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 2vhm_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 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 R N -1.048 119.452 120.500 0.001 0.000 3.055 2 R HA 0.765 5.105 4.340 0.000 0.000 0.231 2 R C 0.405 176.706 176.300 0.001 0.000 1.443 2 R CA -0.090 56.011 56.100 0.000 0.000 1.063 2 R CB 1.026 31.326 30.300 -0.000 0.000 1.514 2 R HN 0.331 nan 8.270 nan 0.000 0.510 3 V N -2.819 117.095 119.914 0.001 0.000 3.163 3 V HA 0.127 4.247 4.120 0.000 0.000 0.217 3 V C 0.123 176.217 176.094 0.001 0.000 1.540 3 V CA -0.463 61.838 62.300 0.002 0.000 1.205 3 V CB -0.454 31.370 31.823 0.003 0.000 1.110 3 V HN 0.634 nan 8.190 nan 0.000 0.482 4 K N 2.378 122.778 120.400 0.000 0.000 3.333 4 K HA -0.229 4.091 4.320 0.000 0.000 0.267 4 K C 0.272 176.872 176.600 -0.000 0.000 0.863 4 K CA 0.680 56.966 56.287 -0.001 0.000 0.646 4 K CB -1.118 31.381 32.500 -0.002 0.000 1.499 4 K HN 0.837 nan 8.250 nan 0.000 0.461 5 R N -0.779 119.722 120.500 0.002 0.000 2.976 5 R HA 0.061 4.401 4.340 0.000 0.000 0.354 5 R C 1.159 177.460 176.300 0.001 0.000 0.794 5 R CA 0.843 56.946 56.100 0.004 0.000 1.085 5 R CB -0.087 30.218 30.300 0.008 0.000 0.896 5 R HN 0.331 nan 8.270 nan 0.000 0.393 6 G N 1.036 109.836 108.800 -0.001 0.000 4.449 6 G HA2 -0.028 3.932 3.960 0.000 0.000 0.195 6 G HA3 -0.028 3.932 3.960 0.000 0.000 0.195 6 G C 0.446 175.342 174.900 -0.006 0.000 0.806 6 G CA 0.073 45.169 45.100 -0.007 0.000 0.774 6 G HN 0.393 nan 8.290 nan 0.000 0.508 7 V N -0.588 119.325 119.914 -0.002 0.000 2.788 7 V HA 0.349 4.469 4.120 0.000 0.000 0.241 7 V C 2.305 178.399 176.094 0.001 0.000 1.083 7 V CA 0.790 63.089 62.300 -0.002 0.000 1.103 7 V CB -0.630 31.192 31.823 -0.002 0.000 0.800 7 V HN 0.217 nan 8.190 nan 0.000 0.476 8 I N 1.725 122.297 120.570 0.004 0.000 3.334 8 I HA 0.118 4.288 4.170 0.000 0.000 0.282 8 I C 2.483 178.609 176.117 0.015 0.000 1.313 8 I CA 0.587 61.891 61.300 0.007 0.000 1.396 8 I CB -0.881 37.124 38.000 0.008 0.000 1.054 8 I HN 0.309 nan 8.210 nan 0.000 0.495 9 A N 2.352 125.181 122.820 0.014 0.000 2.934 9 A HA -0.255 4.065 4.320 0.000 0.000 0.186 9 A C 2.298 179.909 177.584 0.044 0.000 0.968 9 A CA 1.867 53.917 52.037 0.021 0.000 1.058 9 A CB -0.743 18.251 19.000 -0.010 0.000 0.780 9 A HN 0.330 nan 8.150 nan 0.000 0.567 10 R N -0.468 120.039 120.500 0.010 0.000 2.193 10 R HA -0.009 4.331 4.340 0.000 0.000 0.229 10 R C 2.252 178.568 176.300 0.027 0.000 1.110 10 R CA 1.097 57.209 56.100 0.020 0.000 0.988 10 R CB -0.580 29.710 30.300 -0.017 0.000 0.871 10 R HN 0.613 nan 8.270 nan 0.000 0.458 11 A N 0.965 123.792 122.820 0.011 0.000 2.032 11 A HA -0.240 4.080 4.320 0.000 0.000 0.221 11 A C 2.116 179.694 177.584 -0.009 0.000 1.165 11 A CA 1.747 53.784 52.037 0.000 0.000 0.645 11 A CB -0.354 18.645 19.000 -0.002 0.000 0.807 11 A HN 0.206 nan 8.150 nan 0.000 0.453 12 R N -2.093 118.403 120.500 -0.008 0.000 2.140 12 R HA 0.024 4.364 4.340 0.000 0.000 0.213 12 R C 2.057 178.272 176.300 -0.142 0.000 1.059 12 R CA 1.193 57.255 56.100 -0.064 0.000 1.000 12 R CB -0.257 30.006 30.300 -0.062 0.000 0.910 12 R HN 0.683 nan 8.270 nan 0.000 0.455 13 H N -0.482 118.525 119.070 -0.105 0.000 2.337 13 H HA 0.087 4.643 4.556 0.000 0.000 0.311 13 H C 1.576 176.852 175.328 -0.088 0.000 1.054 13 H CA 1.093 57.047 56.048 -0.157 0.000 1.385 13 H CB 0.130 29.710 29.762 -0.303 0.000 1.437 13 H HN 0.040 nan 8.280 nan 0.000 0.553 14 K N 1.650 122.084 120.400 0.057 0.000 2.097 14 K HA -0.269 4.051 4.320 0.000 0.000 0.214 14 K C 2.136 178.732 176.600 -0.007 0.000 1.052 14 K CA 2.177 58.474 56.287 0.017 0.000 0.932 14 K CB -0.004 32.499 32.500 0.004 0.000 0.716 14 K HN 0.099 nan 8.250 nan 0.000 0.455 15 K N 0.655 121.041 120.400 -0.024 0.000 2.097 15 K HA -0.266 4.054 4.320 0.000 0.000 0.223 15 K C 1.879 178.441 176.600 -0.064 0.000 1.049 15 K CA 2.768 59.027 56.287 -0.047 0.000 0.956 15 K CB -0.422 32.038 32.500 -0.065 0.000 0.746 15 K HN 0.515 nan 8.250 nan 0.000 0.461 16 I N -2.310 118.209 120.570 -0.084 0.000 3.039 16 I HA -0.019 4.151 4.170 0.000 0.000 0.270 16 I C 2.241 178.307 176.117 -0.085 0.000 1.150 16 I CA 0.157 61.385 61.300 -0.121 0.000 1.448 16 I CB -0.669 37.191 38.000 -0.233 0.000 1.197 16 I HN 0.102 nan 8.210 nan 0.000 0.450 17 L N 3.316 124.536 121.223 -0.006 0.000 2.149 17 L HA -0.239 4.101 4.340 0.000 0.000 0.223 17 L C 1.799 178.646 176.870 -0.037 0.000 1.089 17 L CA 2.059 56.912 54.840 0.022 0.000 0.800 17 L CB -0.970 41.126 42.059 0.062 0.000 0.897 17 L HN 0.498 nan 8.230 nan 0.000 0.443 18 K N 0.743 121.119 120.400 -0.040 0.000 2.146 18 K HA 0.021 4.341 4.320 0.000 0.000 0.220 18 K C -0.569 175.982 176.600 -0.082 0.000 1.227 18 K CA 0.260 56.520 56.287 -0.045 0.000 1.185 18 K CB -0.270 32.214 32.500 -0.027 0.000 1.333 18 K HN 0.370 nan 8.250 nan 0.000 0.242 19 Q N 1.929 121.645 119.800 -0.141 0.000 3.412 19 Q HA 0.227 4.567 4.340 0.000 0.000 0.219 19 Q C -1.266 174.529 176.000 -0.342 0.000 0.913 19 Q CA -0.161 55.487 55.803 -0.259 0.000 0.722 19 Q CB 1.918 30.419 28.738 -0.395 0.000 1.385 19 Q HN 0.653 nan 8.270 nan 0.000 0.461 20 A N 1.766 124.545 122.820 -0.068 0.000 3.214 20 A HA 0.252 4.572 4.320 0.000 0.000 0.304 20 A C 0.429 178.139 177.584 0.209 0.000 0.969 20 A CA -0.417 51.663 52.037 0.071 0.000 0.986 20 A CB 0.184 19.209 19.000 0.042 0.000 1.073 20 A HN 0.290 nan 8.150 nan 0.000 0.487 21 K N 0.806 121.467 120.400 0.436 0.000 3.322 21 K HA 0.306 4.626 4.320 0.000 0.000 0.291 21 K C 1.488 178.209 176.600 0.202 0.000 1.131 21 K CA 0.813 57.267 56.287 0.278 0.000 1.185 21 K CB -0.717 31.913 32.500 0.216 0.000 1.338 21 K HN 0.985 nan 8.250 nan 0.000 0.380 22 G N 0.764 109.689 108.800 0.208 0.000 5.431 22 G HA2 -0.475 3.485 3.960 0.000 0.000 0.322 22 G HA3 -0.475 3.485 3.960 0.000 0.000 0.322 22 G C 0.417 175.524 174.900 0.344 0.000 1.370 22 G CA 0.678 45.885 45.100 0.178 0.000 0.963 22 G HN 0.494 nan 8.290 nan 0.000 0.797 23 Y N -2.857 117.491 120.300 0.080 0.000 2.749 23 Y HA -0.200 4.350 4.550 -0.000 0.000 0.477 23 Y C 0.772 176.803 175.900 0.217 0.000 1.115 23 Y CA 3.105 61.270 58.100 0.108 0.000 2.869 23 Y CB -1.345 37.164 38.460 0.081 0.000 1.077 23 Y HN 2.301 nan 8.280 nan 0.000 0.595 24 Y N -0.491 119.918 120.300 0.182 0.000 2.058 24 Y HA 0.351 4.901 4.550 0.000 0.000 0.311 24 Y C 0.077 176.027 175.900 0.083 0.000 1.379 24 Y CA 0.743 58.900 58.100 0.096 0.000 1.864 24 Y CB -0.395 38.098 38.460 0.056 0.000 1.185 24 Y HN 1.704 nan 8.280 nan 0.000 0.443 25 G N 3.413 112.471 108.800 0.430 0.000 2.509 25 G HA2 0.091 4.051 3.960 0.000 0.000 0.259 25 G HA3 0.091 4.051 3.960 0.000 0.000 0.259 25 G C 1.012 175.957 174.900 0.075 0.000 1.169 25 G CA 1.266 46.413 45.100 0.079 0.000 0.953 25 G HN 1.988 nan 8.290 nan 0.000 0.563 26 A N -0.026 122.804 122.820 0.016 0.000 2.239 26 A HA 0.245 4.565 4.320 0.000 0.000 0.209 26 A C 2.130 179.740 177.584 0.043 0.000 1.171 26 A CA 1.783 53.842 52.037 0.036 0.000 0.768 26 A CB -0.308 18.707 19.000 0.025 0.000 0.790 26 A HN 0.626 nan 8.150 nan 0.000 0.478 27 R N 0.079 120.612 120.500 0.054 0.000 2.339 27 R HA -0.046 4.294 4.340 0.000 0.000 0.199 27 R C 0.808 177.170 176.300 0.102 0.000 1.018 27 R CA 1.220 57.379 56.100 0.097 0.000 1.036 27 R CB 0.025 30.417 30.300 0.153 0.000 0.899 27 R HN 0.644 nan 8.270 nan 0.000 0.473 28 S N -2.691 113.062 115.700 0.087 0.000 2.631 28 S HA 0.201 4.671 4.470 0.000 0.000 0.248 28 S C 1.056 175.689 174.600 0.055 0.000 0.949 28 S CA -0.773 57.450 58.200 0.039 0.000 1.470 28 S CB 0.032 63.282 63.200 0.083 0.000 1.248 28 S HN 0.037 nan 8.310 nan 0.000 0.662 29 R N 1.719 122.260 120.500 0.070 0.000 2.048 29 R HA 0.351 4.691 4.340 0.000 0.000 0.224 29 R C 1.376 177.710 176.300 0.057 0.000 1.163 29 R CA 1.607 57.743 56.100 0.061 0.000 0.956 29 R CB -0.704 29.634 30.300 0.062 0.000 0.849 29 R HN 0.410 nan 8.270 nan 0.000 0.435 30 V N -1.654 118.302 119.914 0.070 0.000 6.922 30 V HA 0.085 4.205 4.120 0.000 0.000 0.263 30 V C 0.319 176.535 176.094 0.203 0.000 1.682 30 V CA -0.263 62.094 62.300 0.096 0.000 0.590 30 V CB -0.184 31.688 31.823 0.082 0.000 1.604 30 V HN 0.150 nan 8.190 nan 0.000 0.353 31 Y N 0.716 121.031 120.300 0.024 0.000 2.715 31 Y HA 0.347 4.897 4.550 -0.000 0.000 0.255 31 Y C 1.655 177.604 175.900 0.082 0.000 1.139 31 Y CA -0.820 57.322 58.100 0.070 0.000 1.151 31 Y CB -0.149 38.377 38.460 0.111 0.000 1.201 31 Y HN 0.491 nan 8.280 nan 0.000 0.556 32 R N -0.626 119.911 120.500 0.061 0.000 2.075 32 R HA -0.066 4.274 4.340 0.000 0.000 0.226 32 R C 1.838 178.119 176.300 -0.031 0.000 1.114 32 R CA 1.890 57.997 56.100 0.012 0.000 0.972 32 R CB -1.307 29.004 30.300 0.018 0.000 0.869 32 R HN 0.162 nan 8.270 nan 0.000 0.437 33 V N 0.868 120.761 119.914 -0.036 0.000 2.453 33 V HA -0.177 3.943 4.120 0.000 0.000 0.252 33 V C 1.851 177.834 176.094 -0.186 0.000 1.068 33 V CA 1.881 64.135 62.300 -0.078 0.000 1.070 33 V CB -1.069 30.691 31.823 -0.105 0.000 0.664 33 V HN 0.708 nan 8.190 nan 0.000 0.461 34 A N 0.615 123.201 122.820 -0.391 0.000 2.619 34 A HA -0.402 3.918 4.320 0.000 0.000 0.274 34 A C 1.674 178.928 177.584 -0.550 0.000 2.799 34 A CA 3.358 54.834 52.037 -0.935 0.000 1.019 34 A CB -1.722 17.028 19.000 -0.417 0.000 0.480 34 A HN 0.910 nan 8.150 nan 0.000 0.391 35 F N -2.375 117.362 119.950 -0.354 0.000 2.711 35 F HA 0.186 4.713 4.527 -0.000 0.000 0.296 35 F C 2.159 177.891 175.800 -0.113 0.000 1.096 35 F CA 0.416 58.306 58.000 -0.183 0.000 1.280 35 F CB -0.061 38.856 39.000 -0.138 0.000 1.060 35 F HN 0.278 nan 8.300 nan 0.000 0.608 36 Q N 1.152 121.018 119.800 0.111 0.000 2.585 36 Q HA -0.111 4.229 4.340 0.000 0.000 0.219 36 Q C 1.494 177.533 176.000 0.065 0.000 0.984 36 Q CA 1.234 57.069 55.803 0.053 0.000 0.915 36 Q CB -0.134 28.615 28.738 0.018 0.000 0.967 36 Q HN 0.528 nan 8.270 nan 0.000 0.530 37 A N -1.694 121.168 122.820 0.071 0.000 1.937 37 A HA 0.115 4.435 4.320 0.000 0.000 0.198 37 A C 1.481 179.169 177.584 0.172 0.000 1.635 37 A CA 0.318 52.442 52.037 0.145 0.000 1.111 37 A CB -0.154 18.931 19.000 0.142 0.000 1.165 37 A HN 0.226 nan 8.150 nan 0.000 0.460 38 V N -0.085 119.843 119.914 0.023 0.000 2.500 38 V HA 0.071 4.191 4.120 0.000 0.000 0.243 38 V C 1.969 178.101 176.094 0.062 0.000 1.039 38 V CA 1.683 63.981 62.300 -0.004 0.000 1.053 38 V CB -0.105 31.627 31.823 -0.152 0.000 0.695 38 V HN 0.481 nan 8.190 nan 0.000 0.463 39 I N 0.035 120.650 120.570 0.076 0.000 2.423 39 I HA -0.198 3.972 4.170 0.000 0.000 0.254 39 I C 2.344 178.513 176.117 0.086 0.000 1.151 39 I CA 1.515 62.883 61.300 0.112 0.000 1.421 39 I CB -0.119 37.993 38.000 0.187 0.000 1.079 39 I HN 0.340 nan 8.210 nan 0.000 0.431 40 K N 1.215 121.674 120.400 0.097 0.000 1.983 40 K HA -0.124 4.196 4.320 0.000 0.000 0.225 40 K C 2.015 178.708 176.600 0.156 0.000 1.030 40 K CA 2.002 58.341 56.287 0.086 0.000 1.027 40 K CB -1.073 31.516 32.500 0.147 0.000 0.757 40 K HN 0.213 nan 8.250 nan 0.000 0.444 41 A N 0.069 123.062 122.820 0.289 0.000 1.942 41 A HA -0.284 4.036 4.320 0.000 0.000 0.227 41 A C 2.275 179.990 177.584 0.217 0.000 1.445 41 A CA 2.930 55.152 52.037 0.309 0.000 0.704 41 A CB -2.003 17.182 19.000 0.307 0.000 0.841 41 A HN 0.644 nan 8.150 nan 0.000 0.495 42 G N -0.980 107.911 108.800 0.152 0.000 2.601 42 G HA2 -0.065 3.895 3.960 0.000 0.000 0.214 42 G HA3 -0.065 3.895 3.960 0.000 0.000 0.214 42 G C 1.221 176.183 174.900 0.104 0.000 1.132 42 G CA 1.341 46.504 45.100 0.105 0.000 0.761 42 G HN 0.943 nan 8.290 nan 0.000 0.550 43 Q N -2.472 117.399 119.800 0.118 0.000 2.445 43 Q HA 0.117 4.457 4.340 0.000 0.000 0.257 43 Q C 1.873 177.968 176.000 0.158 0.000 0.806 43 Q CA -0.408 55.469 55.803 0.124 0.000 0.987 43 Q CB -0.220 28.535 28.738 0.027 0.000 1.248 43 Q HN 0.390 nan 8.270 nan 0.000 0.542 44 Y N 2.231 122.579 120.300 0.081 0.000 2.151 44 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 44 Y C 2.731 178.663 175.900 0.053 0.000 1.166 44 Y CA 1.437 59.565 58.100 0.046 0.000 1.163 44 Y CB 0.025 38.504 38.460 0.031 0.000 0.974 44 Y HN 0.394 nan 8.280 nan 0.000 0.511 45 A N -0.770 122.201 122.820 0.253 0.000 2.019 45 A HA -0.244 4.076 4.320 0.000 0.000 0.219 45 A C 1.893 179.600 177.584 0.204 0.000 1.164 45 A CA 1.449 53.589 52.037 0.171 0.000 0.644 45 A CB -1.079 18.003 19.000 0.137 0.000 0.805 45 A HN 0.641 nan 8.150 nan 0.000 0.449 46 Y N 0.655 120.991 120.300 0.061 0.000 2.089 46 Y HA -0.139 4.411 4.550 -0.000 0.000 0.282 46 Y C 2.426 178.343 175.900 0.028 0.000 1.139 46 Y CA 2.210 60.331 58.100 0.035 0.000 1.123 46 Y CB -0.639 37.835 38.460 0.023 0.000 0.980 46 Y HN 0.305 nan 8.280 nan 0.000 0.493 47 R N 0.703 121.153 120.500 -0.083 0.000 2.048 47 R HA -0.027 4.313 4.340 0.000 0.000 0.224 47 R C 1.613 177.875 176.300 -0.063 0.000 1.163 47 R CA 1.947 57.916 56.100 -0.217 0.000 0.956 47 R CB -1.085 29.092 30.300 -0.205 0.000 0.849 47 R HN 0.225 nan 8.270 nan 0.000 0.435 48 D N 0.090 120.502 120.400 0.020 0.000 2.411 48 D HA -0.112 4.528 4.640 0.000 0.000 0.226 48 D C 1.546 177.828 176.300 -0.030 0.000 0.988 48 D CA 0.697 54.698 54.000 0.002 0.000 0.938 48 D CB -0.009 40.816 40.800 0.042 0.000 0.883 48 D HN 0.139 nan 8.370 nan 0.000 0.525 49 R N 0.668 121.169 120.500 0.002 0.000 2.039 49 R HA 0.144 4.484 4.340 0.000 0.000 0.218 49 R C 2.017 178.301 176.300 -0.026 0.000 1.220 49 R CA 0.543 56.637 56.100 -0.010 0.000 0.993 49 R CB -0.307 30.020 30.300 0.046 0.000 0.881 49 R HN -0.123 nan 8.270 nan 0.000 0.450 50 R N 0.422 120.927 120.500 0.008 0.000 2.257 50 R HA -0.298 4.042 4.340 0.000 0.000 0.265 50 R C 2.032 178.299 176.300 -0.054 0.000 1.191 50 R CA 2.315 58.407 56.100 -0.012 0.000 1.010 50 R CB -0.264 30.004 30.300 -0.053 0.000 0.883 50 R HN 0.525 nan 8.270 nan 0.000 0.473 51 Q N -0.541 119.211 119.800 -0.080 0.000 2.311 51 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 51 Q C 1.763 177.683 176.000 -0.134 0.000 0.954 51 Q CA 0.759 56.502 55.803 -0.099 0.000 0.885 51 Q CB 0.138 28.818 28.738 -0.097 0.000 0.963 51 Q HN 0.118 nan 8.270 nan 0.000 0.471 52 R N 0.956 121.356 120.500 -0.167 0.000 2.096 52 R HA -0.078 4.262 4.340 0.000 0.000 0.235 52 R C 1.514 177.663 176.300 -0.252 0.000 1.127 52 R CA 1.486 57.406 56.100 -0.300 0.000 0.968 52 R CB 0.018 30.098 30.300 -0.366 0.000 0.861 52 R HN 0.198 nan 8.270 nan 0.000 0.440 53 K N -0.008 120.329 120.400 -0.106 0.000 2.519 53 K HA -0.121 4.199 4.320 0.000 0.000 0.196 53 K C 1.572 178.137 176.600 -0.059 0.000 1.041 53 K CA 1.419 57.694 56.287 -0.019 0.000 0.954 53 K CB -0.017 32.514 32.500 0.052 0.000 0.774 53 K HN 0.283 nan 8.250 nan 0.000 0.480 54 R N -0.439 120.000 120.500 -0.103 0.000 2.373 54 R HA 0.103 4.443 4.340 0.000 0.000 0.221 54 R C 1.693 177.901 176.300 -0.153 0.000 0.893 54 R CA 0.174 56.213 56.100 -0.102 0.000 1.049 54 R CB 0.153 30.415 30.300 -0.063 0.000 1.119 54 R HN 0.001 nan 8.270 nan 0.000 0.535 55 Q N -0.348 119.328 119.800 -0.206 0.000 2.376 55 Q HA 0.162 4.502 4.340 0.000 0.000 0.206 55 Q C 0.467 176.345 176.000 -0.203 0.000 0.921 55 Q CA 0.842 56.509 55.803 -0.227 0.000 0.911 55 Q CB 0.344 28.907 28.738 -0.291 0.000 1.032 55 Q HN 0.261 nan 8.270 nan 0.000 0.510 56 F N -0.562 119.128 119.950 -0.433 0.000 2.721 56 F HA 0.321 4.848 4.527 0.000 0.000 0.301 56 F C 1.877 176.747 175.800 -1.550 0.000 1.096 56 F CA 0.098 57.618 58.000 -0.799 0.000 1.308 56 F CB 0.052 38.694 39.000 -0.596 0.000 1.086 56 F HN 0.051 nan 8.300 nan 0.000 0.587 57 R N 0.705 120.750 120.500 -0.759 0.000 2.051 57 R HA -0.152 4.188 4.340 0.000 0.000 0.225 57 R C 2.291 178.410 176.300 -0.302 0.000 1.155 57 R CA 1.674 57.433 56.100 -0.568 0.000 0.945 57 R CB -0.456 29.765 30.300 -0.131 0.000 0.840 57 R HN 0.368 nan 8.270 nan 0.000 0.432 58 Q N 0.795 120.475 119.800 -0.201 0.000 2.197 58 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 58 Q C 2.000 177.907 176.000 -0.156 0.000 0.984 58 Q CA 1.521 57.245 55.803 -0.132 0.000 0.869 58 Q CB -0.408 28.270 28.738 -0.101 0.000 0.906 58 Q HN 0.232 nan 8.270 nan 0.000 0.426 59 L N 0.514 121.595 121.223 -0.237 0.000 1.933 59 L HA -0.215 4.125 4.340 0.000 0.000 0.220 59 L C 2.152 178.954 176.870 -0.113 0.000 1.078 59 L CA 2.289 57.004 54.840 -0.208 0.000 0.773 59 L CB -1.699 40.192 42.059 -0.280 0.000 0.890 59 L HN 0.562 nan 8.230 nan 0.000 0.434 60 W N 1.315 122.603 121.300 -0.020 0.000 2.283 60 W HA -0.275 4.385 4.660 0.000 0.000 0.335 60 W C 2.461 178.938 176.519 -0.070 0.000 1.313 60 W CA 1.532 58.858 57.345 -0.033 0.000 1.263 60 W CB -1.597 27.874 29.460 0.018 0.000 1.141 60 W HN 0.378 nan 8.180 nan 0.000 0.468 61 I N -1.044 119.586 120.570 0.100 0.000 3.528 61 I HA 0.174 4.344 4.170 0.000 0.000 0.298 61 I C 1.846 177.767 176.117 -0.326 0.000 1.281 61 I CA 1.088 62.248 61.300 -0.233 0.000 1.269 61 I CB -1.196 36.498 38.000 -0.510 0.000 1.013 61 I HN -0.114 nan 8.210 nan 0.000 0.512 62 A N 2.371 125.108 122.820 -0.138 0.000 1.901 62 A HA 0.049 4.369 4.320 0.000 0.000 0.210 62 A C 2.531 180.074 177.584 -0.068 0.000 1.208 62 A CA 0.250 52.223 52.037 -0.108 0.000 0.644 62 A CB -0.208 18.745 19.000 -0.078 0.000 0.863 62 A HN 0.383 nan 8.150 nan 0.000 0.454 63 R N 0.290 120.764 120.500 -0.043 0.000 2.070 63 R HA -0.062 4.278 4.340 0.000 0.000 0.233 63 R C 1.979 178.252 176.300 -0.044 0.000 1.137 63 R CA 1.642 57.707 56.100 -0.059 0.000 0.945 63 R CB -0.854 29.414 30.300 -0.053 0.000 0.845 63 R HN 0.518 nan 8.270 nan 0.000 0.430 64 I N 1.737 122.342 120.570 0.058 0.000 2.194 64 I HA -0.316 3.854 4.170 0.000 0.000 0.246 64 I C 2.285 178.568 176.117 0.276 0.000 1.093 64 I CA 1.500 62.952 61.300 0.252 0.000 1.355 64 I CB -0.655 37.610 38.000 0.442 0.000 1.046 64 I HN 0.230 nan 8.210 nan 0.000 0.413 65 N N 1.394 120.175 118.700 0.134 0.000 2.058 65 N HA -0.141 4.599 4.740 0.000 0.000 0.191 65 N C 1.883 177.434 175.510 0.069 0.000 1.037 65 N CA 1.937 55.084 53.050 0.163 0.000 0.848 65 N CB -0.215 38.312 38.487 0.067 0.000 1.021 65 N HN 0.309 nan 8.380 nan 0.000 0.422 66 A N 0.384 123.202 122.820 -0.002 0.000 1.940 66 A HA -0.028 4.292 4.320 0.000 0.000 0.219 66 A C 2.286 179.827 177.584 -0.071 0.000 1.176 66 A CA 2.096 54.109 52.037 -0.040 0.000 0.631 66 A CB -1.273 17.687 19.000 -0.066 0.000 0.814 66 A HN 0.490 nan 8.150 nan 0.000 0.446 67 A N -0.040 122.705 122.820 -0.125 0.000 1.821 67 A HA 0.153 4.473 4.320 0.000 0.000 0.215 67 A C 2.561 180.122 177.584 -0.038 0.000 1.216 67 A CA 2.390 54.299 52.037 -0.213 0.000 0.615 67 A CB -1.440 17.148 19.000 -0.686 0.000 0.862 67 A HN 1.247 nan 8.150 nan 0.000 0.450 68 A N 0.058 122.895 122.820 0.029 0.000 2.024 68 A HA -0.189 4.131 4.320 0.000 0.000 0.220 68 A C 2.155 179.686 177.584 -0.088 0.000 1.164 68 A CA 2.136 54.089 52.037 -0.140 0.000 0.643 68 A CB -0.533 18.051 19.000 -0.693 0.000 0.806 68 A HN 0.720 nan 8.150 nan 0.000 0.451 69 R N -0.079 120.404 120.500 -0.028 0.000 2.299 69 R HA 0.032 4.372 4.340 0.000 0.000 0.197 69 R C 1.827 178.121 176.300 -0.011 0.000 0.971 69 R CA 1.200 57.298 56.100 -0.003 0.000 1.030 69 R CB -0.309 30.008 30.300 0.029 0.000 0.932 69 R HN 0.631 nan 8.270 nan 0.000 0.477 70 Q N 0.238 120.025 119.800 -0.022 0.000 2.425 70 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 70 Q C 0.036 176.026 176.000 -0.017 0.000 0.933 70 Q CA 0.694 56.483 55.803 -0.024 0.000 0.939 70 Q CB 0.330 29.042 28.738 -0.042 0.000 1.044 70 Q HN 0.364 nan 8.270 nan 0.000 0.513 71 N N 0.316 119.007 118.700 -0.014 0.000 2.205 71 N HA 0.228 4.968 4.740 0.000 0.000 0.201 71 N C -0.513 174.989 175.510 -0.014 0.000 1.128 71 N CA 0.888 53.933 53.050 -0.008 0.000 0.867 71 N CB 1.585 40.072 38.487 -0.000 0.000 0.996 71 N HN 0.324 nan 8.380 nan 0.000 0.503 72 G N 0.937 109.728 108.800 -0.015 0.000 3.067 72 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 72 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 72 G C -0.866 174.026 174.900 -0.013 0.000 1.119 72 G CA -0.922 44.173 45.100 -0.009 0.000 0.790 72 G HN 0.136 nan 8.290 nan 0.000 0.605 73 I N -0.475 120.098 120.570 0.004 0.000 8.905 73 I HA -0.080 4.090 4.170 0.000 0.000 0.126 73 I C 0.936 177.067 176.117 0.023 0.000 1.862 73 I CA 1.486 62.798 61.300 0.021 0.000 2.041 73 I CB -0.906 37.111 38.000 0.028 0.000 3.915 73 I HN 1.949 nan 8.210 nan 0.000 0.170 74 S N 4.701 120.445 115.700 0.074 0.000 2.766 74 S HA 0.595 5.065 4.470 0.000 0.000 0.307 74 S C 0.612 175.354 174.600 0.236 0.000 1.121 74 S CA -0.394 57.880 58.200 0.124 0.000 0.980 74 S CB 0.775 64.048 63.200 0.121 0.000 1.159 74 S HN 0.752 nan 8.310 nan 0.000 0.546 75 Y N 0.885 121.292 120.300 0.179 0.000 2.538 75 Y HA -0.117 4.433 4.550 0.000 0.000 0.287 75 Y C 2.124 178.149 175.900 0.209 0.000 1.157 75 Y CA 1.500 59.768 58.100 0.279 0.000 1.338 75 Y CB -0.469 38.121 38.460 0.217 0.000 0.970 75 Y HN 0.637 nan 8.280 nan 0.000 0.564 76 S N -0.248 115.536 115.700 0.140 0.000 2.327 76 S HA -0.092 4.378 4.470 0.000 0.000 0.213 76 S C 1.791 176.390 174.600 -0.001 0.000 1.032 76 S CA 1.209 59.429 58.200 0.034 0.000 0.960 76 S CB -0.022 63.225 63.200 0.077 0.000 0.900 76 S HN 0.455 nan 8.310 nan 0.000 0.469 77 K N 0.779 121.213 120.400 0.056 0.000 2.097 77 K HA -0.099 4.221 4.320 0.000 0.000 0.206 77 K C 1.791 178.441 176.600 0.083 0.000 1.049 77 K CA 1.193 57.512 56.287 0.052 0.000 0.933 77 K CB -0.421 32.118 32.500 0.065 0.000 0.717 77 K HN 0.223 nan 8.250 nan 0.000 0.442 78 F N 3.214 123.124 119.950 -0.067 0.000 2.005 78 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 78 F C 1.909 177.632 175.800 -0.129 0.000 1.175 78 F CA 1.451 59.404 58.000 -0.078 0.000 1.192 78 F CB -0.662 38.313 39.000 -0.041 0.000 0.953 78 F HN -0.159 nan 8.300 nan 0.000 0.504 79 I N 0.956 121.246 120.570 -0.467 0.000 2.290 79 I HA -0.390 3.780 4.170 0.000 0.000 0.253 79 I C 2.314 178.237 176.117 -0.323 0.000 1.112 79 I CA 1.833 62.785 61.300 -0.581 0.000 1.377 79 I CB -2.309 35.354 38.000 -0.561 0.000 1.060 79 I HN 0.485 nan 8.210 nan 0.000 0.428 80 N N 1.051 119.636 118.700 -0.192 0.000 2.043 80 N HA -0.169 4.571 4.740 0.000 0.000 0.193 80 N C 2.134 177.581 175.510 -0.105 0.000 1.037 80 N CA 1.491 54.471 53.050 -0.116 0.000 0.851 80 N CB -0.201 38.250 38.487 -0.061 0.000 1.027 80 N HN 0.378 nan 8.380 nan 0.000 0.422 81 G N 1.574 110.325 108.800 -0.081 0.000 2.514 81 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 81 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 81 G C 1.588 176.424 174.900 -0.106 0.000 1.198 81 G CA 1.092 46.157 45.100 -0.058 0.000 0.780 81 G HN 0.254 nan 8.290 nan 0.000 0.565 82 L N 0.184 121.287 121.223 -0.199 0.000 1.963 82 L HA -0.178 4.162 4.340 0.000 0.000 0.220 82 L C 2.916 179.690 176.870 -0.159 0.000 1.076 82 L CA 2.085 56.789 54.840 -0.226 0.000 0.772 82 L CB -0.538 41.274 42.059 -0.411 0.000 0.892 82 L HN 0.142 nan 8.230 nan 0.000 0.435 83 K N 0.209 120.511 120.400 -0.164 0.000 2.044 83 K HA -0.173 4.147 4.320 0.000 0.000 0.210 83 K C 0.957 177.510 176.600 -0.078 0.000 1.049 83 K CA 1.249 57.469 56.287 -0.112 0.000 0.927 83 K CB -0.142 32.295 32.500 -0.106 0.000 0.713 83 K HN 0.131 nan 8.250 nan 0.000 0.443 84 K N 0.736 121.093 120.400 -0.072 0.000 2.054 84 K HA 0.119 4.439 4.320 0.000 0.000 0.242 84 K C -1.201 175.370 176.600 -0.048 0.000 1.157 84 K CA -0.039 56.217 56.287 -0.051 0.000 1.079 84 K CB 0.250 32.725 32.500 -0.041 0.000 1.331 84 K HN 0.225 nan 8.250 nan 0.000 0.317 85 A N 1.597 124.389 122.820 -0.047 0.000 1.482 85 A HA 0.067 4.387 4.320 0.000 0.000 0.243 85 A C 0.473 178.032 177.584 -0.042 0.000 1.280 85 A CA -0.732 51.279 52.037 -0.043 0.000 1.073 85 A CB -0.498 18.471 19.000 -0.052 0.000 0.937 85 A HN 0.448 nan 8.150 nan 0.000 0.497 86 S N 0.165 115.846 115.700 -0.033 0.000 2.438 86 S HA -0.170 4.300 4.470 0.000 0.000 0.288 86 S C 1.987 176.570 174.600 -0.029 0.000 1.264 86 S CA 1.585 59.767 58.200 -0.029 0.000 2.096 86 S CB -0.468 62.719 63.200 -0.022 0.000 0.979 86 S HN 1.258 nan 8.310 nan 0.000 0.376 87 V N 2.075 121.974 119.914 -0.024 0.000 2.636 87 V HA -0.162 3.958 4.120 0.000 0.000 0.258 87 V C 1.143 177.220 176.094 -0.028 0.000 1.092 87 V CA 1.529 63.815 62.300 -0.023 0.000 1.110 87 V CB -0.977 30.834 31.823 -0.019 0.000 0.685 87 V HN 0.463 nan 8.190 nan 0.000 0.481 88 E N 0.694 120.875 120.200 -0.032 0.000 1.979 88 E HA 0.492 4.842 4.350 0.000 0.000 0.285 88 E C -0.332 176.236 176.600 -0.053 0.000 1.188 88 E CA 0.002 56.379 56.400 -0.038 0.000 1.214 88 E CB 0.256 29.935 29.700 -0.036 0.000 1.210 88 E HN 0.442 nan 8.360 nan 0.000 0.477 89 I N 1.786 122.323 120.570 -0.055 0.000 2.785 89 I HA 0.047 4.217 4.170 0.000 0.000 0.277 89 I C -1.880 174.199 176.117 -0.063 0.000 1.591 89 I CA -0.310 60.946 61.300 -0.074 0.000 1.150 89 I CB 1.135 39.085 38.000 -0.082 0.000 1.550 89 I HN 0.202 nan 8.210 nan 0.000 0.414 90 D N 6.365 126.725 120.400 -0.066 0.000 2.616 90 D HA 0.673 5.313 4.640 0.000 0.000 0.260 90 D C -1.010 175.256 176.300 -0.057 0.000 1.158 90 D CA -0.241 53.727 54.000 -0.053 0.000 1.085 90 D CB 1.403 42.177 40.800 -0.043 0.000 1.222 90 D HN 0.394 nan 8.370 nan 0.000 0.626 91 R N 0.788 121.261 120.500 -0.046 0.000 2.651 91 R HA 0.296 4.636 4.340 0.000 0.000 0.278 91 R C -0.051 176.213 176.300 -0.059 0.000 1.010 91 R CA -0.906 55.175 56.100 -0.032 0.000 0.896 91 R CB 1.153 31.446 30.300 -0.012 0.000 1.211 91 R HN 0.555 nan 8.270 nan 0.000 0.456 92 K N 1.306 121.694 120.400 -0.021 0.000 2.194 92 K HA -0.273 4.047 4.320 0.000 0.000 0.245 92 K C 1.204 177.484 176.600 -0.534 0.000 1.006 92 K CA 0.591 56.804 56.287 -0.123 0.000 0.833 92 K CB 0.317 32.882 32.500 0.108 0.000 0.974 92 K HN 0.817 nan 8.250 nan 0.000 0.533 93 I N -2.008 117.849 120.570 -1.189 0.000 4.270 93 I HA -0.385 3.785 4.170 0.000 0.000 0.084 93 I C 1.380 177.194 176.117 -0.505 0.000 0.554 93 I CA 2.122 62.555 61.300 -1.445 0.000 1.128 93 I CB -0.655 36.590 38.000 -1.259 0.000 1.004 93 I HN 0.630 nan 8.210 nan 0.000 0.177 94 L N -0.271 120.787 121.223 -0.274 0.000 2.307 94 L HA 0.338 4.678 4.340 0.000 0.000 0.211 94 L C 2.069 178.985 176.870 0.076 0.000 1.099 94 L CA 1.570 56.380 54.840 -0.051 0.000 0.816 94 L CB -1.854 40.175 42.059 -0.051 0.000 0.952 94 L HN 0.399 nan 8.230 nan 0.000 0.455 95 A N 0.889 123.743 122.820 0.057 0.000 2.190 95 A HA -0.064 4.256 4.320 0.000 0.000 0.226 95 A C 1.176 178.887 177.584 0.211 0.000 1.402 95 A CA 0.941 53.126 52.037 0.246 0.000 1.288 95 A CB -1.143 18.019 19.000 0.271 0.000 0.833 95 A HN 0.540 nan 8.150 nan 0.000 0.564 96 D N -1.069 119.409 120.400 0.130 0.000 2.479 96 D HA 0.112 4.752 4.640 0.000 0.000 0.216 96 D C 1.340 177.656 176.300 0.027 0.000 1.110 96 D CA -0.084 53.932 54.000 0.026 0.000 0.841 96 D CB -0.154 40.657 40.800 0.018 0.000 1.040 96 D HN 0.374 nan 8.370 nan 0.000 0.505 97 I N 1.004 121.803 120.570 0.382 0.000 2.290 97 I HA -0.315 3.855 4.170 0.000 0.000 0.253 97 I C 2.055 178.283 176.117 0.185 0.000 1.112 97 I CA 1.282 62.889 61.300 0.511 0.000 1.377 97 I CB -0.251 37.993 38.000 0.408 0.000 1.060 97 I HN 0.084 nan 8.210 nan 0.000 0.428 98 A N 0.042 122.837 122.820 -0.042 0.000 2.292 98 A HA -0.059 4.261 4.320 0.000 0.000 0.209 98 A C 1.922 179.280 177.584 -0.377 0.000 1.209 98 A CA 1.665 53.424 52.037 -0.465 0.000 0.746 98 A CB -0.755 17.387 19.000 -1.429 0.000 0.764 98 A HN 0.474 nan 8.150 nan 0.000 0.492 99 V N -6.048 113.609 119.914 -0.428 0.000 3.562 99 V HA 0.274 4.394 4.120 0.000 0.000 0.270 99 V C 1.497 177.353 176.094 -0.398 0.000 1.418 99 V CA 0.551 62.559 62.300 -0.487 0.000 1.033 99 V CB -1.068 30.397 31.823 -0.598 0.000 0.820 99 V HN 0.433 nan 8.190 nan 0.000 0.441 100 F N 0.498 120.432 119.950 -0.027 0.000 2.653 100 F HA 0.581 5.108 4.527 0.000 0.000 0.288 100 F C 0.833 176.633 175.800 -0.001 0.000 1.121 100 F CA -0.034 57.959 58.000 -0.013 0.000 1.384 100 F CB 0.277 39.271 39.000 -0.010 0.000 1.115 100 F HN 0.185 nan 8.300 nan 0.000 0.599 101 D N 0.537 121.106 120.400 0.281 0.000 2.735 101 D HA 0.171 4.811 4.640 0.000 0.000 0.291 101 D C 0.855 177.245 176.300 0.151 0.000 1.205 101 D CA -0.143 53.963 54.000 0.177 0.000 0.777 101 D CB 0.511 41.410 40.800 0.165 0.000 1.234 101 D HN -0.159 nan 8.370 nan 0.000 0.520 102 K N -0.221 120.235 120.400 0.094 0.000 1.977 102 K HA -0.221 4.099 4.320 0.000 0.000 0.231 102 K C 1.950 178.637 176.600 0.146 0.000 1.040 102 K CA 2.189 58.527 56.287 0.086 0.000 1.029 102 K CB -1.205 31.314 32.500 0.033 0.000 0.737 102 K HN 0.270 nan 8.250 nan 0.000 0.446 103 V N 0.889 120.862 119.914 0.100 0.000 2.311 103 V HA -0.350 3.770 4.120 0.000 0.000 0.256 103 V C 2.576 178.732 176.094 0.104 0.000 1.077 103 V CA 2.418 64.772 62.300 0.089 0.000 1.067 103 V CB -1.707 30.151 31.823 0.058 0.000 0.659 103 V HN 0.470 nan 8.190 nan 0.000 0.451 104 A N 0.590 123.478 122.820 0.114 0.000 1.852 104 A HA -0.286 4.034 4.320 0.000 0.000 0.217 104 A C 2.112 179.781 177.584 0.142 0.000 1.215 104 A CA 2.496 54.601 52.037 0.113 0.000 0.641 104 A CB -1.099 17.977 19.000 0.126 0.000 0.838 104 A HN 0.628 nan 8.150 nan 0.000 0.450 105 F N 1.005 120.990 119.950 0.058 0.000 2.063 105 F HA -0.242 4.285 4.527 0.000 0.000 0.298 105 F C 2.598 178.420 175.800 0.038 0.000 1.109 105 F CA 2.605 60.642 58.000 0.062 0.000 1.212 105 F CB -0.639 38.392 39.000 0.051 0.000 0.973 105 F HN 0.244 nan 8.300 nan 0.000 0.480 106 T N 0.314 115.043 114.554 0.292 0.000 2.849 106 T HA -0.186 4.164 4.350 0.000 0.000 0.270 106 T C 2.043 176.768 174.700 0.042 0.000 1.066 106 T CA 1.134 63.334 62.100 0.167 0.000 1.130 106 T CB -0.642 68.303 68.868 0.128 0.000 0.864 106 T HN 0.426 nan 8.240 nan 0.000 0.481 107 A N 0.930 123.770 122.820 0.033 0.000 1.897 107 A HA 0.109 4.429 4.320 0.000 0.000 0.215 107 A C 2.227 179.792 177.584 -0.032 0.000 1.181 107 A CA 0.902 52.942 52.037 0.005 0.000 0.620 107 A CB -0.672 18.337 19.000 0.016 0.000 0.821 107 A HN 0.454 nan 8.150 nan 0.000 0.443 108 L N -0.390 120.785 121.223 -0.080 0.000 2.042 108 L HA -0.196 4.144 4.340 0.000 0.000 0.210 108 L C 2.525 179.353 176.870 -0.070 0.000 1.076 108 L CA 1.232 56.008 54.840 -0.106 0.000 0.749 108 L CB -0.628 41.305 42.059 -0.209 0.000 0.893 108 L HN 0.237 nan 8.230 nan 0.000 0.432 109 V N -0.538 119.279 119.914 -0.161 0.000 2.282 109 V HA -0.304 3.816 4.120 0.000 0.000 0.249 109 V C 2.567 178.655 176.094 -0.009 0.000 1.057 109 V CA 1.739 63.974 62.300 -0.110 0.000 1.032 109 V CB -0.535 31.185 31.823 -0.171 0.000 0.645 109 V HN 0.442 nan 8.190 nan 0.000 0.447 110 E N 0.668 120.859 120.200 -0.016 0.000 2.013 110 E HA -0.269 4.081 4.350 0.000 0.000 0.202 110 E C 2.229 178.835 176.600 0.010 0.000 1.018 110 E CA 1.751 58.151 56.400 0.000 0.000 0.834 110 E CB -0.467 29.233 29.700 -0.001 0.000 0.770 110 E HN 0.615 nan 8.360 nan 0.000 0.459 111 K N 0.516 120.918 120.400 0.002 0.000 2.160 111 K HA -0.155 4.165 4.320 0.000 0.000 0.206 111 K C 2.084 178.689 176.600 0.008 0.000 1.047 111 K CA 1.365 57.652 56.287 -0.001 0.000 0.930 111 K CB -0.174 32.318 32.500 -0.013 0.000 0.720 111 K HN 0.118 nan 8.250 nan 0.000 0.450 112 A N 1.648 124.491 122.820 0.039 0.000 1.872 112 A HA -0.162 4.158 4.320 0.000 0.000 0.214 112 A C 2.073 179.695 177.584 0.063 0.000 1.187 112 A CA 1.484 53.557 52.037 0.061 0.000 0.614 112 A CB -0.338 18.784 19.000 0.204 0.000 0.826 112 A HN 0.214 nan 8.150 nan 0.000 0.442 113 K N -0.211 120.230 120.400 0.069 0.000 2.103 113 K HA -0.084 4.236 4.320 0.000 0.000 0.207 113 K C 1.928 178.544 176.600 0.026 0.000 1.048 113 K CA 1.425 57.741 56.287 0.048 0.000 0.930 113 K CB -0.272 32.245 32.500 0.029 0.000 0.716 113 K HN 0.372 nan 8.250 nan 0.000 0.444 114 A N 0.511 123.341 122.820 0.017 0.000 1.935 114 A HA 0.141 4.461 4.320 0.000 0.000 0.214 114 A C 2.293 179.879 177.584 0.004 0.000 1.178 114 A CA 1.093 53.135 52.037 0.008 0.000 0.640 114 A CB -0.677 18.326 19.000 0.004 0.000 0.825 114 A HN 0.404 nan 8.150 nan 0.000 0.447 115 A N 0.308 123.128 122.820 0.001 0.000 1.958 115 A HA -0.050 4.270 4.320 0.000 0.000 0.221 115 A C 1.126 178.707 177.584 -0.006 0.000 1.178 115 A CA 0.786 52.819 52.037 -0.007 0.000 0.642 115 A CB -1.031 17.959 19.000 -0.016 0.000 0.816 115 A HN 0.500 nan 8.150 nan 0.000 0.453 116 L N 0.640 121.863 121.223 0.001 0.000 2.771 116 L HA 0.036 4.376 4.340 0.000 0.000 0.278 116 L C 1.327 178.198 176.870 0.000 0.000 1.175 116 L CA -0.101 54.741 54.840 0.002 0.000 0.973 116 L CB -1.126 40.941 42.059 0.013 0.000 1.286 116 L HN 0.515 nan 8.230 nan 0.000 0.481 117 A N 0.000 122.818 122.820 -0.003 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486