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 3ofz_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 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 R N 1.604 122.101 120.500 -0.006 0.000 2.449 2 R HA 0.318 4.657 4.340 -0.000 0.000 0.296 2 R C -0.658 175.637 176.300 -0.007 0.000 1.047 2 R CA 0.214 56.311 56.100 -0.006 0.000 1.018 2 R CB 0.782 31.078 30.300 -0.006 0.000 0.962 2 R HN 0.484 nan 8.270 nan 0.000 0.428 3 V N 7.259 127.167 119.914 -0.009 0.000 2.333 3 V HA 0.011 4.131 4.120 -0.000 0.000 0.274 3 V C 1.309 177.396 176.094 -0.012 0.000 1.028 3 V CA -0.457 61.836 62.300 -0.011 0.000 0.851 3 V CB 1.215 33.031 31.823 -0.012 0.000 1.000 3 V HN 0.819 nan 8.190 nan 0.000 0.456 4 K N 5.543 125.935 120.400 -0.012 0.000 1.975 4 K HA -0.276 4.044 4.320 -0.000 0.000 0.233 4 K C 0.769 177.359 176.600 -0.017 0.000 0.991 4 K CA 1.886 58.165 56.287 -0.013 0.000 1.022 4 K CB -0.218 32.274 32.500 -0.013 0.000 0.723 4 K HN 0.574 nan 8.250 nan 0.000 0.473 5 R N 0.513 121.000 120.500 -0.022 0.000 1.523 5 R HA -0.141 4.199 4.340 -0.000 0.000 0.408 5 R C 0.188 176.468 176.300 -0.034 0.000 1.263 5 R CA 0.449 56.531 56.100 -0.030 0.000 0.934 5 R CB -1.456 28.827 30.300 -0.028 0.000 2.954 5 R HN 1.124 nan 8.270 nan 0.000 0.496 6 G N 1.366 110.139 108.800 -0.045 0.000 3.345 6 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.199 6 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.199 6 G C 0.626 175.501 174.900 -0.043 0.000 1.057 6 G CA 0.206 45.278 45.100 -0.046 0.000 0.865 6 G HN 1.429 nan 8.290 nan 0.000 0.449 7 V N 1.660 121.554 119.914 -0.033 0.000 2.343 7 V HA -0.024 4.096 4.120 -0.000 0.000 0.247 7 V C 2.657 178.728 176.094 -0.039 0.000 1.051 7 V CA 2.738 65.022 62.300 -0.027 0.000 1.036 7 V CB -0.666 31.146 31.823 -0.019 0.000 0.654 7 V HN 1.023 nan 8.190 nan 0.000 0.451 8 I N 0.952 121.494 120.570 -0.046 0.000 2.716 8 I HA 0.330 4.500 4.170 -0.000 0.000 0.259 8 I C 2.501 178.561 176.117 -0.097 0.000 1.172 8 I CA 1.536 62.803 61.300 -0.056 0.000 1.478 8 I CB -1.381 36.591 38.000 -0.046 0.000 1.104 8 I HN 0.204 nan 8.210 nan 0.000 0.439 9 A N 1.997 124.747 122.820 -0.117 0.000 1.930 9 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 9 A C 2.551 179.972 177.584 -0.273 0.000 1.175 9 A CA 1.942 53.853 52.037 -0.210 0.000 0.627 9 A CB -0.711 18.185 19.000 -0.173 0.000 0.815 9 A HN 0.642 nan 8.150 nan 0.000 0.443 10 R N -0.373 120.044 120.500 -0.138 0.000 2.119 10 R HA 0.237 4.577 4.340 -0.000 0.000 0.222 10 R C 2.020 178.284 176.300 -0.060 0.000 1.088 10 R CA 1.429 57.480 56.100 -0.080 0.000 0.984 10 R CB -0.635 29.655 30.300 -0.016 0.000 0.884 10 R HN 0.232 nan 8.270 nan 0.000 0.447 11 A N 1.297 124.082 122.820 -0.058 0.000 2.024 11 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 11 A C 2.040 179.608 177.584 -0.027 0.000 1.164 11 A CA 1.472 53.491 52.037 -0.029 0.000 0.643 11 A CB -0.411 18.573 19.000 -0.027 0.000 0.806 11 A HN 0.450 nan 8.150 nan 0.000 0.451 12 R N -1.692 118.756 120.500 -0.087 0.000 2.052 12 R HA 0.000 4.340 4.340 -0.000 0.000 0.224 12 R C 2.107 178.415 176.300 0.012 0.000 1.149 12 R CA 1.327 57.388 56.100 -0.066 0.000 0.962 12 R CB -0.602 29.603 30.300 -0.158 0.000 0.856 12 R HN 0.736 nan 8.270 nan 0.000 0.433 13 H N 0.596 119.615 119.070 -0.085 0.000 2.390 13 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 13 H C 2.125 177.518 175.328 0.108 0.000 1.106 13 H CA 1.390 57.384 56.048 -0.090 0.000 1.297 13 H CB 0.132 29.719 29.762 -0.291 0.000 1.375 13 H HN 0.095 nan 8.280 nan 0.000 0.509 14 K N 1.017 121.515 120.400 0.164 0.000 1.991 14 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 14 K C 2.237 178.912 176.600 0.125 0.000 1.049 14 K CA 1.460 57.821 56.287 0.123 0.000 0.932 14 K CB -0.020 32.520 32.500 0.068 0.000 0.717 14 K HN 0.077 nan 8.250 nan 0.000 0.441 15 K N 0.540 121.003 120.400 0.104 0.000 2.077 15 K HA -0.252 4.068 4.320 -0.000 0.000 0.213 15 K C 1.973 178.641 176.600 0.114 0.000 1.051 15 K CA 2.037 58.378 56.287 0.090 0.000 0.929 15 K CB -0.198 32.349 32.500 0.079 0.000 0.715 15 K HN 0.050 nan 8.250 nan 0.000 0.451 16 I N 1.030 121.717 120.570 0.196 0.000 2.162 16 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 16 I C 2.130 178.344 176.117 0.162 0.000 1.076 16 I CA 0.715 62.134 61.300 0.199 0.000 1.353 16 I CB -0.400 37.825 38.000 0.374 0.000 1.063 16 I HN 0.173 nan 8.210 nan 0.000 0.408 17 L N 0.646 121.998 121.223 0.215 0.000 2.197 17 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 17 L C 2.365 179.282 176.870 0.077 0.000 1.095 17 L CA 1.754 56.684 54.840 0.150 0.000 0.764 17 L CB -1.434 40.721 42.059 0.161 0.000 0.897 17 L HN 0.340 nan 8.230 nan 0.000 0.436 18 K N 0.106 120.547 120.400 0.068 0.000 2.155 18 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 18 K C 1.832 178.427 176.600 -0.009 0.000 1.052 18 K CA 1.114 57.416 56.287 0.026 0.000 0.948 18 K CB 0.018 32.538 32.500 0.032 0.000 0.728 18 K HN 0.445 nan 8.250 nan 0.000 0.448 19 Q N -0.815 118.989 119.800 0.007 0.000 2.360 19 Q HA 0.209 4.549 4.340 -0.000 0.000 0.202 19 Q C 1.203 177.160 176.000 -0.071 0.000 0.915 19 Q CA 0.564 56.354 55.803 -0.021 0.000 0.943 19 Q CB 0.584 29.333 28.738 0.017 0.000 1.064 19 Q HN 0.356 nan 8.270 nan 0.000 0.511 20 A N 0.932 123.724 122.820 -0.046 0.000 2.308 20 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 20 A C 0.392 177.743 177.584 -0.388 0.000 1.216 20 A CA -0.206 51.790 52.037 -0.069 0.000 0.864 20 A CB 0.152 19.288 19.000 0.227 0.000 0.902 20 A HN 0.042 nan 8.150 nan 0.000 0.499 21 K N -0.315 119.918 120.400 -0.278 0.000 2.550 21 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 21 K C 1.265 177.655 176.600 -0.350 0.000 0.987 21 K CA 0.998 57.154 56.287 -0.220 0.000 1.048 21 K CB 0.059 32.476 32.500 -0.137 0.000 0.879 21 K HN 0.644 nan 8.250 nan 0.000 0.491 22 G N 2.230 110.927 108.800 -0.172 0.000 2.241 22 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 22 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 22 G C -0.074 174.851 174.900 0.040 0.000 0.998 22 G CA -0.205 44.837 45.100 -0.097 0.000 0.621 22 G HN 0.641 nan 8.290 nan 0.000 0.519 23 Y N -0.198 120.137 120.300 0.058 0.000 2.379 23 Y HA 0.464 5.014 4.550 -0.000 0.000 0.337 23 Y C 0.832 176.799 175.900 0.112 0.000 1.238 23 Y CA -0.907 57.240 58.100 0.080 0.000 1.405 23 Y CB 0.500 38.990 38.460 0.051 0.000 1.310 23 Y HN 0.259 nan 8.280 nan 0.000 0.569 24 Y N 1.814 122.225 120.300 0.185 0.000 2.299 24 Y HA 0.475 5.025 4.550 -0.000 0.000 0.326 24 Y C 0.702 176.644 175.900 0.069 0.000 1.164 24 Y CA 0.066 58.223 58.100 0.095 0.000 1.234 24 Y CB 0.612 39.111 38.460 0.065 0.000 1.219 24 Y HN 0.873 nan 8.280 nan 0.000 0.497 25 G N 3.284 111.535 108.800 -0.915 0.000 2.583 25 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.292 25 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.292 25 G C 0.967 175.675 174.900 -0.321 0.000 1.203 25 G CA 0.817 45.410 45.100 -0.845 0.000 0.987 25 G HN 1.601 nan 8.290 nan 0.000 0.554 26 A N -0.375 122.301 122.820 -0.240 0.000 2.121 26 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 26 A C 2.359 179.913 177.584 -0.051 0.000 1.154 26 A CA 1.914 53.886 52.037 -0.108 0.000 0.679 26 A CB -0.363 18.586 19.000 -0.085 0.000 0.795 26 A HN 0.607 nan 8.150 nan 0.000 0.458 27 R N 0.248 120.723 120.500 -0.042 0.000 2.170 27 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 27 R C 1.906 178.280 176.300 0.122 0.000 1.145 27 R CA 1.711 57.832 56.100 0.036 0.000 0.984 27 R CB -0.229 30.111 30.300 0.067 0.000 0.869 27 R HN 0.726 nan 8.270 nan 0.000 0.455 28 S N -1.253 114.499 115.700 0.087 0.000 2.578 28 S HA 0.165 4.634 4.470 -0.000 0.000 0.228 28 S C 1.480 176.109 174.600 0.048 0.000 1.022 28 S CA -0.671 57.585 58.200 0.093 0.000 0.967 28 S CB 0.526 63.771 63.200 0.075 0.000 0.914 28 S HN 0.201 nan 8.310 nan 0.000 0.515 29 R N 0.624 121.137 120.500 0.021 0.000 2.098 29 R HA 0.362 4.702 4.340 -0.000 0.000 0.203 29 R C -0.185 176.130 176.300 0.025 0.000 1.166 29 R CA 0.334 56.442 56.100 0.014 0.000 1.090 29 R CB -0.273 30.019 30.300 -0.013 0.000 0.992 29 R HN 0.209 nan 8.270 nan 0.000 0.477 30 V N 2.818 122.738 119.914 0.011 0.000 2.432 30 V HA -0.040 4.080 4.120 -0.000 0.000 0.271 30 V C 0.808 176.923 176.094 0.035 0.000 1.046 30 V CA -0.180 62.130 62.300 0.016 0.000 0.945 30 V CB 0.755 32.574 31.823 -0.008 0.000 0.992 30 V HN 0.241 nan 8.190 nan 0.000 0.471 31 Y N 5.422 125.676 120.300 -0.077 0.000 2.040 31 Y HA -0.292 4.258 4.550 -0.000 0.000 0.275 31 Y C 2.526 178.421 175.900 -0.008 0.000 1.171 31 Y CA 2.460 60.516 58.100 -0.073 0.000 1.123 31 Y CB -0.094 38.166 38.460 -0.333 0.000 0.963 31 Y HN 0.587 nan 8.280 nan 0.000 0.493 32 R N -0.575 119.909 120.500 -0.026 0.000 2.154 32 R HA -0.188 4.152 4.340 -0.000 0.000 0.248 32 R C 1.946 178.163 176.300 -0.137 0.000 1.155 32 R CA 1.769 57.814 56.100 -0.092 0.000 0.979 32 R CB -0.379 29.920 30.300 -0.001 0.000 0.869 32 R HN 0.388 nan 8.270 nan 0.000 0.452 33 V N -0.483 119.373 119.914 -0.097 0.000 2.426 33 V HA -0.038 4.082 4.120 -0.000 0.000 0.242 33 V C 2.288 178.339 176.094 -0.072 0.000 1.036 33 V CA 1.385 63.644 62.300 -0.068 0.000 1.044 33 V CB -0.318 31.478 31.823 -0.045 0.000 0.688 33 V HN 0.409 nan 8.190 nan 0.000 0.462 34 A N 0.127 122.901 122.820 -0.076 0.000 1.927 34 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 34 A C 2.092 179.639 177.584 -0.062 0.000 1.185 34 A CA 2.444 54.467 52.037 -0.023 0.000 0.639 34 A CB -0.792 18.221 19.000 0.020 0.000 0.820 34 A HN 0.518 nan 8.150 nan 0.000 0.451 35 F N 0.473 120.181 119.950 -0.404 0.000 2.010 35 F HA -0.248 4.279 4.527 -0.000 0.000 0.296 35 F C 2.554 178.237 175.800 -0.194 0.000 1.146 35 F CA 2.413 60.190 58.000 -0.372 0.000 1.181 35 F CB -0.908 37.684 39.000 -0.679 0.000 0.965 35 F HN 0.342 nan 8.300 nan 0.000 0.480 36 Q N 0.095 120.040 119.800 0.242 0.000 2.142 36 Q HA -0.325 4.015 4.340 -0.000 0.000 0.213 36 Q C 2.321 178.286 176.000 -0.059 0.000 1.004 36 Q CA 2.191 58.054 55.803 0.101 0.000 0.883 36 Q CB -0.733 28.027 28.738 0.037 0.000 0.939 36 Q HN 0.605 nan 8.270 nan 0.000 0.413 37 A N -0.043 122.719 122.820 -0.097 0.000 1.969 37 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 37 A C 2.278 179.743 177.584 -0.200 0.000 1.169 37 A CA 1.164 53.083 52.037 -0.196 0.000 0.635 37 A CB -0.467 18.387 19.000 -0.244 0.000 0.810 37 A HN 0.210 nan 8.150 nan 0.000 0.445 38 V N 0.421 120.263 119.914 -0.119 0.000 2.216 38 V HA -0.293 3.827 4.120 -0.000 0.000 0.243 38 V C 2.371 178.380 176.094 -0.142 0.000 1.044 38 V CA 2.037 64.290 62.300 -0.078 0.000 0.995 38 V CB -0.812 30.909 31.823 -0.169 0.000 0.633 38 V HN 0.588 nan 8.190 nan 0.000 0.446 39 I N -0.033 120.385 120.570 -0.253 0.000 2.151 39 I HA -0.463 3.707 4.170 -0.000 0.000 0.236 39 I C 2.626 178.649 176.117 -0.158 0.000 1.000 39 I CA 2.673 63.850 61.300 -0.206 0.000 1.285 39 I CB -0.564 37.329 38.000 -0.179 0.000 0.994 39 I HN 0.330 nan 8.210 nan 0.000 0.396 40 K N 0.814 121.103 120.400 -0.185 0.000 2.152 40 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 40 K C 2.071 178.549 176.600 -0.204 0.000 1.048 40 K CA 1.490 57.602 56.287 -0.290 0.000 0.933 40 K CB -0.121 32.160 32.500 -0.365 0.000 0.721 40 K HN 0.409 nan 8.250 nan 0.000 0.447 41 A N 0.534 123.321 122.820 -0.055 0.000 1.933 41 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 41 A C 2.302 179.946 177.584 0.099 0.000 1.175 41 A CA 1.801 53.901 52.037 0.104 0.000 0.628 41 A CB -1.036 18.053 19.000 0.147 0.000 0.814 41 A HN 0.545 nan 8.150 nan 0.000 0.444 42 G N -0.793 108.019 108.800 0.020 0.000 2.404 42 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 42 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 42 G C 1.563 176.484 174.900 0.034 0.000 1.174 42 G CA 0.875 45.991 45.100 0.027 0.000 0.780 42 G HN 0.625 nan 8.290 nan 0.000 0.537 43 Q N -0.500 119.265 119.800 -0.057 0.000 2.096 43 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 43 Q C 2.298 178.324 176.000 0.044 0.000 0.993 43 Q CA 1.706 57.459 55.803 -0.083 0.000 0.862 43 Q CB -0.429 28.172 28.738 -0.230 0.000 0.915 43 Q HN 0.701 nan 8.270 nan 0.000 0.416 44 Y N 0.307 120.629 120.300 0.036 0.000 2.114 44 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 44 Y C 2.668 178.607 175.900 0.065 0.000 1.143 44 Y CA 0.426 58.550 58.100 0.040 0.000 1.135 44 Y CB -0.204 38.266 38.460 0.015 0.000 0.980 44 Y HN 0.201 nan 8.280 nan 0.000 0.499 45 A N -0.217 122.749 122.820 0.245 0.000 1.865 45 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 45 A C 1.985 179.667 177.584 0.163 0.000 1.191 45 A CA 1.927 54.063 52.037 0.164 0.000 0.623 45 A CB -1.572 17.509 19.000 0.134 0.000 0.826 45 A HN 0.670 nan 8.150 nan 0.000 0.444 46 Y N 0.490 120.825 120.300 0.058 0.000 2.081 46 Y HA -0.329 4.221 4.550 -0.000 0.000 0.280 46 Y C 2.583 178.510 175.900 0.045 0.000 1.163 46 Y CA 2.632 60.757 58.100 0.041 0.000 1.135 46 Y CB -0.326 38.149 38.460 0.026 0.000 0.970 46 Y HN 0.347 nan 8.280 nan 0.000 0.498 47 R N 0.238 120.924 120.500 0.311 0.000 2.103 47 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 47 R C 1.462 177.792 176.300 0.051 0.000 1.142 47 R CA 2.349 58.561 56.100 0.187 0.000 0.960 47 R CB -0.447 29.982 30.300 0.215 0.000 0.858 47 R HN 0.410 nan 8.270 nan 0.000 0.439 48 D N -0.410 120.024 120.400 0.056 0.000 2.289 48 D HA -0.027 4.613 4.640 -0.000 0.000 0.207 48 D C 1.862 178.146 176.300 -0.025 0.000 0.966 48 D CA 0.375 54.377 54.000 0.004 0.000 0.868 48 D CB -0.102 40.701 40.800 0.004 0.000 0.943 48 D HN 0.254 nan 8.370 nan 0.000 0.514 49 R N 0.559 121.036 120.500 -0.040 0.000 2.117 49 R HA -0.121 4.218 4.340 -0.000 0.000 0.243 49 R C 2.155 178.407 176.300 -0.080 0.000 1.143 49 R CA 1.194 57.257 56.100 -0.062 0.000 0.968 49 R CB 0.045 30.276 30.300 -0.114 0.000 0.863 49 R HN 0.069 nan 8.270 nan 0.000 0.444 50 R N 0.077 120.504 120.500 -0.121 0.000 2.062 50 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 50 R C 2.379 178.646 176.300 -0.054 0.000 1.128 50 R CA 1.232 57.276 56.100 -0.092 0.000 0.960 50 R CB -0.159 30.079 30.300 -0.103 0.000 0.855 50 R HN 0.254 nan 8.270 nan 0.000 0.432 51 Q N -0.065 119.704 119.800 -0.052 0.000 2.135 51 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 51 Q C 2.183 178.133 176.000 -0.083 0.000 0.981 51 Q CA 1.375 57.141 55.803 -0.062 0.000 0.856 51 Q CB -0.123 28.577 28.738 -0.063 0.000 0.902 51 Q HN 0.249 nan 8.270 nan 0.000 0.425 52 R N 0.871 121.334 120.500 -0.062 0.000 2.083 52 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 52 R C 2.001 178.291 176.300 -0.017 0.000 1.137 52 R CA 1.424 57.489 56.100 -0.059 0.000 0.951 52 R CB 0.051 30.375 30.300 0.041 0.000 0.851 52 R HN 0.118 nan 8.270 nan 0.000 0.434 53 K N 0.453 120.864 120.400 0.019 0.000 2.103 53 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 53 K C 2.148 178.725 176.600 -0.038 0.000 1.048 53 K CA 1.563 57.872 56.287 0.036 0.000 0.930 53 K CB -0.298 32.222 32.500 0.034 0.000 0.716 53 K HN 0.372 nan 8.250 nan 0.000 0.444 54 R N 1.228 121.686 120.500 -0.069 0.000 2.062 54 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 54 R C 2.591 178.786 176.300 -0.175 0.000 1.136 54 R CA 1.121 57.164 56.100 -0.095 0.000 0.948 54 R CB -0.379 29.873 30.300 -0.079 0.000 0.845 54 R HN 0.317 nan 8.270 nan 0.000 0.430 55 Q N 0.219 119.882 119.800 -0.229 0.000 2.061 55 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 55 Q C 2.086 177.810 176.000 -0.459 0.000 0.984 55 Q CA 1.666 57.267 55.803 -0.336 0.000 0.846 55 Q CB -0.237 28.260 28.738 -0.403 0.000 0.902 55 Q HN 0.317 nan 8.270 nan 0.000 0.421 56 F N 0.733 120.407 119.950 -0.460 0.000 2.069 56 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 56 F C 2.792 177.756 175.800 -1.392 0.000 1.113 56 F CA 1.401 58.882 58.000 -0.865 0.000 1.214 56 F CB -0.183 38.325 39.000 -0.819 0.000 0.978 56 F HN 0.051 nan 8.300 nan 0.000 0.474 57 R N 1.140 121.113 120.500 -0.878 0.000 2.103 57 R HA -0.290 4.050 4.340 -0.000 0.000 0.242 57 R C 2.198 178.366 176.300 -0.220 0.000 1.142 57 R CA 2.213 58.026 56.100 -0.477 0.000 0.960 57 R CB -0.581 29.683 30.300 -0.061 0.000 0.858 57 R HN 0.529 nan 8.270 nan 0.000 0.439 58 Q N 0.155 119.816 119.800 -0.231 0.000 2.230 58 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 58 Q C 2.113 178.026 176.000 -0.146 0.000 0.963 58 Q CA 1.054 56.767 55.803 -0.150 0.000 0.866 58 Q CB -0.224 28.428 28.738 -0.143 0.000 0.931 58 Q HN 0.409 nan 8.270 nan 0.000 0.452 59 L N -0.036 121.046 121.223 -0.235 0.000 2.027 59 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 59 L C 1.933 178.824 176.870 0.036 0.000 1.074 59 L CA 1.702 56.458 54.840 -0.139 0.000 0.745 59 L CB -0.719 41.241 42.059 -0.165 0.000 0.898 59 L HN 0.480 nan 8.230 nan 0.000 0.433 60 W N 0.647 121.999 121.300 0.086 0.000 2.329 60 W HA -0.210 4.450 4.660 -0.000 0.000 0.324 60 W C 2.628 179.192 176.519 0.076 0.000 1.222 60 W CA 0.604 58.003 57.345 0.090 0.000 1.270 60 W CB -1.491 28.042 29.460 0.121 0.000 1.167 60 W HN 0.129 nan 8.180 nan 0.000 0.467 61 I N 0.886 121.625 120.570 0.281 0.000 2.145 61 I HA -0.384 3.786 4.170 -0.000 0.000 0.244 61 I C 2.649 178.758 176.117 -0.013 0.000 1.075 61 I CA 2.155 63.511 61.300 0.093 0.000 1.332 61 I CB -1.076 36.825 38.000 -0.164 0.000 1.033 61 I HN -0.098 nan 8.210 nan 0.000 0.410 62 A N 1.562 124.366 122.820 -0.027 0.000 1.873 62 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 62 A C 2.250 179.839 177.584 0.008 0.000 1.193 62 A CA 2.668 54.682 52.037 -0.038 0.000 0.629 62 A CB -0.660 18.314 19.000 -0.043 0.000 0.826 62 A HN 0.541 nan 8.150 nan 0.000 0.447 63 R N 0.359 120.888 120.500 0.049 0.000 2.090 63 R HA 0.110 4.450 4.340 -0.000 0.000 0.228 63 R C 1.635 177.944 176.300 0.016 0.000 1.110 63 R CA 1.779 57.890 56.100 0.018 0.000 0.973 63 R CB -1.159 29.156 30.300 0.026 0.000 0.869 63 R HN 0.494 nan 8.270 nan 0.000 0.440 64 I N 1.091 121.747 120.570 0.143 0.000 2.361 64 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 64 I C 2.169 178.415 176.117 0.214 0.000 1.133 64 I CA 1.803 63.245 61.300 0.238 0.000 1.413 64 I CB -0.556 37.739 38.000 0.492 0.000 1.073 64 I HN 0.433 nan 8.210 nan 0.000 0.424 65 N N 0.782 119.605 118.700 0.205 0.000 2.135 65 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 65 N C 2.032 177.572 175.510 0.051 0.000 1.027 65 N CA 1.095 54.253 53.050 0.179 0.000 0.849 65 N CB 0.006 38.546 38.487 0.089 0.000 1.002 65 N HN 0.292 nan 8.380 nan 0.000 0.425 66 A N 0.856 123.670 122.820 -0.011 0.000 1.908 66 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 66 A C 2.274 179.790 177.584 -0.113 0.000 1.181 66 A CA 1.805 53.808 52.037 -0.056 0.000 0.627 66 A CB -1.088 17.869 19.000 -0.072 0.000 0.818 66 A HN 0.482 nan 8.150 nan 0.000 0.445 67 A N -0.011 122.681 122.820 -0.214 0.000 1.834 67 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 67 A C 2.596 180.062 177.584 -0.198 0.000 1.203 67 A CA 2.635 54.415 52.037 -0.427 0.000 0.621 67 A CB -1.442 16.902 19.000 -1.095 0.000 0.841 67 A HN 1.214 nan 8.150 nan 0.000 0.446 68 A N -0.185 122.597 122.820 -0.063 0.000 1.869 68 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 68 A C 2.186 179.764 177.584 -0.011 0.000 1.203 68 A CA 2.857 54.866 52.037 -0.048 0.000 0.638 68 A CB -0.613 18.281 19.000 -0.176 0.000 0.831 68 A HN 0.557 nan 8.150 nan 0.000 0.450 69 R N -0.215 120.293 120.500 0.012 0.000 2.200 69 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 69 R C 2.051 178.351 176.300 -0.000 0.000 1.127 69 R CA 2.131 58.244 56.100 0.022 0.000 0.989 69 R CB -0.561 29.759 30.300 0.033 0.000 0.869 69 R HN 0.627 nan 8.270 nan 0.000 0.459 70 Q N -0.299 119.486 119.800 -0.025 0.000 2.269 70 Q HA 0.086 4.426 4.340 -0.000 0.000 0.201 70 Q C 0.730 176.723 176.000 -0.012 0.000 0.946 70 Q CA 1.162 56.947 55.803 -0.030 0.000 0.877 70 Q CB 0.156 28.855 28.738 -0.065 0.000 0.963 70 Q HN 0.327 nan 8.270 nan 0.000 0.472 71 N N -0.134 118.567 118.700 0.002 0.000 2.370 71 N HA 0.101 4.841 4.740 -0.000 0.000 0.198 71 N C -0.172 175.350 175.510 0.020 0.000 1.156 71 N CA 0.883 53.947 53.050 0.023 0.000 0.839 71 N CB 0.707 39.227 38.487 0.057 0.000 0.989 71 N HN 0.398 nan 8.380 nan 0.000 0.468 72 G N 1.388 110.198 108.800 0.017 0.000 2.248 72 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 72 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 72 G C -0.362 174.559 174.900 0.035 0.000 1.082 72 G CA 0.078 45.193 45.100 0.024 0.000 0.863 72 G HN 0.349 nan 8.290 nan 0.000 0.495 73 I N 0.315 120.911 120.570 0.043 0.000 2.685 73 I HA 0.581 4.751 4.170 -0.000 0.000 0.289 73 I C 0.331 176.502 176.117 0.090 0.000 1.292 73 I CA -0.242 61.100 61.300 0.070 0.000 1.050 73 I CB 1.688 39.745 38.000 0.095 0.000 1.301 73 I HN 0.744 nan 8.210 nan 0.000 0.425 74 S N 5.795 121.558 115.700 0.107 0.000 2.563 74 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 74 S C 1.227 175.961 174.600 0.223 0.000 1.331 74 S CA 0.416 58.703 58.200 0.145 0.000 1.047 74 S CB 0.158 63.436 63.200 0.130 0.000 0.859 74 S HN 0.822 nan 8.310 nan 0.000 0.514 75 Y N 3.195 123.576 120.300 0.134 0.000 2.173 75 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 75 Y C 2.174 178.198 175.900 0.206 0.000 1.192 75 Y CA 2.299 60.523 58.100 0.206 0.000 1.176 75 Y CB -0.760 37.793 38.460 0.156 0.000 0.969 75 Y HN 0.759 nan 8.280 nan 0.000 0.519 76 S N 0.425 116.277 115.700 0.255 0.000 2.338 76 S HA -0.181 4.289 4.470 -0.000 0.000 0.218 76 S C 1.824 176.432 174.600 0.012 0.000 1.032 76 S CA 1.542 59.817 58.200 0.125 0.000 0.999 76 S CB -0.333 62.964 63.200 0.162 0.000 0.905 76 S HN 0.444 nan 8.310 nan 0.000 0.439 77 K N 0.523 120.961 120.400 0.063 0.000 2.032 77 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 77 K C 1.919 178.535 176.600 0.026 0.000 1.048 77 K CA 1.534 57.846 56.287 0.041 0.000 0.927 77 K CB -0.422 32.117 32.500 0.065 0.000 0.712 77 K HN 0.348 nan 8.250 nan 0.000 0.441 78 F N 1.968 121.864 119.950 -0.089 0.000 2.065 78 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 78 F C 2.022 177.710 175.800 -0.186 0.000 1.112 78 F CA 1.335 59.263 58.000 -0.121 0.000 1.212 78 F CB -0.018 38.928 39.000 -0.091 0.000 0.975 78 F HN -0.077 nan 8.300 nan 0.000 0.476 79 I N 0.586 120.898 120.570 -0.430 0.000 2.179 79 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 79 I C 2.336 178.241 176.117 -0.353 0.000 1.088 79 I CA 1.829 62.816 61.300 -0.522 0.000 1.357 79 I CB -1.486 36.228 38.000 -0.476 0.000 1.051 79 I HN 0.406 nan 8.210 nan 0.000 0.409 80 N N 1.082 119.649 118.700 -0.221 0.000 2.061 80 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 80 N C 1.953 177.364 175.510 -0.164 0.000 1.030 80 N CA 1.721 54.685 53.050 -0.144 0.000 0.856 80 N CB -0.113 38.327 38.487 -0.078 0.000 1.023 80 N HN 0.374 nan 8.380 nan 0.000 0.424 81 G N 2.263 110.953 108.800 -0.182 0.000 2.721 81 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 81 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 81 G C 1.626 176.386 174.900 -0.234 0.000 1.265 81 G CA 1.157 46.151 45.100 -0.177 0.000 0.796 81 G HN 0.296 nan 8.290 nan 0.000 0.620 82 L N 0.611 121.597 121.223 -0.396 0.000 2.089 82 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 82 L C 2.831 179.564 176.870 -0.228 0.000 1.079 82 L CA 2.063 56.688 54.840 -0.358 0.000 0.758 82 L CB -0.560 41.188 42.059 -0.519 0.000 0.891 82 L HN 0.362 nan 8.230 nan 0.000 0.433 83 K N 1.032 121.308 120.400 -0.207 0.000 2.025 83 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 83 K C 2.122 178.660 176.600 -0.102 0.000 1.049 83 K CA 1.284 57.490 56.287 -0.135 0.000 0.933 83 K CB 0.041 32.472 32.500 -0.114 0.000 0.714 83 K HN 0.211 nan 8.250 nan 0.000 0.438 84 K N 0.522 120.863 120.400 -0.098 0.000 2.211 84 K HA -0.000 4.320 4.320 -0.000 0.000 0.203 84 K C 0.563 177.120 176.600 -0.073 0.000 1.050 84 K CA 0.535 56.779 56.287 -0.072 0.000 0.945 84 K CB -0.109 32.354 32.500 -0.062 0.000 0.732 84 K HN 0.196 nan 8.250 nan 0.000 0.451 85 A N 2.199 124.962 122.820 -0.096 0.000 2.526 85 A HA 0.012 4.332 4.320 -0.000 0.000 0.267 85 A C 0.092 177.632 177.584 -0.073 0.000 1.095 85 A CA 0.218 52.203 52.037 -0.088 0.000 0.775 85 A CB -0.314 18.616 19.000 -0.117 0.000 1.036 85 A HN 0.264 nan 8.150 nan 0.000 0.510 86 S N 2.234 117.901 115.700 -0.055 0.000 3.821 86 S HA -0.089 4.381 4.470 -0.000 0.000 0.161 86 S C 1.544 176.114 174.600 -0.050 0.000 0.337 86 S CA 0.435 58.608 58.200 -0.045 0.000 1.411 86 S CB -1.709 61.468 63.200 -0.038 0.000 1.415 86 S HN 1.634 nan 8.310 nan 0.000 0.281 87 V N 0.572 120.456 119.914 -0.050 0.000 0.679 87 V HA -0.395 3.725 4.120 -0.000 0.000 0.092 87 V C 0.983 177.035 176.094 -0.070 0.000 0.972 87 V CA 1.992 64.260 62.300 -0.053 0.000 3.137 87 V CB -1.198 30.600 31.823 -0.041 0.000 0.299 87 V HN 1.037 nan 8.190 nan 0.000 0.262 88 E N 0.535 120.695 120.200 -0.066 0.000 3.581 88 E HA -0.161 4.189 4.350 -0.000 0.000 0.182 88 E C -0.716 175.829 176.600 -0.091 0.000 1.356 88 E CA 0.930 57.281 56.400 -0.083 0.000 0.860 88 E CB -1.105 28.531 29.700 -0.107 0.000 1.089 88 E HN 1.185 nan 8.360 nan 0.000 0.400 89 I N -0.301 120.228 120.570 -0.069 0.000 2.362 89 I HA 0.759 4.929 4.170 -0.000 0.000 0.289 89 I C -0.374 175.709 176.117 -0.056 0.000 0.994 89 I CA -0.530 60.733 61.300 -0.061 0.000 1.158 89 I CB 1.891 39.864 38.000 -0.044 0.000 1.315 89 I HN 0.028 nan 8.210 nan 0.000 0.451 90 D N 6.010 126.374 120.400 -0.058 0.000 2.300 90 D HA 0.192 4.832 4.640 -0.000 0.000 0.218 90 D C -0.433 175.837 176.300 -0.051 0.000 1.326 90 D CA -0.469 53.498 54.000 -0.055 0.000 0.942 90 D CB 1.843 42.607 40.800 -0.060 0.000 1.495 90 D HN 0.681 nan 8.370 nan 0.000 0.545 91 R N 1.448 121.909 120.500 -0.063 0.000 2.655 91 R HA -0.111 4.229 4.340 -0.000 0.000 0.266 91 R C 1.558 177.801 176.300 -0.095 0.000 0.981 91 R CA 0.874 56.921 56.100 -0.087 0.000 1.098 91 R CB 0.807 31.015 30.300 -0.154 0.000 0.928 91 R HN 0.323 nan 8.270 nan 0.000 0.425 92 K N 1.859 122.225 120.400 -0.056 0.000 2.228 92 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 92 K C 1.881 178.311 176.600 -0.283 0.000 1.051 92 K CA 0.778 57.094 56.287 0.049 0.000 0.960 92 K CB -0.023 32.673 32.500 0.327 0.000 0.743 92 K HN 0.557 nan 8.250 nan 0.000 0.458 93 I N 0.967 120.945 120.570 -0.988 0.000 2.072 93 I HA -0.291 3.879 4.170 -0.000 0.000 0.235 93 I C 1.875 177.575 176.117 -0.694 0.000 1.058 93 I CA 1.180 61.420 61.300 -1.768 0.000 1.320 93 I CB -0.084 36.834 38.000 -1.804 0.000 1.047 93 I HN 0.134 nan 8.210 nan 0.000 0.397 94 L N 1.677 122.644 121.223 -0.427 0.000 2.211 94 L HA -0.183 4.157 4.340 -0.000 0.000 0.216 94 L C 1.983 178.802 176.870 -0.085 0.000 1.092 94 L CA 2.018 56.740 54.840 -0.196 0.000 0.767 94 L CB -1.662 40.318 42.059 -0.132 0.000 0.894 94 L HN 0.448 nan 8.230 nan 0.000 0.437 95 A N -0.103 122.681 122.820 -0.060 0.000 2.810 95 A HA -0.008 4.312 4.320 -0.000 0.000 0.247 95 A C 1.383 179.042 177.584 0.124 0.000 1.576 95 A CA 0.419 52.523 52.037 0.112 0.000 1.294 95 A CB -0.821 18.306 19.000 0.212 0.000 0.976 95 A HN 0.606 nan 8.150 nan 0.000 0.631 96 D N 0.030 120.451 120.400 0.035 0.000 2.392 96 D HA -0.124 4.516 4.640 -0.000 0.000 0.206 96 D C 1.447 177.789 176.300 0.070 0.000 1.046 96 D CA 0.610 54.619 54.000 0.014 0.000 0.865 96 D CB -0.363 40.432 40.800 -0.009 0.000 0.969 96 D HN 0.501 nan 8.370 nan 0.000 0.509 97 I N 1.391 122.049 120.570 0.147 0.000 2.285 97 I HA -0.331 3.839 4.170 -0.000 0.000 0.254 97 I C 2.146 178.361 176.117 0.164 0.000 1.093 97 I CA 1.703 63.118 61.300 0.192 0.000 1.368 97 I CB -1.173 36.944 38.000 0.195 0.000 1.054 97 I HN 0.045 nan 8.210 nan 0.000 0.435 98 A N 0.305 123.199 122.820 0.124 0.000 1.917 98 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 98 A C 2.423 179.829 177.584 -0.297 0.000 1.182 98 A CA 2.704 54.588 52.037 -0.255 0.000 0.633 98 A CB -1.345 17.441 19.000 -0.357 0.000 0.819 98 A HN 0.434 nan 8.150 nan 0.000 0.448 99 V N -2.110 117.651 119.914 -0.256 0.000 2.446 99 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 99 V C 2.156 178.065 176.094 -0.309 0.000 1.039 99 V CA 1.660 63.735 62.300 -0.374 0.000 1.045 99 V CB -0.592 30.864 31.823 -0.611 0.000 0.681 99 V HN 0.621 nan 8.190 nan 0.000 0.459 100 F N -0.767 119.177 119.950 -0.011 0.000 2.446 100 F HA 0.185 4.712 4.527 -0.000 0.000 0.292 100 F C 1.104 176.910 175.800 0.009 0.000 1.096 100 F CA 0.574 58.575 58.000 0.000 0.000 1.438 100 F CB 0.548 39.551 39.000 0.005 0.000 1.107 100 F HN 0.124 nan 8.300 nan 0.000 0.546 101 D N 0.232 120.748 120.400 0.194 0.000 2.502 101 D HA 0.103 4.743 4.640 -0.000 0.000 0.301 101 D C 0.860 177.235 176.300 0.125 0.000 1.202 101 D CA -0.028 54.056 54.000 0.140 0.000 0.878 101 D CB 0.309 41.187 40.800 0.130 0.000 1.062 101 D HN -0.137 nan 8.370 nan 0.000 0.499 102 K N 0.310 120.758 120.400 0.081 0.000 2.218 102 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 102 K C 1.612 178.284 176.600 0.119 0.000 1.046 102 K CA 0.946 57.272 56.287 0.066 0.000 0.933 102 K CB 0.085 32.593 32.500 0.013 0.000 0.728 102 K HN 0.283 nan 8.250 nan 0.000 0.454 103 V N 0.990 120.962 119.914 0.097 0.000 2.346 103 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 103 V C 2.464 178.616 176.094 0.097 0.000 1.037 103 V CA 1.659 64.011 62.300 0.085 0.000 1.029 103 V CB -0.840 31.017 31.823 0.057 0.000 0.663 103 V HN 0.242 nan 8.190 nan 0.000 0.454 104 A N -0.525 122.355 122.820 0.100 0.000 2.024 104 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 104 A C 2.078 179.727 177.584 0.108 0.000 1.164 104 A CA 1.984 54.073 52.037 0.086 0.000 0.643 104 A CB -0.682 18.369 19.000 0.085 0.000 0.806 104 A HN 0.542 nan 8.150 nan 0.000 0.451 105 F N 1.043 121.006 119.950 0.021 0.000 2.118 105 F HA -0.098 4.429 4.527 -0.000 0.000 0.293 105 F C 2.523 178.325 175.800 0.002 0.000 1.102 105 F CA 2.208 60.215 58.000 0.012 0.000 1.247 105 F CB -0.578 38.407 39.000 -0.025 0.000 1.017 105 F HN 0.206 nan 8.300 nan 0.000 0.475 106 T N 0.939 115.622 114.554 0.215 0.000 2.778 106 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 106 T C 2.156 176.857 174.700 0.001 0.000 1.050 106 T CA 1.189 63.345 62.100 0.093 0.000 1.137 106 T CB -0.948 67.977 68.868 0.094 0.000 0.860 106 T HN 0.398 nan 8.240 nan 0.000 0.468 107 A N 1.602 124.425 122.820 0.005 0.000 1.873 107 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 107 A C 2.313 179.873 177.584 -0.040 0.000 1.193 107 A CA 1.634 53.664 52.037 -0.010 0.000 0.629 107 A CB -0.968 18.032 19.000 0.001 0.000 0.826 107 A HN 0.507 nan 8.150 nan 0.000 0.447 108 L N -0.749 120.416 121.223 -0.097 0.000 2.017 108 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 108 L C 2.517 179.415 176.870 0.047 0.000 1.073 108 L CA 1.178 55.972 54.840 -0.075 0.000 0.745 108 L CB -0.707 41.268 42.059 -0.139 0.000 0.894 108 L HN 0.237 nan 8.230 nan 0.000 0.432 109 V N -0.429 119.470 119.914 -0.024 0.000 2.392 109 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 109 V C 2.632 178.778 176.094 0.088 0.000 1.059 109 V CA 1.606 63.971 62.300 0.108 0.000 1.051 109 V CB -0.480 31.278 31.823 -0.108 0.000 0.658 109 V HN 0.419 nan 8.190 nan 0.000 0.455 110 E N 0.223 120.439 120.200 0.027 0.000 2.017 110 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 110 E C 2.192 178.798 176.600 0.011 0.000 0.997 110 E CA 1.458 57.869 56.400 0.019 0.000 0.804 110 E CB -0.432 29.273 29.700 0.009 0.000 0.757 110 E HN 0.449 nan 8.360 nan 0.000 0.448 111 K N 0.719 121.116 120.400 -0.004 0.000 2.127 111 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 111 K C 1.871 178.450 176.600 -0.034 0.000 1.050 111 K CA 1.888 58.160 56.287 -0.026 0.000 0.929 111 K CB -0.504 31.969 32.500 -0.046 0.000 0.715 111 K HN 0.153 nan 8.250 nan 0.000 0.457 112 A N 0.253 123.060 122.820 -0.021 0.000 1.840 112 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 112 A C 1.951 179.530 177.584 -0.008 0.000 1.198 112 A CA 1.830 53.836 52.037 -0.052 0.000 0.608 112 A CB -0.505 18.467 19.000 -0.048 0.000 0.839 112 A HN 0.326 nan 8.150 nan 0.000 0.443 113 K N -0.050 120.374 120.400 0.041 0.000 2.127 113 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 113 K C 2.152 178.757 176.600 0.009 0.000 1.047 113 K CA 1.463 57.770 56.287 0.034 0.000 0.927 113 K CB -0.337 32.187 32.500 0.040 0.000 0.716 113 K HN 0.490 nan 8.250 nan 0.000 0.450 114 A N 1.058 123.877 122.820 -0.000 0.000 1.840 114 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 114 A C 2.257 179.831 177.584 -0.016 0.000 1.198 114 A CA 1.437 53.469 52.037 -0.007 0.000 0.608 114 A CB -0.790 18.204 19.000 -0.010 0.000 0.839 114 A HN 0.305 nan 8.150 nan 0.000 0.443 115 A N -1.665 121.138 122.820 -0.028 0.000 2.272 115 A HA 0.144 4.464 4.320 -0.000 0.000 0.213 115 A C 1.702 179.266 177.584 -0.033 0.000 1.183 115 A CA 1.406 53.422 52.037 -0.036 0.000 0.719 115 A CB -0.348 18.619 19.000 -0.055 0.000 0.771 115 A HN 0.454 nan 8.150 nan 0.000 0.484 116 L N -2.395 118.815 121.223 -0.023 0.000 2.749 116 L HA 0.458 4.798 4.340 -0.000 0.000 0.242 116 L C 1.519 178.384 176.870 -0.008 0.000 1.103 116 L CA 0.881 55.711 54.840 -0.018 0.000 0.906 116 L CB -0.220 41.831 42.059 -0.013 0.000 1.228 116 L HN 0.291 nan 8.230 nan 0.000 0.517 117 A N 0.000 122.817 122.820 -0.005 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 117 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486