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 3ofc_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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 R N 1.913 122.411 120.500 -0.004 0.000 2.347 2 R HA 0.401 4.741 4.340 -0.000 0.000 0.304 2 R C -0.829 175.468 176.300 -0.005 0.000 1.072 2 R CA 0.043 56.140 56.100 -0.005 0.000 0.980 2 R CB 0.895 31.192 30.300 -0.004 0.000 0.986 2 R HN 0.461 nan 8.270 nan 0.000 0.448 3 V N 7.587 127.497 119.914 -0.006 0.000 2.334 3 V HA 0.004 4.124 4.120 -0.000 0.000 0.267 3 V C 1.307 177.396 176.094 -0.009 0.000 1.040 3 V CA -0.459 61.836 62.300 -0.008 0.000 0.866 3 V CB 1.018 32.836 31.823 -0.009 0.000 1.019 3 V HN 0.829 nan 8.190 nan 0.000 0.468 4 K N 5.546 125.941 120.400 -0.008 0.000 1.984 4 K HA -0.287 4.033 4.320 -0.000 0.000 0.232 4 K C 0.805 177.399 176.600 -0.011 0.000 1.016 4 K CA 1.912 58.194 56.287 -0.009 0.000 1.010 4 K CB -0.288 32.207 32.500 -0.008 0.000 0.739 4 K HN 0.626 nan 8.250 nan 0.000 0.450 5 R N 0.621 121.113 120.500 -0.014 0.000 1.282 5 R HA -0.176 4.164 4.340 -0.000 0.000 0.415 5 R C 0.351 176.640 176.300 -0.018 0.000 1.333 5 R CA 0.660 56.749 56.100 -0.019 0.000 1.160 5 R CB -1.400 28.889 30.300 -0.018 0.000 3.395 5 R HN 1.198 nan 8.270 nan 0.000 0.494 6 G N 1.600 110.385 108.800 -0.025 0.000 3.033 6 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.196 6 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.196 6 G C 0.624 175.512 174.900 -0.020 0.000 1.078 6 G CA 0.369 45.457 45.100 -0.020 0.000 0.805 6 G HN 1.574 nan 8.290 nan 0.000 0.472 7 V N 2.307 122.210 119.914 -0.018 0.000 2.307 7 V HA -0.029 4.091 4.120 -0.000 0.000 0.245 7 V C 2.759 178.837 176.094 -0.027 0.000 1.045 7 V CA 2.985 65.275 62.300 -0.016 0.000 1.024 7 V CB -0.635 31.181 31.823 -0.012 0.000 0.651 7 V HN 1.215 nan 8.190 nan 0.000 0.449 8 I N 1.612 122.162 120.570 -0.034 0.000 2.454 8 I HA 0.081 4.251 4.170 -0.000 0.000 0.254 8 I C 2.471 178.537 176.117 -0.084 0.000 1.156 8 I CA 1.957 63.229 61.300 -0.048 0.000 1.433 8 I CB -1.433 36.542 38.000 -0.041 0.000 1.082 8 I HN 0.280 nan 8.210 nan 0.000 0.432 9 A N 1.579 124.345 122.820 -0.090 0.000 1.898 9 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 9 A C 2.554 180.023 177.584 -0.193 0.000 1.181 9 A CA 1.898 53.838 52.037 -0.161 0.000 0.620 9 A CB -0.755 18.186 19.000 -0.098 0.000 0.819 9 A HN 0.595 nan 8.150 nan 0.000 0.442 10 R N 0.069 120.529 120.500 -0.067 0.000 2.115 10 R HA 0.034 4.374 4.340 -0.000 0.000 0.230 10 R C 2.064 178.343 176.300 -0.036 0.000 1.111 10 R CA 1.694 57.788 56.100 -0.011 0.000 0.976 10 R CB -0.640 29.667 30.300 0.011 0.000 0.870 10 R HN 0.325 nan 8.270 nan 0.000 0.445 11 A N 1.432 124.221 122.820 -0.052 0.000 1.884 11 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 11 A C 2.191 179.746 177.584 -0.049 0.000 1.197 11 A CA 2.037 54.051 52.037 -0.039 0.000 0.637 11 A CB -0.562 18.415 19.000 -0.038 0.000 0.827 11 A HN 0.537 nan 8.150 nan 0.000 0.450 12 R N -1.709 118.715 120.500 -0.126 0.000 2.062 12 R HA -0.028 4.312 4.340 -0.000 0.000 0.226 12 R C 2.146 178.377 176.300 -0.114 0.000 1.125 12 R CA 1.419 57.440 56.100 -0.132 0.000 0.966 12 R CB -0.654 29.523 30.300 -0.205 0.000 0.861 12 R HN 0.748 nan 8.270 nan 0.000 0.433 13 H N 0.845 119.824 119.070 -0.152 0.000 2.352 13 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 13 H C 2.114 177.471 175.328 0.049 0.000 1.097 13 H CA 1.632 57.564 56.048 -0.192 0.000 1.311 13 H CB 0.059 29.591 29.762 -0.383 0.000 1.377 13 H HN 0.093 nan 8.280 nan 0.000 0.504 14 K N 1.113 121.586 120.400 0.122 0.000 2.020 14 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 14 K C 2.206 178.870 176.600 0.107 0.000 1.050 14 K CA 1.651 58.000 56.287 0.103 0.000 0.929 14 K CB -0.034 32.501 32.500 0.057 0.000 0.714 14 K HN 0.095 nan 8.250 nan 0.000 0.443 15 K N 0.378 120.829 120.400 0.085 0.000 2.049 15 K HA -0.262 4.058 4.320 -0.000 0.000 0.219 15 K C 1.946 178.621 176.600 0.125 0.000 1.056 15 K CA 2.307 58.646 56.287 0.087 0.000 0.946 15 K CB -0.260 32.285 32.500 0.076 0.000 0.723 15 K HN 0.058 nan 8.250 nan 0.000 0.453 16 I N 1.262 121.956 120.570 0.207 0.000 2.142 16 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 16 I C 2.190 178.437 176.117 0.215 0.000 1.078 16 I CA 0.910 62.361 61.300 0.252 0.000 1.343 16 I CB -0.495 37.806 38.000 0.502 0.000 1.046 16 I HN 0.239 nan 8.210 nan 0.000 0.405 17 L N 0.442 121.813 121.223 0.248 0.000 2.189 17 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 17 L C 2.385 179.319 176.870 0.107 0.000 1.097 17 L CA 1.669 56.621 54.840 0.186 0.000 0.764 17 L CB -1.384 40.781 42.059 0.175 0.000 0.900 17 L HN 0.333 nan 8.230 nan 0.000 0.436 18 K N 0.695 121.149 120.400 0.090 0.000 2.148 18 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 18 K C 1.785 178.393 176.600 0.013 0.000 1.050 18 K CA 1.234 57.547 56.287 0.043 0.000 0.942 18 K CB -0.026 32.500 32.500 0.043 0.000 0.724 18 K HN 0.445 nan 8.250 nan 0.000 0.446 19 Q N -0.863 118.958 119.800 0.036 0.000 2.320 19 Q HA 0.267 4.607 4.340 -0.000 0.000 0.201 19 Q C 0.793 176.786 176.000 -0.011 0.000 0.910 19 Q CA 0.449 56.258 55.803 0.011 0.000 0.946 19 Q CB 0.748 29.514 28.738 0.047 0.000 1.062 19 Q HN 0.313 nan 8.270 nan 0.000 0.503 20 A N 0.815 123.639 122.820 0.006 0.000 2.430 20 A HA 0.119 4.439 4.320 -0.000 0.000 0.243 20 A C 0.194 177.588 177.584 -0.316 0.000 1.254 20 A CA -0.334 51.710 52.037 0.011 0.000 0.914 20 A CB 0.240 19.443 19.000 0.339 0.000 0.998 20 A HN 0.038 nan 8.150 nan 0.000 0.515 21 K N -0.064 120.180 120.400 -0.261 0.000 2.511 21 K HA 0.266 4.586 4.320 -0.000 0.000 0.280 21 K C 1.240 177.649 176.600 -0.318 0.000 1.008 21 K CA 0.976 57.141 56.287 -0.204 0.000 1.050 21 K CB 0.155 32.580 32.500 -0.126 0.000 0.889 21 K HN 0.648 nan 8.250 nan 0.000 0.484 22 G N 2.462 111.168 108.800 -0.157 0.000 2.268 22 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.240 22 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.240 22 G C -0.037 174.878 174.900 0.025 0.000 1.010 22 G CA -0.286 44.759 45.100 -0.090 0.000 0.618 22 G HN 0.642 nan 8.290 nan 0.000 0.516 23 Y N -0.076 120.259 120.300 0.057 0.000 2.457 23 Y HA 0.402 4.952 4.550 -0.000 0.000 0.341 23 Y C 0.959 176.919 175.900 0.099 0.000 1.240 23 Y CA -0.686 57.462 58.100 0.080 0.000 1.437 23 Y CB 0.362 38.857 38.460 0.058 0.000 1.328 23 Y HN 0.275 nan 8.280 nan 0.000 0.588 24 Y N 1.978 122.388 120.300 0.183 0.000 2.309 24 Y HA 0.397 4.947 4.550 -0.000 0.000 0.327 24 Y C 0.920 176.864 175.900 0.073 0.000 1.172 24 Y CA 0.251 58.409 58.100 0.097 0.000 1.280 24 Y CB 0.471 38.971 38.460 0.067 0.000 1.234 24 Y HN 0.888 nan 8.280 nan 0.000 0.512 25 G N 3.595 111.732 108.800 -1.105 0.000 2.665 25 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.326 25 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.326 25 G C 1.008 175.719 174.900 -0.315 0.000 1.231 25 G CA 1.124 45.701 45.100 -0.873 0.000 0.992 25 G HN 1.577 nan 8.290 nan 0.000 0.549 26 A N -0.268 122.429 122.820 -0.205 0.000 2.169 26 A HA 0.289 4.609 4.320 -0.000 0.000 0.212 26 A C 2.279 179.853 177.584 -0.017 0.000 1.153 26 A CA 1.494 53.483 52.037 -0.080 0.000 0.756 26 A CB -0.214 18.752 19.000 -0.056 0.000 0.813 26 A HN 0.568 nan 8.150 nan 0.000 0.471 27 R N 0.260 120.764 120.500 0.007 0.000 2.241 27 R HA -0.102 4.238 4.340 -0.000 0.000 0.224 27 R C 1.891 178.282 176.300 0.152 0.000 1.101 27 R CA 1.515 57.656 56.100 0.068 0.000 0.995 27 R CB -0.090 30.262 30.300 0.087 0.000 0.870 27 R HN 0.675 nan 8.270 nan 0.000 0.463 28 S N -1.021 114.744 115.700 0.107 0.000 2.526 28 S HA 0.145 4.615 4.470 -0.000 0.000 0.220 28 S C 1.479 176.114 174.600 0.058 0.000 1.017 28 S CA -0.647 57.615 58.200 0.104 0.000 0.930 28 S CB 0.507 63.748 63.200 0.068 0.000 0.856 28 S HN 0.201 nan 8.310 nan 0.000 0.497 29 R N 0.628 121.147 120.500 0.032 0.000 2.194 29 R HA 0.341 4.681 4.340 -0.000 0.000 0.194 29 R C -0.344 175.978 176.300 0.037 0.000 0.985 29 R CA 0.409 56.522 56.100 0.022 0.000 1.104 29 R CB 0.050 30.343 30.300 -0.012 0.000 1.092 29 R HN 0.272 nan 8.270 nan 0.000 0.555 30 V N 2.599 122.531 119.914 0.031 0.000 2.364 30 V HA 0.034 4.154 4.120 -0.000 0.000 0.272 30 V C 0.766 176.902 176.094 0.071 0.000 1.036 30 V CA -0.609 61.713 62.300 0.037 0.000 0.880 30 V CB 0.632 32.460 31.823 0.008 0.000 0.991 30 V HN 0.179 nan 8.190 nan 0.000 0.460 31 Y N 5.445 125.729 120.300 -0.026 0.000 2.002 31 Y HA -0.311 4.239 4.550 -0.000 0.000 0.268 31 Y C 2.559 178.502 175.900 0.071 0.000 1.177 31 Y CA 2.585 60.696 58.100 0.018 0.000 1.111 31 Y CB -0.150 38.230 38.460 -0.132 0.000 0.952 31 Y HN 0.590 nan 8.280 nan 0.000 0.491 32 R N -0.479 119.934 120.500 -0.146 0.000 2.119 32 R HA -0.204 4.135 4.340 -0.000 0.000 0.246 32 R C 2.072 178.254 176.300 -0.197 0.000 1.146 32 R CA 2.193 58.151 56.100 -0.237 0.000 0.962 32 R CB -0.561 29.717 30.300 -0.036 0.000 0.863 32 R HN 0.411 nan 8.270 nan 0.000 0.442 33 V N -0.056 119.795 119.914 -0.104 0.000 2.535 33 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 33 V C 2.347 178.405 176.094 -0.059 0.000 1.045 33 V CA 1.500 63.763 62.300 -0.062 0.000 1.058 33 V CB -0.372 31.433 31.823 -0.031 0.000 0.689 33 V HN 0.438 nan 8.190 nan 0.000 0.461 34 A N 0.017 122.807 122.820 -0.051 0.000 1.883 34 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 34 A C 2.108 179.686 177.584 -0.010 0.000 1.186 34 A CA 2.172 54.218 52.037 0.015 0.000 0.624 34 A CB -0.812 18.243 19.000 0.092 0.000 0.822 34 A HN 0.483 nan 8.150 nan 0.000 0.444 35 F N 0.594 120.368 119.950 -0.294 0.000 2.027 35 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 35 F C 2.618 178.321 175.800 -0.162 0.000 1.129 35 F CA 2.589 60.434 58.000 -0.258 0.000 1.195 35 F CB -0.537 38.151 39.000 -0.520 0.000 0.960 35 F HN 0.323 nan 8.300 nan 0.000 0.485 36 Q N -0.392 119.468 119.800 0.099 0.000 2.268 36 Q HA -0.247 4.093 4.340 -0.000 0.000 0.210 36 Q C 2.226 178.154 176.000 -0.121 0.000 0.988 36 Q CA 1.362 57.172 55.803 0.011 0.000 0.883 36 Q CB -0.421 28.318 28.738 0.002 0.000 0.911 36 Q HN 0.598 nan 8.270 nan 0.000 0.430 37 A N -0.308 122.420 122.820 -0.153 0.000 1.903 37 A HA -0.045 4.275 4.320 -0.000 0.000 0.213 37 A C 2.240 179.642 177.584 -0.304 0.000 1.185 37 A CA 0.617 52.497 52.037 -0.262 0.000 0.628 37 A CB -0.308 18.503 19.000 -0.316 0.000 0.830 37 A HN 0.182 nan 8.150 nan 0.000 0.446 38 V N 0.762 120.562 119.914 -0.190 0.000 2.287 38 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 38 V C 2.435 178.420 176.094 -0.182 0.000 1.053 38 V CA 2.114 64.350 62.300 -0.108 0.000 1.027 38 V CB -0.759 30.982 31.823 -0.137 0.000 0.646 38 V HN 0.556 nan 8.190 nan 0.000 0.447 39 I N -0.123 120.275 120.570 -0.287 0.000 2.163 39 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 39 I C 2.604 178.594 176.117 -0.211 0.000 1.085 39 I CA 2.106 63.250 61.300 -0.261 0.000 1.347 39 I CB -0.461 37.374 38.000 -0.274 0.000 1.044 39 I HN 0.322 nan 8.210 nan 0.000 0.408 40 K N 1.216 121.470 120.400 -0.244 0.000 2.148 40 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 40 K C 2.167 178.587 176.600 -0.300 0.000 1.050 40 K CA 1.177 57.245 56.287 -0.364 0.000 0.942 40 K CB -0.027 32.207 32.500 -0.443 0.000 0.724 40 K HN 0.280 nan 8.250 nan 0.000 0.446 41 A N 0.951 123.692 122.820 -0.132 0.000 1.851 41 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 41 A C 2.403 180.025 177.584 0.062 0.000 1.195 41 A CA 2.050 54.114 52.037 0.044 0.000 0.622 41 A CB -1.555 17.504 19.000 0.098 0.000 0.831 41 A HN 0.529 nan 8.150 nan 0.000 0.444 42 G N -1.152 107.651 108.800 0.003 0.000 2.442 42 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 42 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 42 G C 1.615 176.531 174.900 0.028 0.000 1.141 42 G CA 1.076 46.189 45.100 0.021 0.000 0.763 42 G HN 0.664 nan 8.290 nan 0.000 0.554 43 Q N -0.712 119.046 119.800 -0.069 0.000 2.020 43 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 43 Q C 2.318 178.342 176.000 0.039 0.000 0.982 43 Q CA 1.393 57.141 55.803 -0.092 0.000 0.838 43 Q CB -0.321 28.265 28.738 -0.254 0.000 0.899 43 Q HN 0.712 nan 8.270 nan 0.000 0.423 44 Y N 0.271 120.590 120.300 0.032 0.000 2.128 44 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 44 Y C 2.569 178.507 175.900 0.064 0.000 1.154 44 Y CA 0.443 58.566 58.100 0.038 0.000 1.149 44 Y CB -0.175 38.294 38.460 0.015 0.000 0.976 44 Y HN 0.208 nan 8.280 nan 0.000 0.505 45 A N -0.453 122.510 122.820 0.238 0.000 1.908 45 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 45 A C 1.968 179.643 177.584 0.152 0.000 1.181 45 A CA 1.744 53.878 52.037 0.161 0.000 0.627 45 A CB -1.391 17.688 19.000 0.132 0.000 0.818 45 A HN 0.665 nan 8.150 nan 0.000 0.445 46 Y N 0.256 120.588 120.300 0.054 0.000 2.128 46 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 46 Y C 2.605 178.531 175.900 0.044 0.000 1.154 46 Y CA 2.342 60.465 58.100 0.038 0.000 1.149 46 Y CB -0.242 38.231 38.460 0.021 0.000 0.976 46 Y HN 0.314 nan 8.280 nan 0.000 0.505 47 R N 0.246 120.930 120.500 0.306 0.000 2.083 47 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 47 R C 1.505 177.845 176.300 0.066 0.000 1.137 47 R CA 2.251 58.469 56.100 0.197 0.000 0.951 47 R CB -0.403 30.024 30.300 0.212 0.000 0.851 47 R HN 0.379 nan 8.270 nan 0.000 0.434 48 D N -0.240 120.200 120.400 0.066 0.000 2.277 48 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 48 D C 1.918 178.212 176.300 -0.009 0.000 0.962 48 D CA 0.447 54.456 54.000 0.014 0.000 0.865 48 D CB -0.141 40.666 40.800 0.010 0.000 0.939 48 D HN 0.238 nan 8.370 nan 0.000 0.510 49 R N 0.601 121.088 120.500 -0.020 0.000 2.113 49 R HA -0.130 4.210 4.340 -0.000 0.000 0.244 49 R C 2.236 178.503 176.300 -0.055 0.000 1.142 49 R CA 1.335 57.410 56.100 -0.043 0.000 0.953 49 R CB -0.012 30.229 30.300 -0.099 0.000 0.860 49 R HN 0.078 nan 8.270 nan 0.000 0.438 50 R N -0.036 120.409 120.500 -0.092 0.000 2.092 50 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 50 R C 2.403 178.681 176.300 -0.036 0.000 1.119 50 R CA 1.273 57.332 56.100 -0.068 0.000 0.970 50 R CB -0.103 30.149 30.300 -0.080 0.000 0.864 50 R HN 0.308 nan 8.270 nan 0.000 0.440 51 Q N -0.127 119.653 119.800 -0.034 0.000 2.084 51 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 51 Q C 2.158 178.117 176.000 -0.069 0.000 0.978 51 Q CA 1.195 56.968 55.803 -0.049 0.000 0.844 51 Q CB -0.057 28.650 28.738 -0.052 0.000 0.898 51 Q HN 0.240 nan 8.270 nan 0.000 0.426 52 R N 0.734 121.207 120.500 -0.046 0.000 2.103 52 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 52 R C 1.936 178.247 176.300 0.018 0.000 1.142 52 R CA 1.415 57.498 56.100 -0.029 0.000 0.960 52 R CB 0.076 30.420 30.300 0.074 0.000 0.858 52 R HN 0.088 nan 8.270 nan 0.000 0.439 53 K N 0.363 120.784 120.400 0.035 0.000 2.152 53 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 53 K C 2.072 178.668 176.600 -0.008 0.000 1.048 53 K CA 1.433 57.755 56.287 0.058 0.000 0.933 53 K CB -0.202 32.328 32.500 0.049 0.000 0.721 53 K HN 0.407 nan 8.250 nan 0.000 0.447 54 R N 0.996 121.463 120.500 -0.055 0.000 2.062 54 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 54 R C 2.501 178.691 176.300 -0.183 0.000 1.125 54 R CA 0.768 56.814 56.100 -0.090 0.000 0.966 54 R CB -0.343 29.913 30.300 -0.074 0.000 0.861 54 R HN 0.276 nan 8.270 nan 0.000 0.433 55 Q N 0.417 120.066 119.800 -0.252 0.000 2.050 55 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 55 Q C 2.002 177.679 176.000 -0.538 0.000 0.980 55 Q CA 1.626 57.200 55.803 -0.382 0.000 0.840 55 Q CB -0.226 28.233 28.738 -0.466 0.000 0.898 55 Q HN 0.282 nan 8.270 nan 0.000 0.424 56 F N 0.773 120.420 119.950 -0.504 0.000 2.046 56 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 56 F C 2.752 177.667 175.800 -1.474 0.000 1.123 56 F CA 1.453 58.856 58.000 -0.996 0.000 1.199 56 F CB -0.253 38.164 39.000 -0.972 0.000 0.972 56 F HN 0.038 nan 8.300 nan 0.000 0.474 57 R N 1.063 121.034 120.500 -0.882 0.000 2.119 57 R HA -0.296 4.044 4.340 -0.000 0.000 0.246 57 R C 2.120 178.321 176.300 -0.165 0.000 1.146 57 R CA 2.289 58.186 56.100 -0.338 0.000 0.962 57 R CB -0.528 29.788 30.300 0.026 0.000 0.863 57 R HN 0.555 nan 8.270 nan 0.000 0.442 58 Q N -0.017 119.651 119.800 -0.221 0.000 2.432 58 Q HA -0.047 4.293 4.340 -0.000 0.000 0.205 58 Q C 2.004 177.900 176.000 -0.173 0.000 0.945 58 Q CA 0.586 56.296 55.803 -0.156 0.000 0.924 58 Q CB -0.025 28.625 28.738 -0.147 0.000 1.016 58 Q HN 0.365 nan 8.270 nan 0.000 0.503 59 L N -0.068 120.990 121.223 -0.276 0.000 2.068 59 L HA -0.053 4.287 4.340 -0.000 0.000 0.204 59 L C 1.692 178.539 176.870 -0.038 0.000 1.076 59 L CA 1.443 56.157 54.840 -0.210 0.000 0.753 59 L CB -0.694 41.190 42.059 -0.291 0.000 0.910 59 L HN 0.438 nan 8.230 nan 0.000 0.439 60 W N 0.859 122.190 121.300 0.052 0.000 2.333 60 W HA -0.209 4.451 4.660 -0.000 0.000 0.316 60 W C 2.650 179.187 176.519 0.030 0.000 1.215 60 W CA 0.680 58.056 57.345 0.051 0.000 1.278 60 W CB -1.379 28.134 29.460 0.089 0.000 1.154 60 W HN 0.147 nan 8.180 nan 0.000 0.486 61 I N 0.864 121.571 120.570 0.228 0.000 2.091 61 I HA -0.370 3.800 4.170 -0.000 0.000 0.239 61 I C 2.690 178.780 176.117 -0.045 0.000 1.061 61 I CA 2.145 63.468 61.300 0.038 0.000 1.317 61 I CB -1.207 36.674 38.000 -0.198 0.000 1.031 61 I HN -0.118 nan 8.210 nan 0.000 0.401 62 A N 1.526 124.304 122.820 -0.069 0.000 1.940 62 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 62 A C 2.233 179.797 177.584 -0.035 0.000 1.190 62 A CA 2.826 54.819 52.037 -0.073 0.000 0.647 62 A CB -0.743 18.213 19.000 -0.074 0.000 0.821 62 A HN 0.601 nan 8.150 nan 0.000 0.457 63 R N -0.452 120.049 120.500 0.001 0.000 2.100 63 R HA 0.232 4.572 4.340 -0.000 0.000 0.220 63 R C 1.765 178.028 176.300 -0.060 0.000 1.091 63 R CA 1.343 57.424 56.100 -0.031 0.000 0.986 63 R CB -0.959 29.330 30.300 -0.018 0.000 0.888 63 R HN 0.415 nan 8.270 nan 0.000 0.444 64 I N 1.830 122.423 120.570 0.038 0.000 2.151 64 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 64 I C 2.236 178.407 176.117 0.090 0.000 1.080 64 I CA 1.994 63.349 61.300 0.091 0.000 1.339 64 I CB -0.508 37.721 38.000 0.381 0.000 1.039 64 I HN 0.410 nan 8.210 nan 0.000 0.409 65 N N 0.150 118.928 118.700 0.130 0.000 2.149 65 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 65 N C 1.892 177.417 175.510 0.025 0.000 1.019 65 N CA 1.166 54.290 53.050 0.124 0.000 0.857 65 N CB -0.034 38.484 38.487 0.052 0.000 0.997 65 N HN 0.383 nan 8.380 nan 0.000 0.426 66 A N 0.695 123.491 122.820 -0.039 0.000 1.877 66 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 66 A C 2.305 179.825 177.584 -0.107 0.000 1.186 66 A CA 1.720 53.716 52.037 -0.069 0.000 0.620 66 A CB -1.120 17.826 19.000 -0.090 0.000 0.822 66 A HN 0.438 nan 8.150 nan 0.000 0.443 67 A N 0.005 122.690 122.820 -0.225 0.000 1.851 67 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 67 A C 2.585 180.131 177.584 -0.063 0.000 1.195 67 A CA 2.633 54.449 52.037 -0.367 0.000 0.622 67 A CB -1.365 16.922 19.000 -1.188 0.000 0.831 67 A HN 1.208 nan 8.150 nan 0.000 0.444 68 A N -0.150 122.688 122.820 0.030 0.000 1.903 68 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 68 A C 2.204 179.804 177.584 0.026 0.000 1.191 68 A CA 2.646 54.686 52.037 0.005 0.000 0.638 68 A CB -0.519 18.413 19.000 -0.113 0.000 0.823 68 A HN 0.554 nan 8.150 nan 0.000 0.451 69 R N -0.658 119.857 120.500 0.026 0.000 2.189 69 R HA -0.102 4.238 4.340 -0.000 0.000 0.223 69 R C 2.049 178.359 176.300 0.016 0.000 1.092 69 R CA 1.810 57.928 56.100 0.030 0.000 0.989 69 R CB -0.449 29.869 30.300 0.030 0.000 0.876 69 R HN 0.532 nan 8.270 nan 0.000 0.457 70 Q N 0.127 119.929 119.800 0.003 0.000 2.187 70 Q HA 0.075 4.415 4.340 -0.000 0.000 0.199 70 Q C 0.505 176.519 176.000 0.023 0.000 0.957 70 Q CA 1.303 57.106 55.803 0.001 0.000 0.857 70 Q CB 0.200 28.924 28.738 -0.024 0.000 0.929 70 Q HN 0.371 nan 8.270 nan 0.000 0.453 71 N N -0.391 118.335 118.700 0.043 0.000 2.322 71 N HA 0.141 4.881 4.740 -0.000 0.000 0.216 71 N C -0.138 175.395 175.510 0.039 0.000 1.144 71 N CA 0.809 53.888 53.050 0.049 0.000 0.830 71 N CB 0.826 39.355 38.487 0.071 0.000 1.034 71 N HN 0.339 nan 8.380 nan 0.000 0.484 72 G N 1.364 110.185 108.800 0.035 0.000 2.212 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.255 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.255 72 G C -0.202 174.726 174.900 0.045 0.000 1.062 72 G CA 0.016 45.137 45.100 0.035 0.000 0.815 72 G HN 0.417 nan 8.290 nan 0.000 0.497 73 I N -0.264 120.339 120.570 0.055 0.000 2.908 73 I HA 0.546 4.716 4.170 -0.000 0.000 0.300 73 I C 0.421 176.594 176.117 0.093 0.000 1.385 73 I CA -0.412 60.934 61.300 0.077 0.000 1.004 73 I CB 1.985 40.049 38.000 0.107 0.000 1.309 73 I HN 0.445 nan 8.210 nan 0.000 0.449 74 S N 4.217 119.983 115.700 0.110 0.000 2.617 74 S HA 0.138 4.608 4.470 -0.000 0.000 0.269 74 S C 0.874 175.602 174.600 0.213 0.000 1.292 74 S CA -0.118 58.167 58.200 0.142 0.000 1.010 74 S CB 0.937 64.212 63.200 0.124 0.000 0.944 74 S HN 0.736 nan 8.310 nan 0.000 0.536 75 Y N 2.843 123.217 120.300 0.124 0.000 2.207 75 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 75 Y C 2.173 178.190 175.900 0.196 0.000 1.156 75 Y CA 2.182 60.394 58.100 0.187 0.000 1.182 75 Y CB -0.762 37.782 38.460 0.140 0.000 0.979 75 Y HN 0.758 nan 8.280 nan 0.000 0.521 76 S N 0.861 116.706 115.700 0.241 0.000 2.363 76 S HA -0.230 4.240 4.470 -0.000 0.000 0.218 76 S C 1.825 176.419 174.600 -0.010 0.000 1.035 76 S CA 1.657 59.919 58.200 0.103 0.000 1.043 76 S CB -0.474 62.812 63.200 0.142 0.000 0.986 76 S HN 0.436 nan 8.310 nan 0.000 0.423 77 K N 0.530 120.957 120.400 0.044 0.000 2.015 77 K HA -0.189 4.131 4.320 -0.000 0.000 0.216 77 K C 1.943 178.541 176.600 -0.003 0.000 1.052 77 K CA 1.899 58.200 56.287 0.023 0.000 0.937 77 K CB -0.554 31.979 32.500 0.054 0.000 0.719 77 K HN 0.327 nan 8.250 nan 0.000 0.446 78 F N 1.920 121.812 119.950 -0.098 0.000 2.120 78 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 78 F C 2.001 177.677 175.800 -0.207 0.000 1.095 78 F CA 1.346 59.266 58.000 -0.133 0.000 1.249 78 F CB -0.040 38.905 39.000 -0.091 0.000 0.995 78 F HN -0.034 nan 8.300 nan 0.000 0.480 79 I N 0.608 120.962 120.570 -0.359 0.000 2.142 79 I HA -0.345 3.825 4.170 -0.000 0.000 0.240 79 I C 2.354 178.275 176.117 -0.327 0.000 1.078 79 I CA 1.791 62.819 61.300 -0.453 0.000 1.343 79 I CB -1.679 36.032 38.000 -0.480 0.000 1.046 79 I HN 0.383 nan 8.210 nan 0.000 0.405 80 N N 0.876 119.447 118.700 -0.215 0.000 2.036 80 N HA -0.184 4.556 4.740 -0.000 0.000 0.195 80 N C 1.984 177.389 175.510 -0.174 0.000 1.037 80 N CA 1.686 54.649 53.050 -0.145 0.000 0.855 80 N CB -0.113 38.324 38.487 -0.084 0.000 1.033 80 N HN 0.373 nan 8.380 nan 0.000 0.423 81 G N 2.129 110.806 108.800 -0.205 0.000 2.628 81 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 81 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 81 G C 1.634 176.373 174.900 -0.268 0.000 1.240 81 G CA 0.928 45.902 45.100 -0.211 0.000 0.792 81 G HN 0.263 nan 8.290 nan 0.000 0.593 82 L N 0.608 121.567 121.223 -0.439 0.000 2.034 82 L HA -0.259 4.081 4.340 -0.000 0.000 0.217 82 L C 2.864 179.591 176.870 -0.238 0.000 1.077 82 L CA 2.305 56.908 54.840 -0.395 0.000 0.769 82 L CB -0.578 41.147 42.059 -0.558 0.000 0.890 82 L HN 0.371 nan 8.230 nan 0.000 0.435 83 K N 0.677 120.951 120.400 -0.210 0.000 2.002 83 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 83 K C 2.178 178.715 176.600 -0.106 0.000 1.048 83 K CA 1.588 57.794 56.287 -0.134 0.000 0.930 83 K CB 0.007 32.441 32.500 -0.109 0.000 0.714 83 K HN 0.203 nan 8.250 nan 0.000 0.438 84 K N 0.522 120.858 120.400 -0.107 0.000 2.026 84 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 84 K C 0.612 177.161 176.600 -0.085 0.000 1.048 84 K CA 0.636 56.873 56.287 -0.082 0.000 0.929 84 K CB -0.323 32.133 32.500 -0.074 0.000 0.713 84 K HN 0.279 nan 8.250 nan 0.000 0.439 85 A N 2.356 125.110 122.820 -0.110 0.000 2.600 85 A HA -0.089 4.231 4.320 -0.000 0.000 0.253 85 A C 0.006 177.539 177.584 -0.084 0.000 0.997 85 A CA 0.422 52.396 52.037 -0.105 0.000 0.820 85 A CB -0.397 18.515 19.000 -0.146 0.000 0.888 85 A HN 0.346 nan 8.150 nan 0.000 0.508 86 S N 2.518 118.179 115.700 -0.064 0.000 4.448 86 S HA -0.001 4.469 4.470 -0.000 0.000 0.534 86 S C 1.708 176.275 174.600 -0.055 0.000 1.024 86 S CA 0.248 58.417 58.200 -0.051 0.000 0.994 86 S CB -0.889 62.285 63.200 -0.043 0.000 0.900 86 S HN 1.455 nan 8.310 nan 0.000 0.467 87 V N 2.072 121.956 119.914 -0.049 0.000 2.003 87 V HA -0.382 3.738 4.120 -0.000 0.000 0.152 87 V C 1.168 177.223 176.094 -0.065 0.000 0.897 87 V CA 2.232 64.502 62.300 -0.050 0.000 2.060 87 V CB -1.195 30.605 31.823 -0.038 0.000 0.878 87 V HN 1.171 nan 8.190 nan 0.000 0.409 88 E N 0.538 120.702 120.200 -0.061 0.000 4.734 88 E HA -0.188 4.162 4.350 -0.000 0.000 0.167 88 E C -0.800 175.753 176.600 -0.079 0.000 1.498 88 E CA 0.949 57.305 56.400 -0.074 0.000 1.080 88 E CB -1.077 28.565 29.700 -0.097 0.000 1.040 88 E HN 1.026 nan 8.360 nan 0.000 0.357 89 I N 0.415 120.950 120.570 -0.059 0.000 2.447 89 I HA 0.745 4.915 4.170 -0.000 0.000 0.287 89 I C -0.495 175.597 176.117 -0.041 0.000 1.023 89 I CA -0.676 60.594 61.300 -0.049 0.000 1.083 89 I CB 2.078 40.057 38.000 -0.035 0.000 1.245 89 I HN 0.082 nan 8.210 nan 0.000 0.434 90 D N 5.885 126.262 120.400 -0.038 0.000 2.419 90 D HA 0.244 4.884 4.640 -0.000 0.000 0.219 90 D C -0.265 176.021 176.300 -0.023 0.000 1.349 90 D CA -0.437 53.545 54.000 -0.031 0.000 0.964 90 D CB 2.063 42.844 40.800 -0.031 0.000 1.463 90 D HN 0.661 nan 8.370 nan 0.000 0.573 91 R N 1.445 121.920 120.500 -0.041 0.000 2.709 91 R HA -0.119 4.221 4.340 -0.000 0.000 0.272 91 R C 1.523 177.788 176.300 -0.058 0.000 0.977 91 R CA 1.057 57.117 56.100 -0.066 0.000 1.105 91 R CB 0.748 30.962 30.300 -0.144 0.000 0.956 91 R HN 0.370 nan 8.270 nan 0.000 0.437 92 K N 1.234 121.599 120.400 -0.059 0.000 2.202 92 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 92 K C 1.997 178.411 176.600 -0.309 0.000 1.051 92 K CA 0.723 57.029 56.287 0.031 0.000 0.977 92 K CB -0.048 32.624 32.500 0.287 0.000 0.792 92 K HN 0.567 nan 8.250 nan 0.000 0.469 93 I N 1.302 121.256 120.570 -1.026 0.000 2.208 93 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 93 I C 1.907 177.558 176.117 -0.776 0.000 1.097 93 I CA 1.220 61.365 61.300 -1.926 0.000 1.363 93 I CB 0.037 36.852 38.000 -1.975 0.000 1.051 93 I HN 0.152 nan 8.210 nan 0.000 0.413 94 L N 1.740 122.696 121.223 -0.445 0.000 2.056 94 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 94 L C 2.217 179.027 176.870 -0.101 0.000 1.078 94 L CA 1.909 56.621 54.840 -0.213 0.000 0.749 94 L CB -1.363 40.617 42.059 -0.130 0.000 0.901 94 L HN 0.390 nan 8.230 nan 0.000 0.433 95 A N 0.663 123.458 122.820 -0.041 0.000 2.358 95 A HA -0.088 4.232 4.320 -0.000 0.000 0.232 95 A C 1.244 178.877 177.584 0.081 0.000 1.498 95 A CA 0.575 52.681 52.037 0.116 0.000 1.400 95 A CB -1.043 18.109 19.000 0.254 0.000 0.852 95 A HN 0.635 nan 8.150 nan 0.000 0.605 96 D N -0.067 120.319 120.400 -0.023 0.000 2.339 96 D HA -0.119 4.521 4.640 -0.000 0.000 0.217 96 D C 1.289 177.569 176.300 -0.034 0.000 1.050 96 D CA 0.515 54.472 54.000 -0.073 0.000 0.856 96 D CB -0.377 40.362 40.800 -0.102 0.000 0.922 96 D HN 0.566 nan 8.370 nan 0.000 0.518 97 I N 0.193 120.808 120.570 0.075 0.000 2.399 97 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 97 I C 2.135 178.305 176.117 0.088 0.000 1.146 97 I CA 1.543 62.923 61.300 0.134 0.000 1.412 97 I CB -0.795 37.310 38.000 0.174 0.000 1.076 97 I HN 0.006 nan 8.210 nan 0.000 0.432 98 A N 0.320 123.139 122.820 -0.001 0.000 1.997 98 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 98 A C 2.363 179.734 177.584 -0.355 0.000 1.172 98 A CA 2.513 54.293 52.037 -0.428 0.000 0.645 98 A CB -1.168 17.435 19.000 -0.662 0.000 0.813 98 A HN 0.436 nan 8.150 nan 0.000 0.454 99 V N -2.735 116.996 119.914 -0.306 0.000 2.795 99 V HA 0.071 4.191 4.120 -0.000 0.000 0.243 99 V C 1.638 177.589 176.094 -0.239 0.000 1.069 99 V CA 0.999 63.069 62.300 -0.383 0.000 1.089 99 V CB -0.371 31.054 31.823 -0.663 0.000 0.756 99 V HN 0.616 nan 8.190 nan 0.000 0.471 100 F N -0.421 119.519 119.950 -0.016 0.000 2.664 100 F HA 0.335 4.862 4.527 -0.000 0.000 0.303 100 F C 0.603 176.410 175.800 0.010 0.000 1.092 100 F CA 0.058 58.057 58.000 -0.002 0.000 1.305 100 F CB 0.916 39.917 39.000 0.001 0.000 1.054 100 F HN 0.143 nan 8.300 nan 0.000 0.565 101 D N 0.302 120.806 120.400 0.172 0.000 3.709 101 D HA 0.025 4.665 4.640 -0.000 0.000 0.246 101 D C 0.542 176.915 176.300 0.121 0.000 1.445 101 D CA 0.032 54.112 54.000 0.133 0.000 0.861 101 D CB 0.030 40.909 40.800 0.133 0.000 1.433 101 D HN 0.035 nan 8.370 nan 0.000 0.723 102 K N -0.379 120.075 120.400 0.091 0.000 2.360 102 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 102 K C 1.713 178.390 176.600 0.127 0.000 1.046 102 K CA 1.087 57.431 56.287 0.095 0.000 0.940 102 K CB 0.478 33.001 32.500 0.038 0.000 0.748 102 K HN 0.190 nan 8.250 nan 0.000 0.465 103 V N 0.545 120.519 119.914 0.099 0.000 2.488 103 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 103 V C 2.335 178.481 176.094 0.086 0.000 1.046 103 V CA 1.683 64.032 62.300 0.081 0.000 1.053 103 V CB -0.614 31.243 31.823 0.057 0.000 0.679 103 V HN 0.257 nan 8.190 nan 0.000 0.458 104 A N -0.647 122.233 122.820 0.100 0.000 2.066 104 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 104 A C 2.027 179.681 177.584 0.116 0.000 1.157 104 A CA 1.162 53.254 52.037 0.090 0.000 0.670 104 A CB -0.567 18.485 19.000 0.088 0.000 0.804 104 A HN 0.514 nan 8.150 nan 0.000 0.453 105 F N 1.074 121.040 119.950 0.025 0.000 2.149 105 F HA -0.097 4.430 4.527 -0.000 0.000 0.294 105 F C 2.478 178.289 175.800 0.019 0.000 1.095 105 F CA 2.153 60.163 58.000 0.017 0.000 1.276 105 F CB -0.416 38.567 39.000 -0.029 0.000 1.023 105 F HN 0.204 nan 8.300 nan 0.000 0.480 106 T N 0.978 115.613 114.554 0.135 0.000 2.665 106 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 106 T C 2.199 176.883 174.700 -0.027 0.000 1.035 106 T CA 1.479 63.600 62.100 0.035 0.000 1.151 106 T CB -1.062 67.848 68.868 0.070 0.000 0.862 106 T HN 0.405 nan 8.240 nan 0.000 0.438 107 A N 1.496 124.315 122.820 -0.003 0.000 1.894 107 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 107 A C 2.335 179.894 177.584 -0.041 0.000 1.237 107 A CA 2.034 54.064 52.037 -0.013 0.000 0.660 107 A CB -1.196 17.805 19.000 0.002 0.000 0.835 107 A HN 0.500 nan 8.150 nan 0.000 0.461 108 L N -0.934 120.238 121.223 -0.085 0.000 2.017 108 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 108 L C 2.544 179.428 176.870 0.023 0.000 1.073 108 L CA 1.278 56.074 54.840 -0.074 0.000 0.745 108 L CB -0.473 41.520 42.059 -0.111 0.000 0.894 108 L HN 0.279 nan 8.230 nan 0.000 0.432 109 V N -0.595 119.326 119.914 0.012 0.000 2.490 109 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 109 V C 2.539 178.676 176.094 0.071 0.000 1.061 109 V CA 1.467 63.861 62.300 0.158 0.000 1.064 109 V CB -0.472 31.316 31.823 -0.060 0.000 0.670 109 V HN 0.417 nan 8.190 nan 0.000 0.461 110 E N 0.261 120.469 120.200 0.012 0.000 2.015 110 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 110 E C 2.215 178.807 176.600 -0.014 0.000 0.991 110 E CA 1.277 57.679 56.400 0.003 0.000 0.802 110 E CB -0.320 29.379 29.700 -0.002 0.000 0.759 110 E HN 0.438 nan 8.360 nan 0.000 0.447 111 K N 0.961 121.342 120.400 -0.031 0.000 2.089 111 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 111 K C 1.863 178.415 176.600 -0.079 0.000 1.048 111 K CA 1.643 57.897 56.287 -0.055 0.000 0.926 111 K CB -0.456 32.001 32.500 -0.071 0.000 0.714 111 K HN 0.122 nan 8.250 nan 0.000 0.448 112 A N 0.473 123.235 122.820 -0.097 0.000 1.841 112 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 112 A C 1.980 179.520 177.584 -0.074 0.000 1.195 112 A CA 1.876 53.817 52.037 -0.159 0.000 0.611 112 A CB -0.563 18.272 19.000 -0.274 0.000 0.835 112 A HN 0.334 nan 8.150 nan 0.000 0.443 113 K N -0.429 119.967 120.400 -0.006 0.000 2.189 113 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 113 K C 2.040 178.632 176.600 -0.012 0.000 1.046 113 K CA 1.478 57.770 56.287 0.007 0.000 0.928 113 K CB -0.268 32.247 32.500 0.025 0.000 0.720 113 K HN 0.502 nan 8.250 nan 0.000 0.458 114 A N 0.351 123.156 122.820 -0.024 0.000 1.943 114 A HA 0.152 4.472 4.320 -0.000 0.000 0.213 114 A C 2.110 179.675 177.584 -0.033 0.000 1.181 114 A CA 0.984 53.007 52.037 -0.024 0.000 0.653 114 A CB -0.242 18.744 19.000 -0.023 0.000 0.833 114 A HN 0.275 nan 8.150 nan 0.000 0.451 115 A N -1.297 121.494 122.820 -0.049 0.000 2.239 115 A HA 0.238 4.558 4.320 -0.000 0.000 0.209 115 A C 1.676 179.230 177.584 -0.050 0.000 1.171 115 A CA 1.131 53.136 52.037 -0.054 0.000 0.768 115 A CB -0.274 18.681 19.000 -0.075 0.000 0.790 115 A HN 0.430 nan 8.150 nan 0.000 0.478 116 L N -2.008 119.189 121.223 -0.043 0.000 2.701 116 L HA 0.470 4.810 4.340 -0.000 0.000 0.238 116 L C 1.469 178.327 176.870 -0.020 0.000 1.106 116 L CA 0.717 55.535 54.840 -0.035 0.000 0.898 116 L CB -0.301 41.737 42.059 -0.036 0.000 1.188 116 L HN 0.293 nan 8.230 nan 0.000 0.508 117 A N 0.000 122.810 122.820 -0.017 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 117 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486