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 1a3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIK cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG DNNAcAASVc DcDRLAAIcF DATA SEQUENCE AGAPYNDNNY NIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.618 175.510 0.180 0.000 1.280 1 N CA 0.000 53.086 53.050 0.061 0.000 0.885 1 N CB 0.000 38.559 38.487 0.120 0.000 1.341 2 L N 0.233 121.681 121.223 0.376 0.000 2.034 2 L HA -0.109 4.230 4.340 -0.000 0.000 0.217 2 L C 1.519 178.412 176.870 0.039 0.000 1.077 2 L CA 2.015 57.106 54.840 0.420 0.000 0.769 2 L CB -0.955 41.327 42.059 0.372 0.000 0.890 2 L HN 0.695 nan 8.230 nan 0.000 0.435 3 Y N -0.594 119.684 120.300 -0.036 0.000 2.293 3 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 3 Y C 2.660 178.466 175.900 -0.155 0.000 1.137 3 Y CA 1.610 59.601 58.100 -0.182 0.000 1.202 3 Y CB -0.289 38.102 38.460 -0.115 0.000 0.990 3 Y HN 0.365 nan 8.280 nan 0.000 0.537 4 Q N -1.368 118.452 119.800 0.032 0.000 2.172 4 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 4 Q C 1.951 177.923 176.000 -0.047 0.000 0.964 4 Q CA 1.212 56.956 55.803 -0.099 0.000 0.855 4 Q CB -0.332 28.148 28.738 -0.430 0.000 0.918 4 Q HN 0.450 nan 8.270 nan 0.000 0.444 5 F N 2.198 122.094 119.950 -0.089 0.000 2.146 5 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 5 F C 2.132 177.906 175.800 -0.045 0.000 1.096 5 F CA 1.419 59.420 58.000 0.002 0.000 1.275 5 F CB -0.270 38.839 39.000 0.181 0.000 1.008 5 F HN -0.141 nan 8.300 nan 0.000 0.480 6 K N 0.164 120.390 120.400 -0.289 0.000 2.063 6 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 6 K C 1.867 178.328 176.600 -0.231 0.000 1.048 6 K CA 1.798 57.728 56.287 -0.595 0.000 0.928 6 K CB -0.229 31.533 32.500 -1.231 0.000 0.713 6 K HN 0.222 nan 8.250 nan 0.000 0.442 7 N N 0.476 119.109 118.700 -0.112 0.000 2.216 7 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 7 N C 1.786 177.336 175.510 0.066 0.000 1.017 7 N CA 1.174 54.235 53.050 0.018 0.000 0.861 7 N CB -0.101 38.463 38.487 0.128 0.000 0.986 7 N HN 0.293 nan 8.380 nan 0.000 0.428 8 M N 0.463 120.079 119.600 0.027 0.000 2.108 8 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 8 M C 1.975 178.277 176.300 0.003 0.000 1.066 8 M CA 1.326 56.653 55.300 0.045 0.000 1.107 8 M CB -0.381 32.233 32.600 0.024 0.000 1.356 8 M HN 0.068 nan 8.290 nan 0.000 0.406 9 I N -0.105 120.423 120.570 -0.070 0.000 2.226 9 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 9 I C 2.452 178.571 176.117 0.004 0.000 1.100 9 I CA 1.093 62.333 61.300 -0.100 0.000 1.374 9 I CB -0.415 37.479 38.000 -0.177 0.000 1.057 9 I HN 0.188 nan 8.210 nan 0.000 0.413 10 K N 0.587 121.003 120.400 0.027 0.000 2.211 10 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 10 K C 2.124 178.757 176.600 0.054 0.000 1.050 10 K CA 1.229 57.547 56.287 0.051 0.000 0.945 10 K CB -0.763 31.760 32.500 0.039 0.000 0.732 10 K HN 0.391 nan 8.250 nan 0.000 0.451 11 c N 0.222 118.858 118.600 0.060 0.000 2.453 11 c HA -0.051 4.519 4.570 -0.000 0.000 0.277 11 c C 2.584 176.704 174.090 0.050 0.000 1.262 11 c CA 1.951 58.321 56.329 0.068 0.000 1.718 11 c CB -1.098 41.474 42.510 0.104 0.000 2.031 11 c HN 0.734 nan 8.230 nan 0.000 0.480 12 T N -1.724 112.852 114.554 0.037 0.000 3.009 12 T HA 0.121 4.470 4.350 -0.000 0.000 0.258 12 T C 0.506 175.234 174.700 0.046 0.000 1.063 12 T CA 1.055 63.173 62.100 0.030 0.000 1.139 12 T CB -0.219 68.650 68.868 0.002 0.000 0.890 12 T HN 0.288 nan 8.240 nan 0.000 0.471 13 V N 3.136 123.087 119.914 0.062 0.000 2.383 13 V HA 0.338 4.458 4.120 -0.000 0.000 0.261 13 V C -1.817 174.334 176.094 0.095 0.000 0.987 13 V CA -1.673 60.688 62.300 0.101 0.000 0.853 13 V CB 1.073 33.010 31.823 0.191 0.000 1.095 13 V HN 0.169 nan 8.190 nan 0.000 0.461 14 P HA -0.102 nan 4.420 nan 0.000 0.223 14 P C 1.485 178.813 177.300 0.047 0.000 1.151 14 P CA 1.440 64.573 63.100 0.055 0.000 0.787 14 P CB 0.431 32.156 31.700 0.041 0.000 0.788 15 S N -1.490 114.232 115.700 0.038 0.000 2.436 15 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 15 S C 1.346 175.937 174.600 -0.016 0.000 1.014 15 S CA -0.067 58.139 58.200 0.009 0.000 0.950 15 S CB -0.393 62.804 63.200 -0.004 0.000 0.784 15 S HN 0.032 nan 8.310 nan 0.000 0.504 16 R N 1.434 121.933 120.500 -0.001 0.000 2.532 16 R HA 0.510 4.850 4.340 -0.000 0.000 0.272 16 R C -0.081 176.229 176.300 0.016 0.000 1.032 16 R CA -0.186 55.868 56.100 -0.076 0.000 1.089 16 R CB 1.329 31.555 30.300 -0.122 0.000 1.098 16 R HN 0.314 nan 8.270 nan 0.000 0.526 17 S N 1.000 116.675 115.700 -0.042 0.000 2.610 17 S HA 0.053 4.522 4.470 -0.000 0.000 0.273 17 S C 1.135 175.827 174.600 0.153 0.000 1.274 17 S CA -0.877 57.375 58.200 0.087 0.000 1.023 17 S CB 0.597 63.877 63.200 0.132 0.000 0.962 17 S HN 0.765 nan 8.310 nan 0.000 0.523 18 W N 3.794 125.054 121.300 -0.068 0.000 2.350 18 W HA -0.159 4.500 4.660 -0.000 0.000 0.289 18 W C 0.697 177.131 176.519 -0.142 0.000 1.215 18 W CA 1.007 58.271 57.345 -0.135 0.000 1.236 18 W CB -0.433 28.784 29.460 -0.406 0.000 1.130 18 W HN 0.884 nan 8.180 nan 0.000 0.541 19 W N 1.471 122.802 121.300 0.051 0.000 2.374 19 W HA -0.187 4.473 4.660 -0.000 0.000 0.288 19 W C 2.024 178.490 176.519 -0.088 0.000 1.218 19 W CA 1.184 58.484 57.345 -0.075 0.000 1.245 19 W CB -0.772 28.723 29.460 0.057 0.000 1.126 19 W HN -0.153 nan 8.180 nan 0.000 0.545 20 D N -0.639 119.721 120.400 -0.066 0.000 2.218 20 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 20 D C 1.422 177.570 176.300 -0.252 0.000 0.976 20 D CA 1.231 55.042 54.000 -0.314 0.000 0.853 20 D CB -0.607 39.690 40.800 -0.838 0.000 0.939 20 D HN 0.159 nan 8.370 nan 0.000 0.481 21 F N -0.056 119.832 119.950 -0.103 0.000 2.749 21 F HA 0.351 4.878 4.527 -0.000 0.000 0.300 21 F C 2.112 177.748 175.800 -0.274 0.000 1.103 21 F CA -0.203 57.651 58.000 -0.244 0.000 1.342 21 F CB -0.072 38.692 39.000 -0.394 0.000 1.098 21 F HN -0.115 nan 8.300 nan 0.000 0.586 22 A N -1.183 121.543 122.820 -0.157 0.000 2.169 22 A HA 0.013 4.333 4.320 -0.000 0.000 0.212 22 A C 0.393 177.982 177.584 0.009 0.000 1.153 22 A CA 1.119 53.022 52.037 -0.222 0.000 0.756 22 A CB -0.156 18.635 19.000 -0.349 0.000 0.813 22 A HN 0.170 nan 8.150 nan 0.000 0.471 23 D N -1.773 118.693 120.400 0.110 0.000 2.934 23 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 23 D C -1.690 174.643 176.300 0.055 0.000 1.293 23 D CA -0.228 53.788 54.000 0.027 0.000 0.812 23 D CB -0.203 40.549 40.800 -0.081 0.000 1.439 23 D HN 0.180 nan 8.370 nan 0.000 0.555 24 Y N 1.321 121.596 120.300 -0.041 0.000 2.457 24 Y HA 0.525 5.074 4.550 -0.000 0.000 0.343 24 Y C 0.846 176.708 175.900 -0.063 0.000 0.994 24 Y CA 0.662 58.728 58.100 -0.055 0.000 1.031 24 Y CB 1.685 40.119 38.460 -0.044 0.000 1.246 24 Y HN 0.407 nan 8.280 nan 0.000 0.449 25 G N 2.302 110.914 108.800 -0.314 0.000 2.578 25 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.275 25 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.275 25 G C 0.648 175.498 174.900 -0.083 0.000 1.271 25 G CA 0.143 45.143 45.100 -0.167 0.000 0.941 25 G HN 0.960 nan 8.290 nan 0.000 0.564 26 c N -1.318 117.258 118.600 -0.040 0.000 2.735 26 c HA 0.436 5.006 4.570 -0.000 0.000 0.271 26 c C 1.910 175.764 174.090 -0.394 0.000 1.281 26 c CA 1.256 57.449 56.329 -0.226 0.000 1.719 26 c CB -1.014 41.324 42.510 -0.288 0.000 2.024 26 c HN 0.502 nan 8.230 nan 0.000 0.566 27 Y N -1.446 118.887 120.300 0.055 0.000 2.452 27 Y HA 0.246 4.796 4.550 -0.000 0.000 0.262 27 Y C 1.391 177.356 175.900 0.108 0.000 1.089 27 Y CA -0.393 57.755 58.100 0.080 0.000 1.262 27 Y CB -0.242 38.270 38.460 0.088 0.000 1.236 27 Y HN 0.067 nan 8.280 nan 0.000 0.512 28 c N 2.074 120.821 118.600 0.246 0.000 2.619 28 c HA 0.465 5.034 4.570 -0.000 0.000 0.389 28 c C 1.754 175.923 174.090 0.132 0.000 1.314 28 c CA 0.542 56.986 56.329 0.193 0.000 1.678 28 c CB -0.755 41.852 42.510 0.161 0.000 2.398 28 c HN 0.942 nan 8.230 nan 0.000 0.582 29 G N 3.669 112.555 108.800 0.144 0.000 2.212 29 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.266 29 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.266 29 G C -0.021 174.931 174.900 0.087 0.000 0.978 29 G CA 0.733 45.887 45.100 0.091 0.000 0.632 29 G HN 0.995 nan 8.290 nan 0.000 0.537 30 R N -2.275 118.277 120.500 0.086 0.000 2.824 30 R HA 0.597 4.937 4.340 -0.000 0.000 0.267 30 R C 0.164 176.464 176.300 -0.000 0.000 1.035 30 R CA 0.146 56.272 56.100 0.044 0.000 0.887 30 R CB 0.383 30.688 30.300 0.009 0.000 1.262 30 R HN 1.982 nan 8.270 nan 0.000 0.487 31 G N -0.600 108.184 108.800 -0.027 0.000 2.721 31 G HA2 0.323 4.283 3.960 -0.000 0.000 0.686 31 G HA3 0.323 4.283 3.960 -0.000 0.000 0.686 31 G C 0.192 175.025 174.900 -0.111 0.000 1.236 31 G CA -0.241 44.787 45.100 -0.119 0.000 0.786 31 G HN 1.405 nan 8.290 nan 0.000 0.616 32 G N -0.550 108.172 108.800 -0.129 0.000 4.008 32 G HA2 0.735 4.695 3.960 -0.000 0.000 0.278 32 G HA3 0.735 4.695 3.960 -0.000 0.000 0.278 32 G C 0.446 175.365 174.900 0.030 0.000 1.021 32 G CA 1.333 46.454 45.100 0.034 0.000 0.833 32 G HN 2.104 nan 8.290 nan 0.000 0.454 33 S N -1.221 114.325 115.700 -0.257 0.000 2.685 33 S HA 0.904 5.374 4.470 -0.000 0.000 0.282 33 S C 0.068 174.548 174.600 -0.200 0.000 1.159 33 S CA 0.092 58.240 58.200 -0.087 0.000 0.833 33 S CB 2.161 65.349 63.200 -0.020 0.000 1.151 33 S HN 1.878 nan 8.310 nan 0.000 0.485 34 G N 0.119 108.932 108.800 0.022 0.000 2.655 34 G HA2 0.115 4.074 3.960 -0.000 0.000 0.680 34 G HA3 0.115 4.074 3.960 -0.000 0.000 0.680 34 G C -0.564 174.442 174.900 0.176 0.000 1.302 34 G CA -0.462 44.658 45.100 0.033 0.000 0.872 34 G HN 1.319 nan 8.290 nan 0.000 0.540 35 T N 3.163 117.790 114.554 0.122 0.000 2.780 35 T HA 0.557 4.906 4.350 -0.000 0.000 0.294 35 T C -2.095 172.718 174.700 0.187 0.000 0.949 35 T CA -0.417 61.768 62.100 0.141 0.000 1.074 35 T CB 1.368 70.277 68.868 0.068 0.000 0.910 35 T HN 0.541 nan 8.240 nan 0.000 0.501 36 P HA 0.013 nan 4.420 nan 0.000 0.262 36 P C 1.250 178.618 177.300 0.113 0.000 1.182 36 P CA -0.279 62.954 63.100 0.222 0.000 0.761 36 P CB 0.391 32.147 31.700 0.093 0.000 0.795 37 V N -0.012 119.954 119.914 0.087 0.000 2.548 37 V HA -0.027 4.093 4.120 -0.000 0.000 0.249 37 V C 0.512 176.620 176.094 0.024 0.000 1.055 37 V CA 1.788 64.099 62.300 0.019 0.000 1.065 37 V CB -1.050 30.737 31.823 -0.059 0.000 0.681 37 V HN 0.629 nan 8.190 nan 0.000 0.462 38 D N -2.890 117.548 120.400 0.064 0.000 2.713 38 D HA 0.175 4.814 4.640 -0.000 0.000 0.306 38 D C 0.101 176.452 176.300 0.085 0.000 1.299 38 D CA -0.138 53.903 54.000 0.067 0.000 0.823 38 D CB 0.292 41.135 40.800 0.071 0.000 1.353 38 D HN -0.095 nan 8.370 nan 0.000 0.447 39 D N -0.413 120.031 120.400 0.072 0.000 2.123 39 D HA -0.112 4.527 4.640 -0.000 0.000 0.196 39 D C 1.862 178.209 176.300 0.079 0.000 0.992 39 D CA 0.974 55.014 54.000 0.067 0.000 0.833 39 D CB -0.087 40.748 40.800 0.059 0.000 0.954 39 D HN 0.276 nan 8.370 nan 0.000 0.455 40 L N 1.247 122.517 121.223 0.079 0.000 2.012 40 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 40 L C 1.677 178.578 176.870 0.051 0.000 1.073 40 L CA 1.885 56.734 54.840 0.015 0.000 0.748 40 L CB -0.815 41.155 42.059 -0.148 0.000 0.891 40 L HN -0.149 nan 8.230 nan 0.000 0.431 41 D N -0.983 119.517 120.400 0.165 0.000 2.182 41 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 41 D C 2.218 178.593 176.300 0.126 0.000 0.986 41 D CA 0.648 54.774 54.000 0.210 0.000 0.847 41 D CB -0.019 40.929 40.800 0.246 0.000 0.942 41 D HN 0.071 nan 8.370 nan 0.000 0.467 42 R N 0.039 120.583 120.500 0.073 0.000 2.081 42 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 42 R C 2.424 178.742 176.300 0.030 0.000 1.131 42 R CA 0.584 56.688 56.100 0.006 0.000 0.960 42 R CB -1.275 29.032 30.300 0.011 0.000 0.856 42 R HN 0.316 nan 8.270 nan 0.000 0.436 43 c N -0.569 118.094 118.600 0.106 0.000 2.398 43 c HA -0.181 4.389 4.570 -0.000 0.000 0.276 43 c C 2.951 177.188 174.090 0.246 0.000 1.222 43 c CA 0.838 57.284 56.329 0.195 0.000 1.746 43 c CB -1.192 41.542 42.510 0.372 0.000 2.039 43 c HN 0.531 nan 8.230 nan 0.000 0.470 44 c N -0.205 118.547 118.600 0.253 0.000 2.435 44 c HA -0.142 4.428 4.570 -0.000 0.000 0.279 44 c C 2.761 176.947 174.090 0.159 0.000 1.321 44 c CA 1.185 57.680 56.329 0.277 0.000 1.752 44 c CB -1.605 41.064 42.510 0.266 0.000 1.959 44 c HN 0.707 nan 8.230 nan 0.000 0.500 45 Q N 0.707 120.478 119.800 -0.047 0.000 2.079 45 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 45 Q C 2.177 178.088 176.000 -0.150 0.000 0.974 45 Q CA 1.742 57.337 55.803 -0.346 0.000 0.840 45 Q CB -0.023 28.257 28.738 -0.762 0.000 0.898 45 Q HN 0.512 nan 8.270 nan 0.000 0.430 46 V N 0.839 120.710 119.914 -0.073 0.000 2.343 46 V HA -0.281 3.838 4.120 -0.000 0.000 0.247 46 V C 2.438 178.509 176.094 -0.038 0.000 1.051 46 V CA 2.164 64.437 62.300 -0.046 0.000 1.036 46 V CB -0.896 30.916 31.823 -0.018 0.000 0.654 46 V HN 0.574 nan 8.190 nan 0.000 0.451 47 H N -0.161 118.845 119.070 -0.106 0.000 2.353 47 H HA -0.207 4.349 4.556 -0.000 0.000 0.300 47 H C 2.252 177.418 175.328 -0.271 0.000 1.090 47 H CA 2.156 58.070 56.048 -0.224 0.000 1.327 47 H CB 0.085 29.716 29.762 -0.217 0.000 1.383 47 H HN 0.560 nan 8.280 nan 0.000 0.508 48 D N -0.102 120.226 120.400 -0.120 0.000 2.117 48 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 48 D C 1.896 178.163 176.300 -0.055 0.000 0.987 48 D CA 1.189 55.149 54.000 -0.067 0.000 0.829 48 D CB -0.076 40.791 40.800 0.112 0.000 0.961 48 D HN 0.258 nan 8.370 nan 0.000 0.460 49 N N -0.326 118.338 118.700 -0.059 0.000 2.166 49 N HA -0.143 4.596 4.740 -0.000 0.000 0.186 49 N C 1.827 177.304 175.510 -0.055 0.000 1.019 49 N CA 0.674 53.699 53.050 -0.040 0.000 0.856 49 N CB -0.896 37.562 38.487 -0.049 0.000 0.993 49 N HN 0.331 nan 8.380 nan 0.000 0.426 50 c N 0.216 118.749 118.600 -0.112 0.000 2.429 50 c HA -0.091 4.479 4.570 -0.000 0.000 0.277 50 c C 2.381 176.452 174.090 -0.032 0.000 1.262 50 c CA 0.367 56.630 56.329 -0.109 0.000 1.733 50 c CB -1.326 41.077 42.510 -0.178 0.000 2.010 50 c HN 0.362 nan 8.230 nan 0.000 0.483 51 Y N 1.762 121.878 120.300 -0.306 0.000 2.242 51 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 51 Y C 2.513 178.330 175.900 -0.138 0.000 1.137 51 Y CA 1.321 59.260 58.100 -0.268 0.000 1.181 51 Y CB -0.951 37.322 38.460 -0.312 0.000 0.989 51 Y HN 0.455 nan 8.280 nan 0.000 0.527 52 N N 0.132 118.873 118.700 0.068 0.000 2.244 52 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 52 N C 1.823 177.337 175.510 0.006 0.000 1.016 52 N CA 1.145 54.219 53.050 0.039 0.000 0.866 52 N CB -0.163 38.348 38.487 0.040 0.000 0.980 52 N HN 0.309 nan 8.380 nan 0.000 0.430 53 E N 1.167 121.361 120.200 -0.009 0.000 2.072 53 E HA 0.061 4.411 4.350 -0.000 0.000 0.191 53 E C 1.770 178.345 176.600 -0.042 0.000 0.985 53 E CA 0.998 57.383 56.400 -0.025 0.000 0.801 53 E CB -0.329 29.351 29.700 -0.032 0.000 0.750 53 E HN 0.295 nan 8.360 nan 0.000 0.452 54 A N 0.622 123.407 122.820 -0.059 0.000 2.019 54 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 54 A C 1.850 179.375 177.584 -0.099 0.000 1.164 54 A CA 1.468 53.448 52.037 -0.095 0.000 0.644 54 A CB -0.500 18.414 19.000 -0.142 0.000 0.805 54 A HN 0.290 nan 8.150 nan 0.000 0.449 55 E N -0.295 119.862 120.200 -0.072 0.000 2.472 55 E HA -0.100 4.250 4.350 -0.000 0.000 0.200 55 E C 1.479 178.060 176.600 -0.032 0.000 1.046 55 E CA 0.509 56.883 56.400 -0.043 0.000 0.871 55 E CB -0.039 29.668 29.700 0.012 0.000 0.806 55 E HN 0.580 nan 8.360 nan 0.000 0.533 56 K N 0.352 120.729 120.400 -0.037 0.000 2.366 56 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 56 K C 0.535 177.104 176.600 -0.051 0.000 1.044 56 K CA 0.308 56.577 56.287 -0.030 0.000 0.973 56 K CB 0.207 32.692 32.500 -0.026 0.000 0.767 56 K HN 0.105 nan 8.250 nan 0.000 0.475 57 I N 2.318 122.841 120.570 -0.078 0.000 2.452 57 I HA -0.050 4.119 4.170 -0.000 0.000 0.287 57 I C 0.052 176.087 176.117 -0.136 0.000 1.079 57 I CA -0.129 61.111 61.300 -0.100 0.000 1.387 57 I CB 1.087 39.019 38.000 -0.114 0.000 1.404 57 I HN -0.034 nan 8.210 nan 0.000 0.522 58 S N 5.325 120.954 115.700 -0.119 0.000 2.673 58 S HA 0.103 4.572 4.470 -0.000 0.000 0.308 58 S C 1.218 175.653 174.600 -0.274 0.000 1.246 58 S CA 0.609 58.724 58.200 -0.142 0.000 1.077 58 S CB 0.301 63.445 63.200 -0.093 0.000 0.814 58 S HN 1.126 nan 8.310 nan 0.000 0.503 59 G N 1.814 110.369 108.800 -0.409 0.000 2.148 59 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.254 59 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.254 59 G C 0.302 174.434 174.900 -1.280 0.000 0.981 59 G CA 0.042 44.574 45.100 -0.947 0.000 0.670 59 G HN 0.879 nan 8.290 nan 0.000 0.528 60 c N 2.142 120.292 118.600 -0.751 0.000 2.373 60 c HA 0.681 5.250 4.570 -0.000 0.000 0.354 60 c C -0.046 173.817 174.090 -0.378 0.000 1.249 60 c CA -0.835 55.200 56.329 -0.489 0.000 1.784 60 c CB -0.842 41.510 42.510 -0.265 0.000 2.408 60 c HN 0.367 nan 8.230 nan 0.000 0.542 61 W N 7.970 129.236 121.300 -0.056 0.000 2.485 61 W HA 0.327 4.987 4.660 -0.000 0.000 0.297 61 W C -1.776 174.619 176.519 -0.206 0.000 0.999 61 W CA -2.354 54.932 57.345 -0.100 0.000 1.512 61 W CB 0.214 29.714 29.460 0.066 0.000 1.322 61 W HN 0.575 nan 8.180 nan 0.000 0.419 62 P HA -0.291 nan 4.420 nan 0.000 0.219 62 P C 1.310 178.355 177.300 -0.425 0.000 1.161 62 P CA 2.370 65.101 63.100 -0.615 0.000 0.909 62 P CB 0.136 30.885 31.700 -1.585 0.000 0.793 63 Y N -3.163 117.021 120.300 -0.194 0.000 2.497 63 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 63 Y C 1.849 177.845 175.900 0.160 0.000 1.137 63 Y CA 0.928 59.018 58.100 -0.017 0.000 1.285 63 Y CB -0.570 37.834 38.460 -0.093 0.000 0.991 63 Y HN -0.041 nan 8.280 nan 0.000 0.556 64 F N -0.896 119.192 119.950 0.229 0.000 2.717 64 F HA 0.234 4.761 4.527 -0.000 0.000 0.297 64 F C 0.968 176.856 175.800 0.147 0.000 1.113 64 F CA -0.500 57.621 58.000 0.202 0.000 1.319 64 F CB -0.295 38.849 39.000 0.240 0.000 1.097 64 F HN -0.336 nan 8.300 nan 0.000 0.595 65 K N 1.322 121.887 120.400 0.275 0.000 2.349 65 K HA 0.220 4.540 4.320 -0.000 0.000 0.288 65 K C -0.141 176.506 176.600 0.078 0.000 1.058 65 K CA 0.240 56.624 56.287 0.161 0.000 0.953 65 K CB 0.315 32.870 32.500 0.092 0.000 0.997 65 K HN -0.082 nan 8.250 nan 0.000 0.477 66 T N 5.139 119.724 114.554 0.051 0.000 2.907 66 T HA 0.313 4.663 4.350 -0.000 0.000 0.298 66 T C -0.661 174.060 174.700 0.035 0.000 1.017 66 T CA -0.009 62.065 62.100 -0.043 0.000 1.118 66 T CB 0.059 68.924 68.868 -0.004 0.000 0.948 66 T HN 0.518 nan 8.240 nan 0.000 0.531 67 Y N -1.113 119.242 120.300 0.091 0.000 2.669 67 Y HA 0.758 5.308 4.550 -0.000 0.000 0.335 67 Y C -0.499 175.495 175.900 0.156 0.000 1.116 67 Y CA -1.806 56.346 58.100 0.088 0.000 1.081 67 Y CB 0.697 39.190 38.460 0.055 0.000 1.297 67 Y HN 0.391 nan 8.280 nan 0.000 0.484 68 S N 1.745 117.703 115.700 0.429 0.000 2.422 68 S HA 0.585 5.054 4.470 -0.000 0.000 0.308 68 S C -1.413 173.415 174.600 0.380 0.000 1.097 68 S CA -0.606 57.776 58.200 0.304 0.000 1.099 68 S CB -0.324 62.962 63.200 0.144 0.000 0.976 68 S HN 0.692 nan 8.310 nan 0.000 0.471 69 Y N 0.643 121.061 120.300 0.196 0.000 2.728 69 Y HA 0.828 5.378 4.550 -0.000 0.000 0.330 69 Y C -0.981 174.977 175.900 0.096 0.000 1.234 69 Y CA -1.394 56.790 58.100 0.140 0.000 1.070 69 Y CB 1.035 39.627 38.460 0.220 0.000 1.300 69 Y HN 0.502 nan 8.280 nan 0.000 0.467 70 E N 0.318 120.396 120.200 -0.204 0.000 2.352 70 E HA 0.486 4.836 4.350 -0.000 0.000 0.280 70 E C -2.127 174.432 176.600 -0.069 0.000 0.930 70 E CA -0.879 55.335 56.400 -0.310 0.000 0.765 70 E CB 2.149 31.759 29.700 -0.149 0.000 1.219 70 E HN 1.000 nan 8.360 nan 0.000 0.434 71 c N 3.860 122.415 118.600 -0.076 0.000 2.258 71 c HA 0.560 5.130 4.570 -0.000 0.000 0.321 71 c C -0.306 173.788 174.090 0.006 0.000 1.168 71 c CA -0.324 56.035 56.329 0.049 0.000 1.531 71 c CB -0.688 41.890 42.510 0.114 0.000 2.095 71 c HN 0.577 nan 8.230 nan 0.000 0.449 72 S N 6.595 122.301 115.700 0.010 0.000 3.700 72 S HA 0.203 4.673 4.470 -0.000 0.000 0.192 72 S C -0.455 174.153 174.600 0.013 0.000 1.430 72 S CA -0.185 58.016 58.200 0.001 0.000 0.999 72 S CB -0.203 62.996 63.200 -0.002 0.000 1.411 72 S HN 0.922 nan 8.310 nan 0.000 0.491 73 Q N 0.472 120.283 119.800 0.018 0.000 2.527 73 Q HA -0.254 4.086 4.340 -0.000 0.000 0.239 73 Q C 1.049 177.065 176.000 0.026 0.000 1.336 73 Q CA 1.150 56.967 55.803 0.023 0.000 0.764 73 Q CB -2.065 26.683 28.738 0.016 0.000 0.859 73 Q HN 1.049 nan 8.270 nan 0.000 0.306 74 G N 0.998 109.819 108.800 0.035 0.000 2.383 74 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.229 74 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.229 74 G C 0.249 175.170 174.900 0.035 0.000 1.089 74 G CA 0.257 45.377 45.100 0.033 0.000 0.640 74 G HN 0.712 nan 8.290 nan 0.000 0.510 75 T N 2.143 116.717 114.554 0.034 0.000 2.806 75 T HA 0.646 4.995 4.350 -0.000 0.000 0.290 75 T C 0.105 174.838 174.700 0.053 0.000 0.966 75 T CA -0.065 62.056 62.100 0.034 0.000 1.060 75 T CB 1.499 70.381 68.868 0.023 0.000 0.927 75 T HN 0.376 nan 8.240 nan 0.000 0.485 76 L N 3.333 124.592 121.223 0.060 0.000 2.329 76 L HA 0.626 4.965 4.340 -0.000 0.000 0.279 76 L C -0.022 176.893 176.870 0.075 0.000 1.014 76 L CA -0.650 54.249 54.840 0.098 0.000 0.814 76 L CB 1.941 44.057 42.059 0.095 0.000 1.257 76 L HN 0.650 nan 8.230 nan 0.000 0.424 77 T N 0.475 115.090 114.554 0.101 0.000 2.971 77 T HA 0.273 4.623 4.350 -0.000 0.000 0.304 77 T C -0.844 173.913 174.700 0.096 0.000 1.038 77 T CA -0.451 61.687 62.100 0.063 0.000 1.007 77 T CB 1.383 70.270 68.868 0.033 0.000 1.055 77 T HN 0.429 nan 8.240 nan 0.000 0.451 78 c N 3.782 122.411 118.600 0.048 0.000 2.325 78 c HA 0.399 4.969 4.570 -0.000 0.000 0.347 78 c C 0.944 175.054 174.090 0.033 0.000 1.263 78 c CA -0.950 55.402 56.329 0.039 0.000 1.806 78 c CB -0.774 41.700 42.510 -0.061 0.000 2.405 78 c HN 0.786 nan 8.230 nan 0.000 0.537 79 K N 1.877 122.312 120.400 0.058 0.000 2.258 79 K HA 0.247 4.566 4.320 -0.000 0.000 0.264 79 K C 1.399 178.012 176.600 0.022 0.000 1.007 79 K CA 0.101 56.408 56.287 0.034 0.000 0.941 79 K CB 0.566 33.088 32.500 0.037 0.000 0.966 79 K HN 0.899 nan 8.250 nan 0.000 0.480 80 G N 1.592 110.399 108.800 0.010 0.000 2.535 80 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 80 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 80 G C 0.772 175.676 174.900 0.007 0.000 1.122 80 G CA 0.997 46.099 45.100 0.004 0.000 0.769 80 G HN 0.886 nan 8.290 nan 0.000 0.549 81 D N -0.278 120.131 120.400 0.016 0.000 2.363 81 D HA -0.023 4.617 4.640 -0.000 0.000 0.226 81 D C 0.556 176.869 176.300 0.022 0.000 1.020 81 D CA -0.339 53.671 54.000 0.017 0.000 0.892 81 D CB -0.086 40.726 40.800 0.019 0.000 0.900 81 D HN -0.003 nan 8.370 nan 0.000 0.531 82 N N 1.297 120.013 118.700 0.027 0.000 2.518 82 N HA 0.073 4.813 4.740 -0.000 0.000 0.266 82 N C 0.083 175.597 175.510 0.007 0.000 1.196 82 N CA -0.218 52.850 53.050 0.030 0.000 0.947 82 N CB 0.623 39.129 38.487 0.032 0.000 1.098 82 N HN 0.496 nan 8.380 nan 0.000 0.450 83 N N -0.079 118.623 118.700 0.005 0.000 2.322 83 N HA 0.282 5.021 4.740 -0.000 0.000 0.270 83 N C 1.010 176.503 175.510 -0.028 0.000 1.286 83 N CA -0.332 52.709 53.050 -0.015 0.000 0.948 83 N CB 0.344 38.819 38.487 -0.020 0.000 1.164 83 N HN 0.373 nan 8.380 nan 0.000 0.551 84 A N -0.593 122.203 122.820 -0.041 0.000 1.877 84 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 84 A C 2.433 179.978 177.584 -0.065 0.000 1.186 84 A CA 1.647 53.653 52.037 -0.052 0.000 0.620 84 A CB -1.499 17.467 19.000 -0.056 0.000 0.822 84 A HN 0.837 nan 8.150 nan 0.000 0.443 85 c N -0.653 117.902 118.600 -0.075 0.000 2.429 85 c HA 0.095 4.665 4.570 -0.000 0.000 0.277 85 c C 3.139 177.191 174.090 -0.064 0.000 1.262 85 c CA 1.316 57.590 56.329 -0.092 0.000 1.733 85 c CB -1.359 41.081 42.510 -0.117 0.000 2.010 85 c HN 0.671 nan 8.230 nan 0.000 0.483 86 A N 0.416 123.223 122.820 -0.021 0.000 1.902 86 A HA 0.140 4.459 4.320 -0.000 0.000 0.217 86 A C 2.497 180.057 177.584 -0.040 0.000 1.181 86 A CA 2.217 54.279 52.037 0.040 0.000 0.623 86 A CB -1.199 17.855 19.000 0.090 0.000 0.818 86 A HN 0.882 nan 8.150 nan 0.000 0.443 87 A N -0.786 121.999 122.820 -0.058 0.000 1.930 87 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 87 A C 2.441 179.945 177.584 -0.134 0.000 1.175 87 A CA 1.976 53.956 52.037 -0.094 0.000 0.627 87 A CB -0.787 18.176 19.000 -0.062 0.000 0.815 87 A HN 0.433 nan 8.150 nan 0.000 0.443 88 S N -0.471 115.160 115.700 -0.114 0.000 2.356 88 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 88 S C 1.906 176.416 174.600 -0.151 0.000 1.032 88 S CA 1.482 59.610 58.200 -0.119 0.000 1.005 88 S CB -0.392 62.746 63.200 -0.103 0.000 0.867 88 S HN 0.345 nan 8.310 nan 0.000 0.449 89 V N 0.517 120.330 119.914 -0.168 0.000 2.358 89 V HA -0.187 3.932 4.120 -0.000 0.000 0.246 89 V C 2.495 178.398 176.094 -0.318 0.000 1.047 89 V CA 1.532 63.726 62.300 -0.177 0.000 1.035 89 V CB -0.752 30.998 31.823 -0.123 0.000 0.658 89 V HN 0.701 nan 8.190 nan 0.000 0.452 90 c N 0.290 118.528 118.600 -0.604 0.000 2.425 90 c HA -0.182 4.387 4.570 -0.000 0.000 0.277 90 c C 2.482 176.290 174.090 -0.471 0.000 1.280 90 c CA 1.629 57.343 56.329 -1.026 0.000 1.744 90 c CB -1.025 40.913 42.510 -0.954 0.000 1.989 90 c HN 0.682 nan 8.230 nan 0.000 0.491 91 D N -0.653 119.573 120.400 -0.289 0.000 2.117 91 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 91 D C 2.236 178.442 176.300 -0.157 0.000 0.982 91 D CA 1.663 55.554 54.000 -0.181 0.000 0.828 91 D CB -0.131 40.590 40.800 -0.132 0.000 0.967 91 D HN 0.566 nan 8.370 nan 0.000 0.464 92 c N 0.610 119.122 118.600 -0.148 0.000 2.413 92 c HA -0.129 4.440 4.570 -0.000 0.000 0.276 92 c C 2.200 176.229 174.090 -0.102 0.000 1.236 92 c CA 0.595 56.849 56.329 -0.126 0.000 1.735 92 c CB -0.821 41.606 42.510 -0.138 0.000 2.031 92 c HN 0.408 nan 8.230 nan 0.000 0.474 93 D N 0.018 120.316 120.400 -0.169 0.000 2.117 93 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 93 D C 2.302 178.519 176.300 -0.140 0.000 0.987 93 D CA 0.925 54.766 54.000 -0.266 0.000 0.829 93 D CB -0.517 40.184 40.800 -0.165 0.000 0.961 93 D HN 0.484 nan 8.370 nan 0.000 0.460 94 R N 0.516 120.929 120.500 -0.144 0.000 2.082 94 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 94 R C 2.433 178.666 176.300 -0.112 0.000 1.136 94 R CA 1.082 57.120 56.100 -0.103 0.000 0.935 94 R CB -0.484 29.759 30.300 -0.094 0.000 0.842 94 R HN 0.164 nan 8.270 nan 0.000 0.430 95 L N 0.424 121.581 121.223 -0.111 0.000 2.043 95 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 95 L C 2.821 179.598 176.870 -0.155 0.000 1.075 95 L CA 1.499 56.278 54.840 -0.101 0.000 0.752 95 L CB -0.703 41.309 42.059 -0.077 0.000 0.891 95 L HN 0.381 nan 8.230 nan 0.000 0.432 96 A N 0.120 122.803 122.820 -0.228 0.000 1.877 96 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 96 A C 2.580 179.649 177.584 -0.857 0.000 1.186 96 A CA 1.835 53.572 52.037 -0.502 0.000 0.620 96 A CB -0.810 17.812 19.000 -0.630 0.000 0.822 96 A HN 0.404 nan 8.150 nan 0.000 0.443 97 A N -0.010 122.476 122.820 -0.556 0.000 1.908 97 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 97 A C 2.133 179.566 177.584 -0.253 0.000 1.181 97 A CA 1.696 53.458 52.037 -0.459 0.000 0.627 97 A CB -0.664 18.229 19.000 -0.178 0.000 0.818 97 A HN 0.528 nan 8.150 nan 0.000 0.445 98 I N -1.144 119.330 120.570 -0.160 0.000 2.252 98 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 98 I C 2.682 178.781 176.117 -0.028 0.000 1.102 98 I CA 1.103 62.364 61.300 -0.065 0.000 1.385 98 I CB -0.528 37.444 38.000 -0.047 0.000 1.064 98 I HN 0.549 nan 8.210 nan 0.000 0.414 99 c N 1.078 119.648 118.600 -0.051 0.000 2.413 99 c HA -0.212 4.358 4.570 -0.000 0.000 0.276 99 c C 2.836 177.055 174.090 0.215 0.000 1.248 99 c CA 0.741 57.108 56.329 0.063 0.000 1.742 99 c CB -1.045 41.504 42.510 0.066 0.000 2.017 99 c HN 0.427 nan 8.230 nan 0.000 0.481 100 F N 1.714 121.608 119.950 -0.094 0.000 2.216 100 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 100 F C 2.589 178.368 175.800 -0.035 0.000 1.085 100 F CA 1.000 58.919 58.000 -0.135 0.000 1.326 100 F CB -1.636 37.076 39.000 -0.479 0.000 1.027 100 F HN 0.319 nan 8.300 nan 0.000 0.497 101 A N 0.052 122.968 122.820 0.160 0.000 1.930 101 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 101 A C 2.592 180.239 177.584 0.105 0.000 1.175 101 A CA 1.726 53.832 52.037 0.114 0.000 0.627 101 A CB -1.338 17.698 19.000 0.060 0.000 0.815 101 A HN 0.380 nan 8.150 nan 0.000 0.443 102 G N -0.791 108.067 108.800 0.098 0.000 2.492 102 G HA2 0.359 4.319 3.960 -0.000 0.000 0.214 102 G HA3 0.359 4.319 3.960 -0.000 0.000 0.214 102 G C 0.786 175.740 174.900 0.090 0.000 1.147 102 G CA 0.623 45.771 45.100 0.081 0.000 0.809 102 G HN 0.795 nan 8.290 nan 0.000 0.533 103 A N 1.632 124.519 122.820 0.111 0.000 2.440 103 A HA 0.565 4.885 4.320 -0.000 0.000 0.251 103 A C -1.809 175.841 177.584 0.109 0.000 1.089 103 A CA -0.923 51.174 52.037 0.101 0.000 0.779 103 A CB 0.189 19.249 19.000 0.099 0.000 1.022 103 A HN 0.226 nan 8.150 nan 0.000 0.492 104 P HA 0.122 nan 4.420 nan 0.000 0.275 104 P C -1.233 176.151 177.300 0.141 0.000 1.228 104 P CA 0.120 63.287 63.100 0.111 0.000 0.786 104 P CB 0.419 32.170 31.700 0.086 0.000 0.927 105 Y N 2.456 122.763 120.300 0.012 0.000 2.353 105 Y HA 0.267 4.816 4.550 -0.000 0.000 0.340 105 Y C 0.238 176.191 175.900 0.088 0.000 0.972 105 Y CA -0.671 57.423 58.100 -0.011 0.000 1.157 105 Y CB 0.573 38.957 38.460 -0.127 0.000 1.157 105 Y HN 0.248 nan 8.280 nan 0.000 0.495 106 N N 4.976 123.692 118.700 0.026 0.000 2.462 106 N HA 0.064 4.804 4.740 -0.000 0.000 0.242 106 N C 0.289 175.782 175.510 -0.027 0.000 1.010 106 N CA -0.045 53.027 53.050 0.037 0.000 0.939 106 N CB 0.688 39.181 38.487 0.010 0.000 1.127 106 N HN 0.747 nan 8.380 nan 0.000 0.509 107 D N 2.174 122.653 120.400 0.132 0.000 2.228 107 D HA -0.141 4.499 4.640 -0.000 0.000 0.203 107 D C 0.696 177.040 176.300 0.073 0.000 0.988 107 D CA 1.006 55.116 54.000 0.183 0.000 0.864 107 D CB 0.235 41.133 40.800 0.162 0.000 0.928 107 D HN 0.531 nan 8.370 nan 0.000 0.469 108 N N 0.221 118.913 118.700 -0.013 0.000 2.512 108 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 108 N C 0.638 176.047 175.510 -0.169 0.000 1.073 108 N CA 0.328 53.343 53.050 -0.059 0.000 0.911 108 N CB -0.218 38.237 38.487 -0.052 0.000 0.964 108 N HN 0.357 nan 8.380 nan 0.000 0.447 109 N N -0.883 117.612 118.700 -0.341 0.000 2.280 109 N HA -0.023 4.717 4.740 -0.000 0.000 0.192 109 N C -0.542 174.517 175.510 -0.751 0.000 1.109 109 N CA -0.251 52.404 53.050 -0.658 0.000 0.855 109 N CB 0.295 38.153 38.487 -1.049 0.000 0.974 109 N HN 0.145 nan 8.380 nan 0.000 0.482 110 Y N 2.599 122.626 120.300 -0.456 0.000 2.335 110 Y HA 0.068 4.617 4.550 -0.000 0.000 0.331 110 Y C 0.731 176.562 175.900 -0.114 0.000 1.094 110 Y CA -0.832 57.168 58.100 -0.168 0.000 1.253 110 Y CB 0.053 38.554 38.460 0.069 0.000 1.203 110 Y HN 0.181 nan 8.280 nan 0.000 0.508 111 N N 5.292 123.536 118.700 -0.760 0.000 2.696 111 N HA -0.243 4.497 4.740 -0.000 0.000 0.256 111 N C -0.927 174.387 175.510 -0.327 0.000 1.031 111 N CA 0.569 53.243 53.050 -0.626 0.000 0.730 111 N CB -0.888 37.068 38.487 -0.886 0.000 0.894 111 N HN 0.759 nan 8.380 nan 0.000 0.544 112 I N -2.474 117.936 120.570 -0.266 0.000 3.110 112 I HA 0.379 4.549 4.170 -0.000 0.000 0.314 112 I C 0.554 176.578 176.117 -0.155 0.000 1.020 112 I CA -0.700 60.483 61.300 -0.195 0.000 1.169 112 I CB 0.623 38.504 38.000 -0.198 0.000 1.437 112 I HN -0.057 nan 8.210 nan 0.000 0.595 113 D N 2.299 122.625 120.400 -0.122 0.000 2.365 113 D HA 0.222 4.862 4.640 -0.000 0.000 0.237 113 D C 0.893 177.135 176.300 -0.096 0.000 1.190 113 D CA -0.079 53.862 54.000 -0.098 0.000 0.867 113 D CB 1.059 41.811 40.800 -0.079 0.000 1.050 113 D HN 0.631 nan 8.370 nan 0.000 0.491 114 L N 3.611 124.775 121.223 -0.097 0.000 2.127 114 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 114 L C 2.475 179.297 176.870 -0.081 0.000 1.089 114 L CA 1.014 55.796 54.840 -0.098 0.000 0.757 114 L CB -0.204 41.796 42.059 -0.098 0.000 0.899 114 L HN 0.298 nan 8.230 nan 0.000 0.434 115 K N -0.030 120.329 120.400 -0.067 0.000 2.097 115 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 115 K C 2.191 178.760 176.600 -0.052 0.000 1.050 115 K CA 1.290 57.545 56.287 -0.054 0.000 0.938 115 K CB -0.143 32.329 32.500 -0.046 0.000 0.718 115 K HN 0.319 nan 8.250 nan 0.000 0.442 116 A N 0.846 123.632 122.820 -0.056 0.000 2.021 116 A HA -0.024 4.295 4.320 -0.000 0.000 0.216 116 A C 1.802 179.354 177.584 -0.053 0.000 1.163 116 A CA 0.829 52.835 52.037 -0.051 0.000 0.676 116 A CB 0.105 19.073 19.000 -0.053 0.000 0.818 116 A HN 0.089 nan 8.150 nan 0.000 0.453 117 R N -1.592 118.868 120.500 -0.065 0.000 2.344 117 R HA 0.146 4.486 4.340 -0.000 0.000 0.209 117 R C -0.165 176.099 176.300 -0.061 0.000 0.886 117 R CA 0.397 56.458 56.100 -0.065 0.000 1.040 117 R CB -0.178 30.070 30.300 -0.086 0.000 1.114 117 R HN 0.427 nan 8.270 nan 0.000 0.547 118 c N 3.079 121.635 118.600 -0.073 0.000 2.572 118 c HA 0.340 4.910 4.570 -0.000 0.000 0.428 118 c C 0.239 174.293 174.090 -0.059 0.000 1.269 118 c CA -0.798 55.482 56.329 -0.082 0.000 1.640 118 c CB -1.469 40.959 42.510 -0.138 0.000 1.977 118 c HN 0.408 nan 8.230 nan 0.000 0.571 119 Q N 0.000 119.780 119.800 -0.034 0.000 2.315 119 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 119 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 119 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481