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 1eap_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPSS LSASLGGKVT ITcKASQDIK KYIGWYQHKP GKGPRLLIHY DATA SEQUENCE TSTLLPGIPS RFRGSGSGRD YSFSISNLEG GDIATYYcLQ YYNLXRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERAQGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N -0.071 120.514 120.570 0.025 0.000 2.752 2 I HA 0.358 4.525 4.170 -0.006 0.000 0.295 2 I C -0.535 175.602 176.117 0.033 0.000 1.219 2 I CA -0.888 60.436 61.300 0.040 0.000 1.030 2 I CB 2.283 40.321 38.000 0.063 0.000 1.259 2 I HN 0.286 nan 8.210 nan 0.000 0.423 3 E N 4.051 124.273 120.200 0.037 0.000 2.349 3 E HA 0.606 4.953 4.350 -0.006 0.000 0.262 3 E C -1.279 175.347 176.600 0.043 0.000 1.088 3 E CA -0.418 56.005 56.400 0.039 0.000 0.899 3 E CB 1.121 30.845 29.700 0.039 0.000 1.044 3 E HN 0.208 nan 8.360 nan 0.000 0.420 4 L N 1.821 123.073 121.223 0.048 0.000 2.504 4 L HA 0.269 4.605 4.340 -0.006 0.000 0.265 4 L C -1.137 175.775 176.870 0.070 0.000 0.975 4 L CA -0.193 54.678 54.840 0.051 0.000 0.864 4 L CB 1.683 43.756 42.059 0.024 0.000 1.212 4 L HN 0.502 nan 8.230 nan 0.000 0.416 5 T N 2.744 117.345 114.554 0.078 0.000 2.817 5 T HA 0.531 4.877 4.350 -0.006 0.000 0.293 5 T C -0.419 174.345 174.700 0.108 0.000 0.964 5 T CA -0.395 61.756 62.100 0.084 0.000 1.085 5 T CB 1.440 70.352 68.868 0.074 0.000 0.921 5 T HN 0.518 nan 8.240 nan 0.000 0.502 6 Q N 1.735 121.604 119.800 0.115 0.000 2.359 6 Q HA 0.590 4.926 4.340 -0.006 0.000 0.274 6 Q C -1.390 174.687 176.000 0.128 0.000 1.074 6 Q CA -0.690 55.202 55.803 0.149 0.000 0.810 6 Q CB 1.714 30.553 28.738 0.168 0.000 1.342 6 Q HN 0.888 nan 8.270 nan 0.000 0.427 7 S N 2.400 118.185 115.700 0.141 0.000 2.596 7 S HA 0.714 5.180 4.470 -0.006 0.000 0.270 7 S C -2.828 171.842 174.600 0.116 0.000 1.155 7 S CA -1.136 57.129 58.200 0.108 0.000 0.827 7 S CB 1.770 65.023 63.200 0.087 0.000 1.130 7 S HN 0.550 nan 8.310 nan 0.000 0.467 8 P HA 0.342 nan 4.420 nan 0.000 0.275 8 P C -0.761 176.580 177.300 0.069 0.000 1.270 8 P CA -0.379 62.763 63.100 0.070 0.000 0.791 8 P CB 0.290 32.025 31.700 0.057 0.000 1.089 9 S N -1.161 114.567 115.700 0.046 0.000 2.503 9 S HA 0.499 4.965 4.470 -0.006 0.000 0.301 9 S C -0.796 173.819 174.600 0.025 0.000 1.087 9 S CA -0.480 57.738 58.200 0.029 0.000 1.042 9 S CB 0.684 63.892 63.200 0.013 0.000 1.043 9 S HN 0.563 nan 8.310 nan 0.000 0.489 10 S N 0.808 116.525 115.700 0.028 0.000 3.098 10 S HA -0.150 4.316 4.470 -0.006 0.000 0.854 10 S C -0.861 173.774 174.600 0.058 0.000 1.004 10 S CA -0.295 57.926 58.200 0.036 0.000 1.292 10 S CB -0.949 62.255 63.200 0.005 0.000 0.932 10 S HN 0.769 nan 8.310 nan 0.000 0.283 11 L N 2.626 123.899 121.223 0.083 0.000 2.436 11 L HA 0.577 4.913 4.340 -0.006 0.000 0.268 11 L C -0.353 176.580 176.870 0.105 0.000 0.974 11 L CA -0.305 54.587 54.840 0.086 0.000 0.826 11 L CB 2.200 44.315 42.059 0.094 0.000 1.291 11 L HN 0.674 nan 8.230 nan 0.000 0.406 12 S N 2.850 118.614 115.700 0.107 0.000 2.422 12 S HA 0.738 5.204 4.470 -0.006 0.000 0.298 12 S C -0.142 174.522 174.600 0.106 0.000 1.118 12 S CA -0.470 57.816 58.200 0.145 0.000 1.083 12 S CB 1.226 64.542 63.200 0.193 0.000 0.971 12 S HN 0.617 nan 8.310 nan 0.000 0.478 13 A N 3.265 126.142 122.820 0.095 0.000 2.320 13 A HA 0.792 5.108 4.320 -0.006 0.000 0.334 13 A C -0.010 177.598 177.584 0.040 0.000 1.147 13 A CA -0.678 51.393 52.037 0.057 0.000 0.820 13 A CB 0.893 19.923 19.000 0.051 0.000 1.218 13 A HN 0.629 nan 8.150 nan 0.000 0.482 14 S N 1.009 116.718 115.700 0.016 0.000 2.508 14 S HA 0.490 4.956 4.470 -0.006 0.000 0.284 14 S C -0.150 174.444 174.600 -0.011 0.000 1.192 14 S CA -0.539 57.660 58.200 -0.002 0.000 1.070 14 S CB 0.754 63.949 63.200 -0.007 0.000 1.004 14 S HN 0.523 nan 8.310 nan 0.000 0.493 15 L N 2.758 123.972 121.223 -0.015 0.000 2.418 15 L HA 0.449 4.785 4.340 -0.006 0.000 0.274 15 L C 1.393 178.246 176.870 -0.029 0.000 1.135 15 L CA 0.090 54.919 54.840 -0.019 0.000 0.870 15 L CB -0.352 41.696 42.059 -0.018 0.000 1.154 15 L HN 1.095 nan 8.230 nan 0.000 0.462 16 G N 2.203 110.980 108.800 -0.038 0.000 2.336 16 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.194 16 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.194 16 G C 0.303 175.171 174.900 -0.053 0.000 0.999 16 G CA -0.320 44.753 45.100 -0.045 0.000 0.669 16 G HN 0.941 nan 8.290 nan 0.000 0.482 17 G N -0.135 108.635 108.800 -0.050 0.000 2.795 17 G HA2 0.741 4.697 3.960 -0.006 0.000 0.267 17 G HA3 0.741 4.697 3.960 -0.006 0.000 0.267 17 G C -0.260 174.593 174.900 -0.078 0.000 1.362 17 G CA 0.080 45.146 45.100 -0.056 0.000 1.048 17 G HN 0.922 nan 8.290 nan 0.000 0.547 18 K N -1.782 118.570 120.400 -0.080 0.000 2.221 18 K HA 0.715 5.031 4.320 -0.006 0.000 0.243 18 K C -0.663 175.879 176.600 -0.097 0.000 0.968 18 K CA -0.838 55.382 56.287 -0.112 0.000 0.846 18 K CB 2.191 34.620 32.500 -0.119 0.000 1.141 18 K HN 0.813 nan 8.250 nan 0.000 0.434 19 V N -1.341 118.495 119.914 -0.130 0.000 2.823 19 V HA 0.734 4.851 4.120 -0.006 0.000 0.312 19 V C -1.372 174.640 176.094 -0.137 0.000 1.072 19 V CA -0.222 62.021 62.300 -0.095 0.000 0.937 19 V CB 2.129 33.917 31.823 -0.059 0.000 1.013 19 V HN 0.895 nan 8.190 nan 0.000 0.430 20 T N 6.764 121.271 114.554 -0.077 0.000 2.985 20 T HA 0.578 4.924 4.350 -0.006 0.000 0.315 20 T C -0.335 174.365 174.700 -0.001 0.000 1.001 20 T CA -0.065 61.988 62.100 -0.078 0.000 1.016 20 T CB 0.578 69.410 68.868 -0.060 0.000 0.993 20 T HN 0.688 nan 8.240 nan 0.000 0.454 21 I N 1.969 122.556 120.570 0.029 0.000 2.677 21 I HA 0.554 4.720 4.170 -0.006 0.000 0.305 21 I C 0.422 176.636 176.117 0.162 0.000 0.988 21 I CA -0.522 60.858 61.300 0.134 0.000 1.260 21 I CB 1.676 39.814 38.000 0.230 0.000 1.410 21 I HN 0.427 nan 8.210 nan 0.000 0.523 22 T N 3.109 117.818 114.554 0.258 0.000 2.952 22 T HA 0.375 4.722 4.350 -0.006 0.000 0.305 22 T C -1.367 173.562 174.700 0.382 0.000 1.064 22 T CA -0.280 62.003 62.100 0.304 0.000 1.008 22 T CB 1.271 70.245 68.868 0.176 0.000 1.078 22 T HN 0.522 nan 8.240 nan 0.000 0.459 23 c N 3.088 121.961 118.600 0.454 0.000 2.396 23 c HA 0.734 5.300 4.570 -0.006 0.000 0.321 23 c C -0.130 174.128 174.090 0.281 0.000 1.233 23 c CA -0.916 55.593 56.329 0.300 0.000 1.440 23 c CB 0.859 43.469 42.510 0.167 0.000 2.110 23 c HN 0.925 nan 8.230 nan 0.000 0.473 24 K N 2.426 122.939 120.400 0.187 0.000 2.376 24 K HA 0.777 5.094 4.320 -0.006 0.000 0.257 24 K C -0.276 176.399 176.600 0.125 0.000 0.939 24 K CA -0.095 56.285 56.287 0.154 0.000 0.809 24 K CB 1.273 33.835 32.500 0.103 0.000 1.121 24 K HN 0.822 nan 8.250 nan 0.000 0.425 25 A N 2.061 124.959 122.820 0.131 0.000 2.248 25 A HA 0.406 4.722 4.320 -0.006 0.000 0.316 25 A C 0.330 177.954 177.584 0.067 0.000 1.101 25 A CA -0.471 51.622 52.037 0.094 0.000 0.875 25 A CB 0.923 19.986 19.000 0.105 0.000 1.207 25 A HN 0.829 nan 8.150 nan 0.000 0.504 26 S N -0.911 114.823 115.700 0.056 0.000 2.470 26 S HA 0.116 4.582 4.470 -0.006 0.000 0.222 26 S C 0.704 175.330 174.600 0.045 0.000 1.024 26 S CA 0.328 58.556 58.200 0.047 0.000 0.931 26 S CB 0.029 63.255 63.200 0.044 0.000 0.791 26 S HN 0.678 nan 8.310 nan 0.000 0.513 27 Q N 1.053 120.884 119.800 0.052 0.000 2.495 27 Q HA 0.359 4.696 4.340 -0.006 0.000 0.283 27 Q C -1.785 174.224 176.000 0.014 0.000 1.097 27 Q CA -0.973 54.859 55.803 0.048 0.000 0.836 27 Q CB 1.007 29.802 28.738 0.096 0.000 1.426 27 Q HN 0.246 nan 8.270 nan 0.000 0.459 28 D N 0.813 121.195 120.400 -0.029 0.000 2.348 28 D HA 0.150 4.787 4.640 -0.006 0.000 0.253 28 D C 0.580 176.705 176.300 -0.293 0.000 1.161 28 D CA -0.107 53.833 54.000 -0.099 0.000 0.876 28 D CB 0.384 41.123 40.800 -0.101 0.000 1.160 28 D HN 0.535 nan 8.370 nan 0.000 0.459 29 I N -2.532 117.881 120.570 -0.262 0.000 3.976 29 I HA 0.277 4.443 4.170 -0.006 0.000 0.337 29 I C -0.251 175.569 176.117 -0.495 0.000 1.359 29 I CA -0.876 60.126 61.300 -0.496 0.000 1.098 29 I CB -0.057 37.870 38.000 -0.121 0.000 1.027 29 I HN 0.085 nan 8.210 nan 0.000 0.394 30 K N 1.864 122.063 120.400 -0.335 0.000 3.096 30 K HA -0.210 4.106 4.320 -0.006 0.000 0.266 30 K C 0.447 176.921 176.600 -0.209 0.000 1.043 30 K CA 0.901 57.079 56.287 -0.182 0.000 0.758 30 K CB -1.860 30.584 32.500 -0.093 0.000 1.260 30 K HN 0.594 nan 8.250 nan 0.000 0.481 31 K N -3.052 117.256 120.400 -0.153 0.000 3.426 31 K HA -0.254 4.062 4.320 -0.006 0.000 0.315 31 K C -0.510 175.655 176.600 -0.726 0.000 1.293 31 K CA 1.695 57.745 56.287 -0.394 0.000 0.955 31 K CB -1.874 30.200 32.500 -0.710 0.000 1.238 31 K HN 0.466 nan 8.250 nan 0.000 0.441 32 Y N 0.454 120.492 120.300 -0.437 0.000 2.636 32 Y HA 0.442 4.989 4.550 -0.006 0.000 0.341 32 Y C 0.535 176.036 175.900 -0.666 0.000 1.169 32 Y CA -0.301 57.411 58.100 -0.647 0.000 1.498 32 Y CB 0.372 38.347 38.460 -0.809 0.000 1.362 32 Y HN 0.152 nan 8.280 nan 0.000 0.494 33 I N 0.739 121.140 120.570 -0.281 0.000 2.913 33 I HA 0.819 4.985 4.170 -0.006 0.000 0.302 33 I C -0.384 175.745 176.117 0.020 0.000 1.246 33 I CA -0.636 60.530 61.300 -0.224 0.000 1.010 33 I CB 2.255 39.841 38.000 -0.690 0.000 1.259 33 I HN 0.522 nan 8.210 nan 0.000 0.434 34 G N 3.516 112.262 108.800 -0.091 0.000 2.714 34 G HA2 0.646 4.603 3.960 -0.006 0.000 0.292 34 G HA3 0.646 4.603 3.960 -0.006 0.000 0.292 34 G C -2.591 172.085 174.900 -0.373 0.000 1.308 34 G CA -0.534 44.538 45.100 -0.047 0.000 0.964 34 G HN 0.578 nan 8.290 nan 0.000 0.484 35 W N -0.650 120.609 121.300 -0.069 0.000 2.957 35 W HA 0.628 5.287 4.660 -0.002 0.000 0.336 35 W C -1.347 175.062 176.519 -0.183 0.000 1.087 35 W CA -0.587 56.681 57.345 -0.129 0.000 1.235 35 W CB 1.966 31.191 29.460 -0.393 0.000 1.399 35 W HN 0.422 nan 8.180 nan 0.000 0.480 36 Y N 1.241 121.658 120.300 0.194 0.000 2.567 36 Y HA 0.473 5.019 4.550 -0.007 0.000 0.333 36 Y C 0.066 176.044 175.900 0.130 0.000 1.106 36 Y CA -1.130 57.070 58.100 0.166 0.000 1.157 36 Y CB 2.158 40.753 38.460 0.226 0.000 1.277 36 Y HN 0.302 nan 8.280 nan 0.000 0.490 37 Q N 1.705 121.610 119.800 0.174 0.000 2.353 37 Q HA 0.316 4.652 4.340 -0.006 0.000 0.268 37 Q C -1.951 174.061 176.000 0.020 0.000 1.045 37 Q CA -0.762 54.977 55.803 -0.107 0.000 0.811 37 Q CB 1.396 30.076 28.738 -0.097 0.000 1.305 37 Q HN 0.744 nan 8.270 nan 0.000 0.447 38 H N 3.833 122.845 119.070 -0.097 0.000 3.078 38 H HA 0.384 4.936 4.556 -0.007 0.000 0.319 38 H C -1.242 174.063 175.328 -0.038 0.000 0.995 38 H CA -0.351 55.702 56.048 0.009 0.000 1.417 38 H CB 0.891 30.734 29.762 0.135 0.000 1.598 38 H HN 0.648 nan 8.280 nan 0.000 0.515 39 K N 4.303 124.790 120.400 0.144 0.000 2.148 39 K HA 0.338 4.654 4.320 -0.006 0.000 0.239 39 K C -2.183 174.541 176.600 0.206 0.000 1.018 39 K CA -1.737 54.623 56.287 0.123 0.000 0.923 39 K CB 0.689 33.227 32.500 0.063 0.000 1.117 39 K HN 0.437 nan 8.250 nan 0.000 0.477 40 P HA -0.105 nan 4.420 nan 0.000 0.270 40 P C 0.645 178.000 177.300 0.091 0.000 1.227 40 P CA 0.617 63.780 63.100 0.106 0.000 0.788 40 P CB 0.487 32.225 31.700 0.063 0.000 0.926 41 G N 0.799 109.645 108.800 0.077 0.000 2.708 41 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.229 41 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.229 41 G C -0.077 174.846 174.900 0.037 0.000 1.236 41 G CA 1.029 46.158 45.100 0.048 0.000 0.749 41 G HN 0.826 nan 8.290 nan 0.000 0.515 42 K N 0.973 121.387 120.400 0.023 0.000 2.280 42 K HA 0.769 5.086 4.320 -0.006 0.000 0.234 42 K C 0.567 177.086 176.600 -0.135 0.000 1.028 42 K CA -0.319 55.947 56.287 -0.035 0.000 0.882 42 K CB 0.403 32.877 32.500 -0.042 0.000 1.194 42 K HN 0.882 nan 8.250 nan 0.000 0.458 43 G N 0.514 109.221 108.800 -0.155 0.000 2.572 43 G HA2 0.393 4.350 3.960 -0.006 0.000 0.261 43 G HA3 0.393 4.350 3.960 -0.006 0.000 0.261 43 G C -2.224 172.439 174.900 -0.394 0.000 1.197 43 G CA -1.526 43.425 45.100 -0.249 0.000 0.870 43 G HN 0.542 nan 8.290 nan 0.000 0.548 44 P HA 0.128 nan 4.420 nan 0.000 0.271 44 P C -0.433 176.911 177.300 0.074 0.000 1.220 44 P CA -0.171 62.793 63.100 -0.227 0.000 0.768 44 P CB 0.974 32.622 31.700 -0.086 0.000 0.848 45 R N 3.776 124.323 120.500 0.078 0.000 2.229 45 R HA 0.330 4.666 4.340 -0.006 0.000 0.328 45 R C -0.453 175.852 176.300 0.009 0.000 1.009 45 R CA -0.897 55.234 56.100 0.051 0.000 0.864 45 R CB 0.340 30.643 30.300 0.004 0.000 1.085 45 R HN 0.358 nan 8.270 nan 0.000 0.453 46 L N 5.282 126.424 121.223 -0.135 0.000 2.397 46 L HA 0.147 4.483 4.340 -0.006 0.000 0.271 46 L C 0.115 176.837 176.870 -0.246 0.000 1.148 46 L CA 0.427 54.961 54.840 -0.511 0.000 0.825 46 L CB 1.004 42.786 42.059 -0.462 0.000 1.117 46 L HN 0.841 nan 8.230 nan 0.000 0.456 47 L N 4.486 125.574 121.223 -0.224 0.000 2.526 47 L HA 0.361 4.698 4.340 -0.006 0.000 0.210 47 L C 0.133 177.012 176.870 0.016 0.000 1.048 47 L CA 0.186 54.968 54.840 -0.095 0.000 0.852 47 L CB 0.265 42.247 42.059 -0.127 0.000 1.128 47 L HN 0.465 nan 8.230 nan 0.000 0.482 48 I N -0.107 120.512 120.570 0.080 0.000 2.619 48 I HA 0.255 4.421 4.170 -0.006 0.000 0.292 48 I C -0.966 175.276 176.117 0.208 0.000 1.100 48 I CA -0.678 60.724 61.300 0.170 0.000 1.043 48 I CB 2.413 40.593 38.000 0.300 0.000 1.239 48 I HN 0.128 nan 8.210 nan 0.000 0.420 49 H N 4.028 123.183 119.070 0.142 0.000 2.834 49 H HA 0.312 4.864 4.556 -0.006 0.000 0.369 49 H C -0.669 174.839 175.328 0.300 0.000 1.174 49 H CA -1.049 55.108 56.048 0.182 0.000 1.165 49 H CB 1.312 31.145 29.762 0.119 0.000 1.820 49 H HN 0.679 nan 8.280 nan 0.000 0.558 50 Y N 1.625 122.135 120.300 0.349 0.000 3.001 50 Y HA -0.375 4.172 4.550 -0.005 0.000 0.199 50 Y C 0.764 176.702 175.900 0.063 0.000 1.320 50 Y CA 1.717 59.911 58.100 0.157 0.000 0.974 50 Y CB -1.935 36.606 38.460 0.135 0.000 1.291 50 Y HN 1.189 nan 8.280 nan 0.000 0.465 51 T N -1.908 112.639 114.554 -0.010 0.000 12.532 51 T HA -0.390 3.956 4.350 -0.006 0.000 0.419 51 T C 1.150 175.948 174.700 0.164 0.000 1.444 51 T CA 2.203 64.353 62.100 0.084 0.000 2.384 51 T CB -1.533 67.328 68.868 -0.011 0.000 2.842 51 T HN 0.543 nan 8.240 nan 0.000 0.787 52 S N 0.046 115.799 115.700 0.088 0.000 2.549 52 S HA 0.210 4.676 4.470 -0.006 0.000 0.225 52 S C 0.628 175.254 174.600 0.044 0.000 1.039 52 S CA 0.187 58.433 58.200 0.076 0.000 0.942 52 S CB 0.836 64.069 63.200 0.055 0.000 0.881 52 S HN 0.639 nan 8.310 nan 0.000 0.503 53 T N 4.903 119.452 114.554 -0.007 0.000 2.961 53 T HA 0.168 4.514 4.350 -0.006 0.000 0.270 53 T C 0.297 174.934 174.700 -0.105 0.000 0.926 53 T CA 0.037 62.066 62.100 -0.118 0.000 1.112 53 T CB -0.372 68.294 68.868 -0.337 0.000 0.926 53 T HN 0.090 nan 8.240 nan 0.000 0.612 54 L N 3.042 124.264 121.223 -0.002 0.000 2.498 54 L HA 0.098 4.434 4.340 -0.006 0.000 0.293 54 L C 0.769 177.669 176.870 0.050 0.000 1.271 54 L CA 0.556 55.423 54.840 0.046 0.000 0.831 54 L CB -0.072 42.025 42.059 0.063 0.000 1.091 54 L HN 0.472 nan 8.230 nan 0.000 0.535 55 L N 2.070 123.338 121.223 0.076 0.000 2.360 55 L HA 0.345 4.681 4.340 -0.006 0.000 0.271 55 L C -1.902 175.011 176.870 0.071 0.000 1.057 55 L CA -1.638 53.254 54.840 0.087 0.000 0.803 55 L CB 1.478 43.580 42.059 0.071 0.000 1.207 55 L HN 0.406 nan 8.230 nan 0.000 0.445 56 P HA 0.042 nan 4.420 nan 0.000 0.255 56 P C 0.582 177.913 177.300 0.052 0.000 1.173 56 P CA 1.039 64.171 63.100 0.054 0.000 0.780 56 P CB 0.284 32.012 31.700 0.047 0.000 0.758 57 G N 3.405 112.238 108.800 0.056 0.000 2.258 57 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.233 57 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.233 57 G C 0.213 175.163 174.900 0.084 0.000 1.006 57 G CA -0.557 44.580 45.100 0.060 0.000 0.620 57 G HN 0.453 nan 8.290 nan 0.000 0.511 58 I N 2.905 123.530 120.570 0.093 0.000 2.496 58 I HA 0.295 4.462 4.170 -0.006 0.000 0.285 58 I C -1.643 174.581 176.117 0.178 0.000 1.080 58 I CA -2.535 58.849 61.300 0.140 0.000 1.404 58 I CB 0.432 38.492 38.000 0.100 0.000 1.403 58 I HN -0.067 nan 8.210 nan 0.000 0.539 59 P HA 0.115 nan 4.420 nan 0.000 0.269 59 P C 0.505 177.898 177.300 0.156 0.000 1.209 59 P CA -0.024 63.178 63.100 0.171 0.000 0.776 59 P CB 0.533 32.312 31.700 0.132 0.000 0.876 60 S N 1.380 117.116 115.700 0.059 0.000 2.603 60 S HA -0.084 4.382 4.470 -0.006 0.000 0.229 60 S C 1.498 176.071 174.600 -0.045 0.000 0.972 60 S CA 0.267 58.481 58.200 0.024 0.000 0.935 60 S CB -0.554 62.648 63.200 0.003 0.000 0.769 60 S HN 0.538 nan 8.310 nan 0.000 0.536 61 R N 0.033 120.457 120.500 -0.127 0.000 2.236 61 R HA 0.093 4.429 4.340 -0.006 0.000 0.208 61 R C -0.353 175.729 176.300 -0.362 0.000 1.036 61 R CA 0.418 56.359 56.100 -0.265 0.000 1.001 61 R CB -0.354 29.727 30.300 -0.366 0.000 0.896 61 R HN 0.235 nan 8.270 nan 0.000 0.464 62 F N 1.979 121.838 119.950 -0.152 0.000 2.412 62 F HA 0.419 4.943 4.527 -0.006 0.000 0.348 62 F C 0.610 176.279 175.800 -0.218 0.000 1.102 62 F CA -0.404 57.444 58.000 -0.253 0.000 1.196 62 F CB 1.035 40.000 39.000 -0.059 0.000 1.144 62 F HN -0.061 nan 8.300 nan 0.000 0.541 63 R N 0.983 121.389 120.500 -0.156 0.000 2.668 63 R HA 0.712 5.048 4.340 -0.006 0.000 0.272 63 R C -1.181 175.030 176.300 -0.148 0.000 1.019 63 R CA -0.818 55.217 56.100 -0.109 0.000 0.894 63 R CB 2.118 32.339 30.300 -0.132 0.000 1.228 63 R HN 0.856 nan 8.270 nan 0.000 0.460 64 G N 0.800 109.582 108.800 -0.031 0.000 2.571 64 G HA2 0.597 4.553 3.960 -0.006 0.000 0.304 64 G HA3 0.597 4.553 3.960 -0.006 0.000 0.304 64 G C -1.435 173.500 174.900 0.058 0.000 1.314 64 G CA -0.508 44.596 45.100 0.007 0.000 0.975 64 G HN 0.625 nan 8.290 nan 0.000 0.485 65 S N -0.826 114.935 115.700 0.102 0.000 2.596 65 S HA 0.973 5.439 4.470 -0.006 0.000 0.270 65 S C -0.193 174.498 174.600 0.151 0.000 1.155 65 S CA -0.329 57.927 58.200 0.093 0.000 0.827 65 S CB 1.885 65.094 63.200 0.015 0.000 1.130 65 S HN 2.429 nan 8.310 nan 0.000 0.467 66 G N -0.114 108.709 108.800 0.038 0.000 2.361 66 G HA2 0.456 4.412 3.960 -0.006 0.000 0.305 66 G HA3 0.456 4.412 3.960 -0.006 0.000 0.305 66 G C -0.445 174.241 174.900 -0.356 0.000 1.367 66 G CA 0.056 45.033 45.100 -0.205 0.000 0.951 66 G HN 1.139 nan 8.290 nan 0.000 0.615 67 S N -1.389 113.915 115.700 -0.661 0.000 4.471 67 S HA 0.404 4.870 4.470 -0.006 0.000 0.191 67 S C 1.891 176.271 174.600 -0.367 0.000 1.128 67 S CA 1.286 59.253 58.200 -0.389 0.000 1.153 67 S CB -0.260 62.816 63.200 -0.205 0.000 1.583 67 S HN 1.528 nan 8.310 nan 0.000 0.590 68 G N 1.680 110.293 108.800 -0.311 0.000 2.699 68 G HA2 0.020 3.977 3.960 -0.006 0.000 0.214 68 G HA3 0.020 3.977 3.960 -0.006 0.000 0.214 68 G C 1.102 175.944 174.900 -0.097 0.000 1.350 68 G CA 0.461 45.463 45.100 -0.163 0.000 0.873 68 G HN 0.344 nan 8.290 nan 0.000 0.570 69 R N 0.011 120.449 120.500 -0.104 0.000 2.250 69 R HA 0.191 4.528 4.340 -0.006 0.000 0.194 69 R C -0.346 175.955 176.300 0.002 0.000 0.927 69 R CA -0.062 56.059 56.100 0.035 0.000 1.052 69 R CB 0.403 30.720 30.300 0.029 0.000 1.055 69 R HN 0.320 nan 8.270 nan 0.000 0.537 70 D N -0.002 120.269 120.400 -0.216 0.000 2.256 70 D HA 0.217 4.853 4.640 -0.006 0.000 0.250 70 D C -1.086 174.948 176.300 -0.443 0.000 1.093 70 D CA 0.465 54.365 54.000 -0.166 0.000 0.882 70 D CB 0.719 41.442 40.800 -0.127 0.000 1.185 70 D HN -0.045 nan 8.370 nan 0.000 0.437 71 Y N 0.159 120.535 120.300 0.127 0.000 2.513 71 Y HA 0.463 5.009 4.550 -0.006 0.000 0.340 71 Y C -0.405 175.648 175.900 0.254 0.000 1.055 71 Y CA -0.899 57.322 58.100 0.201 0.000 1.020 71 Y CB 2.132 40.772 38.460 0.300 0.000 1.301 71 Y HN 0.232 nan 8.280 nan 0.000 0.453 72 S N 2.413 118.290 115.700 0.296 0.000 2.542 72 S HA 0.660 5.126 4.470 -0.006 0.000 0.293 72 S C -1.849 172.697 174.600 -0.091 0.000 1.089 72 S CA -0.698 57.573 58.200 0.118 0.000 0.961 72 S CB 1.791 65.010 63.200 0.032 0.000 1.062 72 S HN 0.450 nan 8.310 nan 0.000 0.483 73 F N 2.351 121.968 119.950 -0.554 0.000 2.520 73 F HA 0.731 5.255 4.527 -0.004 0.000 0.322 73 F C -0.606 174.933 175.800 -0.436 0.000 1.103 73 F CA -0.524 56.964 58.000 -0.853 0.000 0.926 73 F CB 1.520 39.611 39.000 -1.516 0.000 1.154 73 F HN 0.560 nan 8.300 nan 0.000 0.453 74 S N 6.133 121.255 115.700 -0.963 0.000 2.548 74 S HA 0.722 5.188 4.470 -0.006 0.000 0.276 74 S C -1.101 173.039 174.600 -0.767 0.000 1.129 74 S CA -0.729 57.081 58.200 -0.650 0.000 0.931 74 S CB 1.640 64.620 63.200 -0.366 0.000 1.068 74 S HN 0.544 nan 8.310 nan 0.000 0.480 75 I N 2.265 122.494 120.570 -0.569 0.000 2.448 75 I HA 0.268 4.434 4.170 -0.006 0.000 0.281 75 I C 0.738 176.635 176.117 -0.366 0.000 1.027 75 I CA -0.493 60.484 61.300 -0.539 0.000 1.111 75 I CB 1.755 39.472 38.000 -0.472 0.000 1.236 75 I HN 0.663 nan 8.210 nan 0.000 0.452 76 S N 3.574 119.076 115.700 -0.330 0.000 2.368 76 S HA -0.072 4.395 4.470 -0.006 0.000 0.224 76 S C 0.717 175.198 174.600 -0.198 0.000 1.029 76 S CA 1.212 59.276 58.200 -0.226 0.000 0.988 76 S CB -0.218 62.868 63.200 -0.191 0.000 0.838 76 S HN 0.650 nan 8.310 nan 0.000 0.462 77 N N 1.259 119.821 118.700 -0.230 0.000 2.518 77 N HA 0.294 5.030 4.740 -0.006 0.000 0.254 77 N C -1.263 174.133 175.510 -0.191 0.000 0.979 77 N CA -0.246 52.701 53.050 -0.173 0.000 0.930 77 N CB 0.899 39.299 38.487 -0.147 0.000 1.152 77 N HN 0.084 nan 8.380 nan 0.000 0.505 78 L N 2.574 123.716 121.223 -0.135 0.000 2.418 78 L HA 0.276 4.612 4.340 -0.006 0.000 0.274 78 L C -0.114 176.718 176.870 -0.063 0.000 1.135 78 L CA 0.599 55.383 54.840 -0.094 0.000 0.870 78 L CB 0.156 42.188 42.059 -0.045 0.000 1.154 78 L HN 0.612 nan 8.230 nan 0.000 0.462 79 E N 3.061 123.232 120.200 -0.048 0.000 2.202 79 E HA 0.318 4.664 4.350 -0.006 0.000 0.272 79 E C -0.036 176.575 176.600 0.018 0.000 0.951 79 E CA -0.734 55.653 56.400 -0.022 0.000 0.813 79 E CB 1.567 31.251 29.700 -0.027 0.000 1.151 79 E HN 0.805 nan 8.360 nan 0.000 0.398 80 G N 0.360 109.167 108.800 0.013 0.000 2.404 80 G HA2 0.341 4.297 3.960 -0.006 0.000 0.289 80 G HA3 0.341 4.297 3.960 -0.006 0.000 0.289 80 G C 0.721 175.645 174.900 0.040 0.000 1.074 80 G CA 0.569 45.682 45.100 0.023 0.000 1.210 80 G HN 0.645 nan 8.290 nan 0.000 0.434 81 G N 2.224 111.063 108.800 0.066 0.000 2.370 81 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.174 81 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.174 81 G C 0.335 175.324 174.900 0.147 0.000 1.002 81 G CA 0.148 45.301 45.100 0.089 0.000 0.730 81 G HN 0.530 nan 8.290 nan 0.000 0.497 82 D N 0.645 121.149 120.400 0.175 0.000 2.395 82 D HA 0.231 4.867 4.640 -0.006 0.000 0.213 82 D C 0.901 177.398 176.300 0.329 0.000 1.110 82 D CA -0.194 53.992 54.000 0.309 0.000 0.835 82 D CB 0.533 41.501 40.800 0.280 0.000 0.965 82 D HN 0.285 nan 8.370 nan 0.000 0.505 83 I N 2.094 122.786 120.570 0.203 0.000 2.389 83 I HA 0.409 4.575 4.170 -0.006 0.000 0.295 83 I C 0.630 176.823 176.117 0.126 0.000 1.117 83 I CA -0.271 61.130 61.300 0.169 0.000 1.317 83 I CB -0.706 37.362 38.000 0.112 0.000 1.431 83 I HN -0.134 nan 8.210 nan 0.000 0.521 84 A N 5.118 127.999 122.820 0.103 0.000 2.536 84 A HA 0.762 5.079 4.320 -0.006 0.000 0.293 84 A C -0.495 177.010 177.584 -0.131 0.000 1.119 84 A CA -0.544 51.465 52.037 -0.047 0.000 0.654 84 A CB 1.142 20.033 19.000 -0.181 0.000 1.291 84 A HN 0.400 nan 8.150 nan 0.000 0.439 85 T N 0.885 115.318 114.554 -0.201 0.000 2.829 85 T HA 0.607 4.953 4.350 -0.006 0.000 0.282 85 T C -1.458 172.966 174.700 -0.460 0.000 0.990 85 T CA 0.362 62.308 62.100 -0.257 0.000 1.028 85 T CB 0.296 69.006 68.868 -0.263 0.000 0.951 85 T HN 0.330 nan 8.240 nan 0.000 0.460 86 Y N 1.918 122.130 120.300 -0.146 0.000 2.328 86 Y HA 0.513 5.061 4.550 -0.003 0.000 0.337 86 Y C -0.474 175.337 175.900 -0.149 0.000 0.966 86 Y CA -0.938 57.134 58.100 -0.046 0.000 1.136 86 Y CB 0.918 39.398 38.460 0.033 0.000 1.170 86 Y HN 0.584 nan 8.280 nan 0.000 0.470 87 Y N 1.807 122.280 120.300 0.287 0.000 2.468 87 Y HA 0.577 5.125 4.550 -0.003 0.000 0.342 87 Y C 0.368 176.370 175.900 0.170 0.000 1.021 87 Y CA -1.315 56.928 58.100 0.238 0.000 1.079 87 Y CB 1.330 39.930 38.460 0.233 0.000 1.226 87 Y HN 0.732 nan 8.280 nan 0.000 0.460 88 c N 1.767 120.393 118.600 0.042 0.000 2.407 88 c HA 0.908 5.474 4.570 -0.006 0.000 0.366 88 c C -0.764 173.182 174.090 -0.240 0.000 1.213 88 c CA -1.061 54.905 56.329 -0.605 0.000 2.011 88 c CB 1.046 42.804 42.510 -1.253 0.000 2.306 88 c HN 0.827 nan 8.230 nan 0.000 0.527 89 L N 2.501 123.503 121.223 -0.368 0.000 2.617 89 L HA 0.418 4.754 4.340 -0.006 0.000 0.259 89 L C -0.274 176.479 176.870 -0.195 0.000 0.995 89 L CA -0.047 54.578 54.840 -0.358 0.000 0.899 89 L CB 1.025 42.808 42.059 -0.460 0.000 1.181 89 L HN 1.041 nan 8.230 nan 0.000 0.437 90 Q N 3.396 123.095 119.800 -0.167 0.000 2.417 90 Q HA 0.439 4.775 4.340 -0.006 0.000 0.241 90 Q C -0.678 175.374 176.000 0.088 0.000 1.008 90 Q CA 0.510 56.275 55.803 -0.064 0.000 0.901 90 Q CB 0.616 29.305 28.738 -0.082 0.000 1.259 90 Q HN 0.660 nan 8.270 nan 0.000 0.489 91 Y N -1.190 119.089 120.300 -0.036 0.000 2.892 91 Y HA 0.279 4.825 4.550 -0.007 0.000 0.242 91 Y C -0.299 175.575 175.900 -0.042 0.000 1.080 91 Y CA -1.118 56.952 58.100 -0.049 0.000 1.147 91 Y CB -0.808 37.624 38.460 -0.047 0.000 1.229 91 Y HN 0.745 nan 8.280 nan 0.000 0.633 92 Y N 1.596 121.735 120.300 -0.268 0.000 2.475 92 Y HA 0.299 4.846 4.550 -0.005 0.000 0.289 92 Y C 0.056 175.839 175.900 -0.194 0.000 1.121 92 Y CA 0.738 58.655 58.100 -0.305 0.000 1.257 92 Y CB 0.527 38.914 38.460 -0.122 0.000 1.026 92 Y HN 0.401 nan 8.280 nan 0.000 0.555 93 N N 0.809 119.416 118.700 -0.154 0.000 2.812 93 N HA 0.201 4.937 4.740 -0.006 0.000 0.262 93 N C -1.480 173.979 175.510 -0.085 0.000 1.241 93 N CA 0.007 52.939 53.050 -0.197 0.000 0.854 93 N CB 0.335 38.708 38.487 -0.191 0.000 1.506 93 N HN 0.314 nan 8.380 nan 0.000 0.576 97 T N 2.230 116.684 114.554 -0.166 0.000 3.032 97 T HA 0.617 4.964 4.350 -0.006 0.000 0.312 97 T C -0.906 173.708 174.700 -0.144 0.000 1.078 97 T CA -0.475 61.575 62.100 -0.083 0.000 1.028 97 T CB 1.136 69.990 68.868 -0.023 0.000 1.091 97 T HN 0.256 nan 8.240 nan 0.000 0.457 98 F N 1.063 120.985 119.950 -0.047 0.000 2.440 98 F HA 0.698 5.221 4.527 -0.007 0.000 0.328 98 F C 1.266 177.077 175.800 0.018 0.000 1.070 98 F CA -0.568 57.408 58.000 -0.040 0.000 1.011 98 F CB 1.090 40.040 39.000 -0.084 0.000 1.226 98 F HN 0.701 nan 8.300 nan 0.000 0.491 99 G N -0.001 108.966 108.800 0.278 0.000 2.572 99 G HA2 0.388 4.344 3.960 -0.006 0.000 0.261 99 G HA3 0.388 4.344 3.960 -0.006 0.000 0.261 99 G C 0.958 176.043 174.900 0.309 0.000 1.197 99 G CA -0.259 44.971 45.100 0.216 0.000 0.870 99 G HN 0.915 nan 8.290 nan 0.000 0.548 100 G N -0.822 108.100 108.800 0.204 0.000 2.448 100 G HA2 0.412 4.369 3.960 -0.006 0.000 0.219 100 G HA3 0.412 4.369 3.960 -0.006 0.000 0.219 100 G C 1.015 176.006 174.900 0.150 0.000 1.127 100 G CA 1.075 46.288 45.100 0.188 0.000 0.766 100 G HN 2.049 nan 8.290 nan 0.000 0.552 101 G N -2.172 106.633 108.800 0.008 0.000 2.770 101 G HA2 0.189 4.146 3.960 -0.006 0.000 0.686 101 G HA3 0.189 4.146 3.960 -0.006 0.000 0.686 101 G C -0.565 174.248 174.900 -0.144 0.000 1.180 101 G CA -0.382 44.501 45.100 -0.362 0.000 0.767 101 G HN 0.566 nan 8.290 nan 0.000 0.646 102 T N 1.729 116.236 114.554 -0.078 0.000 2.743 102 T HA 0.520 4.866 4.350 -0.006 0.000 0.292 102 T C 0.425 175.149 174.700 0.039 0.000 0.972 102 T CA -0.330 61.801 62.100 0.052 0.000 0.967 102 T CB 1.442 70.418 68.868 0.180 0.000 0.926 102 T HN 0.735 nan 8.240 nan 0.000 0.459 103 K N 4.478 124.891 120.400 0.022 0.000 2.276 103 K HA 0.443 4.759 4.320 -0.006 0.000 0.285 103 K C -0.784 175.877 176.600 0.101 0.000 1.062 103 K CA -0.428 55.880 56.287 0.036 0.000 0.918 103 K CB 0.222 32.730 32.500 0.012 0.000 1.055 103 K HN 0.497 nan 8.250 nan 0.000 0.477 104 L N 4.054 125.365 121.223 0.146 0.000 2.334 104 L HA 0.548 4.885 4.340 -0.006 0.000 0.275 104 L C -0.274 176.687 176.870 0.151 0.000 1.036 104 L CA -0.887 54.055 54.840 0.169 0.000 0.807 104 L CB 1.650 43.849 42.059 0.233 0.000 1.231 104 L HN 0.834 nan 8.230 nan 0.000 0.438 105 E N 1.717 122.012 120.200 0.157 0.000 2.413 105 E HA 0.515 4.861 4.350 -0.006 0.000 0.277 105 E C -0.897 175.804 176.600 0.170 0.000 0.958 105 E CA -0.902 55.605 56.400 0.178 0.000 0.779 105 E CB 2.016 31.867 29.700 0.251 0.000 1.278 105 E HN 0.542 nan 8.360 nan 0.000 0.456 106 I N -0.454 120.197 120.570 0.135 0.000 2.365 106 I HA 0.450 4.616 4.170 -0.006 0.000 0.291 106 I C -0.157 176.005 176.117 0.075 0.000 1.004 106 I CA -0.826 60.519 61.300 0.076 0.000 1.311 106 I CB 1.238 39.242 38.000 0.007 0.000 1.401 106 I HN 0.409 nan 8.210 nan 0.000 0.491 107 K N 6.962 127.404 120.400 0.069 0.000 2.298 107 K HA 0.388 4.704 4.320 -0.006 0.000 0.280 107 K C -0.488 175.993 176.600 -0.198 0.000 1.032 107 K CA -0.238 56.087 56.287 0.064 0.000 0.958 107 K CB 0.820 33.384 32.500 0.107 0.000 0.978 107 K HN 0.986 nan 8.250 nan 0.000 0.472 108 R N 1.011 121.212 120.500 -0.497 0.000 2.844 108 R HA 0.549 4.885 4.340 -0.006 0.000 0.264 108 R C -1.216 174.916 176.300 -0.281 0.000 1.077 108 R CA -1.011 54.838 56.100 -0.418 0.000 0.953 108 R CB 0.264 30.253 30.300 -0.519 0.000 1.272 108 R HN 0.426 nan 8.270 nan 0.000 0.447 109 A N 0.849 123.584 122.820 -0.141 0.000 2.483 109 A HA 0.168 4.484 4.320 -0.006 0.000 0.238 109 A C -0.458 177.178 177.584 0.088 0.000 1.070 109 A CA -0.034 51.997 52.037 -0.009 0.000 0.770 109 A CB -0.173 18.829 19.000 0.004 0.000 1.008 109 A HN 0.607 nan 8.150 nan 0.000 0.497 110 D N 0.303 120.807 120.400 0.174 0.000 2.399 110 D HA 0.464 5.100 4.640 -0.006 0.000 0.241 110 D C 0.111 176.543 176.300 0.220 0.000 1.133 110 D CA 1.282 55.443 54.000 0.267 0.000 0.890 110 D CB 1.252 42.148 40.800 0.161 0.000 1.201 110 D HN 0.753 nan 8.370 nan 0.000 0.432 111 A N 0.571 123.578 122.820 0.311 0.000 2.520 111 A HA 0.646 4.962 4.320 -0.006 0.000 0.298 111 A C -0.929 176.876 177.584 0.369 0.000 1.051 111 A CA -0.689 51.510 52.037 0.269 0.000 0.690 111 A CB 1.677 20.821 19.000 0.241 0.000 1.281 111 A HN 0.527 nan 8.150 nan 0.000 0.402 112 A N 3.087 126.071 122.820 0.274 0.000 2.310 112 A HA 0.821 5.138 4.320 -0.006 0.000 0.299 112 A C -2.396 175.347 177.584 0.265 0.000 1.147 112 A CA -1.656 50.557 52.037 0.293 0.000 0.818 112 A CB 0.027 19.134 19.000 0.179 0.000 1.096 112 A HN 0.607 nan 8.150 nan 0.000 0.495 113 P HA 0.153 nan 4.420 nan 0.000 0.276 113 P C -0.508 176.885 177.300 0.155 0.000 1.235 113 P CA 0.193 63.443 63.100 0.250 0.000 0.772 113 P CB 0.624 32.414 31.700 0.151 0.000 0.871 114 T N 3.075 117.719 114.554 0.150 0.000 2.747 114 T HA 0.224 4.570 4.350 -0.006 0.000 0.301 114 T C 0.534 175.296 174.700 0.103 0.000 0.952 114 T CA -0.333 61.828 62.100 0.102 0.000 0.983 114 T CB 0.078 69.000 68.868 0.090 0.000 0.930 114 T HN 0.121 nan 8.240 nan 0.000 0.494 115 V N 3.782 123.732 119.914 0.061 0.000 2.649 115 V HA 0.463 4.579 4.120 -0.006 0.000 0.292 115 V C 0.382 176.475 176.094 -0.001 0.000 1.055 115 V CA -0.292 62.028 62.300 0.032 0.000 1.023 115 V CB 1.425 33.234 31.823 -0.023 0.000 0.992 115 V HN 0.953 nan 8.190 nan 0.000 0.480 116 S N 4.175 119.858 115.700 -0.028 0.000 2.540 116 S HA 0.676 5.142 4.470 -0.006 0.000 0.275 116 S C -0.717 173.687 174.600 -0.327 0.000 1.123 116 S CA -0.452 57.627 58.200 -0.202 0.000 0.907 116 S CB 2.044 65.110 63.200 -0.223 0.000 1.081 116 S HN 0.656 nan 8.310 nan 0.000 0.476 117 I N 1.959 122.272 120.570 -0.427 0.000 2.530 117 I HA 0.653 4.819 4.170 -0.006 0.000 0.297 117 I C -1.889 173.830 176.117 -0.663 0.000 1.011 117 I CA -1.059 60.042 61.300 -0.333 0.000 1.107 117 I CB 1.019 39.002 38.000 -0.029 0.000 1.285 117 I HN 0.560 nan 8.210 nan 0.000 0.436 118 F N 7.952 127.755 119.950 -0.245 0.000 2.460 118 F HA 0.498 5.021 4.527 -0.007 0.000 0.341 118 F C -1.996 173.503 175.800 -0.502 0.000 1.130 118 F CA -2.279 55.511 58.000 -0.351 0.000 0.962 118 F CB 1.166 39.974 39.000 -0.320 0.000 1.171 118 F HN 0.268 nan 8.300 nan 0.000 0.436 119 P HA -0.001 nan 4.420 nan 0.000 0.270 119 P C -2.631 174.510 177.300 -0.266 0.000 1.216 119 P CA -0.858 61.875 63.100 -0.611 0.000 0.788 119 P CB -0.087 31.285 31.700 -0.546 0.000 0.883 120 P HA 0.021 nan 4.420 nan 0.000 0.267 120 P C 0.849 178.049 177.300 -0.167 0.000 1.205 120 P CA 0.217 63.141 63.100 -0.293 0.000 0.765 120 P CB -0.084 31.302 31.700 -0.523 0.000 0.828 121 S N 1.193 116.805 115.700 -0.145 0.000 2.776 121 S HA -0.121 4.345 4.470 -0.006 0.000 0.242 121 S C 1.254 175.815 174.600 -0.064 0.000 0.977 121 S CA 0.732 58.874 58.200 -0.096 0.000 0.985 121 S CB -1.144 61.993 63.200 -0.106 0.000 0.782 121 S HN 0.453 nan 8.310 nan 0.000 0.542 122 S N 1.473 117.142 115.700 -0.053 0.000 3.140 122 S HA -0.408 4.058 4.470 -0.006 0.000 0.283 122 S C 1.366 175.943 174.600 -0.037 0.000 1.462 122 S CA 1.943 60.127 58.200 -0.027 0.000 3.164 122 S CB -1.582 61.614 63.200 -0.007 0.000 1.477 122 S HN 0.775 nan 8.310 nan 0.000 0.493 123 E N 0.808 120.983 120.200 -0.041 0.000 2.147 123 E HA -0.275 4.071 4.350 -0.006 0.000 0.199 123 E C 2.235 178.803 176.600 -0.054 0.000 1.005 123 E CA 1.551 57.926 56.400 -0.041 0.000 0.810 123 E CB -0.177 29.498 29.700 -0.042 0.000 0.736 123 E HN 0.693 nan 8.360 nan 0.000 0.460 124 Q N 0.003 119.756 119.800 -0.077 0.000 2.123 124 Q HA -0.153 4.183 4.340 -0.006 0.000 0.199 124 Q C 2.065 178.012 176.000 -0.088 0.000 0.966 124 Q CA 0.600 56.347 55.803 -0.093 0.000 0.845 124 Q CB 0.214 28.872 28.738 -0.133 0.000 0.907 124 Q HN 0.200 nan 8.270 nan 0.000 0.439 125 L N 0.142 121.313 121.223 -0.086 0.000 1.994 125 L HA -0.155 4.181 4.340 -0.006 0.000 0.208 125 L C 2.334 179.188 176.870 -0.026 0.000 1.071 125 L CA 1.974 56.780 54.840 -0.057 0.000 0.745 125 L CB -1.692 40.353 42.059 -0.023 0.000 0.892 125 L HN 0.267 nan 8.230 nan 0.000 0.431 126 T N -0.589 113.952 114.554 -0.021 0.000 2.849 126 T HA -0.136 4.210 4.350 -0.006 0.000 0.270 126 T C 2.005 176.695 174.700 -0.017 0.000 1.066 126 T CA 1.403 63.495 62.100 -0.012 0.000 1.130 126 T CB -0.142 68.719 68.868 -0.011 0.000 0.864 126 T HN 0.266 nan 8.240 nan 0.000 0.481 127 S N -0.021 115.662 115.700 -0.028 0.000 2.481 127 S HA 0.277 4.743 4.470 -0.006 0.000 0.231 127 S C 1.866 176.452 174.600 -0.024 0.000 0.996 127 S CA 0.717 58.900 58.200 -0.028 0.000 0.942 127 S CB -0.060 63.118 63.200 -0.037 0.000 0.768 127 S HN 0.779 nan 8.310 nan 0.000 0.520 128 G N 0.350 109.135 108.800 -0.025 0.000 2.168 128 G HA2 -0.012 3.945 3.960 -0.006 0.000 0.197 128 G HA3 -0.012 3.945 3.960 -0.006 0.000 0.197 128 G C 0.088 174.973 174.900 -0.026 0.000 0.997 128 G CA -0.389 44.702 45.100 -0.016 0.000 0.658 128 G HN 0.847 nan 8.290 nan 0.000 0.513 129 G N -1.084 107.683 108.800 -0.054 0.000 2.714 129 G HA2 0.959 4.916 3.960 -0.006 0.000 0.292 129 G HA3 0.959 4.916 3.960 -0.006 0.000 0.292 129 G C -0.667 174.146 174.900 -0.146 0.000 1.308 129 G CA -0.104 44.949 45.100 -0.079 0.000 0.964 129 G HN 1.679 nan 8.290 nan 0.000 0.484 130 A N 0.050 122.752 122.820 -0.198 0.000 2.442 130 A HA 0.725 5.041 4.320 -0.006 0.000 0.284 130 A C -0.521 176.866 177.584 -0.327 0.000 1.058 130 A CA -0.417 51.397 52.037 -0.372 0.000 0.738 130 A CB 1.393 20.042 19.000 -0.586 0.000 1.242 130 A HN 0.782 nan 8.150 nan 0.000 0.421 131 S N 1.088 116.604 115.700 -0.307 0.000 2.449 131 S HA 0.573 5.039 4.470 -0.006 0.000 0.310 131 S C -0.132 174.285 174.600 -0.305 0.000 1.096 131 S CA -0.461 57.573 58.200 -0.276 0.000 1.095 131 S CB 1.418 64.495 63.200 -0.205 0.000 1.007 131 S HN 0.636 nan 8.310 nan 0.000 0.474 132 V N 3.967 123.679 119.914 -0.337 0.000 2.481 132 V HA 0.523 4.640 4.120 -0.006 0.000 0.286 132 V C -0.255 175.745 176.094 -0.156 0.000 1.042 132 V CA -0.514 61.648 62.300 -0.231 0.000 0.928 132 V CB 1.581 33.301 31.823 -0.171 0.000 0.986 132 V HN 0.647 nan 8.190 nan 0.000 0.462 133 V N 3.742 123.649 119.914 -0.011 0.000 2.531 133 V HA 0.407 4.523 4.120 -0.006 0.000 0.301 133 V C -0.463 175.684 176.094 0.087 0.000 1.034 133 V CA -0.505 61.795 62.300 0.000 0.000 0.865 133 V CB 1.804 33.510 31.823 -0.196 0.000 0.995 133 V HN 1.013 nan 8.190 nan 0.000 0.424 134 c N 6.636 125.341 118.600 0.174 0.000 2.340 134 c HA 0.749 5.315 4.570 -0.006 0.000 0.323 134 c C -0.748 173.390 174.090 0.080 0.000 1.260 134 c CA -0.564 55.810 56.329 0.075 0.000 1.464 134 c CB -0.162 42.379 42.510 0.051 0.000 2.156 134 c HN 0.655 nan 8.230 nan 0.000 0.476 135 F N 5.368 125.409 119.950 0.152 0.000 2.404 135 F HA 0.643 5.166 4.527 -0.006 0.000 0.339 135 F C 0.102 175.942 175.800 0.065 0.000 1.105 135 F CA -1.001 57.074 58.000 0.125 0.000 1.087 135 F CB 1.503 40.622 39.000 0.198 0.000 1.143 135 F HN 0.340 nan 8.300 nan 0.000 0.491 136 L N 5.163 126.554 121.223 0.281 0.000 2.408 136 L HA 0.345 4.681 4.340 -0.006 0.000 0.257 136 L C -0.507 176.544 176.870 0.302 0.000 1.053 136 L CA -0.193 54.783 54.840 0.227 0.000 0.922 136 L CB 0.122 42.255 42.059 0.123 0.000 1.261 136 L HN 0.428 nan 8.230 nan 0.000 0.458 137 N N 3.492 122.318 118.700 0.211 0.000 2.430 137 N HA 0.345 5.082 4.740 -0.006 0.000 0.292 137 N C -0.749 174.823 175.510 0.103 0.000 1.051 137 N CA -0.606 52.503 53.050 0.098 0.000 0.917 137 N CB 1.396 39.906 38.487 0.038 0.000 1.164 137 N HN 0.344 nan 8.380 nan 0.000 0.484 138 N N 1.205 119.879 118.700 -0.042 0.000 2.438 138 N HA -0.198 4.539 4.740 -0.006 0.000 0.295 138 N C -1.191 174.386 175.510 0.112 0.000 1.416 138 N CA 0.994 54.015 53.050 -0.048 0.000 0.646 138 N CB -0.968 37.527 38.487 0.014 0.000 0.955 138 N HN 0.528 nan 8.380 nan 0.000 0.502 139 F N -0.086 119.960 119.950 0.161 0.000 2.726 139 F HA 0.846 5.369 4.527 -0.008 0.000 0.324 139 F C -1.010 175.014 175.800 0.372 0.000 1.140 139 F CA -1.286 56.840 58.000 0.210 0.000 0.964 139 F CB 1.304 40.321 39.000 0.027 0.000 1.399 139 F HN 0.172 nan 8.300 nan 0.000 0.491 140 Y N 1.353 122.022 120.300 0.615 0.000 2.465 140 Y HA 0.475 5.019 4.550 -0.010 0.000 0.323 140 Y C -3.056 173.148 175.900 0.506 0.000 1.191 140 Y CA -1.760 56.653 58.100 0.521 0.000 1.082 140 Y CB 2.309 40.941 38.460 0.288 0.000 1.334 140 Y HN 0.545 nan 8.280 nan 0.000 0.449 141 P HA 0.121 nan 4.420 nan 0.000 0.279 141 P C -0.087 177.254 177.300 0.067 0.000 1.282 141 P CA -0.095 62.744 63.100 -0.435 0.000 0.788 141 P CB 1.409 32.894 31.700 -0.358 0.000 1.139 142 K N 0.652 120.902 120.400 -0.250 0.000 2.059 142 K HA -0.181 4.135 4.320 -0.006 0.000 0.212 142 K C -0.193 176.411 176.600 0.006 0.000 1.050 142 K CA 1.664 57.743 56.287 -0.347 0.000 0.927 142 K CB -1.528 30.465 32.500 -0.846 0.000 0.714 142 K HN 0.426 nan 8.250 nan 0.000 0.447 143 D N 0.321 120.690 120.400 -0.051 0.000 2.472 143 D HA 0.126 4.763 4.640 -0.006 0.000 0.248 143 D C -0.334 176.008 176.300 0.070 0.000 1.174 143 D CA 0.766 54.771 54.000 0.008 0.000 0.883 143 D CB 0.377 41.181 40.800 0.007 0.000 1.149 143 D HN 0.255 nan 8.370 nan 0.000 0.488 144 I N 2.180 122.801 120.570 0.086 0.000 2.752 144 I HA 0.258 4.425 4.170 -0.006 0.000 0.295 144 I C -1.514 174.656 176.117 0.089 0.000 1.219 144 I CA -0.881 60.384 61.300 -0.058 0.000 1.030 144 I CB 1.889 39.605 38.000 -0.473 0.000 1.259 144 I HN 0.174 nan 8.210 nan 0.000 0.423 145 N N 5.895 124.610 118.700 0.025 0.000 2.518 145 N HA 0.382 5.119 4.740 -0.006 0.000 0.254 145 N C -1.748 173.755 175.510 -0.013 0.000 0.979 145 N CA -0.203 52.875 53.050 0.046 0.000 0.930 145 N CB 1.755 40.264 38.487 0.036 0.000 1.152 145 N HN 0.311 nan 8.380 nan 0.000 0.505 146 V N 3.558 123.458 119.914 -0.024 0.000 2.394 146 V HA 0.445 4.561 4.120 -0.006 0.000 0.282 146 V C -0.401 175.641 176.094 -0.086 0.000 1.031 146 V CA -0.522 61.716 62.300 -0.104 0.000 0.881 146 V CB 1.036 32.763 31.823 -0.160 0.000 0.982 146 V HN 0.513 nan 8.190 nan 0.000 0.451 147 K N 4.775 125.094 120.400 -0.136 0.000 2.138 147 K HA 0.484 4.800 4.320 -0.006 0.000 0.263 147 K C -1.357 175.119 176.600 -0.207 0.000 0.965 147 K CA -0.030 56.211 56.287 -0.077 0.000 0.868 147 K CB 1.264 33.739 32.500 -0.041 0.000 1.083 147 K HN 0.637 nan 8.250 nan 0.000 0.443 148 W N 2.514 123.826 121.300 0.020 0.000 2.429 148 W HA 0.430 5.087 4.660 -0.006 0.000 0.314 148 W C -0.193 176.345 176.519 0.031 0.000 1.062 148 W CA -0.451 56.916 57.345 0.037 0.000 1.211 148 W CB 1.366 30.853 29.460 0.045 0.000 1.305 148 W HN 0.178 nan 8.180 nan 0.000 0.476 149 K N 3.943 124.512 120.400 0.282 0.000 2.422 149 K HA 0.434 4.750 4.320 -0.006 0.000 0.251 149 K C -0.022 176.672 176.600 0.156 0.000 0.933 149 K CA -0.821 55.556 56.287 0.150 0.000 0.798 149 K CB 2.335 34.858 32.500 0.037 0.000 1.238 149 K HN 0.189 nan 8.250 nan 0.000 0.428 150 I N 0.398 120.982 120.570 0.023 0.000 6.622 150 I HA 0.027 4.193 4.170 -0.006 0.000 0.221 150 I C 0.337 176.305 176.117 -0.248 0.000 0.836 150 I CA 0.340 61.538 61.300 -0.170 0.000 1.756 150 I CB -0.124 37.707 38.000 -0.281 0.000 1.344 150 I HN 0.558 nan 8.210 nan 0.000 0.460 151 D N 1.522 121.780 120.400 -0.237 0.000 2.563 151 D HA 0.318 4.954 4.640 -0.006 0.000 0.222 151 D C 1.078 177.317 176.300 -0.102 0.000 1.145 151 D CA 0.467 54.365 54.000 -0.170 0.000 1.001 151 D CB 0.328 41.055 40.800 -0.120 0.000 1.049 151 D HN 0.768 nan 8.370 nan 0.000 0.515 152 G N 2.098 110.846 108.800 -0.087 0.000 2.220 152 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.269 152 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.269 152 G C 0.507 175.384 174.900 -0.038 0.000 0.977 152 G CA 0.482 45.550 45.100 -0.054 0.000 0.634 152 G HN 0.478 nan 8.290 nan 0.000 0.539 153 S N 0.601 116.272 115.700 -0.048 0.000 2.422 153 S HA 0.478 4.945 4.470 -0.006 0.000 0.283 153 S C 0.163 174.763 174.600 -0.001 0.000 1.163 153 S CA -0.182 57.999 58.200 -0.032 0.000 1.054 153 S CB 1.875 65.038 63.200 -0.062 0.000 0.967 153 S HN 0.514 nan 8.310 nan 0.000 0.499 154 E N 3.076 123.287 120.200 0.018 0.000 2.383 154 E HA -0.002 4.344 4.350 -0.006 0.000 0.257 154 E C 0.049 176.685 176.600 0.061 0.000 1.079 154 E CA -0.124 56.305 56.400 0.049 0.000 0.934 154 E CB 0.417 30.140 29.700 0.038 0.000 0.978 154 E HN 0.568 nan 8.360 nan 0.000 0.462 155 R N 3.501 124.063 120.500 0.103 0.000 2.393 155 R HA 0.442 4.778 4.340 -0.006 0.000 0.310 155 R C -0.246 176.127 176.300 0.122 0.000 0.968 155 R CA 0.133 56.286 56.100 0.089 0.000 0.867 155 R CB 1.330 31.678 30.300 0.081 0.000 1.124 155 R HN 0.556 nan 8.270 nan 0.000 0.450 156 A N 3.425 126.294 122.820 0.080 0.000 2.138 156 A HA 0.140 4.456 4.320 -0.006 0.000 0.203 156 A C 0.429 178.043 177.584 0.051 0.000 1.286 156 A CA 0.014 52.102 52.037 0.087 0.000 0.929 156 A CB 0.322 19.366 19.000 0.073 0.000 0.975 156 A HN 0.589 nan 8.150 nan 0.000 0.480 157 Q N -0.910 118.905 119.800 0.025 0.000 2.317 157 Q HA 0.438 4.774 4.340 -0.006 0.000 0.229 157 Q C 1.140 177.124 176.000 -0.028 0.000 0.984 157 Q CA 1.041 56.847 55.803 0.006 0.000 0.911 157 Q CB 1.169 29.912 28.738 0.007 0.000 1.217 157 Q HN 0.977 nan 8.270 nan 0.000 0.501 158 G N 0.455 109.227 108.800 -0.045 0.000 2.299 158 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.237 158 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.237 158 G C -0.077 174.740 174.900 -0.139 0.000 1.027 158 G CA 0.175 45.219 45.100 -0.093 0.000 0.619 158 G HN 0.507 nan 8.290 nan 0.000 0.513 159 V N 1.895 121.741 119.914 -0.113 0.000 2.479 159 V HA 0.529 4.646 4.120 -0.006 0.000 0.281 159 V C 0.507 176.588 176.094 -0.022 0.000 1.031 159 V CA 0.260 62.502 62.300 -0.097 0.000 1.038 159 V CB 1.338 33.192 31.823 0.051 0.000 0.981 159 V HN 0.494 nan 8.190 nan 0.000 0.478 160 L N 6.157 127.367 121.223 -0.022 0.000 2.341 160 L HA 0.585 4.921 4.340 -0.006 0.000 0.278 160 L C -0.341 176.559 176.870 0.050 0.000 1.005 160 L CA 0.127 54.977 54.840 0.017 0.000 0.818 160 L CB 1.762 43.818 42.059 -0.006 0.000 1.259 160 L HN 0.737 nan 8.230 nan 0.000 0.418 161 N N 2.088 120.831 118.700 0.071 0.000 2.258 161 N HA 0.792 5.529 4.740 -0.006 0.000 0.299 161 N C -1.642 173.918 175.510 0.083 0.000 1.047 161 N CA -0.745 52.324 53.050 0.032 0.000 0.814 161 N CB 2.073 40.565 38.487 0.009 0.000 1.413 161 N HN 0.577 nan 8.380 nan 0.000 0.478 162 S N 0.068 115.787 115.700 0.033 0.000 2.540 162 S HA 0.506 4.973 4.470 -0.006 0.000 0.275 162 S C -1.471 173.213 174.600 0.140 0.000 1.123 162 S CA -0.987 57.319 58.200 0.176 0.000 0.907 162 S CB 1.556 64.838 63.200 0.136 0.000 1.081 162 S HN 0.462 nan 8.310 nan 0.000 0.476 163 W N 1.638 122.990 121.300 0.086 0.000 2.578 163 W HA 0.444 5.101 4.660 -0.004 0.000 0.346 163 W C 0.017 176.583 176.519 0.078 0.000 1.075 163 W CA -0.678 56.724 57.345 0.096 0.000 1.233 163 W CB 2.365 31.876 29.460 0.085 0.000 1.358 163 W HN 0.738 nan 8.180 nan 0.000 0.574 164 T N 0.323 115.063 114.554 0.309 0.000 2.882 164 T HA 0.141 4.487 4.350 -0.006 0.000 0.287 164 T C -0.327 174.521 174.700 0.247 0.000 1.014 164 T CA -0.638 61.574 62.100 0.186 0.000 1.049 164 T CB 0.874 69.788 68.868 0.077 0.000 1.001 164 T HN 0.192 nan 8.240 nan 0.000 0.525 165 D N 0.387 120.881 120.400 0.156 0.000 2.363 165 D HA 0.183 4.820 4.640 -0.006 0.000 0.240 165 D C 0.219 176.576 176.300 0.095 0.000 1.236 165 D CA -0.478 53.612 54.000 0.150 0.000 0.927 165 D CB 0.375 41.224 40.800 0.081 0.000 1.150 165 D HN 0.576 nan 8.370 nan 0.000 0.458 166 Q N 1.107 120.926 119.800 0.033 0.000 2.293 166 Q HA -0.047 4.290 4.340 -0.006 0.000 0.263 166 Q C -0.615 175.296 176.000 -0.149 0.000 1.002 166 Q CA -0.403 55.241 55.803 -0.265 0.000 0.910 166 Q CB 0.618 29.179 28.738 -0.295 0.000 1.185 166 Q HN 0.416 nan 8.270 nan 0.000 0.401 167 D N 3.054 123.343 120.400 -0.185 0.000 2.389 167 D HA -0.070 4.566 4.640 -0.006 0.000 0.263 167 D C 0.851 177.093 176.300 -0.097 0.000 1.255 167 D CA 0.430 54.360 54.000 -0.116 0.000 0.914 167 D CB 0.869 41.596 40.800 -0.122 0.000 1.116 167 D HN 0.799 nan 8.370 nan 0.000 0.502 168 S N 4.614 120.278 115.700 -0.059 0.000 2.409 168 S HA -0.228 4.239 4.470 -0.006 0.000 0.237 168 S C 1.137 175.709 174.600 -0.046 0.000 1.060 168 S CA 1.037 59.211 58.200 -0.042 0.000 1.052 168 S CB -0.003 63.183 63.200 -0.023 0.000 0.871 168 S HN 0.468 nan 8.310 nan 0.000 0.465 169 K N 0.654 121.024 120.400 -0.049 0.000 2.681 169 K HA 0.394 4.710 4.320 -0.006 0.000 0.211 169 K C -0.164 176.404 176.600 -0.053 0.000 1.075 169 K CA 0.373 56.634 56.287 -0.044 0.000 1.141 169 K CB 0.613 33.093 32.500 -0.033 0.000 0.896 169 K HN 0.502 nan 8.250 nan 0.000 0.470 170 D N -1.329 119.028 120.400 -0.072 0.000 1.861 170 D HA -0.052 4.584 4.640 -0.006 0.000 0.637 170 D C -0.400 175.835 176.300 -0.110 0.000 0.769 170 D CA 0.659 54.612 54.000 -0.078 0.000 1.136 170 D CB 0.210 40.968 40.800 -0.071 0.000 1.415 170 D HN -0.095 nan 8.370 nan 0.000 0.465 171 S N -0.017 115.599 115.700 -0.140 0.000 3.476 171 S HA -0.177 4.289 4.470 -0.006 0.000 0.309 171 S C 0.617 175.084 174.600 -0.222 0.000 1.222 171 S CA 1.226 59.311 58.200 -0.191 0.000 0.922 171 S CB -2.603 60.488 63.200 -0.181 0.000 1.023 171 S HN 0.728 nan 8.310 nan 0.000 0.591 172 T N -1.387 113.042 114.554 -0.209 0.000 2.867 172 T HA 0.734 5.080 4.350 -0.006 0.000 0.286 172 T C -0.262 174.133 174.700 -0.509 0.000 1.022 172 T CA -0.485 61.515 62.100 -0.166 0.000 0.933 172 T CB 0.741 69.556 68.868 -0.089 0.000 1.280 172 T HN 0.225 nan 8.240 nan 0.000 0.566 173 Y N -1.226 118.905 120.300 -0.281 0.000 2.553 173 Y HA 0.624 5.169 4.550 -0.008 0.000 0.347 173 Y C 0.139 175.552 175.900 -0.811 0.000 1.019 173 Y CA -0.963 56.919 58.100 -0.364 0.000 1.032 173 Y CB 2.698 41.029 38.460 -0.215 0.000 1.284 173 Y HN 0.773 nan 8.280 nan 0.000 0.466 174 S N 2.522 118.073 115.700 -0.249 0.000 2.671 174 S HA 0.747 5.214 4.470 -0.006 0.000 0.299 174 S C -1.173 173.408 174.600 -0.032 0.000 1.116 174 S CA -0.900 57.158 58.200 -0.236 0.000 0.912 174 S CB 2.141 65.261 63.200 -0.134 0.000 1.130 174 S HN 0.664 nan 8.310 nan 0.000 0.501 175 M N 1.170 120.774 119.600 0.006 0.000 2.618 175 M HA 0.586 5.063 4.480 -0.006 0.000 0.281 175 M C -1.533 174.759 176.300 -0.013 0.000 1.267 175 M CA -0.391 54.773 55.300 -0.227 0.000 0.845 175 M CB 2.274 34.526 32.600 -0.581 0.000 1.732 175 M HN 0.645 nan 8.290 nan 0.000 0.461 176 S N 0.699 116.396 115.700 -0.005 0.000 2.526 176 S HA 0.730 5.197 4.470 -0.006 0.000 0.293 176 S C -1.604 173.064 174.600 0.113 0.000 1.092 176 S CA -0.422 57.923 58.200 0.241 0.000 0.980 176 S CB 1.855 65.219 63.200 0.272 0.000 1.048 176 S HN 0.641 nan 8.310 nan 0.000 0.483 177 S N 2.362 118.171 115.700 0.182 0.000 2.677 177 S HA 0.629 5.096 4.470 -0.006 0.000 0.283 177 S C -1.130 173.635 174.600 0.275 0.000 1.159 177 S CA -0.368 57.979 58.200 0.245 0.000 1.001 177 S CB 1.390 64.820 63.200 0.384 0.000 1.032 177 S HN 0.698 nan 8.310 nan 0.000 0.487 178 T N 4.667 119.262 114.554 0.068 0.000 2.829 178 T HA 0.523 4.869 4.350 -0.006 0.000 0.280 178 T C -0.981 173.500 174.700 -0.366 0.000 0.999 178 T CA -0.437 61.587 62.100 -0.126 0.000 0.983 178 T CB 1.001 69.818 68.868 -0.085 0.000 0.968 178 T HN 0.533 nan 8.240 nan 0.000 0.446 179 L N 3.333 124.179 121.223 -0.628 0.000 2.316 179 L HA 0.423 4.760 4.340 -0.006 0.000 0.280 179 L C -0.348 176.279 176.870 -0.405 0.000 1.006 179 L CA -0.479 53.944 54.840 -0.696 0.000 0.836 179 L CB 1.239 42.602 42.059 -1.160 0.000 1.221 179 L HN 0.648 nan 8.230 nan 0.000 0.418 180 T N 5.862 120.259 114.554 -0.261 0.000 2.733 180 T HA 0.566 4.912 4.350 -0.006 0.000 0.294 180 T C -0.115 174.506 174.700 -0.132 0.000 0.956 180 T CA -0.147 61.843 62.100 -0.182 0.000 0.987 180 T CB 0.700 69.489 68.868 -0.131 0.000 0.920 180 T HN 0.342 nan 8.240 nan 0.000 0.470 181 L N 2.457 123.609 121.223 -0.119 0.000 2.333 181 L HA 0.608 4.945 4.340 -0.006 0.000 0.263 181 L C 0.718 177.570 176.870 -0.030 0.000 1.014 181 L CA -1.325 53.488 54.840 -0.045 0.000 0.820 181 L CB 2.130 44.196 42.059 0.012 0.000 1.352 181 L HN 0.563 nan 8.230 nan 0.000 0.421 182 T N -2.958 111.606 114.554 0.017 0.000 2.910 182 T HA 0.143 4.490 4.350 -0.006 0.000 0.293 182 T C 0.849 175.587 174.700 0.063 0.000 1.015 182 T CA -0.718 61.396 62.100 0.022 0.000 1.094 182 T CB 1.607 70.493 68.868 0.029 0.000 0.968 182 T HN 0.690 nan 8.240 nan 0.000 0.521 183 K N 1.026 121.454 120.400 0.047 0.000 2.127 183 K HA -0.244 4.072 4.320 -0.006 0.000 0.208 183 K C 1.316 178.001 176.600 0.141 0.000 1.047 183 K CA 2.133 58.473 56.287 0.089 0.000 0.927 183 K CB -0.189 32.342 32.500 0.051 0.000 0.716 183 K HN 0.667 nan 8.250 nan 0.000 0.450 184 D N 0.243 120.701 120.400 0.097 0.000 2.103 184 D HA -0.143 4.493 4.640 -0.006 0.000 0.199 184 D C 1.898 178.257 176.300 0.097 0.000 0.978 184 D CA 0.737 54.784 54.000 0.078 0.000 0.829 184 D CB -0.116 40.713 40.800 0.049 0.000 0.981 184 D HN 0.240 nan 8.370 nan 0.000 0.464 185 E N 0.487 120.768 120.200 0.135 0.000 2.085 185 E HA -0.178 4.168 4.350 -0.006 0.000 0.194 185 E C 2.022 178.808 176.600 0.310 0.000 0.994 185 E CA 0.613 57.133 56.400 0.200 0.000 0.801 185 E CB -0.331 29.485 29.700 0.194 0.000 0.743 185 E HN 0.384 nan 8.360 nan 0.000 0.453 186 Y N 1.649 122.046 120.300 0.162 0.000 2.200 186 Y HA -0.137 4.409 4.550 -0.006 0.000 0.290 186 Y C 1.990 178.018 175.900 0.213 0.000 1.137 186 Y CA 1.830 60.045 58.100 0.191 0.000 1.163 186 Y CB 0.044 38.527 38.460 0.039 0.000 0.988 186 Y HN 0.052 nan 8.280 nan 0.000 0.518 187 E N 0.047 120.297 120.200 0.083 0.000 2.274 187 E HA -0.148 4.198 4.350 -0.006 0.000 0.194 187 E C 1.294 177.839 176.600 -0.091 0.000 0.996 187 E CA 0.721 57.112 56.400 -0.015 0.000 0.840 187 E CB -0.113 29.621 29.700 0.056 0.000 0.772 187 E HN 0.539 nan 8.360 nan 0.000 0.491 188 R N -0.415 120.007 120.500 -0.132 0.000 2.788 188 R HA 0.110 4.446 4.340 -0.006 0.000 0.264 188 R C 0.055 175.997 176.300 -0.597 0.000 1.267 188 R CA 0.409 56.324 56.100 -0.309 0.000 1.213 188 R CB -0.123 29.991 30.300 -0.309 0.000 1.256 188 R HN 0.221 nan 8.270 nan 0.000 0.556 189 H N -1.453 117.550 119.070 -0.112 0.000 3.950 189 H HA 0.117 4.670 4.556 -0.006 0.000 0.262 189 H C 0.604 175.713 175.328 -0.366 0.000 1.115 189 H CA 0.107 56.030 56.048 -0.209 0.000 1.171 189 H CB 0.436 30.070 29.762 -0.212 0.000 1.477 189 H HN 0.259 nan 8.280 nan 0.000 0.729 190 N N 0.512 119.070 118.700 -0.236 0.000 2.502 190 N HA -0.231 4.506 4.740 -0.006 0.000 0.217 190 N C -0.284 174.931 175.510 -0.492 0.000 0.320 190 N CA 1.950 54.832 53.050 -0.280 0.000 4.005 190 N CB -1.082 37.289 38.487 -0.194 0.000 0.857 190 N HN 0.240 nan 8.380 nan 0.000 0.254 191 S N 0.011 115.342 115.700 -0.615 0.000 2.489 191 S HA 0.643 5.109 4.470 -0.006 0.000 0.291 191 S C -1.197 172.856 174.600 -0.912 0.000 1.151 191 S CA -0.350 57.488 58.200 -0.604 0.000 1.082 191 S CB 1.083 64.076 63.200 -0.343 0.000 1.019 191 S HN 0.330 nan 8.310 nan 0.000 0.492 192 Y N 0.595 120.736 120.300 -0.266 0.000 2.396 192 Y HA 0.422 4.968 4.550 -0.006 0.000 0.332 192 Y C 0.130 176.077 175.900 0.078 0.000 1.034 192 Y CA -0.767 57.340 58.100 0.012 0.000 1.057 192 Y CB 2.036 40.626 38.460 0.216 0.000 1.220 192 Y HN 0.437 nan 8.280 nan 0.000 0.440 193 T N 2.153 116.849 114.554 0.237 0.000 2.848 193 T HA 0.372 4.718 4.350 -0.006 0.000 0.285 193 T C -1.306 173.278 174.700 -0.193 0.000 0.995 193 T CA -0.538 61.582 62.100 0.033 0.000 0.970 193 T CB 1.268 70.124 68.868 -0.020 0.000 0.976 193 T HN 0.742 nan 8.240 nan 0.000 0.441 194 c N 3.596 121.973 118.600 -0.372 0.000 2.298 194 c HA 0.645 5.212 4.570 -0.006 0.000 0.323 194 c C 0.007 173.871 174.090 -0.377 0.000 1.284 194 c CA -0.437 55.476 56.329 -0.693 0.000 1.577 194 c CB -0.447 41.636 42.510 -0.711 0.000 2.249 194 c HN 1.046 nan 8.230 nan 0.000 0.497 195 E N 4.359 124.350 120.200 -0.349 0.000 2.437 195 E HA 0.556 4.903 4.350 -0.006 0.000 0.238 195 E C -0.463 176.038 176.600 -0.165 0.000 0.969 195 E CA -0.226 56.055 56.400 -0.198 0.000 0.759 195 E CB 1.062 30.678 29.700 -0.141 0.000 1.283 195 E HN 0.896 nan 8.360 nan 0.000 0.416 196 A N 3.372 126.103 122.820 -0.147 0.000 2.354 196 A HA 0.304 4.621 4.320 -0.006 0.000 0.281 196 A C 0.063 177.606 177.584 -0.068 0.000 1.174 196 A CA -0.247 51.715 52.037 -0.125 0.000 0.828 196 A CB 0.604 19.515 19.000 -0.149 0.000 1.099 196 A HN 0.502 nan 8.150 nan 0.000 0.516 197 T N 3.503 118.030 114.554 -0.045 0.000 2.891 197 T HA 0.369 4.715 4.350 -0.006 0.000 0.315 197 T C -0.577 174.144 174.700 0.035 0.000 1.054 197 T CA 0.281 62.375 62.100 -0.010 0.000 0.958 197 T CB -0.481 68.380 68.868 -0.012 0.000 1.008 197 T HN 0.705 nan 8.240 nan 0.000 0.521 198 H N 1.606 120.626 119.070 -0.085 0.000 2.600 198 H HA 0.371 4.923 4.556 -0.006 0.000 0.357 198 H C 1.041 176.340 175.328 -0.048 0.000 1.106 198 H CA -1.213 54.778 56.048 -0.095 0.000 1.193 198 H CB 1.439 31.107 29.762 -0.157 0.000 1.594 198 H HN 0.375 nan 8.280 nan 0.000 0.526 199 K N 1.541 121.757 120.400 -0.308 0.000 2.148 199 K HA -0.269 4.047 4.320 -0.006 0.000 0.213 199 K C 1.212 177.627 176.600 -0.309 0.000 1.050 199 K CA 2.581 58.680 56.287 -0.314 0.000 0.932 199 K CB -0.265 32.051 32.500 -0.306 0.000 0.717 199 K HN 0.822 nan 8.250 nan 0.000 0.462 200 T N -2.190 112.082 114.554 -0.469 0.000 2.929 200 T HA -0.072 4.274 4.350 -0.006 0.000 0.271 200 T C 1.011 175.669 174.700 -0.070 0.000 1.085 200 T CA 0.952 62.943 62.100 -0.181 0.000 1.125 200 T CB -0.039 68.793 68.868 -0.061 0.000 0.874 200 T HN 0.166 nan 8.240 nan 0.000 0.494 201 S N -0.467 115.196 115.700 -0.061 0.000 2.548 201 S HA 0.444 4.911 4.470 -0.006 0.000 0.276 201 S C 0.903 175.488 174.600 -0.026 0.000 1.129 201 S CA -0.345 57.841 58.200 -0.023 0.000 0.931 201 S CB 1.714 64.916 63.200 0.002 0.000 1.068 201 S HN 0.262 nan 8.310 nan 0.000 0.480 202 T N 2.380 116.922 114.554 -0.020 0.000 2.674 202 T HA -0.018 4.328 4.350 -0.006 0.000 0.265 202 T C 1.060 175.752 174.700 -0.014 0.000 1.039 202 T CA 1.371 63.461 62.100 -0.017 0.000 1.150 202 T CB -0.712 68.148 68.868 -0.013 0.000 0.864 202 T HN 0.874 nan 8.240 nan 0.000 0.427 203 S N 3.425 119.119 115.700 -0.011 0.000 2.528 203 S HA 0.334 4.800 4.470 -0.006 0.000 0.277 203 S C -2.504 172.089 174.600 -0.012 0.000 1.297 203 S CA -1.583 56.611 58.200 -0.011 0.000 1.052 203 S CB 0.291 63.485 63.200 -0.010 0.000 0.917 203 S HN 0.230 nan 8.310 nan 0.000 0.492 204 P HA 0.144 nan 4.420 nan 0.000 0.267 204 P C -0.802 176.481 177.300 -0.028 0.000 1.200 204 P CA -0.239 62.846 63.100 -0.025 0.000 0.772 204 P CB 0.243 31.923 31.700 -0.033 0.000 0.855 205 I N 2.783 123.332 120.570 -0.035 0.000 2.301 205 I HA 0.129 4.295 4.170 -0.006 0.000 0.292 205 I C 0.375 176.453 176.117 -0.064 0.000 1.046 205 I CA -0.328 60.950 61.300 -0.037 0.000 1.282 205 I CB 0.857 38.839 38.000 -0.030 0.000 1.409 205 I HN 0.030 nan 8.210 nan 0.000 0.484 206 V N 6.261 126.141 119.914 -0.058 0.000 2.483 206 V HA 0.562 4.679 4.120 -0.006 0.000 0.295 206 V C -0.071 175.985 176.094 -0.063 0.000 1.035 206 V CA -0.739 61.517 62.300 -0.073 0.000 0.896 206 V CB 1.900 33.689 31.823 -0.057 0.000 0.986 206 V HN 0.593 nan 8.190 nan 0.000 0.447 207 K N 2.472 122.826 120.400 -0.077 0.000 2.482 207 K HA 0.727 5.043 4.320 -0.006 0.000 0.251 207 K C -1.108 175.486 176.600 -0.009 0.000 0.936 207 K CA -0.089 56.171 56.287 -0.046 0.000 0.791 207 K CB 2.127 34.589 32.500 -0.064 0.000 1.213 207 K HN 0.732 nan 8.250 nan 0.000 0.428 208 S N 2.864 118.584 115.700 0.033 0.000 2.549 208 S HA 0.706 5.172 4.470 -0.006 0.000 0.280 208 S C -1.489 173.198 174.600 0.144 0.000 1.109 208 S CA -0.806 57.435 58.200 0.068 0.000 0.905 208 S CB 0.611 63.798 63.200 -0.021 0.000 1.081 208 S HN 0.498 nan 8.310 nan 0.000 0.477 209 F N 0.006 119.993 119.950 0.062 0.000 2.551 209 F HA 0.720 5.243 4.527 -0.006 0.000 0.316 209 F C -0.810 175.043 175.800 0.089 0.000 1.089 209 F CA -1.156 56.883 58.000 0.065 0.000 0.915 209 F CB 0.829 39.879 39.000 0.082 0.000 1.186 209 F HN 0.291 nan 8.300 nan 0.000 0.456 210 N N 2.801 121.507 118.700 0.010 0.000 2.408 210 N HA 0.212 4.948 4.740 -0.006 0.000 0.257 210 N C -0.514 175.004 175.510 0.014 0.000 1.064 210 N CA -0.521 52.480 53.050 -0.082 0.000 0.952 210 N CB 1.150 39.630 38.487 -0.013 0.000 1.093 210 N HN 0.700 nan 8.380 nan 0.000 0.490 211 R N 2.500 122.945 120.500 -0.090 0.000 2.488 211 R HA -0.170 4.166 4.340 -0.006 0.000 0.317 211 R C 1.254 177.645 176.300 0.151 0.000 0.941 211 R CA 0.523 56.693 56.100 0.116 0.000 1.076 211 R CB -0.257 30.058 30.300 0.025 0.000 0.917 211 R HN 0.781 nan 8.270 nan 0.000 0.407 212 N N 2.208 121.058 118.700 0.249 0.000 2.502 212 N HA -0.398 4.339 4.740 -0.006 0.000 0.217 212 N C 0.696 176.276 175.510 0.118 0.000 0.320 212 N CA 2.648 55.805 53.050 0.178 0.000 4.005 212 N CB -0.932 37.643 38.487 0.146 0.000 0.857 212 N HN 0.787 nan 8.380 nan 0.000 0.254 213 E N 0.957 121.207 120.200 0.083 0.000 2.401 213 E HA 0.032 4.379 4.350 -0.006 0.000 0.199 213 E C 0.567 177.201 176.600 0.056 0.000 1.023 213 E CA 0.915 57.349 56.400 0.057 0.000 0.859 213 E CB -0.120 29.600 29.700 0.034 0.000 0.780 213 E HN 0.578 nan 8.360 nan 0.000 0.523 214 C N 0.000 119.345 119.300 0.076 0.000 2.653 214 C HA 0.000 4.456 4.460 -0.006 0.000 0.325 214 C CA 0.000 59.062 59.018 0.074 0.000 1.963 214 C CB 0.000 27.778 27.740 0.064 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568