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 1vs6_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 R N 0.881 121.378 120.500 -0.006 0.000 2.278 2 R HA 0.444 4.784 4.340 -0.000 0.000 0.322 2 R C 0.967 177.262 176.300 -0.009 0.000 1.058 2 R CA -0.198 55.898 56.100 -0.008 0.000 0.991 2 R CB 1.251 31.546 30.300 -0.008 0.000 1.140 2 R HN 0.163 nan 8.270 nan 0.000 0.518 3 V N 1.510 121.419 119.914 -0.009 0.000 2.221 3 V HA -0.184 3.936 4.120 -0.000 0.000 0.240 3 V C 0.776 176.862 176.094 -0.014 0.000 1.041 3 V CA 0.743 63.037 62.300 -0.010 0.000 0.991 3 V CB -0.455 31.362 31.823 -0.010 0.000 0.634 3 V HN 0.687 nan 8.190 nan 0.000 0.450 4 K N 0.029 120.419 120.400 -0.017 0.000 3.177 4 K HA -0.246 4.074 4.320 -0.000 0.000 0.266 4 K C 0.832 177.416 176.600 -0.026 0.000 0.937 4 K CA 0.578 56.852 56.287 -0.022 0.000 0.702 4 K CB -1.268 31.220 32.500 -0.019 0.000 1.365 4 K HN 0.533 nan 8.250 nan 0.000 0.466 5 R N -1.315 119.169 120.500 -0.027 0.000 2.276 5 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 5 R C 2.299 178.570 176.300 -0.047 0.000 1.161 5 R CA 1.324 57.406 56.100 -0.030 0.000 1.007 5 R CB -0.522 29.761 30.300 -0.028 0.000 0.867 5 R HN 0.522 nan 8.270 nan 0.000 0.472 6 G N 1.042 109.809 108.800 -0.055 0.000 2.606 6 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.223 6 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.223 6 G C 1.427 176.286 174.900 -0.068 0.000 1.106 6 G CA 1.481 46.538 45.100 -0.072 0.000 0.745 6 G HN 0.331 nan 8.290 nan 0.000 0.597 7 V N 1.367 121.253 119.914 -0.046 0.000 2.216 7 V HA -0.195 3.925 4.120 -0.000 0.000 0.242 7 V C 2.842 178.914 176.094 -0.036 0.000 1.042 7 V CA 1.888 64.166 62.300 -0.037 0.000 0.991 7 V CB -1.196 30.613 31.823 -0.024 0.000 0.633 7 V HN 0.503 nan 8.190 nan 0.000 0.449 8 I N 0.336 120.891 120.570 -0.025 0.000 2.361 8 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 8 I C 2.649 178.754 176.117 -0.021 0.000 1.133 8 I CA 1.845 63.138 61.300 -0.013 0.000 1.413 8 I CB -1.037 36.963 38.000 0.000 0.000 1.073 8 I HN 0.358 nan 8.210 nan 0.000 0.424 9 A N 2.240 125.027 122.820 -0.056 0.000 1.849 9 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 9 A C 2.489 179.962 177.584 -0.185 0.000 1.202 9 A CA 2.707 54.672 52.037 -0.121 0.000 0.629 9 A CB -0.879 18.013 19.000 -0.180 0.000 0.834 9 A HN 0.524 nan 8.150 nan 0.000 0.447 10 R N -0.011 120.385 120.500 -0.174 0.000 2.117 10 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 10 R C 2.100 178.369 176.300 -0.052 0.000 1.143 10 R CA 2.136 58.148 56.100 -0.146 0.000 0.968 10 R CB -0.788 29.455 30.300 -0.096 0.000 0.863 10 R HN 0.462 nan 8.270 nan 0.000 0.444 11 A N 0.005 122.812 122.820 -0.022 0.000 1.873 11 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 11 A C 2.217 179.832 177.584 0.051 0.000 1.186 11 A CA 1.549 53.593 52.037 0.013 0.000 0.616 11 A CB -0.530 18.476 19.000 0.009 0.000 0.823 11 A HN 0.310 nan 8.150 nan 0.000 0.442 12 R N -0.662 119.886 120.500 0.081 0.000 2.080 12 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 12 R C 2.066 178.455 176.300 0.148 0.000 1.137 12 R CA 2.240 58.415 56.100 0.124 0.000 0.943 12 R CB -0.809 29.586 30.300 0.160 0.000 0.846 12 R HN 0.696 nan 8.270 nan 0.000 0.431 13 H N -0.144 118.869 119.070 -0.095 0.000 2.290 13 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 13 H C 1.817 177.156 175.328 0.018 0.000 1.087 13 H CA 1.941 57.921 56.048 -0.113 0.000 1.291 13 H CB -0.255 29.353 29.762 -0.257 0.000 1.369 13 H HN 0.181 nan 8.280 nan 0.000 0.492 14 K N 1.077 121.555 120.400 0.130 0.000 2.152 14 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 14 K C 2.155 178.786 176.600 0.053 0.000 1.048 14 K CA 1.512 57.842 56.287 0.071 0.000 0.933 14 K CB 0.032 32.554 32.500 0.036 0.000 0.721 14 K HN 0.199 nan 8.250 nan 0.000 0.447 15 K N 0.937 121.371 120.400 0.056 0.000 1.977 15 K HA -0.214 4.106 4.320 -0.000 0.000 0.218 15 K C 2.154 178.765 176.600 0.018 0.000 1.051 15 K CA 2.294 58.601 56.287 0.033 0.000 0.953 15 K CB -0.390 32.131 32.500 0.036 0.000 0.727 15 K HN 0.263 nan 8.250 nan 0.000 0.445 16 I N -0.238 120.350 120.570 0.030 0.000 2.315 16 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 16 I C 2.093 178.203 176.117 -0.011 0.000 1.117 16 I CA 1.143 62.437 61.300 -0.010 0.000 1.404 16 I CB -0.660 37.323 38.000 -0.027 0.000 1.071 16 I HN 0.106 nan 8.210 nan 0.000 0.419 17 L N 0.924 122.174 121.223 0.045 0.000 2.349 17 L HA -0.077 4.263 4.340 -0.000 0.000 0.220 17 L C 1.747 178.598 176.870 -0.031 0.000 1.130 17 L CA 1.417 56.272 54.840 0.026 0.000 0.791 17 L CB -1.016 41.093 42.059 0.082 0.000 0.918 17 L HN 0.317 nan 8.230 nan 0.000 0.444 18 K N 0.439 120.821 120.400 -0.029 0.000 3.233 18 K HA -0.007 4.313 4.320 -0.000 0.000 0.283 18 K C -0.248 176.301 176.600 -0.085 0.000 1.209 18 K CA -0.065 56.196 56.287 -0.044 0.000 1.197 18 K CB -0.187 32.299 32.500 -0.022 0.000 1.431 18 K HN 0.152 nan 8.250 nan 0.000 0.326 19 Q N 0.982 120.690 119.800 -0.152 0.000 2.771 19 Q HA 0.155 4.495 4.340 -0.000 0.000 0.239 19 Q C 0.827 176.679 176.000 -0.247 0.000 1.231 19 Q CA -0.103 55.541 55.803 -0.266 0.000 1.056 19 Q CB 0.895 29.313 28.738 -0.533 0.000 1.284 19 Q HN 0.469 nan 8.270 nan 0.000 0.558 20 A N 2.868 125.613 122.820 -0.125 0.000 1.887 20 A HA -0.341 3.979 4.320 -0.000 0.000 0.225 20 A C 1.940 179.482 177.584 -0.072 0.000 1.464 20 A CA 1.924 53.918 52.037 -0.072 0.000 0.717 20 A CB -0.340 18.643 19.000 -0.028 0.000 0.848 20 A HN 0.491 nan 8.150 nan 0.000 0.477 21 K N -1.679 118.694 120.400 -0.045 0.000 2.227 21 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 21 K C 1.651 178.268 176.600 0.028 0.000 1.045 21 K CA 1.666 57.979 56.287 0.045 0.000 0.931 21 K CB -1.088 31.548 32.500 0.226 0.000 0.721 21 K HN 1.419 nan 8.250 nan 0.000 0.469 22 G N -0.614 108.105 108.800 -0.135 0.000 2.257 22 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.267 22 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.267 22 G C 0.533 175.474 174.900 0.068 0.000 0.984 22 G CA 0.843 45.899 45.100 -0.075 0.000 0.626 22 G HN 0.172 nan 8.290 nan 0.000 0.540 23 Y N -2.337 118.005 120.300 0.070 0.000 2.671 23 Y HA -0.284 4.266 4.550 -0.000 0.000 0.483 23 Y C 0.835 176.854 175.900 0.198 0.000 1.012 23 Y CA 2.198 60.357 58.100 0.098 0.000 3.125 23 Y CB -1.733 36.771 38.460 0.074 0.000 0.996 23 Y HN 1.527 nan 8.280 nan 0.000 0.588 24 Y N -0.342 120.078 120.300 0.200 0.000 2.365 24 Y HA 0.433 4.983 4.550 -0.000 0.000 0.324 24 Y C 0.442 176.388 175.900 0.077 0.000 1.330 24 Y CA 0.209 58.371 58.100 0.103 0.000 1.271 24 Y CB 0.646 39.154 38.460 0.079 0.000 1.306 24 Y HN 1.129 nan 8.280 nan 0.000 0.451 25 G N 3.186 111.651 108.800 -0.558 0.000 2.627 25 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.312 25 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.312 25 G C 1.332 176.117 174.900 -0.192 0.000 1.299 25 G CA 1.384 46.190 45.100 -0.489 0.000 0.989 25 G HN 1.913 nan 8.290 nan 0.000 0.547 26 A N -0.497 122.232 122.820 -0.152 0.000 2.104 26 A HA -0.152 4.168 4.320 -0.000 0.000 0.223 26 A C 2.288 179.856 177.584 -0.026 0.000 1.164 26 A CA 2.337 54.335 52.037 -0.065 0.000 0.659 26 A CB -0.457 18.514 19.000 -0.048 0.000 0.808 26 A HN 0.680 nan 8.150 nan 0.000 0.465 27 R N -0.616 119.884 120.500 -0.000 0.000 2.395 27 R HA -0.003 4.337 4.340 -0.000 0.000 0.203 27 R C 0.873 177.170 176.300 -0.006 0.000 1.076 27 R CA 0.927 57.068 56.100 0.068 0.000 1.059 27 R CB -0.125 30.314 30.300 0.232 0.000 0.860 27 R HN 0.587 nan 8.270 nan 0.000 0.476 28 S N -1.496 114.185 115.700 -0.031 0.000 3.770 28 S HA 0.142 4.612 4.470 -0.000 0.000 0.238 28 S C 1.313 175.903 174.600 -0.015 0.000 1.143 28 S CA -0.558 57.609 58.200 -0.055 0.000 0.869 28 S CB 0.222 63.383 63.200 -0.065 0.000 1.057 28 S HN 0.081 nan 8.310 nan 0.000 0.507 29 R N 1.708 122.200 120.500 -0.013 0.000 2.082 29 R HA 0.043 4.383 4.340 -0.000 0.000 0.234 29 R C 0.674 176.996 176.300 0.038 0.000 1.136 29 R CA 0.973 57.077 56.100 0.006 0.000 0.935 29 R CB -1.054 29.239 30.300 -0.010 0.000 0.842 29 R HN 0.305 nan 8.270 nan 0.000 0.430 30 V N 1.591 121.525 119.914 0.033 0.000 2.583 30 V HA -0.050 4.070 4.120 -0.000 0.000 0.287 30 V C 1.110 177.267 176.094 0.104 0.000 1.051 30 V CA -0.337 62.004 62.300 0.068 0.000 1.010 30 V CB 1.008 32.851 31.823 0.035 0.000 0.988 30 V HN 0.274 nan 8.190 nan 0.000 0.478 31 Y N 5.777 126.094 120.300 0.029 0.000 2.403 31 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 31 Y C 2.325 178.231 175.900 0.010 0.000 1.143 31 Y CA 1.674 59.779 58.100 0.008 0.000 1.257 31 Y CB -0.292 38.169 38.460 0.002 0.000 0.984 31 Y HN 0.766 nan 8.280 nan 0.000 0.550 32 R N 0.261 120.713 120.500 -0.081 0.000 2.153 32 R HA -0.210 4.130 4.340 -0.000 0.000 0.252 32 R C 2.099 178.295 176.300 -0.173 0.000 1.158 32 R CA 1.750 57.766 56.100 -0.140 0.000 0.975 32 R CB -1.971 28.304 30.300 -0.040 0.000 0.871 32 R HN 0.318 nan 8.270 nan 0.000 0.450 33 V N 0.872 120.712 119.914 -0.124 0.000 2.223 33 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 33 V C 2.015 178.030 176.094 -0.133 0.000 1.045 33 V CA 2.754 65.007 62.300 -0.078 0.000 1.004 33 V CB -1.352 30.451 31.823 -0.034 0.000 0.641 33 V HN 0.809 nan 8.190 nan 0.000 0.457 34 A N 0.058 122.748 122.820 -0.217 0.000 2.722 34 A HA -0.395 3.925 4.320 -0.000 0.000 0.331 34 A C 1.681 179.122 177.584 -0.237 0.000 1.052 34 A CA 3.197 55.064 52.037 -0.283 0.000 1.262 34 A CB -1.921 16.814 19.000 -0.441 0.000 0.594 34 A HN 0.868 nan 8.150 nan 0.000 0.441 35 F N -0.566 119.246 119.950 -0.229 0.000 2.411 35 F HA -0.169 4.358 4.527 0.000 0.000 0.299 35 F C 2.583 178.304 175.800 -0.131 0.000 1.077 35 F CA 1.734 59.645 58.000 -0.150 0.000 1.439 35 F CB -0.320 38.595 39.000 -0.142 0.000 1.085 35 F HN 0.427 nan 8.300 nan 0.000 0.564 36 Q N -0.322 119.484 119.800 0.011 0.000 2.178 36 Q HA 0.167 4.507 4.340 -0.000 0.000 0.195 36 Q C 2.225 178.195 176.000 -0.049 0.000 0.960 36 Q CA 1.463 57.253 55.803 -0.022 0.000 0.843 36 Q CB -0.217 28.500 28.738 -0.034 0.000 0.927 36 Q HN 0.276 nan 8.270 nan 0.000 0.487 37 A N -1.172 121.627 122.820 -0.035 0.000 1.969 37 A HA 0.103 4.423 4.320 -0.000 0.000 0.205 37 A C 1.968 179.556 177.584 0.006 0.000 1.364 37 A CA 0.517 52.548 52.037 -0.011 0.000 0.756 37 A CB -0.807 18.256 19.000 0.106 0.000 0.988 37 A HN 0.175 nan 8.150 nan 0.000 0.490 38 V N 0.505 120.436 119.914 0.029 0.000 2.453 38 V HA -0.253 3.867 4.120 -0.000 0.000 0.252 38 V C 2.237 178.285 176.094 -0.076 0.000 1.068 38 V CA 2.119 64.424 62.300 0.009 0.000 1.070 38 V CB -0.402 31.366 31.823 -0.091 0.000 0.664 38 V HN 0.562 nan 8.190 nan 0.000 0.461 39 I N -0.979 119.515 120.570 -0.126 0.000 2.286 39 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 39 I C 2.600 178.640 176.117 -0.128 0.000 1.104 39 I CA 1.178 62.401 61.300 -0.129 0.000 1.397 39 I CB -0.286 37.659 38.000 -0.092 0.000 1.072 39 I HN 0.201 nan 8.210 nan 0.000 0.417 40 K N 0.908 121.201 120.400 -0.178 0.000 2.063 40 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 40 K C 2.112 178.527 176.600 -0.308 0.000 1.048 40 K CA 1.604 57.682 56.287 -0.349 0.000 0.928 40 K CB -0.489 31.736 32.500 -0.459 0.000 0.713 40 K HN 0.330 nan 8.250 nan 0.000 0.442 41 A N 0.562 123.290 122.820 -0.153 0.000 1.892 41 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 41 A C 2.444 180.037 177.584 0.016 0.000 1.188 41 A CA 2.389 54.407 52.037 -0.033 0.000 0.631 41 A CB -1.178 17.854 19.000 0.053 0.000 0.822 41 A HN 0.427 nan 8.150 nan 0.000 0.447 42 G N -1.157 107.638 108.800 -0.007 0.000 2.432 42 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 42 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 42 G C 1.609 176.546 174.900 0.063 0.000 1.135 42 G CA 0.986 46.101 45.100 0.025 0.000 0.767 42 G HN 0.686 nan 8.290 nan 0.000 0.550 43 Q N -0.584 119.225 119.800 0.015 0.000 1.994 43 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 43 Q C 2.284 178.405 176.000 0.202 0.000 0.976 43 Q CA 1.004 56.846 55.803 0.066 0.000 0.828 43 Q CB -0.401 28.314 28.738 -0.037 0.000 0.894 43 Q HN 0.658 nan 8.270 nan 0.000 0.432 44 Y N 0.523 120.838 120.300 0.024 0.000 2.365 44 Y HA -0.263 4.287 4.550 -0.000 0.000 0.287 44 Y C 2.397 178.303 175.900 0.010 0.000 1.162 44 Y CA 0.018 58.121 58.100 0.005 0.000 1.260 44 Y CB -0.013 38.430 38.460 -0.028 0.000 0.976 44 Y HN 0.246 nan 8.280 nan 0.000 0.548 45 A N -0.438 122.498 122.820 0.192 0.000 1.874 45 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 45 A C 1.831 179.474 177.584 0.099 0.000 1.189 45 A CA 0.937 53.043 52.037 0.116 0.000 0.615 45 A CB -1.233 17.828 19.000 0.102 0.000 0.830 45 A HN 0.531 nan 8.150 nan 0.000 0.443 46 Y N 0.606 120.932 120.300 0.043 0.000 2.193 46 Y HA -0.283 4.267 4.550 -0.000 0.000 0.285 46 Y C 2.471 178.387 175.900 0.026 0.000 1.166 46 Y CA 2.520 60.638 58.100 0.031 0.000 1.181 46 Y CB -0.134 38.343 38.460 0.028 0.000 0.976 46 Y HN 0.293 nan 8.280 nan 0.000 0.520 47 R N 0.347 120.842 120.500 -0.009 0.000 2.064 47 R HA 0.003 4.343 4.340 -0.000 0.000 0.221 47 R C 1.758 177.993 176.300 -0.108 0.000 1.136 47 R CA 1.809 57.859 56.100 -0.083 0.000 0.980 47 R CB -0.855 29.471 30.300 0.043 0.000 0.876 47 R HN 0.266 nan 8.270 nan 0.000 0.437 48 D N 0.081 120.441 120.400 -0.067 0.000 2.133 48 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 48 D C 1.796 178.033 176.300 -0.105 0.000 0.997 48 D CA 1.491 55.435 54.000 -0.093 0.000 0.840 48 D CB -0.100 40.651 40.800 -0.082 0.000 0.947 48 D HN 0.060 nan 8.370 nan 0.000 0.452 49 R N 0.708 121.151 120.500 -0.094 0.000 2.109 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.227 49 R C 2.120 178.366 176.300 -0.090 0.000 1.132 49 R CA 1.539 57.591 56.100 -0.081 0.000 0.907 49 R CB -0.340 29.918 30.300 -0.070 0.000 0.825 49 R HN 0.001 nan 8.270 nan 0.000 0.432 50 R N 0.213 120.634 120.500 -0.133 0.000 2.241 50 R HA -0.140 4.200 4.340 -0.000 0.000 0.224 50 R C 2.237 178.484 176.300 -0.088 0.000 1.101 50 R CA 1.592 57.626 56.100 -0.111 0.000 0.995 50 R CB -0.098 30.100 30.300 -0.170 0.000 0.870 50 R HN 0.554 nan 8.270 nan 0.000 0.463 51 Q N -0.184 119.552 119.800 -0.107 0.000 2.137 51 Q HA -0.173 4.167 4.340 -0.000 0.000 0.198 51 Q C 1.781 177.719 176.000 -0.103 0.000 0.960 51 Q CA 0.953 56.700 55.803 -0.093 0.000 0.847 51 Q CB -0.005 28.673 28.738 -0.101 0.000 0.915 51 Q HN 0.039 nan 8.270 nan 0.000 0.448 52 R N 0.929 121.350 120.500 -0.131 0.000 2.159 52 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 52 R C 1.745 177.970 176.300 -0.125 0.000 1.131 52 R CA 1.408 57.383 56.100 -0.209 0.000 0.982 52 R CB -0.059 30.096 30.300 -0.241 0.000 0.868 52 R HN 0.175 nan 8.270 nan 0.000 0.453 53 K N 0.067 120.462 120.400 -0.007 0.000 2.173 53 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 53 K C 1.908 178.572 176.600 0.106 0.000 1.046 53 K CA 2.054 58.400 56.287 0.098 0.000 0.929 53 K CB -0.195 32.358 32.500 0.088 0.000 0.720 53 K HN 0.412 nan 8.250 nan 0.000 0.453 54 R N -0.308 120.204 120.500 0.020 0.000 2.128 54 R HA 0.030 4.370 4.340 -0.000 0.000 0.211 54 R C 2.090 178.362 176.300 -0.048 0.000 1.067 54 R CA 0.787 56.901 56.100 0.023 0.000 1.010 54 R CB -0.388 29.913 30.300 0.002 0.000 0.922 54 R HN 0.044 nan 8.270 nan 0.000 0.457 55 Q N 0.474 120.176 119.800 -0.164 0.000 2.152 55 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 55 Q C 1.280 177.097 176.000 -0.305 0.000 0.985 55 Q CA 1.965 57.605 55.803 -0.272 0.000 0.863 55 Q CB -0.114 28.371 28.738 -0.422 0.000 0.904 55 Q HN 0.349 nan 8.270 nan 0.000 0.422 56 F N -0.775 118.996 119.950 -0.297 0.000 2.335 56 F HA 0.123 4.650 4.527 0.000 0.000 0.296 56 F C 2.304 177.726 175.800 -0.629 0.000 1.091 56 F CA 0.862 58.489 58.000 -0.621 0.000 1.399 56 F CB -0.310 38.132 39.000 -0.931 0.000 1.067 56 F HN 0.038 nan 8.300 nan 0.000 0.520 57 R N 0.403 120.920 120.500 0.028 0.000 2.081 57 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 57 R C 2.292 178.720 176.300 0.213 0.000 1.131 57 R CA 1.557 57.911 56.100 0.423 0.000 0.960 57 R CB -0.403 30.126 30.300 0.382 0.000 0.856 57 R HN 0.320 nan 8.270 nan 0.000 0.436 58 Q N 0.335 120.171 119.800 0.061 0.000 2.234 58 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 58 Q C 1.932 177.925 176.000 -0.013 0.000 0.980 58 Q CA 1.464 57.269 55.803 0.003 0.000 0.869 58 Q CB 0.006 28.718 28.738 -0.042 0.000 0.912 58 Q HN 0.350 nan 8.270 nan 0.000 0.436 59 L N -0.553 120.651 121.223 -0.031 0.000 2.049 59 L HA -0.053 4.287 4.340 -0.000 0.000 0.203 59 L C 1.919 178.814 176.870 0.041 0.000 1.074 59 L CA 1.436 56.248 54.840 -0.045 0.000 0.749 59 L CB -0.903 41.095 42.059 -0.101 0.000 0.907 59 L HN 0.293 nan 8.230 nan 0.000 0.439 60 W N 1.189 122.528 121.300 0.065 0.000 2.298 60 W HA -0.289 4.371 4.660 0.000 0.000 0.328 60 W C 2.764 179.307 176.519 0.041 0.000 1.259 60 W CA 2.519 59.898 57.345 0.056 0.000 1.251 60 W CB -1.217 28.291 29.460 0.080 0.000 1.161 60 W HN 0.447 nan 8.180 nan 0.000 0.466 61 I N -0.899 119.829 120.570 0.262 0.000 2.454 61 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 61 I C 2.213 178.248 176.117 -0.136 0.000 1.156 61 I CA 2.071 63.370 61.300 -0.002 0.000 1.433 61 I CB -0.942 36.853 38.000 -0.342 0.000 1.082 61 I HN -0.138 nan 8.210 nan 0.000 0.432 62 A N 2.744 125.529 122.820 -0.058 0.000 1.933 62 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 62 A C 2.503 180.080 177.584 -0.013 0.000 1.175 62 A CA 2.092 54.092 52.037 -0.061 0.000 0.628 62 A CB -0.632 18.343 19.000 -0.042 0.000 0.814 62 A HN 0.745 nan 8.150 nan 0.000 0.444 63 R N -0.735 119.783 120.500 0.030 0.000 2.140 63 R HA 0.278 4.618 4.340 -0.000 0.000 0.213 63 R C 1.759 178.079 176.300 0.034 0.000 1.059 63 R CA 1.009 57.121 56.100 0.021 0.000 1.000 63 R CB -0.611 29.701 30.300 0.020 0.000 0.910 63 R HN 0.386 nan 8.270 nan 0.000 0.455 64 I N 2.590 123.233 120.570 0.121 0.000 2.286 64 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 64 I C 2.122 178.448 176.117 0.348 0.000 1.115 64 I CA 1.704 63.145 61.300 0.234 0.000 1.392 64 I CB -0.488 37.773 38.000 0.435 0.000 1.065 64 I HN 0.384 nan 8.210 nan 0.000 0.418 65 N N 1.724 120.588 118.700 0.274 0.000 2.171 65 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 65 N C 1.757 177.356 175.510 0.148 0.000 1.021 65 N CA 1.600 54.811 53.050 0.268 0.000 0.854 65 N CB -0.188 38.350 38.487 0.086 0.000 0.994 65 N HN 0.233 nan 8.380 nan 0.000 0.426 66 A N -0.621 122.245 122.820 0.076 0.000 2.168 66 A HA 0.345 4.665 4.320 -0.000 0.000 0.215 66 A C 2.134 179.738 177.584 0.034 0.000 1.152 66 A CA 1.335 53.395 52.037 0.038 0.000 0.716 66 A CB -0.695 18.310 19.000 0.008 0.000 0.794 66 A HN 0.540 nan 8.150 nan 0.000 0.465 67 A N -0.540 122.307 122.820 0.044 0.000 1.909 67 A HA 0.489 4.809 4.320 -0.000 0.000 0.209 67 A C 2.392 180.129 177.584 0.256 0.000 1.247 67 A CA 1.124 53.184 52.037 0.039 0.000 0.660 67 A CB -0.999 17.824 19.000 -0.296 0.000 0.910 67 A HN 0.898 nan 8.150 nan 0.000 0.465 68 A N 1.044 124.081 122.820 0.361 0.000 1.972 68 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 68 A C 2.173 179.712 177.584 -0.075 0.000 1.169 68 A CA 1.815 53.872 52.037 0.034 0.000 0.635 68 A CB -0.540 18.234 19.000 -0.377 0.000 0.810 68 A HN 0.688 nan 8.150 nan 0.000 0.446 69 R N -0.821 119.690 120.500 0.020 0.000 2.153 69 R HA -0.036 4.304 4.340 -0.000 0.000 0.218 69 R C 2.003 178.303 176.300 -0.000 0.000 1.072 69 R CA 1.129 57.233 56.100 0.006 0.000 0.990 69 R CB -0.508 29.817 30.300 0.043 0.000 0.889 69 R HN 0.474 nan 8.270 nan 0.000 0.452 70 Q N 2.353 122.163 119.800 0.017 0.000 2.376 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.211 70 Q C -0.409 175.587 176.000 -0.006 0.000 0.986 70 Q CA 1.337 57.146 55.803 0.010 0.000 0.886 70 Q CB -0.022 28.730 28.738 0.022 0.000 0.927 70 Q HN 0.659 nan 8.270 nan 0.000 0.457 71 N N -0.527 118.157 118.700 -0.028 0.000 2.679 71 N HA 0.294 5.034 4.740 -0.000 0.000 0.302 71 N C -0.410 175.054 175.510 -0.077 0.000 1.941 71 N CA 0.390 53.410 53.050 -0.050 0.000 0.875 71 N CB 0.735 39.187 38.487 -0.058 0.000 1.278 71 N HN 0.193 nan 8.380 nan 0.000 0.490 72 G N 1.087 109.854 108.800 -0.056 0.000 2.778 72 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.686 72 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.686 72 G C -0.395 174.458 174.900 -0.079 0.000 1.309 72 G CA -0.504 44.562 45.100 -0.057 0.000 0.904 72 G HN 0.555 nan 8.290 nan 0.000 0.593 73 I N -0.324 120.218 120.570 -0.047 0.000 8.714 73 I HA -0.133 4.037 4.170 -0.000 0.000 0.126 73 I C 1.213 177.315 176.117 -0.025 0.000 1.854 73 I CA 1.228 62.507 61.300 -0.035 0.000 2.050 73 I CB -1.101 36.865 38.000 -0.058 0.000 3.870 73 I HN 1.954 nan 8.210 nan 0.000 0.173 74 S N 5.589 121.311 115.700 0.037 0.000 2.686 74 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 74 S C 1.030 175.741 174.600 0.184 0.000 1.194 74 S CA 0.068 58.327 58.200 0.098 0.000 0.990 74 S CB 0.589 63.852 63.200 0.106 0.000 1.029 74 S HN 0.704 nan 8.310 nan 0.000 0.560 75 Y N 1.226 121.607 120.300 0.134 0.000 2.193 75 Y HA -0.194 4.356 4.550 0.000 0.000 0.285 75 Y C 2.485 178.491 175.900 0.177 0.000 1.166 75 Y CA 2.215 60.444 58.100 0.216 0.000 1.181 75 Y CB -0.719 37.845 38.460 0.172 0.000 0.976 75 Y HN 0.673 nan 8.280 nan 0.000 0.520 76 S N 0.002 115.844 115.700 0.236 0.000 2.368 76 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 76 S C 1.784 176.412 174.600 0.046 0.000 1.030 76 S CA 1.668 59.944 58.200 0.127 0.000 0.999 76 S CB -0.177 63.100 63.200 0.128 0.000 0.844 76 S HN 0.497 nan 8.310 nan 0.000 0.459 77 K N -0.075 120.368 120.400 0.071 0.000 2.186 77 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 77 K C 1.682 178.337 176.600 0.092 0.000 1.052 77 K CA 0.388 56.709 56.287 0.056 0.000 0.965 77 K CB -0.239 32.290 32.500 0.049 0.000 0.746 77 K HN 0.202 nan 8.250 nan 0.000 0.457 78 F N 2.899 122.785 119.950 -0.107 0.000 1.990 78 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 78 F C 1.983 177.678 175.800 -0.174 0.000 1.199 78 F CA 1.228 59.142 58.000 -0.142 0.000 1.184 78 F CB -0.877 38.034 39.000 -0.148 0.000 0.956 78 F HN -0.163 nan 8.300 nan 0.000 0.503 79 I N 0.391 120.740 120.570 -0.369 0.000 2.381 79 I HA -0.396 3.774 4.170 -0.000 0.000 0.255 79 I C 2.345 178.322 176.117 -0.232 0.000 1.140 79 I CA 1.745 62.773 61.300 -0.454 0.000 1.404 79 I CB -0.897 36.830 38.000 -0.456 0.000 1.075 79 I HN 0.410 nan 8.210 nan 0.000 0.433 80 N N 0.946 119.567 118.700 -0.131 0.000 2.120 80 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 80 N C 2.038 177.513 175.510 -0.058 0.000 1.024 80 N CA 1.227 54.234 53.050 -0.072 0.000 0.852 80 N CB -0.091 38.377 38.487 -0.031 0.000 1.003 80 N HN 0.397 nan 8.380 nan 0.000 0.424 81 G N 1.270 110.050 108.800 -0.033 0.000 2.414 81 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 81 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 81 G C 1.547 176.413 174.900 -0.056 0.000 1.188 81 G CA 0.301 45.390 45.100 -0.018 0.000 0.783 81 G HN 0.193 nan 8.290 nan 0.000 0.537 82 L N 0.173 121.326 121.223 -0.117 0.000 2.129 82 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 82 L C 2.811 179.602 176.870 -0.132 0.000 1.087 82 L CA 1.271 56.011 54.840 -0.168 0.000 0.757 82 L CB -0.374 41.476 42.059 -0.348 0.000 0.896 82 L HN 0.182 nan 8.230 nan 0.000 0.434 83 K N 0.679 121.005 120.400 -0.124 0.000 2.074 83 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 83 K C 0.586 177.147 176.600 -0.064 0.000 1.048 83 K CA 1.240 57.471 56.287 -0.092 0.000 0.926 83 K CB 0.065 32.518 32.500 -0.079 0.000 0.713 83 K HN 0.062 nan 8.250 nan 0.000 0.444 84 K N 0.293 120.661 120.400 -0.053 0.000 2.316 84 K HA 0.289 4.609 4.320 -0.000 0.000 0.289 84 K C -1.166 175.411 176.600 -0.038 0.000 1.070 84 K CA -0.042 56.222 56.287 -0.039 0.000 0.928 84 K CB 1.597 34.079 32.500 -0.030 0.000 1.039 84 K HN 0.250 nan 8.250 nan 0.000 0.480 85 A N 1.821 124.620 122.820 -0.034 0.000 2.574 85 A HA 0.243 4.563 4.320 -0.000 0.000 0.298 85 A C 0.179 177.747 177.584 -0.028 0.000 0.987 85 A CA -0.747 51.272 52.037 -0.031 0.000 0.678 85 A CB 0.354 19.331 19.000 -0.038 0.000 1.296 85 A HN 0.443 nan 8.150 nan 0.000 0.420 86 S N -0.524 115.162 115.700 -0.023 0.000 2.395 86 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 86 S C 1.219 175.806 174.600 -0.021 0.000 1.027 86 S CA 1.892 60.081 58.200 -0.020 0.000 0.965 86 S CB 0.102 63.293 63.200 -0.016 0.000 0.812 86 S HN 1.085 nan 8.310 nan 0.000 0.482 87 V N 0.195 120.095 119.914 -0.023 0.000 3.332 87 V HA 0.139 4.259 4.120 -0.000 0.000 0.263 87 V C -0.245 175.831 176.094 -0.030 0.000 1.562 87 V CA -0.178 62.107 62.300 -0.024 0.000 1.040 87 V CB 0.157 31.969 31.823 -0.019 0.000 0.857 87 V HN 0.279 nan 8.190 nan 0.000 0.428 88 E N 1.707 121.888 120.200 -0.032 0.000 2.341 88 E HA 0.255 4.605 4.350 -0.000 0.000 0.256 88 E C -0.088 176.479 176.600 -0.055 0.000 1.125 88 E CA 0.574 56.951 56.400 -0.038 0.000 0.939 88 E CB 0.588 30.267 29.700 -0.035 0.000 0.991 88 E HN 0.452 nan 8.360 nan 0.000 0.458 89 I N 2.614 123.148 120.570 -0.061 0.000 2.739 89 I HA -0.044 4.126 4.170 -0.000 0.000 0.309 89 I C -0.933 175.133 176.117 -0.084 0.000 1.422 89 I CA -0.225 61.026 61.300 -0.082 0.000 0.738 89 I CB 0.425 38.382 38.000 -0.073 0.000 2.327 89 I HN 0.314 nan 8.210 nan 0.000 0.758 90 D N 2.845 123.202 120.400 -0.072 0.000 2.451 90 D HA 0.038 4.678 4.640 -0.000 0.000 0.254 90 D C 0.896 177.140 176.300 -0.093 0.000 1.204 90 D CA 0.334 54.295 54.000 -0.065 0.000 0.896 90 D CB 0.747 41.524 40.800 -0.039 0.000 1.136 90 D HN 0.125 nan 8.370 nan 0.000 0.499 91 R N 2.679 123.119 120.500 -0.101 0.000 3.151 91 R HA 0.014 4.354 4.340 -0.000 0.000 0.283 91 R C 1.465 177.675 176.300 -0.151 0.000 1.140 91 R CA -0.176 55.848 56.100 -0.127 0.000 1.162 91 R CB -0.241 29.986 30.300 -0.121 0.000 1.121 91 R HN 0.516 nan 8.270 nan 0.000 0.552 92 K N 1.015 121.304 120.400 -0.185 0.000 2.592 92 K HA -0.049 4.271 4.320 -0.000 0.000 0.241 92 K C 1.695 178.021 176.600 -0.458 0.000 1.108 92 K CA 0.787 56.932 56.287 -0.237 0.000 1.213 92 K CB -1.038 31.360 32.500 -0.170 0.000 1.607 92 K HN 0.723 nan 8.250 nan 0.000 0.509 93 I N -0.628 119.322 120.570 -1.034 0.000 4.781 93 I HA -0.404 3.766 4.170 -0.000 0.000 0.046 93 I C 1.615 177.421 176.117 -0.519 0.000 0.630 93 I CA 2.796 63.182 61.300 -1.524 0.000 0.545 93 I CB -1.149 36.142 38.000 -1.183 0.000 0.536 93 I HN 0.534 nan 8.210 nan 0.000 0.156 94 L N 1.006 122.081 121.223 -0.247 0.000 2.353 94 L HA 0.014 4.354 4.340 -0.000 0.000 0.220 94 L C 2.629 179.554 176.870 0.091 0.000 1.133 94 L CA 2.121 56.968 54.840 0.012 0.000 0.798 94 L CB -2.720 39.352 42.059 0.022 0.000 0.922 94 L HN 0.619 nan 8.230 nan 0.000 0.445 95 A N 0.590 123.390 122.820 -0.032 0.000 2.194 95 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 95 A C 1.810 179.404 177.584 0.017 0.000 1.162 95 A CA 1.461 53.532 52.037 0.056 0.000 0.674 95 A CB -0.860 18.171 19.000 0.052 0.000 0.789 95 A HN 0.480 nan 8.150 nan 0.000 0.470 96 D N 0.339 120.755 120.400 0.026 0.000 2.379 96 D HA -0.079 4.561 4.640 -0.000 0.000 0.243 96 D C 1.472 177.526 176.300 -0.411 0.000 1.088 96 D CA 0.171 54.156 54.000 -0.025 0.000 0.925 96 D CB -0.279 40.657 40.800 0.227 0.000 0.888 96 D HN 0.411 nan 8.370 nan 0.000 0.529 97 I N 0.867 121.127 120.570 -0.516 0.000 2.290 97 I HA -0.330 3.840 4.170 -0.000 0.000 0.253 97 I C 2.398 177.919 176.117 -0.994 0.000 1.112 97 I CA 0.931 61.575 61.300 -1.093 0.000 1.377 97 I CB -1.547 36.330 38.000 -0.204 0.000 1.060 97 I HN 0.030 nan 8.210 nan 0.000 0.428 98 A N 0.867 123.195 122.820 -0.821 0.000 2.084 98 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 98 A C 2.391 179.716 177.584 -0.431 0.000 1.161 98 A CA 2.327 53.928 52.037 -0.727 0.000 0.653 98 A CB -0.829 17.578 19.000 -0.989 0.000 0.802 98 A HN 0.452 nan 8.150 nan 0.000 0.457 99 V N -3.543 116.104 119.914 -0.444 0.000 2.685 99 V HA 0.072 4.192 4.120 -0.000 0.000 0.244 99 V C 2.055 178.107 176.094 -0.069 0.000 1.054 99 V CA 1.246 63.438 62.300 -0.179 0.000 1.076 99 V CB -1.106 30.709 31.823 -0.013 0.000 0.725 99 V HN 0.547 nan 8.190 nan 0.000 0.467 100 F N 0.333 120.278 119.950 -0.009 0.000 2.482 100 F HA 0.507 5.034 4.527 -0.000 0.000 0.278 100 F C 1.202 177.015 175.800 0.022 0.000 0.969 100 F CA 0.363 58.367 58.000 0.007 0.000 1.223 100 F CB -0.717 38.289 39.000 0.009 0.000 1.140 100 F HN -0.021 nan 8.300 nan 0.000 0.672 101 D N 2.139 122.503 120.400 -0.061 0.000 3.110 101 D HA 0.087 4.727 4.640 -0.000 0.000 0.254 101 D C 1.459 177.740 176.300 -0.031 0.000 1.283 101 D CA -0.029 54.007 54.000 0.060 0.000 0.944 101 D CB 0.217 41.137 40.800 0.201 0.000 1.066 101 D HN 0.245 nan 8.370 nan 0.000 0.496 102 K N -0.145 120.233 120.400 -0.037 0.000 2.052 102 K HA -0.214 4.106 4.320 -0.000 0.000 0.215 102 K C 1.768 178.413 176.600 0.075 0.000 1.053 102 K CA 1.988 58.282 56.287 0.011 0.000 0.934 102 K CB -1.739 30.764 32.500 0.005 0.000 0.717 102 K HN 0.245 nan 8.250 nan 0.000 0.450 103 V N 0.030 119.974 119.914 0.051 0.000 2.324 103 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 103 V C 2.735 178.857 176.094 0.047 0.000 1.060 103 V CA 2.313 64.638 62.300 0.042 0.000 1.042 103 V CB -1.538 30.306 31.823 0.035 0.000 0.650 103 V HN 0.421 nan 8.190 nan 0.000 0.450 104 A N 0.205 123.065 122.820 0.066 0.000 1.858 104 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 104 A C 2.124 179.757 177.584 0.081 0.000 1.190 104 A CA 2.066 54.147 52.037 0.072 0.000 0.617 104 A CB -0.952 18.108 19.000 0.101 0.000 0.827 104 A HN 0.663 nan 8.150 nan 0.000 0.443 105 F N 0.751 120.675 119.950 -0.044 0.000 2.069 105 F HA -0.159 4.368 4.527 0.000 0.000 0.298 105 F C 2.613 178.388 175.800 -0.041 0.000 1.113 105 F CA 2.343 60.320 58.000 -0.039 0.000 1.214 105 F CB -0.799 38.145 39.000 -0.094 0.000 0.978 105 F HN 0.218 nan 8.300 nan 0.000 0.474 106 T N -0.410 114.111 114.554 -0.055 0.000 2.929 106 T HA -0.064 4.286 4.350 -0.000 0.000 0.271 106 T C 1.804 176.404 174.700 -0.167 0.000 1.085 106 T CA 1.101 63.104 62.100 -0.163 0.000 1.125 106 T CB -0.548 68.303 68.868 -0.028 0.000 0.874 106 T HN 0.344 nan 8.240 nan 0.000 0.494 107 A N 0.170 122.932 122.820 -0.098 0.000 2.218 107 A HA 0.338 4.658 4.320 -0.000 0.000 0.209 107 A C 1.915 179.450 177.584 -0.082 0.000 1.168 107 A CA 0.242 52.238 52.037 -0.068 0.000 0.804 107 A CB -0.205 18.782 19.000 -0.022 0.000 0.834 107 A HN 0.487 nan 8.150 nan 0.000 0.482 108 L N 0.042 121.178 121.223 -0.146 0.000 2.590 108 L HA 0.071 4.411 4.340 -0.000 0.000 0.227 108 L C 2.201 178.998 176.870 -0.120 0.000 1.099 108 L CA 1.377 56.158 54.840 -0.098 0.000 0.872 108 L CB 0.307 42.336 42.059 -0.050 0.000 1.088 108 L HN 0.378 nan 8.230 nan 0.000 0.479 109 V N -3.315 116.385 119.914 -0.357 0.000 2.951 109 V HA -0.044 4.076 4.120 -0.000 0.000 0.255 109 V C 1.890 177.871 176.094 -0.188 0.000 1.088 109 V CA 0.915 62.948 62.300 -0.445 0.000 1.109 109 V CB -0.305 31.144 31.823 -0.622 0.000 0.724 109 V HN 0.291 nan 8.190 nan 0.000 0.471 110 E N 0.791 120.912 120.200 -0.131 0.000 2.158 110 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 110 E C 2.097 178.676 176.600 -0.035 0.000 0.982 110 E CA 0.831 57.187 56.400 -0.074 0.000 0.823 110 E CB -0.219 29.442 29.700 -0.064 0.000 0.766 110 E HN 0.605 nan 8.360 nan 0.000 0.468 111 K N 0.067 120.455 120.400 -0.020 0.000 2.519 111 K HA -0.064 4.256 4.320 -0.000 0.000 0.196 111 K C 1.287 177.899 176.600 0.020 0.000 1.041 111 K CA 0.925 57.211 56.287 -0.001 0.000 0.954 111 K CB 0.136 32.637 32.500 0.002 0.000 0.774 111 K HN 0.135 nan 8.250 nan 0.000 0.480 112 A N 0.089 122.940 122.820 0.052 0.000 1.971 112 A HA 0.053 4.373 4.320 -0.000 0.000 0.200 112 A C 1.756 179.363 177.584 0.039 0.000 1.658 112 A CA 0.101 52.188 52.037 0.084 0.000 0.962 112 A CB -0.195 18.977 19.000 0.287 0.000 1.053 112 A HN 0.164 nan 8.150 nan 0.000 0.533 113 K N 0.413 120.815 120.400 0.003 0.000 2.032 113 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 113 K C 1.853 178.443 176.600 -0.017 0.000 1.048 113 K CA 1.719 57.993 56.287 -0.022 0.000 0.927 113 K CB -0.266 32.198 32.500 -0.060 0.000 0.712 113 K HN 0.371 nan 8.250 nan 0.000 0.441 114 A N 0.039 122.847 122.820 -0.019 0.000 2.119 114 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 114 A C 2.082 179.659 177.584 -0.011 0.000 1.152 114 A CA 1.150 53.177 52.037 -0.017 0.000 0.708 114 A CB -0.368 18.620 19.000 -0.020 0.000 0.805 114 A HN 0.451 nan 8.150 nan 0.000 0.460 115 A N -0.069 122.747 122.820 -0.007 0.000 1.897 115 A HA 0.214 4.534 4.320 -0.000 0.000 0.215 115 A C 1.055 178.635 177.584 -0.007 0.000 1.181 115 A CA 0.193 52.226 52.037 -0.007 0.000 0.620 115 A CB -0.520 18.477 19.000 -0.006 0.000 0.821 115 A HN 0.414 nan 8.150 nan 0.000 0.443 116 L N 1.342 122.563 121.223 -0.002 0.000 2.700 116 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 116 L C 1.205 178.072 176.870 -0.005 0.000 1.176 116 L CA -0.350 54.489 54.840 -0.003 0.000 0.961 116 L CB -0.213 41.847 42.059 0.002 0.000 1.249 116 L HN 0.473 nan 8.230 nan 0.000 0.487 117 A N 0.000 122.816 122.820 -0.007 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 117 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486