.110 0.000 1.897 123 C HN 0.158 nan 8.230 nan 0.000 0.469 124 V N -1.410 118.493 119.914 -0.020 0.000 3.159 124 V HA 0.690 4.810 4.120 0.000 0.000 0.308 124 V C -1.007 175.108 176.094 0.035 0.000 1.190 124 V CA -0.693 61.605 62.300 -0.003 0.000 1.037 124 V CB 1.659 33.497 31.823 0.025 0.000 1.060 124 V HN 0.905 nan 8.190 nan 0.000 0.437 125 E N 1.035 121.239 120.200 0.007 0.000 2.319 125 E HA 0.707 5.058 4.350 0.000 0.000 0.268 125 E C -0.775 175.824 176.600 -0.002 0.000 1.050 125 E CA -0.654 55.749 56.400 0.005 0.000 0.878 125 E CB 2.099 31.794 29.700 -0.008 0.000 1.066 125 E HN 1.138 nan 8.360 nan 0.000 0.406 126 V N -1.181 118.722 119.914 -0.019 0.000 3.000 126 V HA 0.405 4.526 4.120 0.000 0.000 0.300 126 V C -1.178 174.873 176.094 -0.072 0.000 1.251 126 V CA -1.309 60.958 62.300 -0.056 0.000 0.972 126 V CB 1.986 33.747 31.823 -0.103 0.000 1.065 126 V HN 0.432 nan 8.190 nan 0.000 0.431 127 K N 3.460 123.814 120.400 -0.078 0.000 2.234 127 K HA 0.674 4.994 4.320 0.000 0.000 0.282 127 K C -0.582 175.928 176.600 -0.150 0.000 1.039 127 K CA -0.427 55.816 56.287 -0.073 0.000 0.928 127 K CB 1.299 33.778 32.500 -0.036 0.000 1.039 127 K HN 0.710 nan 8.250 nan 0.000 0.470 128 R N 0.600 121.010 120.500 -0.149 0.000 2.774 128 R HA 0.333 4.673 4.340 0.000 0.000 0.272 128 R C -0.882 175.408 176.300 -0.016 0.000 1.000 128 R CA -0.689 55.237 56.100 -0.289 0.000 0.906 128 R CB 1.274 31.378 30.300 -0.328 0.000 1.227 128 R HN 0.611 nan 8.270 nan 0.000 0.468 129 c N 2.240 120.959 118.600 0.197 0.000 2.464 129 c HA 0.451 5.021 4.570 0.000 0.000 0.370 129 c C 1.023 175.165 174.090 0.087 0.000 1.267 129 c CA -0.118 56.310 56.329 0.164 0.000 1.781 129 c CB -0.628 42.003 42.510 0.202 0.000 2.431 129 c HN 0.710 nan 8.230 nan 0.000 0.556 130 T N 0.793 115.375 114.554 0.046 0.000 2.907 130 T HA 0.930 5.280 4.350 0.000 0.000 0.290 130 T C -0.046 174.669 174.700 0.024 0.000 1.066 130 T CA 0.276 62.394 62.100 0.029 0.000 1.012 130 T CB 1.759 70.635 68.868 0.014 0.000 1.184 130 T HN 1.862 nan 8.240 nan 0.000 0.522 131 G N -0.847 107.964 108.800 0.018 0.000 2.483 131 G HA2 0.232 4.192 3.960 0.000 0.000 0.521 131 G HA3 0.232 4.192 3.960 0.000 0.000 0.521 131 G C -0.647 174.261 174.900 0.013 0.000 1.278 131 G CA -0.470 44.638 45.100 0.014 0.000 0.965 131 G HN 1.280 nan 8.290 nan 0.000 0.504 132 C N -1.447 117.858 119.300 0.008 0.000 3.213 132 C HA 0.837 5.297 4.460 0.000 0.000 0.319 132 C C 0.435 175.425 174.990 -0.000 0.000 1.386 132 C CA -0.299 58.722 59.018 0.005 0.000 1.494 132 C CB 1.319 29.060 27.740 0.002 0.000 1.905 132 C HN 1.109 nan 8.230 nan 0.000 0.456 133 c N 1.780 120.378 118.600 -0.003 0.000 2.454 133 c HA 0.345 4.915 4.570 0.000 0.000 0.336 133 c C 1.675 175.757 174.090 -0.015 0.000 1.189 133 c CA -0.619 55.704 56.329 -0.010 0.000 1.877 133 c CB 0.944 43.449 42.510 -0.008 0.000 2.348 133 c HN 0.951 nan 8.230 nan 0.000 0.508 134 N N 1.204 119.890 118.700 -0.024 0.000 2.111 134 N HA -0.155 4.585 4.740 0.000 0.000 0.197 134 N C 0.845 176.343 175.510 -0.019 0.000 1.011 134 N CA 1.938 54.971 53.050 -0.028 0.000 0.880 134 N CB -0.570 37.893 38.487 -0.040 0.000 1.031 134 N HN 0.914 nan 8.380 nan 0.000 0.444 135 T N -3.871 110.674 114.554 -0.016 0.000 2.945 135 T HA 0.366 4.716 4.350 0.000 0.000 0.286 135 T C 0.980 175.676 174.700 -0.007 0.000 1.025 135 T CA -0.711 61.382 62.100 -0.011 0.000 1.039 135 T CB 2.372 71.233 68.868 -0.011 0.000 1.068 135 T HN -0.059 nan 8.240 nan 0.000 0.497 136 S N 0.605 116.302 115.700 -0.005 0.000 2.453 136 S HA -0.074 4.396 4.470 0.000 0.000 0.231 136 S C 1.947 176.546 174.600 -0.002 0.000 1.005 136 S CA 1.046 59.245 58.200 -0.002 0.000 0.949 136 S CB -0.907 62.292 63.200 -0.002 0.000 0.774 136 S HN 0.868 nan 8.310 nan 0.000 0.510 137 S N 0.149 115.847 115.700 -0.003 0.000 2.603 137 S HA 0.194 4.664 4.470 0.000 0.000 0.229 137 S C 0.328 174.926 174.600 -0.003 0.000 0.972 137 S CA -0.250 57.948 58.200 -0.003 0.000 0.935 137 S CB -0.143 63.055 63.200 -0.004 0.000 0.769 137 S HN 0.233 nan 8.310 nan 0.000 0.536 138 V N 1.330 121.242 119.914 -0.003 0.000 2.709 138 V HA 0.577 4.697 4.120 0.000 0.000 0.308 138 V C -0.933 175.160 176.094 -0.001 0.000 1.062 138 V CA -0.951 61.347 62.300 -0.003 0.000 0.901 138 V CB 2.273 34.093 31.823 -0.006 0.000 1.003 138 V HN 0.117 nan 8.190 nan 0.000 0.425 139 K N 1.538 121.938 120.400 0.001 0.000 2.267 139 K HA 0.565 4.885 4.320 0.000 0.000 0.246 139 K C -0.614 175.990 176.600 0.006 0.000 0.954 139 K CA -0.490 55.800 56.287 0.005 0.000 0.824 139 K CB 1.574 34.079 32.500 0.009 0.000 1.167 139 K HN 0.678 nan 8.250 nan 0.000 0.431 140 c N 3.430 122.037 118.600 0.012 0.000 2.492 140 c HA 0.175 4.745 4.570 0.000 0.000 0.362 140 c C -0.598 173.503 174.090 0.018 0.000 1.207 140 c CA -0.243 56.096 56.329 0.016 0.000 1.626 140 c CB -1.491 41.034 42.510 0.025 0.000 2.239 140 c HN 0.468 nan 8.230 nan 0.000 0.547 141 Q N 7.386 127.185 119.800 -0.001 0.000 2.257 141 Q HA 0.543 4.883 4.340 0.000 0.000 0.262 141 Q C -2.495 173.470 176.000 -0.058 0.000 0.997 141 Q CA -1.957 53.832 55.803 -0.025 0.000 0.873 141 Q CB 1.728 30.447 28.738 -0.031 0.000 1.312 141 Q HN 0.571 nan 8.270 nan 0.000 0.450 142 P HA 0.106 nan 4.420 nan 0.000 0.288 142 P C -0.000 177.199 177.300 -0.168 0.000 1.267 142 P CA -0.238 62.724 63.100 -0.229 0.000 0.815 142 P CB 1.291 32.584 31.700 -0.679 0.000 0.989 143 S N 2.563 118.195 115.700 -0.114 0.000 2.497 143 S HA 0.197 4.667 4.470 0.000 0.000 0.218 143 S C 0.714 175.267 174.600 -0.079 0.000 1.023 143 S CA -0.199 57.954 58.200 -0.078 0.000 0.913 143 S CB 0.127 63.300 63.200 -0.046 0.000 0.800 143 S HN 0.415 nan 8.310 nan 0.000 0.505 144 R N 1.012 121.458 120.500 -0.091 0.000 2.514 144 R HA 0.622 4.962 4.340 0.000 0.000 0.296 144 R C -1.625 174.620 176.300 -0.092 0.000 1.012 144 R CA -0.478 55.580 56.100 -0.070 0.000 0.897 144 R CB 2.426 32.706 30.300 -0.034 0.000 1.184 144 R HN 0.260 nan 8.270 nan 0.000 0.440 145 V N 1.083 120.933 119.914 -0.106 0.000 2.823 145 V HA 0.586 4.706 4.120 0.000 0.000 0.312 145 V C -1.371 174.658 176.094 -0.109 0.000 1.072 145 V CA -0.610 61.618 62.300 -0.120 0.000 0.937 145 V CB 1.976 33.662 31.823 -0.229 0.000 1.013 145 V HN 0.897 nan 8.190 nan 0.000 0.430 146 H N 2.820 121.759 119.070 -0.218 0.000 2.572 146 H HA 0.720 5.277 4.556 0.000 0.000 0.359 146 H C -1.131 174.038 175.328 -0.265 0.000 1.134 146 H CA -0.314 55.628 56.048 -0.178 0.000 1.187 146 H CB 1.703 31.418 29.762 -0.078 0.000 1.597 146 H HN 0.967 nan 8.280 nan 0.000 0.524 147 H N 3.121 121.931 119.070 -0.434 0.000 2.538 147 H HA 0.506 5.062 4.556 0.000 0.000 0.353 147 H C -0.300 174.771 175.328 -0.428 0.000 1.109 147 H CA -0.984 54.887 56.048 -0.295 0.000 1.192 147 H CB 1.411 31.068 29.762 -0.174 0.000 1.555 147 H HN 0.728 nan 8.280 nan 0.000 0.518 148 R N 0.906 121.360 120.500 -0.077 0.000 2.766 148 R HA 0.661 5.001 4.340 0.000 0.000 0.270 148 R C -1.596 174.701 176.300 -0.004 0.000 1.035 148 R CA -0.954 55.110 56.100 -0.060 0.000 0.911 148 R CB 1.464 31.784 30.300 0.032 0.000 1.243 148 R HN 0.467 nan 8.270 nan 0.000 0.460 149 S N 0.050 115.755 115.700 0.008 0.000 2.568 149 S HA 0.743 5.213 4.470 0.000 0.000 0.302 149 S C -0.585 174.032 174.600 0.027 0.000 1.082 149 S CA -0.449 57.759 58.200 0.014 0.000 1.009 149 S CB 1.869 65.072 63.200 0.006 0.000 1.069 149 S HN 0.659 nan 8.310 nan 0.000 0.500 150 V N -0.578 119.354 119.914 0.030 0.000 3.188 150 V HA 0.778 4.898 4.120 0.000 0.000 0.305 150 V C -1.409 174.707 176.094 0.038 0.000 1.232 150 V CA -1.382 60.939 62.300 0.036 0.000 1.043 150 V CB 1.845 33.690 31.823 0.037 0.000 1.068 150 V HN 0.961 nan 8.190 nan 0.000 0.439 151 K N 1.783 122.209 120.400 0.043 0.000 2.207 151 K HA 0.909 5.229 4.320 0.000 0.000 0.255 151 K C -0.610 176.029 176.600 0.065 0.000 0.941 151 K CA -0.585 55.731 56.287 0.048 0.000 0.825 151 K CB 2.218 34.746 32.500 0.047 0.000 1.119 151 K HN 1.368 nan 8.250 nan 0.000 0.430 152 V N -2.059 117.899 119.914 0.072 0.000 3.164 152 V HA 0.896 5.016 4.120 0.000 0.000 0.313 152 V C -0.835 175.337 176.094 0.129 0.000 1.188 152 V CA -1.150 61.211 62.300 0.102 0.000 1.058 152 V CB 1.427 33.296 31.823 0.076 0.000 1.110 152 V HN 0.999 nan 8.190 nan 0.000 0.453 153 A N 0.918 123.855 122.820 0.194 0.000 2.317 153 A HA 0.740 5.060 4.320 0.000 0.000 0.327 153 A C -0.254 177.425 177.584 0.160 0.000 1.178 153 A CA -0.707 51.432 52.037 0.171 0.000 0.817 153 A CB 1.121 20.250 19.000 0.215 0.000 1.189 153 A HN 0.945 nan 8.150 nan 0.000 0.489 154 K N 3.205 123.661 120.400 0.092 0.000 2.347 154 K HA 0.489 4.810 4.320 0.000 0.000 0.262 154 K C -1.231 175.438 176.600 0.116 0.000 1.052 154 K CA -0.314 56.020 56.287 0.079 0.000 0.946 154 K CB 0.620 33.058 32.500 -0.103 0.000 1.220 154 K HN 0.458 nan 8.250 nan 0.000 0.450 155 V N 4.024 124.056 119.914 0.197 0.000 2.461 155 V HA 0.265 4.386 4.120 0.000 0.000 0.275 155 V C -0.013 176.216 176.094 0.225 0.000 1.047 155 V CA -0.192 62.217 62.300 0.182 0.000 0.955 155 V CB 1.071 33.005 31.823 0.185 0.000 0.988 155 V HN 0.823 nan 8.190 nan 0.000 0.471 156 E N 2.447 122.761 120.200 0.191 0.000 2.429 156 E HA 0.534 4.884 4.350 0.000 0.000 0.276 156 E C -1.902 174.840 176.600 0.237 0.000 0.953 156 E CA -0.799 55.734 56.400 0.222 0.000 0.787 156 E CB 2.847 32.634 29.700 0.145 0.000 1.307 156 E HN 0.638 nan 8.360 nan 0.000 0.458 157 Y N 0.753 121.083 120.300 0.049 0.000 2.326 157 Y HA 0.459 5.009 4.550 0.000 0.000 0.331 157 Y C -0.998 174.919 175.900 0.028 0.000 0.962 157 Y CA -0.731 57.388 58.100 0.031 0.000 1.167 157 Y CB 1.912 40.388 38.460 0.027 0.000 1.148 157 Y HN 0.174 nan 8.280 nan 0.000 0.463 158 V N 6.165 126.102 119.914 0.038 0.000 2.443 158 V HA 0.545 4.665 4.120 0.000 0.000 0.293 158 V C -0.723 175.380 176.094 0.015 0.000 1.021 158 V CA -0.784 61.539 62.300 0.039 0.000 0.848 158 V CB 1.097 32.929 31.823 0.014 0.000 0.998 158 V HN 0.850 nan 8.190 nan 0.000 0.424 159 R N 4.663 125.189 120.500 0.044 0.000 3.322 159 R HA -0.113 4.227 4.340 0.000 0.000 0.266 159 R C 0.806 177.132 176.300 0.043 0.000 1.072 159 R CA 0.803 56.923 56.100 0.033 0.000 0.715 159 R CB -1.809 28.496 30.300 0.009 0.000 1.199 159 R HN 0.815 nan 8.270 nan 0.000 0.421 160 K N -1.552 118.915 120.400 0.111 0.000 3.274 160 K HA -0.241 4.079 4.320 0.000 0.000 0.305 160 K C -0.365 176.278 176.600 0.072 0.000 1.225 160 K CA 1.677 58.077 56.287 0.188 0.000 0.904 160 K CB -0.555 32.017 32.500 0.121 0.000 1.227 160 K HN 0.566 nan 8.250 nan 0.000 0.453 161 K N 0.500 120.820 120.400 -0.133 0.000 2.203 161 K HA 0.377 4.697 4.320 0.000 0.000 0.251 161 K C -2.616 173.547 176.600 -0.729 0.000 0.944 161 K CA -2.065 54.019 56.287 -0.337 0.000 0.829 161 K CB 1.687 34.084 32.500 -0.172 0.000 1.125 161 K HN -0.245 nan 8.250 nan 0.000 0.430 162 P HA 0.171 nan 4.420 nan 0.000 0.276 162 P C -1.221 175.894 177.300 -0.309 0.000 1.235 162 P CA -0.279 62.391 63.100 -0.716 0.000 0.772 162 P CB 0.608 32.068 31.700 -0.400 0.000 0.871 163 K N 2.806 123.092 120.400 -0.190 0.000 2.507 163 K HA 0.593 4.913 4.320 0.000 0.000 0.252 163 K C -1.299 175.291 176.600 -0.017 0.000 0.943 163 K CA -0.397 55.842 56.287 -0.080 0.000 0.808 163 K CB 1.374 33.841 32.500 -0.055 0.000 1.142 163 K HN 0.336 nan 8.250 nan 0.000 0.426 164 L N 3.563 124.778 121.223 -0.014 0.000 2.376 164 L HA 0.574 4.914 4.340 0.000 0.000 0.275 164 L C -1.274 175.599 176.870 0.005 0.000 0.987 164 L CA -0.480 54.368 54.840 0.013 0.000 0.828 164 L CB 0.990 43.057 42.059 0.014 0.000 1.249 164 L HN 0.633 nan 8.230 nan 0.000 0.409 165 K N 3.590 123.994 120.400 0.006 0.000 2.316 165 K HA 0.563 4.884 4.320 0.000 0.000 0.251 165 K C -1.171 175.432 176.600 0.005 0.000 0.934 165 K CA -0.809 55.475 56.287 -0.005 0.000 0.802 165 K CB 2.172 34.657 32.500 -0.025 0.000 1.171 165 K HN 0.491 nan 8.250 nan 0.000 0.426 166 E N 1.631 121.838 120.200 0.010 0.000 2.313 166 E HA 0.322 4.672 4.350 0.000 0.000 0.272 166 E C -0.716 175.887 176.600 0.003 0.000 1.038 166 E CA -1.004 55.410 56.400 0.023 0.000 0.863 166 E CB 1.913 31.632 29.700 0.032 0.000 1.060 166 E HN 0.334 nan 8.360 nan 0.000 0.402 167 V N 1.796 121.715 119.914 0.008 0.000 3.040 167 V HA 0.233 4.353 4.120 0.000 0.000 0.312 167 V C -0.614 175.486 176.094 0.010 0.000 1.115 167 V CA -0.979 61.316 62.300 -0.008 0.000 0.998 167 V CB 2.008 33.809 31.823 -0.038 0.000 1.042 167 V HN 0.626 nan 8.190 nan 0.000 0.433 168 Q N 1.241 121.044 119.800 0.005 0.000 2.290 168 Q HA 0.701 5.041 4.340 0.000 0.000 0.259 168 Q C -1.517 174.494 176.000 0.019 0.000 0.941 168 Q CA -0.205 55.606 55.803 0.013 0.000 0.912 168 Q CB 1.798 30.540 28.738 0.006 0.000 1.244 168 Q HN 0.609 nan 8.270 nan 0.000 0.441 169 V N 3.719 123.653 119.914 0.033 0.000 2.864 169 V HA 0.569 4.689 4.120 0.000 0.000 0.314 169 V C -0.710 175.408 176.094 0.040 0.000 1.073 169 V CA -0.979 61.351 62.300 0.050 0.000 0.956 169 V CB 2.142 34.016 31.823 0.085 0.000 1.023 169 V HN 0.757 nan 8.190 nan 0.000 0.435 170 R N 2.808 123.330 120.500 0.036 0.000 2.368 170 R HA 0.724 5.064 4.340 0.000 0.000 0.302 170 R C -1.053 175.231 176.300 -0.026 0.000 1.002 170 R CA -0.245 55.855 56.100 -0.000 0.000 0.929 170 R CB 0.810 31.088 30.300 -0.037 0.000 1.073 170 R HN 0.552 nan 8.270 nan 0.000 0.464 171 L N 1.362 122.559 121.223 -0.043 0.000 2.346 171 L HA 0.498 4.838 4.340 0.000 0.000 0.276 171 L C -0.130 176.708 176.870 -0.053 0.000 1.006 171 L CA -0.726 54.029 54.840 -0.141 0.000 0.817 171 L CB 2.133 44.142 42.059 -0.084 0.000 1.272 171 L HN 0.576 nan 8.230 nan 0.000 0.421 172 E N 3.069 123.188 120.200 -0.135 0.000 2.158 172 E HA 0.357 4.707 4.350 0.000 0.000 0.271 172 E C -1.224 175.311 176.600 -0.108 0.000 0.911 172 E CA -0.470 55.913 56.400 -0.029 0.000 0.767 172 E CB 1.468 31.194 29.700 0.043 0.000 1.120 172 E HN 0.520 nan 8.360 nan 0.000 0.405 173 E N 2.893 123.072 120.200 -0.036 0.000 2.266 173 E HA 0.283 4.633 4.350 0.000 0.000 0.268 173 E C -1.041 175.641 176.600 0.136 0.000 0.879 173 E CA -0.731 55.661 56.400 -0.015 0.000 0.762 173 E CB 1.881 31.594 29.700 0.021 0.000 1.199 173 E HN 0.585 nan 8.360 nan 0.000 0.422 174 H N 1.803 120.840 119.070 -0.055 0.000 2.463 174 H HA 0.314 4.870 4.556 0.000 0.000 0.332 174 H C 0.761 176.064 175.328 -0.042 0.000 1.127 174 H CA -0.507 55.510 56.048 -0.051 0.000 1.238 174 H CB 1.629 31.367 29.762 -0.040 0.000 1.478 174 H HN 0.290 nan 8.280 nan 0.000 0.499 175 L N 0.954 122.220 121.223 0.073 0.000 2.672 175 L HA 0.289 4.629 4.340 0.000 0.000 0.236 175 L C 0.060 176.935 176.870 0.010 0.000 1.092 175 L CA 0.509 55.360 54.840 0.019 0.000 0.887 175 L CB 0.491 42.545 42.059 -0.008 0.000 1.168 175 L HN 0.595 nan 8.230 nan 0.000 0.502 176 E N -1.048 119.156 120.200 0.006 0.000 2.390 176 E HA 0.498 4.848 4.350 0.000 0.000 0.280 176 E C -1.674 174.918 176.600 -0.014 0.000 0.992 176 E CA -0.638 55.759 56.400 -0.005 0.000 0.790 176 E CB 2.769 32.459 29.700 -0.016 0.000 1.248 176 E HN -0.036 nan 8.360 nan 0.000 0.447 177 c N 0.799 119.396 118.600 -0.006 0.000 3.285 177 c HA 1.037 5.607 4.570 0.000 0.000 0.320 177 c C -0.855 173.230 174.090 -0.009 0.000 1.411 177 c CA -0.601 55.723 56.329 -0.009 0.000 1.429 177 c CB 1.343 43.863 42.510 0.017 0.000 1.812 177 c HN 0.878 nan 8.230 nan 0.000 0.454 178 A N -0.520 122.294 122.820 -0.010 0.000 2.583 178 A HA 0.664 4.984 4.320 0.000 0.000 0.292 178 A C -1.580 176.000 177.584 -0.007 0.000 1.045 178 A CA -0.295 51.738 52.037 -0.007 0.000 0.672 178 A CB 0.264 19.257 19.000 -0.012 0.000 1.283 178 A HN 0.960 nan 8.150 nan 0.000 0.419 179 c N 1.980 120.578 118.600 -0.004 0.000 2.225 179 c HA 0.802 5.372 4.570 0.000 0.000 0.328 179 c C 0.894 174.980 174.090 -0.007 0.000 1.187 179 c CA 0.803 57.130 56.329 -0.005 0.000 1.665 179 c CB -0.947 41.560 42.510 -0.005 0.000 2.253 179 c HN 1.308 nan 8.230 nan 0.000 0.497 180 A N 0.000 122.815 122.820 -0.008 0.000 2.254 180 A HA 0.000 4.320 4.320 0.000 0.000 0.244 180 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 180 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486