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 1ji5_1_A DATA FIRST_RESID 4 DATA SEQUENCE QVIEVLNKQV ADWSVLFTKL HNFHWYVKGP QFFTLHEKFE ELYTESATHI DATA SEQUENCE DEIAERILAI GGKPVATMKE YLEISSIQEA AYGETAEGMV EAIMKDYEMM DATA SEQUENCE LVELKKGMEI AQNSDDEMTS DLLLGIYTEL EKHAWMLRAF LN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.011 176.000 0.018 0.000 1.003 4 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 4 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 5 V N 0.976 120.901 119.914 0.019 0.000 2.591 5 V HA -0.109 4.010 4.120 -0.002 0.000 0.249 5 V C 2.188 178.299 176.094 0.028 0.000 1.053 5 V CA 1.543 63.857 62.300 0.023 0.000 1.068 5 V CB -0.415 31.421 31.823 0.021 0.000 0.689 5 V HN 0.660 nan 8.190 nan 0.000 0.462 6 I N 0.206 120.792 120.570 0.026 0.000 2.315 6 I HA -0.244 3.925 4.170 -0.002 0.000 0.251 6 I C 2.597 178.735 176.117 0.035 0.000 1.125 6 I CA 1.386 62.704 61.300 0.030 0.000 1.392 6 I CB -0.268 37.747 38.000 0.025 0.000 1.065 6 I HN 0.308 nan 8.210 nan 0.000 0.424 7 E N 0.536 120.754 120.200 0.030 0.000 2.107 7 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 7 E C 2.222 178.843 176.600 0.035 0.000 0.982 7 E CA 0.814 57.233 56.400 0.031 0.000 0.809 7 E CB -0.157 29.557 29.700 0.024 0.000 0.756 7 E HN 0.248 nan 8.360 nan 0.000 0.459 8 V N 0.559 120.493 119.914 0.034 0.000 2.261 8 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 8 V C 2.245 178.368 176.094 0.049 0.000 1.047 8 V CA 1.346 63.667 62.300 0.036 0.000 1.015 8 V CB -0.520 31.324 31.823 0.036 0.000 0.642 8 V HN 0.223 nan 8.190 nan 0.000 0.446 9 L N 0.529 121.785 121.223 0.055 0.000 2.012 9 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 9 L C 2.267 179.188 176.870 0.085 0.000 1.073 9 L CA 1.775 56.658 54.840 0.072 0.000 0.748 9 L CB -1.452 40.645 42.059 0.063 0.000 0.891 9 L HN 0.359 nan 8.230 nan 0.000 0.431 10 N N -0.527 118.218 118.700 0.076 0.000 2.289 10 N HA -0.201 4.538 4.740 -0.002 0.000 0.184 10 N C 1.864 177.435 175.510 0.101 0.000 1.016 10 N CA 0.828 53.935 53.050 0.096 0.000 0.872 10 N CB -0.018 38.517 38.487 0.080 0.000 0.973 10 N HN 0.414 nan 8.380 nan 0.000 0.433 11 K N 0.686 121.126 120.400 0.067 0.000 2.167 11 K HA -0.035 4.284 4.320 -0.002 0.000 0.203 11 K C 1.704 178.317 176.600 0.022 0.000 1.052 11 K CA 0.648 56.961 56.287 0.043 0.000 0.956 11 K CB 0.249 32.759 32.500 0.018 0.000 0.735 11 K HN 0.040 nan 8.250 nan 0.000 0.451 12 Q N 0.542 120.373 119.800 0.051 0.000 2.050 12 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 12 Q C 2.219 178.316 176.000 0.160 0.000 0.980 12 Q CA 1.392 57.245 55.803 0.084 0.000 0.840 12 Q CB -0.361 28.491 28.738 0.190 0.000 0.898 12 Q HN 0.169 nan 8.270 nan 0.000 0.424 13 V N 1.290 121.296 119.914 0.154 0.000 2.252 13 V HA -0.323 3.796 4.120 -0.002 0.000 0.249 13 V C 2.459 178.509 176.094 -0.074 0.000 1.056 13 V CA 2.068 64.434 62.300 0.111 0.000 1.022 13 V CB -1.295 30.615 31.823 0.146 0.000 0.641 13 V HN 0.368 nan 8.190 nan 0.000 0.445 14 A N -0.060 122.752 122.820 -0.015 0.000 1.865 14 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 14 A C 2.030 179.520 177.584 -0.157 0.000 1.191 14 A CA 2.180 54.168 52.037 -0.082 0.000 0.623 14 A CB -0.786 18.319 19.000 0.174 0.000 0.826 14 A HN 0.566 nan 8.150 nan 0.000 0.444 15 D N -1.087 119.236 120.400 -0.128 0.000 2.106 15 D HA -0.203 4.436 4.640 -0.002 0.000 0.191 15 D C 1.781 177.940 176.300 -0.236 0.000 0.997 15 D CA 1.366 55.226 54.000 -0.232 0.000 0.834 15 D CB -0.546 40.031 40.800 -0.372 0.000 0.956 15 D HN 0.755 nan 8.370 nan 0.000 0.448 16 W N 1.389 122.641 121.300 -0.080 0.000 2.342 16 W HA -0.146 4.515 4.660 0.002 0.000 0.297 16 W C 2.875 179.346 176.519 -0.080 0.000 1.213 16 W CA 0.868 58.188 57.345 -0.040 0.000 1.251 16 W CB -0.267 29.188 29.460 -0.008 0.000 1.136 16 W HN -0.115 nan 8.180 nan 0.000 0.526 17 S N 0.164 115.838 115.700 -0.044 0.000 2.368 17 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 17 S C 1.803 176.369 174.600 -0.056 0.000 1.030 17 S CA 1.523 59.589 58.200 -0.223 0.000 0.999 17 S CB -0.686 62.007 63.200 -0.844 0.000 0.844 17 S HN 0.054 nan 8.310 nan 0.000 0.459 18 V N 2.089 121.955 119.914 -0.080 0.000 2.307 18 V HA -0.113 4.006 4.120 -0.002 0.000 0.245 18 V C 2.293 178.369 176.094 -0.030 0.000 1.045 18 V CA 1.139 63.411 62.300 -0.046 0.000 1.024 18 V CB -0.729 31.050 31.823 -0.074 0.000 0.651 18 V HN 0.341 nan 8.190 nan 0.000 0.449 19 L N -0.561 120.659 121.223 -0.006 0.000 2.013 19 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 19 L C 2.295 179.220 176.870 0.092 0.000 1.073 19 L CA 2.130 56.983 54.840 0.021 0.000 0.753 19 L CB -1.518 40.639 42.059 0.164 0.000 0.890 19 L HN 0.405 nan 8.230 nan 0.000 0.432 20 F N 0.644 120.622 119.950 0.046 0.000 2.063 20 F HA -0.354 4.171 4.527 -0.004 0.000 0.298 20 F C 2.445 178.202 175.800 -0.072 0.000 1.109 20 F CA 2.511 60.532 58.000 0.035 0.000 1.212 20 F CB -0.293 38.699 39.000 -0.013 0.000 0.973 20 F HN 0.101 nan 8.300 nan 0.000 0.480 21 T N -0.029 114.516 114.554 -0.014 0.000 2.737 21 T HA -0.200 4.149 4.350 -0.002 0.000 0.265 21 T C 1.930 176.456 174.700 -0.291 0.000 1.038 21 T CA 1.490 63.463 62.100 -0.211 0.000 1.144 21 T CB -0.349 68.488 68.868 -0.051 0.000 0.866 21 T HN 0.222 nan 8.240 nan 0.000 0.434 22 K N 0.730 120.955 120.400 -0.293 0.000 2.103 22 K HA -0.012 4.307 4.320 -0.002 0.000 0.207 22 K C 2.126 178.252 176.600 -0.790 0.000 1.048 22 K CA 1.033 57.004 56.287 -0.527 0.000 0.930 22 K CB -0.273 31.911 32.500 -0.525 0.000 0.716 22 K HN 0.289 nan 8.250 nan 0.000 0.444 23 L N -0.431 120.470 121.223 -0.536 0.000 2.156 23 L HA -0.144 4.194 4.340 -0.002 0.000 0.208 23 L C 2.083 178.715 176.870 -0.396 0.000 1.095 23 L CA 0.994 55.560 54.840 -0.455 0.000 0.770 23 L CB -0.328 41.663 42.059 -0.115 0.000 0.914 23 L HN 0.262 nan 8.230 nan 0.000 0.439 24 H N -0.800 117.835 119.070 -0.726 0.000 2.357 24 H HA -0.133 4.422 4.556 -0.002 0.000 0.301 24 H C 2.214 176.915 175.328 -1.044 0.000 1.082 24 H CA 1.522 56.859 56.048 -1.185 0.000 1.342 24 H CB -0.054 28.715 29.762 -1.655 0.000 1.389 24 H HN 0.228 nan 8.280 nan 0.000 0.511 25 N N 0.381 118.830 118.700 -0.419 0.000 2.018 25 N HA -0.189 4.550 4.740 -0.002 0.000 0.196 25 N C 1.518 177.193 175.510 0.276 0.000 1.043 25 N CA 1.451 54.556 53.050 0.093 0.000 0.856 25 N CB -0.255 38.261 38.487 0.048 0.000 1.042 25 N HN 0.160 nan 8.380 nan 0.000 0.423 26 F N 1.088 120.880 119.950 -0.264 0.000 2.161 26 F HA -0.102 4.424 4.527 -0.002 0.000 0.300 26 F C 2.585 178.300 175.800 -0.141 0.000 1.089 26 F CA 0.982 58.727 58.000 -0.425 0.000 1.282 26 F CB -1.611 36.617 39.000 -1.288 0.000 1.010 26 F HN 0.344 nan 8.300 nan 0.000 0.485 27 H N -0.930 118.111 119.070 -0.048 0.000 2.319 27 H HA -0.206 4.349 4.556 -0.002 0.000 0.299 27 H C 1.986 177.479 175.328 0.276 0.000 1.092 27 H CA 2.436 58.531 56.048 0.079 0.000 1.302 27 H CB -0.335 29.278 29.762 -0.247 0.000 1.373 27 H HN 0.080 nan 8.280 nan 0.000 0.497 28 W N -0.588 120.797 121.300 0.142 0.000 2.453 28 W HA -0.029 4.629 4.660 -0.003 0.000 0.289 28 W C 1.425 177.893 176.519 -0.085 0.000 1.215 28 W CA 0.531 57.852 57.345 -0.040 0.000 1.297 28 W CB -1.092 28.270 29.460 -0.165 0.000 1.113 28 W HN 0.291 nan 8.180 nan 0.000 0.551 29 Y N -0.389 120.141 120.300 0.384 0.000 2.466 29 Y HA 0.171 4.720 4.550 -0.001 0.000 0.272 29 Y C 1.231 177.252 175.900 0.202 0.000 1.169 29 Y CA -0.419 57.837 58.100 0.260 0.000 1.285 29 Y CB -0.735 37.858 38.460 0.223 0.000 1.078 29 Y HN -0.433 nan 8.280 nan 0.000 0.523 30 V N 2.041 122.173 119.914 0.364 0.000 2.999 30 V HA 0.088 4.207 4.120 -0.002 0.000 0.307 30 V C -0.176 176.131 176.094 0.356 0.000 1.084 30 V CA 0.032 62.526 62.300 0.324 0.000 1.155 30 V CB 0.657 32.713 31.823 0.388 0.000 0.975 30 V HN 0.313 nan 8.190 nan 0.000 0.490 31 K N 3.538 124.090 120.400 0.253 0.000 2.555 31 K HA 0.775 5.093 4.320 -0.002 0.000 0.279 31 K C -0.266 176.412 176.600 0.130 0.000 0.986 31 K CA -0.291 56.096 56.287 0.167 0.000 0.880 31 K CB 2.132 34.674 32.500 0.070 0.000 1.474 31 K HN 1.277 nan 8.250 nan 0.000 0.433 32 G N 0.704 109.544 108.800 0.067 0.000 2.434 32 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.671 32 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.671 32 G C -2.407 172.546 174.900 0.088 0.000 1.280 32 G CA -0.729 44.410 45.100 0.065 0.000 0.975 32 G HN 0.420 nan 8.290 nan 0.000 0.510 33 P HA 0.063 nan 4.420 nan 0.000 0.242 33 P C 0.641 178.032 177.300 0.151 0.000 1.197 33 P CA 0.977 64.143 63.100 0.109 0.000 0.765 33 P CB 0.367 32.113 31.700 0.077 0.000 0.936 34 Q N -1.784 118.110 119.800 0.155 0.000 2.219 34 Q HA 0.125 4.464 4.340 -0.002 0.000 0.209 34 Q C 1.304 177.370 176.000 0.109 0.000 0.854 34 Q CA -0.485 55.416 55.803 0.163 0.000 0.960 34 Q CB -0.443 28.432 28.738 0.228 0.000 1.116 34 Q HN 0.205 nan 8.270 nan 0.000 0.500 35 F N 1.377 121.308 119.950 -0.032 0.000 2.008 35 F HA -0.327 4.200 4.527 -0.001 0.000 0.297 35 F C 1.554 177.295 175.800 -0.099 0.000 1.156 35 F CA 1.759 59.670 58.000 -0.147 0.000 1.191 35 F CB -0.488 38.270 39.000 -0.402 0.000 0.955 35 F HN -0.004 nan 8.300 nan 0.000 0.497 36 F N 0.794 120.687 119.950 -0.095 0.000 2.063 36 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 36 F C 3.030 178.720 175.800 -0.184 0.000 1.109 36 F CA 2.253 60.149 58.000 -0.174 0.000 1.212 36 F CB -1.722 37.312 39.000 0.058 0.000 0.973 36 F HN 0.253 nan 8.300 nan 0.000 0.480 37 T N -0.933 113.659 114.554 0.063 0.000 2.821 37 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 37 T C 1.987 176.537 174.700 -0.249 0.000 1.046 37 T CA 1.139 63.199 62.100 -0.067 0.000 1.139 37 T CB -0.300 68.544 68.868 -0.039 0.000 0.871 37 T HN 0.047 nan 8.240 nan 0.000 0.454 38 L N 0.679 121.712 121.223 -0.317 0.000 2.179 38 L HA 0.142 4.480 4.340 -0.002 0.000 0.208 38 L C 2.457 178.985 176.870 -0.570 0.000 1.096 38 L CA 1.771 56.258 54.840 -0.588 0.000 0.779 38 L CB -1.728 40.040 42.059 -0.486 0.000 0.922 38 L HN 0.525 nan 8.230 nan 0.000 0.443 39 H N 0.324 119.091 119.070 -0.505 0.000 2.352 39 H HA -0.211 4.344 4.556 -0.002 0.000 0.299 39 H C 2.252 177.505 175.328 -0.125 0.000 1.097 39 H CA 2.337 58.140 56.048 -0.408 0.000 1.311 39 H CB 0.244 29.423 29.762 -0.972 0.000 1.377 39 H HN 0.413 nan 8.280 nan 0.000 0.504 40 E N -0.215 119.862 120.200 -0.205 0.000 2.015 40 E HA -0.204 4.144 4.350 -0.002 0.000 0.191 40 E C 2.190 178.610 176.600 -0.300 0.000 0.991 40 E CA 1.061 57.336 56.400 -0.208 0.000 0.802 40 E CB -0.043 29.584 29.700 -0.121 0.000 0.759 40 E HN 0.227 nan 8.360 nan 0.000 0.447 41 K N 0.116 120.293 120.400 -0.371 0.000 2.059 41 K HA -0.194 4.125 4.320 -0.002 0.000 0.212 41 K C 1.780 178.164 176.600 -0.359 0.000 1.050 41 K CA 1.784 57.828 56.287 -0.405 0.000 0.927 41 K CB -0.536 31.635 32.500 -0.548 0.000 0.714 41 K HN 0.130 nan 8.250 nan 0.000 0.447 42 F N 1.065 120.869 119.950 -0.243 0.000 2.126 42 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 42 F C 2.355 177.806 175.800 -0.581 0.000 1.096 42 F CA 1.653 59.501 58.000 -0.254 0.000 1.255 42 F CB -0.948 38.004 39.000 -0.079 0.000 0.997 42 F HN 0.331 nan 8.300 nan 0.000 0.479 43 E N 0.447 120.244 120.200 -0.671 0.000 2.110 43 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 43 E C 2.209 178.109 176.600 -1.168 0.000 0.988 43 E CA 1.354 56.790 56.400 -1.607 0.000 0.804 43 E CB -0.224 28.798 29.700 -1.130 0.000 0.745 43 E HN 0.573 nan 8.360 nan 0.000 0.458 44 E N -0.108 119.737 120.200 -0.592 0.000 2.051 44 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 44 E C 1.963 178.390 176.600 -0.289 0.000 0.991 44 E CA 0.963 57.148 56.400 -0.358 0.000 0.799 44 E CB 0.005 29.568 29.700 -0.228 0.000 0.748 44 E HN 0.248 nan 8.360 nan 0.000 0.449 45 L N 0.943 122.015 121.223 -0.251 0.000 2.056 45 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 45 L C 2.484 179.354 176.870 0.000 0.000 1.078 45 L CA 1.709 56.497 54.840 -0.087 0.000 0.749 45 L CB -1.488 40.580 42.059 0.016 0.000 0.901 45 L HN 0.445 nan 8.230 nan 0.000 0.433 46 Y N -2.548 117.692 120.300 -0.100 0.000 2.439 46 Y HA 0.010 4.559 4.550 -0.002 0.000 0.292 46 Y C 2.206 178.105 175.900 -0.003 0.000 1.130 46 Y CA 0.815 58.862 58.100 -0.090 0.000 1.254 46 Y CB -1.978 36.247 38.460 -0.392 0.000 1.000 46 Y HN -0.021 nan 8.280 nan 0.000 0.554 47 T N 0.674 115.216 114.554 -0.020 0.000 2.770 47 T HA -0.136 4.213 4.350 -0.002 0.000 0.263 47 T C 1.560 176.243 174.700 -0.030 0.000 1.039 47 T CA 1.711 63.831 62.100 0.034 0.000 1.142 47 T CB -0.164 68.620 68.868 -0.140 0.000 0.868 47 T HN 0.491 nan 8.240 nan 0.000 0.435 48 E N 1.228 121.363 120.200 -0.109 0.000 2.051 48 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 48 E C 2.614 178.966 176.600 -0.414 0.000 0.991 48 E CA 1.483 57.728 56.400 -0.258 0.000 0.799 48 E CB -0.171 29.442 29.700 -0.144 0.000 0.748 48 E HN 0.560 nan 8.360 nan 0.000 0.449 49 S N 1.247 116.891 115.700 -0.094 0.000 2.365 49 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 49 S C 2.300 176.858 174.600 -0.070 0.000 1.039 49 S CA 1.287 59.481 58.200 -0.010 0.000 1.033 49 S CB -0.406 63.068 63.200 0.456 0.000 0.887 49 S HN 0.289 nan 8.310 nan 0.000 0.447 50 A N 1.503 124.380 122.820 0.095 0.000 1.940 50 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 50 A C 2.443 179.937 177.584 -0.149 0.000 1.176 50 A CA 2.250 54.285 52.037 -0.004 0.000 0.631 50 A CB -1.776 17.303 19.000 0.132 0.000 0.814 50 A HN 0.634 nan 8.150 nan 0.000 0.446 51 T N -0.640 113.763 114.554 -0.252 0.000 2.674 51 T HA -0.150 4.199 4.350 -0.002 0.000 0.265 51 T C 1.825 176.318 174.700 -0.345 0.000 1.039 51 T CA 1.584 63.494 62.100 -0.315 0.000 1.150 51 T CB -0.513 68.100 68.868 -0.426 0.000 0.864 51 T HN 0.641 nan 8.240 nan 0.000 0.427 52 H N 1.001 119.832 119.070 -0.398 0.000 2.319 52 H HA 0.004 4.560 4.556 0.000 0.000 0.299 52 H C 2.420 177.567 175.328 -0.302 0.000 1.092 52 H CA 1.150 56.889 56.048 -0.515 0.000 1.302 52 H CB -0.773 28.228 29.762 -1.268 0.000 1.373 52 H HN 0.350 nan 8.280 nan 0.000 0.497 53 I N 0.557 121.051 120.570 -0.127 0.000 2.194 53 I HA -0.296 3.873 4.170 -0.002 0.000 0.246 53 I C 2.281 178.374 176.117 -0.040 0.000 1.093 53 I CA 1.870 63.142 61.300 -0.045 0.000 1.355 53 I CB -0.230 37.713 38.000 -0.096 0.000 1.046 53 I HN 0.161 nan 8.210 nan 0.000 0.413 54 D N 0.302 120.660 120.400 -0.070 0.000 2.183 54 D HA -0.123 4.516 4.640 -0.002 0.000 0.205 54 D C 2.089 178.371 176.300 -0.030 0.000 0.962 54 D CA 0.955 54.926 54.000 -0.047 0.000 0.849 54 D CB 0.151 40.914 40.800 -0.061 0.000 0.978 54 D HN 0.311 nan 8.370 nan 0.000 0.488 55 E N 0.105 120.281 120.200 -0.041 0.000 2.031 55 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 55 E C 2.347 178.951 176.600 0.007 0.000 0.994 55 E CA 0.816 57.205 56.400 -0.019 0.000 0.800 55 E CB -0.081 29.606 29.700 -0.022 0.000 0.752 55 E HN 0.374 nan 8.360 nan 0.000 0.447 56 I N 1.605 122.188 120.570 0.022 0.000 2.127 56 I HA -0.320 3.849 4.170 -0.002 0.000 0.241 56 I C 2.702 178.847 176.117 0.047 0.000 1.075 56 I CA 1.149 62.479 61.300 0.049 0.000 1.334 56 I CB -0.541 37.512 38.000 0.088 0.000 1.040 56 I HN 0.093 nan 8.210 nan 0.000 0.405 57 A N 0.717 123.563 122.820 0.044 0.000 1.873 57 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 57 A C 2.187 179.789 177.584 0.030 0.000 1.193 57 A CA 2.066 54.130 52.037 0.045 0.000 0.629 57 A CB -0.799 18.227 19.000 0.042 0.000 0.826 57 A HN 0.516 nan 8.150 nan 0.000 0.447 58 E N -1.209 119.002 120.200 0.017 0.000 2.338 58 E HA -0.186 4.163 4.350 -0.002 0.000 0.197 58 E C 2.131 178.739 176.600 0.014 0.000 1.007 58 E CA 0.925 57.332 56.400 0.011 0.000 0.849 58 E CB -0.088 29.613 29.700 0.002 0.000 0.774 58 E HN 0.472 nan 8.360 nan 0.000 0.506 59 R N 2.072 122.584 120.500 0.020 0.000 2.055 59 R HA -0.070 4.269 4.340 -0.002 0.000 0.226 59 R C 2.321 178.635 176.300 0.023 0.000 1.135 59 R CA 1.210 57.322 56.100 0.021 0.000 0.959 59 R CB -0.787 29.530 30.300 0.027 0.000 0.854 59 R HN 0.328 nan 8.270 nan 0.000 0.431 60 I N -0.893 119.695 120.570 0.030 0.000 2.361 60 I HA -0.134 4.035 4.170 -0.002 0.000 0.251 60 I C 1.547 177.677 176.117 0.023 0.000 1.133 60 I CA 1.324 62.642 61.300 0.029 0.000 1.413 60 I CB -0.269 37.753 38.000 0.037 0.000 1.073 60 I HN 0.146 nan 8.210 nan 0.000 0.424 61 L N 1.926 123.162 121.223 0.021 0.000 2.141 61 L HA 0.009 4.348 4.340 -0.002 0.000 0.209 61 L C 2.602 179.479 176.870 0.012 0.000 1.094 61 L CA 1.955 56.805 54.840 0.016 0.000 0.763 61 L CB -0.868 41.200 42.059 0.015 0.000 0.908 61 L HN 0.393 nan 8.230 nan 0.000 0.437 62 A N -0.643 122.184 122.820 0.012 0.000 2.123 62 A HA 0.066 4.385 4.320 -0.002 0.000 0.214 62 A C 1.745 179.335 177.584 0.010 0.000 1.152 62 A CA 0.965 53.008 52.037 0.009 0.000 0.728 62 A CB -0.673 18.332 19.000 0.009 0.000 0.814 62 A HN 0.531 nan 8.150 nan 0.000 0.464 63 I N -5.055 115.523 120.570 0.012 0.000 3.856 63 I HA 0.543 4.711 4.170 -0.002 0.000 0.333 63 I C 0.938 177.062 176.117 0.011 0.000 1.525 63 I CA 0.281 61.588 61.300 0.012 0.000 1.173 63 I CB -0.210 37.799 38.000 0.014 0.000 1.175 63 I HN 0.221 nan 8.210 nan 0.000 0.424 64 G N 0.992 109.798 108.800 0.010 0.000 2.168 64 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.263 64 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.263 64 G C 0.531 175.437 174.900 0.010 0.000 0.977 64 G CA -0.012 45.093 45.100 0.009 0.000 0.659 64 G HN 0.864 nan 8.290 nan 0.000 0.533 65 G N -0.964 107.845 108.800 0.014 0.000 2.547 65 G HA2 0.611 4.570 3.960 -0.002 0.000 0.291 65 G HA3 0.611 4.570 3.960 -0.002 0.000 0.291 65 G C -0.469 174.441 174.900 0.016 0.000 1.211 65 G CA -0.568 44.541 45.100 0.016 0.000 0.950 65 G HN 0.282 nan 8.290 nan 0.000 0.504 66 K N 1.731 122.141 120.400 0.016 0.000 2.507 66 K HA 0.381 4.700 4.320 -0.002 0.000 0.253 66 K C -2.352 174.261 176.600 0.022 0.000 0.969 66 K CA -1.719 54.577 56.287 0.014 0.000 0.908 66 K CB 2.018 34.523 32.500 0.007 0.000 1.127 66 K HN 0.260 nan 8.250 nan 0.000 0.437 67 P HA -0.007 nan 4.420 nan 0.000 0.267 67 P C -0.030 177.298 177.300 0.046 0.000 1.205 67 P CA -0.507 62.625 63.100 0.052 0.000 0.765 67 P CB 0.674 32.410 31.700 0.060 0.000 0.828 68 V N 0.411 120.364 119.914 0.067 0.000 2.673 68 V HA 0.393 4.512 4.120 -0.002 0.000 0.303 68 V C 0.835 176.909 176.094 -0.033 0.000 1.046 68 V CA 0.112 62.412 62.300 -0.000 0.000 1.126 68 V CB -0.191 31.653 31.823 0.035 0.000 0.934 68 V HN 0.722 nan 8.190 nan 0.000 0.487 69 A N 3.398 126.104 122.820 -0.190 0.000 3.045 69 A HA 0.671 4.990 4.320 -0.002 0.000 0.244 69 A C 0.313 177.724 177.584 -0.290 0.000 0.917 69 A CA 0.253 52.190 52.037 -0.168 0.000 1.075 69 A CB 0.072 19.054 19.000 -0.031 0.000 1.202 69 A HN 1.518 nan 8.150 nan 0.000 0.486 70 T N -3.519 110.661 114.554 -0.625 0.000 2.956 70 T HA 0.500 4.849 4.350 -0.002 0.000 0.312 70 T C 0.913 175.247 174.700 -0.610 0.000 1.151 70 T CA -0.580 61.271 62.100 -0.416 0.000 1.024 70 T CB 1.106 69.826 68.868 -0.246 0.000 1.140 70 T HN 0.077 nan 8.240 nan 0.000 0.473 71 M N 1.278 120.769 119.600 -0.181 0.000 2.213 71 M HA -0.030 4.449 4.480 -0.002 0.000 0.263 71 M C 2.472 178.763 176.300 -0.014 0.000 1.062 71 M CA 1.492 56.831 55.300 0.065 0.000 1.105 71 M CB -0.378 32.297 32.600 0.125 0.000 1.385 71 M HN 0.811 nan 8.290 nan 0.000 0.417 72 K N 1.230 121.582 120.400 -0.079 0.000 2.001 72 K HA -0.230 4.089 4.320 -0.002 0.000 0.214 72 K C 1.615 178.175 176.600 -0.066 0.000 1.050 72 K CA 2.037 58.292 56.287 -0.054 0.000 0.934 72 K CB -0.114 32.349 32.500 -0.061 0.000 0.718 72 K HN 0.413 nan 8.250 nan 0.000 0.443 73 E N -0.389 119.716 120.200 -0.158 0.000 2.051 73 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 73 E C 2.107 178.689 176.600 -0.030 0.000 0.991 73 E CA 1.664 57.987 56.400 -0.128 0.000 0.799 73 E CB -0.329 29.246 29.700 -0.207 0.000 0.748 73 E HN 0.457 nan 8.360 nan 0.000 0.449 74 Y N 0.486 120.788 120.300 0.003 0.000 2.069 74 Y HA -0.294 4.255 4.550 -0.002 0.000 0.278 74 Y C 2.418 178.317 175.900 -0.001 0.000 1.175 74 Y CA 0.235 58.337 58.100 0.003 0.000 1.134 74 Y CB -0.163 38.300 38.460 0.006 0.000 0.965 74 Y HN 0.083 nan 8.280 nan 0.000 0.498 75 L N 0.521 121.842 121.223 0.164 0.000 2.042 75 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 75 L C 2.289 179.192 176.870 0.055 0.000 1.076 75 L CA 1.948 56.841 54.840 0.089 0.000 0.749 75 L CB -1.117 40.981 42.059 0.065 0.000 0.893 75 L HN 0.431 nan 8.230 nan 0.000 0.432 76 E N -1.252 118.973 120.200 0.042 0.000 2.511 76 E HA -0.115 4.234 4.350 -0.002 0.000 0.196 76 E C 1.964 178.582 176.600 0.029 0.000 1.066 76 E CA 0.828 57.243 56.400 0.026 0.000 0.871 76 E CB -0.142 29.565 29.700 0.011 0.000 0.863 76 E HN 0.644 nan 8.360 nan 0.000 0.520 77 I N -0.630 119.970 120.570 0.049 0.000 4.338 77 I HA 0.119 4.288 4.170 -0.002 0.000 0.315 77 I C 0.705 176.845 176.117 0.037 0.000 1.262 77 I CA -0.209 61.118 61.300 0.045 0.000 1.298 77 I CB 0.952 38.987 38.000 0.059 0.000 1.257 77 I HN -0.026 nan 8.210 nan 0.000 0.444 78 S N 0.990 116.719 115.700 0.047 0.000 2.568 78 S HA 0.047 4.516 4.470 -0.002 0.000 0.282 78 S C 1.143 175.734 174.600 -0.015 0.000 1.338 78 S CA 0.444 58.647 58.200 0.005 0.000 1.045 78 S CB 0.717 63.915 63.200 -0.003 0.000 0.873 78 S HN 0.538 nan 8.310 nan 0.000 0.516 79 S N 3.943 119.618 115.700 -0.042 0.000 2.539 79 S HA 0.326 4.795 4.470 -0.002 0.000 0.221 79 S C 0.361 174.926 174.600 -0.058 0.000 0.987 79 S CA -0.573 57.602 58.200 -0.042 0.000 0.929 79 S CB -0.103 63.072 63.200 -0.042 0.000 0.832 79 S HN 0.609 nan 8.310 nan 0.000 0.492 80 I N 2.813 123.337 120.570 -0.077 0.000 2.441 80 I HA 0.284 4.453 4.170 -0.002 0.000 0.287 80 I C 1.643 177.718 176.117 -0.070 0.000 1.049 80 I CA -0.044 61.200 61.300 -0.094 0.000 1.381 80 I CB 1.120 39.040 38.000 -0.134 0.000 1.409 80 I HN 0.220 nan 8.210 nan 0.000 0.523 81 Q N 5.335 125.097 119.800 -0.065 0.000 1.895 81 Q HA -0.177 4.162 4.340 -0.002 0.000 0.217 81 Q C 0.599 176.567 176.000 -0.052 0.000 1.003 81 Q CA 2.109 57.884 55.803 -0.047 0.000 0.871 81 Q CB 0.058 28.774 28.738 -0.037 0.000 0.941 81 Q HN 0.739 nan 8.270 nan 0.000 0.421 82 E N -4.782 115.369 120.200 -0.082 0.000 6.635 82 E HA -0.008 4.341 4.350 -0.002 0.000 0.549 82 E C -0.029 176.519 176.600 -0.087 0.000 1.442 82 E CA 0.468 56.809 56.400 -0.099 0.000 2.964 82 E CB -1.496 28.171 29.700 -0.055 0.000 0.858 82 E HN 0.740 nan 8.360 nan 0.000 0.268 83 A N 0.506 123.263 122.820 -0.104 0.000 5.476 83 A HA 0.109 4.427 4.320 -0.002 0.000 0.327 83 A C 1.024 178.486 177.584 -0.203 0.000 1.778 83 A CA 3.322 55.270 52.037 -0.148 0.000 0.721 83 A CB -2.324 16.682 19.000 0.010 0.000 1.388 83 A HN 2.620 nan 8.150 nan 0.000 0.397 84 A N -4.148 118.608 122.820 -0.107 0.000 2.089 84 A HA 0.020 4.339 4.320 -0.002 0.000 0.260 84 A C 0.226 177.706 177.584 -0.174 0.000 1.378 84 A CA 1.562 53.563 52.037 -0.059 0.000 0.714 84 A CB -2.087 16.907 19.000 -0.010 0.000 1.180 84 A HN 2.059 nan 8.150 nan 0.000 0.304 85 Y N 0.915 121.185 120.300 -0.051 0.000 2.113 85 Y HA 0.149 4.698 4.550 -0.002 0.000 0.269 85 Y C 2.438 178.240 175.900 -0.163 0.000 1.098 85 Y CA 2.177 60.190 58.100 -0.145 0.000 1.083 85 Y CB -0.415 37.930 38.460 -0.191 0.000 0.997 85 Y HN 0.919 nan 8.280 nan 0.000 0.476 86 G N 1.248 110.072 108.800 0.041 0.000 3.311 86 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.207 86 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.207 86 G C -0.195 174.680 174.900 -0.042 0.000 1.195 86 G CA 0.056 45.150 45.100 -0.011 0.000 1.429 86 G HN 0.359 nan 8.290 nan 0.000 0.523 87 E N 0.346 120.490 120.200 -0.092 0.000 2.383 87 E HA 0.231 4.579 4.350 -0.002 0.000 0.264 87 E C 0.420 176.939 176.600 -0.135 0.000 1.050 87 E CA -0.090 56.224 56.400 -0.143 0.000 0.896 87 E CB 0.702 30.245 29.700 -0.263 0.000 0.982 87 E HN 0.119 nan 8.360 nan 0.000 0.424 88 T N 1.327 115.814 114.554 -0.111 0.000 2.828 88 T HA 0.165 4.514 4.350 -0.002 0.000 0.290 88 T C 1.275 175.934 174.700 -0.069 0.000 1.019 88 T CA -0.098 61.965 62.100 -0.060 0.000 1.031 88 T CB 1.284 70.132 68.868 -0.033 0.000 1.001 88 T HN 0.629 nan 8.240 nan 0.000 0.531 89 A N 1.426 124.253 122.820 0.012 0.000 1.877 89 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 89 A C 2.207 179.848 177.584 0.095 0.000 1.186 89 A CA 1.223 53.307 52.037 0.079 0.000 0.620 89 A CB -0.494 18.581 19.000 0.125 0.000 0.822 89 A HN 0.848 nan 8.150 nan 0.000 0.443 90 E N -0.019 120.227 120.200 0.078 0.000 2.106 90 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 90 E C 2.107 178.728 176.600 0.035 0.000 0.984 90 E CA 1.165 57.618 56.400 0.088 0.000 0.806 90 E CB -1.232 28.486 29.700 0.030 0.000 0.750 90 E HN 0.527 nan 8.360 nan 0.000 0.458 91 G N 1.639 110.422 108.800 -0.029 0.000 2.446 91 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 91 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 91 G C 1.751 176.568 174.900 -0.137 0.000 1.168 91 G CA 1.462 46.517 45.100 -0.075 0.000 0.771 91 G HN 0.155 nan 8.290 nan 0.000 0.551 92 M N -0.098 119.329 119.600 -0.289 0.000 2.086 92 M HA -0.061 4.418 4.480 -0.002 0.000 0.261 92 M C 2.693 179.004 176.300 0.018 0.000 1.067 92 M CA 1.018 55.976 55.300 -0.569 0.000 1.116 92 M CB -0.408 31.617 32.600 -0.958 0.000 1.348 92 M HN 0.106 nan 8.290 nan 0.000 0.407 93 V N 0.317 120.324 119.914 0.154 0.000 2.295 93 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 93 V C 2.227 178.387 176.094 0.109 0.000 1.049 93 V CA 2.273 64.689 62.300 0.193 0.000 1.024 93 V CB -0.854 31.099 31.823 0.216 0.000 0.648 93 V HN 0.524 nan 8.190 nan 0.000 0.447 94 E N 0.232 120.481 120.200 0.081 0.000 2.077 94 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 94 E C 2.221 178.841 176.600 0.033 0.000 0.989 94 E CA 1.407 57.837 56.400 0.051 0.000 0.800 94 E CB -0.276 29.444 29.700 0.033 0.000 0.746 94 E HN 0.563 nan 8.360 nan 0.000 0.452 95 A N 1.805 124.652 122.820 0.046 0.000 1.851 95 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 95 A C 2.260 179.854 177.584 0.016 0.000 1.195 95 A CA 1.849 53.927 52.037 0.069 0.000 0.622 95 A CB -0.838 18.272 19.000 0.183 0.000 0.831 95 A HN 0.570 nan 8.150 nan 0.000 0.444 96 I N -1.717 118.855 120.570 0.004 0.000 2.676 96 I HA -0.102 4.067 4.170 -0.002 0.000 0.259 96 I C 2.059 177.930 176.117 -0.410 0.000 1.194 96 I CA 1.988 63.131 61.300 -0.262 0.000 1.473 96 I CB -1.255 36.529 38.000 -0.361 0.000 1.096 96 I HN 0.477 nan 8.210 nan 0.000 0.443 97 M N 1.464 120.946 119.600 -0.198 0.000 2.117 97 M HA -0.239 4.240 4.480 -0.002 0.000 0.262 97 M C 2.223 178.507 176.300 -0.027 0.000 1.065 97 M CA 1.920 57.161 55.300 -0.099 0.000 1.114 97 M CB -0.079 32.527 32.600 0.010 0.000 1.361 97 M HN 0.141 nan 8.290 nan 0.000 0.408 98 K N 0.315 120.700 120.400 -0.026 0.000 2.057 98 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 98 K C 1.568 178.157 176.600 -0.017 0.000 1.049 98 K CA 1.762 58.045 56.287 -0.005 0.000 0.931 98 K CB -0.174 32.322 32.500 -0.005 0.000 0.714 98 K HN 0.372 nan 8.250 nan 0.000 0.440 99 D N -0.047 120.315 120.400 -0.064 0.000 2.123 99 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 99 D C 1.803 178.117 176.300 0.023 0.000 0.992 99 D CA 1.312 55.269 54.000 -0.071 0.000 0.833 99 D CB -0.244 40.469 40.800 -0.145 0.000 0.954 99 D HN 0.345 nan 8.370 nan 0.000 0.455 100 Y N 1.117 121.365 120.300 -0.085 0.000 2.145 100 Y HA -0.165 4.384 4.550 -0.002 0.000 0.286 100 Y C 2.568 178.410 175.900 -0.096 0.000 1.145 100 Y CA 0.619 58.667 58.100 -0.086 0.000 1.148 100 Y CB 0.036 38.494 38.460 -0.004 0.000 0.981 100 Y HN 0.038 nan 8.280 nan 0.000 0.507 101 E N 0.174 120.439 120.200 0.107 0.000 2.077 101 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 101 E C 2.043 178.640 176.600 -0.006 0.000 0.989 101 E CA 1.361 57.779 56.400 0.030 0.000 0.800 101 E CB -0.194 29.532 29.700 0.043 0.000 0.746 101 E HN 0.517 nan 8.360 nan 0.000 0.452 102 M N -0.249 119.347 119.600 -0.007 0.000 2.460 102 M HA -0.085 4.394 4.480 -0.002 0.000 0.263 102 M C 2.167 178.439 176.300 -0.046 0.000 1.071 102 M CA 0.966 56.252 55.300 -0.023 0.000 1.096 102 M CB -0.009 32.573 32.600 -0.030 0.000 1.408 102 M HN 0.176 nan 8.290 nan 0.000 0.463 103 M N -0.179 119.380 119.600 -0.069 0.000 2.435 103 M HA -0.032 4.447 4.480 -0.002 0.000 0.265 103 M C 1.844 178.087 176.300 -0.095 0.000 1.104 103 M CA 0.763 55.996 55.300 -0.112 0.000 1.140 103 M CB 0.188 32.670 32.600 -0.196 0.000 1.372 103 M HN 0.269 nan 8.290 nan 0.000 0.456 104 L N -0.323 120.822 121.223 -0.131 0.000 2.012 104 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 104 L C 2.536 179.432 176.870 0.043 0.000 1.073 104 L CA 1.447 56.152 54.840 -0.225 0.000 0.748 104 L CB -1.050 40.781 42.059 -0.380 0.000 0.891 104 L HN 0.292 nan 8.230 nan 0.000 0.431 105 V N -2.396 117.542 119.914 0.039 0.000 2.287 105 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 105 V C 2.076 178.210 176.094 0.067 0.000 1.053 105 V CA 1.821 64.165 62.300 0.074 0.000 1.027 105 V CB -0.778 31.070 31.823 0.041 0.000 0.646 105 V HN 0.451 nan 8.190 nan 0.000 0.447 106 E N 0.140 120.357 120.200 0.029 0.000 2.204 106 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 106 E C 2.194 178.824 176.600 0.050 0.000 0.990 106 E CA 1.665 58.078 56.400 0.022 0.000 0.821 106 E CB -0.210 29.482 29.700 -0.014 0.000 0.750 106 E HN 0.657 nan 8.360 nan 0.000 0.477 107 L N 0.701 121.975 121.223 0.086 0.000 2.044 107 L HA -0.171 4.168 4.340 -0.002 0.000 0.205 107 L C 2.386 179.347 176.870 0.152 0.000 1.075 107 L CA 1.132 56.057 54.840 0.142 0.000 0.747 107 L CB -0.216 41.979 42.059 0.228 0.000 0.903 107 L HN -0.002 nan 8.230 nan 0.000 0.435 108 K N 0.270 120.787 120.400 0.195 0.000 2.044 108 K HA -0.236 4.083 4.320 -0.002 0.000 0.210 108 K C 2.100 178.731 176.600 0.052 0.000 1.049 108 K CA 1.566 57.911 56.287 0.097 0.000 0.927 108 K CB -0.218 32.348 32.500 0.110 0.000 0.713 108 K HN 0.265 nan 8.250 nan 0.000 0.443 109 K N 0.132 120.566 120.400 0.056 0.000 2.032 109 K HA -0.142 4.177 4.320 -0.002 0.000 0.209 109 K C 2.375 178.994 176.600 0.032 0.000 1.048 109 K CA 1.471 57.779 56.287 0.035 0.000 0.927 109 K CB -0.418 32.101 32.500 0.032 0.000 0.712 109 K HN 0.326 nan 8.250 nan 0.000 0.441 110 G N 1.184 110.009 108.800 0.042 0.000 2.442 110 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.219 110 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.219 110 G C 1.460 176.379 174.900 0.032 0.000 1.141 110 G CA 0.803 45.926 45.100 0.039 0.000 0.763 110 G HN 0.167 nan 8.290 nan 0.000 0.554 111 M N -0.237 119.380 119.600 0.028 0.000 2.288 111 M HA 0.065 4.544 4.480 -0.002 0.000 0.266 111 M C 2.434 178.736 176.300 0.003 0.000 1.072 111 M CA 0.665 55.971 55.300 0.011 0.000 1.132 111 M CB -0.117 32.477 32.600 -0.010 0.000 1.386 111 M HN 0.082 nan 8.290 nan 0.000 0.432 112 E N 1.078 121.281 120.200 0.004 0.000 2.012 112 E HA -0.223 4.126 4.350 -0.002 0.000 0.197 112 E C 1.947 178.549 176.600 0.005 0.000 1.007 112 E CA 1.318 57.719 56.400 0.001 0.000 0.816 112 E CB -0.572 29.131 29.700 0.005 0.000 0.762 112 E HN 0.442 nan 8.360 nan 0.000 0.451 113 I N 0.646 121.222 120.570 0.010 0.000 2.264 113 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 113 I C 2.003 178.126 176.117 0.010 0.000 1.111 113 I CA 1.777 63.083 61.300 0.010 0.000 1.382 113 I CB -0.810 37.199 38.000 0.014 0.000 1.060 113 I HN -0.045 nan 8.210 nan 0.000 0.418 114 A N 0.786 123.613 122.820 0.012 0.000 1.877 114 A HA -0.252 4.067 4.320 -0.002 0.000 0.216 114 A C 2.228 179.816 177.584 0.007 0.000 1.186 114 A CA 1.775 53.819 52.037 0.012 0.000 0.620 114 A CB -0.736 18.273 19.000 0.015 0.000 0.822 114 A HN 0.655 nan 8.150 nan 0.000 0.443 115 Q N -0.383 119.419 119.800 0.003 0.000 2.084 115 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 115 Q C 1.876 177.877 176.000 0.000 0.000 0.978 115 Q CA 1.629 57.431 55.803 -0.001 0.000 0.844 115 Q CB -0.273 28.461 28.738 -0.006 0.000 0.898 115 Q HN 0.800 nan 8.270 nan 0.000 0.426 116 N N -0.209 118.492 118.700 0.002 0.000 2.244 116 N HA -0.071 4.668 4.740 -0.002 0.000 0.183 116 N C 0.874 176.386 175.510 0.003 0.000 1.016 116 N CA 0.743 53.795 53.050 0.002 0.000 0.866 116 N CB 0.120 38.609 38.487 0.003 0.000 0.980 116 N HN -0.015 nan 8.380 nan 0.000 0.430 117 S N 0.615 116.318 115.700 0.005 0.000 2.660 117 S HA 0.004 4.473 4.470 -0.002 0.000 0.227 117 S C -0.225 174.378 174.600 0.005 0.000 0.948 117 S CA -0.162 58.041 58.200 0.006 0.000 0.948 117 S CB -0.136 63.069 63.200 0.008 0.000 0.779 117 S HN 0.318 nan 8.310 nan 0.000 0.487 118 D N 1.991 122.393 120.400 0.003 0.000 2.737 118 D HA -0.192 4.447 4.640 -0.002 0.000 0.238 118 D C -0.927 175.375 176.300 0.004 0.000 1.157 118 D CA 0.585 54.587 54.000 0.002 0.000 0.694 118 D CB -0.813 39.988 40.800 0.002 0.000 1.021 118 D HN 0.274 nan 8.370 nan 0.000 0.420 119 D N 0.475 120.877 120.400 0.004 0.000 2.846 119 D HA 0.105 4.744 4.640 -0.002 0.000 0.279 119 D C 0.946 177.250 176.300 0.006 0.000 1.222 119 D CA -0.098 53.906 54.000 0.006 0.000 0.769 119 D CB 0.208 41.013 40.800 0.009 0.000 1.299 119 D HN 0.547 nan 8.370 nan 0.000 0.537 120 E N 0.257 120.459 120.200 0.003 0.000 2.418 120 E HA -0.122 4.227 4.350 -0.002 0.000 0.197 120 E C 1.319 177.921 176.600 0.003 0.000 1.026 120 E CA 0.382 56.782 56.400 0.001 0.000 0.862 120 E CB 0.083 29.781 29.700 -0.003 0.000 0.799 120 E HN 0.270 nan 8.360 nan 0.000 0.518 121 M N 1.363 120.966 119.600 0.005 0.000 2.066 121 M HA -0.120 4.359 4.480 -0.002 0.000 0.259 121 M C 2.321 178.629 176.300 0.012 0.000 1.074 121 M CA 2.048 57.352 55.300 0.007 0.000 1.114 121 M CB -0.797 31.807 32.600 0.008 0.000 1.306 121 M HN 0.021 nan 8.290 nan 0.000 0.411 122 T N -0.485 114.078 114.554 0.015 0.000 2.759 122 T HA -0.169 4.180 4.350 -0.002 0.000 0.269 122 T C 2.069 176.784 174.700 0.024 0.000 1.042 122 T CA 1.731 63.844 62.100 0.022 0.000 1.140 122 T CB -0.492 68.391 68.868 0.024 0.000 0.864 122 T HN 0.459 nan 8.240 nan 0.000 0.455 123 S N 0.933 116.643 115.700 0.016 0.000 2.359 123 S HA -0.201 4.268 4.470 -0.002 0.000 0.224 123 S C 1.898 176.506 174.600 0.013 0.000 1.035 123 S CA 2.025 60.233 58.200 0.013 0.000 1.018 123 S CB -0.586 62.614 63.200 0.001 0.000 0.876 123 S HN 0.588 nan 8.310 nan 0.000 0.448 124 D N 0.145 120.551 120.400 0.010 0.000 2.123 124 D HA -0.121 4.518 4.640 -0.002 0.000 0.196 124 D C 1.975 178.288 176.300 0.022 0.000 0.992 124 D CA 1.267 55.273 54.000 0.010 0.000 0.833 124 D CB -0.338 40.465 40.800 0.006 0.000 0.954 124 D HN 0.363 nan 8.370 nan 0.000 0.455 125 L N -0.029 121.210 121.223 0.026 0.000 1.989 125 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 125 L C 1.915 178.815 176.870 0.050 0.000 1.071 125 L CA 1.607 56.469 54.840 0.035 0.000 0.749 125 L CB -0.866 41.214 42.059 0.035 0.000 0.890 125 L HN 0.128 nan 8.230 nan 0.000 0.431 126 L N -0.818 120.438 121.223 0.055 0.000 2.083 126 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 126 L C 2.392 179.323 176.870 0.101 0.000 1.083 126 L CA 1.643 56.530 54.840 0.079 0.000 0.752 126 L CB -1.419 40.686 42.059 0.076 0.000 0.899 126 L HN 0.445 nan 8.230 nan 0.000 0.433 127 L N -0.179 121.084 121.223 0.065 0.000 2.042 127 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 127 L C 2.293 179.224 176.870 0.102 0.000 1.076 127 L CA 2.240 57.114 54.840 0.057 0.000 0.749 127 L CB -1.587 40.471 42.059 -0.001 0.000 0.893 127 L HN 0.217 nan 8.230 nan 0.000 0.432 128 G N 0.207 109.052 108.800 0.075 0.000 2.459 128 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 128 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 128 G C 1.644 176.598 174.900 0.091 0.000 1.183 128 G CA 1.270 46.414 45.100 0.073 0.000 0.776 128 G HN 0.534 nan 8.290 nan 0.000 0.552 129 I N -0.800 119.816 120.570 0.076 0.000 2.264 129 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 129 I C 2.468 178.622 176.117 0.061 0.000 1.111 129 I CA 1.311 62.620 61.300 0.016 0.000 1.382 129 I CB -0.432 37.534 38.000 -0.056 0.000 1.060 129 I HN 0.215 nan 8.210 nan 0.000 0.418 130 Y N 2.000 122.304 120.300 0.007 0.000 2.097 130 Y HA -0.327 4.222 4.550 -0.002 0.000 0.282 130 Y C 2.875 178.786 175.900 0.017 0.000 1.152 130 Y CA 2.501 60.610 58.100 0.014 0.000 1.136 130 Y CB -0.384 38.085 38.460 0.015 0.000 0.975 130 Y HN 0.062 nan 8.280 nan 0.000 0.498 131 T N 0.075 114.802 114.554 0.287 0.000 2.684 131 T HA -0.273 4.076 4.350 -0.002 0.000 0.267 131 T C 1.709 176.457 174.700 0.080 0.000 1.036 131 T CA 1.690 63.900 62.100 0.183 0.000 1.148 131 T CB -0.395 68.542 68.868 0.114 0.000 0.863 131 T HN 0.497 nan 8.240 nan 0.000 0.436 132 E N 0.729 120.958 120.200 0.047 0.000 2.023 132 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 132 E C 2.227 178.810 176.600 -0.028 0.000 1.003 132 E CA 1.153 57.549 56.400 -0.007 0.000 0.809 132 E CB -0.232 29.499 29.700 0.052 0.000 0.755 132 E HN 0.432 nan 8.360 nan 0.000 0.449 133 L N 0.630 121.835 121.223 -0.031 0.000 2.046 133 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 133 L C 2.577 179.462 176.870 0.025 0.000 1.077 133 L CA 1.323 56.113 54.840 -0.083 0.000 0.747 133 L CB -0.681 41.228 42.059 -0.250 0.000 0.896 133 L HN 0.230 nan 8.230 nan 0.000 0.432 134 E N 0.393 120.583 120.200 -0.015 0.000 2.130 134 E HA -0.284 4.065 4.350 -0.002 0.000 0.196 134 E C 2.184 178.890 176.600 0.176 0.000 0.998 134 E CA 1.388 57.826 56.400 0.063 0.000 0.806 134 E CB -0.037 29.717 29.700 0.091 0.000 0.738 134 E HN 0.389 nan 8.360 nan 0.000 0.459 135 K N 0.052 120.541 120.400 0.149 0.000 2.025 135 K HA -0.166 4.152 4.320 -0.002 0.000 0.207 135 K C 2.188 178.922 176.600 0.223 0.000 1.049 135 K CA 1.123 57.563 56.287 0.255 0.000 0.933 135 K CB -0.020 32.537 32.500 0.096 0.000 0.714 135 K HN 0.159 nan 8.250 nan 0.000 0.438 136 H N 0.206 119.367 119.070 0.152 0.000 2.289 136 H HA -0.138 4.417 4.556 -0.003 0.000 0.296 136 H C 2.061 177.479 175.328 0.149 0.000 1.091 136 H CA 1.660 57.785 56.048 0.129 0.000 1.274 136 H CB -0.536 29.366 29.762 0.233 0.000 1.364 136 H HN 0.379 nan 8.280 nan 0.000 0.490 137 A N 1.192 124.226 122.820 0.357 0.000 1.927 137 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 137 A C 2.435 180.162 177.584 0.239 0.000 1.185 137 A CA 2.015 54.215 52.037 0.273 0.000 0.639 137 A CB -1.289 17.849 19.000 0.230 0.000 0.820 137 A HN 0.663 nan 8.150 nan 0.000 0.451 138 W N 0.487 121.856 121.300 0.114 0.000 2.354 138 W HA -0.193 4.465 4.660 -0.003 0.000 0.315 138 W C 2.089 178.668 176.519 0.100 0.000 1.206 138 W CA 1.998 59.396 57.345 0.088 0.000 1.290 138 W CB -0.697 28.800 29.460 0.062 0.000 1.152 138 W HN 0.304 nan 8.180 nan 0.000 0.489 139 M N 0.017 119.220 119.600 -0.662 0.000 2.117 139 M HA -0.192 4.287 4.480 -0.002 0.000 0.262 139 M C 2.086 178.230 176.300 -0.260 0.000 1.065 139 M CA 1.349 56.170 55.300 -0.797 0.000 1.114 139 M CB -1.052 31.142 32.600 -0.676 0.000 1.361 139 M HN 0.036 nan 8.290 nan 0.000 0.408 140 L N 0.379 121.551 121.223 -0.085 0.000 2.012 140 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 140 L C 2.588 179.521 176.870 0.105 0.000 1.073 140 L CA 1.882 56.732 54.840 0.017 0.000 0.748 140 L CB -1.135 40.954 42.059 0.050 0.000 0.891 140 L HN 0.289 nan 8.230 nan 0.000 0.431 141 R N -0.571 119.985 120.500 0.093 0.000 2.083 141 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 141 R C 2.143 178.510 176.300 0.113 0.000 1.137 141 R CA 1.659 57.830 56.100 0.118 0.000 0.951 141 R CB -0.304 30.087 30.300 0.151 0.000 0.851 141 R HN 0.345 nan 8.270 nan 0.000 0.434 142 A N 0.107 122.982 122.820 0.091 0.000 2.024 142 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 142 A C 1.949 179.586 177.584 0.088 0.000 1.164 142 A CA 1.206 53.299 52.037 0.094 0.000 0.643 142 A CB -0.759 18.278 19.000 0.062 0.000 0.806 142 A HN 0.567 nan 8.150 nan 0.000 0.451 143 F N 0.085 119.995 119.950 -0.066 0.000 2.186 143 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 143 F C 1.634 177.418 175.800 -0.027 0.000 1.090 143 F CA 1.136 59.101 58.000 -0.059 0.000 1.307 143 F CB -0.081 38.870 39.000 -0.081 0.000 1.019 143 F HN 0.116 nan 8.300 nan 0.000 0.489 144 L N 0.207 121.433 121.223 0.004 0.000 2.042 144 L HA -0.005 4.334 4.340 -0.002 0.000 0.204 144 L C 1.101 177.933 176.870 -0.063 0.000 1.130 144 L CA 0.925 55.722 54.840 -0.072 0.000 0.779 144 L CB -1.836 40.243 42.059 0.034 0.000 0.918 144 L HN 0.031 nan 8.230 nan 0.000 0.450 145 N N 0.000 118.701 118.700 0.001 0.000 1.763 145 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 145 N CA 0.000 53.055 53.050 0.009 0.000 0.885 145 N CB 0.000 38.514 38.487 0.045 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667