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 2pzh_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMRCRVYYED TDSEGVVYHA NYLKYCERAR SEFFFKQNVL PENEEGVFVI DATA SEQUENCE RSIKADFFTP ASLGQVLEIR TQIKELRKVF VVLFQEIYCI QNASLEPMKP DATA SEQUENCE FKVFASEIKF GFVNRSTYSP IAIPKLFKEL LNA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.327 175.328 -0.001 0.000 0.993 0 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 0 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 1 M N 1.680 121.302 119.600 0.037 0.000 2.433 1 M HA 0.449 4.974 4.480 0.075 0.000 0.290 1 M C -1.543 174.746 176.300 -0.019 0.000 1.173 1 M CA -0.484 54.802 55.300 -0.023 0.000 0.905 1 M CB 2.751 35.330 32.600 -0.034 0.000 1.692 1 M HN 0.094 nan 8.290 nan 0.000 0.462 2 R N 1.964 122.443 120.500 -0.034 0.000 2.589 2 R HA 0.775 5.160 4.340 0.075 0.000 0.293 2 R C -1.538 174.716 176.300 -0.077 0.000 0.963 2 R CA -0.572 55.493 56.100 -0.059 0.000 0.905 2 R CB 2.022 32.291 30.300 -0.051 0.000 1.144 2 R HN 0.714 nan 8.270 nan 0.000 0.459 3 C N 1.384 120.596 119.300 -0.147 0.000 2.888 3 C HA 0.484 4.990 4.460 0.075 0.000 0.308 3 C C -0.580 174.254 174.990 -0.260 0.000 1.213 3 C CA -0.895 58.009 59.018 -0.190 0.000 1.461 3 C CB 1.989 29.515 27.740 -0.355 0.000 1.934 3 C HN 0.803 nan 8.230 nan 0.000 0.474 4 R N 1.268 121.611 120.500 -0.263 0.000 2.428 4 R HA 0.688 5.074 4.340 0.075 0.000 0.294 4 R C -1.123 174.830 176.300 -0.578 0.000 1.000 4 R CA -0.228 55.600 56.100 -0.453 0.000 0.960 4 R CB 0.742 30.665 30.300 -0.628 0.000 1.076 4 R HN 0.553 nan 8.270 nan 0.000 0.475 5 V N 6.303 125.940 119.914 -0.461 0.000 2.427 5 V HA 0.221 4.386 4.120 0.075 0.000 0.268 5 V C -0.469 175.376 176.094 -0.415 0.000 1.046 5 V CA 0.010 62.148 62.300 -0.270 0.000 0.970 5 V CB -0.089 31.668 31.823 -0.110 0.000 1.001 5 V HN 0.625 nan 8.190 nan 0.000 0.476 6 Y N 2.923 123.229 120.300 0.009 0.000 2.596 6 Y HA 0.383 4.978 4.550 0.076 0.000 0.326 6 Y C 1.044 176.922 175.900 -0.037 0.000 1.167 6 Y CA -0.993 57.084 58.100 -0.038 0.000 1.246 6 Y CB 0.579 39.060 38.460 0.035 0.000 1.347 6 Y HN 0.483 nan 8.280 nan 0.000 0.515 7 Y N 0.392 120.826 120.300 0.223 0.000 2.151 7 Y HA -0.295 4.302 4.550 0.079 0.000 0.284 7 Y C 2.319 178.270 175.900 0.085 0.000 1.166 7 Y CA 1.879 60.049 58.100 0.116 0.000 1.163 7 Y CB -0.046 38.465 38.460 0.084 0.000 0.974 7 Y HN 0.694 nan 8.280 nan 0.000 0.511 8 E N -0.238 120.112 120.200 0.251 0.000 2.267 8 E HA -0.229 4.166 4.350 0.075 0.000 0.197 8 E C 0.836 177.484 176.600 0.081 0.000 0.998 8 E CA 1.623 58.101 56.400 0.130 0.000 0.830 8 E CB -0.267 29.493 29.700 0.101 0.000 0.751 8 E HN 0.475 nan 8.360 nan 0.000 0.491 9 D N 1.296 121.762 120.400 0.109 0.000 2.333 9 D HA -0.021 4.664 4.640 0.075 0.000 0.208 9 D C 0.843 177.169 176.300 0.042 0.000 0.984 9 D CA 1.188 55.219 54.000 0.052 0.000 0.873 9 D CB 0.242 41.110 40.800 0.113 0.000 0.935 9 D HN 0.333 nan 8.370 nan 0.000 0.521 10 T N -0.313 114.288 114.554 0.078 0.000 2.918 10 T HA 0.437 4.832 4.350 0.075 0.000 0.283 10 T C -0.090 174.669 174.700 0.099 0.000 1.001 10 T CA -0.884 61.269 62.100 0.089 0.000 1.041 10 T CB 2.178 71.106 68.868 0.100 0.000 1.028 10 T HN -0.095 nan 8.240 nan 0.000 0.511 11 D N -0.571 119.900 120.400 0.119 0.000 2.650 11 D HA 0.338 5.023 4.640 0.075 0.000 0.255 11 D C 1.453 177.810 176.300 0.095 0.000 1.135 11 D CA -0.393 53.676 54.000 0.114 0.000 1.099 11 D CB 0.394 41.311 40.800 0.195 0.000 1.273 11 D HN 0.500 nan 8.370 nan 0.000 0.628 12 S N -1.367 114.381 115.700 0.079 0.000 2.442 12 S HA -0.179 4.336 4.470 0.075 0.000 0.236 12 S C 1.343 175.981 174.600 0.064 0.000 1.007 12 S CA 0.933 59.170 58.200 0.063 0.000 0.965 12 S CB -0.412 62.816 63.200 0.047 0.000 0.773 12 S HN 0.451 nan 8.310 nan 0.000 0.504 13 E N 1.299 121.542 120.200 0.072 0.000 2.502 13 E HA 0.265 4.660 4.350 0.075 0.000 0.194 13 E C 1.342 177.983 176.600 0.069 0.000 1.062 13 E CA 0.470 56.908 56.400 0.063 0.000 0.867 13 E CB -0.515 29.221 29.700 0.060 0.000 0.888 13 E HN 0.686 nan 8.360 nan 0.000 0.510 14 G N -0.245 108.603 108.800 0.080 0.000 2.136 14 G HA2 -0.250 3.755 3.960 0.075 0.000 0.242 14 G HA3 -0.250 3.755 3.960 0.075 0.000 0.242 14 G C 0.311 175.262 174.900 0.085 0.000 0.989 14 G CA 0.484 45.633 45.100 0.082 0.000 0.682 14 G HN 0.511 nan 8.290 nan 0.000 0.522 15 V N -3.452 116.520 119.914 0.097 0.000 3.155 15 V HA 0.880 5.045 4.120 0.075 0.000 0.313 15 V C 0.863 177.019 176.094 0.102 0.000 1.162 15 V CA -1.180 61.189 62.300 0.115 0.000 1.048 15 V CB 1.824 33.730 31.823 0.138 0.000 1.092 15 V HN 0.594 nan 8.190 nan 0.000 0.447 16 V N 1.870 121.839 119.914 0.091 0.000 2.529 16 V HA 0.055 4.220 4.120 0.075 0.000 0.292 16 V C 0.109 176.166 176.094 -0.062 0.000 1.028 16 V CA 0.185 62.457 62.300 -0.047 0.000 1.074 16 V CB -0.206 31.456 31.823 -0.270 0.000 0.958 16 V HN 0.852 nan 8.190 nan 0.000 0.481 17 Y N 5.775 125.988 120.300 -0.144 0.000 2.810 17 Y HA -0.053 4.540 4.550 0.073 0.000 0.332 17 Y C 1.747 177.533 175.900 -0.190 0.000 1.243 17 Y CA 0.392 58.430 58.100 -0.103 0.000 1.537 17 Y CB 0.228 38.623 38.460 -0.108 0.000 1.265 17 Y HN 0.887 nan 8.280 nan 0.000 0.572 18 H N 3.746 122.396 119.070 -0.700 0.000 2.353 18 H HA -0.178 4.423 4.556 0.075 0.000 0.298 18 H C 1.799 177.045 175.328 -0.136 0.000 1.103 18 H CA 1.595 57.453 56.048 -0.318 0.000 1.293 18 H CB -0.296 29.161 29.762 -0.509 0.000 1.372 18 H HN 0.629 nan 8.280 nan 0.000 0.501 19 A N 0.741 122.960 122.820 -1.001 0.000 2.067 19 A HA -0.178 4.187 4.320 0.075 0.000 0.219 19 A C 1.991 179.408 177.584 -0.279 0.000 1.158 19 A CA 1.371 53.114 52.037 -0.491 0.000 0.661 19 A CB -0.753 18.039 19.000 -0.347 0.000 0.801 19 A HN 0.727 nan 8.150 nan 0.000 0.452 20 N N -1.536 116.955 118.700 -0.348 0.000 2.381 20 N HA -0.139 4.646 4.740 0.075 0.000 0.182 20 N C 1.153 176.195 175.510 -0.781 0.000 1.025 20 N CA 1.096 53.828 53.050 -0.530 0.000 0.888 20 N CB -0.276 37.883 38.487 -0.547 0.000 0.965 20 N HN 0.574 nan 8.380 nan 0.000 0.438 21 Y N 0.828 120.816 120.300 -0.521 0.000 2.274 21 Y HA -0.096 4.490 4.550 0.059 0.000 0.290 21 Y C 1.870 177.383 175.900 -0.645 0.000 1.145 21 Y CA 0.572 58.255 58.100 -0.695 0.000 1.203 21 Y CB -0.423 37.294 38.460 -1.237 0.000 0.984 21 Y HN 0.034 nan 8.280 nan 0.000 0.533 22 L N 0.047 121.085 121.223 -0.309 0.000 2.083 22 L HA -0.192 4.194 4.340 0.075 0.000 0.209 22 L C 2.177 179.005 176.870 -0.071 0.000 1.083 22 L CA 1.643 56.421 54.840 -0.104 0.000 0.752 22 L CB -0.655 41.400 42.059 -0.007 0.000 0.899 22 L HN 0.085 nan 8.230 nan 0.000 0.433 23 K N -1.462 118.838 120.400 -0.166 0.000 2.026 23 K HA -0.181 4.184 4.320 0.075 0.000 0.208 23 K C 2.204 178.798 176.600 -0.010 0.000 1.048 23 K CA 1.455 57.673 56.287 -0.116 0.000 0.929 23 K CB -0.402 31.979 32.500 -0.200 0.000 0.713 23 K HN 0.149 nan 8.250 nan 0.000 0.439 24 Y N 0.980 121.271 120.300 -0.015 0.000 2.165 24 Y HA -0.281 4.316 4.550 0.079 0.000 0.286 24 Y C 2.654 178.568 175.900 0.022 0.000 1.155 24 Y CA 0.231 58.336 58.100 0.009 0.000 1.164 24 Y CB -1.223 37.244 38.460 0.013 0.000 0.978 24 Y HN 0.126 nan 8.280 nan 0.000 0.513 25 C N -0.507 118.896 119.300 0.171 0.000 2.446 25 C HA -0.139 4.366 4.460 0.075 0.000 0.277 25 C C 2.778 177.837 174.990 0.115 0.000 1.275 25 C CA 1.013 60.114 59.018 0.139 0.000 1.727 25 C CB -0.702 27.133 27.740 0.157 0.000 2.010 25 C HN 0.497 nan 8.230 nan 0.000 0.486 26 E N 1.300 121.563 120.200 0.105 0.000 2.077 26 E HA -0.179 4.217 4.350 0.075 0.000 0.193 26 E C 2.311 178.949 176.600 0.063 0.000 0.989 26 E CA 1.335 57.788 56.400 0.089 0.000 0.800 26 E CB -0.273 29.479 29.700 0.086 0.000 0.746 26 E HN 0.588 nan 8.360 nan 0.000 0.452 27 R N 0.071 120.628 120.500 0.095 0.000 2.091 27 R HA -0.119 4.266 4.340 0.075 0.000 0.238 27 R C 2.473 178.807 176.300 0.056 0.000 1.136 27 R CA 1.448 57.607 56.100 0.099 0.000 0.959 27 R CB -0.436 29.954 30.300 0.150 0.000 0.856 27 R HN 0.148 nan 8.270 nan 0.000 0.437 28 A N 1.360 124.218 122.820 0.063 0.000 1.902 28 A HA -0.168 4.197 4.320 0.075 0.000 0.217 28 A C 2.102 179.689 177.584 0.006 0.000 1.181 28 A CA 1.199 53.258 52.037 0.037 0.000 0.623 28 A CB -0.342 18.699 19.000 0.068 0.000 0.818 28 A HN 0.228 nan 8.150 nan 0.000 0.443 29 R N -0.424 120.069 120.500 -0.012 0.000 2.070 29 R HA -0.083 4.302 4.340 0.075 0.000 0.233 29 R C 2.527 178.808 176.300 -0.031 0.000 1.137 29 R CA 1.712 57.771 56.100 -0.068 0.000 0.945 29 R CB -0.570 29.649 30.300 -0.134 0.000 0.845 29 R HN 0.470 nan 8.270 nan 0.000 0.430 30 S N 0.685 116.312 115.700 -0.121 0.000 2.383 30 S HA -0.140 4.375 4.470 0.075 0.000 0.227 30 S C 1.792 176.037 174.600 -0.592 0.000 1.026 30 S CA 1.179 59.147 58.200 -0.388 0.000 0.981 30 S CB -0.117 62.770 63.200 -0.523 0.000 0.818 30 S HN 0.261 nan 8.310 nan 0.000 0.472 31 E N 1.088 121.143 120.200 -0.242 0.000 2.153 31 E HA -0.125 4.270 4.350 0.075 0.000 0.194 31 E C 1.558 178.130 176.600 -0.048 0.000 0.988 31 E CA 0.809 57.187 56.400 -0.037 0.000 0.811 31 E CB -0.438 29.298 29.700 0.060 0.000 0.746 31 E HN 0.505 nan 8.360 nan 0.000 0.466 32 F N -0.293 119.510 119.950 -0.245 0.000 2.120 32 F HA -0.205 4.364 4.527 0.069 0.000 0.300 32 F C 1.504 177.084 175.800 -0.366 0.000 1.095 32 F CA 1.576 59.373 58.000 -0.339 0.000 1.249 32 F CB -0.357 38.375 39.000 -0.448 0.000 0.995 32 F HN 0.056 nan 8.300 nan 0.000 0.480 33 F N -0.771 119.061 119.950 -0.195 0.000 2.149 33 F HA -0.074 4.500 4.527 0.078 0.000 0.294 33 F C 2.167 177.952 175.800 -0.025 0.000 1.095 33 F CA 1.011 58.900 58.000 -0.185 0.000 1.276 33 F CB -1.242 37.684 39.000 -0.124 0.000 1.023 33 F HN -0.112 nan 8.300 nan 0.000 0.480 34 F N 1.425 121.461 119.950 0.143 0.000 2.126 34 F HA -0.221 4.354 4.527 0.080 0.000 0.299 34 F C 2.386 178.190 175.800 0.006 0.000 1.096 34 F CA 1.483 59.530 58.000 0.078 0.000 1.255 34 F CB -1.505 37.534 39.000 0.066 0.000 0.997 34 F HN 0.065 nan 8.300 nan 0.000 0.479 35 K N 0.233 120.718 120.400 0.141 0.000 2.362 35 K HA -0.143 4.222 4.320 0.075 0.000 0.200 35 K C 1.149 177.729 176.600 -0.032 0.000 1.046 35 K CA 1.313 57.616 56.287 0.028 0.000 0.952 35 K CB -0.524 31.957 32.500 -0.031 0.000 0.753 35 K HN 0.327 nan 8.250 nan 0.000 0.466 36 Q N 0.855 120.611 119.800 -0.074 0.000 2.222 36 Q HA 0.137 4.522 4.340 0.075 0.000 0.206 36 Q C -0.838 175.178 176.000 0.028 0.000 0.877 36 Q CA -0.161 55.594 55.803 -0.080 0.000 0.958 36 Q CB 0.028 28.632 28.738 -0.223 0.000 1.075 36 Q HN 0.459 nan 8.270 nan 0.000 0.483 37 N N -0.618 118.131 118.700 0.081 0.000 2.747 37 N HA -0.164 4.621 4.740 0.075 0.000 0.249 37 N C -0.898 174.701 175.510 0.149 0.000 1.107 37 N CA 0.615 53.725 53.050 0.101 0.000 0.707 37 N CB -1.367 37.151 38.487 0.052 0.000 1.054 37 N HN 0.234 nan 8.380 nan 0.000 0.555 38 V N -3.404 116.657 119.914 0.244 0.000 3.078 38 V HA 0.699 4.864 4.120 0.075 0.000 0.311 38 V C 0.206 176.546 176.094 0.410 0.000 1.138 38 V CA -1.250 61.229 62.300 0.299 0.000 1.007 38 V CB 2.136 34.173 31.823 0.356 0.000 1.045 38 V HN 0.069 nan 8.190 nan 0.000 0.432 39 L N 2.836 124.274 121.223 0.358 0.000 2.375 39 L HA 0.498 4.883 4.340 0.075 0.000 0.271 39 L C -1.794 175.157 176.870 0.135 0.000 1.107 39 L CA -1.586 53.467 54.840 0.355 0.000 0.806 39 L CB 1.688 43.915 42.059 0.281 0.000 1.146 39 L HN 0.530 nan 8.230 nan 0.000 0.447 40 P HA 0.062 nan 4.420 nan 0.000 0.235 40 P C -0.961 176.136 177.300 -0.339 0.000 1.725 40 P CA 0.202 62.849 63.100 -0.754 0.000 0.894 40 P CB -0.233 31.000 31.700 -0.778 0.000 1.704 41 E N -0.014 120.168 120.200 -0.029 0.000 2.422 41 E HA 0.490 4.886 4.350 0.075 0.000 0.280 41 E C -1.227 175.578 176.600 0.343 0.000 1.091 41 E CA -0.971 55.526 56.400 0.161 0.000 0.849 41 E CB 0.759 30.501 29.700 0.070 0.000 1.353 41 E HN -0.008 nan 8.360 nan 0.000 0.449 42 N N -0.978 117.901 118.700 0.299 0.000 3.439 42 N HA 0.114 4.899 4.740 0.075 0.000 0.313 42 N C 0.698 176.288 175.510 0.134 0.000 1.598 42 N CA -0.185 53.001 53.050 0.227 0.000 0.830 42 N CB 0.108 38.736 38.487 0.236 0.000 1.849 42 N HN 0.628 nan 8.380 nan 0.000 0.598 43 E N 0.347 120.605 120.200 0.097 0.000 2.160 43 E HA -0.342 4.053 4.350 0.075 0.000 0.237 43 E C 0.205 176.837 176.600 0.054 0.000 1.069 43 E CA 2.252 58.690 56.400 0.063 0.000 0.950 43 E CB -0.673 29.056 29.700 0.048 0.000 0.832 43 E HN 0.761 nan 8.360 nan 0.000 0.496 44 E N 0.470 120.706 120.200 0.059 0.000 2.498 44 E HA 0.315 4.711 4.350 0.075 0.000 0.203 44 E C 0.182 176.780 176.600 -0.004 0.000 1.013 44 E CA 0.517 56.937 56.400 0.033 0.000 0.927 44 E CB 1.365 31.086 29.700 0.035 0.000 1.012 44 E HN 0.398 nan 8.360 nan 0.000 0.482 45 G N 0.010 108.812 108.800 0.003 0.000 2.574 45 G HA2 0.602 4.607 3.960 0.075 0.000 0.299 45 G HA3 0.602 4.607 3.960 0.075 0.000 0.299 45 G C -1.001 173.592 174.900 -0.512 0.000 1.298 45 G CA -0.624 44.335 45.100 -0.235 0.000 0.952 45 G HN 0.099 nan 8.290 nan 0.000 0.477 46 V N -1.919 117.371 119.914 -1.040 0.000 3.114 46 V HA 0.769 4.934 4.120 0.075 0.000 0.308 46 V C -0.800 174.610 176.094 -1.140 0.000 1.168 46 V CA -1.485 60.319 62.300 -0.826 0.000 1.015 46 V CB 1.467 33.081 31.823 -0.349 0.000 1.050 46 V HN 0.559 nan 8.190 nan 0.000 0.433 47 F N 1.896 121.570 119.950 -0.460 0.000 2.459 47 F HA 0.634 5.215 4.527 0.090 0.000 0.346 47 F C 0.604 176.357 175.800 -0.078 0.000 1.128 47 F CA 0.230 58.149 58.000 -0.135 0.000 1.268 47 F CB 1.576 40.590 39.000 0.023 0.000 1.161 47 F HN 0.643 nan 8.300 nan 0.000 0.583 48 V N 1.940 121.982 119.914 0.213 0.000 2.638 48 V HA 0.544 4.709 4.120 0.075 0.000 0.306 48 V C -0.460 175.737 176.094 0.173 0.000 1.052 48 V CA -1.139 61.236 62.300 0.125 0.000 0.885 48 V CB 1.512 33.295 31.823 -0.067 0.000 0.999 48 V HN 0.589 nan 8.190 nan 0.000 0.424 49 I N 5.093 125.710 120.570 0.078 0.000 2.416 49 I HA 0.426 4.641 4.170 0.075 0.000 0.288 49 I C 1.180 177.245 176.117 -0.087 0.000 1.051 49 I CA -0.465 60.739 61.300 -0.161 0.000 1.375 49 I CB 1.306 39.194 38.000 -0.186 0.000 1.407 49 I HN 0.711 nan 8.210 nan 0.000 0.516 50 R N 3.408 123.827 120.500 -0.135 0.000 2.105 50 R HA 0.162 4.547 4.340 0.075 0.000 0.214 50 R C 0.333 176.585 176.300 -0.080 0.000 1.091 50 R CA 0.547 56.606 56.100 -0.069 0.000 1.007 50 R CB -0.207 30.054 30.300 -0.066 0.000 0.912 50 R HN 0.771 nan 8.270 nan 0.000 0.450 51 S N -0.597 115.027 115.700 -0.127 0.000 2.547 51 S HA 0.628 5.143 4.470 0.075 0.000 0.270 51 S C -0.670 173.868 174.600 -0.104 0.000 1.150 51 S CA -0.949 57.198 58.200 -0.089 0.000 0.850 51 S CB 1.838 64.995 63.200 -0.071 0.000 1.118 51 S HN 0.037 nan 8.310 nan 0.000 0.461 52 I N 0.999 121.538 120.570 -0.053 0.000 2.582 52 I HA 0.493 4.708 4.170 0.075 0.000 0.292 52 I C -0.849 175.263 176.117 -0.008 0.000 1.066 52 I CA -0.725 60.557 61.300 -0.029 0.000 1.053 52 I CB 2.513 40.518 38.000 0.008 0.000 1.241 52 I HN 0.591 nan 8.210 nan 0.000 0.421 53 K N 4.939 125.332 120.400 -0.013 0.000 2.450 53 K HA 0.800 5.165 4.320 0.075 0.000 0.257 53 K C -1.102 175.445 176.600 -0.088 0.000 0.953 53 K CA -0.485 55.787 56.287 -0.025 0.000 0.844 53 K CB 2.486 34.979 32.500 -0.012 0.000 1.103 53 K HN 0.685 nan 8.250 nan 0.000 0.429 54 A N 3.107 125.844 122.820 -0.140 0.000 2.414 54 A HA 0.552 4.917 4.320 0.075 0.000 0.306 54 A C -1.352 175.936 177.584 -0.494 0.000 1.054 54 A CA -0.822 50.957 52.037 -0.431 0.000 0.724 54 A CB 1.141 19.895 19.000 -0.409 0.000 1.267 54 A HN 0.632 nan 8.150 nan 0.000 0.418 55 D N 0.830 120.742 120.400 -0.812 0.000 2.498 55 D HA 0.560 5.246 4.640 0.075 0.000 0.247 55 D C -1.452 174.143 176.300 -1.175 0.000 1.070 55 D CA 0.260 53.805 54.000 -0.758 0.000 0.842 55 D CB 1.693 42.130 40.800 -0.605 0.000 1.361 55 D HN 0.311 nan 8.370 nan 0.000 0.484 56 F N 1.535 121.042 119.950 -0.738 0.000 2.436 56 F HA 0.428 5.007 4.527 0.087 0.000 0.340 56 F C 0.298 175.673 175.800 -0.708 0.000 1.113 56 F CA -0.605 57.100 58.000 -0.492 0.000 1.022 56 F CB 0.917 39.839 39.000 -0.130 0.000 1.128 56 F HN 0.248 nan 8.300 nan 0.000 0.466 57 F N -0.809 119.198 119.950 0.095 0.000 3.168 57 F HA 0.408 4.974 4.527 0.065 0.000 0.237 57 F C 0.612 176.472 175.800 0.100 0.000 1.560 57 F CA -0.890 57.144 58.000 0.057 0.000 0.948 57 F CB -0.367 38.623 39.000 -0.016 0.000 1.885 57 F HN 0.024 nan 8.300 nan 0.000 0.360 58 T N 3.964 118.722 114.554 0.340 0.000 2.867 58 T HA 0.165 4.560 4.350 0.075 0.000 0.297 58 T C -2.467 172.428 174.700 0.324 0.000 0.989 58 T CA -0.791 61.442 62.100 0.221 0.000 1.159 58 T CB 0.047 68.944 68.868 0.049 0.000 0.928 58 T HN 0.046 nan 8.240 nan 0.000 0.538 59 P HA 0.362 nan 4.420 nan 0.000 0.275 59 P C -0.743 176.795 177.300 0.398 0.000 1.227 59 P CA -0.542 62.767 63.100 0.350 0.000 0.781 59 P CB 0.661 32.516 31.700 0.260 0.000 0.906 60 A N 2.933 126.022 122.820 0.449 0.000 2.271 60 A HA 0.655 5.020 4.320 0.075 0.000 0.288 60 A C 0.455 178.183 177.584 0.241 0.000 1.094 60 A CA -0.061 52.188 52.037 0.353 0.000 0.828 60 A CB 0.132 19.318 19.000 0.310 0.000 1.091 60 A HN 0.696 nan 8.150 nan 0.000 0.493 61 S N -0.420 115.377 115.700 0.161 0.000 2.794 61 S HA 0.595 5.110 4.470 0.075 0.000 0.299 61 S C -0.602 174.008 174.600 0.017 0.000 1.179 61 S CA -0.701 57.554 58.200 0.092 0.000 0.838 61 S CB 0.229 63.483 63.200 0.091 0.000 1.206 61 S HN 1.439 nan 8.310 nan 0.000 0.523 62 L N 1.934 123.140 121.223 -0.028 0.000 2.601 62 L HA 0.439 4.824 4.340 0.075 0.000 0.277 62 L C 1.402 178.191 176.870 -0.135 0.000 1.219 62 L CA 2.390 57.153 54.840 -0.129 0.000 0.915 62 L CB -0.557 41.386 42.059 -0.192 0.000 1.160 62 L HN 1.482 nan 8.230 nan 0.000 0.494 63 G N 2.326 111.005 108.800 -0.201 0.000 2.179 63 G HA2 -0.279 3.726 3.960 0.075 0.000 0.260 63 G HA3 -0.279 3.726 3.960 0.075 0.000 0.260 63 G C 0.423 175.234 174.900 -0.148 0.000 0.977 63 G CA 0.405 45.392 45.100 -0.187 0.000 0.641 63 G HN 0.709 nan 8.290 nan 0.000 0.533 64 Q N -0.251 119.479 119.800 -0.118 0.000 2.394 64 Q HA 0.500 4.885 4.340 0.075 0.000 0.248 64 Q C 0.175 176.085 176.000 -0.149 0.000 0.992 64 Q CA -0.162 55.586 55.803 -0.092 0.000 0.888 64 Q CB 1.715 30.434 28.738 -0.033 0.000 1.257 64 Q HN 0.205 nan 8.270 nan 0.000 0.462 65 V N 3.675 123.511 119.914 -0.129 0.000 2.394 65 V HA 0.316 4.481 4.120 0.075 0.000 0.282 65 V C -0.065 175.936 176.094 -0.154 0.000 1.031 65 V CA -0.431 61.779 62.300 -0.149 0.000 0.881 65 V CB 0.713 32.471 31.823 -0.109 0.000 0.982 65 V HN 0.543 nan 8.190 nan 0.000 0.451 66 L N 3.990 125.097 121.223 -0.192 0.000 2.344 66 L HA 0.672 5.057 4.340 0.075 0.000 0.272 66 L C -0.022 176.770 176.870 -0.130 0.000 1.035 66 L CA -0.497 54.237 54.840 -0.176 0.000 0.807 66 L CB 1.862 43.773 42.059 -0.247 0.000 1.237 66 L HN 0.655 nan 8.230 nan 0.000 0.442 67 E N 2.059 122.223 120.200 -0.061 0.000 2.191 67 E HA 0.479 4.874 4.350 0.075 0.000 0.263 67 E C -1.503 175.120 176.600 0.038 0.000 0.881 67 E CA -0.707 55.682 56.400 -0.018 0.000 0.757 67 E CB 1.635 31.327 29.700 -0.014 0.000 1.147 67 E HN 0.395 nan 8.360 nan 0.000 0.414 68 I N 4.393 124.984 120.570 0.036 0.000 2.312 68 I HA 0.350 4.565 4.170 0.075 0.000 0.290 68 I C -0.085 176.087 176.117 0.092 0.000 1.008 68 I CA -0.272 61.071 61.300 0.072 0.000 1.226 68 I CB 1.323 39.366 38.000 0.072 0.000 1.371 68 I HN 0.355 nan 8.210 nan 0.000 0.468 69 R N 4.033 124.577 120.500 0.074 0.000 2.338 69 R HA 0.692 5.077 4.340 0.075 0.000 0.317 69 R C -0.826 175.460 176.300 -0.025 0.000 0.968 69 R CA -0.580 55.538 56.100 0.031 0.000 0.849 69 R CB 1.692 31.994 30.300 0.003 0.000 1.128 69 R HN 0.485 nan 8.270 nan 0.000 0.448 70 T N 3.713 118.217 114.554 -0.083 0.000 2.812 70 T HA 0.293 4.688 4.350 0.075 0.000 0.282 70 T C -0.767 173.818 174.700 -0.191 0.000 0.990 70 T CA -0.908 61.128 62.100 -0.107 0.000 0.960 70 T CB 1.442 70.283 68.868 -0.045 0.000 0.948 70 T HN 0.550 nan 8.240 nan 0.000 0.438 71 Q N 2.406 122.162 119.800 -0.074 0.000 2.413 71 Q HA 0.655 5.041 4.340 0.075 0.000 0.276 71 Q C -1.171 174.818 176.000 -0.018 0.000 1.099 71 Q CA -1.112 54.653 55.803 -0.064 0.000 0.814 71 Q CB 1.866 30.609 28.738 0.008 0.000 1.379 71 Q HN 0.566 nan 8.270 nan 0.000 0.436 72 I N 2.554 123.091 120.570 -0.054 0.000 2.322 72 I HA 0.087 4.302 4.170 0.075 0.000 0.292 72 I C 1.163 177.294 176.117 0.023 0.000 1.060 72 I CA -0.168 61.118 61.300 -0.023 0.000 1.309 72 I CB 0.871 38.834 38.000 -0.062 0.000 1.415 72 I HN 0.814 nan 8.210 nan 0.000 0.492 73 K N 5.418 125.861 120.400 0.071 0.000 2.098 73 K HA 0.075 4.441 4.320 0.075 0.000 0.203 73 K C 0.497 177.134 176.600 0.062 0.000 1.051 73 K CA 1.016 57.341 56.287 0.063 0.000 0.957 73 K CB 0.450 33.003 32.500 0.088 0.000 0.738 73 K HN 0.651 nan 8.250 nan 0.000 0.447 74 E N 0.186 120.444 120.200 0.095 0.000 2.335 74 E HA 0.256 4.651 4.350 0.075 0.000 0.280 74 E C -2.199 174.411 176.600 0.018 0.000 0.918 74 E CA -0.732 55.716 56.400 0.080 0.000 0.765 74 E CB 1.475 31.289 29.700 0.190 0.000 1.218 74 E HN 0.067 nan 8.360 nan 0.000 0.425 75 L N 4.379 125.554 121.223 -0.081 0.000 2.404 75 L HA 0.596 4.982 4.340 0.075 0.000 0.272 75 L C -1.395 175.317 176.870 -0.263 0.000 0.980 75 L CA -0.298 54.457 54.840 -0.142 0.000 0.836 75 L CB 1.090 43.115 42.059 -0.056 0.000 1.238 75 L HN 0.489 nan 8.230 nan 0.000 0.408 76 R N 2.693 122.895 120.500 -0.496 0.000 2.960 76 R HA 0.401 4.786 4.340 0.075 0.000 0.249 76 R C 0.645 176.789 176.300 -0.260 0.000 1.192 76 R CA -0.779 55.045 56.100 -0.459 0.000 1.035 76 R CB 0.991 30.807 30.300 -0.808 0.000 1.234 76 R HN 0.652 nan 8.270 nan 0.000 0.493 77 K N 0.317 120.629 120.400 -0.146 0.000 2.074 77 K HA -0.103 4.263 4.320 0.075 0.000 0.209 77 K C 0.939 177.530 176.600 -0.015 0.000 1.048 77 K CA 1.800 58.054 56.287 -0.055 0.000 0.926 77 K CB 0.183 32.672 32.500 -0.017 0.000 0.713 77 K HN 0.247 nan 8.250 nan 0.000 0.444 78 V N 0.326 120.248 119.914 0.013 0.000 3.477 78 V HA 0.197 4.362 4.120 0.075 0.000 0.297 78 V C -0.097 176.172 176.094 0.291 0.000 1.433 78 V CA -0.197 62.191 62.300 0.146 0.000 1.052 78 V CB -0.243 31.690 31.823 0.183 0.000 0.895 78 V HN 0.327 nan 8.190 nan 0.000 0.438 79 F N -1.972 118.070 119.950 0.154 0.000 2.686 79 F HA 0.874 5.444 4.527 0.072 0.000 0.311 79 F C -1.483 174.444 175.800 0.211 0.000 1.128 79 F CA -1.513 56.610 58.000 0.204 0.000 0.946 79 F CB 1.921 41.018 39.000 0.162 0.000 1.336 79 F HN -0.309 nan 8.300 nan 0.000 0.457 80 V N 2.371 122.581 119.914 0.493 0.000 2.808 80 V HA 0.774 4.939 4.120 0.075 0.000 0.308 80 V C -1.848 174.539 176.094 0.489 0.000 1.099 80 V CA -0.674 61.828 62.300 0.335 0.000 0.920 80 V CB 2.130 34.082 31.823 0.215 0.000 1.014 80 V HN 0.885 nan 8.190 nan 0.000 0.425 81 V N 7.658 127.799 119.914 0.379 0.000 2.417 81 V HA 0.551 4.716 4.120 0.075 0.000 0.291 81 V C -0.217 176.026 176.094 0.248 0.000 1.024 81 V CA -0.505 61.995 62.300 0.334 0.000 0.861 81 V CB 1.502 33.499 31.823 0.291 0.000 0.985 81 V HN 0.721 nan 8.190 nan 0.000 0.436 82 L N 4.804 126.196 121.223 0.282 0.000 2.329 82 L HA 0.592 4.977 4.340 0.075 0.000 0.279 82 L C -0.939 176.079 176.870 0.246 0.000 1.014 82 L CA -0.470 54.494 54.840 0.207 0.000 0.814 82 L CB 1.955 44.115 42.059 0.168 0.000 1.257 82 L HN 0.545 nan 8.230 nan 0.000 0.424 83 F N 2.692 122.665 119.950 0.039 0.000 2.427 83 F HA 0.462 5.060 4.527 0.117 0.000 0.346 83 F C -0.409 175.408 175.800 0.028 0.000 1.120 83 F CA -0.302 57.714 58.000 0.026 0.000 1.033 83 F CB 1.291 40.295 39.000 0.006 0.000 1.126 83 F HN 0.411 nan 8.300 nan 0.000 0.462 84 Q N 4.896 124.330 119.800 -0.610 0.000 2.356 84 Q HA 0.452 4.838 4.340 0.075 0.000 0.270 84 Q C -1.348 174.307 176.000 -0.574 0.000 1.058 84 Q CA -0.956 54.598 55.803 -0.416 0.000 0.802 84 Q CB 3.056 31.739 28.738 -0.093 0.000 1.303 84 Q HN 0.618 nan 8.270 nan 0.000 0.444 85 E N 2.179 122.196 120.200 -0.305 0.000 2.266 85 E HA 0.511 4.906 4.350 0.075 0.000 0.268 85 E C -0.994 175.632 176.600 0.043 0.000 0.879 85 E CA -0.605 55.698 56.400 -0.162 0.000 0.762 85 E CB 2.353 32.040 29.700 -0.022 0.000 1.199 85 E HN 0.437 nan 8.360 nan 0.000 0.422 86 I N 2.674 123.251 120.570 0.012 0.000 2.404 86 I HA 0.345 4.561 4.170 0.075 0.000 0.293 86 I C -1.062 174.962 176.117 -0.154 0.000 0.992 86 I CA -0.777 60.545 61.300 0.036 0.000 1.149 86 I CB 0.757 38.797 38.000 0.066 0.000 1.315 86 I HN 0.404 nan 8.210 nan 0.000 0.446 87 Y N 4.281 124.517 120.300 -0.106 0.000 2.429 87 Y HA 0.363 4.932 4.550 0.032 0.000 0.342 87 Y C 0.107 175.832 175.900 -0.291 0.000 1.004 87 Y CA -0.732 57.253 58.100 -0.193 0.000 1.075 87 Y CB 1.801 40.165 38.460 -0.159 0.000 1.214 87 Y HN 0.520 nan 8.280 nan 0.000 0.455 88 C N 5.970 125.001 119.300 -0.448 0.000 2.347 88 C HA 0.507 5.012 4.460 0.075 0.000 0.353 88 C C 1.319 176.078 174.990 -0.384 0.000 1.273 88 C CA -0.451 58.243 59.018 -0.540 0.000 1.861 88 C CB -1.800 25.339 27.740 -1.002 0.000 2.420 88 C HN 0.930 nan 8.230 nan 0.000 0.542 89 I N 1.902 122.357 120.570 -0.192 0.000 4.312 89 I HA 0.363 4.578 4.170 0.075 0.000 0.324 89 I C 0.288 176.369 176.117 -0.061 0.000 1.298 89 I CA 0.178 61.416 61.300 -0.103 0.000 1.231 89 I CB -0.282 37.673 38.000 -0.075 0.000 1.152 89 I HN 0.688 nan 8.210 nan 0.000 0.421 90 Q N 1.589 121.351 119.800 -0.063 0.000 2.353 90 Q HA 0.428 4.813 4.340 0.075 0.000 0.275 90 Q C -1.535 174.453 176.000 -0.020 0.000 1.029 90 Q CA -0.630 55.156 55.803 -0.030 0.000 0.848 90 Q CB 2.515 31.231 28.738 -0.036 0.000 1.390 90 Q HN 0.338 nan 8.270 nan 0.000 0.401 91 N N 0.128 118.832 118.700 0.007 0.000 2.493 91 N HA 0.333 5.118 4.740 0.075 0.000 0.275 91 N C 0.536 176.039 175.510 -0.011 0.000 1.186 91 N CA 0.335 53.391 53.050 0.010 0.000 0.978 91 N CB 1.118 39.624 38.487 0.032 0.000 1.184 91 N HN 0.691 nan 8.380 nan 0.000 0.487 92 A N 0.491 123.299 122.820 -0.021 0.000 1.930 92 A HA -0.161 4.205 4.320 0.075 0.000 0.217 92 A C 2.031 179.612 177.584 -0.006 0.000 1.175 92 A CA 1.781 53.804 52.037 -0.024 0.000 0.627 92 A CB -0.864 18.116 19.000 -0.034 0.000 0.815 92 A HN 0.714 nan 8.150 nan 0.000 0.443 93 S N -1.333 114.368 115.700 0.003 0.000 2.474 93 S HA 0.064 4.579 4.470 0.075 0.000 0.235 93 S C 1.047 175.654 174.600 0.010 0.000 0.997 93 S CA 1.010 59.216 58.200 0.010 0.000 0.949 93 S CB -0.365 62.844 63.200 0.015 0.000 0.766 93 S HN 0.847 nan 8.310 nan 0.000 0.517 94 L N -0.575 120.654 121.223 0.009 0.000 4.892 94 L HA -0.181 4.204 4.340 0.075 0.000 0.403 94 L C 0.394 177.272 176.870 0.014 0.000 0.913 94 L CA 0.785 55.630 54.840 0.008 0.000 1.653 94 L CB -1.684 40.379 42.059 0.007 0.000 1.780 94 L HN 0.593 nan 8.230 nan 0.000 0.597 95 E N 2.817 123.028 120.200 0.019 0.000 2.558 95 E HA 0.074 4.469 4.350 0.075 0.000 0.255 95 E C -1.901 174.715 176.600 0.027 0.000 0.968 95 E CA -1.252 55.162 56.400 0.022 0.000 0.939 95 E CB 0.620 30.336 29.700 0.026 0.000 0.921 95 E HN 0.048 nan 8.360 nan 0.000 0.477 96 P HA -0.033 nan 4.420 nan 0.000 0.266 96 P C -0.858 176.466 177.300 0.041 0.000 1.193 96 P CA 0.773 63.889 63.100 0.027 0.000 0.770 96 P CB 0.355 32.067 31.700 0.021 0.000 0.836 97 M N -1.004 118.626 119.600 0.051 0.000 2.471 97 M HA 0.509 5.034 4.480 0.075 0.000 0.284 97 M C -0.814 175.537 176.300 0.085 0.000 1.203 97 M CA -1.300 54.049 55.300 0.081 0.000 0.915 97 M CB 2.068 34.741 32.600 0.122 0.000 1.734 97 M HN -0.167 nan 8.290 nan 0.000 0.485 98 K N 2.289 122.751 120.400 0.103 0.000 2.379 98 K HA 0.482 4.847 4.320 0.075 0.000 0.284 98 K C -2.565 174.138 176.600 0.171 0.000 1.044 98 K CA -0.770 55.581 56.287 0.106 0.000 0.974 98 K CB 0.435 32.994 32.500 0.098 0.000 0.962 98 K HN 0.385 nan 8.250 nan 0.000 0.474 99 P HA 0.027 nan 4.420 nan 0.000 0.266 99 P C -1.140 176.291 177.300 0.218 0.000 1.193 99 P CA 0.190 63.337 63.100 0.078 0.000 0.770 99 P CB 0.153 31.873 31.700 0.032 0.000 0.836 100 F N -1.094 118.945 119.950 0.149 0.000 2.601 100 F HA 0.604 5.189 4.527 0.097 0.000 0.309 100 F C -0.275 175.485 175.800 -0.066 0.000 1.089 100 F CA -1.783 56.264 58.000 0.078 0.000 0.940 100 F CB 1.396 40.413 39.000 0.028 0.000 1.273 100 F HN 0.024 nan 8.300 nan 0.000 0.450 101 K N 1.624 121.945 120.400 -0.132 0.000 2.350 101 K HA 0.462 4.827 4.320 0.075 0.000 0.279 101 K C -0.394 176.126 176.600 -0.133 0.000 1.027 101 K CA -0.247 55.646 56.287 -0.657 0.000 0.969 101 K CB 1.296 33.311 32.500 -0.808 0.000 0.954 101 K HN 0.742 nan 8.250 nan 0.000 0.474 102 V N 4.642 124.462 119.914 -0.156 0.000 3.307 102 V HA 0.246 4.411 4.120 0.075 0.000 0.244 102 V C -0.408 175.725 176.094 0.064 0.000 1.196 102 V CA 0.050 62.382 62.300 0.053 0.000 1.132 102 V CB -0.022 31.782 31.823 -0.032 0.000 0.875 102 V HN 0.789 nan 8.190 nan 0.000 0.468 103 F N -0.455 119.392 119.950 -0.172 0.000 2.708 103 F HA 0.717 5.273 4.527 0.049 0.000 0.309 103 F C -1.172 174.526 175.800 -0.169 0.000 1.120 103 F CA -0.292 57.520 58.000 -0.313 0.000 0.978 103 F CB 1.186 39.769 39.000 -0.695 0.000 1.283 103 F HN -0.096 nan 8.300 nan 0.000 0.439 104 A N 2.785 125.104 122.820 -0.835 0.000 2.486 104 A HA 0.850 5.215 4.320 0.075 0.000 0.300 104 A C -1.430 175.561 177.584 -0.988 0.000 1.048 104 A CA -0.060 51.586 52.037 -0.651 0.000 0.696 104 A CB 1.669 20.583 19.000 -0.142 0.000 1.278 104 A HN 1.501 nan 8.150 nan 0.000 0.405 105 S N 0.581 115.915 115.700 -0.611 0.000 2.541 105 S HA 0.718 5.233 4.470 0.075 0.000 0.271 105 S C -1.085 173.481 174.600 -0.057 0.000 1.133 105 S CA -0.609 57.401 58.200 -0.316 0.000 0.876 105 S CB 1.811 64.954 63.200 -0.096 0.000 1.105 105 S HN 0.906 nan 8.310 nan 0.000 0.470 106 E N 2.153 122.402 120.200 0.083 0.000 2.191 106 E HA 0.628 5.023 4.350 0.075 0.000 0.263 106 E C -1.388 175.260 176.600 0.080 0.000 0.881 106 E CA -0.767 55.745 56.400 0.187 0.000 0.757 106 E CB 0.929 30.755 29.700 0.210 0.000 1.147 106 E HN 0.733 nan 8.360 nan 0.000 0.414 107 I N 4.047 124.670 120.570 0.089 0.000 2.498 107 I HA 0.335 4.550 4.170 0.075 0.000 0.290 107 I C -0.438 175.633 176.117 -0.077 0.000 1.032 107 I CA -0.981 60.283 61.300 -0.059 0.000 1.073 107 I CB 2.108 40.039 38.000 -0.115 0.000 1.251 107 I HN 0.382 nan 8.210 nan 0.000 0.426 108 K N 6.082 126.358 120.400 -0.205 0.000 2.185 108 K HA 0.607 4.972 4.320 0.075 0.000 0.269 108 K C -1.698 174.747 176.600 -0.259 0.000 0.987 108 K CA -0.315 55.931 56.287 -0.069 0.000 0.865 108 K CB 1.023 33.484 32.500 -0.066 0.000 1.090 108 K HN 0.357 nan 8.250 nan 0.000 0.450 109 F N 1.656 121.720 119.950 0.191 0.000 2.495 109 F HA 0.452 5.019 4.527 0.068 0.000 0.327 109 F C 0.907 176.900 175.800 0.323 0.000 1.103 109 F CA -0.711 57.432 58.000 0.238 0.000 0.949 109 F CB 2.106 41.263 39.000 0.262 0.000 1.142 109 F HN 0.625 nan 8.300 nan 0.000 0.457 110 G N 1.090 110.134 108.800 0.408 0.000 2.531 110 G HA2 0.563 4.568 3.960 0.075 0.000 0.313 110 G HA3 0.563 4.568 3.960 0.075 0.000 0.313 110 G C -2.126 172.975 174.900 0.335 0.000 1.238 110 G CA -0.463 44.844 45.100 0.345 0.000 0.994 110 G HN 0.472 nan 8.290 nan 0.000 0.493 111 F N 0.749 120.714 119.950 0.026 0.000 2.518 111 F HA 0.566 5.136 4.527 0.072 0.000 0.323 111 F C -0.040 175.667 175.800 -0.155 0.000 1.129 111 F CA -0.700 57.184 58.000 -0.194 0.000 0.920 111 F CB 2.059 40.859 39.000 -0.334 0.000 1.160 111 F HN 0.449 nan 8.300 nan 0.000 0.440 112 V N 2.275 121.867 119.914 -0.537 0.000 3.040 112 V HA 0.599 4.764 4.120 0.075 0.000 0.312 112 V C -0.703 175.161 176.094 -0.384 0.000 1.115 112 V CA -1.151 60.929 62.300 -0.368 0.000 0.998 112 V CB 1.720 33.245 31.823 -0.498 0.000 1.042 112 V HN 0.674 nan 8.190 nan 0.000 0.433 113 N N 2.019 120.616 118.700 -0.172 0.000 2.483 113 N HA 0.235 5.020 4.740 0.075 0.000 0.264 113 N C 1.074 176.517 175.510 -0.113 0.000 1.197 113 N CA 0.150 53.138 53.050 -0.103 0.000 0.927 113 N CB 1.138 39.617 38.487 -0.014 0.000 1.065 113 N HN 0.682 nan 8.380 nan 0.000 0.461 114 R N 1.193 121.643 120.500 -0.084 0.000 2.083 114 R HA -0.114 4.271 4.340 0.075 0.000 0.237 114 R C 1.725 178.089 176.300 0.106 0.000 1.137 114 R CA 1.666 57.757 56.100 -0.015 0.000 0.951 114 R CB -0.118 30.180 30.300 -0.004 0.000 0.851 114 R HN 0.500 nan 8.270 nan 0.000 0.434 115 S N -0.340 115.403 115.700 0.071 0.000 2.371 115 S HA -0.096 4.420 4.470 0.075 0.000 0.224 115 S C 2.032 176.693 174.600 0.102 0.000 1.029 115 S CA 1.716 59.962 58.200 0.077 0.000 0.978 115 S CB -0.093 63.134 63.200 0.045 0.000 0.833 115 S HN 0.575 nan 8.310 nan 0.000 0.466 116 T N -3.255 111.363 114.554 0.106 0.000 3.037 116 T HA 0.149 4.545 4.350 0.075 0.000 0.251 116 T C 0.522 175.342 174.700 0.200 0.000 1.079 116 T CA -0.023 62.143 62.100 0.110 0.000 1.067 116 T CB -0.469 68.441 68.868 0.069 0.000 0.948 116 T HN 0.198 nan 8.240 nan 0.000 0.496 117 Y N 1.595 121.884 120.300 -0.018 0.000 4.538 117 Y HA -0.235 4.360 4.550 0.075 0.000 0.225 117 Y C 0.503 176.400 175.900 -0.006 0.000 1.074 117 Y CA 0.037 58.125 58.100 -0.021 0.000 1.942 117 Y CB -2.441 36.011 38.460 -0.014 0.000 1.618 117 Y HN 0.289 nan 8.280 nan 0.000 0.642 118 S N 2.441 118.183 115.700 0.069 0.000 2.510 118 S HA 0.232 4.747 4.470 0.075 0.000 0.279 118 S C -2.004 172.605 174.600 0.015 0.000 1.284 118 S CA -0.954 57.274 58.200 0.047 0.000 1.059 118 S CB 0.805 64.033 63.200 0.046 0.000 0.901 118 S HN 0.080 nan 8.310 nan 0.000 0.491 119 P HA 0.189 nan 4.420 nan 0.000 0.267 119 P C -0.438 176.905 177.300 0.072 0.000 1.209 119 P CA -0.076 63.054 63.100 0.050 0.000 0.763 119 P CB 0.092 31.836 31.700 0.073 0.000 0.816 120 I N -0.498 120.136 120.570 0.106 0.000 3.206 120 I HA 0.815 5.031 4.170 0.075 0.000 0.313 120 I C -0.329 175.862 176.117 0.124 0.000 1.103 120 I CA -1.967 59.401 61.300 0.113 0.000 0.985 120 I CB 1.877 39.951 38.000 0.124 0.000 1.240 120 I HN 0.185 nan 8.210 nan 0.000 0.464 121 A N 2.683 125.540 122.820 0.063 0.000 2.483 121 A HA 0.411 4.776 4.320 0.075 0.000 0.238 121 A C 0.145 177.685 177.584 -0.073 0.000 1.070 121 A CA -0.260 51.788 52.037 0.018 0.000 0.770 121 A CB -0.218 18.776 19.000 -0.011 0.000 1.008 121 A HN 0.628 nan 8.150 nan 0.000 0.497 122 I N 3.222 123.734 120.570 -0.096 0.000 2.741 122 I HA 0.007 4.222 4.170 0.075 0.000 0.288 122 I C -1.771 174.154 176.117 -0.321 0.000 1.192 122 I CA -0.914 60.203 61.300 -0.306 0.000 1.426 122 I CB 0.242 38.228 38.000 -0.022 0.000 1.367 122 I HN 0.451 nan 8.210 nan 0.000 0.563 123 P HA -0.041 nan 4.420 nan 0.000 0.266 123 P C 0.597 177.739 177.300 -0.263 0.000 1.193 123 P CA -0.146 62.718 63.100 -0.394 0.000 0.770 123 P CB 0.589 31.952 31.700 -0.563 0.000 0.836 124 K N 2.271 122.550 120.400 -0.203 0.000 2.059 124 K HA -0.192 4.173 4.320 0.075 0.000 0.212 124 K C 1.749 178.262 176.600 -0.146 0.000 1.050 124 K CA 1.483 57.690 56.287 -0.133 0.000 0.927 124 K CB -0.540 31.895 32.500 -0.109 0.000 0.714 124 K HN 0.398 nan 8.250 nan 0.000 0.447 125 L N 0.321 121.376 121.223 -0.280 0.000 1.997 125 L HA -0.259 4.126 4.340 0.075 0.000 0.216 125 L C 2.266 179.063 176.870 -0.122 0.000 1.074 125 L CA 1.940 56.600 54.840 -0.301 0.000 0.763 125 L CB -0.361 41.350 42.059 -0.580 0.000 0.890 125 L HN 0.197 nan 8.230 nan 0.000 0.434 126 F N 0.052 120.054 119.950 0.085 0.000 2.234 126 F HA -0.126 4.449 4.527 0.080 0.000 0.296 126 F C 2.493 178.438 175.800 0.241 0.000 1.089 126 F CA 1.155 59.320 58.000 0.275 0.000 1.343 126 F CB -0.922 38.235 39.000 0.262 0.000 1.040 126 F HN 0.054 nan 8.300 nan 0.000 0.498 127 K N 1.109 121.657 120.400 0.247 0.000 2.026 127 K HA -0.184 4.181 4.320 0.075 0.000 0.208 127 K C 1.787 178.465 176.600 0.129 0.000 1.048 127 K CA 1.792 58.173 56.287 0.156 0.000 0.929 127 K CB -0.420 32.113 32.500 0.056 0.000 0.713 127 K HN 0.278 nan 8.250 nan 0.000 0.439 128 E N 0.285 120.539 120.200 0.092 0.000 2.058 128 E HA -0.200 4.195 4.350 0.075 0.000 0.194 128 E C 2.065 178.732 176.600 0.113 0.000 0.997 128 E CA 1.687 58.130 56.400 0.071 0.000 0.801 128 E CB -0.239 29.480 29.700 0.033 0.000 0.746 128 E HN 0.265 nan 8.360 nan 0.000 0.450 129 L N 0.565 121.892 121.223 0.172 0.000 2.042 129 L HA -0.224 4.161 4.340 0.075 0.000 0.210 129 L C 2.516 179.575 176.870 0.316 0.000 1.076 129 L CA 0.998 55.959 54.840 0.201 0.000 0.749 129 L CB -0.417 41.777 42.059 0.226 0.000 0.893 129 L HN 0.197 nan 8.230 nan 0.000 0.432 130 L N -0.433 120.968 121.223 0.297 0.000 2.201 130 L HA -0.168 4.217 4.340 0.075 0.000 0.212 130 L C 2.337 179.256 176.870 0.082 0.000 1.105 130 L CA 0.684 55.620 54.840 0.160 0.000 0.775 130 L CB -0.540 41.596 42.059 0.127 0.000 0.913 130 L HN 0.358 nan 8.230 nan 0.000 0.440 131 N N 0.389 119.142 118.700 0.090 0.000 2.142 131 N HA -0.043 4.742 4.740 0.075 0.000 0.186 131 N C 0.976 176.517 175.510 0.052 0.000 1.023 131 N CA 1.054 54.134 53.050 0.050 0.000 0.852 131 N CB -0.200 38.312 38.487 0.041 0.000 0.998 131 N HN 0.272 nan 8.380 nan 0.000 0.424 132 A N 0.000 122.868 122.820 0.080 0.000 2.254 132 A HA 0.000 4.365 4.320 0.075 0.000 0.244 132 A CA 0.000 52.084 52.037 0.079 0.000 0.836 132 A CB 0.000 19.041 19.000 0.068 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486