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 2dda_1_D DATA FIRST_RESID 4 DATA SEQUENCE KNYQKEIVDK HNALRRSVKP TARNMLQMKW NSRAAQNAKR WANRcTFAHS DATA SEQUENCE PPNKRTVGKL RcGENIFMSS QPFPWSGVVQ AWYDEIKNFV YGIGAKPPGS DATA SEQUENCE VIGHYTQVVW YKSYLIGcAS AKcSSSKYLY VcQYcPAGNI RGSIATPYKS DATA SEQUENCE GPPcADcPSA cVNKLcTNPc KRNNDFSNcK SLAKKSKcQT EWIKKKcPAS DATA SEQUENCE cFcHNKII 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.607 176.600 0.011 0.000 0.988 4 K CA 0.000 56.289 56.287 0.003 0.000 0.838 4 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 5 N N 0.448 119.130 118.700 -0.030 0.000 2.417 5 N HA 0.219 4.959 4.740 -0.000 0.000 0.300 5 N C 1.014 176.477 175.510 -0.078 0.000 1.102 5 N CA -0.488 52.534 53.050 -0.046 0.000 0.886 5 N CB 0.685 39.079 38.487 -0.156 0.000 1.203 5 N HN 0.169 nan 8.380 nan 0.000 0.496 6 Y N 0.123 120.372 120.300 -0.085 0.000 2.224 6 Y HA -0.066 4.484 4.550 -0.000 0.000 0.289 6 Y C 1.616 177.348 175.900 -0.280 0.000 1.146 6 Y CA 0.981 59.037 58.100 -0.073 0.000 1.182 6 Y CB -0.643 37.848 38.460 0.052 0.000 0.983 6 Y HN 0.583 nan 8.280 nan 0.000 0.524 7 Q N 1.094 120.081 119.800 -1.356 0.000 2.096 7 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 7 Q C 2.255 177.848 176.000 -0.678 0.000 0.982 7 Q CA 2.033 56.914 55.803 -1.537 0.000 0.850 7 Q CB -0.266 27.174 28.738 -2.163 0.000 0.901 7 Q HN 0.640 nan 8.270 nan 0.000 0.422 8 K N 1.158 121.285 120.400 -0.455 0.000 2.097 8 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 8 K C 1.986 178.537 176.600 -0.081 0.000 1.050 8 K CA 1.206 57.372 56.287 -0.202 0.000 0.938 8 K CB 0.037 32.443 32.500 -0.158 0.000 0.718 8 K HN 0.161 nan 8.250 nan 0.000 0.442 9 E N 0.712 120.877 120.200 -0.059 0.000 2.038 9 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 9 E C 1.984 178.638 176.600 0.091 0.000 1.000 9 E CA 1.682 58.109 56.400 0.045 0.000 0.803 9 E CB -0.106 29.666 29.700 0.121 0.000 0.750 9 E HN 0.381 nan 8.360 nan 0.000 0.448 10 I N 0.352 120.964 120.570 0.070 0.000 2.179 10 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 10 I C 2.425 178.719 176.117 0.296 0.000 1.088 10 I CA 0.763 62.174 61.300 0.185 0.000 1.357 10 I CB -0.154 37.897 38.000 0.085 0.000 1.051 10 I HN 0.070 nan 8.210 nan 0.000 0.409 11 V N 0.557 120.584 119.914 0.189 0.000 2.379 11 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 11 V C 1.971 178.161 176.094 0.160 0.000 1.044 11 V CA 1.783 64.194 62.300 0.184 0.000 1.036 11 V CB -0.641 31.270 31.823 0.146 0.000 0.664 11 V HN 0.365 nan 8.190 nan 0.000 0.453 12 D N -0.223 120.239 120.400 0.103 0.000 2.178 12 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 12 D C 2.199 178.554 176.300 0.092 0.000 0.980 12 D CA 0.899 54.946 54.000 0.078 0.000 0.842 12 D CB -0.144 40.682 40.800 0.042 0.000 0.948 12 D HN 0.175 nan 8.370 nan 0.000 0.472 13 K N 0.237 120.707 120.400 0.118 0.000 2.031 13 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 13 K C 1.992 178.630 176.600 0.064 0.000 1.049 13 K CA 1.085 57.412 56.287 0.066 0.000 0.939 13 K CB -0.625 31.909 32.500 0.058 0.000 0.717 13 K HN 0.277 nan 8.250 nan 0.000 0.438 14 H N 0.569 119.714 119.070 0.126 0.000 2.267 14 H HA -0.048 4.508 4.556 -0.000 0.000 0.297 14 H C 1.808 177.202 175.328 0.110 0.000 1.080 14 H CA 2.133 58.277 56.048 0.160 0.000 1.278 14 H CB -0.082 29.801 29.762 0.201 0.000 1.365 14 H HN 0.237 nan 8.280 nan 0.000 0.489 15 N N 0.177 119.011 118.700 0.224 0.000 2.364 15 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 15 N C 1.826 177.380 175.510 0.072 0.000 1.022 15 N CA 0.942 54.071 53.050 0.132 0.000 0.883 15 N CB -0.281 38.270 38.487 0.106 0.000 0.965 15 N HN 0.414 nan 8.380 nan 0.000 0.438 16 A N 0.815 123.665 122.820 0.051 0.000 1.898 16 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 16 A C 2.356 179.925 177.584 -0.025 0.000 1.181 16 A CA 0.796 52.837 52.037 0.006 0.000 0.620 16 A CB -0.552 18.442 19.000 -0.010 0.000 0.819 16 A HN 0.191 nan 8.150 nan 0.000 0.442 17 L N -1.271 119.925 121.223 -0.045 0.000 2.072 17 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 17 L C 2.791 179.675 176.870 0.024 0.000 1.079 17 L CA 1.084 55.852 54.840 -0.121 0.000 0.752 17 L CB -0.393 41.507 42.059 -0.265 0.000 0.906 17 L HN 0.302 nan 8.230 nan 0.000 0.436 18 R N 0.265 120.817 120.500 0.086 0.000 2.152 18 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 18 R C 2.263 178.565 176.300 0.003 0.000 1.117 18 R CA 1.462 57.613 56.100 0.084 0.000 0.981 18 R CB -0.284 30.090 30.300 0.122 0.000 0.870 18 R HN 0.440 nan 8.270 nan 0.000 0.451 19 R N -0.436 120.067 120.500 0.005 0.000 2.276 19 R HA 0.123 4.463 4.340 -0.000 0.000 0.196 19 R C 0.808 177.092 176.300 -0.027 0.000 0.961 19 R CA 1.124 57.212 56.100 -0.020 0.000 1.024 19 R CB 0.328 30.625 30.300 -0.004 0.000 0.940 19 R HN -0.077 nan 8.270 nan 0.000 0.480 20 S N 0.988 116.680 115.700 -0.012 0.000 2.539 20 S HA 0.121 4.591 4.470 -0.000 0.000 0.221 20 S C 0.561 175.184 174.600 0.040 0.000 0.987 20 S CA -0.143 58.058 58.200 0.001 0.000 0.929 20 S CB 0.745 63.937 63.200 -0.014 0.000 0.832 20 S HN 0.318 nan 8.310 nan 0.000 0.492 21 V N 1.216 121.151 119.914 0.036 0.000 2.655 21 V HA 0.436 4.556 4.120 -0.000 0.000 0.300 21 V C 0.043 176.190 176.094 0.087 0.000 1.044 21 V CA -0.411 61.959 62.300 0.116 0.000 1.095 21 V CB 0.687 32.530 31.823 0.033 0.000 0.952 21 V HN 0.103 nan 8.190 nan 0.000 0.485 22 K N 6.251 126.756 120.400 0.175 0.000 2.274 22 K HA 0.566 4.886 4.320 -0.000 0.000 0.262 22 K C -2.506 174.206 176.600 0.186 0.000 0.961 22 K CA -1.794 54.573 56.287 0.133 0.000 0.833 22 K CB 1.985 34.550 32.500 0.107 0.000 1.102 22 K HN 0.788 nan 8.250 nan 0.000 0.436 23 P HA 0.053 nan 4.420 nan 0.000 0.272 23 P C -0.394 176.924 177.300 0.030 0.000 1.240 23 P CA -0.205 62.894 63.100 -0.002 0.000 0.791 23 P CB 0.045 31.655 31.700 -0.150 0.000 0.978 24 T N -2.070 112.472 114.554 -0.020 0.000 2.926 24 T HA 0.451 4.801 4.350 -0.000 0.000 0.307 24 T C 0.271 174.916 174.700 -0.092 0.000 1.059 24 T CA -0.688 61.369 62.100 -0.071 0.000 1.122 24 T CB 0.181 69.020 68.868 -0.049 0.000 0.972 24 T HN 0.575 nan 8.240 nan 0.000 0.545 25 A N 2.584 125.255 122.820 -0.248 0.000 2.306 25 A HA 0.571 4.891 4.320 -0.000 0.000 0.314 25 A C 1.252 178.785 177.584 -0.085 0.000 1.164 25 A CA -1.177 50.731 52.037 -0.214 0.000 0.822 25 A CB 0.697 19.357 19.000 -0.566 0.000 1.130 25 A HN 0.999 nan 8.150 nan 0.000 0.496 26 R N 1.062 121.548 120.500 -0.024 0.000 2.362 26 R HA 0.208 4.548 4.340 -0.000 0.000 0.227 26 R C 0.337 176.623 176.300 -0.024 0.000 0.905 26 R CA 0.677 56.761 56.100 -0.025 0.000 1.067 26 R CB 0.115 30.404 30.300 -0.018 0.000 1.078 26 R HN 0.733 nan 8.270 nan 0.000 0.516 27 N N 0.054 118.741 118.700 -0.021 0.000 2.166 27 N HA 0.112 4.852 4.740 -0.000 0.000 0.213 27 N C -0.419 175.157 175.510 0.110 0.000 1.222 27 N CA -0.325 52.721 53.050 -0.007 0.000 0.900 27 N CB 0.574 38.955 38.487 -0.177 0.000 1.055 27 N HN 0.001 nan 8.380 nan 0.000 0.515 28 M N 2.571 122.204 119.600 0.054 0.000 2.266 28 M HA 0.247 4.727 4.480 -0.000 0.000 0.340 28 M C -0.869 175.480 176.300 0.083 0.000 1.486 28 M CA 0.071 55.416 55.300 0.074 0.000 1.209 28 M CB 0.133 32.708 32.600 -0.043 0.000 1.714 28 M HN -0.025 nan 8.290 nan 0.000 0.459 29 L N 3.576 124.873 121.223 0.124 0.000 2.436 29 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 29 L C 0.624 177.557 176.870 0.104 0.000 1.168 29 L CA -0.171 54.727 54.840 0.097 0.000 0.815 29 L CB 0.626 42.749 42.059 0.107 0.000 1.109 29 L HN 0.604 nan 8.230 nan 0.000 0.462 30 Q N 2.177 122.026 119.800 0.082 0.000 2.352 30 Q HA 0.279 4.619 4.340 -0.000 0.000 0.260 30 Q C -0.809 175.269 176.000 0.129 0.000 0.976 30 Q CA -0.226 55.631 55.803 0.090 0.000 0.881 30 Q CB 0.954 29.728 28.738 0.061 0.000 1.235 30 Q HN 0.499 nan 8.270 nan 0.000 0.419 31 M N 3.421 123.095 119.600 0.122 0.000 2.277 31 M HA 0.374 4.854 4.480 -0.000 0.000 0.350 31 M C -0.629 175.726 176.300 0.092 0.000 1.180 31 M CA -0.173 55.190 55.300 0.105 0.000 1.103 31 M CB 1.240 33.874 32.600 0.057 0.000 1.577 31 M HN 0.379 nan 8.290 nan 0.000 0.459 32 K N 1.901 122.349 120.400 0.081 0.000 2.427 32 K HA 0.331 4.651 4.320 -0.000 0.000 0.252 32 K C -1.152 175.490 176.600 0.070 0.000 0.931 32 K CA -0.757 55.589 56.287 0.098 0.000 0.793 32 K CB 2.315 34.886 32.500 0.118 0.000 1.211 32 K HN 0.718 nan 8.250 nan 0.000 0.426 33 W N 3.657 124.911 121.300 -0.077 0.000 2.148 33 W HA 0.040 4.700 4.660 -0.000 0.000 0.347 33 W C -0.542 175.922 176.519 -0.091 0.000 1.288 33 W CA 0.838 58.115 57.345 -0.114 0.000 1.252 33 W CB 0.791 30.173 29.460 -0.130 0.000 1.156 33 W HN 0.626 nan 8.180 nan 0.000 0.580 34 N N 2.733 121.040 118.700 -0.655 0.000 2.454 34 N HA -0.006 4.734 4.740 -0.000 0.000 0.291 34 N C 0.382 175.664 175.510 -0.380 0.000 1.079 34 N CA 0.006 52.841 53.050 -0.357 0.000 0.893 34 N CB 2.064 40.364 38.487 -0.312 0.000 1.512 34 N HN 0.454 nan 8.380 nan 0.000 0.497 35 S N 3.190 118.862 115.700 -0.047 0.000 2.351 35 S HA -0.166 4.304 4.470 -0.000 0.000 0.220 35 S C 1.784 176.380 174.600 -0.007 0.000 1.035 35 S CA 1.352 59.596 58.200 0.074 0.000 1.031 35 S CB -0.073 63.187 63.200 0.100 0.000 0.928 35 S HN 0.746 nan 8.310 nan 0.000 0.433 36 R N 1.211 121.684 120.500 -0.044 0.000 2.235 36 R HA 0.196 4.536 4.340 -0.000 0.000 0.213 36 R C 2.212 178.460 176.300 -0.087 0.000 1.059 36 R CA 1.051 57.126 56.100 -0.042 0.000 0.997 36 R CB -0.951 29.329 30.300 -0.034 0.000 0.884 36 R HN 0.463 nan 8.270 nan 0.000 0.462 37 A N 2.018 124.733 122.820 -0.175 0.000 1.872 37 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 37 A C 2.533 180.002 177.584 -0.192 0.000 1.187 37 A CA 1.361 53.264 52.037 -0.223 0.000 0.614 37 A CB -0.586 18.201 19.000 -0.354 0.000 0.826 37 A HN 0.420 nan 8.150 nan 0.000 0.442 38 A N -0.496 122.182 122.820 -0.236 0.000 1.940 38 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 38 A C 2.103 179.732 177.584 0.075 0.000 1.176 38 A CA 1.777 53.781 52.037 -0.055 0.000 0.631 38 A CB -0.574 18.509 19.000 0.138 0.000 0.814 38 A HN 0.671 nan 8.150 nan 0.000 0.446 39 Q N -0.385 119.448 119.800 0.056 0.000 2.079 39 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 39 Q C 1.864 177.907 176.000 0.072 0.000 0.974 39 Q CA 1.389 57.237 55.803 0.074 0.000 0.840 39 Q CB -0.217 28.553 28.738 0.053 0.000 0.898 39 Q HN 0.640 nan 8.270 nan 0.000 0.430 40 N N 0.819 119.542 118.700 0.038 0.000 2.084 40 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 40 N C 1.726 177.306 175.510 0.117 0.000 1.030 40 N CA 1.470 54.550 53.050 0.051 0.000 0.849 40 N CB -0.499 37.983 38.487 -0.009 0.000 1.012 40 N HN 0.242 nan 8.380 nan 0.000 0.423 41 A N 1.364 124.243 122.820 0.098 0.000 1.883 41 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 41 A C 2.218 179.945 177.584 0.239 0.000 1.186 41 A CA 1.860 54.005 52.037 0.180 0.000 0.624 41 A CB -0.574 18.503 19.000 0.128 0.000 0.822 41 A HN 0.348 nan 8.150 nan 0.000 0.444 42 K N -0.653 119.861 120.400 0.189 0.000 2.026 42 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 42 K C 2.319 179.008 176.600 0.148 0.000 1.048 42 K CA 1.379 57.769 56.287 0.171 0.000 0.929 42 K CB -0.203 32.388 32.500 0.152 0.000 0.713 42 K HN 0.403 nan 8.250 nan 0.000 0.439 43 R N -0.370 120.221 120.500 0.153 0.000 2.103 43 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 43 R C 2.194 178.612 176.300 0.196 0.000 1.142 43 R CA 1.942 58.131 56.100 0.148 0.000 0.960 43 R CB -0.373 30.015 30.300 0.147 0.000 0.858 43 R HN 0.537 nan 8.270 nan 0.000 0.439 44 W N 0.605 121.939 121.300 0.056 0.000 2.408 44 W HA -0.105 4.555 4.660 -0.000 0.000 0.311 44 W C 1.979 178.541 176.519 0.073 0.000 1.190 44 W CA 1.160 58.541 57.345 0.059 0.000 1.321 44 W CB -0.195 29.303 29.460 0.064 0.000 1.143 44 W HN 0.143 nan 8.180 nan 0.000 0.501 45 A N 1.297 124.164 122.820 0.079 0.000 1.948 45 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 45 A C 1.579 179.105 177.584 -0.097 0.000 1.177 45 A CA 1.996 54.029 52.037 -0.007 0.000 0.636 45 A CB -1.109 17.971 19.000 0.134 0.000 0.815 45 A HN 0.401 nan 8.150 nan 0.000 0.449 46 N N -0.432 118.231 118.700 -0.060 0.000 2.494 46 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 46 N C 1.448 176.881 175.510 -0.129 0.000 1.076 46 N CA 0.566 53.573 53.050 -0.072 0.000 0.908 46 N CB -0.266 38.208 38.487 -0.021 0.000 0.967 46 N HN 0.562 nan 8.380 nan 0.000 0.449 47 R N -0.255 120.109 120.500 -0.226 0.000 2.276 47 R HA 0.133 4.473 4.340 -0.000 0.000 0.203 47 R C 0.349 176.464 176.300 -0.308 0.000 1.017 47 R CA 0.052 55.978 56.100 -0.290 0.000 1.010 47 R CB -0.137 29.891 30.300 -0.453 0.000 0.900 47 R HN 0.029 nan 8.270 nan 0.000 0.469 48 c N 1.399 119.822 118.600 -0.295 0.000 4.350 48 c HA -0.122 4.448 4.570 -0.000 0.000 0.302 48 c C -0.106 173.872 174.090 -0.188 0.000 1.390 48 c CA 0.633 56.841 56.329 -0.202 0.000 2.016 48 c CB -2.572 39.851 42.510 -0.146 0.000 1.271 48 c HN 0.416 nan 8.230 nan 0.000 0.760 49 T N 0.684 115.063 114.554 -0.291 0.000 2.815 49 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 49 T C -0.382 174.302 174.700 -0.026 0.000 1.000 49 T CA -0.198 61.796 62.100 -0.177 0.000 0.958 49 T CB 0.801 69.503 68.868 -0.277 0.000 0.944 49 T HN 0.190 nan 8.240 nan 0.000 0.442 50 F N 4.686 124.615 119.950 -0.036 0.000 2.651 50 F HA 0.564 5.091 4.527 -0.000 0.000 0.347 50 F C 0.344 176.204 175.800 0.100 0.000 1.284 50 F CA -0.611 57.412 58.000 0.038 0.000 1.175 50 F CB -0.948 38.059 39.000 0.011 0.000 1.542 50 F HN 0.706 nan 8.300 nan 0.000 0.661 51 A N 3.536 126.304 122.820 -0.087 0.000 2.588 51 A HA 0.456 4.776 4.320 -0.000 0.000 0.290 51 A C -1.299 176.331 177.584 0.077 0.000 1.136 51 A CA -0.768 51.245 52.037 -0.039 0.000 0.681 51 A CB 0.923 20.035 19.000 0.186 0.000 1.282 51 A HN 0.476 nan 8.150 nan 0.000 0.421 52 H N 1.203 120.284 119.070 0.017 0.000 2.582 52 H HA 0.397 4.953 4.556 -0.000 0.000 0.345 52 H C 0.721 175.744 175.328 -0.508 0.000 1.104 52 H CA 0.900 56.858 56.048 -0.150 0.000 1.390 52 H CB 1.381 31.034 29.762 -0.181 0.000 1.461 52 H HN 0.772 nan 8.280 nan 0.000 0.551 53 S N 3.940 119.044 115.700 -0.993 0.000 2.564 53 S HA 0.196 4.666 4.470 -0.000 0.000 0.278 53 S C -2.564 171.619 174.600 -0.696 0.000 1.333 53 S CA -1.354 55.857 58.200 -1.649 0.000 1.048 53 S CB 0.819 63.115 63.200 -1.507 0.000 0.900 53 S HN 0.347 nan 8.310 nan 0.000 0.505 54 P HA 0.187 nan 4.420 nan 0.000 0.267 54 P C -1.932 175.219 177.300 -0.248 0.000 1.200 54 P CA -1.315 61.621 63.100 -0.274 0.000 0.772 54 P CB -0.132 31.465 31.700 -0.171 0.000 0.855 55 P HA -0.177 nan 4.420 nan 0.000 0.218 55 P C 1.018 178.238 177.300 -0.134 0.000 1.149 55 P CA 1.411 64.409 63.100 -0.169 0.000 0.817 55 P CB -0.370 31.240 31.700 -0.149 0.000 0.785 56 N N 0.319 118.952 118.700 -0.111 0.000 2.205 56 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 56 N C 1.123 176.587 175.510 -0.076 0.000 1.015 56 N CA 1.207 54.208 53.050 -0.081 0.000 0.862 56 N CB -0.829 37.622 38.487 -0.060 0.000 0.986 56 N HN 0.165 nan 8.380 nan 0.000 0.429 57 K N 0.901 121.240 120.400 -0.100 0.000 2.522 57 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 57 K C 0.344 176.888 176.600 -0.093 0.000 1.026 57 K CA 0.112 56.351 56.287 -0.081 0.000 1.119 57 K CB 0.143 32.588 32.500 -0.091 0.000 0.856 57 K HN 0.579 nan 8.250 nan 0.000 0.513 58 R N -0.455 119.978 120.500 -0.111 0.000 2.593 58 R HA 0.117 4.457 4.340 -0.000 0.000 0.258 58 R C -0.693 175.543 176.300 -0.106 0.000 1.410 58 R CA -0.341 55.694 56.100 -0.108 0.000 1.537 58 R CB -0.420 29.800 30.300 -0.134 0.000 1.362 58 R HN -0.135 nan 8.270 nan 0.000 0.734 59 T N -1.685 112.817 114.554 -0.087 0.000 2.794 59 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 59 T C -0.068 174.584 174.700 -0.080 0.000 0.987 59 T CA -0.790 61.259 62.100 -0.085 0.000 0.993 59 T CB 2.178 71.004 68.868 -0.070 0.000 0.939 59 T HN 0.050 nan 8.240 nan 0.000 0.449 60 V N 4.410 124.268 119.914 -0.092 0.000 2.294 60 V HA 0.604 4.724 4.120 -0.000 0.000 0.272 60 V C 1.387 177.440 176.094 -0.069 0.000 1.027 60 V CA 0.750 62.997 62.300 -0.088 0.000 0.823 60 V CB -0.018 31.731 31.823 -0.123 0.000 1.030 60 V HN 1.440 nan 8.190 nan 0.000 0.457 61 G N 5.623 114.393 108.800 -0.049 0.000 2.646 61 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.324 61 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.324 61 G C 1.049 175.925 174.900 -0.039 0.000 1.195 61 G CA 1.060 46.139 45.100 -0.036 0.000 0.976 61 G HN 0.684 nan 8.290 nan 0.000 0.546 62 K N 0.426 120.805 120.400 -0.035 0.000 2.116 62 K HA 0.309 4.629 4.320 -0.000 0.000 0.203 62 K C 1.455 178.026 176.600 -0.049 0.000 1.052 62 K CA 0.408 56.674 56.287 -0.036 0.000 0.952 62 K CB -0.347 32.138 32.500 -0.025 0.000 0.729 62 K HN 0.459 nan 8.250 nan 0.000 0.446 63 L N 2.578 123.765 121.223 -0.059 0.000 2.499 63 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 63 L C 0.602 177.417 176.870 -0.091 0.000 1.195 63 L CA -0.141 54.652 54.840 -0.078 0.000 0.882 63 L CB 0.428 42.423 42.059 -0.107 0.000 1.133 63 L HN 0.182 nan 8.230 nan 0.000 0.483 64 R N 1.988 122.431 120.500 -0.094 0.000 2.390 64 R HA 0.346 4.686 4.340 -0.000 0.000 0.291 64 R C -1.034 175.188 176.300 -0.130 0.000 1.070 64 R CA -0.425 55.609 56.100 -0.110 0.000 1.014 64 R CB 0.897 31.131 30.300 -0.109 0.000 1.007 64 R HN 0.676 nan 8.270 nan 0.000 0.466 65 c N 2.755 121.273 118.600 -0.136 0.000 2.391 65 c HA 0.579 5.149 4.570 -0.000 0.000 0.339 65 c C 1.096 175.104 174.090 -0.136 0.000 1.205 65 c CA -0.677 55.571 56.329 -0.136 0.000 1.937 65 c CB 1.225 43.653 42.510 -0.136 0.000 2.341 65 c HN 0.971 nan 8.230 nan 0.000 0.516 66 G N 0.642 109.377 108.800 -0.109 0.000 2.535 66 G HA2 0.569 4.529 3.960 -0.000 0.000 0.282 66 G HA3 0.569 4.529 3.960 -0.000 0.000 0.282 66 G C -1.086 173.828 174.900 0.022 0.000 1.350 66 G CA -0.042 44.982 45.100 -0.126 0.000 1.039 66 G HN 0.818 nan 8.290 nan 0.000 0.509 67 E N -0.846 119.368 120.200 0.025 0.000 2.397 67 E HA 0.195 4.545 4.350 -0.000 0.000 0.293 67 E C -1.543 175.151 176.600 0.158 0.000 0.930 67 E CA -0.719 55.782 56.400 0.169 0.000 0.793 67 E CB 1.141 30.946 29.700 0.175 0.000 1.259 67 E HN 0.352 nan 8.360 nan 0.000 0.406 68 N N 3.675 122.440 118.700 0.108 0.000 2.405 68 N HA 0.576 5.316 4.740 -0.000 0.000 0.299 68 N C -0.816 174.681 175.510 -0.021 0.000 1.075 68 N CA -0.253 52.625 53.050 -0.287 0.000 0.884 68 N CB 1.327 38.979 38.487 -1.393 0.000 1.194 68 N HN 0.404 nan 8.380 nan 0.000 0.491 69 I N 0.998 121.708 120.570 0.233 0.000 2.730 69 I HA 0.501 4.671 4.170 -0.000 0.000 0.298 69 I C -1.217 175.516 176.117 1.027 0.000 1.089 69 I CA -0.870 60.813 61.300 0.638 0.000 1.041 69 I CB 2.173 40.318 38.000 0.241 0.000 1.235 69 I HN 0.357 nan 8.210 nan 0.000 0.423 70 F N 5.932 126.372 119.950 0.816 0.000 2.596 70 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 70 F C -1.337 174.671 175.800 0.345 0.000 1.116 70 F CA -0.561 57.713 58.000 0.457 0.000 0.957 70 F CB 2.107 41.078 39.000 -0.048 0.000 1.250 70 F HN 0.419 nan 8.300 nan 0.000 0.444 71 M N 5.169 124.357 119.600 -0.688 0.000 2.457 71 M HA 0.697 5.177 4.480 -0.000 0.000 0.300 71 M C -1.553 174.235 176.300 -0.853 0.000 1.141 71 M CA -0.254 54.717 55.300 -0.548 0.000 0.901 71 M CB 2.034 34.236 32.600 -0.663 0.000 1.687 71 M HN 0.742 nan 8.290 nan 0.000 0.449 72 S N 0.925 116.468 115.700 -0.262 0.000 2.556 72 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 72 S C 0.093 174.808 174.600 0.192 0.000 1.135 72 S CA -0.239 57.934 58.200 -0.045 0.000 0.858 72 S CB 1.582 64.966 63.200 0.306 0.000 1.114 72 S HN 0.779 nan 8.310 nan 0.000 0.468 73 S N 0.004 115.805 115.700 0.170 0.000 2.501 73 S HA 0.136 4.606 4.470 -0.000 0.000 0.220 73 S C 0.341 175.130 174.600 0.316 0.000 0.997 73 S CA -0.054 58.260 58.200 0.191 0.000 0.919 73 S CB -0.281 62.964 63.200 0.076 0.000 0.778 73 S HN 0.685 nan 8.310 nan 0.000 0.523 74 Q N 1.996 121.929 119.800 0.222 0.000 2.257 74 Q HA 0.540 4.880 4.340 -0.000 0.000 0.262 74 Q C -2.921 172.916 176.000 -0.272 0.000 0.997 74 Q CA -2.633 53.144 55.803 -0.044 0.000 0.873 74 Q CB 1.369 29.989 28.738 -0.197 0.000 1.312 74 Q HN 0.195 nan 8.270 nan 0.000 0.450 75 P HA 0.315 nan 4.420 nan 0.000 0.278 75 P C -1.018 176.011 177.300 -0.452 0.000 1.238 75 P CA -0.091 62.590 63.100 -0.698 0.000 0.794 75 P CB 0.510 31.654 31.700 -0.926 0.000 0.955 76 F N 2.143 121.970 119.950 -0.205 0.000 2.561 76 F HA 0.441 4.968 4.527 -0.000 0.000 0.321 76 F C -1.677 173.945 175.800 -0.298 0.000 1.065 76 F CA -2.265 55.556 58.000 -0.298 0.000 0.934 76 F CB 1.214 39.942 39.000 -0.454 0.000 1.215 76 F HN 0.194 nan 8.300 nan 0.000 0.471 77 P HA -0.049 nan 4.420 nan 0.000 0.269 77 P C 0.348 177.620 177.300 -0.047 0.000 1.209 77 P CA -0.013 63.079 63.100 -0.013 0.000 0.776 77 P CB 0.709 32.422 31.700 0.020 0.000 0.876 78 W N 1.599 122.928 121.300 0.048 0.000 2.325 78 W HA -0.247 4.413 4.660 -0.000 0.000 0.299 78 W C 2.761 179.232 176.519 -0.081 0.000 1.215 78 W CA 1.986 59.347 57.345 0.028 0.000 1.244 78 W CB -0.801 28.771 29.460 0.186 0.000 1.140 78 W HN 0.438 nan 8.180 nan 0.000 0.523 79 S N -0.595 115.213 115.700 0.179 0.000 2.368 79 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 79 S C 2.055 176.606 174.600 -0.081 0.000 1.030 79 S CA 1.362 59.596 58.200 0.057 0.000 0.999 79 S CB -1.361 61.868 63.200 0.048 0.000 0.844 79 S HN 0.276 nan 8.310 nan 0.000 0.459 80 G N 1.289 110.010 108.800 -0.133 0.000 2.422 80 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 80 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 80 G C 1.441 176.000 174.900 -0.568 0.000 1.146 80 G CA 0.908 45.858 45.100 -0.249 0.000 0.769 80 G HN 0.483 nan 8.290 nan 0.000 0.547 81 V N 0.515 119.964 119.914 -0.776 0.000 2.407 81 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 81 V C 2.969 178.384 176.094 -1.132 0.000 1.055 81 V CA 1.500 62.981 62.300 -1.364 0.000 1.049 81 V CB -0.244 30.727 31.823 -1.420 0.000 0.662 81 V HN 0.260 nan 8.190 nan 0.000 0.455 82 V N -0.630 118.977 119.914 -0.510 0.000 2.488 82 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 82 V C 2.377 178.449 176.094 -0.038 0.000 1.046 82 V CA 1.763 63.975 62.300 -0.146 0.000 1.053 82 V CB -0.521 31.285 31.823 -0.029 0.000 0.679 82 V HN 0.524 nan 8.190 nan 0.000 0.458 83 Q N 0.839 120.565 119.800 -0.123 0.000 2.170 83 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 83 Q C 2.070 178.073 176.000 0.004 0.000 0.976 83 Q CA 1.952 57.740 55.803 -0.025 0.000 0.858 83 Q CB -0.469 28.222 28.738 -0.079 0.000 0.907 83 Q HN 0.604 nan 8.270 nan 0.000 0.433 84 A N -0.842 121.848 122.820 -0.217 0.000 1.929 84 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 84 A C 1.646 179.256 177.584 0.044 0.000 1.176 84 A CA 1.159 53.074 52.037 -0.202 0.000 0.628 84 A CB -0.935 17.738 19.000 -0.544 0.000 0.816 84 A HN 0.571 nan 8.150 nan 0.000 0.444 85 W N -1.294 120.017 121.300 0.019 0.000 2.381 85 W HA -0.112 4.548 4.660 -0.000 0.000 0.301 85 W C 2.157 178.810 176.519 0.224 0.000 1.205 85 W CA 0.894 58.318 57.345 0.132 0.000 1.285 85 W CB -1.426 28.138 29.460 0.174 0.000 1.133 85 W HN 0.575 nan 8.180 nan 0.000 0.521 86 Y N 1.802 122.312 120.300 0.351 0.000 2.224 86 Y HA -0.227 4.323 4.550 -0.000 0.000 0.289 86 Y C 1.653 177.657 175.900 0.173 0.000 1.146 86 Y CA 2.052 60.342 58.100 0.318 0.000 1.182 86 Y CB -0.448 38.137 38.460 0.208 0.000 0.983 86 Y HN -0.228 nan 8.280 nan 0.000 0.524 87 D N 0.233 120.751 120.400 0.197 0.000 2.378 87 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 87 D C 1.346 177.647 176.300 0.002 0.000 1.012 87 D CA 0.631 54.678 54.000 0.079 0.000 0.905 87 D CB -0.226 40.634 40.800 0.101 0.000 0.895 87 D HN 0.574 nan 8.370 nan 0.000 0.532 88 E N -0.009 120.203 120.200 0.020 0.000 2.472 88 E HA -0.125 4.225 4.350 -0.000 0.000 0.200 88 E C 1.950 178.457 176.600 -0.156 0.000 1.046 88 E CA 0.166 56.577 56.400 0.017 0.000 0.871 88 E CB -0.160 29.632 29.700 0.154 0.000 0.806 88 E HN 0.498 nan 8.360 nan 0.000 0.533 89 I N -1.007 119.268 120.570 -0.491 0.000 2.423 89 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 89 I C 1.722 177.747 176.117 -0.154 0.000 1.151 89 I CA 1.296 62.237 61.300 -0.597 0.000 1.421 89 I CB -0.125 37.374 38.000 -0.835 0.000 1.079 89 I HN -0.224 nan 8.210 nan 0.000 0.431 90 K N 1.402 121.749 120.400 -0.089 0.000 2.442 90 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 90 K C 0.241 176.856 176.600 0.024 0.000 1.044 90 K CA 1.154 57.436 56.287 -0.008 0.000 0.948 90 K CB -0.597 31.908 32.500 0.009 0.000 0.762 90 K HN 0.628 nan 8.250 nan 0.000 0.472 91 N N -0.622 118.106 118.700 0.046 0.000 2.553 91 N HA 0.169 4.909 4.740 -0.000 0.000 0.298 91 N C -1.368 174.222 175.510 0.133 0.000 1.596 91 N CA -0.317 52.776 53.050 0.072 0.000 0.910 91 N CB 0.498 39.028 38.487 0.073 0.000 1.336 91 N HN -0.045 nan 8.380 nan 0.000 0.497 92 F N 0.669 120.584 119.950 -0.059 0.000 2.578 92 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 92 F C -1.377 174.413 175.800 -0.016 0.000 1.094 92 F CA -0.820 57.157 58.000 -0.039 0.000 0.923 92 F CB 1.418 40.359 39.000 -0.097 0.000 1.230 92 F HN -0.283 nan 8.300 nan 0.000 0.450 93 V N 5.801 125.303 119.914 -0.687 0.000 2.623 93 V HA 0.206 4.326 4.120 -0.000 0.000 0.304 93 V C -0.970 174.723 176.094 -0.667 0.000 1.054 93 V CA -1.016 61.036 62.300 -0.413 0.000 0.882 93 V CB 1.508 33.196 31.823 -0.225 0.000 1.002 93 V HN 0.729 nan 8.190 nan 0.000 0.424 94 Y N 3.510 123.628 120.300 -0.304 0.000 2.702 94 Y HA 0.369 4.919 4.550 -0.000 0.000 0.336 94 Y C 1.469 177.253 175.900 -0.192 0.000 1.235 94 Y CA 2.016 60.024 58.100 -0.153 0.000 1.492 94 Y CB 0.839 39.328 38.460 0.047 0.000 1.308 94 Y HN 1.034 nan 8.280 nan 0.000 0.589 95 G N 4.121 112.385 108.800 -0.892 0.000 2.328 95 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.256 95 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.256 95 G C 0.881 175.577 174.900 -0.339 0.000 1.014 95 G CA 0.911 45.683 45.100 -0.546 0.000 0.620 95 G HN 0.674 nan 8.290 nan 0.000 0.530 96 I N -0.045 120.315 120.570 -0.350 0.000 2.900 96 I HA 0.485 4.655 4.170 -0.000 0.000 0.251 96 I C 2.022 177.960 176.117 -0.299 0.000 1.102 96 I CA 1.370 62.510 61.300 -0.266 0.000 1.457 96 I CB 0.071 37.937 38.000 -0.222 0.000 1.285 96 I HN 0.996 nan 8.210 nan 0.000 0.459 97 G N 0.758 109.242 108.800 -0.527 0.000 2.659 97 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 97 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 97 G C -0.281 174.415 174.900 -0.339 0.000 1.191 97 G CA -0.290 44.526 45.100 -0.473 0.000 1.141 97 G HN 0.571 nan 8.290 nan 0.000 0.581 98 A N 0.544 123.340 122.820 -0.039 0.000 2.488 98 A HA 0.624 4.944 4.320 -0.000 0.000 0.249 98 A C 0.366 177.935 177.584 -0.025 0.000 1.083 98 A CA 1.648 53.708 52.037 0.038 0.000 0.768 98 A CB 0.266 19.308 19.000 0.070 0.000 1.017 98 A HN 1.399 nan 8.150 nan 0.000 0.496 99 K N 4.201 124.597 120.400 -0.007 0.000 2.656 99 K HA 0.396 4.716 4.320 -0.000 0.000 0.253 99 K C -3.027 173.578 176.600 0.008 0.000 1.002 99 K CA -1.538 54.738 56.287 -0.018 0.000 0.880 99 K CB 1.806 34.275 32.500 -0.051 0.000 1.232 99 K HN 0.444 nan 8.250 nan 0.000 0.456 100 P HA -0.004 nan 4.420 nan 0.000 0.267 100 P C -2.182 175.126 177.300 0.012 0.000 1.201 100 P CA -0.920 62.185 63.100 0.008 0.000 0.775 100 P CB 0.203 31.912 31.700 0.015 0.000 0.854 101 P HA -0.070 nan 4.420 nan 0.000 0.234 101 P C 1.231 178.541 177.300 0.017 0.000 1.167 101 P CA 1.227 64.329 63.100 0.004 0.000 0.763 101 P CB -0.368 31.328 31.700 -0.006 0.000 0.835 102 G N -0.534 108.280 108.800 0.022 0.000 2.939 102 G HA2 0.001 3.961 3.960 -0.000 0.000 0.210 102 G HA3 0.001 3.961 3.960 -0.000 0.000 0.210 102 G C 0.506 175.432 174.900 0.043 0.000 1.160 102 G CA 0.019 45.136 45.100 0.029 0.000 0.770 102 G HN 0.195 nan 8.290 nan 0.000 0.543 103 S N 0.029 115.760 115.700 0.051 0.000 2.560 103 S HA 0.248 4.718 4.470 -0.000 0.000 0.284 103 S C 0.217 174.868 174.600 0.085 0.000 1.327 103 S CA -0.356 57.887 58.200 0.072 0.000 1.055 103 S CB 1.989 65.236 63.200 0.078 0.000 0.868 103 S HN 0.009 nan 8.310 nan 0.000 0.506 104 V N 4.116 124.090 119.914 0.101 0.000 2.432 104 V HA 0.157 4.277 4.120 -0.000 0.000 0.271 104 V C 0.593 176.770 176.094 0.137 0.000 1.046 104 V CA -0.151 62.211 62.300 0.103 0.000 0.945 104 V CB 0.496 32.392 31.823 0.122 0.000 0.992 104 V HN 0.831 nan 8.190 nan 0.000 0.471 105 I N 1.836 122.485 120.570 0.130 0.000 4.240 105 I HA 0.419 4.589 4.170 -0.000 0.000 0.331 105 I C 1.811 177.992 176.117 0.107 0.000 1.381 105 I CA 0.491 61.901 61.300 0.182 0.000 1.136 105 I CB -0.210 37.987 38.000 0.330 0.000 1.137 105 I HN 0.429 nan 8.210 nan 0.000 0.411 106 G N 0.485 109.268 108.800 -0.029 0.000 2.471 106 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 106 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 106 G C 1.287 176.041 174.900 -0.245 0.000 1.125 106 G CA 1.049 46.046 45.100 -0.171 0.000 0.775 106 G HN 0.545 nan 8.290 nan 0.000 0.548 107 H N -1.852 117.196 119.070 -0.037 0.000 2.333 107 H HA -0.025 4.531 4.556 -0.000 0.000 0.302 107 H C 2.134 177.440 175.328 -0.038 0.000 1.075 107 H CA 1.385 57.363 56.048 -0.116 0.000 1.348 107 H CB -0.182 29.572 29.762 -0.012 0.000 1.393 107 H HN 0.363 nan 8.280 nan 0.000 0.509 108 Y N 1.978 122.317 120.300 0.065 0.000 2.128 108 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 108 Y C 2.626 178.475 175.900 -0.085 0.000 1.154 108 Y CA 1.909 59.977 58.100 -0.052 0.000 1.149 108 Y CB -0.873 37.442 38.460 -0.241 0.000 0.976 108 Y HN 0.259 nan 8.280 nan 0.000 0.505 109 T N -2.149 112.114 114.554 -0.484 0.000 2.962 109 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 109 T C 1.718 176.304 174.700 -0.190 0.000 1.088 109 T CA 1.223 63.048 62.100 -0.459 0.000 1.127 109 T CB -0.454 68.336 68.868 -0.129 0.000 0.883 109 T HN 0.346 nan 8.240 nan 0.000 0.493 110 Q N 0.716 120.338 119.800 -0.296 0.000 2.181 110 Q HA -0.015 4.325 4.340 -0.000 0.000 0.205 110 Q C 1.977 177.817 176.000 -0.266 0.000 0.980 110 Q CA 1.466 56.993 55.803 -0.460 0.000 0.862 110 Q CB -0.566 27.670 28.738 -0.837 0.000 0.905 110 Q HN 0.524 nan 8.270 nan 0.000 0.429 111 V N -1.419 118.447 119.914 -0.079 0.000 3.013 111 V HA 0.032 4.152 4.120 -0.000 0.000 0.238 111 V C 1.298 177.558 176.094 0.277 0.000 1.161 111 V CA 0.897 63.315 62.300 0.196 0.000 1.170 111 V CB 1.022 33.027 31.823 0.303 0.000 0.917 111 V HN 0.328 nan 8.190 nan 0.000 0.478 112 V N -2.881 117.095 119.914 0.103 0.000 3.421 112 V HA 0.222 4.342 4.120 -0.000 0.000 0.316 112 V C 0.488 176.712 176.094 0.216 0.000 1.347 112 V CA -0.677 61.715 62.300 0.153 0.000 1.183 112 V CB -0.572 31.325 31.823 0.122 0.000 1.092 112 V HN 0.532 nan 8.190 nan 0.000 0.433 113 W N 2.441 123.741 121.300 -0.000 0.000 2.381 113 W HA 0.161 4.821 4.660 -0.000 0.000 0.321 113 W C 1.373 177.941 176.519 0.081 0.000 1.407 113 W CA -0.049 57.314 57.345 0.030 0.000 1.274 113 W CB 0.729 30.129 29.460 -0.101 0.000 1.310 113 W HN 0.706 nan 8.180 nan 0.000 0.551 114 Y N 4.116 124.222 120.300 -0.323 0.000 2.224 114 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 114 Y C 1.823 177.732 175.900 0.016 0.000 1.146 114 Y CA 1.956 59.986 58.100 -0.116 0.000 1.182 114 Y CB -0.562 37.805 38.460 -0.154 0.000 0.983 114 Y HN 0.280 nan 8.280 nan 0.000 0.524 115 K N 0.996 120.776 120.400 -1.033 0.000 2.426 115 K HA 0.190 4.510 4.320 -0.000 0.000 0.193 115 K C -0.104 176.520 176.600 0.039 0.000 1.028 115 K CA 0.198 56.145 56.287 -0.568 0.000 1.047 115 K CB -0.115 31.924 32.500 -0.767 0.000 0.821 115 K HN 0.202 nan 8.250 nan 0.000 0.513 116 S N 1.535 117.326 115.700 0.152 0.000 2.485 116 S HA 0.105 4.575 4.470 -0.000 0.000 0.312 116 S C -0.184 174.478 174.600 0.103 0.000 1.102 116 S CA -0.628 57.641 58.200 0.116 0.000 1.066 116 S CB -0.111 63.205 63.200 0.194 0.000 1.102 116 S HN 0.423 nan 8.310 nan 0.000 0.519 117 Y N 1.615 121.923 120.300 0.014 0.000 2.481 117 Y HA 0.556 5.106 4.550 -0.000 0.000 0.247 117 Y C -0.163 175.713 175.900 -0.039 0.000 1.151 117 Y CA -0.706 57.394 58.100 -0.001 0.000 1.238 117 Y CB 0.054 38.512 38.460 -0.002 0.000 1.179 117 Y HN 0.282 nan 8.280 nan 0.000 0.524 118 L N 2.667 123.633 121.223 -0.429 0.000 2.329 118 L HA 0.579 4.919 4.340 -0.000 0.000 0.279 118 L C -0.896 175.748 176.870 -0.376 0.000 1.014 118 L CA -0.892 53.731 54.840 -0.363 0.000 0.814 118 L CB 2.566 44.356 42.059 -0.449 0.000 1.257 118 L HN 0.206 nan 8.230 nan 0.000 0.424 119 I N 1.431 121.731 120.570 -0.451 0.000 2.569 119 I HA 0.694 4.864 4.170 -0.000 0.000 0.290 119 I C -0.643 174.895 176.117 -0.964 0.000 1.088 119 I CA -0.196 60.702 61.300 -0.670 0.000 1.047 119 I CB 2.165 39.741 38.000 -0.707 0.000 1.237 119 I HN 0.653 nan 8.210 nan 0.000 0.421 120 G N 6.216 114.444 108.800 -0.953 0.000 2.643 120 G HA2 0.657 4.617 3.960 -0.000 0.000 0.305 120 G HA3 0.657 4.617 3.960 -0.000 0.000 0.305 120 G C -1.495 173.013 174.900 -0.652 0.000 1.387 120 G CA -0.327 44.053 45.100 -1.199 0.000 0.982 120 G HN 0.706 nan 8.290 nan 0.000 0.501 121 c N 0.365 118.680 118.600 -0.476 0.000 2.971 121 c HA 1.025 5.595 4.570 -0.000 0.000 0.310 121 c C 0.189 174.455 174.090 0.294 0.000 1.285 121 c CA -0.415 55.913 56.329 -0.002 0.000 1.593 121 c CB 1.410 43.834 42.510 -0.143 0.000 2.076 121 c HN 1.295 nan 8.230 nan 0.000 0.472 122 A N 1.008 124.094 122.820 0.444 0.000 2.577 122 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 122 A C -0.611 177.327 177.584 0.591 0.000 1.060 122 A CA -0.098 52.233 52.037 0.490 0.000 0.697 122 A CB 1.056 20.243 19.000 0.313 0.000 1.281 122 A HN 1.470 nan 8.150 nan 0.000 0.402 123 S N 0.711 116.677 115.700 0.443 0.000 2.638 123 S HA 0.931 5.401 4.470 -0.000 0.000 0.298 123 S C -0.155 174.409 174.600 -0.061 0.000 1.111 123 S CA -0.063 58.134 58.200 -0.004 0.000 1.027 123 S CB 1.897 64.819 63.200 -0.463 0.000 1.064 123 S HN 2.347 nan 8.310 nan 0.000 0.525 124 A N 1.428 124.157 122.820 -0.153 0.000 2.398 124 A HA 0.634 4.954 4.320 -0.000 0.000 0.301 124 A C -0.556 176.945 177.584 -0.139 0.000 1.041 124 A CA -0.871 51.103 52.037 -0.106 0.000 0.711 124 A CB 1.184 20.139 19.000 -0.075 0.000 1.240 124 A HN 0.899 nan 8.150 nan 0.000 0.420 125 K N 2.443 122.782 120.400 -0.101 0.000 2.292 125 K HA 0.280 4.600 4.320 -0.000 0.000 0.290 125 K C 0.250 176.705 176.600 -0.241 0.000 1.083 125 K CA -0.446 55.722 56.287 -0.198 0.000 0.918 125 K CB 0.038 32.503 32.500 -0.059 0.000 1.089 125 K HN 0.711 nan 8.250 nan 0.000 0.473 126 c N 2.275 120.694 118.600 -0.301 0.000 2.492 126 c HA 0.031 4.601 4.570 -0.000 0.000 0.279 126 c C 1.022 174.976 174.090 -0.227 0.000 1.335 126 c CA 0.276 56.474 56.329 -0.219 0.000 1.734 126 c CB -0.879 41.519 42.510 -0.187 0.000 2.027 126 c HN 0.931 nan 8.230 nan 0.000 0.496 127 S N -0.948 114.550 115.700 -0.337 0.000 2.672 127 S HA 0.310 4.780 4.470 -0.000 0.000 0.271 127 S C 0.575 174.946 174.600 -0.382 0.000 1.171 127 S CA 0.358 58.396 58.200 -0.270 0.000 0.817 127 S CB 0.780 63.871 63.200 -0.181 0.000 1.150 127 S HN 0.364 nan 8.310 nan 0.000 0.478 128 S N 0.552 116.138 115.700 -0.190 0.000 2.442 128 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 128 S C 1.361 175.940 174.600 -0.035 0.000 1.007 128 S CA 1.283 59.438 58.200 -0.076 0.000 0.965 128 S CB -0.873 62.325 63.200 -0.005 0.000 0.773 128 S HN 1.593 nan 8.310 nan 0.000 0.504 129 S N -0.175 115.455 115.700 -0.118 0.000 2.602 129 S HA 0.426 4.896 4.470 -0.000 0.000 0.240 129 S C -0.098 174.439 174.600 -0.104 0.000 0.992 129 S CA -0.744 57.429 58.200 -0.045 0.000 0.971 129 S CB -0.122 63.056 63.200 -0.037 0.000 0.855 129 S HN 0.495 nan 8.310 nan 0.000 0.481 130 K N 0.685 120.894 120.400 -0.319 0.000 2.731 130 K HA 0.355 4.675 4.320 -0.000 0.000 0.257 130 K C -2.206 174.106 176.600 -0.479 0.000 1.032 130 K CA -0.414 55.712 56.287 -0.268 0.000 0.983 130 K CB 0.924 33.301 32.500 -0.205 0.000 1.248 130 K HN 0.260 nan 8.250 nan 0.000 0.484 131 Y N 3.388 123.689 120.300 0.003 0.000 2.341 131 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 131 Y C -0.596 175.330 175.900 0.044 0.000 0.965 131 Y CA -1.070 57.030 58.100 0.000 0.000 1.108 131 Y CB 1.743 40.286 38.460 0.138 0.000 1.180 131 Y HN 0.403 nan 8.280 nan 0.000 0.458 132 L N 4.935 126.150 121.223 -0.013 0.000 2.343 132 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 132 L C -2.005 174.876 176.870 0.017 0.000 0.996 132 L CA -1.065 53.837 54.840 0.103 0.000 0.831 132 L CB 0.441 42.537 42.059 0.061 0.000 1.232 132 L HN 0.444 nan 8.230 nan 0.000 0.413 133 Y N 4.249 124.717 120.300 0.279 0.000 2.335 133 Y HA 0.710 5.260 4.550 -0.000 0.000 0.338 133 Y C -0.322 175.964 175.900 0.642 0.000 0.977 133 Y CA -0.922 57.371 58.100 0.322 0.000 1.114 133 Y CB 2.081 40.547 38.460 0.011 0.000 1.182 133 Y HN 0.268 nan 8.280 nan 0.000 0.463 134 V N 3.341 123.768 119.914 0.856 0.000 2.482 134 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 134 V C -0.753 175.730 176.094 0.649 0.000 1.026 134 V CA -0.876 61.854 62.300 0.717 0.000 0.856 134 V CB 1.426 33.572 31.823 0.539 0.000 1.001 134 V HN 0.888 nan 8.190 nan 0.000 0.424 135 c N 4.724 123.669 118.600 0.574 0.000 2.355 135 c HA 0.644 5.214 4.570 -0.000 0.000 0.332 135 c C 0.128 174.218 174.090 0.001 0.000 1.255 135 c CA -0.674 55.763 56.329 0.181 0.000 1.792 135 c CB 1.120 43.727 42.510 0.161 0.000 2.300 135 c HN 0.856 nan 8.230 nan 0.000 0.515 136 Q N 1.301 120.974 119.800 -0.212 0.000 2.309 136 Q HA 0.543 4.883 4.340 -0.000 0.000 0.264 136 Q C -1.761 173.997 176.000 -0.403 0.000 1.008 136 Q CA -0.475 55.233 55.803 -0.158 0.000 0.853 136 Q CB 2.216 30.887 28.738 -0.111 0.000 1.314 136 Q HN 0.679 nan 8.270 nan 0.000 0.448 137 Y N 0.288 120.469 120.300 -0.199 0.000 2.350 137 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 137 Y C -0.582 175.171 175.900 -0.245 0.000 0.961 137 Y CA -0.845 57.120 58.100 -0.225 0.000 1.100 137 Y CB 1.482 39.826 38.460 -0.193 0.000 1.179 137 Y HN 0.590 nan 8.280 nan 0.000 0.454 138 c N 5.166 123.657 118.600 -0.182 0.000 2.396 138 c HA 0.563 5.133 4.570 -0.000 0.000 0.321 138 c C -2.458 171.389 174.090 -0.406 0.000 1.233 138 c CA -1.936 54.239 56.329 -0.256 0.000 1.440 138 c CB 1.757 44.099 42.510 -0.279 0.000 2.110 138 c HN 0.510 nan 8.230 nan 0.000 0.473 139 P HA 0.286 nan 4.420 nan 0.000 0.274 139 P C -0.145 177.075 177.300 -0.133 0.000 1.231 139 P CA 0.322 63.329 63.100 -0.156 0.000 0.790 139 P CB 0.653 32.306 31.700 -0.079 0.000 0.951 140 A N 2.344 125.065 122.820 -0.166 0.000 2.587 140 A HA 0.396 4.716 4.320 -0.000 0.000 0.233 140 A C 1.069 178.387 177.584 -0.443 0.000 1.049 140 A CA 0.831 52.712 52.037 -0.259 0.000 0.754 140 A CB -0.840 18.006 19.000 -0.257 0.000 0.977 140 A HN 0.676 nan 8.150 nan 0.000 0.509 141 G N -0.102 108.228 108.800 -0.783 0.000 2.736 141 G HA2 0.441 4.401 3.960 -0.000 0.000 0.229 141 G HA3 0.441 4.401 3.960 -0.000 0.000 0.229 141 G C -0.005 173.967 174.900 -1.546 0.000 1.380 141 G CA -0.130 43.840 45.100 -1.883 0.000 1.040 141 G HN 1.042 nan 8.290 nan 0.000 0.568 142 N N -1.467 115.956 118.700 -2.129 0.000 2.738 142 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 142 N C -0.443 174.718 175.510 -0.581 0.000 1.047 142 N CA 0.336 52.779 53.050 -1.010 0.000 0.707 142 N CB -1.170 36.960 38.487 -0.594 0.000 0.937 142 N HN 0.289 nan 8.380 nan 0.000 0.545 143 I N 0.731 121.006 120.570 -0.492 0.000 2.533 143 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 143 I C 1.562 177.697 176.117 0.030 0.000 1.109 143 I CA -0.113 61.137 61.300 -0.083 0.000 1.412 143 I CB 0.418 38.510 38.000 0.154 0.000 1.396 143 I HN 0.077 nan 8.210 nan 0.000 0.543 144 R N 5.056 125.549 120.500 -0.012 0.000 2.484 144 R HA 0.319 4.659 4.340 -0.000 0.000 0.293 144 R C 0.964 177.289 176.300 0.043 0.000 1.023 144 R CA 1.145 57.249 56.100 0.006 0.000 1.037 144 R CB -0.079 30.210 30.300 -0.019 0.000 0.951 144 R HN 0.954 nan 8.270 nan 0.000 0.418 145 G N 2.118 110.948 108.800 0.049 0.000 2.799 145 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.200 145 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.200 145 G C 0.347 175.283 174.900 0.061 0.000 1.206 145 G CA 0.138 45.266 45.100 0.046 0.000 0.827 145 G HN 0.644 nan 8.290 nan 0.000 0.511 146 S N 0.342 116.125 115.700 0.138 0.000 2.568 146 S HA 0.463 4.933 4.470 -0.000 0.000 0.232 146 S C 1.789 176.546 174.600 0.261 0.000 0.975 146 S CA 0.554 58.846 58.200 0.153 0.000 0.949 146 S CB 0.573 63.878 63.200 0.174 0.000 0.829 146 S HN 0.593 nan 8.310 nan 0.000 0.479 147 I N 1.683 122.408 120.570 0.258 0.000 2.454 147 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 147 I C 2.328 178.615 176.117 0.284 0.000 1.156 147 I CA 1.229 62.710 61.300 0.301 0.000 1.433 147 I CB -0.197 37.893 38.000 0.150 0.000 1.082 147 I HN 0.458 nan 8.210 nan 0.000 0.432 148 A N -0.528 122.367 122.820 0.125 0.000 2.169 148 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 148 A C 1.211 178.678 177.584 -0.195 0.000 1.153 148 A CA 1.184 53.221 52.037 0.001 0.000 0.756 148 A CB -0.504 18.395 19.000 -0.168 0.000 0.813 148 A HN 0.487 nan 8.150 nan 0.000 0.471 149 T N -2.943 111.490 114.554 -0.202 0.000 3.410 149 T HA 0.413 4.763 4.350 -0.000 0.000 0.328 149 T C -2.071 172.500 174.700 -0.215 0.000 1.567 149 T CA -1.292 60.574 62.100 -0.390 0.000 1.626 149 T CB 1.332 69.953 68.868 -0.412 0.000 0.939 149 T HN 0.116 nan 8.240 nan 0.000 0.656 150 P HA 0.033 nan 4.420 nan 0.000 0.230 150 P C -0.259 176.809 177.300 -0.387 0.000 1.158 150 P CA 0.553 63.466 63.100 -0.312 0.000 0.769 150 P CB -0.317 31.431 31.700 0.080 0.000 0.807 151 Y N -2.396 117.857 120.300 -0.079 0.000 2.553 151 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 151 Y C -0.001 175.860 175.900 -0.065 0.000 1.019 151 Y CA -2.788 55.233 58.100 -0.132 0.000 1.032 151 Y CB 0.588 39.034 38.460 -0.024 0.000 1.284 151 Y HN -0.417 nan 8.280 nan 0.000 0.466 152 K N 1.963 122.318 120.400 -0.074 0.000 2.416 152 K HA 0.310 4.630 4.320 -0.000 0.000 0.283 152 K C -0.003 176.697 176.600 0.167 0.000 1.037 152 K CA 0.132 56.416 56.287 -0.005 0.000 0.995 152 K CB 0.469 32.891 32.500 -0.131 0.000 0.938 152 K HN 0.850 nan 8.250 nan 0.000 0.475 153 S N 2.881 118.666 115.700 0.143 0.000 2.565 153 S HA 0.774 5.244 4.470 -0.000 0.000 0.274 153 S C 0.223 174.841 174.600 0.031 0.000 1.309 153 S CA 0.194 58.432 58.200 0.062 0.000 1.043 153 S CB 1.074 64.155 63.200 -0.198 0.000 0.939 153 S HN 0.953 nan 8.310 nan 0.000 0.504 154 G N 1.785 110.592 108.800 0.012 0.000 2.337 154 G HA2 0.366 4.326 3.960 -0.000 0.000 0.298 154 G HA3 0.366 4.326 3.960 -0.000 0.000 0.298 154 G C -3.627 171.265 174.900 -0.013 0.000 1.335 154 G CA -1.020 44.079 45.100 -0.003 0.000 0.875 154 G HN 0.591 nan 8.290 nan 0.000 0.579 155 P HA 0.196 nan 4.420 nan 0.000 0.259 155 P C -2.278 175.009 177.300 -0.022 0.000 1.163 155 P CA -0.131 62.960 63.100 -0.015 0.000 0.760 155 P CB -0.041 31.653 31.700 -0.010 0.000 0.762 156 P HA -0.174 nan 4.420 nan 0.000 0.259 156 P C 0.064 177.350 177.300 -0.023 0.000 1.163 156 P CA 0.717 63.797 63.100 -0.034 0.000 0.760 156 P CB -0.315 31.366 31.700 -0.030 0.000 0.762 157 c N 2.364 120.949 118.600 -0.024 0.000 4.331 157 c HA -0.193 4.377 4.570 -0.000 0.000 0.293 157 c C 2.117 176.201 174.090 -0.010 0.000 1.436 157 c CA 0.647 56.968 56.329 -0.014 0.000 1.993 157 c CB -2.749 39.755 42.510 -0.009 0.000 1.266 157 c HN 0.731 nan 8.230 nan 0.000 0.795 158 A N -0.224 122.588 122.820 -0.013 0.000 2.070 158 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 158 A C 1.620 179.199 177.584 -0.008 0.000 1.159 158 A CA 2.217 54.248 52.037 -0.010 0.000 0.656 158 A CB -0.216 18.778 19.000 -0.011 0.000 0.800 158 A HN 0.694 nan 8.150 nan 0.000 0.453 159 D N -1.442 118.952 120.400 -0.010 0.000 2.339 159 D HA 0.080 4.720 4.640 -0.000 0.000 0.217 159 D C 0.668 176.970 176.300 0.003 0.000 1.050 159 D CA 0.864 54.860 54.000 -0.006 0.000 0.856 159 D CB -0.047 40.744 40.800 -0.015 0.000 0.922 159 D HN 0.582 nan 8.370 nan 0.000 0.518 160 c N -0.572 118.030 118.600 0.002 0.000 3.465 160 c HA 0.426 4.996 4.570 -0.000 0.000 0.193 160 c C -1.491 172.599 174.090 0.001 0.000 1.515 160 c CA -1.500 54.831 56.329 0.004 0.000 1.340 160 c CB 0.767 43.280 42.510 0.005 0.000 1.928 160 c HN -0.060 nan 8.230 nan 0.000 0.510 161 P HA -0.055 nan 4.420 nan 0.000 0.218 161 P C 1.256 178.556 177.300 -0.000 0.000 1.149 161 P CA 1.535 64.634 63.100 -0.001 0.000 0.817 161 P CB 0.150 31.849 31.700 -0.000 0.000 0.785 162 S N -0.748 114.952 115.700 0.001 0.000 2.548 162 S HA 0.320 4.790 4.470 -0.000 0.000 0.215 162 S C 1.510 176.110 174.600 -0.000 0.000 0.976 162 S CA 0.341 58.542 58.200 0.001 0.000 0.908 162 S CB 0.068 63.270 63.200 0.003 0.000 0.781 162 S HN 0.186 nan 8.310 nan 0.000 0.519 163 A N 0.477 123.296 122.820 -0.001 0.000 2.705 163 A HA 0.487 4.807 4.320 -0.000 0.000 0.294 163 A C 0.026 177.608 177.584 -0.004 0.000 1.039 163 A CA -0.422 51.612 52.037 -0.004 0.000 1.005 163 A CB -0.365 18.630 19.000 -0.008 0.000 1.192 163 A HN 0.431 nan 8.150 nan 0.000 0.513 164 c N 0.795 119.394 118.600 -0.002 0.000 2.341 164 c HA 0.766 5.336 4.570 -0.000 0.000 0.338 164 c C -0.477 173.612 174.090 -0.001 0.000 1.257 164 c CA -0.095 56.233 56.329 -0.002 0.000 1.883 164 c CB 0.610 43.118 42.510 -0.003 0.000 2.334 164 c HN 0.447 nan 8.230 nan 0.000 0.524 165 V N 7.237 127.152 119.914 0.001 0.000 2.524 165 V HA 0.456 4.576 4.120 -0.000 0.000 0.297 165 V C -0.340 175.756 176.094 0.003 0.000 1.035 165 V CA -0.671 61.631 62.300 0.003 0.000 0.867 165 V CB 1.420 33.247 31.823 0.006 0.000 1.004 165 V HN 0.972 nan 8.190 nan 0.000 0.426 166 N N 4.724 123.424 118.700 0.001 0.000 2.688 166 N HA -0.187 4.553 4.740 -0.000 0.000 0.258 166 N C 0.479 175.986 175.510 -0.004 0.000 1.016 166 N CA 1.148 54.198 53.050 -0.000 0.000 0.747 166 N CB -0.535 37.954 38.487 0.003 0.000 0.895 166 N HN 1.008 nan 8.380 nan 0.000 0.543 167 K N -2.261 118.134 120.400 -0.009 0.000 3.129 167 K HA -0.213 4.107 4.320 -0.000 0.000 0.273 167 K C -0.311 176.279 176.600 -0.017 0.000 1.123 167 K CA 0.873 57.149 56.287 -0.018 0.000 0.800 167 K CB -1.337 31.146 32.500 -0.027 0.000 1.238 167 K HN 0.494 nan 8.250 nan 0.000 0.492 168 L N 0.020 121.241 121.223 -0.003 0.000 2.455 168 L HA 0.357 4.697 4.340 -0.000 0.000 0.264 168 L C 0.118 176.994 176.870 0.010 0.000 0.968 168 L CA -1.026 53.819 54.840 0.008 0.000 0.827 168 L CB 2.231 44.304 42.059 0.023 0.000 1.317 168 L HN 0.033 nan 8.230 nan 0.000 0.407 169 c N 0.529 119.139 118.600 0.016 0.000 2.459 169 c HA 0.497 5.067 4.570 -0.000 0.000 0.374 169 c C 1.346 175.434 174.090 -0.002 0.000 1.241 169 c CA -0.255 56.079 56.329 0.008 0.000 2.352 169 c CB 0.926 43.446 42.510 0.017 0.000 2.490 169 c HN 0.895 nan 8.230 nan 0.000 0.583 170 T N -1.730 112.812 114.554 -0.020 0.000 3.288 170 T HA 0.123 4.473 4.350 -0.000 0.000 0.293 170 T C -0.010 174.645 174.700 -0.075 0.000 1.008 170 T CA -0.305 61.772 62.100 -0.038 0.000 0.929 170 T CB -0.613 68.244 68.868 -0.018 0.000 1.152 170 T HN 0.782 nan 8.240 nan 0.000 0.517 171 N N 0.975 119.623 118.700 -0.086 0.000 2.696 171 N HA 0.269 5.009 4.740 -0.000 0.000 0.308 171 N C -3.284 172.140 175.510 -0.144 0.000 1.915 171 N CA -1.644 51.349 53.050 -0.096 0.000 0.906 171 N CB 0.861 39.322 38.487 -0.044 0.000 1.284 171 N HN 0.228 nan 8.380 nan 0.000 0.488 172 P HA 0.006 nan 4.420 nan 0.000 0.271 172 P C 0.295 177.457 177.300 -0.230 0.000 1.216 172 P CA -0.286 62.575 63.100 -0.398 0.000 0.771 172 P CB 0.987 31.971 31.700 -1.195 0.000 0.864 173 c N 5.154 123.693 118.600 -0.100 0.000 2.624 173 c HA 0.133 4.703 4.570 -0.000 0.000 0.397 173 c C 1.532 175.621 174.090 -0.001 0.000 1.331 173 c CA -0.017 56.291 56.329 -0.034 0.000 1.716 173 c CB -1.497 41.018 42.510 0.009 0.000 2.452 173 c HN 0.526 nan 8.230 nan 0.000 0.586 174 K N 3.664 124.066 120.400 0.003 0.000 2.374 174 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 174 K C 0.819 177.450 176.600 0.051 0.000 1.023 174 K CA -0.067 56.255 56.287 0.058 0.000 1.103 174 K CB 0.312 32.840 32.500 0.046 0.000 0.848 174 K HN 0.670 nan 8.250 nan 0.000 0.528 175 R N 1.019 121.542 120.500 0.037 0.000 2.637 175 R HA 0.187 4.527 4.340 -0.000 0.000 0.269 175 R C -0.131 176.194 176.300 0.042 0.000 1.089 175 R CA 0.032 56.156 56.100 0.040 0.000 1.177 175 R CB 0.486 30.815 30.300 0.049 0.000 1.091 175 R HN -0.007 nan 8.270 nan 0.000 0.540 176 N N 1.028 119.747 118.700 0.031 0.000 2.371 176 N HA 0.183 4.923 4.740 -0.000 0.000 0.291 176 N C -1.457 174.054 175.510 0.003 0.000 1.053 176 N CA -0.624 52.438 53.050 0.020 0.000 0.870 176 N CB 1.610 40.102 38.487 0.007 0.000 1.503 176 N HN 0.436 nan 8.380 nan 0.000 0.485 177 N N 1.096 119.801 118.700 0.008 0.000 2.492 177 N HA 0.033 4.773 4.740 -0.000 0.000 0.262 177 N C 0.431 175.899 175.510 -0.071 0.000 1.202 177 N CA 0.139 53.185 53.050 -0.006 0.000 0.926 177 N CB 0.880 39.391 38.487 0.040 0.000 1.078 177 N HN 0.441 nan 8.380 nan 0.000 0.454 178 D N 0.596 120.882 120.400 -0.191 0.000 2.277 178 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 178 D C -0.276 175.714 176.300 -0.516 0.000 0.962 178 D CA 1.195 54.928 54.000 -0.445 0.000 0.865 178 D CB 0.101 40.455 40.800 -0.744 0.000 0.939 178 D HN 0.354 nan 8.370 nan 0.000 0.510 179 F N -0.473 119.514 119.950 0.061 0.000 2.551 179 F HA 0.205 4.732 4.527 -0.000 0.000 0.316 179 F C 1.427 177.258 175.800 0.052 0.000 1.089 179 F CA -1.436 56.600 58.000 0.060 0.000 0.915 179 F CB 1.721 40.774 39.000 0.089 0.000 1.186 179 F HN -0.303 nan 8.300 nan 0.000 0.456 180 S N 0.077 115.935 115.700 0.262 0.000 2.447 180 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 180 S C 0.870 175.554 174.600 0.139 0.000 1.006 180 S CA 1.144 59.439 58.200 0.159 0.000 0.957 180 S CB -0.949 62.322 63.200 0.119 0.000 0.773 180 S HN 0.803 nan 8.310 nan 0.000 0.507 181 N N -0.386 118.405 118.700 0.152 0.000 2.313 181 N HA 0.180 4.920 4.740 -0.000 0.000 0.207 181 N C 1.085 176.662 175.510 0.112 0.000 1.141 181 N CA 0.010 53.118 53.050 0.097 0.000 0.830 181 N CB -0.331 38.180 38.487 0.039 0.000 1.008 181 N HN 0.216 nan 8.380 nan 0.000 0.481 182 c N 0.675 119.367 118.600 0.154 0.000 2.422 182 c HA -0.044 4.526 4.570 -0.000 0.000 0.279 182 c C 2.599 176.717 174.090 0.047 0.000 1.305 182 c CA 0.677 57.080 56.329 0.123 0.000 1.757 182 c CB -0.917 41.667 42.510 0.123 0.000 1.962 182 c HN 0.595 nan 8.230 nan 0.000 0.499 183 K N 1.221 121.649 120.400 0.046 0.000 2.097 183 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 183 K C 2.139 178.742 176.600 0.004 0.000 1.049 183 K CA 1.959 58.258 56.287 0.020 0.000 0.933 183 K CB -0.098 32.420 32.500 0.030 0.000 0.717 183 K HN 0.633 nan 8.250 nan 0.000 0.442 184 S N 0.161 115.869 115.700 0.013 0.000 2.458 184 S HA -0.008 4.462 4.470 -0.000 0.000 0.223 184 S C 2.026 176.620 174.600 -0.010 0.000 1.019 184 S CA 0.165 58.366 58.200 0.002 0.000 0.937 184 S CB -0.333 62.872 63.200 0.008 0.000 0.788 184 S HN 0.243 nan 8.310 nan 0.000 0.511 185 L N 1.629 122.850 121.223 -0.004 0.000 1.989 185 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 185 L C 3.234 180.046 176.870 -0.096 0.000 1.071 185 L CA 1.527 56.343 54.840 -0.039 0.000 0.749 185 L CB -0.864 41.186 42.059 -0.016 0.000 0.890 185 L HN 0.481 nan 8.230 nan 0.000 0.431 186 A N -0.265 122.502 122.820 -0.089 0.000 1.933 186 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 186 A C 2.325 179.858 177.584 -0.086 0.000 1.175 186 A CA 1.736 53.704 52.037 -0.116 0.000 0.628 186 A CB -0.341 18.594 19.000 -0.108 0.000 0.814 186 A HN 0.328 nan 8.150 nan 0.000 0.444 187 K N -0.214 120.153 120.400 -0.055 0.000 2.001 187 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 187 K C 2.145 178.720 176.600 -0.042 0.000 1.048 187 K CA 1.562 57.825 56.287 -0.040 0.000 0.932 187 K CB -0.195 32.291 32.500 -0.024 0.000 0.715 187 K HN 0.383 nan 8.250 nan 0.000 0.437 188 K N 0.602 120.978 120.400 -0.040 0.000 2.001 188 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 188 K C 2.285 178.856 176.600 -0.048 0.000 1.050 188 K CA 2.150 58.416 56.287 -0.035 0.000 0.934 188 K CB -0.218 32.266 32.500 -0.026 0.000 0.718 188 K HN 0.197 nan 8.250 nan 0.000 0.443 189 S N 0.260 115.914 115.700 -0.078 0.000 2.527 189 S HA 0.032 4.502 4.470 -0.000 0.000 0.222 189 S C 0.311 174.857 174.600 -0.091 0.000 0.985 189 S CA 0.316 58.457 58.200 -0.098 0.000 0.921 189 S CB -0.075 63.023 63.200 -0.171 0.000 0.772 189 S HN 0.240 nan 8.310 nan 0.000 0.529 190 K N -0.547 119.805 120.400 -0.080 0.000 3.088 190 K HA -0.186 4.134 4.320 -0.000 0.000 0.273 190 K C 0.145 176.690 176.600 -0.091 0.000 1.111 190 K CA 0.389 56.634 56.287 -0.070 0.000 0.803 190 K CB -3.005 29.466 32.500 -0.048 0.000 1.226 190 K HN 0.504 nan 8.250 nan 0.000 0.485 191 c N -0.567 117.950 118.600 -0.138 0.000 4.165 191 c HA -0.197 4.373 4.570 -0.000 0.000 0.299 191 c C 1.795 175.804 174.090 -0.134 0.000 1.445 191 c CA 1.304 57.522 56.329 -0.185 0.000 2.029 191 c CB -1.845 40.524 42.510 -0.235 0.000 1.288 191 c HN 0.652 nan 8.230 nan 0.000 0.752 192 Q N -0.596 119.137 119.800 -0.112 0.000 2.354 192 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 192 Q C 1.155 177.100 176.000 -0.091 0.000 0.933 192 Q CA 0.882 56.642 55.803 -0.072 0.000 0.901 192 Q CB 0.224 28.931 28.738 -0.051 0.000 1.007 192 Q HN 0.764 nan 8.270 nan 0.000 0.495 193 T N 1.393 115.846 114.554 -0.170 0.000 2.851 193 T HA 0.045 4.394 4.350 -0.000 0.000 0.298 193 T C 0.807 175.365 174.700 -0.237 0.000 0.977 193 T CA -0.327 61.636 62.100 -0.228 0.000 1.126 193 T CB 1.047 69.665 68.868 -0.416 0.000 0.916 193 T HN 0.100 nan 8.240 nan 0.000 0.529 194 E N 2.517 122.654 120.200 -0.105 0.000 2.047 194 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 194 E C 2.272 178.886 176.600 0.022 0.000 0.987 194 E CA 1.182 57.579 56.400 -0.005 0.000 0.799 194 E CB -0.098 29.646 29.700 0.074 0.000 0.752 194 E HN 0.916 nan 8.360 nan 0.000 0.449 195 W N 1.020 122.353 121.300 0.055 0.000 2.342 195 W HA -0.113 4.547 4.660 -0.000 0.000 0.297 195 W C 1.707 178.273 176.519 0.078 0.000 1.213 195 W CA 0.575 57.961 57.345 0.067 0.000 1.251 195 W CB -0.968 28.533 29.460 0.068 0.000 1.136 195 W HN -0.063 nan 8.180 nan 0.000 0.526 196 I N 1.732 121.865 120.570 -0.729 0.000 2.315 196 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 196 I C 2.677 178.659 176.117 -0.225 0.000 1.117 196 I CA 1.641 62.569 61.300 -0.620 0.000 1.404 196 I CB -0.540 36.934 38.000 -0.877 0.000 1.071 196 I HN -0.109 nan 8.210 nan 0.000 0.419 197 K N 0.996 121.286 120.400 -0.183 0.000 2.074 197 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 197 K C 2.027 178.696 176.600 0.115 0.000 1.048 197 K CA 1.581 57.834 56.287 -0.055 0.000 0.926 197 K CB -0.064 32.487 32.500 0.085 0.000 0.713 197 K HN 0.303 nan 8.250 nan 0.000 0.444 198 K N -0.070 120.407 120.400 0.127 0.000 2.305 198 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 198 K C 1.675 178.351 176.600 0.128 0.000 1.047 198 K CA 0.734 57.111 56.287 0.150 0.000 0.976 198 K CB 0.237 32.829 32.500 0.153 0.000 0.765 198 K HN -0.113 nan 8.250 nan 0.000 0.474 199 K N -0.374 120.121 120.400 0.158 0.000 2.334 199 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 199 K C 0.422 177.058 176.600 0.060 0.000 1.045 199 K CA 0.464 56.827 56.287 0.125 0.000 1.004 199 K CB 0.716 33.440 32.500 0.373 0.000 0.837 199 K HN 0.002 nan 8.250 nan 0.000 0.510 200 c N 1.859 120.490 118.600 0.052 0.000 2.751 200 c HA 0.300 4.870 4.570 -0.000 0.000 0.248 200 c C -1.688 172.367 174.090 -0.058 0.000 1.710 200 c CA -1.227 55.105 56.329 0.006 0.000 1.676 200 c CB 0.425 42.932 42.510 -0.005 0.000 3.106 200 c HN 0.270 nan 8.230 nan 0.000 0.502 201 P HA -0.166 nan 4.420 nan 0.000 0.216 201 P C 1.625 178.953 177.300 0.046 0.000 1.150 201 P CA 2.177 65.349 63.100 0.120 0.000 0.837 201 P CB 0.270 32.119 31.700 0.249 0.000 0.786 202 A N 0.425 123.259 122.820 0.023 0.000 1.851 202 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 202 A C 2.558 180.108 177.584 -0.058 0.000 1.195 202 A CA 2.530 54.569 52.037 0.004 0.000 0.622 202 A CB -1.673 17.340 19.000 0.021 0.000 0.831 202 A HN 0.181 nan 8.150 nan 0.000 0.444 203 S N -1.482 114.177 115.700 -0.068 0.000 2.419 203 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 203 S C 1.786 176.278 174.600 -0.179 0.000 1.016 203 S CA 1.369 59.517 58.200 -0.086 0.000 0.974 203 S CB -0.558 62.609 63.200 -0.055 0.000 0.786 203 S HN 0.695 nan 8.310 nan 0.000 0.492 204 c N -0.368 118.025 118.600 -0.346 0.000 2.504 204 c HA 0.273 4.843 4.570 -0.000 0.000 0.279 204 c C 1.461 175.133 174.090 -0.696 0.000 1.358 204 c CA -0.029 55.920 56.329 -0.634 0.000 1.747 204 c CB -1.025 40.831 42.510 -1.090 0.000 2.037 204 c HN 0.577 nan 8.230 nan 0.000 0.503 205 F N -1.730 118.097 119.950 -0.205 0.000 2.817 205 F HA 0.284 4.811 4.527 -0.000 0.000 0.333 205 F C 1.001 176.421 175.800 -0.634 0.000 1.085 205 F CA -0.693 57.054 58.000 -0.422 0.000 1.170 205 F CB -0.683 38.207 39.000 -0.184 0.000 1.066 205 F HN -0.045 nan 8.300 nan 0.000 0.564 206 c N 3.303 121.747 118.600 -0.261 0.000 2.400 206 c HA 0.236 4.806 4.570 -0.000 0.000 0.457 206 c C 0.328 174.318 174.090 -0.167 0.000 1.020 206 c CA -0.491 55.733 56.329 -0.175 0.000 1.258 206 c CB -2.291 40.186 42.510 -0.056 0.000 1.532 206 c HN 0.177 nan 8.230 nan 0.000 0.537 207 H N 2.750 121.855 119.070 0.058 0.000 2.646 207 H HA 0.148 4.704 4.556 -0.000 0.000 0.325 207 H C 0.680 176.022 175.328 0.022 0.000 1.075 207 H CA 0.111 56.181 56.048 0.036 0.000 1.421 207 H CB 0.471 30.258 29.762 0.041 0.000 1.461 207 H HN 0.567 nan 8.280 nan 0.000 0.525 208 N N 1.744 120.521 118.700 0.127 0.000 2.740 208 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 208 N C -0.597 174.934 175.510 0.035 0.000 1.062 208 N CA 0.936 54.026 53.050 0.066 0.000 0.704 208 N CB -0.688 37.835 38.487 0.060 0.000 0.968 208 N HN 0.645 nan 8.380 nan 0.000 0.547 209 K N 0.089 120.505 120.400 0.027 0.000 2.498 209 K HA 0.431 4.751 4.320 -0.000 0.000 0.254 209 K C -0.281 176.331 176.600 0.019 0.000 0.933 209 K CA -0.844 55.445 56.287 0.004 0.000 0.806 209 K CB 1.799 34.290 32.500 -0.015 0.000 1.301 209 K HN -0.125 nan 8.250 nan 0.000 0.432 210 I N 4.262 124.846 120.570 0.022 0.000 2.452 210 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 210 I C 0.592 176.774 176.117 0.108 0.000 1.079 210 I CA 0.067 61.417 61.300 0.083 0.000 1.387 210 I CB -0.327 37.746 38.000 0.121 0.000 1.404 210 I HN 0.503 nan 8.210 nan 0.000 0.522 211 I N 0.000 120.656 120.570 0.143 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.386 61.300 0.143 0.000 1.566 211 I CB 0.000 38.054 38.000 0.089 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494