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 1g63_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKSFE DATA SEQUENCE ISSGRYKNNI TMPNIENVLN FVLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.127 176.300 -0.289 0.000 1.140 1 M CA 0.000 55.149 55.300 -0.252 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 Y N 0.509 120.707 120.300 -0.170 0.000 2.511 2 Y HA 0.493 5.037 4.550 -0.010 0.000 0.279 2 Y C 1.402 177.470 175.900 0.280 0.000 1.157 2 Y CA 0.929 59.032 58.100 0.006 0.000 1.300 2 Y CB 0.215 38.594 38.460 -0.136 0.000 1.052 2 Y HN 0.915 nan 8.280 nan 0.000 0.529 3 G N 0.239 109.282 108.800 0.405 0.000 2.440 3 G HA2 -0.123 3.832 3.960 -0.009 0.000 0.684 3 G HA3 -0.123 3.832 3.960 -0.009 0.000 0.684 3 G C -1.145 174.054 174.900 0.498 0.000 1.309 3 G CA -1.368 43.971 45.100 0.399 0.000 0.931 3 G HN 0.031 nan 8.290 nan 0.000 0.612 4 K N -0.387 120.204 120.400 0.318 0.000 2.484 4 K HA 0.322 4.636 4.320 -0.009 0.000 0.280 4 K C 0.170 177.019 176.600 0.415 0.000 1.013 4 K CA 0.154 56.607 56.287 0.276 0.000 1.029 4 K CB 0.957 33.469 32.500 0.021 0.000 0.902 4 K HN 0.555 nan 8.250 nan 0.000 0.481 5 L N 4.508 125.935 121.223 0.339 0.000 2.362 5 L HA 0.430 4.764 4.340 -0.009 0.000 0.275 5 L C -1.546 175.411 176.870 0.145 0.000 0.998 5 L CA -1.202 53.725 54.840 0.146 0.000 0.820 5 L CB 1.211 42.979 42.059 -0.486 0.000 1.270 5 L HN 0.483 nan 8.230 nan 0.000 0.415 6 L N 5.974 127.177 121.223 -0.033 0.000 2.322 6 L HA 0.594 4.929 4.340 -0.009 0.000 0.281 6 L C -1.006 175.766 176.870 -0.164 0.000 1.014 6 L CA -0.064 54.631 54.840 -0.243 0.000 0.815 6 L CB 1.501 43.135 42.059 -0.710 0.000 1.247 6 L HN 0.511 nan 8.230 nan 0.000 0.421 7 I N 4.699 125.173 120.570 -0.160 0.000 2.354 7 I HA 0.287 4.451 4.170 -0.009 0.000 0.292 7 I C -0.736 175.247 176.117 -0.222 0.000 0.989 7 I CA -0.409 60.777 61.300 -0.190 0.000 1.188 7 I CB 1.276 39.137 38.000 -0.231 0.000 1.342 7 I HN 0.563 nan 8.210 nan 0.000 0.457 8 C N 6.576 125.768 119.300 -0.180 0.000 2.225 8 C HA 0.657 5.111 4.460 -0.009 0.000 0.323 8 C C 0.778 175.645 174.990 -0.205 0.000 1.164 8 C CA -0.592 58.320 59.018 -0.177 0.000 1.565 8 C CB -0.312 27.375 27.740 -0.088 0.000 2.124 8 C HN 0.790 nan 8.230 nan 0.000 0.461 9 A N 3.637 126.256 122.820 -0.335 0.000 2.301 9 A HA 0.781 5.095 4.320 -0.009 0.000 0.312 9 A C 0.434 177.962 177.584 -0.092 0.000 1.182 9 A CA -0.153 51.724 52.037 -0.266 0.000 0.826 9 A CB 0.558 19.302 19.000 -0.428 0.000 1.134 9 A HN 0.847 nan 8.150 nan 0.000 0.501 10 T N -1.307 113.203 114.554 -0.073 0.000 2.927 10 T HA 0.639 4.983 4.350 -0.009 0.000 0.286 10 T C 0.415 175.031 174.700 -0.139 0.000 1.040 10 T CA -0.065 62.003 62.100 -0.054 0.000 1.010 10 T CB 1.453 70.293 68.868 -0.047 0.000 1.177 10 T HN 1.442 nan 8.240 nan 0.000 0.546 11 A N 1.475 124.190 122.820 -0.175 0.000 3.004 11 A HA 0.440 4.755 4.320 -0.009 0.000 0.254 11 A C 0.826 178.092 177.584 -0.530 0.000 1.857 11 A CA -0.269 51.504 52.037 -0.440 0.000 1.460 11 A CB -1.659 17.238 19.000 -0.171 0.000 0.963 11 A HN 0.886 nan 8.150 nan 0.000 0.624 12 S N 0.100 115.524 115.700 -0.459 0.000 2.525 12 S HA 0.393 4.857 4.470 -0.009 0.000 0.290 12 S C 1.111 175.501 174.600 -0.350 0.000 1.152 12 S CA -0.611 57.418 58.200 -0.284 0.000 1.072 12 S CB 0.560 63.672 63.200 -0.148 0.000 1.027 12 S HN 0.615 nan 8.310 nan 0.000 0.500 13 I N 4.868 125.381 120.570 -0.095 0.000 2.315 13 I HA -0.161 4.003 4.170 -0.009 0.000 0.251 13 I C 1.368 177.511 176.117 0.044 0.000 1.125 13 I CA 1.855 63.214 61.300 0.098 0.000 1.392 13 I CB -0.721 37.373 38.000 0.156 0.000 1.065 13 I HN 0.819 nan 8.210 nan 0.000 0.424 14 N N -0.751 117.943 118.700 -0.011 0.000 2.571 14 N HA -0.061 4.673 4.740 -0.009 0.000 0.189 14 N C 1.710 177.215 175.510 -0.008 0.000 1.154 14 N CA 0.595 53.651 53.050 0.008 0.000 0.907 14 N CB -0.038 38.450 38.487 0.002 0.000 0.977 14 N HN 0.328 nan 8.380 nan 0.000 0.449 15 V N 1.430 121.309 119.914 -0.059 0.000 2.913 15 V HA -0.104 4.010 4.120 -0.009 0.000 0.260 15 V C 1.607 177.727 176.094 0.043 0.000 1.098 15 V CA 0.985 63.269 62.300 -0.027 0.000 1.121 15 V CB -0.521 31.259 31.823 -0.070 0.000 0.714 15 V HN 0.439 nan 8.190 nan 0.000 0.487 16 I N -2.012 118.593 120.570 0.058 0.000 2.916 16 I HA -0.071 4.093 4.170 -0.009 0.000 0.267 16 I C 1.398 177.527 176.117 0.021 0.000 1.263 16 I CA 1.834 63.171 61.300 0.062 0.000 1.471 16 I CB -0.639 37.417 38.000 0.094 0.000 1.089 16 I HN 0.330 nan 8.210 nan 0.000 0.468 17 N N 0.355 119.084 118.700 0.049 0.000 2.204 17 N HA 0.182 4.916 4.740 -0.009 0.000 0.219 17 N C 1.395 176.958 175.510 0.088 0.000 1.151 17 N CA -0.182 52.911 53.050 0.072 0.000 0.867 17 N CB 0.539 39.156 38.487 0.217 0.000 1.043 17 N HN 0.186 nan 8.380 nan 0.000 0.516 18 I N 2.597 123.195 120.570 0.048 0.000 2.423 18 I HA -0.286 3.879 4.170 -0.009 0.000 0.254 18 I C 2.036 178.149 176.117 -0.006 0.000 1.151 18 I CA 1.242 62.576 61.300 0.058 0.000 1.421 18 I CB -0.276 37.732 38.000 0.014 0.000 1.079 18 I HN 0.295 nan 8.210 nan 0.000 0.431 19 N N -0.335 118.237 118.700 -0.214 0.000 2.205 19 N HA -0.287 4.447 4.740 -0.009 0.000 0.186 19 N C 1.688 176.965 175.510 -0.389 0.000 1.015 19 N CA 1.766 54.525 53.050 -0.485 0.000 0.862 19 N CB -0.955 37.000 38.487 -0.886 0.000 0.986 19 N HN 0.463 nan 8.380 nan 0.000 0.429 20 H N 0.020 118.994 119.070 -0.161 0.000 2.353 20 H HA -0.058 4.492 4.556 -0.010 0.000 0.300 20 H C 1.573 176.801 175.328 -0.167 0.000 1.090 20 H CA 1.230 57.174 56.048 -0.174 0.000 1.327 20 H CB -0.555 29.078 29.762 -0.214 0.000 1.383 20 H HN 0.342 nan 8.280 nan 0.000 0.508 21 Y N 0.577 120.866 120.300 -0.019 0.000 2.242 21 Y HA -0.127 4.418 4.550 -0.009 0.000 0.291 21 Y C 2.775 178.641 175.900 -0.055 0.000 1.137 21 Y CA 0.657 58.714 58.100 -0.071 0.000 1.181 21 Y CB -0.444 37.929 38.460 -0.144 0.000 0.989 21 Y HN 0.060 nan 8.280 nan 0.000 0.527 22 I N -1.009 119.617 120.570 0.094 0.000 2.099 22 I HA -0.324 3.841 4.170 -0.009 0.000 0.239 22 I C 2.521 178.704 176.117 0.110 0.000 1.066 22 I CA 1.649 62.993 61.300 0.073 0.000 1.324 22 I CB -0.872 37.160 38.000 0.052 0.000 1.037 22 I HN 0.101 nan 8.210 nan 0.000 0.401 23 V N 0.744 120.723 119.914 0.107 0.000 2.392 23 V HA -0.321 3.793 4.120 -0.009 0.000 0.249 23 V C 2.424 178.594 176.094 0.126 0.000 1.059 23 V CA 2.520 64.910 62.300 0.150 0.000 1.051 23 V CB -0.317 31.608 31.823 0.171 0.000 0.658 23 V HN 0.470 nan 8.190 nan 0.000 0.455 24 E N 0.053 120.309 120.200 0.095 0.000 2.047 24 E HA -0.138 4.206 4.350 -0.009 0.000 0.191 24 E C 2.001 178.722 176.600 0.202 0.000 0.987 24 E CA 1.885 58.346 56.400 0.102 0.000 0.799 24 E CB -0.427 29.277 29.700 0.006 0.000 0.752 24 E HN 0.673 nan 8.360 nan 0.000 0.449 25 L N 0.457 121.791 121.223 0.185 0.000 2.275 25 L HA -0.081 4.253 4.340 -0.009 0.000 0.215 25 L C 2.200 179.296 176.870 0.376 0.000 1.119 25 L CA 0.763 55.776 54.840 0.289 0.000 0.790 25 L CB -0.309 41.830 42.059 0.134 0.000 0.919 25 L HN 0.049 nan 8.230 nan 0.000 0.443 26 K N 0.280 120.827 120.400 0.245 0.000 2.442 26 K HA -0.169 4.145 4.320 -0.009 0.000 0.198 26 K C 1.740 178.445 176.600 0.174 0.000 1.044 26 K CA 1.008 57.419 56.287 0.207 0.000 0.948 26 K CB -0.002 32.589 32.500 0.152 0.000 0.762 26 K HN 0.548 nan 8.250 nan 0.000 0.472 27 Q N -1.083 118.822 119.800 0.174 0.000 2.424 27 Q HA -0.043 4.291 4.340 -0.009 0.000 0.204 27 Q C 0.727 176.618 176.000 -0.183 0.000 0.933 27 Q CA 0.732 56.526 55.803 -0.016 0.000 0.929 27 Q CB 0.257 28.935 28.738 -0.101 0.000 1.037 27 Q HN 0.470 nan 8.270 nan 0.000 0.511 28 H N -1.965 117.130 119.070 0.041 0.000 2.885 28 H HA 0.203 4.753 4.556 -0.009 0.000 0.260 28 H C -0.649 174.464 175.328 -0.357 0.000 0.985 28 H CA 0.052 56.008 56.048 -0.153 0.000 1.210 28 H CB 0.664 30.256 29.762 -0.283 0.000 1.466 28 H HN -0.036 nan 8.280 nan 0.000 0.493 29 F N 0.653 120.726 119.950 0.204 0.000 2.520 29 F HA 0.232 4.753 4.527 -0.009 0.000 0.322 29 F C 0.747 176.621 175.800 0.122 0.000 1.103 29 F CA -1.215 56.885 58.000 0.168 0.000 0.926 29 F CB 1.715 40.787 39.000 0.120 0.000 1.154 29 F HN -0.133 nan 8.300 nan 0.000 0.453 30 D N 0.857 121.415 120.400 0.263 0.000 2.157 30 D HA -0.184 4.450 4.640 -0.009 0.000 0.191 30 D C 0.159 176.557 176.300 0.163 0.000 1.004 30 D CA 1.803 55.901 54.000 0.164 0.000 0.854 30 D CB 0.207 41.090 40.800 0.138 0.000 0.936 30 D HN 0.612 nan 8.370 nan 0.000 0.446 31 E N -1.361 118.964 120.200 0.209 0.000 2.383 31 E HA 0.465 4.809 4.350 -0.009 0.000 0.275 31 E C -1.562 175.158 176.600 0.200 0.000 0.918 31 E CA -0.631 55.872 56.400 0.170 0.000 0.764 31 E CB 3.624 33.399 29.700 0.125 0.000 1.252 31 E HN -0.182 nan 8.360 nan 0.000 0.449 32 V N 2.953 122.960 119.914 0.155 0.000 2.462 32 V HA 0.431 4.546 4.120 -0.009 0.000 0.288 32 V C -1.569 174.584 176.094 0.100 0.000 1.020 32 V CA -0.327 62.039 62.300 0.110 0.000 0.857 32 V CB 0.948 32.820 31.823 0.083 0.000 1.013 32 V HN 0.684 nan 8.190 nan 0.000 0.431 33 N N 5.247 124.025 118.700 0.131 0.000 2.483 33 N HA 0.771 5.505 4.740 -0.009 0.000 0.285 33 N C -1.052 174.471 175.510 0.021 0.000 1.210 33 N CA -0.727 52.380 53.050 0.095 0.000 0.931 33 N CB 2.599 41.232 38.487 0.244 0.000 1.220 33 N HN 0.703 nan 8.380 nan 0.000 0.542 34 I N 0.662 121.221 120.570 -0.017 0.000 2.865 34 I HA 0.496 4.660 4.170 -0.009 0.000 0.302 34 I C -1.839 174.254 176.117 -0.040 0.000 1.140 34 I CA -0.775 60.460 61.300 -0.108 0.000 1.021 34 I CB 2.092 39.974 38.000 -0.197 0.000 1.233 34 I HN 0.390 nan 8.210 nan 0.000 0.427 35 L N 6.390 127.505 121.223 -0.180 0.000 2.470 35 L HA 0.570 4.904 4.340 -0.009 0.000 0.268 35 L C -1.746 174.986 176.870 -0.231 0.000 0.964 35 L CA -0.359 54.465 54.840 -0.026 0.000 0.839 35 L CB 1.688 43.783 42.059 0.060 0.000 1.276 35 L HN 0.517 nan 8.230 nan 0.000 0.403 36 F N 1.426 121.403 119.950 0.045 0.000 2.483 36 F HA 0.512 5.034 4.527 -0.009 0.000 0.329 36 F C 0.722 176.531 175.800 0.016 0.000 1.064 36 F CA -0.417 57.592 58.000 0.016 0.000 0.986 36 F CB 2.150 41.159 39.000 0.015 0.000 1.218 36 F HN 0.471 nan 8.300 nan 0.000 0.484 37 S N 1.121 116.944 115.700 0.205 0.000 2.586 37 S HA 0.338 4.803 4.470 -0.009 0.000 0.274 37 S C -2.192 172.485 174.600 0.128 0.000 1.281 37 S CA -1.153 57.117 58.200 0.117 0.000 1.035 37 S CB 1.569 64.808 63.200 0.065 0.000 0.962 37 S HN 0.340 nan 8.310 nan 0.000 0.512 38 P HA -0.110 nan 4.420 nan 0.000 0.216 38 P C 1.431 178.784 177.300 0.088 0.000 1.157 38 P CA 1.505 64.653 63.100 0.081 0.000 0.880 38 P CB -0.099 31.637 31.700 0.060 0.000 0.791 39 S N -0.583 115.174 115.700 0.095 0.000 2.423 39 S HA -0.117 4.347 4.470 -0.009 0.000 0.231 39 S C 1.960 176.679 174.600 0.199 0.000 1.014 39 S CA 1.500 59.782 58.200 0.137 0.000 0.965 39 S CB -1.002 62.276 63.200 0.129 0.000 0.785 39 S HN 0.325 nan 8.310 nan 0.000 0.495 40 S N 1.781 117.553 115.700 0.120 0.000 2.474 40 S HA 0.003 4.467 4.470 -0.009 0.000 0.235 40 S C 1.347 176.034 174.600 0.145 0.000 0.997 40 S CA 0.600 58.847 58.200 0.080 0.000 0.949 40 S CB -0.373 62.892 63.200 0.107 0.000 0.766 40 S HN 0.456 nan 8.310 nan 0.000 0.517 41 K N 1.412 121.866 120.400 0.090 0.000 2.504 41 K HA 0.105 4.419 4.320 -0.009 0.000 0.195 41 K C 1.073 177.712 176.600 0.065 0.000 1.036 41 K CA 0.832 57.122 56.287 0.006 0.000 0.984 41 K CB -0.325 32.167 32.500 -0.015 0.000 0.788 41 K HN 0.567 nan 8.250 nan 0.000 0.488 42 N N -0.488 118.319 118.700 0.179 0.000 2.398 42 N HA 0.029 4.763 4.740 -0.009 0.000 0.188 42 N C 0.481 175.979 175.510 -0.021 0.000 1.122 42 N CA 0.195 53.282 53.050 0.062 0.000 0.866 42 N CB 0.256 38.750 38.487 0.012 0.000 0.970 42 N HN 0.061 nan 8.380 nan 0.000 0.462 43 F N 0.676 120.604 119.950 -0.037 0.000 2.653 43 F HA 0.369 4.890 4.527 -0.009 0.000 0.288 43 F C 0.854 176.624 175.800 -0.050 0.000 1.121 43 F CA -0.189 57.793 58.000 -0.030 0.000 1.384 43 F CB 0.409 39.403 39.000 -0.009 0.000 1.115 43 F HN -0.119 nan 8.300 nan 0.000 0.599 44 I N -3.805 116.827 120.570 0.103 0.000 3.195 44 I HA 0.426 4.591 4.170 -0.009 0.000 0.313 44 I C -0.859 175.205 176.117 -0.088 0.000 1.237 44 I CA -1.204 60.091 61.300 -0.009 0.000 0.963 44 I CB 1.786 39.763 38.000 -0.039 0.000 1.278 44 I HN -0.296 nan 8.210 nan 0.000 0.460 45 N N 2.176 120.824 118.700 -0.085 0.000 2.469 45 N HA 0.123 4.858 4.740 -0.009 0.000 0.239 45 N C 0.896 176.314 175.510 -0.153 0.000 1.053 45 N CA 0.333 53.327 53.050 -0.094 0.000 0.937 45 N CB 1.215 39.676 38.487 -0.043 0.000 1.163 45 N HN 0.888 nan 8.380 nan 0.000 0.509 46 T N -0.055 114.333 114.554 -0.277 0.000 2.881 46 T HA -0.117 4.228 4.350 -0.009 0.000 0.270 46 T C 1.050 175.676 174.700 -0.123 0.000 1.068 46 T CA 0.978 62.828 62.100 -0.416 0.000 1.131 46 T CB 0.059 68.538 68.868 -0.648 0.000 0.871 46 T HN 0.335 nan 8.240 nan 0.000 0.479 47 D N 0.928 121.291 120.400 -0.060 0.000 2.218 47 D HA -0.041 4.593 4.640 -0.009 0.000 0.204 47 D C 2.144 178.467 176.300 0.038 0.000 0.976 47 D CA 0.666 54.667 54.000 0.002 0.000 0.853 47 D CB -0.081 40.717 40.800 -0.004 0.000 0.939 47 D HN 0.325 nan 8.370 nan 0.000 0.481 48 V N 1.420 121.362 119.914 0.047 0.000 2.490 48 V HA -0.207 3.907 4.120 -0.009 0.000 0.250 48 V C 2.364 178.599 176.094 0.235 0.000 1.061 48 V CA 0.824 63.194 62.300 0.117 0.000 1.064 48 V CB -0.233 31.664 31.823 0.123 0.000 0.670 48 V HN 0.258 nan 8.190 nan 0.000 0.461 49 L N -0.117 121.241 121.223 0.226 0.000 2.353 49 L HA -0.138 4.197 4.340 -0.009 0.000 0.220 49 L C 2.246 179.277 176.870 0.269 0.000 1.133 49 L CA 1.652 56.691 54.840 0.331 0.000 0.798 49 L CB -1.389 40.868 42.059 0.331 0.000 0.922 49 L HN 0.419 nan 8.230 nan 0.000 0.445 50 K N -0.284 120.205 120.400 0.148 0.000 2.280 50 K HA -0.103 4.212 4.320 -0.009 0.000 0.202 50 K C 1.941 178.550 176.600 0.015 0.000 1.047 50 K CA 0.706 57.034 56.287 0.068 0.000 0.942 50 K CB -0.016 32.502 32.500 0.029 0.000 0.739 50 K HN 0.316 nan 8.250 nan 0.000 0.457 51 L N -0.655 120.549 121.223 -0.031 0.000 2.395 51 L HA -0.026 4.309 4.340 -0.009 0.000 0.218 51 L C 1.208 177.780 176.870 -0.496 0.000 1.130 51 L CA 0.735 55.392 54.840 -0.305 0.000 0.826 51 L CB -0.021 41.742 42.059 -0.494 0.000 0.941 51 L HN 0.104 nan 8.230 nan 0.000 0.451 52 F N -2.291 117.672 119.950 0.022 0.000 2.667 52 F HA 0.165 4.687 4.527 -0.010 0.000 0.288 52 F C 1.357 177.175 175.800 0.030 0.000 1.086 52 F CA -0.689 57.327 58.000 0.026 0.000 1.297 52 F CB -0.282 38.735 39.000 0.028 0.000 1.059 52 F HN -0.139 nan 8.300 nan 0.000 0.624 53 C N 1.690 121.121 119.300 0.217 0.000 2.443 53 C HA 0.127 4.581 4.460 -0.009 0.000 0.369 53 C C 1.761 176.790 174.990 0.064 0.000 1.241 53 C CA -0.689 58.404 59.018 0.125 0.000 2.413 53 C CB 0.842 28.642 27.740 0.100 0.000 2.451 53 C HN 0.444 nan 8.230 nan 0.000 0.595 54 D N 0.694 121.124 120.400 0.051 0.000 2.123 54 D HA -0.017 4.617 4.640 -0.009 0.000 0.200 54 D C -0.066 176.223 176.300 -0.018 0.000 0.976 54 D CA 1.546 55.562 54.000 0.027 0.000 0.831 54 D CB 0.120 40.949 40.800 0.048 0.000 0.974 54 D HN 0.632 nan 8.370 nan 0.000 0.469 55 N N -0.572 118.091 118.700 -0.061 0.000 2.308 55 N HA 0.362 5.096 4.740 -0.009 0.000 0.283 55 N C -1.653 173.687 175.510 -0.283 0.000 1.105 55 N CA -0.623 52.310 53.050 -0.194 0.000 0.840 55 N CB 2.546 40.846 38.487 -0.311 0.000 1.633 55 N HN -0.114 nan 8.380 nan 0.000 0.476 56 L N 1.974 123.039 121.223 -0.263 0.000 2.325 56 L HA 0.535 4.869 4.340 -0.009 0.000 0.281 56 L C -1.698 175.048 176.870 -0.207 0.000 1.004 56 L CA -0.575 54.174 54.840 -0.152 0.000 0.823 56 L CB 0.345 42.422 42.059 0.030 0.000 1.236 56 L HN 0.558 nan 8.230 nan 0.000 0.415 57 Y N 3.567 123.929 120.300 0.103 0.000 2.425 57 Y HA 0.387 4.932 4.550 -0.008 0.000 0.347 57 Y C -0.061 175.903 175.900 0.108 0.000 0.976 57 Y CA -0.400 57.755 58.100 0.091 0.000 1.190 57 Y CB 0.921 39.423 38.460 0.072 0.000 1.136 57 Y HN 0.545 nan 8.280 nan 0.000 0.517 58 D N 3.736 124.267 120.400 0.218 0.000 2.453 58 D HA 0.059 4.693 4.640 -0.009 0.000 0.238 58 D C 0.729 177.111 176.300 0.136 0.000 1.088 58 D CA -0.557 53.540 54.000 0.162 0.000 0.854 58 D CB 0.898 41.765 40.800 0.112 0.000 1.076 58 D HN 0.779 nan 8.370 nan 0.000 0.533 59 E N 3.333 123.609 120.200 0.126 0.000 2.418 59 E HA -0.084 4.261 4.350 -0.009 0.000 0.197 59 E C 1.215 177.858 176.600 0.073 0.000 1.026 59 E CA 0.519 56.976 56.400 0.096 0.000 0.862 59 E CB 0.178 29.928 29.700 0.082 0.000 0.799 59 E HN 0.509 nan 8.360 nan 0.000 0.518 60 I N 1.212 121.823 120.570 0.069 0.000 2.400 60 I HA -0.141 4.023 4.170 -0.009 0.000 0.248 60 I C 2.692 178.838 176.117 0.048 0.000 1.109 60 I CA 0.803 62.133 61.300 0.051 0.000 1.425 60 I CB -0.131 37.895 38.000 0.043 0.000 1.094 60 I HN 0.047 nan 8.210 nan 0.000 0.425 61 K N 0.417 120.850 120.400 0.054 0.000 2.097 61 K HA -0.191 4.123 4.320 -0.009 0.000 0.205 61 K C 0.170 176.801 176.600 0.053 0.000 1.050 61 K CA 1.396 57.712 56.287 0.049 0.000 0.938 61 K CB 0.215 32.746 32.500 0.052 0.000 0.718 61 K HN 0.081 nan 8.250 nan 0.000 0.442 62 D N -0.574 119.866 120.400 0.066 0.000 2.346 62 D HA 0.207 4.841 4.640 -0.009 0.000 0.255 62 D C -2.361 173.980 176.300 0.068 0.000 1.276 62 D CA -2.232 51.808 54.000 0.067 0.000 0.941 62 D CB 1.805 42.653 40.800 0.081 0.000 1.199 62 D HN -0.123 nan 8.370 nan 0.000 0.537 63 P HA 0.016 nan 4.420 nan 0.000 0.230 63 P C 0.610 177.942 177.300 0.054 0.000 1.158 63 P CA 0.442 63.572 63.100 0.051 0.000 0.769 63 P CB 0.340 32.064 31.700 0.040 0.000 0.807 64 L N -1.294 119.963 121.223 0.056 0.000 2.984 64 L HA 0.207 4.541 4.340 -0.009 0.000 0.246 64 L C 0.267 177.175 176.870 0.064 0.000 1.268 64 L CA -0.836 54.038 54.840 0.057 0.000 1.054 64 L CB -1.087 40.999 42.059 0.045 0.000 1.393 64 L HN 0.018 nan 8.230 nan 0.000 0.532 65 L N 1.566 122.835 121.223 0.076 0.000 2.490 65 L HA 0.079 4.413 4.340 -0.009 0.000 0.274 65 L C 0.970 177.879 176.870 0.064 0.000 1.201 65 L CA 0.490 55.376 54.840 0.077 0.000 0.869 65 L CB 0.075 42.190 42.059 0.093 0.000 1.123 65 L HN 0.211 nan 8.230 nan 0.000 0.484 66 N N 2.353 121.063 118.700 0.017 0.000 2.448 66 N HA -0.027 4.708 4.740 -0.009 0.000 0.250 66 N C 1.038 176.479 175.510 -0.115 0.000 1.136 66 N CA -0.051 52.963 53.050 -0.060 0.000 0.953 66 N CB 0.319 38.762 38.487 -0.073 0.000 1.251 66 N HN 0.699 nan 8.380 nan 0.000 0.502 67 H N 2.739 121.783 119.070 -0.044 0.000 2.456 67 H HA -0.009 4.540 4.556 -0.011 0.000 0.296 67 H C 1.626 176.926 175.328 -0.046 0.000 1.079 67 H CA 1.137 57.146 56.048 -0.065 0.000 1.322 67 H CB 0.026 29.762 29.762 -0.043 0.000 1.388 67 H HN 0.490 nan 8.280 nan 0.000 0.538 68 I N 1.038 121.285 120.570 -0.538 0.000 2.202 68 I HA -0.240 3.925 4.170 -0.009 0.000 0.242 68 I C 1.925 177.968 176.117 -0.123 0.000 1.091 68 I CA 1.571 62.709 61.300 -0.269 0.000 1.368 68 I CB -0.393 37.428 38.000 -0.298 0.000 1.058 68 I HN 0.401 nan 8.210 nan 0.000 0.410 69 N N 0.904 119.529 118.700 -0.124 0.000 2.166 69 N HA -0.130 4.604 4.740 -0.009 0.000 0.186 69 N C 1.993 177.485 175.510 -0.029 0.000 1.019 69 N CA 1.010 54.024 53.050 -0.059 0.000 0.856 69 N CB -0.048 38.413 38.487 -0.044 0.000 0.993 69 N HN 0.271 nan 8.380 nan 0.000 0.426 70 I N 0.654 121.182 120.570 -0.069 0.000 2.208 70 I HA -0.249 3.915 4.170 -0.009 0.000 0.245 70 I C 2.064 178.244 176.117 0.105 0.000 1.097 70 I CA 1.001 62.257 61.300 -0.075 0.000 1.363 70 I CB -0.252 37.557 38.000 -0.318 0.000 1.051 70 I HN 0.007 nan 8.210 nan 0.000 0.413 71 V N 0.710 120.649 119.914 0.042 0.000 2.358 71 V HA -0.243 3.871 4.120 -0.009 0.000 0.246 71 V C 2.276 178.418 176.094 0.080 0.000 1.047 71 V CA 1.832 64.174 62.300 0.070 0.000 1.035 71 V CB -0.638 31.210 31.823 0.041 0.000 0.658 71 V HN 0.444 nan 8.190 nan 0.000 0.452 72 E N 0.070 120.291 120.200 0.035 0.000 2.204 72 E HA -0.197 4.147 4.350 -0.009 0.000 0.194 72 E C 1.910 178.515 176.600 0.009 0.000 0.989 72 E CA 0.959 57.367 56.400 0.013 0.000 0.824 72 E CB -0.284 29.411 29.700 -0.008 0.000 0.756 72 E HN 0.658 nan 8.360 nan 0.000 0.477 73 N N 0.171 118.878 118.700 0.011 0.000 2.521 73 N HA -0.073 4.661 4.740 -0.009 0.000 0.188 73 N C -0.460 174.869 175.510 -0.302 0.000 1.146 73 N CA 0.144 53.124 53.050 -0.116 0.000 0.893 73 N CB 0.253 38.659 38.487 -0.135 0.000 0.975 73 N HN 0.131 nan 8.380 nan 0.000 0.451 74 H N -1.047 118.050 119.070 0.045 0.000 2.690 74 H HA 0.253 4.803 4.556 -0.010 0.000 0.368 74 H C -0.086 175.252 175.328 0.017 0.000 1.150 74 H CA -0.630 55.458 56.048 0.067 0.000 1.174 74 H CB 1.866 31.677 29.762 0.081 0.000 1.684 74 H HN -0.012 nan 8.280 nan 0.000 0.538 75 E N 1.050 121.323 120.200 0.121 0.000 2.307 75 E HA 0.055 4.399 4.350 -0.009 0.000 0.195 75 E C -0.607 175.756 176.600 -0.395 0.000 0.975 75 E CA 0.463 56.751 56.400 -0.187 0.000 0.878 75 E CB 0.588 30.114 29.700 -0.289 0.000 0.845 75 E HN 0.420 nan 8.360 nan 0.000 0.488 76 Y N -0.157 120.248 120.300 0.174 0.000 2.442 76 Y HA 0.484 5.029 4.550 -0.008 0.000 0.344 76 Y C -0.366 175.590 175.900 0.093 0.000 0.976 76 Y CA -0.849 57.337 58.100 0.144 0.000 1.040 76 Y CB 1.474 39.896 38.460 -0.063 0.000 1.228 76 Y HN -0.187 nan 8.280 nan 0.000 0.451 77 I N 4.883 125.642 120.570 0.315 0.000 2.439 77 I HA 0.322 4.487 4.170 -0.009 0.000 0.283 77 I C -1.439 174.826 176.117 0.247 0.000 1.023 77 I CA -0.668 60.728 61.300 0.160 0.000 1.100 77 I CB 1.267 39.318 38.000 0.085 0.000 1.238 77 I HN 0.329 nan 8.210 nan 0.000 0.445 78 L N 6.910 128.214 121.223 0.135 0.000 2.317 78 L HA 0.484 4.818 4.340 -0.009 0.000 0.281 78 L C -0.132 176.797 176.870 0.098 0.000 1.024 78 L CA -0.674 54.288 54.840 0.203 0.000 0.810 78 L CB 1.780 43.911 42.059 0.120 0.000 1.240 78 L HN 0.293 nan 8.230 nan 0.000 0.427 79 V N 5.688 125.694 119.914 0.155 0.000 2.294 79 V HA 0.659 4.773 4.120 -0.009 0.000 0.272 79 V C -1.225 174.915 176.094 0.077 0.000 1.027 79 V CA -0.383 61.952 62.300 0.059 0.000 0.823 79 V CB 1.004 32.860 31.823 0.056 0.000 1.030 79 V HN 0.632 nan 8.190 nan 0.000 0.457 80 L N 9.374 130.557 121.223 -0.067 0.000 2.482 80 L HA 0.792 5.126 4.340 -0.009 0.000 0.269 80 L C -2.765 173.940 176.870 -0.275 0.000 0.967 80 L CA -1.400 53.323 54.840 -0.195 0.000 0.851 80 L CB 2.544 44.355 42.059 -0.413 0.000 1.242 80 L HN 0.408 nan 8.230 nan 0.000 0.404 81 P HA 0.484 nan 4.420 nan 0.000 0.276 81 P C -1.395 175.860 177.300 -0.074 0.000 1.244 81 P CA -0.474 62.534 63.100 -0.152 0.000 0.801 81 P CB 1.153 32.768 31.700 -0.141 0.000 1.006 82 A N 1.492 124.304 122.820 -0.013 0.000 2.258 82 A HA 0.550 4.864 4.320 -0.009 0.000 0.316 82 A C 0.333 177.931 177.584 0.024 0.000 1.279 82 A CA -0.330 51.717 52.037 0.017 0.000 0.876 82 A CB -0.041 18.994 19.000 0.059 0.000 1.170 82 A HN 0.542 nan 8.150 nan 0.000 0.520 83 S N 1.979 117.687 115.700 0.012 0.000 2.617 83 S HA 0.518 4.982 4.470 -0.009 0.000 0.269 83 S C 1.325 175.962 174.600 0.062 0.000 1.292 83 S CA -0.083 58.133 58.200 0.026 0.000 1.010 83 S CB 1.370 64.571 63.200 0.002 0.000 0.944 83 S HN 1.512 nan 8.310 nan 0.000 0.536 84 A N 1.770 124.640 122.820 0.083 0.000 1.908 84 A HA -0.182 4.132 4.320 -0.009 0.000 0.218 84 A C 2.173 179.796 177.584 0.066 0.000 1.181 84 A CA 1.751 53.847 52.037 0.098 0.000 0.627 84 A CB -1.367 17.697 19.000 0.107 0.000 0.818 84 A HN 0.990 nan 8.150 nan 0.000 0.445 85 N N -0.795 117.936 118.700 0.052 0.000 2.043 85 N HA -0.168 4.566 4.740 -0.009 0.000 0.193 85 N C 1.661 177.188 175.510 0.029 0.000 1.037 85 N CA 2.163 55.235 53.050 0.037 0.000 0.851 85 N CB -0.225 38.282 38.487 0.033 0.000 1.027 85 N HN 0.403 nan 8.380 nan 0.000 0.422 86 T N 1.462 116.032 114.554 0.027 0.000 2.821 86 T HA 0.020 4.364 4.350 -0.009 0.000 0.267 86 T C 2.034 176.749 174.700 0.026 0.000 1.046 86 T CA 0.656 62.768 62.100 0.020 0.000 1.139 86 T CB -0.033 68.844 68.868 0.014 0.000 0.871 86 T HN 0.228 nan 8.240 nan 0.000 0.454 87 I N 1.577 122.172 120.570 0.040 0.000 2.163 87 I HA -0.226 3.938 4.170 -0.009 0.000 0.243 87 I C 2.217 178.353 176.117 0.032 0.000 1.085 87 I CA 1.486 62.814 61.300 0.046 0.000 1.347 87 I CB -0.449 37.596 38.000 0.075 0.000 1.044 87 I HN 0.334 nan 8.210 nan 0.000 0.408 88 N N 0.353 119.072 118.700 0.032 0.000 2.244 88 N HA -0.164 4.570 4.740 -0.009 0.000 0.183 88 N C 1.768 177.283 175.510 0.009 0.000 1.016 88 N CA 0.815 53.879 53.050 0.023 0.000 0.866 88 N CB 0.029 38.534 38.487 0.030 0.000 0.980 88 N HN 0.326 nan 8.380 nan 0.000 0.430 89 K N 0.882 121.286 120.400 0.007 0.000 2.025 89 K HA -0.016 4.298 4.320 -0.009 0.000 0.207 89 K C 1.948 178.543 176.600 -0.009 0.000 1.049 89 K CA 0.871 57.156 56.287 -0.004 0.000 0.933 89 K CB -0.061 32.438 32.500 -0.003 0.000 0.714 89 K HN 0.156 nan 8.250 nan 0.000 0.438 90 I N 1.157 121.726 120.570 -0.001 0.000 2.208 90 I HA -0.294 3.870 4.170 -0.009 0.000 0.245 90 I C 2.488 178.598 176.117 -0.012 0.000 1.097 90 I CA 1.189 62.487 61.300 -0.004 0.000 1.363 90 I CB -0.452 37.555 38.000 0.011 0.000 1.051 90 I HN 0.157 nan 8.210 nan 0.000 0.413 91 A N 0.788 123.605 122.820 -0.006 0.000 1.978 91 A HA -0.222 4.092 4.320 -0.009 0.000 0.220 91 A C 1.781 179.350 177.584 -0.024 0.000 1.170 91 A CA 2.183 54.213 52.037 -0.012 0.000 0.636 91 A CB -0.813 18.186 19.000 -0.002 0.000 0.810 91 A HN 0.521 nan 8.150 nan 0.000 0.448 92 N N -1.490 117.196 118.700 -0.023 0.000 2.270 92 N HA 0.346 5.080 4.740 -0.009 0.000 0.198 92 N C 0.887 176.373 175.510 -0.040 0.000 1.117 92 N CA 0.722 53.754 53.050 -0.031 0.000 0.845 92 N CB 0.520 38.991 38.487 -0.026 0.000 0.980 92 N HN 0.546 nan 8.380 nan 0.000 0.486 93 G N 0.803 109.576 108.800 -0.046 0.000 2.155 93 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.257 93 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.257 93 G C 0.048 174.920 174.900 -0.046 0.000 0.983 93 G CA -0.173 44.893 45.100 -0.056 0.000 0.676 93 G HN 0.323 nan 8.290 nan 0.000 0.528 94 I N 1.118 121.666 120.570 -0.036 0.000 2.452 94 I HA 0.298 4.462 4.170 -0.009 0.000 0.287 94 I C 1.113 177.209 176.117 -0.034 0.000 1.079 94 I CA -0.095 61.185 61.300 -0.033 0.000 1.387 94 I CB 0.668 38.653 38.000 -0.026 0.000 1.404 94 I HN 0.375 nan 8.210 nan 0.000 0.522 95 C N 2.315 121.589 119.300 -0.043 0.000 3.335 95 C HA 0.356 4.810 4.460 -0.009 0.000 0.217 95 C C 0.647 175.606 174.990 -0.053 0.000 1.330 95 C CA -0.865 58.121 59.018 -0.053 0.000 1.470 95 C CB -0.938 26.755 27.740 -0.077 0.000 1.806 95 C HN 0.788 nan 8.230 nan 0.000 0.468 96 D N 0.643 121.023 120.400 -0.034 0.000 2.328 96 D HA 0.088 4.723 4.640 -0.009 0.000 0.221 96 D C 0.268 176.557 176.300 -0.018 0.000 1.072 96 D CA 0.272 54.256 54.000 -0.026 0.000 0.850 96 D CB -0.067 40.723 40.800 -0.016 0.000 0.922 96 D HN 0.725 nan 8.370 nan 0.000 0.516 97 N N -1.191 117.496 118.700 -0.021 0.000 2.732 97 N HA 0.169 4.904 4.740 -0.009 0.000 0.259 97 N C 0.248 175.747 175.510 -0.018 0.000 1.402 97 N CA -0.977 52.069 53.050 -0.006 0.000 0.829 97 N CB 0.965 39.460 38.487 0.013 0.000 1.495 97 N HN -0.134 nan 8.380 nan 0.000 0.511 98 L N 0.379 121.602 121.223 0.000 0.000 2.012 98 L HA 0.061 4.395 4.340 -0.009 0.000 0.210 98 L C 1.846 178.708 176.870 -0.013 0.000 1.073 98 L CA 1.556 56.394 54.840 -0.004 0.000 0.748 98 L CB -0.937 41.142 42.059 0.033 0.000 0.891 98 L HN 0.759 nan 8.230 nan 0.000 0.431 99 L N -1.492 119.733 121.223 0.003 0.000 1.990 99 L HA -0.277 4.057 4.340 -0.009 0.000 0.213 99 L C 2.447 179.306 176.870 -0.018 0.000 1.072 99 L CA 2.355 57.190 54.840 -0.008 0.000 0.755 99 L CB -0.624 41.436 42.059 0.001 0.000 0.889 99 L HN 0.400 nan 8.230 nan 0.000 0.432 100 T N -1.520 113.024 114.554 -0.017 0.000 2.915 100 T HA -0.147 4.197 4.350 -0.009 0.000 0.269 100 T C 1.652 176.328 174.700 -0.040 0.000 1.071 100 T CA 1.779 63.866 62.100 -0.021 0.000 1.132 100 T CB -0.161 68.696 68.868 -0.017 0.000 0.878 100 T HN 0.512 nan 8.240 nan 0.000 0.479 101 T N 0.919 115.432 114.554 -0.069 0.000 2.904 101 T HA 0.013 4.357 4.350 -0.009 0.000 0.267 101 T C 1.959 176.609 174.700 -0.084 0.000 1.059 101 T CA 0.739 62.758 62.100 -0.134 0.000 1.137 101 T CB -0.242 68.469 68.868 -0.261 0.000 0.879 101 T HN 0.176 nan 8.240 nan 0.000 0.467 102 V N 0.815 120.709 119.914 -0.033 0.000 2.427 102 V HA -0.175 3.940 4.120 -0.009 0.000 0.248 102 V C 2.705 178.815 176.094 0.026 0.000 1.051 102 V CA 1.287 63.595 62.300 0.014 0.000 1.048 102 V CB -0.593 31.215 31.823 -0.026 0.000 0.666 102 V HN 0.591 nan 8.190 nan 0.000 0.456 103 C N -0.600 118.708 119.300 0.013 0.000 2.435 103 C HA -0.074 4.381 4.460 -0.009 0.000 0.279 103 C C 2.623 177.653 174.990 0.066 0.000 1.321 103 C CA 0.976 60.014 59.018 0.034 0.000 1.752 103 C CB -0.969 26.784 27.740 0.021 0.000 1.959 103 C HN 0.640 nan 8.230 nan 0.000 0.500 104 L N 0.854 122.101 121.223 0.040 0.000 2.027 104 L HA -0.110 4.225 4.340 -0.009 0.000 0.206 104 L C 2.564 179.514 176.870 0.135 0.000 1.074 104 L CA 2.106 56.971 54.840 0.041 0.000 0.745 104 L CB -0.807 41.242 42.059 -0.018 0.000 0.898 104 L HN 0.228 nan 8.230 nan 0.000 0.433 105 T N -0.588 114.044 114.554 0.130 0.000 2.788 105 T HA -0.080 4.264 4.350 -0.009 0.000 0.268 105 T C 1.247 176.068 174.700 0.203 0.000 1.044 105 T CA 1.288 63.498 62.100 0.185 0.000 1.139 105 T CB -0.578 68.411 68.868 0.202 0.000 0.867 105 T HN 0.559 nan 8.240 nan 0.000 0.454 106 G N 0.722 109.606 108.800 0.139 0.000 3.959 106 G HA2 0.316 4.270 3.960 -0.009 0.000 0.298 106 G HA3 0.316 4.270 3.960 -0.009 0.000 0.298 106 G C 0.813 175.720 174.900 0.010 0.000 1.211 106 G CA -0.409 44.718 45.100 0.044 0.000 1.001 106 G HN 0.621 nan 8.290 nan 0.000 0.561 107 Y N -0.636 119.649 120.300 -0.024 0.000 2.315 107 Y HA -0.175 4.373 4.550 -0.004 0.000 0.288 107 Y C 2.164 178.019 175.900 -0.076 0.000 1.154 107 Y CA 1.276 59.349 58.100 -0.046 0.000 1.229 107 Y CB -0.331 38.105 38.460 -0.040 0.000 0.980 107 Y HN 0.363 nan 8.280 nan 0.000 0.540 108 Q N 0.717 120.082 119.800 -0.725 0.000 2.297 108 Q HA -0.015 4.320 4.340 -0.009 0.000 0.204 108 Q C 1.053 176.870 176.000 -0.304 0.000 0.962 108 Q CA 1.223 56.698 55.803 -0.547 0.000 0.879 108 Q CB 0.001 28.366 28.738 -0.621 0.000 0.947 108 Q HN 0.605 nan 8.270 nan 0.000 0.462 109 K N -0.148 120.127 120.400 -0.208 0.000 2.455 109 K HA 0.169 4.484 4.320 -0.009 0.000 0.206 109 K C -0.661 175.933 176.600 -0.011 0.000 1.027 109 K CA -0.280 55.963 56.287 -0.074 0.000 1.113 109 K CB 0.707 33.206 32.500 -0.003 0.000 0.850 109 K HN -0.035 nan 8.250 nan 0.000 0.503 110 L N 1.308 122.430 121.223 -0.168 0.000 2.305 110 L HA 0.348 4.682 4.340 -0.009 0.000 0.281 110 L C -1.034 175.642 176.870 -0.324 0.000 1.085 110 L CA -0.057 54.728 54.840 -0.091 0.000 0.813 110 L CB 0.182 42.221 42.059 -0.034 0.000 1.157 110 L HN -0.047 nan 8.230 nan 0.000 0.436 111 F N 5.743 125.742 119.950 0.081 0.000 2.499 111 F HA 0.491 5.014 4.527 -0.007 0.000 0.333 111 F C -0.113 175.697 175.800 0.017 0.000 1.138 111 F CA -0.545 57.514 58.000 0.099 0.000 0.945 111 F CB 1.070 40.186 39.000 0.194 0.000 1.181 111 F HN 0.184 nan 8.300 nan 0.000 0.435 112 I N 3.923 124.520 120.570 0.045 0.000 2.336 112 I HA 0.309 4.474 4.170 -0.009 0.000 0.292 112 I C -1.011 174.923 176.117 -0.305 0.000 0.991 112 I CA -0.533 60.747 61.300 -0.034 0.000 1.227 112 I CB 1.113 39.128 38.000 0.025 0.000 1.366 112 I HN 0.413 nan 8.210 nan 0.000 0.466 113 F N 7.007 126.947 119.950 -0.018 0.000 2.363 113 F HA 0.393 4.915 4.527 -0.008 0.000 0.366 113 F C -2.213 173.537 175.800 -0.082 0.000 1.083 113 F CA -2.397 55.532 58.000 -0.119 0.000 1.176 113 F CB 0.588 39.428 39.000 -0.266 0.000 1.432 113 F HN 0.199 nan 8.300 nan 0.000 0.482 114 P HA -0.023 nan 4.420 nan 0.000 0.266 114 P C -0.542 176.741 177.300 -0.029 0.000 1.195 114 P CA 0.117 63.247 63.100 0.051 0.000 0.768 114 P CB 0.551 32.304 31.700 0.088 0.000 0.838 115 N N 3.493 122.185 118.700 -0.013 0.000 2.542 115 N HA 0.495 5.230 4.740 -0.009 0.000 0.288 115 N C -1.308 174.198 175.510 -0.006 0.000 1.115 115 N CA -0.372 52.652 53.050 -0.043 0.000 0.924 115 N CB 0.858 39.316 38.487 -0.048 0.000 1.526 115 N HN 0.404 nan 8.380 nan 0.000 0.515 116 M N 0.904 120.500 119.600 -0.006 0.000 2.956 116 M HA 0.352 4.826 4.480 -0.009 0.000 0.272 116 M C -1.641 174.681 176.300 0.037 0.000 1.132 116 M CA -1.000 54.326 55.300 0.043 0.000 0.805 116 M CB 1.212 33.880 32.600 0.112 0.000 1.639 116 M HN 0.194 nan 8.290 nan 0.000 0.520 117 N N 0.870 119.606 118.700 0.059 0.000 2.479 117 N HA 0.074 4.808 4.740 -0.009 0.000 0.257 117 N C 0.503 176.066 175.510 0.089 0.000 1.232 117 N CA 0.024 53.105 53.050 0.053 0.000 0.920 117 N CB 1.187 39.706 38.487 0.053 0.000 1.105 117 N HN 0.793 nan 8.380 nan 0.000 0.444 118 I N 3.829 124.442 120.570 0.071 0.000 2.248 118 I HA -0.240 3.924 4.170 -0.009 0.000 0.248 118 I C 2.543 178.763 176.117 0.171 0.000 1.107 118 I CA 1.507 62.878 61.300 0.120 0.000 1.373 118 I CB -0.348 37.697 38.000 0.076 0.000 1.055 118 I HN 0.687 nan 8.210 nan 0.000 0.418 119 R N -0.234 120.333 120.500 0.112 0.000 2.092 119 R HA -0.139 4.195 4.340 -0.009 0.000 0.231 119 R C 2.196 178.559 176.300 0.106 0.000 1.119 119 R CA 1.668 57.824 56.100 0.093 0.000 0.970 119 R CB -0.221 30.116 30.300 0.061 0.000 0.864 119 R HN 0.357 nan 8.270 nan 0.000 0.440 120 M N -0.809 118.869 119.600 0.130 0.000 2.175 120 M HA -0.178 4.297 4.480 -0.009 0.000 0.264 120 M C 2.011 178.415 176.300 0.174 0.000 1.063 120 M CA 1.340 56.719 55.300 0.132 0.000 1.119 120 M CB -0.415 32.267 32.600 0.136 0.000 1.377 120 M HN 0.378 nan 8.290 nan 0.000 0.415 121 W N 1.026 122.331 121.300 0.009 0.000 2.392 121 W HA -0.109 4.545 4.660 -0.009 0.000 0.279 121 W C 1.574 178.087 176.519 -0.010 0.000 1.225 121 W CA 1.431 58.777 57.345 0.002 0.000 1.233 121 W CB -0.146 29.316 29.460 0.003 0.000 1.122 121 W HN 0.246 nan 8.180 nan 0.000 0.561 122 G N 0.692 109.492 108.800 -0.001 0.000 2.920 122 G HA2 -0.175 3.780 3.960 -0.009 0.000 0.208 122 G HA3 -0.175 3.780 3.960 -0.009 0.000 0.208 122 G C 0.551 175.348 174.900 -0.170 0.000 1.159 122 G CA -0.357 44.670 45.100 -0.123 0.000 0.784 122 G HN 0.089 nan 8.290 nan 0.000 0.535 123 N N 1.132 119.747 118.700 -0.142 0.000 2.447 123 N HA 0.058 4.792 4.740 -0.009 0.000 0.263 123 N C -1.440 173.900 175.510 -0.284 0.000 1.226 123 N CA -1.119 51.840 53.050 -0.151 0.000 0.906 123 N CB 1.876 40.349 38.487 -0.022 0.000 1.060 123 N HN -0.100 nan 8.380 nan 0.000 0.468 124 P HA -0.102 nan 4.420 nan 0.000 0.215 124 P C 0.816 177.811 177.300 -0.509 0.000 1.153 124 P CA 1.521 64.279 63.100 -0.570 0.000 0.853 124 P CB 0.007 31.212 31.700 -0.826 0.000 0.788 125 F N -1.384 118.519 119.950 -0.077 0.000 2.186 125 F HA -0.078 4.443 4.527 -0.010 0.000 0.299 125 F C 2.245 177.996 175.800 -0.081 0.000 1.090 125 F CA 0.325 58.285 58.000 -0.067 0.000 1.307 125 F CB -1.328 37.644 39.000 -0.046 0.000 1.019 125 F HN -0.141 nan 8.300 nan 0.000 0.489 126 L N 0.306 121.545 121.223 0.027 0.000 1.994 126 L HA -0.181 4.154 4.340 -0.009 0.000 0.208 126 L C 2.425 179.208 176.870 -0.145 0.000 1.071 126 L CA 1.823 56.637 54.840 -0.043 0.000 0.745 126 L CB -0.952 41.062 42.059 -0.075 0.000 0.892 126 L HN 0.009 nan 8.230 nan 0.000 0.431 127 Q N 0.207 119.854 119.800 -0.255 0.000 2.096 127 Q HA -0.284 4.050 4.340 -0.009 0.000 0.204 127 Q C 2.345 178.240 176.000 -0.175 0.000 0.982 127 Q CA 2.030 57.653 55.803 -0.301 0.000 0.850 127 Q CB -0.440 28.087 28.738 -0.352 0.000 0.901 127 Q HN 0.616 nan 8.270 nan 0.000 0.422 128 K N 0.611 120.935 120.400 -0.126 0.000 2.097 128 K HA -0.106 4.209 4.320 -0.009 0.000 0.206 128 K C 1.574 178.149 176.600 -0.041 0.000 1.049 128 K CA 1.392 57.637 56.287 -0.070 0.000 0.933 128 K CB -0.002 32.478 32.500 -0.033 0.000 0.717 128 K HN 0.248 nan 8.250 nan 0.000 0.442 129 N N 0.054 118.736 118.700 -0.030 0.000 2.270 129 N HA -0.048 4.686 4.740 -0.009 0.000 0.181 129 N C 1.712 177.209 175.510 -0.023 0.000 1.016 129 N CA 0.874 53.915 53.050 -0.014 0.000 0.870 129 N CB 0.032 38.521 38.487 0.004 0.000 0.979 129 N HN 0.135 nan 8.380 nan 0.000 0.431 130 I N 1.163 121.705 120.570 -0.048 0.000 2.315 130 I HA -0.230 3.934 4.170 -0.009 0.000 0.248 130 I C 1.420 177.524 176.117 -0.022 0.000 1.117 130 I CA 1.042 62.323 61.300 -0.032 0.000 1.404 130 I CB -0.184 37.770 38.000 -0.076 0.000 1.071 130 I HN 0.120 nan 8.210 nan 0.000 0.419 131 D N 0.698 121.073 120.400 -0.042 0.000 2.097 131 D HA -0.171 4.464 4.640 -0.009 0.000 0.195 131 D C 2.022 178.312 176.300 -0.017 0.000 0.989 131 D CA 1.036 55.019 54.000 -0.029 0.000 0.827 131 D CB -0.350 40.425 40.800 -0.041 0.000 0.966 131 D HN 0.141 nan 8.370 nan 0.000 0.456 132 L N 0.765 121.976 121.223 -0.018 0.000 2.042 132 L HA -0.146 4.188 4.340 -0.009 0.000 0.210 132 L C 2.201 179.066 176.870 -0.008 0.000 1.076 132 L CA 1.403 56.234 54.840 -0.014 0.000 0.749 132 L CB -0.589 41.461 42.059 -0.015 0.000 0.893 132 L HN 0.027 nan 8.230 nan 0.000 0.432 133 L N -0.957 120.264 121.223 -0.003 0.000 2.017 133 L HA -0.240 4.094 4.340 -0.009 0.000 0.208 133 L C 2.594 179.469 176.870 0.009 0.000 1.073 133 L CA 1.532 56.376 54.840 0.006 0.000 0.745 133 L CB -0.561 41.507 42.059 0.015 0.000 0.894 133 L HN 0.225 nan 8.230 nan 0.000 0.432 134 K N 0.223 120.630 120.400 0.012 0.000 2.057 134 K HA -0.139 4.175 4.320 -0.009 0.000 0.207 134 K C 1.493 178.096 176.600 0.005 0.000 1.049 134 K CA 1.593 57.889 56.287 0.014 0.000 0.931 134 K CB -0.298 32.216 32.500 0.023 0.000 0.714 134 K HN 0.428 nan 8.250 nan 0.000 0.440 135 N N 0.923 119.624 118.700 0.002 0.000 2.575 135 N HA -0.032 4.702 4.740 -0.009 0.000 0.192 135 N C 0.204 175.715 175.510 0.002 0.000 1.200 135 N CA 0.003 53.053 53.050 -0.001 0.000 0.897 135 N CB 0.155 38.639 38.487 -0.005 0.000 0.990 135 N HN 0.165 nan 8.380 nan 0.000 0.449 136 N N 0.628 119.332 118.700 0.007 0.000 2.377 136 N HA 0.032 4.766 4.740 -0.009 0.000 0.259 136 N C -0.956 174.580 175.510 0.042 0.000 1.332 136 N CA 0.114 53.176 53.050 0.020 0.000 0.877 136 N CB 0.962 39.455 38.487 0.010 0.000 1.299 136 N HN -0.005 nan 8.380 nan 0.000 0.501 137 D N -0.385 120.021 120.400 0.011 0.000 3.090 137 D HA -0.127 4.507 4.640 -0.009 0.000 0.215 137 D C -0.663 175.602 176.300 -0.057 0.000 1.140 137 D CA 0.660 54.648 54.000 -0.020 0.000 0.937 137 D CB -0.988 39.807 40.800 -0.008 0.000 1.108 137 D HN 0.038 nan 8.370 nan 0.000 0.420 138 V N 0.463 120.357 119.914 -0.034 0.000 2.370 138 V HA 0.268 4.382 4.120 -0.009 0.000 0.279 138 V C 0.556 176.602 176.094 -0.079 0.000 1.029 138 V CA -0.634 61.626 62.300 -0.067 0.000 0.870 138 V CB 1.671 33.492 31.823 -0.002 0.000 0.984 138 V HN -0.047 nan 8.190 nan 0.000 0.451 139 K N 4.067 124.352 120.400 -0.191 0.000 2.378 139 K HA 0.378 4.692 4.320 -0.009 0.000 0.288 139 K C -0.636 176.085 176.600 0.202 0.000 1.057 139 K CA 0.136 56.384 56.287 -0.064 0.000 0.971 139 K CB 0.820 33.084 32.500 -0.393 0.000 0.975 139 K HN 0.455 nan 8.250 nan 0.000 0.475 140 V N 4.879 124.967 119.914 0.289 0.000 2.376 140 V HA 0.168 4.283 4.120 -0.009 0.000 0.287 140 V C -0.764 175.380 176.094 0.084 0.000 1.015 140 V CA -1.112 61.282 62.300 0.157 0.000 0.834 140 V CB 0.456 32.342 31.823 0.105 0.000 1.001 140 V HN 0.630 nan 8.190 nan 0.000 0.428 141 Y N 3.557 123.490 120.300 -0.612 0.000 2.411 141 Y HA 0.257 4.801 4.550 -0.010 0.000 0.333 141 Y C 0.969 176.640 175.900 -0.382 0.000 1.186 141 Y CA 0.281 57.755 58.100 -1.042 0.000 1.381 141 Y CB 1.060 38.495 38.460 -1.708 0.000 1.273 141 Y HN 0.614 nan 8.280 nan 0.000 0.546 142 S N 8.655 123.909 115.700 -0.743 0.000 2.422 142 S HA 0.221 4.685 4.470 -0.009 0.000 0.283 142 S C -2.469 171.828 174.600 -0.505 0.000 1.163 142 S CA -1.112 56.829 58.200 -0.432 0.000 1.054 142 S CB 0.233 63.239 63.200 -0.324 0.000 0.967 142 S HN 0.512 nan 8.310 nan 0.000 0.499 143 P HA -0.010 nan 4.420 nan 0.000 0.263 143 P C -0.284 176.919 177.300 -0.160 0.000 1.175 143 P CA 0.124 63.088 63.100 -0.227 0.000 0.761 143 P CB 0.377 31.674 31.700 -0.671 0.000 0.794 144 D N 2.930 123.334 120.400 0.007 0.000 2.344 144 D HA 0.304 4.938 4.640 -0.009 0.000 0.244 144 D C 0.287 176.550 176.300 -0.061 0.000 1.134 144 D CA 0.614 54.614 54.000 0.000 0.000 0.930 144 D CB 0.527 41.373 40.800 0.077 0.000 1.175 144 D HN 0.268 nan 8.370 nan 0.000 0.437 145 M N 1.900 121.475 119.600 -0.041 0.000 2.284 145 M HA 0.199 4.674 4.480 -0.009 0.000 0.281 145 M C -0.751 175.547 176.300 -0.004 0.000 1.083 145 M CA -0.949 54.328 55.300 -0.038 0.000 0.965 145 M CB 2.367 34.935 32.600 -0.054 0.000 1.717 145 M HN 0.318 nan 8.290 nan 0.000 0.479 146 N N 1.422 120.129 118.700 0.011 0.000 2.509 146 N HA 0.519 5.254 4.740 -0.009 0.000 0.280 146 N C -1.593 173.952 175.510 0.059 0.000 1.306 146 N CA -0.873 52.197 53.050 0.033 0.000 0.782 146 N CB 1.754 40.263 38.487 0.037 0.000 1.493 146 N HN 0.390 nan 8.380 nan 0.000 0.498 147 K N 1.089 121.543 120.400 0.089 0.000 2.250 147 K HA 0.234 4.548 4.320 -0.009 0.000 0.280 147 K C -0.234 176.510 176.600 0.239 0.000 1.098 147 K CA -0.302 56.079 56.287 0.155 0.000 0.916 147 K CB 0.180 32.766 32.500 0.143 0.000 1.209 147 K HN 0.723 nan 8.250 nan 0.000 0.461 148 S N 2.353 118.163 115.700 0.184 0.000 2.549 148 S HA 0.516 4.980 4.470 -0.009 0.000 0.297 148 S C -0.235 174.373 174.600 0.014 0.000 1.115 148 S CA -0.885 57.396 58.200 0.134 0.000 1.059 148 S CB 1.034 64.264 63.200 0.050 0.000 1.046 148 S HN 0.393 nan 8.310 nan 0.000 0.506 149 F N 1.796 121.539 119.950 -0.345 0.000 2.382 149 F HA 0.505 5.026 4.527 -0.009 0.000 0.331 149 F C 0.392 175.997 175.800 -0.325 0.000 1.121 149 F CA -0.421 57.140 58.000 -0.731 0.000 1.183 149 F CB 0.642 39.142 39.000 -0.834 0.000 1.207 149 F HN 0.785 nan 8.300 nan 0.000 0.555 150 E N 4.496 123.957 120.200 -1.232 0.000 2.378 150 E HA 0.374 4.718 4.350 -0.009 0.000 0.265 150 E C 0.093 176.059 176.600 -1.057 0.000 0.932 150 E CA -0.616 55.295 56.400 -0.815 0.000 0.795 150 E CB 2.410 31.828 29.700 -0.470 0.000 1.296 150 E HN 0.623 nan 8.360 nan 0.000 0.438 151 I N -0.115 120.156 120.570 -0.498 0.000 4.187 151 I HA -0.019 4.145 4.170 -0.009 0.000 0.326 151 I C 1.433 177.424 176.117 -0.210 0.000 1.302 151 I CA 0.185 61.297 61.300 -0.313 0.000 1.196 151 I CB 0.448 38.364 38.000 -0.140 0.000 1.095 151 I HN 0.258 nan 8.210 nan 0.000 0.411 152 S N 0.355 115.932 115.700 -0.205 0.000 2.500 152 S HA -0.043 4.422 4.470 -0.009 0.000 0.239 152 S C 0.848 175.374 174.600 -0.123 0.000 0.989 152 S CA 0.856 58.978 58.200 -0.130 0.000 0.951 152 S CB -0.196 62.936 63.200 -0.113 0.000 0.759 152 S HN 0.522 nan 8.310 nan 0.000 0.523 153 S N -1.978 113.612 115.700 -0.183 0.000 2.694 153 S HA 0.532 4.996 4.470 -0.009 0.000 0.273 153 S C 0.202 174.692 174.600 -0.184 0.000 1.180 153 S CA -0.047 58.074 58.200 -0.132 0.000 0.864 153 S CB 0.525 63.667 63.200 -0.098 0.000 1.198 153 S HN 0.145 nan 8.310 nan 0.000 0.499 154 G N 0.779 109.553 108.800 -0.043 0.000 3.277 154 G HA2 0.254 4.209 3.960 -0.009 0.000 0.243 154 G HA3 0.254 4.209 3.960 -0.009 0.000 0.243 154 G C 0.252 175.298 174.900 0.243 0.000 1.107 154 G CA -0.156 45.021 45.100 0.128 0.000 0.771 154 G HN 0.400 nan 8.290 nan 0.000 0.544 155 R N -0.311 120.220 120.500 0.051 0.000 2.549 155 R HA 0.420 4.754 4.340 -0.009 0.000 0.267 155 R C -1.164 175.187 176.300 0.084 0.000 1.045 155 R CA -0.664 55.519 56.100 0.139 0.000 1.115 155 R CB 0.585 30.932 30.300 0.078 0.000 1.121 155 R HN 0.164 nan 8.270 nan 0.000 0.543 156 Y N 0.279 120.664 120.300 0.143 0.000 2.361 156 Y HA 0.349 4.893 4.550 -0.010 0.000 0.332 156 Y C 0.676 176.610 175.900 0.057 0.000 1.101 156 Y CA 0.127 58.312 58.100 0.141 0.000 1.137 156 Y CB 1.460 40.015 38.460 0.158 0.000 1.207 156 Y HN 0.279 nan 8.280 nan 0.000 0.463 157 K N 2.210 122.701 120.400 0.151 0.000 2.477 157 K HA 0.289 4.603 4.320 -0.009 0.000 0.255 157 K C -1.147 175.506 176.600 0.087 0.000 0.952 157 K CA -0.855 55.486 56.287 0.091 0.000 0.826 157 K CB 1.625 34.141 32.500 0.025 0.000 1.331 157 K HN 0.824 nan 8.250 nan 0.000 0.437 158 N N 2.040 120.781 118.700 0.069 0.000 2.513 158 N HA 0.083 4.817 4.740 -0.009 0.000 0.268 158 N C -1.283 174.246 175.510 0.032 0.000 1.180 158 N CA 0.184 53.266 53.050 0.053 0.000 0.948 158 N CB 0.457 38.973 38.487 0.048 0.000 1.083 158 N HN 0.499 nan 8.380 nan 0.000 0.455 159 N N 1.623 120.333 118.700 0.017 0.000 2.264 159 N HA 0.278 5.013 4.740 -0.009 0.000 0.288 159 N C -0.961 174.527 175.510 -0.036 0.000 1.094 159 N CA -0.765 52.282 53.050 -0.005 0.000 0.817 159 N CB 1.962 40.449 38.487 -0.000 0.000 1.604 159 N HN 0.474 nan 8.380 nan 0.000 0.473 160 I N -0.305 120.220 120.570 -0.075 0.000 2.638 160 I HA 0.539 4.703 4.170 -0.009 0.000 0.286 160 I C 0.275 176.348 176.117 -0.073 0.000 1.088 160 I CA 0.264 61.488 61.300 -0.128 0.000 1.397 160 I CB 0.961 38.807 38.000 -0.256 0.000 1.414 160 I HN 0.519 nan 8.210 nan 0.000 0.566 161 T N 3.321 117.841 114.554 -0.057 0.000 2.907 161 T HA 0.549 4.893 4.350 -0.009 0.000 0.290 161 T C 0.029 174.723 174.700 -0.010 0.000 1.066 161 T CA -1.193 60.894 62.100 -0.021 0.000 1.012 161 T CB 1.144 70.010 68.868 -0.003 0.000 1.184 161 T HN 0.625 nan 8.240 nan 0.000 0.522 162 M N 1.756 121.361 119.600 0.008 0.000 2.238 162 M HA 0.317 4.791 4.480 -0.009 0.000 0.347 162 M C -2.300 174.019 176.300 0.033 0.000 1.173 162 M CA -2.069 53.246 55.300 0.026 0.000 1.147 162 M CB -0.098 32.553 32.600 0.086 0.000 1.547 162 M HN 0.496 nan 8.290 nan 0.000 0.455 163 P HA 0.086 nan 4.420 nan 0.000 0.271 163 P C -0.256 177.037 177.300 -0.011 0.000 1.216 163 P CA -0.288 62.777 63.100 -0.059 0.000 0.771 163 P CB 0.338 31.836 31.700 -0.338 0.000 0.864 164 N N 3.147 121.830 118.700 -0.028 0.000 2.453 164 N HA -0.017 4.717 4.740 -0.009 0.000 0.253 164 N C 1.021 176.474 175.510 -0.096 0.000 1.252 164 N CA -0.192 52.816 53.050 -0.070 0.000 0.917 164 N CB 0.484 38.949 38.487 -0.035 0.000 1.117 164 N HN 0.250 nan 8.380 nan 0.000 0.442 165 I N 2.005 122.480 120.570 -0.159 0.000 2.454 165 I HA -0.183 3.981 4.170 -0.009 0.000 0.254 165 I C 2.042 178.090 176.117 -0.114 0.000 1.156 165 I CA 1.304 62.513 61.300 -0.151 0.000 1.433 165 I CB -0.715 37.172 38.000 -0.188 0.000 1.082 165 I HN 0.748 nan 8.210 nan 0.000 0.432 166 E N 0.577 120.731 120.200 -0.076 0.000 2.152 166 E HA -0.209 4.135 4.350 -0.009 0.000 0.192 166 E C 1.711 178.312 176.600 0.001 0.000 0.983 166 E CA 1.093 57.467 56.400 -0.042 0.000 0.818 166 E CB -0.067 29.626 29.700 -0.013 0.000 0.758 166 E HN 0.616 nan 8.360 nan 0.000 0.467 167 N N 0.304 119.015 118.700 0.017 0.000 2.084 167 N HA -0.158 4.576 4.740 -0.009 0.000 0.190 167 N C 2.135 177.705 175.510 0.100 0.000 1.030 167 N CA 1.590 54.699 53.050 0.098 0.000 0.849 167 N CB -0.043 38.496 38.487 0.086 0.000 1.012 167 N HN 0.147 nan 8.380 nan 0.000 0.423 168 V N -0.484 119.392 119.914 -0.062 0.000 2.667 168 V HA -0.045 4.069 4.120 -0.009 0.000 0.252 168 V C 1.884 178.006 176.094 0.046 0.000 1.065 168 V CA 1.142 63.418 62.300 -0.040 0.000 1.083 168 V CB -0.454 31.029 31.823 -0.568 0.000 0.692 168 V HN 0.110 nan 8.190 nan 0.000 0.468 169 L N 1.594 122.792 121.223 -0.043 0.000 2.056 169 L HA -0.008 4.326 4.340 -0.009 0.000 0.207 169 L C 2.489 179.331 176.870 -0.047 0.000 1.078 169 L CA 2.403 57.181 54.840 -0.103 0.000 0.749 169 L CB -1.589 40.350 42.059 -0.199 0.000 0.901 169 L HN 0.574 nan 8.230 nan 0.000 0.433 170 N N -1.106 117.625 118.700 0.051 0.000 2.216 170 N HA -0.236 4.498 4.740 -0.009 0.000 0.183 170 N C 1.808 177.427 175.510 0.183 0.000 1.017 170 N CA 0.947 54.057 53.050 0.099 0.000 0.861 170 N CB -0.217 38.353 38.487 0.138 0.000 0.986 170 N HN 0.220 nan 8.380 nan 0.000 0.428 171 F N -0.048 119.990 119.950 0.146 0.000 2.259 171 F HA 0.060 4.580 4.527 -0.010 0.000 0.298 171 F C 1.790 177.692 175.800 0.170 0.000 1.088 171 F CA 0.757 58.894 58.000 0.229 0.000 1.358 171 F CB -0.057 39.170 39.000 0.378 0.000 1.040 171 F HN -0.090 nan 8.300 nan 0.000 0.505 172 V N -0.209 119.715 119.914 0.016 0.000 2.725 172 V HA -0.104 4.011 4.120 -0.009 0.000 0.247 172 V C 1.576 177.509 176.094 -0.269 0.000 1.058 172 V CA 0.764 62.790 62.300 -0.456 0.000 1.080 172 V CB -0.138 31.332 31.823 -0.587 0.000 0.713 172 V HN 0.140 nan 8.190 nan 0.000 0.465 173 L N 0.632 121.750 121.223 -0.175 0.000 2.685 173 L HA 0.337 4.671 4.340 -0.009 0.000 0.233 173 L C 0.049 176.906 176.870 -0.023 0.000 1.173 173 L CA 0.514 55.263 54.840 -0.153 0.000 0.961 173 L CB -1.549 40.288 42.059 -0.371 0.000 1.217 173 L HN 0.370 nan 8.230 nan 0.000 0.478 174 N N 0.000 118.707 118.700 0.012 0.000 1.763 174 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 174 N CA 0.000 53.068 53.050 0.031 0.000 0.885 174 N CB 0.000 38.504 38.487 0.029 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667