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 2dbb_1_B DATA FIRST_RESID 4 DATA SEQUENCE MRKLDRVDMQ LVKILSENSR LTYRELADIL NTTRQRIARR IDKLKKLGII DATA SEQUENCE RKFTIIPDID KLGYMYAIVL IKSKVPSDAD KVISEISDIE YVKSVEKGVG DATA SEQUENCE RYNIIVRLLL PKDIKDAENL ISEFLQRIKN AENVEVILIS EVRKFEII 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.293 176.300 -0.012 0.000 1.140 4 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 4 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 5 R N -0.669 119.824 120.500 -0.012 0.000 5.339 5 R HA 0.241 4.580 4.340 -0.002 0.000 0.044 5 R C -0.738 175.555 176.300 -0.011 0.000 0.774 5 R CA -0.398 55.695 56.100 -0.012 0.000 1.626 5 R CB 0.151 30.445 30.300 -0.011 0.000 1.216 5 R HN -0.093 nan 8.270 nan 0.000 0.419 6 K N 1.892 122.286 120.400 -0.010 0.000 2.504 6 K HA 0.101 4.420 4.320 -0.002 0.000 0.278 6 K C -1.232 175.363 176.600 -0.009 0.000 1.025 6 K CA 0.645 56.927 56.287 -0.009 0.000 1.093 6 K CB 0.227 32.722 32.500 -0.008 0.000 0.873 6 K HN 0.239 nan 8.250 nan 0.000 0.483 7 L N 3.316 124.533 121.223 -0.009 0.000 2.513 7 L HA 0.286 4.625 4.340 -0.002 0.000 0.261 7 L C -1.195 175.670 176.870 -0.009 0.000 0.945 7 L CA -0.705 54.130 54.840 -0.010 0.000 0.848 7 L CB 1.889 43.941 42.059 -0.011 0.000 1.334 7 L HN 0.761 nan 8.230 nan 0.000 0.407 8 D N 2.436 122.831 120.400 -0.008 0.000 2.667 8 D HA -0.121 4.518 4.640 -0.002 0.000 0.226 8 D C 1.294 177.590 176.300 -0.007 0.000 1.137 8 D CA 0.967 54.963 54.000 -0.007 0.000 0.855 8 D CB 0.906 41.701 40.800 -0.008 0.000 1.194 8 D HN 0.592 nan 8.370 nan 0.000 0.492 9 R N 2.379 122.876 120.500 -0.006 0.000 2.096 9 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 9 R C 1.722 178.020 176.300 -0.003 0.000 1.127 9 R CA 1.337 57.435 56.100 -0.004 0.000 0.968 9 R CB -0.125 30.172 30.300 -0.004 0.000 0.861 9 R HN 0.491 nan 8.270 nan 0.000 0.440 10 V N 1.233 121.145 119.914 -0.004 0.000 2.548 10 V HA -0.185 3.934 4.120 -0.002 0.000 0.249 10 V C 1.629 177.722 176.094 -0.002 0.000 1.055 10 V CA 1.757 64.056 62.300 -0.002 0.000 1.065 10 V CB -0.357 31.464 31.823 -0.005 0.000 0.681 10 V HN 0.352 nan 8.190 nan 0.000 0.462 11 D N -0.349 120.048 120.400 -0.005 0.000 2.117 11 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 11 D C 2.039 178.337 176.300 -0.003 0.000 0.987 11 D CA 1.394 55.391 54.000 -0.005 0.000 0.829 11 D CB -0.086 40.709 40.800 -0.008 0.000 0.961 11 D HN 0.355 nan 8.370 nan 0.000 0.460 12 M N 1.019 120.616 119.600 -0.005 0.000 2.132 12 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 12 M C 1.977 178.277 176.300 -0.001 0.000 1.065 12 M CA 1.470 56.767 55.300 -0.006 0.000 1.122 12 M CB -0.214 32.382 32.600 -0.007 0.000 1.365 12 M HN -0.094 nan 8.290 nan 0.000 0.411 13 Q N -0.692 119.109 119.800 0.002 0.000 2.084 13 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 13 Q C 2.013 178.021 176.000 0.014 0.000 0.978 13 Q CA 1.521 57.328 55.803 0.007 0.000 0.844 13 Q CB -0.545 28.198 28.738 0.008 0.000 0.898 13 Q HN 0.389 nan 8.270 nan 0.000 0.426 14 L N 0.279 121.512 121.223 0.016 0.000 2.042 14 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 14 L C 2.155 179.043 176.870 0.030 0.000 1.076 14 L CA 1.448 56.305 54.840 0.029 0.000 0.749 14 L CB -0.582 41.492 42.059 0.025 0.000 0.893 14 L HN 0.034 nan 8.230 nan 0.000 0.432 15 V N -0.520 119.401 119.914 0.012 0.000 2.295 15 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 15 V C 2.671 178.766 176.094 0.001 0.000 1.049 15 V CA 1.508 63.807 62.300 -0.002 0.000 1.024 15 V CB -0.597 31.216 31.823 -0.017 0.000 0.648 15 V HN 0.397 nan 8.190 nan 0.000 0.447 16 K N -0.110 120.292 120.400 0.004 0.000 2.032 16 K HA -0.111 4.208 4.320 -0.002 0.000 0.209 16 K C 2.014 178.624 176.600 0.017 0.000 1.048 16 K CA 1.674 57.964 56.287 0.005 0.000 0.927 16 K CB -0.538 31.965 32.500 0.004 0.000 0.712 16 K HN 0.436 nan 8.250 nan 0.000 0.441 17 I N 1.026 121.612 120.570 0.026 0.000 2.202 17 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 17 I C 2.309 178.458 176.117 0.052 0.000 1.091 17 I CA 1.001 62.325 61.300 0.038 0.000 1.368 17 I CB -0.326 37.700 38.000 0.044 0.000 1.058 17 I HN 0.035 nan 8.210 nan 0.000 0.410 18 L N 0.665 121.927 121.223 0.065 0.000 2.265 18 L HA -0.180 4.159 4.340 -0.002 0.000 0.215 18 L C 2.683 179.592 176.870 0.065 0.000 1.117 18 L CA 1.443 56.339 54.840 0.093 0.000 0.782 18 L CB -0.620 41.510 42.059 0.118 0.000 0.914 18 L HN 0.393 nan 8.230 nan 0.000 0.441 19 S N -1.494 114.224 115.700 0.031 0.000 2.453 19 S HA -0.073 4.396 4.470 -0.002 0.000 0.231 19 S C 1.673 176.294 174.600 0.035 0.000 1.005 19 S CA 0.486 58.697 58.200 0.019 0.000 0.949 19 S CB -0.017 63.182 63.200 -0.001 0.000 0.774 19 S HN 0.386 nan 8.310 nan 0.000 0.510 20 E N 1.341 121.565 120.200 0.040 0.000 2.251 20 E HA 0.214 4.563 4.350 -0.002 0.000 0.194 20 E C 0.053 176.683 176.600 0.050 0.000 0.964 20 E CA 0.307 56.732 56.400 0.041 0.000 0.868 20 E CB 0.019 29.739 29.700 0.034 0.000 0.828 20 E HN 0.506 nan 8.360 nan 0.000 0.481 21 N N 0.216 118.952 118.700 0.060 0.000 2.732 21 N HA -0.008 4.731 4.740 -0.002 0.000 0.247 21 N C 0.030 175.597 175.510 0.093 0.000 1.305 21 N CA 0.110 53.200 53.050 0.066 0.000 0.762 21 N CB 0.783 39.300 38.487 0.051 0.000 1.361 21 N HN -0.159 nan 8.380 nan 0.000 0.545 22 S N 1.464 117.238 115.700 0.124 0.000 2.603 22 S HA 0.044 4.513 4.470 -0.002 0.000 0.229 22 S C 1.132 175.823 174.600 0.151 0.000 0.972 22 S CA 0.423 58.750 58.200 0.211 0.000 0.935 22 S CB 0.007 63.390 63.200 0.305 0.000 0.769 22 S HN 0.484 nan 8.310 nan 0.000 0.536 23 R N 0.193 120.737 120.500 0.073 0.000 2.393 23 R HA 0.378 4.717 4.340 -0.002 0.000 0.244 23 R C -0.331 175.963 176.300 -0.009 0.000 0.920 23 R CA -0.230 55.875 56.100 0.007 0.000 1.076 23 R CB -0.009 30.291 30.300 -0.000 0.000 1.119 23 R HN 0.396 nan 8.270 nan 0.000 0.524 24 L N 2.482 123.722 121.223 0.028 0.000 2.513 24 L HA 0.003 4.342 4.340 -0.002 0.000 0.272 24 L C 1.083 177.953 176.870 -0.000 0.000 1.187 24 L CA 0.145 55.000 54.840 0.025 0.000 0.895 24 L CB 0.521 42.615 42.059 0.058 0.000 1.147 24 L HN 0.176 nan 8.230 nan 0.000 0.483 25 T N -0.434 114.101 114.554 -0.032 0.000 2.860 25 T HA 0.038 4.386 4.350 -0.002 0.000 0.299 25 T C 1.182 175.905 174.700 0.039 0.000 1.045 25 T CA -0.339 61.703 62.100 -0.096 0.000 1.071 25 T CB 0.525 69.341 68.868 -0.087 0.000 0.985 25 T HN 0.322 nan 8.240 nan 0.000 0.537 26 Y N 0.474 120.770 120.300 -0.007 0.000 2.256 26 Y HA -0.055 4.494 4.550 -0.002 0.000 0.288 26 Y C 2.830 178.733 175.900 0.004 0.000 1.155 26 Y CA 1.065 59.166 58.100 0.002 0.000 1.203 26 Y CB -0.926 37.533 38.460 -0.002 0.000 0.980 26 Y HN 0.715 nan 8.280 nan 0.000 0.530 27 R N 0.700 121.288 120.500 0.147 0.000 2.073 27 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 27 R C 2.006 178.344 176.300 0.064 0.000 1.134 27 R CA 1.883 58.033 56.100 0.083 0.000 0.952 27 R CB -0.191 30.137 30.300 0.046 0.000 0.850 27 R HN 0.376 nan 8.270 nan 0.000 0.433 28 E N 0.411 120.643 120.200 0.054 0.000 2.077 28 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 28 E C 2.113 178.747 176.600 0.055 0.000 0.989 28 E CA 1.509 57.935 56.400 0.044 0.000 0.800 28 E CB -0.108 29.613 29.700 0.033 0.000 0.746 28 E HN 0.367 nan 8.360 nan 0.000 0.452 29 L N 0.528 121.800 121.223 0.082 0.000 2.046 29 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 29 L C 2.614 179.519 176.870 0.058 0.000 1.077 29 L CA 1.050 55.939 54.840 0.080 0.000 0.747 29 L CB -0.507 41.624 42.059 0.120 0.000 0.896 29 L HN 0.150 nan 8.230 nan 0.000 0.432 30 A N -0.138 122.719 122.820 0.062 0.000 1.933 30 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 30 A C 1.921 179.523 177.584 0.031 0.000 1.175 30 A CA 2.040 54.100 52.037 0.039 0.000 0.628 30 A CB -0.506 18.519 19.000 0.042 0.000 0.814 30 A HN 0.368 nan 8.150 nan 0.000 0.444 31 D N -0.004 120.416 120.400 0.033 0.000 2.097 31 D HA -0.096 4.543 4.640 -0.002 0.000 0.197 31 D C 1.846 178.159 176.300 0.022 0.000 0.984 31 D CA 1.134 55.149 54.000 0.025 0.000 0.826 31 D CB -0.360 40.454 40.800 0.024 0.000 0.973 31 D HN 0.518 nan 8.370 nan 0.000 0.460 32 I N 0.345 120.931 120.570 0.026 0.000 2.286 32 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 32 I C 1.822 177.951 176.117 0.020 0.000 1.115 32 I CA 0.826 62.140 61.300 0.024 0.000 1.392 32 I CB 0.008 38.025 38.000 0.028 0.000 1.065 32 I HN -0.056 nan 8.210 nan 0.000 0.418 33 L N 0.175 121.411 121.223 0.021 0.000 2.628 33 L HA 0.139 4.478 4.340 -0.002 0.000 0.229 33 L C 0.346 177.223 176.870 0.011 0.000 1.137 33 L CA -0.147 54.702 54.840 0.015 0.000 0.909 33 L CB -0.557 41.511 42.059 0.015 0.000 1.137 33 L HN 0.331 nan 8.230 nan 0.000 0.470 34 N N 0.833 119.541 118.700 0.013 0.000 2.688 34 N HA -0.204 4.535 4.740 -0.002 0.000 0.258 34 N C -0.185 175.329 175.510 0.007 0.000 1.016 34 N CA 1.099 54.155 53.050 0.010 0.000 0.747 34 N CB -0.510 37.982 38.487 0.008 0.000 0.895 34 N HN 0.458 nan 8.380 nan 0.000 0.543 35 T N -1.727 112.832 114.554 0.008 0.000 2.647 35 T HA 0.701 5.050 4.350 -0.002 0.000 0.295 35 T C -0.378 174.326 174.700 0.006 0.000 1.126 35 T CA 0.110 62.212 62.100 0.004 0.000 1.040 35 T CB 0.794 69.661 68.868 -0.002 0.000 1.472 35 T HN 0.395 nan 8.240 nan 0.000 0.500 36 T N -0.612 113.943 114.554 0.001 0.000 2.934 36 T HA 0.425 4.774 4.350 -0.002 0.000 0.283 36 T C 1.200 175.902 174.700 0.004 0.000 1.005 36 T CA -0.640 61.463 62.100 0.005 0.000 1.041 36 T CB 1.327 70.195 68.868 0.001 0.000 1.042 36 T HN 0.723 nan 8.240 nan 0.000 0.505 37 R N 0.390 120.903 120.500 0.022 0.000 2.096 37 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 37 R C 2.084 178.381 176.300 -0.005 0.000 1.127 37 R CA 1.575 57.701 56.100 0.044 0.000 0.968 37 R CB -0.370 29.981 30.300 0.085 0.000 0.861 37 R HN 0.730 nan 8.270 nan 0.000 0.440 38 Q N 0.241 120.037 119.800 -0.007 0.000 2.050 38 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 38 Q C 2.170 178.127 176.000 -0.072 0.000 0.980 38 Q CA 1.915 57.700 55.803 -0.031 0.000 0.840 38 Q CB -0.139 28.591 28.738 -0.012 0.000 0.898 38 Q HN 0.333 nan 8.270 nan 0.000 0.424 39 R N -0.246 120.221 120.500 -0.056 0.000 2.096 39 R HA -0.062 4.277 4.340 -0.002 0.000 0.235 39 R C 1.992 178.231 176.300 -0.102 0.000 1.127 39 R CA 0.927 56.989 56.100 -0.063 0.000 0.968 39 R CB -0.287 29.990 30.300 -0.037 0.000 0.861 39 R HN 0.239 nan 8.270 nan 0.000 0.440 40 I N 0.849 121.344 120.570 -0.124 0.000 2.252 40 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 40 I C 2.515 178.393 176.117 -0.399 0.000 1.102 40 I CA 1.162 62.353 61.300 -0.181 0.000 1.385 40 I CB -1.291 36.641 38.000 -0.115 0.000 1.064 40 I HN 0.128 nan 8.210 nan 0.000 0.414 41 A N 0.818 123.317 122.820 -0.535 0.000 1.865 41 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 41 A C 2.482 179.857 177.584 -0.348 0.000 1.191 41 A CA 1.753 53.343 52.037 -0.744 0.000 0.623 41 A CB -0.616 18.136 19.000 -0.413 0.000 0.826 41 A HN 0.269 nan 8.150 nan 0.000 0.444 42 R N -0.720 119.663 120.500 -0.195 0.000 2.081 42 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 42 R C 2.504 178.750 176.300 -0.091 0.000 1.131 42 R CA 1.740 57.776 56.100 -0.107 0.000 0.960 42 R CB -0.279 29.979 30.300 -0.070 0.000 0.856 42 R HN 0.539 nan 8.270 nan 0.000 0.436 43 R N 0.050 120.488 120.500 -0.102 0.000 2.070 43 R HA -0.087 4.252 4.340 -0.002 0.000 0.233 43 R C 2.287 178.557 176.300 -0.049 0.000 1.137 43 R CA 1.620 57.681 56.100 -0.065 0.000 0.945 43 R CB -0.424 29.841 30.300 -0.058 0.000 0.845 43 R HN 0.223 nan 8.270 nan 0.000 0.430 44 I N 0.539 121.062 120.570 -0.079 0.000 2.286 44 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 44 I C 1.798 177.936 176.117 0.035 0.000 1.115 44 I CA 1.439 62.740 61.300 0.002 0.000 1.392 44 I CB -0.302 37.706 38.000 0.014 0.000 1.065 44 I HN 0.201 nan 8.210 nan 0.000 0.418 45 D N 0.692 121.083 120.400 -0.014 0.000 2.117 45 D HA -0.229 4.410 4.640 -0.002 0.000 0.197 45 D C 2.123 178.435 176.300 0.020 0.000 0.987 45 D CA 1.154 55.165 54.000 0.019 0.000 0.829 45 D CB 0.151 40.947 40.800 -0.007 0.000 0.961 45 D HN -0.050 nan 8.370 nan 0.000 0.460 46 K N 0.135 120.535 120.400 0.000 0.000 2.057 46 K HA -0.013 4.306 4.320 -0.002 0.000 0.206 46 K C 1.981 178.586 176.600 0.008 0.000 1.050 46 K CA 0.907 57.195 56.287 0.002 0.000 0.935 46 K CB -0.410 32.084 32.500 -0.009 0.000 0.715 46 K HN 0.190 nan 8.250 nan 0.000 0.439 47 L N 0.446 121.676 121.223 0.011 0.000 2.042 47 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 47 L C 2.261 179.141 176.870 0.016 0.000 1.076 47 L CA 1.563 56.409 54.840 0.010 0.000 0.749 47 L CB -0.403 41.663 42.059 0.012 0.000 0.893 47 L HN 0.184 nan 8.230 nan 0.000 0.432 48 K N 0.039 120.467 120.400 0.046 0.000 2.062 48 K HA -0.181 4.137 4.320 -0.002 0.000 0.205 48 K C 2.159 178.783 176.600 0.040 0.000 1.051 48 K CA 0.948 57.271 56.287 0.060 0.000 0.941 48 K CB -0.090 32.486 32.500 0.128 0.000 0.719 48 K HN 0.180 nan 8.250 nan 0.000 0.440 49 K N 1.409 121.829 120.400 0.033 0.000 2.097 49 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 49 K C 1.751 178.358 176.600 0.013 0.000 1.049 49 K CA 1.004 57.304 56.287 0.023 0.000 0.933 49 K CB 0.032 32.542 32.500 0.018 0.000 0.717 49 K HN 0.076 nan 8.250 nan 0.000 0.442 50 L N -0.051 121.177 121.223 0.007 0.000 2.599 50 L HA 0.085 4.424 4.340 -0.002 0.000 0.230 50 L C 1.129 177.996 176.870 -0.004 0.000 1.141 50 L CA 0.508 55.348 54.840 0.000 0.000 0.877 50 L CB -0.043 42.014 42.059 -0.003 0.000 1.009 50 L HN 0.564 nan 8.230 nan 0.000 0.447 51 G N 0.269 109.067 108.800 -0.003 0.000 2.168 51 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.263 51 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.263 51 G C 0.888 175.773 174.900 -0.025 0.000 0.977 51 G CA 0.620 45.713 45.100 -0.011 0.000 0.659 51 G HN 0.404 nan 8.290 nan 0.000 0.533 52 I N -0.098 120.457 120.570 -0.025 0.000 2.252 52 I HA 0.062 4.231 4.170 -0.002 0.000 0.245 52 I C 1.412 177.492 176.117 -0.062 0.000 1.102 52 I CA 1.150 62.428 61.300 -0.036 0.000 1.385 52 I CB -0.068 37.916 38.000 -0.027 0.000 1.064 52 I HN 0.188 nan 8.210 nan 0.000 0.414 53 I N 1.019 121.542 120.570 -0.078 0.000 2.328 53 I HA 0.165 4.334 4.170 -0.002 0.000 0.287 53 I C 0.973 177.003 176.117 -0.145 0.000 1.012 53 I CA -0.114 61.091 61.300 -0.160 0.000 1.195 53 I CB 1.330 39.193 38.000 -0.228 0.000 1.350 53 I HN 0.046 nan 8.210 nan 0.000 0.464 54 R N 3.806 124.223 120.500 -0.138 0.000 2.173 54 R HA 0.186 4.525 4.340 -0.002 0.000 0.208 54 R C 0.403 176.651 176.300 -0.087 0.000 1.035 54 R CA 0.589 56.638 56.100 -0.084 0.000 1.004 54 R CB 0.395 30.660 30.300 -0.058 0.000 0.917 54 R HN 0.438 nan 8.270 nan 0.000 0.462 55 K N -0.252 120.042 120.400 -0.177 0.000 2.568 55 K HA 0.236 4.555 4.320 -0.002 0.000 0.273 55 K C -1.753 174.683 176.600 -0.273 0.000 0.951 55 K CA -0.597 55.620 56.287 -0.116 0.000 0.854 55 K CB 1.245 33.728 32.500 -0.029 0.000 1.424 55 K HN -0.188 nan 8.250 nan 0.000 0.427 56 F N 1.819 121.784 119.950 0.025 0.000 2.347 56 F HA 0.356 4.882 4.527 -0.002 0.000 0.366 56 F C 0.653 176.468 175.800 0.025 0.000 1.107 56 F CA -0.146 57.870 58.000 0.027 0.000 1.058 56 F CB 1.970 40.986 39.000 0.026 0.000 1.236 56 F HN 0.468 nan 8.300 nan 0.000 0.456 57 T N 4.102 118.738 114.554 0.136 0.000 2.604 57 T HA 0.813 5.162 4.350 -0.002 0.000 0.267 57 T C -0.893 173.863 174.700 0.094 0.000 0.923 57 T CA -0.531 61.630 62.100 0.102 0.000 1.077 57 T CB 1.074 69.982 68.868 0.068 0.000 1.392 57 T HN 0.421 nan 8.240 nan 0.000 0.531 58 I N -0.929 119.686 120.570 0.076 0.000 3.042 58 I HA 0.664 4.833 4.170 -0.002 0.000 0.310 58 I C -1.358 174.802 176.117 0.072 0.000 1.117 58 I CA -1.426 59.916 61.300 0.070 0.000 1.003 58 I CB 2.236 40.268 38.000 0.055 0.000 1.228 58 I HN 0.503 nan 8.210 nan 0.000 0.443 59 I N 4.516 125.131 120.570 0.074 0.000 2.359 59 I HA 0.439 4.608 4.170 -0.002 0.000 0.284 59 I C -2.056 174.080 176.117 0.033 0.000 1.018 59 I CA -1.350 59.997 61.300 0.079 0.000 1.173 59 I CB 1.260 39.340 38.000 0.135 0.000 1.326 59 I HN 0.573 nan 8.210 nan 0.000 0.462 60 P HA 0.306 nan 4.420 nan 0.000 0.288 60 P C -1.319 175.949 177.300 -0.053 0.000 1.297 60 P CA -0.484 62.604 63.100 -0.019 0.000 0.864 60 P CB 1.679 33.370 31.700 -0.016 0.000 1.237 61 D N 0.976 121.351 120.400 -0.042 0.000 2.456 61 D HA 0.093 4.732 4.640 -0.002 0.000 0.219 61 D C 1.421 177.675 176.300 -0.077 0.000 1.126 61 D CA -0.446 53.520 54.000 -0.058 0.000 0.890 61 D CB 0.385 41.166 40.800 -0.032 0.000 1.025 61 D HN 0.379 nan 8.370 nan 0.000 0.511 62 I N 0.868 121.350 120.570 -0.147 0.000 2.454 62 I HA -0.157 4.012 4.170 -0.002 0.000 0.254 62 I C 1.495 177.559 176.117 -0.088 0.000 1.156 62 I CA 1.048 62.263 61.300 -0.142 0.000 1.433 62 I CB -0.042 37.705 38.000 -0.422 0.000 1.082 62 I HN 0.154 nan 8.210 nan 0.000 0.432 63 D N 1.718 122.054 120.400 -0.107 0.000 2.097 63 D HA -0.193 4.446 4.640 -0.002 0.000 0.195 63 D C 2.153 178.404 176.300 -0.082 0.000 0.989 63 D CA 1.575 55.523 54.000 -0.087 0.000 0.827 63 D CB -0.010 40.750 40.800 -0.067 0.000 0.966 63 D HN 0.352 nan 8.370 nan 0.000 0.456 64 K N -0.364 119.996 120.400 -0.066 0.000 2.283 64 K HA -0.022 4.297 4.320 -0.002 0.000 0.202 64 K C 1.758 178.310 176.600 -0.080 0.000 1.048 64 K CA 0.470 56.720 56.287 -0.062 0.000 0.948 64 K CB 0.062 32.537 32.500 -0.042 0.000 0.742 64 K HN 0.304 nan 8.250 nan 0.000 0.458 65 L N -0.340 120.835 121.223 -0.079 0.000 2.558 65 L HA 0.085 4.424 4.340 -0.002 0.000 0.225 65 L C 0.927 177.582 176.870 -0.358 0.000 1.128 65 L CA 0.290 55.061 54.840 -0.115 0.000 0.868 65 L CB 0.082 42.185 42.059 0.073 0.000 1.006 65 L HN 0.419 nan 8.230 nan 0.000 0.454 66 G N -0.961 107.654 108.800 -0.308 0.000 2.132 66 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.228 66 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.228 66 G C -0.318 174.289 174.900 -0.489 0.000 1.000 66 G CA -0.356 44.510 45.100 -0.389 0.000 0.693 66 G HN 0.217 nan 8.290 nan 0.000 0.515 67 Y N -0.639 119.579 120.300 -0.137 0.000 2.659 67 Y HA 0.850 5.399 4.550 -0.001 0.000 0.333 67 Y C 0.563 176.337 175.900 -0.209 0.000 1.064 67 Y CA -0.908 57.089 58.100 -0.171 0.000 1.141 67 Y CB 1.604 39.935 38.460 -0.215 0.000 1.316 67 Y HN 0.454 nan 8.280 nan 0.000 0.509 68 M N -0.268 119.322 119.600 -0.017 0.000 2.470 68 M HA 0.615 5.094 4.480 -0.002 0.000 0.285 68 M C -2.335 173.909 176.300 -0.094 0.000 1.213 68 M CA -0.871 54.372 55.300 -0.094 0.000 0.901 68 M CB 2.309 34.892 32.600 -0.028 0.000 1.718 68 M HN 0.417 nan 8.290 nan 0.000 0.469 69 Y N 1.008 121.295 120.300 -0.022 0.000 2.354 69 Y HA 0.851 5.401 4.550 -0.001 0.000 0.322 69 Y C 0.064 175.945 175.900 -0.032 0.000 1.253 69 Y CA -0.579 57.498 58.100 -0.038 0.000 1.272 69 Y CB 1.986 40.424 38.460 -0.036 0.000 1.255 69 Y HN 0.929 nan 8.280 nan 0.000 0.500 70 A N 3.002 125.917 122.820 0.159 0.000 2.455 70 A HA 0.745 5.064 4.320 -0.002 0.000 0.300 70 A C -1.719 175.861 177.584 -0.006 0.000 1.040 70 A CA -0.621 51.444 52.037 0.047 0.000 0.697 70 A CB 0.988 19.991 19.000 0.006 0.000 1.265 70 A HN 0.496 nan 8.150 nan 0.000 0.407 71 I N 2.537 123.091 120.570 -0.026 0.000 2.404 71 I HA 0.412 4.581 4.170 -0.002 0.000 0.293 71 I C -0.524 175.554 176.117 -0.065 0.000 0.992 71 I CA -0.643 60.620 61.300 -0.061 0.000 1.149 71 I CB 1.470 39.431 38.000 -0.065 0.000 1.315 71 I HN 0.315 nan 8.210 nan 0.000 0.446 72 V N 7.327 127.203 119.914 -0.063 0.000 2.384 72 V HA 0.417 4.536 4.120 -0.002 0.000 0.287 72 V C 0.081 176.135 176.094 -0.068 0.000 1.020 72 V CA -0.601 61.684 62.300 -0.025 0.000 0.850 72 V CB 1.824 33.700 31.823 0.089 0.000 0.987 72 V HN 0.417 nan 8.190 nan 0.000 0.436 73 L N 6.639 127.753 121.223 -0.183 0.000 2.272 73 L HA 0.625 4.964 4.340 -0.002 0.000 0.289 73 L C -0.535 176.235 176.870 -0.167 0.000 1.032 73 L CA -0.185 54.434 54.840 -0.369 0.000 0.810 73 L CB 1.198 42.638 42.059 -1.032 0.000 1.205 73 L HN 0.466 nan 8.230 nan 0.000 0.422 74 I N 3.296 123.895 120.570 0.048 0.000 2.509 74 I HA 0.390 4.559 4.170 -0.002 0.000 0.293 74 I C -0.323 175.949 176.117 0.257 0.000 1.020 74 I CA -0.769 60.626 61.300 0.158 0.000 1.088 74 I CB 2.138 40.202 38.000 0.108 0.000 1.267 74 I HN 0.382 nan 8.210 nan 0.000 0.430 75 K N 4.179 124.719 120.400 0.234 0.000 2.394 75 K HA 0.476 4.795 4.320 -0.002 0.000 0.260 75 K C -0.881 175.765 176.600 0.075 0.000 0.967 75 K CA -0.272 56.099 56.287 0.140 0.000 0.855 75 K CB 1.363 33.911 32.500 0.081 0.000 1.101 75 K HN 0.569 nan 8.250 nan 0.000 0.433 76 S N 3.077 118.808 115.700 0.051 0.000 2.632 76 S HA 0.254 4.723 4.470 -0.002 0.000 0.271 76 S C 0.672 175.282 174.600 0.017 0.000 1.260 76 S CA -0.694 57.525 58.200 0.031 0.000 1.010 76 S CB 1.160 64.376 63.200 0.026 0.000 0.965 76 S HN 0.566 nan 8.310 nan 0.000 0.534 77 K N 0.259 120.666 120.400 0.011 0.000 2.211 77 K HA 0.136 4.455 4.320 -0.002 0.000 0.201 77 K C 0.389 176.991 176.600 0.002 0.000 1.052 77 K CA 0.537 56.827 56.287 0.005 0.000 0.973 77 K CB 0.109 32.611 32.500 0.004 0.000 0.766 77 K HN 0.540 nan 8.250 nan 0.000 0.466 78 V N -3.614 116.302 119.914 0.004 0.000 3.120 78 V HA 0.251 4.370 4.120 -0.002 0.000 0.303 78 V C -2.668 173.429 176.094 0.004 0.000 1.238 78 V CA -1.934 60.367 62.300 0.002 0.000 1.008 78 V CB 2.126 33.949 31.823 0.000 0.000 1.064 78 V HN -0.200 nan 8.190 nan 0.000 0.434 79 P HA -0.151 nan 4.420 nan 0.000 0.215 79 P C 1.976 179.278 177.300 0.003 0.000 1.157 79 P CA 2.523 65.626 63.100 0.004 0.000 0.874 79 P CB 0.139 31.840 31.700 0.002 0.000 0.790 80 S N -0.978 114.722 115.700 0.001 0.000 2.387 80 S HA -0.225 4.244 4.470 -0.002 0.000 0.230 80 S C 1.669 176.269 174.600 -0.001 0.000 1.035 80 S CA 1.912 60.112 58.200 -0.000 0.000 1.014 80 S CB -1.141 62.058 63.200 -0.001 0.000 0.836 80 S HN 0.057 nan 8.310 nan 0.000 0.466 81 D N 1.033 121.433 120.400 0.000 0.000 2.149 81 D HA 0.096 4.735 4.640 -0.002 0.000 0.201 81 D C 2.286 178.587 176.300 0.001 0.000 0.972 81 D CA 1.160 55.160 54.000 -0.001 0.000 0.835 81 D CB -0.725 40.075 40.800 -0.000 0.000 0.966 81 D HN 0.490 nan 8.370 nan 0.000 0.476 82 A N 1.541 124.365 122.820 0.007 0.000 1.851 82 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 82 A C 1.870 179.460 177.584 0.010 0.000 1.195 82 A CA 1.814 53.858 52.037 0.013 0.000 0.622 82 A CB -0.580 18.430 19.000 0.016 0.000 0.831 82 A HN 0.059 nan 8.150 nan 0.000 0.444 83 D N -0.701 119.703 120.400 0.006 0.000 2.149 83 D HA -0.163 4.475 4.640 -0.002 0.000 0.198 83 D C 1.904 178.205 176.300 0.001 0.000 0.990 83 D CA 1.615 55.618 54.000 0.004 0.000 0.839 83 D CB -0.189 40.612 40.800 0.002 0.000 0.948 83 D HN 0.594 nan 8.370 nan 0.000 0.460 84 K N 0.803 121.202 120.400 -0.002 0.000 2.057 84 K HA -0.087 4.231 4.320 -0.002 0.000 0.206 84 K C 2.115 178.708 176.600 -0.011 0.000 1.050 84 K CA 0.581 56.864 56.287 -0.007 0.000 0.935 84 K CB 0.105 32.599 32.500 -0.010 0.000 0.715 84 K HN -0.104 nan 8.250 nan 0.000 0.439 85 V N 1.735 121.643 119.914 -0.010 0.000 2.295 85 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 85 V C 2.257 178.351 176.094 -0.002 0.000 1.049 85 V CA 1.802 64.091 62.300 -0.017 0.000 1.024 85 V CB -0.353 31.464 31.823 -0.010 0.000 0.648 85 V HN 0.326 nan 8.190 nan 0.000 0.447 86 I N 1.090 121.667 120.570 0.011 0.000 2.208 86 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 86 I C 2.629 178.753 176.117 0.012 0.000 1.097 86 I CA 1.942 63.254 61.300 0.020 0.000 1.363 86 I CB -0.476 37.535 38.000 0.018 0.000 1.051 86 I HN 0.498 nan 8.210 nan 0.000 0.413 87 S N -0.300 115.401 115.700 0.003 0.000 2.428 87 S HA -0.113 4.356 4.470 -0.002 0.000 0.230 87 S C 1.903 176.500 174.600 -0.005 0.000 1.014 87 S CA 0.604 58.803 58.200 -0.001 0.000 0.957 87 S CB -0.210 62.988 63.200 -0.004 0.000 0.784 87 S HN 0.360 nan 8.310 nan 0.000 0.499 88 E N 1.725 121.919 120.200 -0.010 0.000 2.106 88 E HA -0.030 4.319 4.350 -0.002 0.000 0.192 88 E C 2.032 178.623 176.600 -0.015 0.000 0.984 88 E CA 1.435 57.823 56.400 -0.021 0.000 0.806 88 E CB -0.167 29.509 29.700 -0.040 0.000 0.750 88 E HN 0.902 nan 8.360 nan 0.000 0.458 89 I N -2.885 117.691 120.570 0.010 0.000 3.645 89 I HA 0.122 4.291 4.170 -0.002 0.000 0.300 89 I C 1.851 177.989 176.117 0.035 0.000 1.260 89 I CA 0.135 61.473 61.300 0.064 0.000 1.365 89 I CB 0.115 38.240 38.000 0.209 0.000 1.077 89 I HN -0.231 nan 8.210 nan 0.000 0.439 90 S N 1.670 117.379 115.700 0.015 0.000 2.440 90 S HA -0.132 4.337 4.470 -0.002 0.000 0.238 90 S C 1.231 175.816 174.600 -0.025 0.000 1.010 90 S CA 1.609 59.807 58.200 -0.004 0.000 0.972 90 S CB -0.362 62.837 63.200 -0.001 0.000 0.774 90 S HN 0.561 nan 8.310 nan 0.000 0.501 91 D N 0.622 121.004 120.400 -0.030 0.000 2.350 91 D HA 0.187 4.826 4.640 -0.002 0.000 0.213 91 D C 0.383 176.640 176.300 -0.072 0.000 1.031 91 D CA 0.082 54.059 54.000 -0.039 0.000 0.861 91 D CB 0.036 40.821 40.800 -0.025 0.000 0.926 91 D HN 0.375 nan 8.370 nan 0.000 0.520 92 I N 1.953 122.454 120.570 -0.116 0.000 2.598 92 I HA -0.076 4.092 4.170 -0.002 0.000 0.284 92 I C 1.925 177.877 176.117 -0.275 0.000 1.140 92 I CA -0.034 61.118 61.300 -0.247 0.000 1.420 92 I CB 1.100 38.857 38.000 -0.406 0.000 1.387 92 I HN -0.170 nan 8.210 nan 0.000 0.553 93 E N 6.258 126.331 120.200 -0.212 0.000 2.110 93 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 93 E C 1.574 178.122 176.600 -0.086 0.000 0.988 93 E CA 1.884 58.222 56.400 -0.103 0.000 0.804 93 E CB 0.021 29.716 29.700 -0.008 0.000 0.745 93 E HN 0.769 nan 8.360 nan 0.000 0.458 94 Y N -0.962 119.323 120.300 -0.026 0.000 2.529 94 Y HA 0.280 4.829 4.550 -0.002 0.000 0.290 94 Y C 0.543 176.389 175.900 -0.090 0.000 1.177 94 Y CA -0.389 57.672 58.100 -0.066 0.000 1.305 94 Y CB -0.386 38.039 38.460 -0.058 0.000 1.047 94 Y HN -0.316 nan 8.280 nan 0.000 0.522 95 V N 3.316 123.088 119.914 -0.238 0.000 2.353 95 V HA 0.130 4.249 4.120 -0.002 0.000 0.264 95 V C 0.649 176.692 176.094 -0.085 0.000 1.049 95 V CA -0.518 61.677 62.300 -0.176 0.000 0.896 95 V CB 1.093 32.798 31.823 -0.197 0.000 1.025 95 V HN 0.240 nan 8.190 nan 0.000 0.475 96 K N 2.600 122.974 120.400 -0.044 0.000 2.186 96 K HA 0.125 4.444 4.320 -0.002 0.000 0.202 96 K C 0.828 177.415 176.600 -0.023 0.000 1.052 96 K CA 0.645 56.922 56.287 -0.017 0.000 0.965 96 K CB 0.252 32.767 32.500 0.025 0.000 0.746 96 K HN 0.756 nan 8.250 nan 0.000 0.457 97 S N -0.856 114.821 115.700 -0.039 0.000 2.550 97 S HA 0.623 5.092 4.470 -0.002 0.000 0.270 97 S C -0.893 173.690 174.600 -0.029 0.000 1.145 97 S CA -0.902 57.278 58.200 -0.033 0.000 0.852 97 S CB 2.221 65.399 63.200 -0.038 0.000 1.119 97 S HN -0.196 nan 8.310 nan 0.000 0.465 98 V N 1.722 121.626 119.914 -0.016 0.000 2.668 98 V HA 0.633 4.752 4.120 -0.002 0.000 0.304 98 V C -0.872 175.221 176.094 -0.001 0.000 1.071 98 V CA -0.435 61.866 62.300 0.001 0.000 0.894 98 V CB 1.624 33.456 31.823 0.016 0.000 1.008 98 V HN 1.023 nan 8.190 nan 0.000 0.425 99 E N 2.795 122.997 120.200 0.004 0.000 2.340 99 E HA 0.573 4.922 4.350 -0.002 0.000 0.273 99 E C -1.367 175.242 176.600 0.015 0.000 0.891 99 E CA -1.034 55.367 56.400 0.002 0.000 0.757 99 E CB 3.125 32.820 29.700 -0.009 0.000 1.231 99 E HN 0.533 nan 8.360 nan 0.000 0.439 100 K N 0.784 121.192 120.400 0.013 0.000 2.182 100 K HA 0.672 4.991 4.320 -0.002 0.000 0.262 100 K C -0.325 176.286 176.600 0.019 0.000 0.957 100 K CA -0.678 55.621 56.287 0.020 0.000 0.842 100 K CB 1.902 34.411 32.500 0.015 0.000 1.099 100 K HN 0.569 nan 8.250 nan 0.000 0.438 101 G N 0.448 109.265 108.800 0.030 0.000 2.733 101 G HA2 0.528 4.487 3.960 -0.002 0.000 0.288 101 G HA3 0.528 4.487 3.960 -0.002 0.000 0.288 101 G C -1.449 173.465 174.900 0.024 0.000 1.373 101 G CA -0.550 44.567 45.100 0.027 0.000 0.895 101 G HN 0.318 nan 8.290 nan 0.000 0.479 102 V N 0.813 120.737 119.914 0.016 0.000 2.357 102 V HA 0.863 4.982 4.120 -0.002 0.000 0.284 102 V C 0.754 176.851 176.094 0.005 0.000 1.018 102 V CA 0.872 63.176 62.300 0.006 0.000 0.841 102 V CB 0.326 32.149 31.823 0.001 0.000 0.991 102 V HN 1.675 nan 8.190 nan 0.000 0.437 103 G N 4.403 113.198 108.800 -0.007 0.000 2.356 103 G HA2 0.071 4.030 3.960 -0.002 0.000 0.266 103 G HA3 0.071 4.030 3.960 -0.002 0.000 0.266 103 G C 0.247 175.100 174.900 -0.077 0.000 1.312 103 G CA -0.112 44.974 45.100 -0.023 0.000 0.922 103 G HN 0.543 nan 8.290 nan 0.000 0.480 104 R N -0.979 119.437 120.500 -0.141 0.000 2.159 104 R HA 0.025 4.364 4.340 -0.002 0.000 0.237 104 R C -0.165 175.768 176.300 -0.612 0.000 1.131 104 R CA 1.323 57.189 56.100 -0.390 0.000 0.982 104 R CB -0.259 29.731 30.300 -0.516 0.000 0.868 104 R HN 0.428 nan 8.270 nan 0.000 0.453 105 Y N -0.059 120.246 120.300 0.007 0.000 2.391 105 Y HA 0.213 4.762 4.550 -0.002 0.000 0.341 105 Y C 0.373 176.278 175.900 0.008 0.000 0.965 105 Y CA -1.288 56.818 58.100 0.010 0.000 1.067 105 Y CB 1.630 40.098 38.460 0.014 0.000 1.199 105 Y HN 0.016 nan 8.280 nan 0.000 0.450 106 N N 1.889 120.673 118.700 0.138 0.000 2.373 106 N HA 0.110 4.849 4.740 -0.002 0.000 0.181 106 N C -0.295 175.264 175.510 0.081 0.000 1.082 106 N CA 0.649 53.748 53.050 0.082 0.000 0.885 106 N CB 1.211 39.725 38.487 0.046 0.000 0.977 106 N HN 0.549 nan 8.380 nan 0.000 0.462 107 I N 1.618 122.252 120.570 0.106 0.000 2.499 107 I HA 0.342 4.511 4.170 -0.002 0.000 0.288 107 I C -1.005 175.153 176.117 0.070 0.000 1.048 107 I CA -0.795 60.551 61.300 0.078 0.000 1.062 107 I CB 2.206 40.251 38.000 0.075 0.000 1.238 107 I HN -0.190 nan 8.210 nan 0.000 0.426 108 I N 7.029 127.623 120.570 0.041 0.000 2.418 108 I HA 0.489 4.658 4.170 -0.002 0.000 0.287 108 I C -0.298 175.819 176.117 0.000 0.000 1.008 108 I CA -0.748 60.556 61.300 0.006 0.000 1.104 108 I CB 1.770 39.767 38.000 -0.005 0.000 1.264 108 I HN 0.142 nan 8.210 nan 0.000 0.438 109 V N 6.657 126.565 119.914 -0.010 0.000 2.656 109 V HA 0.542 4.661 4.120 -0.002 0.000 0.307 109 V C 0.044 176.087 176.094 -0.085 0.000 1.051 109 V CA -0.881 61.402 62.300 -0.028 0.000 0.893 109 V CB 2.898 34.733 31.823 0.021 0.000 0.999 109 V HN 0.713 nan 8.190 nan 0.000 0.426 110 R N 4.043 124.482 120.500 -0.102 0.000 2.445 110 R HA 0.773 5.112 4.340 -0.002 0.000 0.308 110 R C -1.719 174.517 176.300 -0.107 0.000 0.961 110 R CA -0.577 55.451 56.100 -0.121 0.000 0.862 110 R CB 1.228 31.432 30.300 -0.161 0.000 1.144 110 R HN 0.727 nan 8.270 nan 0.000 0.447 111 L N 4.594 125.774 121.223 -0.070 0.000 2.346 111 L HA 0.503 4.842 4.340 -0.002 0.000 0.274 111 L C -0.876 176.068 176.870 0.122 0.000 1.007 111 L CA -1.341 53.489 54.840 -0.017 0.000 0.818 111 L CB 1.865 43.856 42.059 -0.113 0.000 1.284 111 L HN 0.489 nan 8.230 nan 0.000 0.424 112 L N 3.931 125.216 121.223 0.103 0.000 2.265 112 L HA 0.585 4.924 4.340 -0.002 0.000 0.289 112 L C -0.848 175.990 176.870 -0.054 0.000 1.033 112 L CA 0.156 54.999 54.840 0.005 0.000 0.814 112 L CB 0.825 42.790 42.059 -0.156 0.000 1.203 112 L HN 0.421 nan 8.230 nan 0.000 0.423 113 L N 5.549 126.754 121.223 -0.030 0.000 2.303 113 L HA 0.704 5.043 4.340 -0.002 0.000 0.266 113 L C -2.248 174.691 176.870 0.115 0.000 1.011 113 L CA -2.215 52.613 54.840 -0.020 0.000 0.818 113 L CB 1.706 43.736 42.059 -0.049 0.000 1.326 113 L HN 0.413 nan 8.230 nan 0.000 0.435 114 P HA 0.092 nan 4.420 nan 0.000 0.275 114 P C -0.142 177.157 177.300 -0.002 0.000 1.227 114 P CA -0.332 62.807 63.100 0.064 0.000 0.781 114 P CB 0.806 32.507 31.700 0.001 0.000 0.906 115 K N 1.651 122.019 120.400 -0.053 0.000 2.280 115 K HA -0.141 4.177 4.320 -0.002 0.000 0.202 115 K C 0.447 177.017 176.600 -0.049 0.000 1.047 115 K CA 0.782 57.034 56.287 -0.057 0.000 0.942 115 K CB -0.193 32.252 32.500 -0.091 0.000 0.739 115 K HN 0.494 nan 8.250 nan 0.000 0.457 116 D N 0.944 121.312 120.400 -0.053 0.000 2.401 116 D HA -0.073 4.566 4.640 -0.002 0.000 0.254 116 D C 1.323 177.604 176.300 -0.031 0.000 1.192 116 D CA -0.059 53.916 54.000 -0.042 0.000 0.885 116 D CB 0.562 41.335 40.800 -0.044 0.000 1.147 116 D HN -0.033 nan 8.370 nan 0.000 0.478 117 I N 4.082 124.637 120.570 -0.025 0.000 2.194 117 I HA -0.267 3.902 4.170 -0.002 0.000 0.246 117 I C 2.102 178.209 176.117 -0.017 0.000 1.093 117 I CA 1.242 62.531 61.300 -0.018 0.000 1.355 117 I CB -0.738 37.254 38.000 -0.014 0.000 1.046 117 I HN 0.486 nan 8.210 nan 0.000 0.413 118 K N 0.593 120.982 120.400 -0.018 0.000 2.103 118 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 118 K C 1.694 178.282 176.600 -0.019 0.000 1.052 118 K CA 1.033 57.310 56.287 -0.015 0.000 0.945 118 K CB -0.390 32.101 32.500 -0.014 0.000 0.722 118 K HN 0.372 nan 8.250 nan 0.000 0.443 119 D N 0.862 121.247 120.400 -0.026 0.000 2.123 119 D HA -0.072 4.567 4.640 -0.002 0.000 0.200 119 D C 1.838 178.112 176.300 -0.043 0.000 0.976 119 D CA 1.096 55.077 54.000 -0.032 0.000 0.831 119 D CB 0.023 40.803 40.800 -0.034 0.000 0.974 119 D HN 0.095 nan 8.370 nan 0.000 0.469 120 A N 1.800 124.597 122.820 -0.039 0.000 1.883 120 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 120 A C 2.121 179.683 177.584 -0.038 0.000 1.186 120 A CA 2.097 54.108 52.037 -0.045 0.000 0.624 120 A CB -0.708 18.274 19.000 -0.029 0.000 0.822 120 A HN 0.438 nan 8.150 nan 0.000 0.444 121 E N -0.042 120.146 120.200 -0.020 0.000 2.110 121 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 121 E C 1.690 178.287 176.600 -0.004 0.000 0.988 121 E CA 1.334 57.730 56.400 -0.006 0.000 0.804 121 E CB -0.613 29.086 29.700 -0.001 0.000 0.745 121 E HN 0.758 nan 8.360 nan 0.000 0.458 122 N N 0.352 119.044 118.700 -0.013 0.000 2.120 122 N HA -0.132 4.607 4.740 -0.002 0.000 0.188 122 N C 1.836 177.338 175.510 -0.014 0.000 1.024 122 N CA 0.898 53.943 53.050 -0.009 0.000 0.852 122 N CB -0.109 38.370 38.487 -0.013 0.000 1.003 122 N HN 0.093 nan 8.380 nan 0.000 0.424 123 L N 1.591 122.780 121.223 -0.057 0.000 2.093 123 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 123 L C 1.818 178.662 176.870 -0.044 0.000 1.085 123 L CA 1.255 56.020 54.840 -0.124 0.000 0.755 123 L CB -0.356 41.537 42.059 -0.276 0.000 0.904 123 L HN 0.190 nan 8.230 nan 0.000 0.435 124 I N -1.392 119.177 120.570 -0.002 0.000 2.252 124 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 124 I C 2.324 178.531 176.117 0.151 0.000 1.102 124 I CA 1.251 62.607 61.300 0.093 0.000 1.385 124 I CB -0.351 37.684 38.000 0.059 0.000 1.064 124 I HN 0.193 nan 8.210 nan 0.000 0.414 125 S N 0.274 116.024 115.700 0.084 0.000 2.368 125 S HA -0.185 4.284 4.470 -0.002 0.000 0.225 125 S C 1.849 176.499 174.600 0.082 0.000 1.030 125 S CA 1.228 59.471 58.200 0.071 0.000 0.999 125 S CB -0.272 62.953 63.200 0.040 0.000 0.844 125 S HN 0.452 nan 8.310 nan 0.000 0.459 126 E N 0.192 120.449 120.200 0.096 0.000 2.051 126 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 126 E C 1.851 178.552 176.600 0.168 0.000 0.991 126 E CA 1.068 57.536 56.400 0.114 0.000 0.799 126 E CB -0.264 29.510 29.700 0.123 0.000 0.748 126 E HN 0.547 nan 8.360 nan 0.000 0.449 127 F N 1.787 121.815 119.950 0.131 0.000 2.102 127 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 127 F C 2.046 177.903 175.800 0.095 0.000 1.105 127 F CA 1.251 59.357 58.000 0.177 0.000 1.239 127 F CB -0.251 38.898 39.000 0.248 0.000 0.991 127 F HN -0.103 nan 8.300 nan 0.000 0.474 128 L N 0.001 121.220 121.223 -0.007 0.000 2.131 128 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 128 L C 2.436 179.219 176.870 -0.146 0.000 1.092 128 L CA 1.306 56.080 54.840 -0.111 0.000 0.759 128 L CB -0.891 41.195 42.059 0.044 0.000 0.903 128 L HN 0.267 nan 8.230 nan 0.000 0.435 129 Q N -0.036 119.713 119.800 -0.085 0.000 2.226 129 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 129 Q C 2.091 178.024 176.000 -0.112 0.000 0.975 129 Q CA 1.203 56.965 55.803 -0.067 0.000 0.866 129 Q CB -0.080 28.643 28.738 -0.025 0.000 0.915 129 Q HN 0.487 nan 8.270 nan 0.000 0.440 130 R N 0.044 120.427 120.500 -0.195 0.000 2.307 130 R HA 0.107 4.446 4.340 -0.002 0.000 0.199 130 R C 0.214 176.368 176.300 -0.243 0.000 1.000 130 R CA 0.280 56.251 56.100 -0.216 0.000 1.023 130 R CB 0.238 30.379 30.300 -0.265 0.000 0.908 130 R HN 0.162 nan 8.270 nan 0.000 0.473 131 I N 1.992 122.406 120.570 -0.261 0.000 2.307 131 I HA 0.162 4.331 4.170 -0.002 0.000 0.287 131 I C -0.561 175.497 176.117 -0.097 0.000 1.054 131 I CA -0.512 60.675 61.300 -0.188 0.000 1.218 131 I CB 1.049 38.931 38.000 -0.198 0.000 1.398 131 I HN -0.178 nan 8.210 nan 0.000 0.475 132 K N 3.984 124.343 120.400 -0.069 0.000 2.221 132 K HA 0.494 4.813 4.320 -0.002 0.000 0.243 132 K C 0.041 176.626 176.600 -0.025 0.000 0.968 132 K CA -0.839 55.424 56.287 -0.041 0.000 0.846 132 K CB 0.838 33.316 32.500 -0.036 0.000 1.141 132 K HN 0.492 nan 8.250 nan 0.000 0.434 133 N N -0.693 117.998 118.700 -0.014 0.000 2.754 133 N HA -0.228 4.511 4.740 -0.002 0.000 0.248 133 N C -1.248 174.263 175.510 0.002 0.000 1.093 133 N CA 0.292 53.338 53.050 -0.006 0.000 0.699 133 N CB -0.879 37.604 38.487 -0.007 0.000 1.016 133 N HN 0.599 nan 8.380 nan 0.000 0.552 134 A N 0.125 122.948 122.820 0.006 0.000 2.317 134 A HA 0.477 4.796 4.320 -0.002 0.000 0.327 134 A C 1.005 178.605 177.584 0.026 0.000 1.178 134 A CA -0.445 51.604 52.037 0.021 0.000 0.817 134 A CB 1.409 20.425 19.000 0.026 0.000 1.189 134 A HN 0.285 nan 8.150 nan 0.000 0.489 135 E N 2.285 122.505 120.200 0.032 0.000 2.112 135 E HA -0.009 4.340 4.350 -0.002 0.000 0.190 135 E C 0.014 176.642 176.600 0.046 0.000 0.979 135 E CA 1.310 57.727 56.400 0.029 0.000 0.814 135 E CB 0.159 29.870 29.700 0.019 0.000 0.762 135 E HN 0.659 nan 8.360 nan 0.000 0.460 136 N N -0.528 118.217 118.700 0.076 0.000 2.324 136 N HA 0.300 5.039 4.740 -0.002 0.000 0.285 136 N C -1.860 173.738 175.510 0.147 0.000 1.076 136 N CA -0.488 52.631 53.050 0.116 0.000 0.864 136 N CB 2.546 41.122 38.487 0.149 0.000 1.632 136 N HN -0.150 nan 8.380 nan 0.000 0.478 137 V N 1.870 121.852 119.914 0.113 0.000 2.525 137 V HA 0.353 4.471 4.120 -0.002 0.000 0.299 137 V C -0.698 175.428 176.094 0.054 0.000 1.034 137 V CA -0.652 61.697 62.300 0.083 0.000 0.863 137 V CB 2.151 34.014 31.823 0.066 0.000 0.999 137 V HN 0.484 nan 8.190 nan 0.000 0.423 138 E N 3.445 123.635 120.200 -0.017 0.000 2.176 138 E HA 0.533 4.882 4.350 -0.002 0.000 0.267 138 E C -1.150 175.414 176.600 -0.060 0.000 0.893 138 E CA -0.505 55.865 56.400 -0.050 0.000 0.761 138 E CB 2.672 32.287 29.700 -0.142 0.000 1.133 138 E HN 0.381 nan 8.360 nan 0.000 0.409 139 V N 4.594 124.500 119.914 -0.014 0.000 2.370 139 V HA 0.336 4.455 4.120 -0.002 0.000 0.283 139 V C -0.028 176.058 176.094 -0.014 0.000 1.023 139 V CA -0.705 61.593 62.300 -0.004 0.000 0.857 139 V CB 1.243 33.084 31.823 0.030 0.000 0.985 139 V HN 0.490 nan 8.190 nan 0.000 0.443 140 I N 6.131 126.686 120.570 -0.025 0.000 2.355 140 I HA 0.395 4.564 4.170 -0.002 0.000 0.288 140 I C -0.053 176.067 176.117 0.005 0.000 0.999 140 I CA -0.485 60.807 61.300 -0.014 0.000 1.163 140 I CB 1.514 39.498 38.000 -0.026 0.000 1.316 140 I HN 0.401 nan 8.210 nan 0.000 0.454 141 L N 6.015 127.247 121.223 0.014 0.000 2.331 141 L HA 0.354 4.693 4.340 -0.002 0.000 0.278 141 L C 0.080 176.972 176.870 0.036 0.000 1.106 141 L CA -0.536 54.319 54.840 0.024 0.000 0.824 141 L CB 0.872 42.941 42.059 0.017 0.000 1.142 141 L HN 0.308 nan 8.230 nan 0.000 0.443 142 I N 2.914 123.521 120.570 0.062 0.000 2.291 142 I HA 0.032 4.201 4.170 -0.002 0.000 0.292 142 I C 1.385 177.537 176.117 0.059 0.000 1.064 142 I CA 0.267 61.615 61.300 0.079 0.000 1.269 142 I CB 1.069 39.160 38.000 0.153 0.000 1.418 142 I HN 0.723 nan 8.210 nan 0.000 0.485 143 S N 4.807 120.532 115.700 0.042 0.000 2.446 143 S HA 0.148 4.617 4.470 -0.002 0.000 0.225 143 S C 0.478 175.095 174.600 0.028 0.000 1.016 143 S CA 0.089 58.305 58.200 0.026 0.000 0.943 143 S CB 0.176 63.388 63.200 0.020 0.000 0.786 143 S HN 0.695 nan 8.310 nan 0.000 0.508 144 E N 0.151 120.378 120.200 0.045 0.000 2.321 144 E HA 0.498 4.847 4.350 -0.002 0.000 0.281 144 E C -2.005 174.641 176.600 0.077 0.000 0.910 144 E CA -0.663 55.765 56.400 0.047 0.000 0.770 144 E CB 2.654 32.376 29.700 0.037 0.000 1.225 144 E HN -0.008 nan 8.360 nan 0.000 0.417 145 V N 4.263 124.227 119.914 0.084 0.000 2.328 145 V HA 0.215 4.334 4.120 -0.002 0.000 0.278 145 V C 0.841 176.999 176.094 0.107 0.000 1.021 145 V CA -0.484 61.894 62.300 0.131 0.000 0.838 145 V CB 0.938 32.846 31.823 0.142 0.000 0.999 145 V HN 0.627 nan 8.190 nan 0.000 0.447 146 R N 2.683 123.247 120.500 0.107 0.000 2.128 146 R HA 0.258 4.597 4.340 -0.002 0.000 0.211 146 R C 0.646 177.003 176.300 0.095 0.000 1.067 146 R CA 0.456 56.605 56.100 0.081 0.000 1.010 146 R CB 0.302 30.638 30.300 0.060 0.000 0.922 146 R HN 0.534 nan 8.270 nan 0.000 0.457 147 K N -0.458 120.017 120.400 0.125 0.000 2.498 147 K HA 0.336 4.655 4.320 -0.002 0.000 0.254 147 K C -1.932 174.794 176.600 0.210 0.000 0.933 147 K CA -0.508 55.854 56.287 0.124 0.000 0.806 147 K CB 1.609 34.145 32.500 0.059 0.000 1.301 147 K HN -0.118 nan 8.250 nan 0.000 0.432 148 F N 3.050 123.015 119.950 0.025 0.000 2.991 148 F HA 0.317 4.843 4.527 -0.002 0.000 0.355 148 F C -1.326 174.484 175.800 0.017 0.000 1.262 148 F CA -0.159 57.856 58.000 0.024 0.000 1.127 148 F CB 1.349 40.383 39.000 0.056 0.000 1.447 148 F HN 0.551 nan 8.300 nan 0.000 0.584 149 E N 5.102 125.177 120.200 -0.208 0.000 2.416 149 E HA 0.420 4.769 4.350 -0.002 0.000 0.273 149 E C -0.234 176.228 176.600 -0.230 0.000 0.935 149 E CA -0.944 55.393 56.400 -0.104 0.000 0.784 149 E CB 2.350 32.015 29.700 -0.058 0.000 1.301 149 E HN 0.311 nan 8.360 nan 0.000 0.454 150 I N 0.150 120.650 120.570 -0.116 0.000 2.729 150 I HA 0.235 4.404 4.170 -0.002 0.000 0.256 150 I C 1.032 177.087 176.117 -0.104 0.000 1.115 150 I CA 0.996 62.222 61.300 -0.123 0.000 1.446 150 I CB -0.169 37.796 38.000 -0.059 0.000 1.176 150 I HN 0.481 nan 8.210 nan 0.000 0.446 151 I N 0.000 120.528 120.570 -0.070 0.000 2.984 151 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 151 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 151 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494