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 2g74_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE FRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.571 176.600 -0.048 0.000 1.382 4 E CA 0.000 56.330 56.400 -0.116 0.000 0.976 4 E CB 0.000 29.628 29.700 -0.121 0.000 0.812 5 H N 0.166 119.221 119.070 -0.024 0.000 2.949 5 H HA 0.791 5.332 4.556 -0.024 0.000 0.356 5 H C -0.760 174.528 175.328 -0.066 0.000 1.212 5 H CA -0.686 55.332 56.048 -0.050 0.000 1.136 5 H CB 1.623 31.365 29.762 -0.034 0.000 1.869 5 H HN 0.351 nan 8.280 nan 0.000 0.556 6 V N -0.555 119.412 119.914 0.088 0.000 2.815 6 V HA 0.583 4.694 4.120 -0.014 0.000 0.314 6 V C -0.298 175.858 176.094 0.103 0.000 1.064 6 V CA -1.100 61.223 62.300 0.038 0.000 0.952 6 V CB 1.671 33.313 31.823 -0.300 0.000 1.020 6 V HN 0.686 nan 8.190 nan 0.000 0.439 7 I N 3.728 124.398 120.570 0.167 0.000 2.330 7 I HA 0.387 4.549 4.170 -0.014 0.000 0.289 7 I C -0.115 176.058 176.117 0.094 0.000 1.001 7 I CA -0.412 60.947 61.300 0.098 0.000 1.193 7 I CB 1.450 39.518 38.000 0.114 0.000 1.345 7 I HN 0.516 nan 8.210 nan 0.000 0.461 8 L N 7.174 128.415 121.223 0.029 0.000 2.426 8 L HA 0.348 4.679 4.340 -0.014 0.000 0.271 8 L C -0.465 176.419 176.870 0.023 0.000 1.169 8 L CA -0.150 54.707 54.840 0.027 0.000 0.836 8 L CB 0.480 42.530 42.059 -0.016 0.000 1.112 8 L HN 0.431 nan 8.230 nan 0.000 0.465 9 L N 3.102 124.338 121.223 0.021 0.000 2.385 9 L HA 0.395 4.727 4.340 -0.014 0.000 0.273 9 L C 0.160 177.027 176.870 -0.005 0.000 0.990 9 L CA -0.593 54.252 54.840 0.007 0.000 0.821 9 L CB 1.758 43.819 42.059 0.004 0.000 1.279 9 L HN 0.712 nan 8.230 nan 0.000 0.412 10 N N 1.936 120.633 118.700 -0.006 0.000 2.294 10 N HA 0.255 4.987 4.740 -0.014 0.000 0.275 10 N C 1.193 176.696 175.510 -0.012 0.000 1.291 10 N CA -0.087 52.958 53.050 -0.009 0.000 0.933 10 N CB 0.690 39.173 38.487 -0.007 0.000 1.096 10 N HN 0.623 nan 8.380 nan 0.000 0.525 11 A N -0.206 122.607 122.820 -0.011 0.000 1.852 11 A HA -0.265 4.047 4.320 -0.014 0.000 0.217 11 A C 1.485 179.062 177.584 -0.011 0.000 1.215 11 A CA 1.807 53.837 52.037 -0.012 0.000 0.641 11 A CB -1.117 17.878 19.000 -0.008 0.000 0.838 11 A HN 0.817 nan 8.150 nan 0.000 0.450 12 Q N -0.556 119.241 119.800 -0.006 0.000 2.631 12 Q HA 0.412 4.744 4.340 -0.014 0.000 0.210 12 Q C 0.729 176.727 176.000 -0.004 0.000 1.094 12 Q CA 0.596 56.397 55.803 -0.003 0.000 1.055 12 Q CB 0.127 28.866 28.738 0.001 0.000 1.261 12 Q HN 0.323 nan 8.270 nan 0.000 0.615 13 G N 0.536 109.336 108.800 0.000 0.000 3.574 13 G HA2 0.336 4.288 3.960 -0.014 0.000 0.262 13 G HA3 0.336 4.288 3.960 -0.014 0.000 0.262 13 G C -0.698 174.207 174.900 0.009 0.000 1.231 13 G CA -0.246 44.855 45.100 0.002 0.000 1.608 13 G HN 0.299 nan 8.290 nan 0.000 0.628 14 V N 1.164 121.082 119.914 0.006 0.000 2.488 14 V HA 0.175 4.286 4.120 -0.014 0.000 0.277 14 V C -1.912 174.186 176.094 0.007 0.000 1.046 14 V CA -1.930 60.375 62.300 0.008 0.000 0.986 14 V CB 1.464 33.289 31.823 0.004 0.000 0.989 14 V HN 0.137 nan 8.190 nan 0.000 0.475 15 P HA 0.077 nan 4.420 nan 0.000 0.262 15 P C 0.779 178.076 177.300 -0.004 0.000 1.199 15 P CA 0.395 63.500 63.100 0.008 0.000 0.763 15 P CB 0.417 32.124 31.700 0.012 0.000 0.790 16 T N 0.320 114.867 114.554 -0.010 0.000 3.010 16 T HA 0.519 4.860 4.350 -0.014 0.000 0.257 16 T C 0.671 175.354 174.700 -0.030 0.000 1.020 16 T CA 0.159 62.248 62.100 -0.018 0.000 0.938 16 T CB 0.128 68.987 68.868 -0.016 0.000 1.049 16 T HN 0.527 nan 8.240 nan 0.000 0.522 17 G N 0.832 109.609 108.800 -0.039 0.000 2.317 17 G HA2 0.463 4.414 3.960 -0.014 0.000 0.293 17 G HA3 0.463 4.414 3.960 -0.014 0.000 0.293 17 G C -1.257 173.595 174.900 -0.081 0.000 1.287 17 G CA -0.203 44.861 45.100 -0.061 0.000 0.850 17 G HN 0.741 nan 8.290 nan 0.000 0.515 18 T N -1.977 112.513 114.554 -0.107 0.000 2.883 18 T HA 0.823 5.164 4.350 -0.014 0.000 0.296 18 T C -0.767 173.876 174.700 -0.096 0.000 1.117 18 T CA -0.803 61.220 62.100 -0.128 0.000 1.006 18 T CB 2.017 70.724 68.868 -0.268 0.000 1.191 18 T HN 0.786 nan 8.240 nan 0.000 0.508 19 L N 0.677 121.848 121.223 -0.086 0.000 2.371 19 L HA 0.571 4.902 4.340 -0.014 0.000 0.262 19 L C 0.082 176.923 176.870 -0.048 0.000 1.006 19 L CA -1.226 53.563 54.840 -0.085 0.000 0.818 19 L CB 2.129 44.102 42.059 -0.144 0.000 1.354 19 L HN 0.760 nan 8.230 nan 0.000 0.415 20 E N 2.071 122.256 120.200 -0.026 0.000 2.413 20 E HA -0.057 4.285 4.350 -0.014 0.000 0.263 20 E C 0.361 176.950 176.600 -0.018 0.000 1.015 20 E CA 0.269 56.675 56.400 0.011 0.000 0.916 20 E CB 1.193 30.908 29.700 0.025 0.000 0.947 20 E HN 0.556 nan 8.360 nan 0.000 0.440 21 K N 3.662 124.063 120.400 0.001 0.000 2.026 21 K HA -0.224 4.088 4.320 -0.014 0.000 0.208 21 K C 1.878 178.518 176.600 0.067 0.000 1.048 21 K CA 1.310 57.576 56.287 -0.034 0.000 0.929 21 K CB -0.237 32.250 32.500 -0.022 0.000 0.713 21 K HN 0.552 nan 8.250 nan 0.000 0.439 22 Y N 0.556 120.863 120.300 0.011 0.000 2.114 22 Y HA -0.195 4.340 4.550 -0.025 0.000 0.284 22 Y C 2.072 177.988 175.900 0.027 0.000 1.143 22 Y CA 1.773 59.896 58.100 0.039 0.000 1.135 22 Y CB -0.347 38.121 38.460 0.013 0.000 0.980 22 Y HN 0.174 nan 8.280 nan 0.000 0.499 23 A N -0.245 122.663 122.820 0.146 0.000 2.131 23 A HA -0.125 4.187 4.320 -0.014 0.000 0.220 23 A C 2.211 179.749 177.584 -0.077 0.000 1.158 23 A CA 1.575 53.638 52.037 0.043 0.000 0.665 23 A CB -1.186 17.831 19.000 0.028 0.000 0.795 23 A HN 0.528 nan 8.150 nan 0.000 0.460 24 A N -1.217 121.499 122.820 -0.173 0.000 2.072 24 A HA 0.114 4.426 4.320 -0.014 0.000 0.216 24 A C 0.655 177.951 177.584 -0.480 0.000 1.156 24 A CA 0.387 52.191 52.037 -0.388 0.000 0.701 24 A CB -0.332 18.285 19.000 -0.638 0.000 0.816 24 A HN 0.607 nan 8.150 nan 0.000 0.458 25 H N 0.343 119.279 119.070 -0.222 0.000 2.641 25 H HA 0.467 5.015 4.556 -0.014 0.000 0.295 25 H C 0.532 175.773 175.328 -0.145 0.000 1.070 25 H CA 0.493 56.440 56.048 -0.169 0.000 1.257 25 H CB 0.879 30.533 29.762 -0.180 0.000 1.393 25 H HN 0.406 nan 8.280 nan 0.000 0.464 26 T N -1.246 113.295 114.554 -0.022 0.000 2.591 26 T HA 0.571 4.912 4.350 -0.014 0.000 0.274 26 T C 1.318 176.008 174.700 -0.018 0.000 0.945 26 T CA -0.354 61.729 62.100 -0.029 0.000 1.087 26 T CB 0.743 69.588 68.868 -0.038 0.000 1.416 26 T HN 0.328 nan 8.240 nan 0.000 0.514 27 A N -0.327 122.480 122.820 -0.022 0.000 2.167 27 A HA 0.212 4.523 4.320 -0.014 0.000 0.214 27 A C 0.924 178.504 177.584 -0.008 0.000 1.151 27 A CA 0.741 52.768 52.037 -0.016 0.000 0.735 27 A CB -0.567 18.423 19.000 -0.018 0.000 0.802 27 A HN 0.728 nan 8.150 nan 0.000 0.467 28 D N 0.157 120.548 120.400 -0.015 0.000 2.788 28 D HA 0.124 4.755 4.640 -0.014 0.000 0.289 28 D C -0.443 175.842 176.300 -0.026 0.000 1.340 28 D CA 0.094 54.084 54.000 -0.016 0.000 0.831 28 D CB 0.131 40.918 40.800 -0.020 0.000 1.103 28 D HN 0.076 nan 8.370 nan 0.000 0.476 29 T N 1.368 115.910 114.554 -0.020 0.000 2.866 29 T HA 0.022 4.364 4.350 -0.014 0.000 0.293 29 T C 0.929 175.616 174.700 -0.022 0.000 1.005 29 T CA 0.316 62.392 62.100 -0.040 0.000 1.162 29 T CB 0.873 69.753 68.868 0.019 0.000 0.968 29 T HN -0.021 nan 8.240 nan 0.000 0.530 30 R N 1.619 122.093 120.500 -0.043 0.000 2.500 30 R HA 0.376 4.708 4.340 -0.014 0.000 0.275 30 R C -0.034 176.314 176.300 0.080 0.000 1.051 30 R CA -1.098 54.997 56.100 -0.009 0.000 1.088 30 R CB 0.462 30.738 30.300 -0.039 0.000 1.063 30 R HN 0.401 nan 8.270 nan 0.000 0.511 31 L N 4.854 126.092 121.223 0.025 0.000 2.640 31 L HA -0.074 4.257 4.340 -0.014 0.000 0.280 31 L C -0.125 176.792 176.870 0.078 0.000 1.229 31 L CA 1.199 56.033 54.840 -0.009 0.000 0.919 31 L CB -0.341 41.687 42.059 -0.051 0.000 1.168 31 L HN 0.661 nan 8.230 nan 0.000 0.496 32 H N 3.273 122.297 119.070 -0.076 0.000 2.943 32 H HA 0.434 4.987 4.556 -0.005 0.000 0.323 32 H C -1.321 174.016 175.328 0.015 0.000 1.296 32 H CA -1.412 54.617 56.048 -0.031 0.000 1.155 32 H CB 0.892 30.629 29.762 -0.043 0.000 1.882 32 H HN 0.495 nan 8.280 nan 0.000 0.553 33 L N 0.966 122.264 121.223 0.124 0.000 2.326 33 L HA 0.644 4.976 4.340 -0.014 0.000 0.278 33 L C -0.210 176.750 176.870 0.149 0.000 1.092 33 L CA 0.243 55.139 54.840 0.094 0.000 0.810 33 L CB 0.364 42.507 42.059 0.139 0.000 1.153 33 L HN 0.966 nan 8.230 nan 0.000 0.439 34 A N 3.845 126.704 122.820 0.064 0.000 2.567 34 A HA 0.838 5.149 4.320 -0.014 0.000 0.289 34 A C -1.427 176.240 177.584 0.138 0.000 1.177 34 A CA -0.427 51.620 52.037 0.016 0.000 0.694 34 A CB 1.064 19.924 19.000 -0.234 0.000 1.292 34 A HN 0.734 nan 8.150 nan 0.000 0.425 35 F N -1.512 118.430 119.950 -0.013 0.000 2.629 35 F HA 0.893 5.408 4.527 -0.020 0.000 0.316 35 F C -0.405 175.442 175.800 0.078 0.000 1.081 35 F CA -0.829 57.247 58.000 0.126 0.000 0.954 35 F CB 1.668 40.767 39.000 0.166 0.000 1.337 35 F HN 0.377 nan 8.300 nan 0.000 0.474 36 S N 1.100 116.989 115.700 0.314 0.000 2.521 36 S HA 0.689 5.151 4.470 -0.014 0.000 0.295 36 S C -1.265 173.623 174.600 0.480 0.000 1.098 36 S CA -0.649 57.671 58.200 0.200 0.000 0.999 36 S CB 1.702 65.009 63.200 0.179 0.000 1.034 36 S HN 0.831 nan 8.310 nan 0.000 0.483 37 S N 1.772 117.683 115.700 0.351 0.000 2.536 37 S HA 0.731 5.192 4.470 -0.014 0.000 0.287 37 S C -2.148 172.569 174.600 0.196 0.000 1.101 37 S CA -0.571 57.870 58.200 0.401 0.000 0.950 37 S CB 0.537 63.961 63.200 0.373 0.000 1.056 37 S HN 0.616 nan 8.310 nan 0.000 0.481 38 W N 4.499 125.815 121.300 0.028 0.000 2.362 38 W HA 0.571 5.223 4.660 -0.015 0.000 0.316 38 W C -0.853 175.585 176.519 -0.135 0.000 1.024 38 W CA -0.590 56.694 57.345 -0.102 0.000 1.270 38 W CB 0.794 30.204 29.460 -0.083 0.000 1.273 38 W HN 0.364 nan 8.180 nan 0.000 0.424 39 L N 4.114 125.296 121.223 -0.069 0.000 2.309 39 L HA 0.620 4.951 4.340 -0.014 0.000 0.282 39 L C -0.701 176.112 176.870 -0.096 0.000 1.036 39 L CA -0.832 54.016 54.840 0.013 0.000 0.806 39 L CB 0.741 42.808 42.059 0.014 0.000 1.220 39 L HN 0.155 nan 8.230 nan 0.000 0.429 40 F N 1.008 121.098 119.950 0.233 0.000 2.546 40 F HA 0.411 4.929 4.527 -0.014 0.000 0.320 40 F C 0.395 176.418 175.800 0.372 0.000 1.076 40 F CA -1.031 57.184 58.000 0.358 0.000 0.928 40 F CB 1.421 40.620 39.000 0.332 0.000 1.189 40 F HN 0.500 nan 8.300 nan 0.000 0.465 41 N N 0.835 119.824 118.700 0.482 0.000 2.476 41 N HA 0.452 5.184 4.740 -0.014 0.000 0.287 41 N C 0.687 176.281 175.510 0.139 0.000 1.262 41 N CA -0.201 52.933 53.050 0.140 0.000 0.980 41 N CB 0.016 38.286 38.487 -0.361 0.000 1.163 41 N HN 0.603 nan 8.380 nan 0.000 0.592 42 A N -0.719 122.124 122.820 0.038 0.000 2.019 42 A HA -0.119 4.192 4.320 -0.014 0.000 0.219 42 A C 1.617 179.221 177.584 0.034 0.000 1.164 42 A CA 1.338 53.400 52.037 0.040 0.000 0.644 42 A CB -0.571 18.431 19.000 0.004 0.000 0.805 42 A HN 0.546 nan 8.150 nan 0.000 0.449 43 K N -1.370 119.037 120.400 0.012 0.000 2.486 43 K HA 0.186 4.497 4.320 -0.014 0.000 0.194 43 K C 1.188 177.841 176.600 0.089 0.000 1.033 43 K CA 0.665 56.966 56.287 0.024 0.000 1.004 43 K CB -0.333 32.157 32.500 -0.016 0.000 0.798 43 K HN 0.775 nan 8.250 nan 0.000 0.495 44 G N 0.540 109.444 108.800 0.173 0.000 2.157 44 G HA2 -0.286 3.665 3.960 -0.014 0.000 0.248 44 G HA3 -0.286 3.665 3.960 -0.014 0.000 0.248 44 G C -0.272 174.873 174.900 0.408 0.000 0.979 44 G CA -0.047 45.215 45.100 0.271 0.000 0.650 44 G HN 0.370 nan 8.290 nan 0.000 0.529 45 Q N -0.526 119.482 119.800 0.346 0.000 2.327 45 Q HA 0.562 4.893 4.340 -0.014 0.000 0.254 45 Q C 0.123 176.408 176.000 0.475 0.000 0.952 45 Q CA -0.558 55.476 55.803 0.386 0.000 0.884 45 Q CB 1.696 30.641 28.738 0.346 0.000 1.224 45 Q HN 0.366 nan 8.270 nan 0.000 0.422 46 L N 3.463 124.822 121.223 0.226 0.000 2.290 46 L HA 0.236 4.567 4.340 -0.014 0.000 0.284 46 L C -1.100 175.682 176.870 -0.147 0.000 1.078 46 L CA -0.405 54.316 54.840 -0.198 0.000 0.815 46 L CB 0.665 42.559 42.059 -0.276 0.000 1.162 46 L HN 0.496 nan 8.230 nan 0.000 0.435 47 L N 6.818 127.767 121.223 -0.456 0.000 2.369 47 L HA 0.409 4.741 4.340 -0.014 0.000 0.279 47 L C -0.701 175.891 176.870 -0.464 0.000 1.108 47 L CA 0.360 54.720 54.840 -0.800 0.000 0.852 47 L CB 0.750 42.130 42.059 -1.132 0.000 1.169 47 L HN 0.441 nan 8.230 nan 0.000 0.452 48 V N 4.228 123.967 119.914 -0.292 0.000 2.483 48 V HA 0.709 4.820 4.120 -0.014 0.000 0.295 48 V C 0.326 176.465 176.094 0.075 0.000 1.035 48 V CA -0.314 61.911 62.300 -0.124 0.000 0.896 48 V CB 1.726 33.523 31.823 -0.044 0.000 0.986 48 V HN 0.914 nan 8.190 nan 0.000 0.447 49 T N 1.772 116.362 114.554 0.059 0.000 2.930 49 T HA 0.718 5.059 4.350 -0.014 0.000 0.290 49 T C -0.616 173.999 174.700 -0.141 0.000 1.052 49 T CA -0.953 61.154 62.100 0.012 0.000 1.017 49 T CB 2.205 71.013 68.868 -0.099 0.000 1.137 49 T HN 0.625 nan 8.240 nan 0.000 0.511 50 R N 0.503 120.712 120.500 -0.484 0.000 2.393 50 R HA 0.475 4.807 4.340 -0.014 0.000 0.315 50 R C -0.370 175.705 176.300 -0.374 0.000 0.952 50 R CA -0.768 54.869 56.100 -0.770 0.000 0.842 50 R CB 1.026 30.386 30.300 -1.567 0.000 1.163 50 R HN 0.654 nan 8.270 nan 0.000 0.450 51 R N 2.154 122.515 120.500 -0.231 0.000 2.590 51 R HA 0.194 4.526 4.340 -0.014 0.000 0.274 51 R C 0.157 176.401 176.300 -0.094 0.000 1.061 51 R CA 0.036 56.081 56.100 -0.093 0.000 1.081 51 R CB 0.810 31.123 30.300 0.023 0.000 0.984 51 R HN 0.645 nan 8.270 nan 0.000 0.448 52 A N 2.908 125.696 122.820 -0.053 0.000 2.492 52 A HA -0.011 4.301 4.320 -0.014 0.000 0.236 52 A C 1.222 178.793 177.584 -0.022 0.000 1.078 52 A CA -0.147 51.865 52.037 -0.042 0.000 0.773 52 A CB 0.083 19.074 19.000 -0.014 0.000 1.023 52 A HN 0.853 nan 8.150 nan 0.000 0.504 53 L N 1.441 122.650 121.223 -0.023 0.000 2.456 53 L HA -0.123 4.209 4.340 -0.014 0.000 0.224 53 L C 2.267 179.146 176.870 0.016 0.000 1.148 53 L CA 1.386 56.221 54.840 -0.008 0.000 0.825 53 L CB -0.381 41.670 42.059 -0.013 0.000 0.937 53 L HN 0.876 nan 8.230 nan 0.000 0.450 54 S N -2.412 113.304 115.700 0.027 0.000 2.575 54 S HA 0.084 4.545 4.470 -0.014 0.000 0.215 54 S C 0.807 175.460 174.600 0.089 0.000 0.966 54 S CA -0.357 57.876 58.200 0.055 0.000 0.911 54 S CB -0.097 63.133 63.200 0.050 0.000 0.780 54 S HN 0.080 nan 8.310 nan 0.000 0.514 55 K N 2.376 122.820 120.400 0.073 0.000 2.489 55 K HA 0.130 4.442 4.320 -0.014 0.000 0.278 55 K C 0.951 177.586 176.600 0.059 0.000 1.000 55 K CA 0.037 56.373 56.287 0.081 0.000 1.012 55 K CB 0.765 33.315 32.500 0.084 0.000 0.903 55 K HN 0.270 nan 8.250 nan 0.000 0.485 56 K N 1.596 121.998 120.400 0.003 0.000 2.097 56 K HA -0.094 4.218 4.320 -0.014 0.000 0.206 56 K C 0.188 176.742 176.600 -0.076 0.000 1.049 56 K CA 1.268 57.494 56.287 -0.103 0.000 0.933 56 K CB 0.203 32.427 32.500 -0.460 0.000 0.717 56 K HN 0.629 nan 8.250 nan 0.000 0.442 57 A N -0.130 122.685 122.820 -0.009 0.000 2.318 57 A HA 0.364 4.676 4.320 -0.014 0.000 0.324 57 A C -0.871 176.948 177.584 0.392 0.000 1.170 57 A CA -0.539 51.569 52.037 0.119 0.000 0.810 57 A CB 0.155 19.327 19.000 0.286 0.000 1.198 57 A HN 0.454 nan 8.150 nan 0.000 0.484 58 W N 1.120 122.499 121.300 0.132 0.000 6.486 58 W HA -0.126 4.523 4.660 -0.019 0.000 0.411 58 W C -2.188 174.373 176.519 0.070 0.000 1.595 58 W CA 0.337 57.765 57.345 0.139 0.000 1.075 58 W CB -1.950 27.670 29.460 0.267 0.000 2.798 58 W HN 0.534 nan 8.180 nan 0.000 1.534 59 P HA 0.179 nan 4.420 nan 0.000 0.269 59 P C 1.000 178.327 177.300 0.045 0.000 1.209 59 P CA 1.691 64.836 63.100 0.075 0.000 0.776 59 P CB 0.666 32.383 31.700 0.029 0.000 0.876 60 G N 0.754 109.544 108.800 -0.017 0.000 2.179 60 G HA2 -0.197 3.755 3.960 -0.014 0.000 0.257 60 G HA3 -0.197 3.755 3.960 -0.014 0.000 0.257 60 G C -0.048 174.780 174.900 -0.120 0.000 1.010 60 G CA -0.007 45.039 45.100 -0.090 0.000 0.736 60 G HN 0.528 nan 8.290 nan 0.000 0.513 61 V N -0.184 119.695 119.914 -0.057 0.000 2.472 61 V HA 0.621 4.733 4.120 -0.014 0.000 0.290 61 V C 0.472 176.494 176.094 -0.119 0.000 1.037 61 V CA -0.940 61.353 62.300 -0.012 0.000 0.908 61 V CB 1.177 33.096 31.823 0.161 0.000 0.985 61 V HN 0.307 nan 8.190 nan 0.000 0.454 62 W N 2.939 124.194 121.300 -0.074 0.000 2.238 62 W HA 0.558 5.210 4.660 -0.012 0.000 0.321 62 W C 0.705 177.184 176.519 -0.067 0.000 1.293 62 W CA 0.533 57.843 57.345 -0.059 0.000 1.204 62 W CB 1.123 30.545 29.460 -0.064 0.000 1.167 62 W HN 0.636 nan 8.180 nan 0.000 0.553 63 T N 1.477 116.106 114.554 0.126 0.000 2.665 63 T HA 0.275 4.617 4.350 -0.014 0.000 0.303 63 T C -0.475 174.058 174.700 -0.279 0.000 1.334 63 T CA -0.924 61.089 62.100 -0.145 0.000 1.011 63 T CB 0.338 69.103 68.868 -0.173 0.000 1.573 63 T HN 0.468 nan 8.240 nan 0.000 0.492 64 N N 0.451 118.839 118.700 -0.520 0.000 2.294 64 N HA 0.286 5.017 4.740 -0.014 0.000 0.248 64 N C 1.282 176.490 175.510 -0.504 0.000 1.300 64 N CA 0.133 52.663 53.050 -0.866 0.000 0.925 64 N CB 0.258 37.710 38.487 -1.724 0.000 1.188 64 N HN 0.373 nan 8.380 nan 0.000 0.512 65 S N -1.164 114.228 115.700 -0.513 0.000 2.359 65 S HA -0.109 4.352 4.470 -0.014 0.000 0.223 65 S C 0.704 175.194 174.600 -0.183 0.000 1.039 65 S CA 1.140 59.155 58.200 -0.309 0.000 1.042 65 S CB -0.310 62.729 63.200 -0.269 0.000 0.915 65 S HN 0.539 nan 8.310 nan 0.000 0.439 66 V N 0.178 120.020 119.914 -0.120 0.000 2.969 66 V HA 0.557 4.668 4.120 -0.014 0.000 0.304 66 V C -1.846 174.204 176.094 -0.072 0.000 1.192 66 V CA -0.969 61.310 62.300 -0.035 0.000 0.962 66 V CB 1.492 33.357 31.823 0.070 0.000 1.045 66 V HN 0.488 nan 8.190 nan 0.000 0.428 67 C N 4.227 123.388 119.300 -0.232 0.000 2.898 67 C HA 1.091 5.542 4.460 -0.014 0.000 0.304 67 C C 0.528 174.987 174.990 -0.885 0.000 1.237 67 C CA -0.040 58.605 59.018 -0.622 0.000 1.529 67 C CB 0.776 28.248 27.740 -0.448 0.000 2.021 67 C HN 1.523 nan 8.230 nan 0.000 0.474 68 G N -0.062 107.789 108.800 -1.583 0.000 2.490 68 G HA2 0.630 4.582 3.960 -0.014 0.000 0.308 68 G HA3 0.630 4.582 3.960 -0.014 0.000 0.308 68 G C -2.307 172.149 174.900 -0.740 0.000 1.286 68 G CA -0.563 43.991 45.100 -0.910 0.000 0.825 68 G HN 0.774 nan 8.290 nan 0.000 0.479 69 H N 0.657 119.765 119.070 0.064 0.000 2.800 69 H HA 0.494 5.050 4.556 -0.001 0.000 0.322 69 H C -2.482 172.978 175.328 0.220 0.000 0.979 69 H CA -1.309 54.838 56.048 0.165 0.000 1.277 69 H CB 1.882 31.733 29.762 0.148 0.000 1.484 69 H HN 0.223 nan 8.280 nan 0.000 0.512 70 P HA -0.029 nan 4.420 nan 0.000 0.268 70 P C -0.190 177.213 177.300 0.172 0.000 1.205 70 P CA -0.186 63.040 63.100 0.209 0.000 0.771 70 P CB 0.856 32.661 31.700 0.176 0.000 0.858 71 Q N 1.245 121.099 119.800 0.089 0.000 2.185 71 Q HA 0.284 4.616 4.340 -0.014 0.000 0.225 71 Q C -0.125 176.053 176.000 0.296 0.000 0.983 71 Q CA -1.091 54.793 55.803 0.135 0.000 0.950 71 Q CB 0.237 28.880 28.738 -0.158 0.000 1.176 71 Q HN 0.287 nan 8.270 nan 0.000 0.510 72 L N 1.274 122.816 121.223 0.532 0.000 2.667 72 L HA 0.023 4.354 4.340 -0.014 0.000 0.278 72 L C 1.333 178.276 176.870 0.120 0.000 1.217 72 L CA 2.311 57.265 54.840 0.190 0.000 0.935 72 L CB -0.829 41.261 42.059 0.053 0.000 1.193 72 L HN 0.967 nan 8.230 nan 0.000 0.493 73 G N 2.614 111.459 108.800 0.076 0.000 2.179 73 G HA2 -0.284 3.668 3.960 -0.014 0.000 0.260 73 G HA3 -0.284 3.668 3.960 -0.014 0.000 0.260 73 G C 0.412 175.335 174.900 0.038 0.000 0.977 73 G CA 0.314 45.443 45.100 0.049 0.000 0.641 73 G HN 0.607 nan 8.290 nan 0.000 0.533 74 E N 1.337 121.563 120.200 0.045 0.000 2.227 74 E HA 0.535 4.877 4.350 -0.014 0.000 0.282 74 E C 1.033 177.632 176.600 -0.001 0.000 1.015 74 E CA 0.118 56.525 56.400 0.013 0.000 0.823 74 E CB 0.647 30.351 29.700 0.007 0.000 1.081 74 E HN 0.468 nan 8.360 nan 0.000 0.396 75 S N 2.871 118.554 115.700 -0.029 0.000 2.600 75 S HA 0.072 4.533 4.470 -0.014 0.000 0.265 75 S C 0.830 175.365 174.600 -0.107 0.000 1.325 75 S CA -0.186 57.991 58.200 -0.039 0.000 1.002 75 S CB 0.967 64.141 63.200 -0.043 0.000 0.921 75 S HN 0.692 nan 8.310 nan 0.000 0.554 76 N N 1.040 119.682 118.700 -0.098 0.000 2.069 76 N HA -0.159 4.572 4.740 -0.014 0.000 0.191 76 N C 1.519 176.673 175.510 -0.593 0.000 1.031 76 N CA 1.661 54.563 53.050 -0.247 0.000 0.852 76 N CB -0.262 38.227 38.487 0.003 0.000 1.018 76 N HN 0.697 nan 8.380 nan 0.000 0.423 77 E N 0.864 120.777 120.200 -0.478 0.000 2.085 77 E HA -0.173 4.168 4.350 -0.014 0.000 0.194 77 E C 1.304 177.668 176.600 -0.393 0.000 0.994 77 E CA 1.108 57.217 56.400 -0.485 0.000 0.801 77 E CB -0.112 29.450 29.700 -0.231 0.000 0.743 77 E HN 0.313 nan 8.360 nan 0.000 0.453 78 D N -0.367 119.866 120.400 -0.277 0.000 2.144 78 D HA -0.051 4.580 4.640 -0.014 0.000 0.200 78 D C 1.791 177.930 176.300 -0.268 0.000 0.978 78 D CA 1.323 55.198 54.000 -0.209 0.000 0.833 78 D CB -0.300 40.425 40.800 -0.125 0.000 0.961 78 D HN 0.206 nan 8.370 nan 0.000 0.470 79 A N 0.447 123.044 122.820 -0.373 0.000 1.972 79 A HA -0.117 4.195 4.320 -0.014 0.000 0.219 79 A C 2.463 179.605 177.584 -0.737 0.000 1.169 79 A CA 1.005 52.787 52.037 -0.425 0.000 0.635 79 A CB -0.585 18.204 19.000 -0.352 0.000 0.810 79 A HN 0.140 nan 8.150 nan 0.000 0.446 80 V N 0.144 119.433 119.914 -1.041 0.000 2.307 80 V HA -0.260 3.852 4.120 -0.014 0.000 0.245 80 V C 2.406 178.321 176.094 -0.297 0.000 1.045 80 V CA 1.999 63.779 62.300 -0.867 0.000 1.024 80 V CB -0.663 30.740 31.823 -0.699 0.000 0.651 80 V HN 0.578 nan 8.190 nan 0.000 0.449 81 I N -0.206 120.214 120.570 -0.251 0.000 2.208 81 I HA -0.289 3.873 4.170 -0.014 0.000 0.245 81 I C 2.757 178.843 176.117 -0.051 0.000 1.097 81 I CA 1.940 63.174 61.300 -0.110 0.000 1.363 81 I CB -0.408 37.533 38.000 -0.098 0.000 1.051 81 I HN 0.247 nan 8.210 nan 0.000 0.413 82 R N 0.804 121.263 120.500 -0.068 0.000 2.073 82 R HA -0.160 4.172 4.340 -0.014 0.000 0.234 82 R C 2.379 178.727 176.300 0.081 0.000 1.134 82 R CA 1.400 57.498 56.100 -0.003 0.000 0.952 82 R CB -0.042 30.238 30.300 -0.034 0.000 0.850 82 R HN 0.146 nan 8.270 nan 0.000 0.433 83 R N -0.036 120.533 120.500 0.115 0.000 2.193 83 R HA -0.013 4.319 4.340 -0.014 0.000 0.213 83 R C 2.201 178.611 176.300 0.184 0.000 1.055 83 R CA 0.731 56.970 56.100 0.231 0.000 0.995 83 R CB -0.888 29.643 30.300 0.384 0.000 0.893 83 R HN 0.373 nan 8.270 nan 0.000 0.459 84 C N 0.073 119.441 119.300 0.113 0.000 2.446 84 C HA -0.003 4.449 4.460 -0.014 0.000 0.277 84 C C 2.669 177.693 174.990 0.057 0.000 1.275 84 C CA 0.478 59.538 59.018 0.071 0.000 1.727 84 C CB -0.609 27.159 27.740 0.046 0.000 2.010 84 C HN 0.451 nan 8.230 nan 0.000 0.486 85 R N -0.897 119.646 120.500 0.070 0.000 2.075 85 R HA -0.111 4.221 4.340 -0.014 0.000 0.232 85 R C 2.178 178.530 176.300 0.086 0.000 1.126 85 R CA 1.534 57.673 56.100 0.064 0.000 0.963 85 R CB -0.467 29.871 30.300 0.064 0.000 0.858 85 R HN 0.655 nan 8.270 nan 0.000 0.435 86 Y N 1.677 121.984 120.300 0.011 0.000 2.220 86 Y HA -0.110 4.438 4.550 -0.003 0.000 0.291 86 Y C 1.671 177.574 175.900 0.007 0.000 1.129 86 Y CA 1.518 59.626 58.100 0.012 0.000 1.161 86 Y CB 0.221 38.695 38.460 0.023 0.000 0.997 86 Y HN 0.021 nan 8.280 nan 0.000 0.522 87 E N -0.548 119.668 120.200 0.026 0.000 2.170 87 E HA 0.018 4.360 4.350 -0.014 0.000 0.191 87 E C 1.320 177.850 176.600 -0.117 0.000 0.981 87 E CA 1.004 57.355 56.400 -0.081 0.000 0.830 87 E CB 0.173 29.892 29.700 0.032 0.000 0.775 87 E HN 0.440 nan 8.360 nan 0.000 0.470 88 L N -0.767 120.409 121.223 -0.078 0.000 2.966 88 L HA 0.310 4.642 4.340 -0.014 0.000 0.262 88 L C 0.994 177.822 176.870 -0.069 0.000 1.165 88 L CA -0.080 54.700 54.840 -0.099 0.000 0.978 88 L CB 0.901 42.898 42.059 -0.102 0.000 1.337 88 L HN 0.157 nan 8.230 nan 0.000 0.563 89 G N 1.646 110.416 108.800 -0.050 0.000 2.361 89 G HA2 -0.277 3.674 3.960 -0.014 0.000 0.294 89 G HA3 -0.277 3.674 3.960 -0.014 0.000 0.294 89 G C -0.039 174.861 174.900 0.000 0.000 1.004 89 G CA 0.796 45.882 45.100 -0.024 0.000 0.870 89 G HN 0.210 nan 8.290 nan 0.000 0.510 90 V N -0.241 119.680 119.914 0.011 0.000 2.555 90 V HA 0.621 4.733 4.120 -0.014 0.000 0.302 90 V C -0.153 175.965 176.094 0.040 0.000 1.038 90 V CA -1.117 61.203 62.300 0.033 0.000 0.887 90 V CB 1.789 33.641 31.823 0.048 0.000 0.991 90 V HN 0.292 nan 8.190 nan 0.000 0.434 91 E N 5.718 125.945 120.200 0.045 0.000 2.313 91 E HA 0.505 4.847 4.350 -0.014 0.000 0.272 91 E C -0.420 176.217 176.600 0.061 0.000 1.038 91 E CA -0.114 56.312 56.400 0.044 0.000 0.863 91 E CB 2.059 31.781 29.700 0.037 0.000 1.060 91 E HN 0.744 nan 8.360 nan 0.000 0.402 92 I N -2.480 118.124 120.570 0.057 0.000 3.074 92 I HA 0.511 4.673 4.170 -0.014 0.000 0.310 92 I C 0.272 176.435 176.117 0.076 0.000 1.153 92 I CA -1.048 60.300 61.300 0.080 0.000 0.993 92 I CB 2.069 40.117 38.000 0.080 0.000 1.237 92 I HN 0.342 nan 8.210 nan 0.000 0.443 93 T N -0.088 114.530 114.554 0.106 0.000 2.788 93 T HA 0.442 4.783 4.350 -0.014 0.000 0.287 93 T C -2.552 172.202 174.700 0.091 0.000 1.007 93 T CA -1.437 60.722 62.100 0.099 0.000 1.005 93 T CB 0.173 69.120 68.868 0.131 0.000 1.012 93 T HN 0.502 nan 8.240 nan 0.000 0.530 94 P HA 0.224 nan 4.420 nan 0.000 0.262 94 P C -2.368 174.994 177.300 0.104 0.000 1.199 94 P CA -0.793 62.344 63.100 0.062 0.000 0.763 94 P CB -0.665 31.068 31.700 0.055 0.000 0.790 95 P HA 0.034 nan 4.420 nan 0.000 0.268 95 P C -0.312 177.135 177.300 0.246 0.000 1.205 95 P CA 0.175 63.354 63.100 0.131 0.000 0.771 95 P CB 0.463 32.135 31.700 -0.046 0.000 0.858 96 E N 0.553 120.951 120.200 0.330 0.000 2.227 96 E HA 0.437 4.779 4.350 -0.014 0.000 0.268 96 E C -0.757 176.029 176.600 0.310 0.000 0.907 96 E CA -1.054 55.535 56.400 0.315 0.000 0.786 96 E CB 1.357 31.224 29.700 0.278 0.000 1.191 96 E HN 0.159 nan 8.360 nan 0.000 0.411 97 S N 1.877 117.689 115.700 0.186 0.000 2.533 97 S HA 0.126 4.588 4.470 -0.014 0.000 0.282 97 S C 0.604 175.177 174.600 -0.044 0.000 1.304 97 S CA -0.259 57.901 58.200 -0.066 0.000 1.063 97 S CB -0.104 63.063 63.200 -0.055 0.000 0.881 97 S HN 0.610 nan 8.310 nan 0.000 0.493 98 I N 2.525 123.029 120.570 -0.110 0.000 4.526 98 I HA 0.524 4.685 4.170 -0.014 0.000 0.330 98 I C -0.577 175.530 176.117 -0.018 0.000 1.323 98 I CA -0.298 60.968 61.300 -0.057 0.000 1.218 98 I CB 0.747 38.699 38.000 -0.081 0.000 1.233 98 I HN 0.568 nan 8.210 nan 0.000 0.430 99 Y N 3.359 123.547 120.300 -0.186 0.000 2.555 99 Y HA 0.422 4.965 4.550 -0.011 0.000 0.307 99 Y C -2.667 173.179 175.900 -0.091 0.000 1.138 99 Y CA -2.783 55.246 58.100 -0.117 0.000 1.335 99 Y CB 0.674 39.057 38.460 -0.129 0.000 1.115 99 Y HN -0.046 nan 8.280 nan 0.000 0.565 100 P HA -0.038 nan 4.420 nan 0.000 0.225 100 P C 0.460 177.784 177.300 0.040 0.000 1.156 100 P CA 1.338 64.430 63.100 -0.013 0.000 0.787 100 P CB 0.452 32.151 31.700 -0.001 0.000 0.802 101 D N -1.480 118.999 120.400 0.131 0.000 2.388 101 D HA 0.006 4.638 4.640 -0.014 0.000 0.221 101 D C 0.158 176.456 176.300 -0.003 0.000 1.133 101 D CA -0.885 53.169 54.000 0.089 0.000 0.831 101 D CB -1.002 39.885 40.800 0.146 0.000 0.962 101 D HN 0.045 nan 8.370 nan 0.000 0.502 102 F N 2.453 122.136 119.950 -0.444 0.000 2.538 102 F HA 0.324 4.842 4.527 -0.014 0.000 0.371 102 F C 0.411 176.076 175.800 -0.225 0.000 1.087 102 F CA -0.357 57.232 58.000 -0.685 0.000 1.250 102 F CB 0.590 38.886 39.000 -1.175 0.000 1.110 102 F HN -0.183 nan 8.300 nan 0.000 0.570 103 R N 7.019 127.014 120.500 -0.841 0.000 2.698 103 R HA 0.553 4.884 4.340 -0.014 0.000 0.275 103 R C -1.976 173.971 176.300 -0.588 0.000 1.001 103 R CA -0.557 55.180 56.100 -0.604 0.000 0.896 103 R CB 1.996 32.132 30.300 -0.273 0.000 1.218 103 R HN 0.798 nan 8.270 nan 0.000 0.462 104 F N 0.157 119.752 119.950 -0.592 0.000 2.770 104 F HA 0.581 5.100 4.527 -0.013 0.000 0.313 104 F C -2.006 173.699 175.800 -0.158 0.000 1.154 104 F CA -1.094 56.700 58.000 -0.343 0.000 0.923 104 F CB 1.384 40.190 39.000 -0.324 0.000 1.301 104 F HN 0.508 nan 8.300 nan 0.000 0.449 105 R N 2.372 122.725 120.500 -0.246 0.000 2.574 105 R HA 0.898 5.229 4.340 -0.014 0.000 0.288 105 R C -1.903 174.468 176.300 0.118 0.000 1.004 105 R CA -0.621 55.324 56.100 -0.259 0.000 0.895 105 R CB 2.036 32.269 30.300 -0.110 0.000 1.191 105 R HN 1.383 nan 8.270 nan 0.000 0.444 106 A N 1.907 124.867 122.820 0.234 0.000 2.609 106 A HA 0.646 4.958 4.320 -0.014 0.000 0.291 106 A C -1.366 176.562 177.584 0.574 0.000 1.096 106 A CA -0.679 51.664 52.037 0.510 0.000 0.684 106 A CB 2.235 21.688 19.000 0.755 0.000 1.282 106 A HN 0.564 nan 8.150 nan 0.000 0.412 107 T N 2.020 116.857 114.554 0.473 0.000 2.792 107 T HA 0.519 4.860 4.350 -0.014 0.000 0.280 107 T C -0.569 174.147 174.700 0.027 0.000 0.990 107 T CA -0.421 61.799 62.100 0.200 0.000 0.960 107 T CB 1.124 70.053 68.868 0.103 0.000 0.939 107 T HN 0.822 nan 8.240 nan 0.000 0.439 108 D N 3.012 123.057 120.400 -0.592 0.000 2.411 108 D HA 0.219 4.850 4.640 -0.014 0.000 0.251 108 D C -1.776 174.280 176.300 -0.407 0.000 1.201 108 D CA -2.097 51.306 54.000 -0.995 0.000 0.996 108 D CB 0.456 40.069 40.800 -1.979 0.000 1.101 108 D HN 0.101 nan 8.370 nan 0.000 0.504 109 P HA -0.104 nan 4.420 nan 0.000 0.219 109 P C 1.145 178.367 177.300 -0.130 0.000 1.146 109 P CA 1.812 64.828 63.100 -0.140 0.000 0.808 109 P CB 0.003 31.645 31.700 -0.096 0.000 0.779 110 S N -2.027 113.570 115.700 -0.172 0.000 2.575 110 S HA 0.300 4.762 4.470 -0.014 0.000 0.215 110 S C 1.513 176.048 174.600 -0.109 0.000 0.966 110 S CA 0.439 58.569 58.200 -0.117 0.000 0.911 110 S CB -0.986 62.149 63.200 -0.108 0.000 0.780 110 S HN 0.269 nan 8.310 nan 0.000 0.514 111 G N 0.979 109.698 108.800 -0.136 0.000 2.141 111 G HA2 -0.171 3.781 3.960 -0.014 0.000 0.231 111 G HA3 -0.171 3.781 3.960 -0.014 0.000 0.231 111 G C -0.097 174.737 174.900 -0.109 0.000 0.984 111 G CA -0.020 45.022 45.100 -0.097 0.000 0.660 111 G HN 0.475 nan 8.290 nan 0.000 0.525 112 I N 1.321 121.781 120.570 -0.184 0.000 2.441 112 I HA 0.372 4.534 4.170 -0.014 0.000 0.287 112 I C 0.957 176.996 176.117 -0.130 0.000 1.049 112 I CA -0.687 60.524 61.300 -0.147 0.000 1.381 112 I CB 1.165 39.065 38.000 -0.167 0.000 1.409 112 I HN -0.101 nan 8.210 nan 0.000 0.523 113 V N 6.517 126.448 119.914 0.028 0.000 2.532 113 V HA 0.331 4.442 4.120 -0.014 0.000 0.295 113 V C 0.307 176.585 176.094 0.307 0.000 1.041 113 V CA -0.745 61.649 62.300 0.156 0.000 0.926 113 V CB 1.979 33.859 31.823 0.095 0.000 0.992 113 V HN 0.609 nan 8.190 nan 0.000 0.457 114 E N 3.233 123.703 120.200 0.449 0.000 2.179 114 E HA 0.415 4.756 4.350 -0.014 0.000 0.275 114 E C -1.035 175.445 176.600 -0.200 0.000 0.945 114 E CA -0.486 56.053 56.400 0.231 0.000 0.792 114 E CB 1.941 31.757 29.700 0.193 0.000 1.125 114 E HN 0.595 nan 8.360 nan 0.000 0.397 115 N N 2.774 121.320 118.700 -0.257 0.000 2.607 115 N HA 0.162 4.894 4.740 -0.014 0.000 0.271 115 N C -1.588 173.602 175.510 -0.534 0.000 1.142 115 N CA -0.085 52.732 53.050 -0.388 0.000 0.810 115 N CB 0.736 39.136 38.487 -0.145 0.000 1.306 115 N HN 0.347 nan 8.380 nan 0.000 0.536 116 E N 0.773 120.566 120.200 -0.678 0.000 2.356 116 E HA 0.371 4.712 4.350 -0.014 0.000 0.275 116 E C -0.936 175.441 176.600 -0.373 0.000 0.904 116 E CA -1.016 55.036 56.400 -0.579 0.000 0.757 116 E CB 2.591 31.970 29.700 -0.536 0.000 1.232 116 E HN 0.079 nan 8.360 nan 0.000 0.442 117 V N 1.638 121.403 119.914 -0.249 0.000 2.432 117 V HA 0.136 4.247 4.120 -0.014 0.000 0.271 117 V C -0.354 175.688 176.094 -0.086 0.000 1.046 117 V CA -0.248 61.961 62.300 -0.152 0.000 0.945 117 V CB 0.869 32.644 31.823 -0.081 0.000 0.992 117 V HN 0.819 nan 8.190 nan 0.000 0.471 118 C N 8.890 128.155 119.300 -0.059 0.000 3.498 118 C HA 0.422 4.874 4.460 -0.014 0.000 0.218 118 C C -2.463 172.630 174.990 0.172 0.000 1.284 118 C CA -1.870 57.193 59.018 0.075 0.000 1.343 118 C CB 0.288 28.104 27.740 0.125 0.000 1.825 118 C HN 0.722 nan 8.230 nan 0.000 0.518 119 P HA 0.121 nan 4.420 nan 0.000 0.265 119 P C -0.419 176.895 177.300 0.023 0.000 1.187 119 P CA 0.719 63.837 63.100 0.031 0.000 0.766 119 P CB 0.813 32.539 31.700 0.043 0.000 0.820 120 V N 3.970 123.768 119.914 -0.194 0.000 2.513 120 V HA 0.482 4.593 4.120 -0.014 0.000 0.299 120 V C 0.092 175.979 176.094 -0.346 0.000 1.035 120 V CA -0.223 62.047 62.300 -0.050 0.000 0.889 120 V CB 0.771 32.615 31.823 0.034 0.000 0.988 120 V HN 0.375 nan 8.190 nan 0.000 0.440 121 F N 1.427 121.499 119.950 0.204 0.000 2.640 121 F HA 0.908 5.426 4.527 -0.015 0.000 0.324 121 F C 0.319 176.193 175.800 0.124 0.000 1.077 121 F CA -0.707 57.380 58.000 0.144 0.000 0.965 121 F CB 2.063 41.141 39.000 0.130 0.000 1.351 121 F HN 0.620 nan 8.300 nan 0.000 0.487 122 A N 0.567 123.515 122.820 0.215 0.000 2.469 122 A HA 1.018 5.329 4.320 -0.014 0.000 0.299 122 A C -1.474 176.088 177.584 -0.036 0.000 1.098 122 A CA -0.292 51.705 52.037 -0.066 0.000 0.737 122 A CB 1.676 20.290 19.000 -0.643 0.000 1.312 122 A HN 1.446 nan 8.150 nan 0.000 0.414 123 A N 0.698 123.481 122.820 -0.062 0.000 2.586 123 A HA 0.776 5.088 4.320 -0.014 0.000 0.290 123 A C -1.250 176.535 177.584 0.335 0.000 1.086 123 A CA -0.792 51.367 52.037 0.204 0.000 0.665 123 A CB 1.006 20.114 19.000 0.179 0.000 1.279 123 A HN 0.735 nan 8.150 nan 0.000 0.423 124 R N 0.890 121.630 120.500 0.400 0.000 2.474 124 R HA 0.563 4.894 4.340 -0.014 0.000 0.295 124 R C -0.061 176.386 176.300 0.245 0.000 0.980 124 R CA -0.014 56.304 56.100 0.363 0.000 0.934 124 R CB 1.457 31.943 30.300 0.311 0.000 1.101 124 R HN 0.956 nan 8.270 nan 0.000 0.469 125 T N -1.678 113.025 114.554 0.248 0.000 2.918 125 T HA 0.112 4.453 4.350 -0.014 0.000 0.302 125 T C 1.135 175.911 174.700 0.127 0.000 1.045 125 T CA -0.348 61.865 62.100 0.187 0.000 1.114 125 T CB 0.976 69.991 68.868 0.245 0.000 0.965 125 T HN 0.714 nan 8.240 nan 0.000 0.540 126 T N -2.083 112.526 114.554 0.092 0.000 3.043 126 T HA 0.374 4.716 4.350 -0.014 0.000 0.272 126 T C 0.604 175.331 174.700 0.044 0.000 0.990 126 T CA 0.017 62.153 62.100 0.061 0.000 0.897 126 T CB -0.184 68.716 68.868 0.054 0.000 1.111 126 T HN 0.936 nan 8.240 nan 0.000 0.529 127 S N 0.423 116.154 115.700 0.050 0.000 2.697 127 S HA 0.862 5.323 4.470 -0.014 0.000 0.289 127 S C -0.208 174.419 174.600 0.046 0.000 1.149 127 S CA -0.746 57.476 58.200 0.038 0.000 0.850 127 S CB 1.257 64.478 63.200 0.035 0.000 1.151 127 S HN 0.590 nan 8.310 nan 0.000 0.491 128 A N 0.776 123.618 122.820 0.036 0.000 2.425 128 A HA 0.569 4.881 4.320 -0.014 0.000 0.242 128 A C 0.268 177.891 177.584 0.065 0.000 1.077 128 A CA -0.613 51.453 52.037 0.049 0.000 0.781 128 A CB -0.458 18.565 19.000 0.038 0.000 1.020 128 A HN 0.802 nan 8.150 nan 0.000 0.494 129 L N 0.605 121.882 121.223 0.091 0.000 2.452 129 L HA 0.289 4.621 4.340 -0.014 0.000 0.267 129 L C 0.683 177.555 176.870 0.004 0.000 1.188 129 L CA 0.178 55.031 54.840 0.022 0.000 0.821 129 L CB 0.324 42.335 42.059 -0.081 0.000 1.102 129 L HN 0.803 nan 8.230 nan 0.000 0.470 130 Q N 2.879 122.662 119.800 -0.028 0.000 2.414 130 Q HA 0.339 4.671 4.340 -0.014 0.000 0.256 130 Q C -1.072 174.892 176.000 -0.060 0.000 0.974 130 Q CA -0.665 55.123 55.803 -0.025 0.000 0.723 130 Q CB 1.373 30.102 28.738 -0.015 0.000 1.281 130 Q HN 0.425 nan 8.270 nan 0.000 0.470 131 I N 2.914 123.450 120.570 -0.055 0.000 2.556 131 I HA 0.057 4.218 4.170 -0.014 0.000 0.284 131 I C 0.436 176.505 176.117 -0.079 0.000 1.114 131 I CA 0.035 61.291 61.300 -0.074 0.000 1.418 131 I CB 0.298 38.294 38.000 -0.007 0.000 1.394 131 I HN 0.565 nan 8.210 nan 0.000 0.552 132 N N 5.984 124.610 118.700 -0.122 0.000 2.437 132 N HA 0.033 4.765 4.740 -0.014 0.000 0.243 132 N C 0.553 176.001 175.510 -0.103 0.000 1.041 132 N CA -0.385 52.571 53.050 -0.157 0.000 0.940 132 N CB 0.755 39.062 38.487 -0.299 0.000 1.133 132 N HN 0.443 nan 8.380 nan 0.000 0.506 133 D N 1.876 122.236 120.400 -0.068 0.000 2.363 133 D HA -0.070 4.561 4.640 -0.014 0.000 0.226 133 D C 0.166 176.444 176.300 -0.037 0.000 1.020 133 D CA 0.407 54.383 54.000 -0.041 0.000 0.892 133 D CB 0.175 40.962 40.800 -0.022 0.000 0.900 133 D HN 0.380 nan 8.370 nan 0.000 0.531 134 D N 0.491 120.864 120.400 -0.045 0.000 2.312 134 D HA -0.070 4.562 4.640 -0.014 0.000 0.211 134 D C 1.422 177.726 176.300 0.006 0.000 0.964 134 D CA 0.702 54.694 54.000 -0.013 0.000 0.877 134 D CB 0.373 41.174 40.800 0.002 0.000 0.924 134 D HN 0.386 nan 8.370 nan 0.000 0.515 135 E N -0.328 119.859 120.200 -0.021 0.000 2.367 135 E HA 0.119 4.461 4.350 -0.014 0.000 0.204 135 E C 0.236 176.819 176.600 -0.027 0.000 0.840 135 E CA 0.249 56.650 56.400 0.001 0.000 1.051 135 E CB 1.639 31.343 29.700 0.007 0.000 1.051 135 E HN -0.026 nan 8.360 nan 0.000 0.509 136 V N 3.532 123.416 119.914 -0.051 0.000 2.483 136 V HA 0.194 4.306 4.120 -0.014 0.000 0.297 136 V C 0.792 176.851 176.094 -0.059 0.000 1.027 136 V CA -0.240 62.020 62.300 -0.067 0.000 0.855 136 V CB 1.538 33.320 31.823 -0.067 0.000 0.995 136 V HN 0.208 nan 8.190 nan 0.000 0.424 137 M N 0.629 120.168 119.600 -0.102 0.000 2.465 137 M HA 0.521 4.993 4.480 -0.014 0.000 0.249 137 M C -0.075 176.163 176.300 -0.103 0.000 1.130 137 M CA 0.814 56.057 55.300 -0.095 0.000 1.067 137 M CB 0.584 33.112 32.600 -0.119 0.000 1.394 137 M HN 0.547 nan 8.290 nan 0.000 0.483 138 D N -0.036 120.283 120.400 -0.136 0.000 2.728 138 D HA 0.374 5.006 4.640 -0.014 0.000 0.249 138 D C -1.952 174.332 176.300 -0.027 0.000 1.225 138 D CA -0.283 53.645 54.000 -0.120 0.000 0.748 138 D CB 1.496 42.157 40.800 -0.232 0.000 1.326 138 D HN 0.295 nan 8.370 nan 0.000 0.426 139 Y N -0.344 119.970 120.300 0.023 0.000 2.689 139 Y HA 0.732 5.274 4.550 -0.014 0.000 0.333 139 Y C -1.790 174.214 175.900 0.173 0.000 1.208 139 Y CA -0.913 57.240 58.100 0.089 0.000 1.055 139 Y CB 1.258 39.649 38.460 -0.115 0.000 1.304 139 Y HN 0.268 nan 8.280 nan 0.000 0.455 140 Q N 0.890 120.794 119.800 0.172 0.000 2.281 140 Q HA 0.392 4.724 4.340 -0.014 0.000 0.263 140 Q C -2.572 173.418 176.000 -0.017 0.000 0.989 140 Q CA -0.495 55.321 55.803 0.023 0.000 0.852 140 Q CB 1.307 30.023 28.738 -0.036 0.000 1.337 140 Q HN 0.722 nan 8.270 nan 0.000 0.418 141 W N 4.466 125.851 121.300 0.141 0.000 2.311 141 W HA 0.560 5.212 4.660 -0.013 0.000 0.310 141 W C -0.128 176.415 176.519 0.039 0.000 1.274 141 W CA -0.088 57.315 57.345 0.096 0.000 1.215 141 W CB 0.758 30.286 29.460 0.113 0.000 1.227 141 W HN 0.766 nan 8.180 nan 0.000 0.523 142 C N 0.190 119.633 119.300 0.239 0.000 3.340 142 C HA 0.437 4.889 4.460 -0.014 0.000 0.333 142 C C -0.616 174.457 174.990 0.138 0.000 1.464 142 C CA -1.207 57.892 59.018 0.134 0.000 1.337 142 C CB 1.156 28.917 27.740 0.036 0.000 1.740 142 C HN 0.448 nan 8.230 nan 0.000 0.450 143 D N 1.019 121.475 120.400 0.094 0.000 2.358 143 D HA 0.273 4.904 4.640 -0.014 0.000 0.258 143 D C 0.935 177.269 176.300 0.058 0.000 1.223 143 D CA -0.178 53.873 54.000 0.085 0.000 0.886 143 D CB 1.002 41.833 40.800 0.050 0.000 1.120 143 D HN 0.571 nan 8.370 nan 0.000 0.482 144 L N 4.463 125.755 121.223 0.114 0.000 2.081 144 L HA -0.237 4.094 4.340 -0.014 0.000 0.212 144 L C 1.941 178.788 176.870 -0.039 0.000 1.080 144 L CA 2.153 57.051 54.840 0.096 0.000 0.754 144 L CB -0.603 41.590 42.059 0.223 0.000 0.893 144 L HN 0.485 nan 8.230 nan 0.000 0.433 145 A N -0.796 121.979 122.820 -0.075 0.000 1.908 145 A HA -0.233 4.079 4.320 -0.014 0.000 0.218 145 A C 1.984 179.330 177.584 -0.396 0.000 1.181 145 A CA 1.985 53.868 52.037 -0.257 0.000 0.627 145 A CB -0.810 18.086 19.000 -0.173 0.000 0.818 145 A HN 0.594 nan 8.150 nan 0.000 0.445 146 D N -0.290 120.020 120.400 -0.150 0.000 2.183 146 D HA -0.068 4.563 4.640 -0.014 0.000 0.203 146 D C 2.044 178.290 176.300 -0.090 0.000 0.969 146 D CA 1.320 55.286 54.000 -0.058 0.000 0.842 146 D CB -0.405 40.404 40.800 0.015 0.000 0.957 146 D HN 0.261 nan 8.370 nan 0.000 0.484 147 V N 1.421 121.262 119.914 -0.120 0.000 2.427 147 V HA -0.189 3.923 4.120 -0.014 0.000 0.248 147 V C 2.644 178.596 176.094 -0.236 0.000 1.051 147 V CA 1.006 63.196 62.300 -0.183 0.000 1.048 147 V CB -0.434 31.295 31.823 -0.157 0.000 0.666 147 V HN 0.187 nan 8.190 nan 0.000 0.456 148 L N -0.772 120.330 121.223 -0.202 0.000 2.093 148 L HA -0.184 4.147 4.340 -0.014 0.000 0.208 148 L C 2.507 179.308 176.870 -0.115 0.000 1.085 148 L CA 1.823 56.550 54.840 -0.188 0.000 0.755 148 L CB -0.788 41.152 42.059 -0.199 0.000 0.904 148 L HN 0.440 nan 8.230 nan 0.000 0.435 149 H N -0.861 118.163 119.070 -0.077 0.000 2.353 149 H HA -0.118 4.430 4.556 -0.014 0.000 0.300 149 H C 2.308 177.597 175.328 -0.064 0.000 1.090 149 H CA 0.745 56.758 56.048 -0.058 0.000 1.327 149 H CB -0.125 29.614 29.762 -0.039 0.000 1.383 149 H HN 0.378 nan 8.280 nan 0.000 0.508 150 G N 0.707 109.536 108.800 0.048 0.000 2.421 150 G HA2 -0.227 3.725 3.960 -0.014 0.000 0.216 150 G HA3 -0.227 3.725 3.960 -0.014 0.000 0.216 150 G C 1.654 176.571 174.900 0.029 0.000 1.171 150 G CA 0.911 46.043 45.100 0.054 0.000 0.775 150 G HN 0.284 nan 8.290 nan 0.000 0.543 151 I N 0.972 121.425 120.570 -0.195 0.000 2.286 151 I HA -0.129 4.033 4.170 -0.014 0.000 0.248 151 I C 2.114 178.186 176.117 -0.076 0.000 1.115 151 I CA 1.153 62.320 61.300 -0.222 0.000 1.392 151 I CB -0.070 37.719 38.000 -0.351 0.000 1.065 151 I HN 0.042 nan 8.210 nan 0.000 0.418 152 D N 0.582 120.954 120.400 -0.047 0.000 2.183 152 D HA -0.070 4.562 4.640 -0.014 0.000 0.203 152 D C 2.144 178.444 176.300 0.000 0.000 0.969 152 D CA 1.354 55.348 54.000 -0.009 0.000 0.842 152 D CB -0.019 40.795 40.800 0.022 0.000 0.957 152 D HN 0.362 nan 8.370 nan 0.000 0.484 153 A N 0.065 122.880 122.820 -0.008 0.000 1.887 153 A HA 0.041 4.352 4.320 -0.014 0.000 0.212 153 A C 1.351 178.899 177.584 -0.061 0.000 1.198 153 A CA 1.276 53.306 52.037 -0.010 0.000 0.628 153 A CB -0.122 18.873 19.000 -0.008 0.000 0.847 153 A HN 0.247 nan 8.150 nan 0.000 0.449 154 T N -2.785 111.638 114.554 -0.219 0.000 3.401 154 T HA 0.424 4.766 4.350 -0.014 0.000 0.341 154 T C -2.062 172.193 174.700 -0.743 0.000 1.674 154 T CA -1.312 60.355 62.100 -0.722 0.000 1.600 154 T CB 1.334 69.528 68.868 -1.123 0.000 0.974 154 T HN 0.168 nan 8.240 nan 0.000 0.672 155 P HA -0.089 nan 4.420 nan 0.000 0.220 155 P C 1.745 179.012 177.300 -0.054 0.000 1.148 155 P CA 0.839 63.903 63.100 -0.060 0.000 0.803 155 P CB -0.209 31.507 31.700 0.028 0.000 0.782 156 W N 0.199 121.546 121.300 0.078 0.000 2.468 156 W HA 0.144 4.795 4.660 -0.015 0.000 0.262 156 W C 1.369 177.865 176.519 -0.038 0.000 1.241 156 W CA 0.518 57.884 57.345 0.036 0.000 1.232 156 W CB -1.762 27.715 29.460 0.029 0.000 1.124 156 W HN -0.060 nan 8.180 nan 0.000 0.597 157 A N -0.026 122.496 122.820 -0.496 0.000 2.235 157 A HA 0.236 4.547 4.320 -0.014 0.000 0.208 157 A C 0.023 177.130 177.584 -0.794 0.000 1.172 157 A CA 0.405 52.052 52.037 -0.651 0.000 0.786 157 A CB -0.656 17.630 19.000 -1.190 0.000 0.804 157 A HN 0.170 nan 8.150 nan 0.000 0.479 158 F N -1.301 118.580 119.950 -0.116 0.000 2.640 158 F HA 0.453 4.971 4.527 -0.015 0.000 0.324 158 F C 0.904 176.542 175.800 -0.269 0.000 1.077 158 F CA -0.707 57.199 58.000 -0.158 0.000 0.965 158 F CB 1.118 39.983 39.000 -0.226 0.000 1.351 158 F HN -0.016 nan 8.300 nan 0.000 0.487 159 S N 1.869 117.374 115.700 -0.324 0.000 2.568 159 S HA 0.124 4.585 4.470 -0.014 0.000 0.282 159 S C -1.834 172.264 174.600 -0.836 0.000 1.338 159 S CA -0.771 56.860 58.200 -0.947 0.000 1.045 159 S CB 0.798 62.815 63.200 -1.972 0.000 0.873 159 S HN 0.483 nan 8.310 nan 0.000 0.516 160 P HA -0.039 nan 4.420 nan 0.000 0.219 160 P C 1.267 178.379 177.300 -0.313 0.000 1.150 160 P CA 1.224 64.155 63.100 -0.282 0.000 0.814 160 P CB -0.252 31.453 31.700 0.010 0.000 0.787 161 W N -0.544 120.469 121.300 -0.479 0.000 2.418 161 W HA 0.138 4.794 4.660 -0.006 0.000 0.292 161 W C 2.396 178.706 176.519 -0.349 0.000 1.213 161 W CA 0.342 57.355 57.345 -0.552 0.000 1.283 161 W CB -1.645 27.279 29.460 -0.894 0.000 1.119 161 W HN -0.218 nan 8.180 nan 0.000 0.542 162 M N 1.261 120.465 119.600 -0.660 0.000 2.082 162 M HA -0.227 4.244 4.480 -0.014 0.000 0.258 162 M C 1.775 178.000 176.300 -0.125 0.000 1.069 162 M CA 2.352 57.454 55.300 -0.329 0.000 1.102 162 M CB -0.452 31.832 32.600 -0.526 0.000 1.336 162 M HN 0.037 nan 8.290 nan 0.000 0.404 163 V N 1.000 120.795 119.914 -0.199 0.000 2.261 163 V HA -0.331 3.780 4.120 -0.014 0.000 0.246 163 V C 2.422 178.484 176.094 -0.053 0.000 1.047 163 V CA 2.345 64.584 62.300 -0.101 0.000 1.015 163 V CB -0.688 31.097 31.823 -0.064 0.000 0.642 163 V HN 0.573 nan 8.190 nan 0.000 0.446 164 M N -0.665 118.913 119.600 -0.036 0.000 2.108 164 M HA -0.291 4.180 4.480 -0.014 0.000 0.261 164 M C 2.345 178.612 176.300 -0.056 0.000 1.066 164 M CA 2.036 57.357 55.300 0.035 0.000 1.107 164 M CB -0.521 32.210 32.600 0.218 0.000 1.356 164 M HN 0.374 nan 8.290 nan 0.000 0.406 165 Q N -0.205 119.449 119.800 -0.243 0.000 2.119 165 Q HA -0.076 4.256 4.340 -0.014 0.000 0.201 165 Q C 2.154 178.070 176.000 -0.140 0.000 0.972 165 Q CA 1.518 57.204 55.803 -0.195 0.000 0.847 165 Q CB -0.269 28.356 28.738 -0.187 0.000 0.903 165 Q HN 0.597 nan 8.270 nan 0.000 0.433 166 A N 0.791 123.558 122.820 -0.089 0.000 2.119 166 A HA -0.086 4.226 4.320 -0.014 0.000 0.216 166 A C 2.060 179.549 177.584 -0.157 0.000 1.152 166 A CA 1.429 53.356 52.037 -0.183 0.000 0.708 166 A CB -0.376 18.598 19.000 -0.043 0.000 0.805 166 A HN 0.462 nan 8.150 nan 0.000 0.460 167 T N -2.705 111.789 114.554 -0.100 0.000 3.060 167 T HA 0.071 4.413 4.350 -0.014 0.000 0.249 167 T C 0.634 175.277 174.700 -0.096 0.000 1.079 167 T CA -0.057 61.996 62.100 -0.079 0.000 1.013 167 T CB -0.551 68.299 68.868 -0.031 0.000 0.975 167 T HN 0.402 nan 8.240 nan 0.000 0.518 168 N N 1.996 120.613 118.700 -0.139 0.000 2.434 168 N HA 0.019 4.751 4.740 -0.014 0.000 0.268 168 N C 1.335 176.689 175.510 -0.260 0.000 1.256 168 N CA -0.156 52.748 53.050 -0.244 0.000 0.914 168 N CB 0.512 38.657 38.487 -0.570 0.000 1.088 168 N HN 0.272 nan 8.380 nan 0.000 0.478 169 R N 2.589 122.974 120.500 -0.192 0.000 2.206 169 R HA -0.307 4.024 4.340 -0.014 0.000 0.240 169 R C 1.373 177.559 176.300 -0.190 0.000 1.117 169 R CA 2.608 58.613 56.100 -0.159 0.000 0.915 169 R CB -0.308 29.919 30.300 -0.122 0.000 0.888 169 R HN 0.699 nan 8.270 nan 0.000 0.432 170 E N -0.334 119.728 120.200 -0.229 0.000 2.106 170 E HA -0.091 4.251 4.350 -0.014 0.000 0.192 170 E C 1.627 178.081 176.600 -0.243 0.000 0.984 170 E CA 1.546 57.819 56.400 -0.212 0.000 0.806 170 E CB -0.143 29.433 29.700 -0.205 0.000 0.750 170 E HN 0.445 nan 8.360 nan 0.000 0.458 171 A N 0.770 123.379 122.820 -0.351 0.000 1.930 171 A HA -0.127 4.185 4.320 -0.014 0.000 0.217 171 A C 2.270 179.669 177.584 -0.308 0.000 1.175 171 A CA 1.516 53.354 52.037 -0.330 0.000 0.627 171 A CB -0.559 18.209 19.000 -0.387 0.000 0.815 171 A HN 0.256 nan 8.150 nan 0.000 0.443 172 R N -0.512 119.816 120.500 -0.287 0.000 2.120 172 R HA -0.132 4.199 4.340 -0.014 0.000 0.234 172 R C 2.183 178.375 176.300 -0.179 0.000 1.123 172 R CA 1.521 57.471 56.100 -0.250 0.000 0.975 172 R CB -0.133 30.047 30.300 -0.199 0.000 0.866 172 R HN 0.284 nan 8.270 nan 0.000 0.446 173 K N 0.937 121.244 120.400 -0.155 0.000 2.025 173 K HA -0.127 4.185 4.320 -0.014 0.000 0.207 173 K C 2.010 178.552 176.600 -0.097 0.000 1.049 173 K CA 1.543 57.762 56.287 -0.113 0.000 0.933 173 K CB -0.052 32.386 32.500 -0.104 0.000 0.714 173 K HN 0.232 nan 8.250 nan 0.000 0.438 174 R N 0.115 120.552 120.500 -0.104 0.000 2.115 174 R HA 0.043 4.374 4.340 -0.014 0.000 0.226 174 R C 2.488 178.789 176.300 0.001 0.000 1.100 174 R CA 0.681 56.753 56.100 -0.046 0.000 0.980 174 R CB -0.140 30.135 30.300 -0.041 0.000 0.875 174 R HN 0.128 nan 8.270 nan 0.000 0.445 175 L N -0.128 121.036 121.223 -0.099 0.000 2.056 175 L HA -0.139 4.193 4.340 -0.014 0.000 0.207 175 L C 2.311 179.167 176.870 -0.024 0.000 1.078 175 L CA 1.099 55.898 54.840 -0.067 0.000 0.749 175 L CB -0.358 41.569 42.059 -0.221 0.000 0.901 175 L HN 0.122 nan 8.230 nan 0.000 0.433 176 S N 0.050 115.718 115.700 -0.054 0.000 2.387 176 S HA -0.210 4.252 4.470 -0.014 0.000 0.230 176 S C 1.986 176.548 174.600 -0.063 0.000 1.035 176 S CA 1.340 59.514 58.200 -0.044 0.000 1.014 176 S CB -0.308 62.855 63.200 -0.062 0.000 0.836 176 S HN 0.503 nan 8.310 nan 0.000 0.466 177 A N -0.416 122.358 122.820 -0.075 0.000 2.239 177 A HA 0.146 4.458 4.320 -0.014 0.000 0.209 177 A C 1.340 178.791 177.584 -0.221 0.000 1.171 177 A CA 0.475 52.435 52.037 -0.127 0.000 0.768 177 A CB -0.657 18.265 19.000 -0.131 0.000 0.790 177 A HN 0.480 nan 8.150 nan 0.000 0.478 178 F N 0.587 120.301 119.950 -0.394 0.000 2.804 178 F HA 0.070 4.589 4.527 -0.013 0.000 0.303 178 F C 1.646 177.130 175.800 -0.526 0.000 1.154 178 F CA 1.004 58.624 58.000 -0.634 0.000 1.401 178 F CB 0.158 38.324 39.000 -1.390 0.000 1.106 178 F HN 0.279 nan 8.300 nan 0.000 0.568 179 T N 0.000 114.456 114.554 -0.164 0.000 3.816 179 T HA 0.000 4.342 4.350 -0.014 0.000 0.228 179 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 179 T CB 0.000 68.905 68.868 0.061 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658