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 3ofq_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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 R N -0.521 119.977 120.500 -0.003 0.000 2.221 2 R HA 0.797 5.137 4.340 -0.000 0.000 0.157 2 R C -0.298 175.999 176.300 -0.005 0.000 0.876 2 R CA -0.210 55.888 56.100 -0.004 0.000 1.500 2 R CB 0.321 30.617 30.300 -0.006 0.000 1.353 2 R HN 0.600 nan 8.270 nan 0.000 0.598 3 V N -0.290 119.620 119.914 -0.007 0.000 3.234 3 V HA 0.051 4.171 4.120 -0.000 0.000 0.280 3 V C 0.009 176.096 176.094 -0.011 0.000 1.580 3 V CA -0.648 61.648 62.300 -0.007 0.000 1.032 3 V CB 2.131 33.951 31.823 -0.006 0.000 1.203 3 V HN 0.735 nan 8.190 nan 0.000 0.459 4 K N 2.253 122.646 120.400 -0.012 0.000 1.997 4 K HA 0.218 4.538 4.320 -0.000 0.000 0.219 4 K C -0.231 176.355 176.600 -0.023 0.000 1.023 4 K CA 1.453 57.731 56.287 -0.016 0.000 1.003 4 K CB -0.002 32.489 32.500 -0.014 0.000 0.842 4 K HN 0.675 nan 8.250 nan 0.000 0.445 5 R N -0.682 119.802 120.500 -0.027 0.000 2.794 5 R HA -0.103 4.237 4.340 -0.000 0.000 0.283 5 R C -0.147 176.122 176.300 -0.052 0.000 1.022 5 R CA 0.018 56.093 56.100 -0.041 0.000 0.644 5 R CB -1.946 28.327 30.300 -0.045 0.000 1.453 5 R HN 0.822 nan 8.270 nan 0.000 0.387 6 G N -0.389 108.384 108.800 -0.044 0.000 3.353 6 G HA2 0.089 4.049 3.960 -0.000 0.000 0.127 6 G HA3 0.089 4.049 3.960 -0.000 0.000 0.127 6 G C 0.447 175.329 174.900 -0.029 0.000 1.167 6 G CA -0.017 45.057 45.100 -0.043 0.000 1.459 6 G HN 0.573 nan 8.290 nan 0.000 0.702 7 V N 0.274 120.178 119.914 -0.018 0.000 3.546 7 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 7 V C 1.050 177.141 176.094 -0.005 0.000 1.228 7 V CA 1.530 63.825 62.300 -0.008 0.000 1.184 7 V CB -0.338 31.481 31.823 -0.005 0.000 0.886 7 V HN 0.572 nan 8.190 nan 0.000 0.508 8 I N -1.355 119.209 120.570 -0.010 0.000 3.064 8 I HA 0.673 4.843 4.170 -0.000 0.000 0.323 8 I C 0.432 176.543 176.117 -0.011 0.000 1.501 8 I CA 0.615 61.913 61.300 -0.004 0.000 0.890 8 I CB 0.329 38.327 38.000 -0.003 0.000 1.602 8 I HN 0.312 nan 8.210 nan 0.000 0.586 9 A N 1.889 124.694 122.820 -0.024 0.000 1.634 9 A HA 0.154 4.474 4.320 -0.000 0.000 0.133 9 A C 1.467 178.998 177.584 -0.089 0.000 1.478 9 A CA 0.282 52.281 52.037 -0.063 0.000 2.214 9 A CB -0.209 18.730 19.000 -0.100 0.000 2.224 9 A HN 0.351 nan 8.150 nan 0.000 1.292 10 R N 1.160 121.588 120.500 -0.120 0.000 2.357 10 R HA 0.284 4.624 4.340 -0.000 0.000 0.202 10 R C 1.432 177.740 176.300 0.015 0.000 1.047 10 R CA 1.622 57.663 56.100 -0.099 0.000 1.034 10 R CB -0.266 29.977 30.300 -0.095 0.000 0.875 10 R HN 0.441 nan 8.270 nan 0.000 0.473 11 A N 2.058 124.888 122.820 0.017 0.000 1.861 11 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 11 A C 1.940 179.563 177.584 0.064 0.000 1.199 11 A CA 0.493 52.551 52.037 0.035 0.000 0.613 11 A CB -0.199 18.813 19.000 0.019 0.000 0.846 11 A HN 0.364 nan 8.150 nan 0.000 0.446 12 R N 0.039 120.584 120.500 0.074 0.000 2.091 12 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 12 R C 1.873 178.261 176.300 0.146 0.000 1.136 12 R CA 1.781 57.938 56.100 0.096 0.000 0.959 12 R CB -1.451 28.912 30.300 0.104 0.000 0.856 12 R HN 0.726 nan 8.270 nan 0.000 0.437 13 H N 1.086 120.155 119.070 -0.001 0.000 2.319 13 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 13 H C 2.255 177.650 175.328 0.112 0.000 1.097 13 H CA 1.996 58.051 56.048 0.012 0.000 1.285 13 H CB 0.094 29.753 29.762 -0.171 0.000 1.368 13 H HN 0.255 nan 8.280 nan 0.000 0.495 14 K N 1.002 121.504 120.400 0.170 0.000 2.152 14 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 14 K C 2.294 178.936 176.600 0.071 0.000 1.048 14 K CA 1.085 57.436 56.287 0.105 0.000 0.933 14 K CB 0.116 32.657 32.500 0.068 0.000 0.721 14 K HN -0.005 nan 8.250 nan 0.000 0.447 15 K N 0.934 121.371 120.400 0.061 0.000 2.025 15 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 15 K C 2.022 178.620 176.600 -0.002 0.000 1.049 15 K CA 1.097 57.398 56.287 0.024 0.000 0.933 15 K CB -0.221 32.290 32.500 0.018 0.000 0.714 15 K HN 0.123 nan 8.250 nan 0.000 0.438 16 I N 1.256 121.821 120.570 -0.008 0.000 2.163 16 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 16 I C 2.208 178.290 176.117 -0.059 0.000 1.081 16 I CA 0.641 61.885 61.300 -0.095 0.000 1.353 16 I CB -0.603 37.267 38.000 -0.217 0.000 1.054 16 I HN 0.081 nan 8.210 nan 0.000 0.407 17 L N 0.345 121.579 121.223 0.018 0.000 2.349 17 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 17 L C 2.256 179.131 176.870 0.009 0.000 1.130 17 L CA 1.748 56.608 54.840 0.033 0.000 0.791 17 L CB -0.817 41.309 42.059 0.111 0.000 0.918 17 L HN 0.168 nan 8.230 nan 0.000 0.444 18 K N -0.801 119.599 120.400 0.000 0.000 2.128 18 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 18 K C 1.830 178.406 176.600 -0.040 0.000 1.050 18 K CA 0.888 57.164 56.287 -0.017 0.000 0.966 18 K CB 0.039 32.535 32.500 -0.008 0.000 0.759 18 K HN 0.441 nan 8.250 nan 0.000 0.454 19 Q N -0.336 119.444 119.800 -0.034 0.000 2.368 19 Q HA -0.102 4.238 4.340 -0.000 0.000 0.210 19 Q C 1.470 177.454 176.000 -0.026 0.000 0.982 19 Q CA 1.305 57.090 55.803 -0.031 0.000 0.884 19 Q CB 0.058 28.778 28.738 -0.030 0.000 0.933 19 Q HN 0.311 nan 8.270 nan 0.000 0.460 20 A N -0.119 122.686 122.820 -0.025 0.000 2.167 20 A HA 0.054 4.374 4.320 -0.000 0.000 0.208 20 A C 0.465 177.896 177.584 -0.255 0.000 1.198 20 A CA -0.224 51.830 52.037 0.028 0.000 0.863 20 A CB 0.439 19.541 19.000 0.170 0.000 0.904 20 A HN -0.079 nan 8.150 nan 0.000 0.484 21 K N 0.482 120.776 120.400 -0.176 0.000 2.530 21 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 21 K C 1.131 177.533 176.600 -0.329 0.000 1.004 21 K CA 1.113 57.291 56.287 -0.181 0.000 1.071 21 K CB 0.080 32.516 32.500 -0.106 0.000 0.876 21 K HN 0.849 nan 8.250 nan 0.000 0.487 22 G N 2.254 110.899 108.800 -0.259 0.000 2.380 22 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.197 22 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.197 22 G C 0.559 175.360 174.900 -0.166 0.000 1.001 22 G CA -0.138 44.813 45.100 -0.248 0.000 0.668 22 G HN 0.512 nan 8.290 nan 0.000 0.483 23 Y N -0.606 119.707 120.300 0.021 0.000 3.081 23 Y HA 0.546 5.096 4.550 -0.000 0.000 0.520 23 Y C 0.886 176.861 175.900 0.125 0.000 1.414 23 Y CA 0.624 58.755 58.100 0.052 0.000 2.180 23 Y CB 0.026 38.504 38.460 0.031 0.000 1.747 23 Y HN 0.263 nan 8.280 nan 0.000 0.671 24 Y N -0.817 119.591 120.300 0.179 0.000 2.597 24 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 24 Y C 0.438 176.371 175.900 0.055 0.000 1.097 24 Y CA -0.595 57.553 58.100 0.079 0.000 1.037 24 Y CB 1.268 39.760 38.460 0.052 0.000 1.305 24 Y HN 0.751 nan 8.280 nan 0.000 0.463 25 G N 1.946 110.379 108.800 -0.612 0.000 2.578 25 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.313 25 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.313 25 G C 0.989 175.830 174.900 -0.098 0.000 1.324 25 G CA 0.761 45.648 45.100 -0.355 0.000 0.955 25 G HN 1.690 nan 8.290 nan 0.000 0.541 26 A N -0.526 122.275 122.820 -0.030 0.000 2.178 26 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 26 A C 2.325 179.930 177.584 0.034 0.000 1.157 26 A CA 2.167 54.208 52.037 0.007 0.000 0.689 26 A CB -0.401 18.611 19.000 0.019 0.000 0.787 26 A HN 0.861 nan 8.150 nan 0.000 0.465 27 R N 0.380 120.914 120.500 0.057 0.000 2.241 27 R HA -0.102 4.238 4.340 -0.000 0.000 0.224 27 R C 1.226 177.605 176.300 0.131 0.000 1.101 27 R CA 1.647 57.792 56.100 0.074 0.000 0.995 27 R CB -0.094 30.260 30.300 0.090 0.000 0.870 27 R HN 0.586 nan 8.270 nan 0.000 0.463 28 S N -1.440 114.332 115.700 0.120 0.000 2.937 28 S HA 0.185 4.655 4.470 -0.000 0.000 0.252 28 S C 0.813 175.443 174.600 0.051 0.000 1.022 28 S CA -0.802 57.469 58.200 0.118 0.000 1.079 28 S CB 0.413 63.681 63.200 0.112 0.000 1.035 28 S HN 0.486 nan 8.310 nan 0.000 0.594 29 R N -0.452 120.074 120.500 0.044 0.000 2.756 29 R HA 0.435 4.775 4.340 -0.000 0.000 0.170 29 R C -0.423 175.918 176.300 0.068 0.000 0.800 29 R CA -0.087 56.037 56.100 0.041 0.000 1.052 29 R CB -0.078 30.232 30.300 0.017 0.000 1.437 29 R HN 0.178 nan 8.270 nan 0.000 0.607 30 V N 3.422 123.374 119.914 0.063 0.000 2.439 30 V HA -0.035 4.085 4.120 -0.000 0.000 0.271 30 V C 0.852 177.015 176.094 0.114 0.000 1.040 30 V CA -0.112 62.244 62.300 0.093 0.000 1.002 30 V CB 0.487 32.351 31.823 0.069 0.000 1.000 30 V HN 0.254 nan 8.190 nan 0.000 0.477 31 Y N 5.630 125.961 120.300 0.052 0.000 2.049 31 Y HA -0.233 4.317 4.550 -0.000 0.000 0.277 31 Y C 2.452 178.380 175.900 0.047 0.000 1.143 31 Y CA 2.160 60.273 58.100 0.023 0.000 1.115 31 Y CB -0.071 38.383 38.460 -0.011 0.000 0.975 31 Y HN 0.563 nan 8.280 nan 0.000 0.487 32 R N -0.188 120.519 120.500 0.345 0.000 2.388 32 R HA -0.156 4.184 4.340 -0.000 0.000 0.233 32 R C 1.270 177.596 176.300 0.043 0.000 1.156 32 R CA 1.270 57.511 56.100 0.236 0.000 1.036 32 R CB -0.283 30.151 30.300 0.222 0.000 0.847 32 R HN 0.425 nan 8.270 nan 0.000 0.483 33 V N -1.368 118.542 119.914 -0.006 0.000 3.307 33 V HA 0.108 4.228 4.120 -0.000 0.000 0.244 33 V C 1.818 177.878 176.094 -0.057 0.000 1.196 33 V CA 0.989 63.279 62.300 -0.017 0.000 1.132 33 V CB 0.783 32.612 31.823 0.010 0.000 0.875 33 V HN 0.377 nan 8.190 nan 0.000 0.468 34 A N -0.454 122.294 122.820 -0.120 0.000 2.067 34 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 34 A C 1.936 179.413 177.584 -0.178 0.000 1.158 34 A CA 1.284 53.244 52.037 -0.127 0.000 0.661 34 A CB -0.544 18.378 19.000 -0.130 0.000 0.801 34 A HN 0.459 nan 8.150 nan 0.000 0.452 35 F N 1.008 120.691 119.950 -0.446 0.000 2.046 35 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 35 F C 2.487 178.179 175.800 -0.179 0.000 1.123 35 F CA 2.294 60.078 58.000 -0.360 0.000 1.199 35 F CB -0.631 38.142 39.000 -0.378 0.000 0.972 35 F HN 0.351 nan 8.300 nan 0.000 0.474 36 Q N -0.583 119.318 119.800 0.169 0.000 2.364 36 Q HA -0.079 4.261 4.340 -0.000 0.000 0.209 36 Q C 2.031 178.036 176.000 0.008 0.000 0.977 36 Q CA 1.068 56.922 55.803 0.083 0.000 0.885 36 Q CB -0.385 28.360 28.738 0.011 0.000 0.941 36 Q HN 0.481 nan 8.270 nan 0.000 0.464 37 A N -0.078 122.706 122.820 -0.061 0.000 2.195 37 A HA 0.058 4.378 4.320 -0.000 0.000 0.210 37 A C 1.979 179.451 177.584 -0.188 0.000 1.165 37 A CA 0.258 52.170 52.037 -0.208 0.000 0.806 37 A CB 0.258 19.063 19.000 -0.324 0.000 0.847 37 A HN 0.175 nan 8.150 nan 0.000 0.482 38 V N 0.098 119.983 119.914 -0.049 0.000 2.492 38 V HA -0.078 4.042 4.120 -0.000 0.000 0.241 38 V C 2.306 178.418 176.094 0.028 0.000 1.041 38 V CA 0.713 63.016 62.300 0.005 0.000 1.057 38 V CB -0.711 31.076 31.823 -0.060 0.000 0.711 38 V HN 0.413 nan 8.190 nan 0.000 0.468 39 I N 0.267 120.871 120.570 0.055 0.000 2.065 39 I HA -0.294 3.876 4.170 -0.000 0.000 0.236 39 I C 2.705 178.886 176.117 0.107 0.000 1.028 39 I CA 1.966 63.327 61.300 0.102 0.000 1.299 39 I CB -1.015 37.082 38.000 0.162 0.000 1.015 39 I HN 0.316 nan 8.210 nan 0.000 0.396 40 K N 0.733 121.205 120.400 0.120 0.000 2.032 40 K HA -0.232 4.088 4.320 -0.000 0.000 0.218 40 K C 2.083 178.900 176.600 0.362 0.000 1.054 40 K CA 2.017 58.453 56.287 0.248 0.000 0.941 40 K CB -0.722 31.916 32.500 0.230 0.000 0.720 40 K HN 0.445 nan 8.250 nan 0.000 0.449 41 A N 0.566 123.464 122.820 0.130 0.000 2.084 41 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 41 A C 2.349 180.033 177.584 0.167 0.000 1.161 41 A CA 2.241 54.340 52.037 0.102 0.000 0.653 41 A CB -0.829 18.204 19.000 0.056 0.000 0.802 41 A HN 0.491 nan 8.150 nan 0.000 0.457 42 G N -1.063 107.823 108.800 0.144 0.000 2.411 42 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 42 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 42 G C 1.581 176.562 174.900 0.134 0.000 1.166 42 G CA 0.722 45.893 45.100 0.119 0.000 0.802 42 G HN 0.645 nan 8.290 nan 0.000 0.533 43 Q N -0.213 119.662 119.800 0.125 0.000 1.965 43 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 43 Q C 2.266 178.336 176.000 0.116 0.000 0.981 43 Q CA 1.225 57.067 55.803 0.065 0.000 0.834 43 Q CB -0.620 28.098 28.738 -0.034 0.000 0.900 43 Q HN 0.516 nan 8.270 nan 0.000 0.426 44 Y N 1.600 121.935 120.300 0.058 0.000 1.997 44 Y HA -0.395 4.155 4.550 -0.000 0.000 0.265 44 Y C 2.726 178.670 175.900 0.074 0.000 1.193 44 Y CA 1.525 59.656 58.100 0.052 0.000 1.106 44 Y CB -1.038 37.437 38.460 0.025 0.000 0.940 44 Y HN 0.265 nan 8.280 nan 0.000 0.494 45 A N -0.020 122.954 122.820 0.258 0.000 1.891 45 A HA -0.414 3.905 4.320 -0.000 0.000 0.221 45 A C 2.069 179.753 177.584 0.166 0.000 1.394 45 A CA 2.492 54.635 52.037 0.176 0.000 0.730 45 A CB -1.856 17.239 19.000 0.158 0.000 0.845 45 A HN 0.705 nan 8.150 nan 0.000 0.471 46 Y N 0.816 121.146 120.300 0.050 0.000 2.193 46 Y HA -0.269 4.281 4.550 -0.000 0.000 0.285 46 Y C 2.511 178.421 175.900 0.016 0.000 1.166 46 Y CA 2.543 60.660 58.100 0.029 0.000 1.181 46 Y CB -0.131 38.340 38.460 0.019 0.000 0.976 46 Y HN 0.421 nan 8.280 nan 0.000 0.520 47 R N 0.204 120.817 120.500 0.188 0.000 2.161 47 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 47 R C 0.659 176.942 176.300 -0.029 0.000 1.055 47 R CA 1.585 57.716 56.100 0.051 0.000 0.996 47 R CB -0.308 30.045 30.300 0.088 0.000 0.901 47 R HN 0.324 nan 8.270 nan 0.000 0.456 48 D N 0.532 120.938 120.400 0.010 0.000 2.355 48 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 48 D C 1.588 177.873 176.300 -0.026 0.000 1.004 48 D CA 0.394 54.397 54.000 0.004 0.000 0.880 48 D CB -0.009 40.819 40.800 0.048 0.000 0.911 48 D HN 0.116 nan 8.370 nan 0.000 0.528 49 R N 0.102 120.561 120.500 -0.068 0.000 2.193 49 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 49 R C 1.490 177.730 176.300 -0.101 0.000 1.110 49 R CA 1.024 57.069 56.100 -0.092 0.000 0.988 49 R CB 0.217 30.414 30.300 -0.172 0.000 0.871 49 R HN -0.034 nan 8.270 nan 0.000 0.458 50 R N -1.276 119.152 120.500 -0.119 0.000 2.146 50 R HA 0.165 4.505 4.340 -0.000 0.000 0.206 50 R C 1.961 178.228 176.300 -0.055 0.000 1.049 50 R CA 0.406 56.453 56.100 -0.089 0.000 1.029 50 R CB -0.223 30.014 30.300 -0.104 0.000 0.949 50 R HN 0.053 nan 8.270 nan 0.000 0.471 51 Q N 0.718 120.487 119.800 -0.051 0.000 2.135 51 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 51 Q C 2.017 177.979 176.000 -0.062 0.000 0.981 51 Q CA 1.505 57.277 55.803 -0.052 0.000 0.856 51 Q CB -0.151 28.561 28.738 -0.043 0.000 0.902 51 Q HN 0.268 nan 8.270 nan 0.000 0.425 52 R N 0.791 121.269 120.500 -0.037 0.000 2.120 52 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 52 R C 1.832 178.169 176.300 0.061 0.000 1.123 52 R CA 1.366 57.464 56.100 -0.002 0.000 0.975 52 R CB 0.138 30.474 30.300 0.060 0.000 0.866 52 R HN 0.076 nan 8.270 nan 0.000 0.446 53 K N -0.536 119.881 120.400 0.028 0.000 2.211 53 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 53 K C 2.048 178.640 176.600 -0.014 0.000 1.052 53 K CA 0.794 57.102 56.287 0.036 0.000 0.973 53 K CB 0.215 32.729 32.500 0.023 0.000 0.766 53 K HN 0.075 nan 8.250 nan 0.000 0.466 54 R N 0.445 120.921 120.500 -0.040 0.000 2.240 54 R HA 0.054 4.394 4.340 -0.000 0.000 0.203 54 R C 2.104 178.339 176.300 -0.109 0.000 1.011 54 R CA 0.628 56.693 56.100 -0.058 0.000 1.007 54 R CB 0.145 30.418 30.300 -0.046 0.000 0.911 54 R HN 0.088 nan 8.270 nan 0.000 0.468 55 Q N -0.923 118.786 119.800 -0.150 0.000 2.250 55 Q HA 0.093 4.433 4.340 -0.000 0.000 0.200 55 Q C 1.437 177.224 176.000 -0.355 0.000 0.941 55 Q CA 0.918 56.580 55.803 -0.236 0.000 0.872 55 Q CB 0.139 28.718 28.738 -0.264 0.000 0.965 55 Q HN 0.343 nan 8.270 nan 0.000 0.480 56 F N 0.536 120.234 119.950 -0.420 0.000 2.546 56 F HA -0.109 4.418 4.527 0.000 0.000 0.298 56 F C 2.475 177.550 175.800 -1.209 0.000 1.120 56 F CA 0.583 58.112 58.000 -0.785 0.000 1.456 56 F CB 0.283 38.805 39.000 -0.797 0.000 1.088 56 F HN -0.006 nan 8.300 nan 0.000 0.572 57 R N 0.357 120.552 120.500 -0.508 0.000 2.057 57 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 57 R C 1.180 177.379 176.300 -0.168 0.000 1.136 57 R CA 0.778 56.706 56.100 -0.287 0.000 0.968 57 R CB -0.439 29.811 30.300 -0.084 0.000 0.863 57 R HN 0.282 nan 8.270 nan 0.000 0.433 58 Q N 1.215 120.916 119.800 -0.165 0.000 2.294 58 Q HA -0.026 4.314 4.340 -0.000 0.000 0.207 58 Q C 0.956 176.867 176.000 -0.149 0.000 0.887 58 Q CA 0.237 55.961 55.803 -0.132 0.000 0.987 58 Q CB 0.209 28.876 28.738 -0.119 0.000 1.101 58 Q HN 0.240 nan 8.270 nan 0.000 0.447 59 L N -2.424 118.704 121.223 -0.158 0.000 1.906 59 L HA 0.048 4.388 4.340 -0.000 0.000 0.169 59 L C 0.740 177.618 176.870 0.014 0.000 1.261 59 L CA 0.305 55.059 54.840 -0.142 0.000 1.110 59 L CB -0.391 41.497 42.059 -0.285 0.000 2.318 59 L HN 0.309 nan 8.230 nan 0.000 0.489 60 W N 1.483 122.813 121.300 0.051 0.000 2.380 60 W HA -0.107 4.553 4.660 0.000 0.000 0.317 60 W C 2.404 178.911 176.519 -0.019 0.000 1.196 60 W CA 0.739 58.103 57.345 0.032 0.000 1.307 60 W CB -1.073 28.422 29.460 0.059 0.000 1.157 60 W HN 0.121 nan 8.180 nan 0.000 0.483 61 I N 1.214 121.900 120.570 0.194 0.000 2.300 61 I HA -0.304 3.866 4.170 -0.000 0.000 0.252 61 I C 2.582 178.602 176.117 -0.162 0.000 1.119 61 I CA 1.898 63.158 61.300 -0.067 0.000 1.384 61 I CB -1.477 36.413 38.000 -0.184 0.000 1.062 61 I HN -0.089 nan 8.210 nan 0.000 0.426 62 A N 0.277 123.053 122.820 -0.073 0.000 1.969 62 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 62 A C 2.408 179.974 177.584 -0.030 0.000 1.169 62 A CA 1.113 53.109 52.037 -0.068 0.000 0.635 62 A CB -0.296 18.673 19.000 -0.051 0.000 0.810 62 A HN 0.305 nan 8.150 nan 0.000 0.445 63 R N 0.146 120.652 120.500 0.010 0.000 2.060 63 R HA -0.002 4.338 4.340 -0.000 0.000 0.225 63 R C 2.000 178.277 176.300 -0.037 0.000 1.155 63 R CA 1.281 57.379 56.100 -0.004 0.000 0.930 63 R CB -1.178 29.138 30.300 0.026 0.000 0.829 63 R HN 0.460 nan 8.270 nan 0.000 0.433 64 I N 2.343 122.907 120.570 -0.011 0.000 2.141 64 I HA -0.382 3.788 4.170 -0.000 0.000 0.243 64 I C 2.197 178.385 176.117 0.119 0.000 1.035 64 I CA 1.887 63.215 61.300 0.047 0.000 1.302 64 I CB -1.293 36.888 38.000 0.302 0.000 1.006 64 I HN 0.241 nan 8.210 nan 0.000 0.413 65 N N 0.914 119.674 118.700 0.100 0.000 2.192 65 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 65 N C 1.640 177.195 175.510 0.076 0.000 1.013 65 N CA 1.989 55.109 53.050 0.116 0.000 0.863 65 N CB -0.030 38.437 38.487 -0.034 0.000 0.990 65 N HN 0.469 nan 8.380 nan 0.000 0.430 66 A N -0.199 122.638 122.820 0.028 0.000 1.871 66 A HA 0.393 4.713 4.320 -0.000 0.000 0.211 66 A C 2.307 179.905 177.584 0.025 0.000 1.207 66 A CA 1.174 53.221 52.037 0.018 0.000 0.620 66 A CB -1.064 17.934 19.000 -0.002 0.000 0.860 66 A HN 0.325 nan 8.150 nan 0.000 0.450 67 A N 0.277 123.097 122.820 -0.001 0.000 1.908 67 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 67 A C 2.487 180.194 177.584 0.205 0.000 1.181 67 A CA 2.291 54.360 52.037 0.053 0.000 0.627 67 A CB -1.093 17.799 19.000 -0.181 0.000 0.818 67 A HN 1.078 nan 8.150 nan 0.000 0.445 68 A N -0.438 122.482 122.820 0.166 0.000 1.908 68 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 68 A C 2.203 179.784 177.584 -0.006 0.000 1.181 68 A CA 2.202 54.219 52.037 -0.033 0.000 0.627 68 A CB -0.440 18.450 19.000 -0.184 0.000 0.818 68 A HN 0.462 nan 8.150 nan 0.000 0.445 69 R N -0.813 119.712 120.500 0.040 0.000 2.115 69 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 69 R C 1.825 178.143 176.300 0.031 0.000 1.111 69 R CA 1.729 57.853 56.100 0.040 0.000 0.976 69 R CB -0.300 30.028 30.300 0.047 0.000 0.870 69 R HN 0.508 nan 8.270 nan 0.000 0.445 70 Q N -0.800 119.022 119.800 0.036 0.000 2.222 70 Q HA 0.167 4.507 4.340 -0.000 0.000 0.206 70 Q C -0.458 175.563 176.000 0.034 0.000 0.877 70 Q CA 0.204 56.026 55.803 0.032 0.000 0.958 70 Q CB 0.238 28.995 28.738 0.031 0.000 1.075 70 Q HN 0.180 nan 8.270 nan 0.000 0.483 71 N N -1.494 117.221 118.700 0.025 0.000 2.390 71 N HA 0.286 5.026 4.740 -0.000 0.000 0.259 71 N C -0.046 175.447 175.510 -0.027 0.000 1.395 71 N CA 0.615 53.668 53.050 0.005 0.000 0.852 71 N CB 1.003 39.501 38.487 0.018 0.000 1.371 71 N HN 0.185 nan 8.380 nan 0.000 0.491 72 G N 0.094 108.888 108.800 -0.011 0.000 3.736 72 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.196 72 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.196 72 G C -0.724 174.183 174.900 0.011 0.000 1.811 72 G CA 0.013 45.110 45.100 -0.005 0.000 1.175 72 G HN 0.243 nan 8.290 nan 0.000 0.429 73 I N 1.540 122.119 120.570 0.015 0.000 2.969 73 I HA 0.742 4.912 4.170 -0.000 0.000 0.307 73 I C 0.743 176.897 176.117 0.062 0.000 1.149 73 I CA 0.018 61.346 61.300 0.047 0.000 1.008 73 I CB 2.099 40.145 38.000 0.077 0.000 1.232 73 I HN 0.812 nan 8.210 nan 0.000 0.435 74 S N 4.058 119.810 115.700 0.087 0.000 2.634 74 S HA 0.044 4.514 4.470 -0.000 0.000 0.254 74 S C 0.964 175.680 174.600 0.193 0.000 1.299 74 S CA 0.471 58.745 58.200 0.124 0.000 0.974 74 S CB 0.059 63.329 63.200 0.117 0.000 1.001 74 S HN 0.719 nan 8.310 nan 0.000 0.584 75 Y N 0.485 120.856 120.300 0.119 0.000 2.243 75 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 75 Y C 2.873 178.891 175.900 0.197 0.000 1.124 75 Y CA 1.833 60.046 58.100 0.188 0.000 1.159 75 Y CB -0.925 37.622 38.460 0.146 0.000 1.008 75 Y HN 0.787 nan 8.280 nan 0.000 0.527 76 S N 0.437 116.238 115.700 0.168 0.000 2.359 76 S HA -0.272 4.198 4.470 -0.000 0.000 0.222 76 S C 1.932 176.512 174.600 -0.033 0.000 1.038 76 S CA 2.132 60.365 58.200 0.056 0.000 1.051 76 S CB -0.390 62.871 63.200 0.103 0.000 0.944 76 S HN 0.578 nan 8.310 nan 0.000 0.433 77 K N -0.626 119.791 120.400 0.028 0.000 2.486 77 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 77 K C 1.568 178.186 176.600 0.029 0.000 1.033 77 K CA 0.444 56.742 56.287 0.018 0.000 1.004 77 K CB -0.143 32.381 32.500 0.040 0.000 0.798 77 K HN 0.552 nan 8.250 nan 0.000 0.495 78 F N 1.471 121.340 119.950 -0.135 0.000 2.092 78 F HA -0.125 4.402 4.527 -0.000 0.000 0.286 78 F C 2.072 177.771 175.800 -0.168 0.000 1.116 78 F CA 0.767 58.687 58.000 -0.132 0.000 1.185 78 F CB -0.086 38.861 39.000 -0.087 0.000 1.034 78 F HN -0.137 nan 8.300 nan 0.000 0.479 79 I N 1.436 121.735 120.570 -0.453 0.000 2.335 79 I HA -0.337 3.833 4.170 -0.000 0.000 0.251 79 I C 1.957 177.874 176.117 -0.333 0.000 1.129 79 I CA 2.013 63.021 61.300 -0.487 0.000 1.402 79 I CB -1.396 36.377 38.000 -0.378 0.000 1.069 79 I HN 0.517 nan 8.210 nan 0.000 0.424 80 N N 1.107 119.662 118.700 -0.241 0.000 2.013 80 N HA -0.182 4.558 4.740 -0.000 0.000 0.195 80 N C 1.985 177.394 175.510 -0.169 0.000 1.051 80 N CA 1.887 54.843 53.050 -0.156 0.000 0.851 80 N CB -0.458 37.969 38.487 -0.100 0.000 1.044 80 N HN 0.458 nan 8.380 nan 0.000 0.422 81 G N 0.933 109.628 108.800 -0.176 0.000 2.527 81 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 81 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 81 G C 1.594 176.352 174.900 -0.238 0.000 1.117 81 G CA 0.341 45.342 45.100 -0.165 0.000 0.759 81 G HN 0.255 nan 8.290 nan 0.000 0.556 82 L N -0.676 120.334 121.223 -0.354 0.000 2.056 82 L HA 0.133 4.473 4.340 -0.000 0.000 0.202 82 L C 2.724 179.468 176.870 -0.211 0.000 1.086 82 L CA 1.116 55.736 54.840 -0.366 0.000 0.758 82 L CB -0.438 41.299 42.059 -0.537 0.000 0.912 82 L HN 0.081 nan 8.230 nan 0.000 0.446 83 K N 0.226 120.518 120.400 -0.180 0.000 2.044 83 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 83 K C 2.145 178.689 176.600 -0.093 0.000 1.049 83 K CA 1.413 57.633 56.287 -0.113 0.000 0.927 83 K CB 0.089 32.534 32.500 -0.090 0.000 0.713 83 K HN 0.037 nan 8.250 nan 0.000 0.443 84 K N -0.072 120.270 120.400 -0.097 0.000 2.281 84 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 84 K C 1.215 177.772 176.600 -0.072 0.000 1.046 84 K CA 0.986 57.228 56.287 -0.075 0.000 0.938 84 K CB -0.120 32.337 32.500 -0.072 0.000 0.737 84 K HN 0.192 nan 8.250 nan 0.000 0.458 85 A N 1.723 124.488 122.820 -0.091 0.000 2.543 85 A HA 0.100 4.420 4.320 -0.000 0.000 0.258 85 A C -0.004 177.541 177.584 -0.065 0.000 1.391 85 A CA 0.122 52.111 52.037 -0.080 0.000 1.066 85 A CB -0.445 18.495 19.000 -0.099 0.000 0.972 85 A HN 0.195 nan 8.150 nan 0.000 0.560 86 S N -1.104 114.563 115.700 -0.056 0.000 3.162 86 S HA -0.082 4.388 4.470 -0.000 0.000 0.840 86 S C 0.683 175.255 174.600 -0.046 0.000 0.985 86 S CA 0.355 58.528 58.200 -0.044 0.000 1.295 86 S CB -1.796 61.382 63.200 -0.036 0.000 1.006 86 S HN 1.968 nan 8.310 nan 0.000 0.370 87 V N 3.039 122.929 119.914 -0.041 0.000 0.691 87 V HA -0.270 3.850 4.120 -0.000 0.000 0.092 87 V C 0.801 176.867 176.094 -0.047 0.000 0.767 87 V CA 1.763 64.041 62.300 -0.037 0.000 3.096 87 V CB -1.243 30.562 31.823 -0.030 0.000 0.181 87 V HN 2.244 nan 8.190 nan 0.000 0.061 88 E N -0.658 119.518 120.200 -0.041 0.000 6.621 88 E HA -0.193 4.157 4.350 -0.000 0.000 0.289 88 E C -0.323 176.247 176.600 -0.049 0.000 1.257 88 E CA 1.077 57.450 56.400 -0.045 0.000 1.311 88 E CB -0.798 28.869 29.700 -0.056 0.000 0.936 88 E HN 0.706 nan 8.360 nan 0.000 0.298 89 I N 2.733 123.283 120.570 -0.034 0.000 4.197 89 I HA -0.048 4.122 4.170 -0.000 0.000 0.307 89 I C 0.633 176.743 176.117 -0.012 0.000 1.236 89 I CA 0.838 62.124 61.300 -0.024 0.000 1.321 89 I CB -0.362 37.632 38.000 -0.011 0.000 1.309 89 I HN 0.594 nan 8.210 nan 0.000 0.450 90 D N 1.876 122.265 120.400 -0.018 0.000 3.068 90 D HA -0.233 4.407 4.640 -0.000 0.000 0.219 90 D C 0.159 176.435 176.300 -0.041 0.000 1.175 90 D CA 0.801 54.787 54.000 -0.023 0.000 0.942 90 D CB -0.744 40.056 40.800 0.000 0.000 1.127 90 D HN 0.397 nan 8.370 nan 0.000 0.404 91 R N -2.297 118.187 120.500 -0.027 0.000 3.169 91 R HA -0.239 4.101 4.340 -0.000 0.000 0.589 91 R C 0.585 176.860 176.300 -0.042 0.000 0.903 91 R CA 1.129 57.205 56.100 -0.041 0.000 1.755 91 R CB -0.557 29.673 30.300 -0.117 0.000 1.999 91 R HN 0.215 nan 8.270 nan 0.000 0.586 92 K N 0.955 121.360 120.400 0.007 0.000 2.459 92 K HA 0.043 4.363 4.320 -0.000 0.000 0.193 92 K C 1.884 178.281 176.600 -0.339 0.000 1.030 92 K CA 1.043 57.385 56.287 0.092 0.000 1.026 92 K CB 0.073 32.809 32.500 0.394 0.000 0.809 92 K HN 0.464 nan 8.250 nan 0.000 0.504 93 I N -0.088 119.918 120.570 -0.939 0.000 2.494 93 I HA -0.112 4.058 4.170 -0.000 0.000 0.250 93 I C 1.356 176.983 176.117 -0.816 0.000 1.112 93 I CA 0.791 61.029 61.300 -1.771 0.000 1.438 93 I CB 0.263 37.147 38.000 -1.860 0.000 1.111 93 I HN 0.057 nan 8.210 nan 0.000 0.431 94 L N 1.481 122.426 121.223 -0.464 0.000 2.622 94 L HA 0.036 4.376 4.340 -0.000 0.000 0.233 94 L C 2.113 178.887 176.870 -0.160 0.000 1.156 94 L CA 0.630 55.307 54.840 -0.270 0.000 0.866 94 L CB -0.600 41.353 42.059 -0.176 0.000 0.980 94 L HN 0.331 nan 8.230 nan 0.000 0.448 95 A N 0.139 122.873 122.820 -0.142 0.000 2.327 95 A HA -0.046 4.274 4.320 -0.000 0.000 0.228 95 A C 1.464 178.960 177.584 -0.147 0.000 1.275 95 A CA 0.469 52.496 52.037 -0.016 0.000 0.875 95 A CB -0.495 18.593 19.000 0.146 0.000 0.925 95 A HN 0.513 nan 8.150 nan 0.000 0.493 96 D N 0.234 120.503 120.400 -0.217 0.000 2.317 96 D HA -0.165 4.475 4.640 -0.000 0.000 0.211 96 D C 1.386 177.645 176.300 -0.069 0.000 0.966 96 D CA 0.912 54.815 54.000 -0.161 0.000 0.876 96 D CB -0.755 39.918 40.800 -0.212 0.000 0.927 96 D HN 0.626 nan 8.370 nan 0.000 0.519 97 I N -2.808 117.714 120.570 -0.081 0.000 3.164 97 I HA 0.073 4.243 4.170 -0.000 0.000 0.278 97 I C 1.727 177.853 176.117 0.014 0.000 1.320 97 I CA 0.608 61.914 61.300 0.011 0.000 1.422 97 I CB -0.530 37.485 38.000 0.026 0.000 1.066 97 I HN 0.040 nan 8.210 nan 0.000 0.503 98 A N 0.777 123.476 122.820 -0.201 0.000 2.252 98 A HA 0.244 4.564 4.320 -0.000 0.000 0.207 98 A C 1.907 179.383 177.584 -0.180 0.000 1.194 98 A CA 0.814 52.559 52.037 -0.487 0.000 0.809 98 A CB -0.291 18.039 19.000 -1.116 0.000 0.814 98 A HN 0.406 nan 8.150 nan 0.000 0.482 99 V N -2.745 117.179 119.914 0.017 0.000 3.359 99 V HA 0.149 4.269 4.120 -0.000 0.000 0.245 99 V C 1.688 177.820 176.094 0.063 0.000 1.247 99 V CA 0.465 62.803 62.300 0.064 0.000 1.145 99 V CB -0.650 31.259 31.823 0.144 0.000 0.906 99 V HN 0.406 nan 8.190 nan 0.000 0.464 100 F N 0.460 120.390 119.950 -0.034 0.000 2.213 100 F HA 0.288 4.815 4.527 -0.000 0.000 0.272 100 F C 1.242 177.043 175.800 0.002 0.000 1.095 100 F CA 0.745 58.737 58.000 -0.013 0.000 1.128 100 F CB -0.125 38.866 39.000 -0.014 0.000 1.091 100 F HN 0.005 nan 8.300 nan 0.000 0.530 101 D N 0.936 121.476 120.400 0.234 0.000 2.494 101 D HA 0.092 4.732 4.640 -0.000 0.000 0.217 101 D C 0.748 177.133 176.300 0.141 0.000 1.153 101 D CA 0.137 54.224 54.000 0.144 0.000 0.954 101 D CB 0.580 41.452 40.800 0.120 0.000 1.034 101 D HN 0.209 nan 8.370 nan 0.000 0.518 102 K N 1.319 121.790 120.400 0.118 0.000 2.147 102 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 102 K C 1.919 178.614 176.600 0.158 0.000 1.049 102 K CA 0.838 57.212 56.287 0.145 0.000 0.936 102 K CB 0.319 32.876 32.500 0.096 0.000 0.722 102 K HN 0.260 nan 8.250 nan 0.000 0.446 103 V N 1.486 121.463 119.914 0.105 0.000 2.255 103 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 103 V C 2.426 178.572 176.094 0.085 0.000 1.051 103 V CA 2.036 64.383 62.300 0.078 0.000 1.018 103 V CB -1.059 30.796 31.823 0.054 0.000 0.641 103 V HN 0.337 nan 8.190 nan 0.000 0.445 104 A N 0.230 123.111 122.820 0.101 0.000 1.859 104 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 104 A C 2.177 179.842 177.584 0.134 0.000 1.209 104 A CA 2.528 54.627 52.037 0.103 0.000 0.639 104 A CB -1.047 18.019 19.000 0.109 0.000 0.835 104 A HN 0.576 nan 8.150 nan 0.000 0.450 105 F N 0.840 120.816 119.950 0.044 0.000 2.250 105 F HA -0.155 4.372 4.527 -0.000 0.000 0.301 105 F C 2.451 178.277 175.800 0.043 0.000 1.077 105 F CA 2.098 60.129 58.000 0.052 0.000 1.348 105 F CB -0.313 38.706 39.000 0.033 0.000 1.040 105 F HN 0.225 nan 8.300 nan 0.000 0.509 106 T N 0.168 114.719 114.554 -0.004 0.000 2.737 106 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 106 T C 2.129 176.761 174.700 -0.113 0.000 1.038 106 T CA 1.384 63.429 62.100 -0.092 0.000 1.144 106 T CB -0.577 68.297 68.868 0.010 0.000 0.866 106 T HN 0.367 nan 8.240 nan 0.000 0.434 107 A N 0.579 123.369 122.820 -0.050 0.000 2.066 107 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 107 A C 2.105 179.660 177.584 -0.048 0.000 1.157 107 A CA 0.718 52.733 52.037 -0.036 0.000 0.670 107 A CB -0.606 18.389 19.000 -0.008 0.000 0.804 107 A HN 0.515 nan 8.150 nan 0.000 0.453 108 L N -0.652 120.528 121.223 -0.072 0.000 2.552 108 L HA 0.020 4.360 4.340 -0.000 0.000 0.227 108 L C 1.745 178.603 176.870 -0.021 0.000 1.146 108 L CA 0.299 55.113 54.840 -0.043 0.000 0.858 108 L CB 0.165 42.231 42.059 0.013 0.000 0.969 108 L HN 0.220 nan 8.230 nan 0.000 0.451 109 V N -0.576 119.276 119.914 -0.103 0.000 2.685 109 V HA -0.126 3.994 4.120 -0.000 0.000 0.244 109 V C 2.244 178.346 176.094 0.013 0.000 1.054 109 V CA 1.254 63.569 62.300 0.025 0.000 1.076 109 V CB 0.529 32.232 31.823 -0.201 0.000 0.725 109 V HN 0.475 nan 8.190 nan 0.000 0.467 110 E N 1.442 121.624 120.200 -0.031 0.000 2.118 110 E HA -0.300 4.050 4.350 -0.000 0.000 0.195 110 E C 1.987 178.575 176.600 -0.021 0.000 0.992 110 E CA 1.977 58.365 56.400 -0.021 0.000 0.804 110 E CB -0.304 29.382 29.700 -0.023 0.000 0.741 110 E HN 0.418 nan 8.360 nan 0.000 0.458 111 K N 0.051 120.435 120.400 -0.027 0.000 2.211 111 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 111 K C 1.715 178.279 176.600 -0.060 0.000 1.050 111 K CA 1.331 57.594 56.287 -0.039 0.000 0.945 111 K CB -0.486 31.989 32.500 -0.042 0.000 0.732 111 K HN 0.232 nan 8.250 nan 0.000 0.451 112 A N 0.733 123.517 122.820 -0.059 0.000 1.861 112 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 112 A C 1.797 179.350 177.584 -0.051 0.000 1.199 112 A CA 1.173 53.147 52.037 -0.105 0.000 0.613 112 A CB -0.347 18.558 19.000 -0.157 0.000 0.846 112 A HN 0.293 nan 8.150 nan 0.000 0.446 113 K N 0.301 120.698 120.400 -0.006 0.000 2.360 113 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 113 K C 2.030 178.620 176.600 -0.017 0.000 1.046 113 K CA 0.758 57.043 56.287 -0.003 0.000 0.940 113 K CB -0.323 32.181 32.500 0.007 0.000 0.748 113 K HN 0.471 nan 8.250 nan 0.000 0.465 114 A N 1.470 124.274 122.820 -0.026 0.000 1.908 114 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 114 A C 2.297 179.863 177.584 -0.030 0.000 1.181 114 A CA 2.156 54.176 52.037 -0.028 0.000 0.627 114 A CB -0.459 18.521 19.000 -0.033 0.000 0.818 114 A HN 0.367 nan 8.150 nan 0.000 0.445 115 A N -1.399 121.397 122.820 -0.040 0.000 1.920 115 A HA 0.290 4.610 4.320 -0.000 0.000 0.209 115 A C 1.953 179.517 177.584 -0.033 0.000 1.229 115 A CA 0.963 52.976 52.037 -0.040 0.000 0.671 115 A CB -0.698 18.270 19.000 -0.053 0.000 0.886 115 A HN 0.559 nan 8.150 nan 0.000 0.461 116 L N 0.314 121.515 121.223 -0.036 0.000 2.082 116 L HA -0.212 4.128 4.340 -0.000 0.000 0.223 116 L C 1.654 178.515 176.870 -0.016 0.000 1.086 116 L CA 1.899 56.724 54.840 -0.026 0.000 0.793 116 L CB -0.696 41.353 42.059 -0.015 0.000 0.896 116 L HN 0.453 nan 8.230 nan 0.000 0.441 117 A N 0.000 122.812 122.820 -0.013 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 117 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486