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 1t1j_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMRKIFLACP YSHADAEVVE QRFRACNEVA ATIVRAGHVV FSQVSMSHPI DATA SEQUENCE NLCLAELDRA AIGRLWAPVD AFYMDHLEEL IVLDLPGWRD SAGIRREMEF DATA SEQUENCE FEAGGQRVSL WSEVEHEFR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.423 175.328 0.159 0.000 0.993 0 H CA 0.000 56.097 56.048 0.082 0.000 1.023 0 H CB 0.000 29.797 29.762 0.059 0.000 1.292 1 M N 2.401 122.109 119.600 0.180 0.000 2.143 1 M HA 0.352 4.834 4.480 0.003 0.000 0.348 1 M C -0.382 176.089 176.300 0.284 0.000 1.375 1 M CA -0.148 55.292 55.300 0.234 0.000 1.124 1 M CB 0.531 33.206 32.600 0.125 0.000 1.669 1 M HN 0.344 nan 8.290 nan 0.000 0.469 2 R N 3.983 124.723 120.500 0.401 0.000 2.560 2 R HA 0.393 4.735 4.340 0.003 0.000 0.270 2 R C -0.717 175.692 176.300 0.182 0.000 1.074 2 R CA -0.385 55.801 56.100 0.144 0.000 1.140 2 R CB 0.798 31.021 30.300 -0.129 0.000 1.073 2 R HN 0.577 nan 8.270 nan 0.000 0.527 3 K N 2.070 122.560 120.400 0.150 0.000 2.579 3 K HA 0.346 4.669 4.320 0.003 0.000 0.225 3 K C -0.914 175.790 176.600 0.174 0.000 0.992 3 K CA -0.112 56.277 56.287 0.171 0.000 1.018 3 K CB 0.970 33.575 32.500 0.174 0.000 1.249 3 K HN 0.358 nan 8.250 nan 0.000 0.489 4 I N 2.813 123.471 120.570 0.146 0.000 2.336 4 I HA 0.267 4.439 4.170 0.003 0.000 0.292 4 I C -0.439 175.765 176.117 0.144 0.000 0.991 4 I CA -0.943 60.422 61.300 0.108 0.000 1.227 4 I CB 0.708 38.729 38.000 0.036 0.000 1.366 4 I HN 0.377 nan 8.210 nan 0.000 0.466 5 F N 8.015 127.964 119.950 -0.002 0.000 2.404 5 F HA 0.428 4.956 4.527 0.003 0.000 0.358 5 F C -0.587 175.160 175.800 -0.089 0.000 1.120 5 F CA -0.784 57.258 58.000 0.070 0.000 1.144 5 F CB 0.939 40.002 39.000 0.105 0.000 1.133 5 F HN 0.261 nan 8.300 nan 0.000 0.495 6 L N 7.189 128.384 121.223 -0.046 0.000 2.264 6 L HA 0.713 5.055 4.340 0.003 0.000 0.287 6 L C -0.520 176.322 176.870 -0.047 0.000 1.039 6 L CA -0.181 54.596 54.840 -0.105 0.000 0.829 6 L CB 0.247 42.127 42.059 -0.299 0.000 1.211 6 L HN 0.676 nan 8.230 nan 0.000 0.427 7 A N 4.345 127.233 122.820 0.113 0.000 2.282 7 A HA 0.819 5.141 4.320 0.003 0.000 0.319 7 A C -0.800 176.787 177.584 0.005 0.000 1.121 7 A CA -0.384 51.739 52.037 0.143 0.000 0.836 7 A CB 1.244 20.364 19.000 0.200 0.000 1.146 7 A HN 0.893 nan 8.150 nan 0.000 0.494 8 C N 1.624 120.941 119.300 0.029 0.000 3.181 8 C HA 0.688 5.151 4.460 0.003 0.000 0.362 8 C C -2.921 172.131 174.990 0.103 0.000 1.125 8 C CA -1.294 57.736 59.018 0.019 0.000 1.265 8 C CB 1.727 29.433 27.740 -0.056 0.000 1.632 8 C HN 0.789 nan 8.230 nan 0.000 0.525 9 P HA 0.196 nan 4.420 nan 0.000 0.271 9 P C -1.056 176.363 177.300 0.199 0.000 1.218 9 P CA 0.474 63.683 63.100 0.182 0.000 0.780 9 P CB 1.024 32.842 31.700 0.195 0.000 0.901 10 Y N 1.346 121.677 120.300 0.051 0.000 3.224 10 Y HA 0.140 4.693 4.550 0.006 0.000 0.184 10 Y C 0.834 176.770 175.900 0.059 0.000 0.891 10 Y CA -0.015 58.100 58.100 0.025 0.000 1.736 10 Y CB 0.088 38.547 38.460 -0.001 0.000 1.411 10 Y HN 0.197 nan 8.280 nan 0.000 0.402 11 S N 1.608 117.298 115.700 -0.017 0.000 2.573 11 S HA 0.074 4.546 4.470 0.003 0.000 0.297 11 S C -1.021 173.577 174.600 -0.004 0.000 1.280 11 S CA 0.796 58.945 58.200 -0.086 0.000 1.061 11 S CB -0.276 62.967 63.200 0.073 0.000 0.812 11 S HN 0.581 nan 8.310 nan 0.000 0.500 12 H N -0.537 118.442 119.070 -0.152 0.000 3.094 12 H HA 0.479 5.036 4.556 0.001 0.000 0.346 12 H C 0.388 175.668 175.328 -0.080 0.000 1.238 12 H CA 0.008 55.998 56.048 -0.096 0.000 1.209 12 H CB 0.473 30.172 29.762 -0.105 0.000 1.911 12 H HN 0.492 nan 8.280 nan 0.000 0.540 13 A N 2.115 124.778 122.820 -0.262 0.000 1.902 13 A HA -0.083 4.239 4.320 0.003 0.000 0.217 13 A C 0.847 178.480 177.584 0.081 0.000 1.181 13 A CA 1.776 53.759 52.037 -0.090 0.000 0.623 13 A CB -0.352 18.552 19.000 -0.160 0.000 0.818 13 A HN 0.660 nan 8.150 nan 0.000 0.443 14 D N -0.501 120.109 120.400 0.351 0.000 2.339 14 D HA 0.510 5.152 4.640 0.003 0.000 0.241 14 D C 1.122 177.469 176.300 0.078 0.000 1.183 14 D CA 0.468 54.592 54.000 0.208 0.000 0.859 14 D CB 1.221 42.140 40.800 0.199 0.000 1.067 14 D HN 0.165 nan 8.370 nan 0.000 0.484 15 A N 4.092 126.926 122.820 0.023 0.000 1.986 15 A HA -0.238 4.084 4.320 0.003 0.000 0.220 15 A C 1.872 179.430 177.584 -0.045 0.000 1.171 15 A CA 1.826 53.854 52.037 -0.016 0.000 0.640 15 A CB -0.372 18.629 19.000 0.001 0.000 0.811 15 A HN 0.618 nan 8.150 nan 0.000 0.451 16 E N -0.092 120.083 120.200 -0.042 0.000 2.150 16 E HA -0.085 4.267 4.350 0.003 0.000 0.193 16 E C 1.667 178.203 176.600 -0.107 0.000 0.985 16 E CA 1.437 57.804 56.400 -0.055 0.000 0.814 16 E CB -0.357 29.319 29.700 -0.039 0.000 0.752 16 E HN 0.275 nan 8.360 nan 0.000 0.466 17 V N -0.171 119.636 119.914 -0.179 0.000 2.453 17 V HA -0.188 3.934 4.120 0.003 0.000 0.247 17 V C 2.358 178.309 176.094 -0.239 0.000 1.048 17 V CA 1.387 63.510 62.300 -0.295 0.000 1.049 17 V CB -0.299 31.089 31.823 -0.725 0.000 0.672 17 V HN 0.186 nan 8.190 nan 0.000 0.457 18 V N 0.135 119.911 119.914 -0.229 0.000 2.343 18 V HA -0.271 3.851 4.120 0.003 0.000 0.247 18 V C 2.540 178.475 176.094 -0.265 0.000 1.051 18 V CA 2.317 64.435 62.300 -0.303 0.000 1.036 18 V CB -0.574 31.019 31.823 -0.384 0.000 0.654 18 V HN 0.595 nan 8.190 nan 0.000 0.451 19 E N 0.181 120.268 120.200 -0.189 0.000 2.077 19 E HA -0.233 4.119 4.350 0.003 0.000 0.193 19 E C 2.265 178.864 176.600 -0.001 0.000 0.989 19 E CA 1.543 57.881 56.400 -0.102 0.000 0.800 19 E CB -0.247 29.445 29.700 -0.015 0.000 0.746 19 E HN 0.641 nan 8.360 nan 0.000 0.452 20 Q N -0.347 119.424 119.800 -0.049 0.000 2.124 20 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 20 Q C 2.346 178.318 176.000 -0.047 0.000 0.977 20 Q CA 1.309 57.085 55.803 -0.045 0.000 0.850 20 Q CB -0.085 28.613 28.738 -0.068 0.000 0.901 20 Q HN 0.200 nan 8.270 nan 0.000 0.429 21 R N -0.317 120.152 120.500 -0.052 0.000 2.092 21 R HA -0.131 4.211 4.340 0.003 0.000 0.231 21 R C 2.112 178.412 176.300 0.000 0.000 1.119 21 R CA 1.252 57.334 56.100 -0.031 0.000 0.970 21 R CB -0.316 29.974 30.300 -0.016 0.000 0.864 21 R HN 0.215 nan 8.270 nan 0.000 0.440 22 F N 1.925 121.772 119.950 -0.172 0.000 2.069 22 F HA -0.195 4.334 4.527 0.004 0.000 0.298 22 F C 2.158 177.865 175.800 -0.155 0.000 1.113 22 F CA 1.518 59.404 58.000 -0.189 0.000 1.214 22 F CB -0.015 38.779 39.000 -0.344 0.000 0.978 22 F HN -0.204 nan 8.300 nan 0.000 0.474 23 R N 0.806 121.179 120.500 -0.212 0.000 2.096 23 R HA -0.041 4.301 4.340 0.003 0.000 0.235 23 R C 2.398 178.531 176.300 -0.278 0.000 1.127 23 R CA 1.194 57.096 56.100 -0.331 0.000 0.968 23 R CB -1.665 28.552 30.300 -0.140 0.000 0.861 23 R HN 0.458 nan 8.270 nan 0.000 0.440 24 A N 0.179 122.883 122.820 -0.193 0.000 1.898 24 A HA -0.170 4.152 4.320 0.003 0.000 0.216 24 A C 2.585 180.010 177.584 -0.265 0.000 1.181 24 A CA 1.481 53.407 52.037 -0.186 0.000 0.620 24 A CB -0.986 17.939 19.000 -0.125 0.000 0.819 24 A HN 0.441 nan 8.150 nan 0.000 0.442 25 C N 0.052 119.187 119.300 -0.275 0.000 2.446 25 C HA -0.088 4.375 4.460 0.003 0.000 0.277 25 C C 2.612 177.364 174.990 -0.396 0.000 1.275 25 C CA 1.302 60.120 59.018 -0.333 0.000 1.727 25 C CB -1.519 26.066 27.740 -0.258 0.000 2.010 25 C HN 0.644 nan 8.230 nan 0.000 0.486 26 N N 1.043 119.479 118.700 -0.440 0.000 2.104 26 N HA -0.112 4.630 4.740 0.003 0.000 0.190 26 N C 1.662 176.968 175.510 -0.341 0.000 1.024 26 N CA 1.364 54.152 53.050 -0.436 0.000 0.853 26 N CB -0.582 37.572 38.487 -0.554 0.000 1.008 26 N HN 0.622 nan 8.380 nan 0.000 0.424 27 E N 0.568 120.583 120.200 -0.309 0.000 2.072 27 E HA -0.055 4.297 4.350 0.003 0.000 0.191 27 E C 2.144 178.568 176.600 -0.294 0.000 0.985 27 E CA 0.492 56.746 56.400 -0.243 0.000 0.801 27 E CB -0.263 29.327 29.700 -0.183 0.000 0.750 27 E HN 0.137 nan 8.360 nan 0.000 0.452 28 V N 1.544 121.193 119.914 -0.441 0.000 2.358 28 V HA -0.205 3.917 4.120 0.003 0.000 0.246 28 V C 2.434 178.150 176.094 -0.630 0.000 1.047 28 V CA 1.618 63.485 62.300 -0.721 0.000 1.035 28 V CB -0.755 30.369 31.823 -1.165 0.000 0.658 28 V HN 0.228 nan 8.190 nan 0.000 0.452 29 A N 0.129 122.653 122.820 -0.493 0.000 1.902 29 A HA -0.142 4.180 4.320 0.003 0.000 0.217 29 A C 2.441 179.858 177.584 -0.278 0.000 1.181 29 A CA 2.083 53.887 52.037 -0.389 0.000 0.623 29 A CB -0.787 18.005 19.000 -0.348 0.000 0.818 29 A HN 0.565 nan 8.150 nan 0.000 0.443 30 A N -1.049 121.626 122.820 -0.241 0.000 1.908 30 A HA -0.120 4.202 4.320 0.003 0.000 0.218 30 A C 2.303 179.819 177.584 -0.113 0.000 1.181 30 A CA 2.371 54.314 52.037 -0.157 0.000 0.627 30 A CB -1.290 17.626 19.000 -0.140 0.000 0.818 30 A HN 0.432 nan 8.150 nan 0.000 0.445 31 T N 0.150 114.626 114.554 -0.129 0.000 2.788 31 T HA -0.066 4.286 4.350 0.003 0.000 0.268 31 T C 1.768 176.471 174.700 0.005 0.000 1.044 31 T CA 1.466 63.553 62.100 -0.021 0.000 1.139 31 T CB -0.373 68.529 68.868 0.057 0.000 0.867 31 T HN 0.437 nan 8.240 nan 0.000 0.454 32 I N 0.617 121.095 120.570 -0.153 0.000 2.252 32 I HA -0.128 4.044 4.170 0.003 0.000 0.245 32 I C 2.412 178.564 176.117 0.058 0.000 1.102 32 I CA 0.828 62.068 61.300 -0.101 0.000 1.385 32 I CB -0.315 37.489 38.000 -0.326 0.000 1.064 32 I HN 0.087 nan 8.210 nan 0.000 0.414 33 V N 0.690 120.586 119.914 -0.030 0.000 2.358 33 V HA -0.247 3.875 4.120 0.003 0.000 0.246 33 V C 2.541 178.623 176.094 -0.019 0.000 1.047 33 V CA 1.734 64.021 62.300 -0.022 0.000 1.035 33 V CB -0.706 31.085 31.823 -0.053 0.000 0.658 33 V HN 0.353 nan 8.190 nan 0.000 0.452 34 R N 0.047 120.542 120.500 -0.009 0.000 2.120 34 R HA -0.104 4.238 4.340 0.003 0.000 0.234 34 R C 2.160 178.458 176.300 -0.004 0.000 1.123 34 R CA 1.407 57.504 56.100 -0.005 0.000 0.975 34 R CB -0.451 29.855 30.300 0.010 0.000 0.866 34 R HN 0.525 nan 8.270 nan 0.000 0.446 35 A N -0.096 122.749 122.820 0.042 0.000 2.235 35 A HA 0.143 4.465 4.320 0.003 0.000 0.208 35 A C 1.268 178.677 177.584 -0.293 0.000 1.172 35 A CA 0.889 52.931 52.037 0.010 0.000 0.786 35 A CB -0.129 19.065 19.000 0.324 0.000 0.804 35 A HN 0.474 nan 8.150 nan 0.000 0.479 36 G N -1.305 107.347 108.800 -0.247 0.000 2.132 36 G HA2 -0.221 3.741 3.960 0.003 0.000 0.228 36 G HA3 -0.221 3.741 3.960 0.003 0.000 0.228 36 G C -0.108 174.568 174.900 -0.373 0.000 1.000 36 G CA 0.401 45.323 45.100 -0.297 0.000 0.693 36 G HN 0.802 nan 8.290 nan 0.000 0.515 37 H N -1.599 117.511 119.070 0.068 0.000 2.595 37 H HA 0.640 5.198 4.556 0.003 0.000 0.346 37 H C 0.212 175.574 175.328 0.057 0.000 1.181 37 H CA -0.891 55.207 56.048 0.082 0.000 1.242 37 H CB 1.884 31.741 29.762 0.159 0.000 1.652 37 H HN 0.121 nan 8.280 nan 0.000 0.548 38 V N 2.251 122.294 119.914 0.214 0.000 2.498 38 V HA 0.211 4.333 4.120 0.003 0.000 0.279 38 V C -0.282 175.889 176.094 0.127 0.000 1.048 38 V CA -0.130 62.254 62.300 0.140 0.000 0.967 38 V CB 1.270 33.178 31.823 0.142 0.000 0.988 38 V HN 0.408 nan 8.190 nan 0.000 0.473 39 V N 6.122 126.080 119.914 0.072 0.000 2.962 39 V HA 0.628 4.750 4.120 0.003 0.000 0.313 39 V C -1.422 174.690 176.094 0.030 0.000 1.099 39 V CA -0.791 61.520 62.300 0.017 0.000 0.971 39 V CB 2.159 33.928 31.823 -0.090 0.000 1.028 39 V HN 0.734 nan 8.190 nan 0.000 0.430 40 F N 4.981 124.804 119.950 -0.211 0.000 2.366 40 F HA 0.589 5.118 4.527 0.004 0.000 0.366 40 F C 0.097 175.593 175.800 -0.507 0.000 1.096 40 F CA -0.258 57.507 58.000 -0.391 0.000 1.060 40 F CB 1.511 40.188 39.000 -0.537 0.000 1.282 40 F HN 0.479 nan 8.300 nan 0.000 0.450 41 S N 5.722 120.896 115.700 -0.876 0.000 2.473 41 S HA 0.063 4.535 4.470 0.003 0.000 0.312 41 S C 1.069 174.947 174.600 -1.204 0.000 1.087 41 S CA -0.507 57.198 58.200 -0.825 0.000 1.077 41 S CB 0.650 63.538 63.200 -0.520 0.000 1.065 41 S HN 0.928 nan 8.310 nan 0.000 0.510 42 Q N 3.889 122.856 119.800 -1.390 0.000 2.061 42 Q HA -0.105 4.237 4.340 0.003 0.000 0.204 42 Q C 1.723 177.246 176.000 -0.796 0.000 0.984 42 Q CA 1.992 57.020 55.803 -1.292 0.000 0.846 42 Q CB -0.378 27.981 28.738 -0.631 0.000 0.902 42 Q HN 0.701 nan 8.270 nan 0.000 0.421 43 V N 0.396 119.985 119.914 -0.541 0.000 2.548 43 V HA -0.174 3.948 4.120 0.003 0.000 0.249 43 V C 2.421 178.418 176.094 -0.161 0.000 1.055 43 V CA 1.600 63.677 62.300 -0.372 0.000 1.065 43 V CB -0.461 31.266 31.823 -0.161 0.000 0.681 43 V HN 0.257 nan 8.190 nan 0.000 0.462 44 S N -0.378 115.192 115.700 -0.218 0.000 2.368 44 S HA -0.233 4.239 4.470 0.003 0.000 0.225 44 S C 1.894 176.478 174.600 -0.026 0.000 1.030 44 S CA 2.179 60.338 58.200 -0.069 0.000 0.999 44 S CB -0.305 62.744 63.200 -0.252 0.000 0.844 44 S HN 0.565 nan 8.310 nan 0.000 0.459 45 M N 1.337 120.788 119.600 -0.249 0.000 2.287 45 M HA -0.062 4.421 4.480 0.003 0.000 0.266 45 M C 2.166 178.357 176.300 -0.182 0.000 1.079 45 M CA 1.362 56.565 55.300 -0.163 0.000 1.146 45 M CB -0.163 32.339 32.600 -0.162 0.000 1.374 45 M HN 0.441 nan 8.290 nan 0.000 0.435 46 S N -1.404 114.022 115.700 -0.456 0.000 2.414 46 S HA -0.182 4.290 4.470 0.003 0.000 0.227 46 S C 1.727 176.124 174.600 -0.337 0.000 1.022 46 S CA 1.174 58.993 58.200 -0.635 0.000 0.958 46 S CB -0.745 61.568 63.200 -1.479 0.000 0.797 46 S HN 0.653 nan 8.310 nan 0.000 0.493 47 H N 3.570 122.400 119.070 -0.400 0.000 2.319 47 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 47 H C -0.997 174.176 175.328 -0.257 0.000 1.092 47 H CA 2.117 57.967 56.048 -0.330 0.000 1.302 47 H CB -1.318 28.131 29.762 -0.523 0.000 1.373 47 H HN 0.356 nan 8.280 nan 0.000 0.497 48 P HA -0.088 nan 4.420 nan 0.000 0.218 48 P C 1.395 178.609 177.300 -0.143 0.000 1.149 48 P CA 1.438 64.384 63.100 -0.256 0.000 0.817 48 P CB 0.034 31.704 31.700 -0.051 0.000 0.785 49 I N -0.924 119.624 120.570 -0.037 0.000 2.286 49 I HA -0.172 4.001 4.170 0.003 0.000 0.245 49 I C 1.821 177.983 176.117 0.074 0.000 1.104 49 I CA 1.083 62.430 61.300 0.079 0.000 1.397 49 I CB -0.597 37.569 38.000 0.275 0.000 1.072 49 I HN -0.082 nan 8.210 nan 0.000 0.417 50 N N 1.095 119.833 118.700 0.062 0.000 2.289 50 N HA -0.109 4.633 4.740 0.003 0.000 0.184 50 N C 1.865 177.367 175.510 -0.013 0.000 1.016 50 N CA 1.127 54.235 53.050 0.096 0.000 0.872 50 N CB -0.317 38.251 38.487 0.136 0.000 0.973 50 N HN 0.347 nan 8.380 nan 0.000 0.433 51 L N -0.329 120.802 121.223 -0.154 0.000 2.362 51 L HA -0.094 4.248 4.340 0.003 0.000 0.219 51 L C 1.390 178.220 176.870 -0.067 0.000 1.134 51 L CA 0.477 55.225 54.840 -0.153 0.000 0.807 51 L CB -0.173 41.733 42.059 -0.255 0.000 0.927 51 L HN 0.194 nan 8.230 nan 0.000 0.447 52 C N -0.431 118.847 119.300 -0.036 0.000 2.697 52 C HA 0.191 4.653 4.460 0.003 0.000 0.267 52 C C 1.535 176.526 174.990 0.001 0.000 1.278 52 C CA -0.305 58.703 59.018 -0.015 0.000 1.708 52 C CB -0.708 27.027 27.740 -0.008 0.000 1.860 52 C HN 0.348 nan 8.230 nan 0.000 0.589 53 L N 0.406 121.639 121.223 0.017 0.000 3.141 53 L HA 0.286 4.628 4.340 0.003 0.000 0.263 53 L C 1.865 178.753 176.870 0.030 0.000 1.312 53 L CA -0.092 54.764 54.840 0.027 0.000 1.012 53 L CB -0.238 41.853 42.059 0.054 0.000 1.408 53 L HN 0.177 nan 8.230 nan 0.000 0.559 54 A N 0.708 123.537 122.820 0.015 0.000 2.024 54 A HA -0.192 4.130 4.320 0.003 0.000 0.220 54 A C 2.273 179.868 177.584 0.018 0.000 1.164 54 A CA 1.761 53.807 52.037 0.015 0.000 0.643 54 A CB -0.173 18.829 19.000 0.003 0.000 0.806 54 A HN 0.631 nan 8.150 nan 0.000 0.451 55 E N 0.501 120.709 120.200 0.014 0.000 2.265 55 E HA -0.091 4.261 4.350 0.003 0.000 0.196 55 E C 0.456 177.066 176.600 0.018 0.000 0.996 55 E CA 0.404 56.811 56.400 0.012 0.000 0.832 55 E CB -0.503 29.200 29.700 0.006 0.000 0.756 55 E HN 0.605 nan 8.360 nan 0.000 0.491 56 L N 2.208 123.448 121.223 0.027 0.000 2.375 56 L HA 0.288 4.630 4.340 0.003 0.000 0.268 56 L C 0.008 176.906 176.870 0.048 0.000 1.058 56 L CA -1.103 53.759 54.840 0.035 0.000 0.803 56 L CB 1.040 43.123 42.059 0.040 0.000 1.212 56 L HN -0.045 nan 8.230 nan 0.000 0.451 57 D N -0.645 119.784 120.400 0.048 0.000 2.277 57 D HA 0.229 4.871 4.640 0.003 0.000 0.250 57 D C 0.887 177.233 176.300 0.077 0.000 1.032 57 D CA -0.825 53.207 54.000 0.053 0.000 0.947 57 D CB 1.079 41.902 40.800 0.039 0.000 1.159 57 D HN 0.378 nan 8.370 nan 0.000 0.460 58 R N 0.796 121.345 120.500 0.081 0.000 2.189 58 R HA -0.349 3.993 4.340 0.003 0.000 0.252 58 R C 1.907 178.278 176.300 0.119 0.000 1.134 58 R CA 2.362 58.527 56.100 0.108 0.000 0.954 58 R CB -0.717 29.629 30.300 0.077 0.000 0.890 58 R HN 0.671 nan 8.270 nan 0.000 0.443 59 A N 0.016 122.889 122.820 0.087 0.000 1.902 59 A HA -0.094 4.228 4.320 0.003 0.000 0.217 59 A C 2.335 179.974 177.584 0.092 0.000 1.181 59 A CA 1.751 53.839 52.037 0.084 0.000 0.623 59 A CB -0.754 18.281 19.000 0.059 0.000 0.818 59 A HN 0.575 nan 8.150 nan 0.000 0.443 60 A N 0.080 122.947 122.820 0.079 0.000 1.902 60 A HA -0.075 4.247 4.320 0.003 0.000 0.217 60 A C 2.011 179.653 177.584 0.096 0.000 1.181 60 A CA 1.646 53.725 52.037 0.069 0.000 0.623 60 A CB -0.520 18.509 19.000 0.049 0.000 0.818 60 A HN 0.410 nan 8.150 nan 0.000 0.443 61 I N 0.166 120.821 120.570 0.141 0.000 2.127 61 I HA -0.220 3.952 4.170 0.003 0.000 0.241 61 I C 2.758 179.061 176.117 0.309 0.000 1.075 61 I CA 1.613 63.050 61.300 0.228 0.000 1.334 61 I CB -2.105 36.074 38.000 0.297 0.000 1.040 61 I HN 0.352 nan 8.210 nan 0.000 0.405 62 G N 0.358 109.314 108.800 0.261 0.000 2.505 62 G HA2 -0.315 3.647 3.960 0.003 0.000 0.220 62 G HA3 -0.315 3.647 3.960 0.003 0.000 0.220 62 G C 1.996 177.030 174.900 0.224 0.000 1.145 62 G CA 0.967 46.221 45.100 0.256 0.000 0.761 62 G HN 0.314 nan 8.290 nan 0.000 0.571 63 R N -0.598 119.992 120.500 0.150 0.000 2.090 63 R HA 0.229 4.571 4.340 0.003 0.000 0.228 63 R C 2.612 178.955 176.300 0.072 0.000 1.110 63 R CA 0.434 56.596 56.100 0.103 0.000 0.973 63 R CB -0.289 30.050 30.300 0.066 0.000 0.869 63 R HN 0.351 nan 8.270 nan 0.000 0.440 64 L N -0.962 120.279 121.223 0.029 0.000 2.046 64 L HA -0.206 4.136 4.340 0.003 0.000 0.208 64 L C 1.660 178.431 176.870 -0.165 0.000 1.077 64 L CA 1.461 56.231 54.840 -0.117 0.000 0.747 64 L CB -0.260 41.657 42.059 -0.236 0.000 0.896 64 L HN 0.389 nan 8.230 nan 0.000 0.432 65 W N -0.996 120.346 121.300 0.069 0.000 2.519 65 W HA -0.035 4.626 4.660 0.002 0.000 0.266 65 W C 2.511 179.099 176.519 0.115 0.000 1.253 65 W CA 0.613 58.016 57.345 0.097 0.000 1.274 65 W CB -0.266 29.252 29.460 0.097 0.000 1.114 65 W HN 0.137 nan 8.180 nan 0.000 0.596 66 A N 1.942 124.926 122.820 0.273 0.000 1.869 66 A HA -0.247 4.075 4.320 0.003 0.000 0.218 66 A C 0.074 177.757 177.584 0.164 0.000 1.203 66 A CA 2.199 54.357 52.037 0.202 0.000 0.638 66 A CB -2.134 16.944 19.000 0.130 0.000 0.831 66 A HN 0.142 nan 8.150 nan 0.000 0.450 67 P HA -0.022 nan 4.420 nan 0.000 0.223 67 P C 1.441 178.819 177.300 0.130 0.000 1.151 67 P CA 1.202 64.352 63.100 0.084 0.000 0.787 67 P CB -0.083 31.637 31.700 0.033 0.000 0.788 68 V N 1.297 121.323 119.914 0.186 0.000 2.346 68 V HA -0.152 3.970 4.120 0.003 0.000 0.244 68 V C 2.226 178.607 176.094 0.478 0.000 1.037 68 V CA 2.095 64.565 62.300 0.284 0.000 1.029 68 V CB -1.216 30.799 31.823 0.320 0.000 0.663 68 V HN 0.052 nan 8.190 nan 0.000 0.454 69 D N 0.916 121.633 120.400 0.529 0.000 2.144 69 D HA -0.133 4.509 4.640 0.003 0.000 0.199 69 D C 2.205 178.746 176.300 0.402 0.000 0.984 69 D CA 1.595 55.948 54.000 0.588 0.000 0.834 69 D CB -0.308 40.821 40.800 0.549 0.000 0.955 69 D HN 0.443 nan 8.370 nan 0.000 0.465 70 A N 0.579 123.512 122.820 0.187 0.000 1.972 70 A HA -0.173 4.149 4.320 0.003 0.000 0.219 70 A C 2.051 179.624 177.584 -0.018 0.000 1.169 70 A CA 0.954 52.970 52.037 -0.035 0.000 0.635 70 A CB -0.984 17.982 19.000 -0.057 0.000 0.810 70 A HN 0.285 nan 8.150 nan 0.000 0.446 71 F N -0.515 119.394 119.950 -0.068 0.000 2.134 71 F HA -0.201 4.328 4.527 0.003 0.000 0.299 71 F C 1.979 177.701 175.800 -0.130 0.000 1.097 71 F CA 1.756 59.670 58.000 -0.143 0.000 1.264 71 F CB -0.346 38.447 39.000 -0.344 0.000 1.001 71 F HN 0.292 nan 8.300 nan 0.000 0.479 72 Y N -0.142 120.145 120.300 -0.021 0.000 2.220 72 Y HA -0.135 4.418 4.550 0.004 0.000 0.291 72 Y C 2.594 178.574 175.900 0.134 0.000 1.129 72 Y CA 1.489 59.497 58.100 -0.154 0.000 1.161 72 Y CB -0.737 37.343 38.460 -0.633 0.000 0.997 72 Y HN 0.033 nan 8.280 nan 0.000 0.522 73 M N -0.241 119.555 119.600 0.328 0.000 2.106 73 M HA -0.285 4.197 4.480 0.003 0.000 0.259 73 M C 1.693 177.920 176.300 -0.122 0.000 1.068 73 M CA 2.125 57.447 55.300 0.036 0.000 1.100 73 M CB -0.471 31.686 32.600 -0.738 0.000 1.351 73 M HN 0.199 nan 8.290 nan 0.000 0.404 74 D N -0.738 119.514 120.400 -0.247 0.000 2.178 74 D HA -0.149 4.493 4.640 0.003 0.000 0.201 74 D C 1.367 177.428 176.300 -0.399 0.000 0.980 74 D CA 1.369 55.193 54.000 -0.295 0.000 0.842 74 D CB 0.089 40.633 40.800 -0.426 0.000 0.948 74 D HN 0.458 nan 8.370 nan 0.000 0.472 75 H N -1.625 117.318 119.070 -0.212 0.000 2.575 75 H HA 0.354 4.912 4.556 0.003 0.000 0.267 75 H C 0.073 175.413 175.328 0.020 0.000 0.966 75 H CA -0.144 55.803 56.048 -0.168 0.000 1.165 75 H CB 0.474 29.994 29.762 -0.404 0.000 1.433 75 H HN 0.074 nan 8.280 nan 0.000 0.544 76 L N 0.343 121.717 121.223 0.251 0.000 2.400 76 L HA 0.202 4.544 4.340 0.003 0.000 0.264 76 L C 1.036 178.146 176.870 0.400 0.000 1.061 76 L CA -0.437 54.617 54.840 0.357 0.000 0.799 76 L CB 1.303 43.667 42.059 0.508 0.000 1.240 76 L HN 0.112 nan 8.230 nan 0.000 0.461 77 E N 0.394 120.802 120.200 0.347 0.000 2.389 77 E HA 0.061 4.414 4.350 0.003 0.000 0.199 77 E C -0.328 176.469 176.600 0.330 0.000 0.978 77 E CA 0.287 56.868 56.400 0.302 0.000 0.912 77 E CB 0.769 30.579 29.700 0.184 0.000 0.907 77 E HN 0.693 nan 8.360 nan 0.000 0.494 78 E N -0.129 120.216 120.200 0.242 0.000 2.430 78 E HA 0.489 4.841 4.350 0.003 0.000 0.279 78 E C -1.315 175.044 176.600 -0.401 0.000 1.003 78 E CA -0.942 55.464 56.400 0.010 0.000 0.801 78 E CB 1.554 31.273 29.700 0.033 0.000 1.313 78 E HN -0.080 nan 8.360 nan 0.000 0.459 79 L N 1.749 122.623 121.223 -0.581 0.000 2.341 79 L HA 0.608 4.950 4.340 0.003 0.000 0.278 79 L C -1.601 175.144 176.870 -0.210 0.000 1.005 79 L CA -0.553 53.920 54.840 -0.613 0.000 0.818 79 L CB 1.483 42.999 42.059 -0.905 0.000 1.259 79 L HN 0.675 nan 8.230 nan 0.000 0.418 80 I N 5.618 126.127 120.570 -0.102 0.000 2.389 80 I HA 0.387 4.560 4.170 0.003 0.000 0.288 80 I C -0.835 175.256 176.117 -0.044 0.000 0.999 80 I CA -0.921 60.361 61.300 -0.030 0.000 1.129 80 I CB 2.020 40.035 38.000 0.025 0.000 1.288 80 I HN 0.271 nan 8.210 nan 0.000 0.444 81 V N 6.916 126.790 119.914 -0.065 0.000 2.383 81 V HA 0.184 4.307 4.120 0.003 0.000 0.275 81 V C -0.014 175.994 176.094 -0.144 0.000 1.036 81 V CA -0.651 61.586 62.300 -0.106 0.000 0.889 81 V CB 1.593 33.315 31.823 -0.168 0.000 0.985 81 V HN 0.403 nan 8.190 nan 0.000 0.459 82 L N 6.706 127.847 121.223 -0.137 0.000 2.363 82 L HA 0.332 4.674 4.340 0.003 0.000 0.286 82 L C 0.716 177.483 176.870 -0.171 0.000 1.106 82 L CA -0.221 54.531 54.840 -0.146 0.000 0.859 82 L CB 0.268 42.185 42.059 -0.237 0.000 1.223 82 L HN 0.734 nan 8.230 nan 0.000 0.446 83 D N 5.440 125.670 120.400 -0.283 0.000 2.767 83 D HA 0.037 4.679 4.640 0.003 0.000 0.231 83 D C 0.206 176.426 176.300 -0.134 0.000 1.105 83 D CA -0.050 53.599 54.000 -0.585 0.000 1.024 83 D CB -0.479 39.650 40.800 -1.118 0.000 1.123 83 D HN 0.462 nan 8.370 nan 0.000 0.470 84 L N -0.233 121.014 121.223 0.040 0.000 2.475 84 L HA 0.301 4.643 4.340 0.003 0.000 0.253 84 L C -1.889 175.145 176.870 0.275 0.000 1.198 84 L CA -2.149 52.764 54.840 0.122 0.000 0.814 84 L CB -0.122 41.978 42.059 0.067 0.000 1.134 84 L HN -0.123 nan 8.230 nan 0.000 0.478 85 P HA 0.022 nan 4.420 nan 0.000 0.261 85 P C 0.564 177.967 177.300 0.173 0.000 1.183 85 P CA 1.039 64.250 63.100 0.185 0.000 0.761 85 P CB 0.546 32.307 31.700 0.101 0.000 0.785 86 G N 3.192 112.075 108.800 0.139 0.000 2.195 86 G HA2 -0.201 3.761 3.960 0.003 0.000 0.224 86 G HA3 -0.201 3.761 3.960 0.003 0.000 0.224 86 G C 0.979 175.955 174.900 0.126 0.000 0.990 86 G CA 0.124 45.284 45.100 0.099 0.000 0.639 86 G HN 0.646 nan 8.290 nan 0.000 0.514 87 W N 1.254 122.585 121.300 0.051 0.000 2.374 87 W HA 0.029 4.690 4.660 0.002 0.000 0.288 87 W C 1.604 178.155 176.519 0.053 0.000 1.218 87 W CA 1.183 58.559 57.345 0.053 0.000 1.245 87 W CB -0.668 28.823 29.460 0.051 0.000 1.126 87 W HN 0.316 nan 8.180 nan 0.000 0.545 88 R N 0.609 120.716 120.500 -0.655 0.000 2.235 88 R HA -0.056 4.286 4.340 0.003 0.000 0.213 88 R C 0.809 176.961 176.300 -0.248 0.000 1.059 88 R CA 1.151 56.837 56.100 -0.691 0.000 0.997 88 R CB -0.194 29.579 30.300 -0.879 0.000 0.884 88 R HN 0.141 nan 8.270 nan 0.000 0.462 89 D N -0.144 120.181 120.400 -0.124 0.000 2.395 89 D HA 0.014 4.656 4.640 0.003 0.000 0.213 89 D C -0.043 176.271 176.300 0.024 0.000 1.110 89 D CA 0.236 54.210 54.000 -0.044 0.000 0.835 89 D CB 0.646 41.425 40.800 -0.036 0.000 0.965 89 D HN -0.068 nan 8.370 nan 0.000 0.505 90 S N 0.187 115.929 115.700 0.070 0.000 2.513 90 S HA 0.425 4.897 4.470 0.003 0.000 0.276 90 S C 1.284 175.950 174.600 0.110 0.000 1.254 90 S CA -0.347 57.922 58.200 0.115 0.000 1.053 90 S CB 1.619 64.921 63.200 0.171 0.000 0.958 90 S HN 0.149 nan 8.310 nan 0.000 0.491 91 A N 5.278 128.162 122.820 0.108 0.000 1.855 91 A HA 0.140 4.462 4.320 0.003 0.000 0.215 91 A C 2.157 179.813 177.584 0.120 0.000 1.191 91 A CA 1.672 53.771 52.037 0.103 0.000 0.613 91 A CB -1.636 17.425 19.000 0.102 0.000 0.829 91 A HN 1.054 nan 8.150 nan 0.000 0.442 92 G N 0.188 109.071 108.800 0.138 0.000 2.446 92 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 92 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 92 G C 1.535 176.520 174.900 0.141 0.000 1.168 92 G CA 1.241 46.428 45.100 0.146 0.000 0.771 92 G HN 0.478 nan 8.290 nan 0.000 0.551 93 I N 0.544 121.209 120.570 0.158 0.000 2.179 93 I HA -0.182 3.991 4.170 0.003 0.000 0.242 93 I C 3.007 179.224 176.117 0.167 0.000 1.088 93 I CA 0.990 62.395 61.300 0.176 0.000 1.357 93 I CB -0.205 37.942 38.000 0.245 0.000 1.051 93 I HN 0.079 nan 8.210 nan 0.000 0.409 94 R N 0.653 121.242 120.500 0.148 0.000 2.091 94 R HA -0.186 4.156 4.340 0.003 0.000 0.238 94 R C 2.258 178.633 176.300 0.126 0.000 1.136 94 R CA 1.303 57.480 56.100 0.129 0.000 0.959 94 R CB -0.984 29.371 30.300 0.092 0.000 0.856 94 R HN 0.427 nan 8.270 nan 0.000 0.437 95 R N 1.481 122.051 120.500 0.117 0.000 2.080 95 R HA -0.161 4.181 4.340 0.003 0.000 0.236 95 R C 1.975 178.363 176.300 0.146 0.000 1.137 95 R CA 1.877 58.047 56.100 0.117 0.000 0.943 95 R CB -0.054 30.306 30.300 0.100 0.000 0.846 95 R HN 0.317 nan 8.270 nan 0.000 0.431 96 E N 0.010 120.283 120.200 0.120 0.000 2.077 96 E HA -0.200 4.152 4.350 0.003 0.000 0.193 96 E C 2.135 178.905 176.600 0.284 0.000 0.989 96 E CA 1.802 58.284 56.400 0.136 0.000 0.800 96 E CB -0.075 29.592 29.700 -0.055 0.000 0.746 96 E HN 0.377 nan 8.360 nan 0.000 0.452 97 M N 0.376 120.095 119.600 0.197 0.000 2.117 97 M HA -0.169 4.313 4.480 0.003 0.000 0.262 97 M C 2.205 178.622 176.300 0.195 0.000 1.065 97 M CA 1.098 56.514 55.300 0.194 0.000 1.114 97 M CB -0.033 32.670 32.600 0.172 0.000 1.361 97 M HN -0.003 nan 8.290 nan 0.000 0.408 98 E N 0.077 120.378 120.200 0.168 0.000 2.047 98 E HA -0.170 4.182 4.350 0.003 0.000 0.191 98 E C 1.783 178.445 176.600 0.103 0.000 0.987 98 E CA 1.276 57.748 56.400 0.121 0.000 0.799 98 E CB -0.365 29.400 29.700 0.108 0.000 0.752 98 E HN 0.449 nan 8.360 nan 0.000 0.449 99 F N 0.231 120.193 119.950 0.020 0.000 2.069 99 F HA -0.221 4.309 4.527 0.004 0.000 0.298 99 F C 2.106 177.832 175.800 -0.124 0.000 1.113 99 F CA 1.438 59.389 58.000 -0.081 0.000 1.214 99 F CB -0.479 38.425 39.000 -0.159 0.000 0.978 99 F HN -0.051 nan 8.300 nan 0.000 0.474 100 F N 0.600 120.553 119.950 0.006 0.000 2.146 100 F HA -0.105 4.424 4.527 0.003 0.000 0.298 100 F C 2.508 178.239 175.800 -0.114 0.000 1.096 100 F CA 1.613 59.575 58.000 -0.063 0.000 1.275 100 F CB -0.808 38.231 39.000 0.064 0.000 1.008 100 F HN -0.013 nan 8.300 nan 0.000 0.480 101 E N 0.736 121.008 120.200 0.120 0.000 2.038 101 E HA -0.218 4.134 4.350 0.003 0.000 0.195 101 E C 2.206 178.785 176.600 -0.035 0.000 1.000 101 E CA 1.637 58.068 56.400 0.051 0.000 0.803 101 E CB -0.607 29.133 29.700 0.066 0.000 0.750 101 E HN 0.222 nan 8.360 nan 0.000 0.448 102 A N -0.119 122.647 122.820 -0.089 0.000 1.978 102 A HA -0.052 4.270 4.320 0.003 0.000 0.220 102 A C 2.293 179.768 177.584 -0.183 0.000 1.170 102 A CA 1.674 53.636 52.037 -0.124 0.000 0.636 102 A CB -1.024 17.895 19.000 -0.134 0.000 0.810 102 A HN 0.375 nan 8.150 nan 0.000 0.448 103 G N -2.009 106.615 108.800 -0.292 0.000 2.920 103 G HA2 0.355 4.317 3.960 0.003 0.000 0.208 103 G HA3 0.355 4.317 3.960 0.003 0.000 0.208 103 G C 1.136 175.943 174.900 -0.154 0.000 1.159 103 G CA 0.496 45.416 45.100 -0.300 0.000 0.784 103 G HN 1.629 nan 8.290 nan 0.000 0.535 104 G N -0.883 107.865 108.800 -0.088 0.000 2.143 104 G HA2 -0.254 3.708 3.960 0.003 0.000 0.248 104 G HA3 -0.254 3.708 3.960 0.003 0.000 0.248 104 G C 0.211 175.116 174.900 0.009 0.000 0.991 104 G CA 0.273 45.354 45.100 -0.032 0.000 0.689 104 G HN 0.609 nan 8.290 nan 0.000 0.522 105 Q N -0.689 119.137 119.800 0.042 0.000 2.205 105 Q HA 0.513 4.855 4.340 0.003 0.000 0.249 105 Q C 0.665 176.751 176.000 0.144 0.000 0.948 105 Q CA -0.882 55.002 55.803 0.135 0.000 0.895 105 Q CB 1.366 30.275 28.738 0.286 0.000 1.249 105 Q HN 0.357 nan 8.270 nan 0.000 0.458 106 R N 0.879 121.451 120.500 0.119 0.000 2.537 106 R HA 0.231 4.573 4.340 0.003 0.000 0.280 106 R C -1.252 175.073 176.300 0.043 0.000 1.058 106 R CA 0.039 56.181 56.100 0.070 0.000 1.057 106 R CB 0.403 30.732 30.300 0.047 0.000 0.973 106 R HN 0.363 nan 8.270 nan 0.000 0.438 107 V N 3.505 123.438 119.914 0.031 0.000 2.577 107 V HA 0.366 4.489 4.120 0.003 0.000 0.303 107 V C -0.799 175.297 176.094 0.003 0.000 1.042 107 V CA -0.519 61.782 62.300 0.002 0.000 0.872 107 V CB 2.122 33.975 31.823 0.050 0.000 0.998 107 V HN 0.894 nan 8.190 nan 0.000 0.423 108 S N 4.664 120.354 115.700 -0.016 0.000 2.595 108 S HA 0.751 5.223 4.470 0.003 0.000 0.281 108 S C -0.879 173.696 174.600 -0.042 0.000 1.117 108 S CA -0.747 57.448 58.200 -0.009 0.000 0.873 108 S CB 1.973 65.184 63.200 0.019 0.000 1.108 108 S HN 0.498 nan 8.310 nan 0.000 0.477 109 L N 1.661 122.842 121.223 -0.071 0.000 2.325 109 L HA 0.335 4.677 4.340 0.003 0.000 0.279 109 L C 1.072 177.929 176.870 -0.022 0.000 1.054 109 L CA -0.683 54.068 54.840 -0.149 0.000 0.804 109 L CB 0.873 42.786 42.059 -0.242 0.000 1.200 109 L HN 0.890 nan 8.230 nan 0.000 0.436 110 W N 2.272 123.456 121.300 -0.194 0.000 2.342 110 W HA -0.242 4.421 4.660 0.005 0.000 0.297 110 W C 2.110 178.584 176.519 -0.075 0.000 1.213 110 W CA 1.871 59.138 57.345 -0.130 0.000 1.251 110 W CB 0.149 29.513 29.460 -0.160 0.000 1.136 110 W HN 0.846 nan 8.180 nan 0.000 0.526 111 S N 0.606 116.251 115.700 -0.092 0.000 2.400 111 S HA -0.273 4.199 4.470 0.003 0.000 0.232 111 S C 1.286 175.792 174.600 -0.156 0.000 1.025 111 S CA 1.783 59.892 58.200 -0.152 0.000 0.993 111 S CB -0.699 62.464 63.200 -0.061 0.000 0.808 111 S HN 0.523 nan 8.310 nan 0.000 0.478 112 E N 0.842 120.975 120.200 -0.112 0.000 2.318 112 E HA 0.071 4.423 4.350 0.003 0.000 0.193 112 E C 1.664 178.255 176.600 -0.014 0.000 0.998 112 E CA 0.875 57.250 56.400 -0.042 0.000 0.859 112 E CB 0.114 29.805 29.700 -0.015 0.000 0.812 112 E HN 0.672 nan 8.360 nan 0.000 0.492 113 V N -1.843 117.973 119.914 -0.165 0.000 3.432 113 V HA 0.144 4.266 4.120 0.003 0.000 0.298 113 V C 1.794 177.574 176.094 -0.523 0.000 1.464 113 V CA 0.105 62.232 62.300 -0.290 0.000 1.046 113 V CB 0.327 32.100 31.823 -0.083 0.000 0.887 113 V HN 0.094 nan 8.190 nan 0.000 0.441 114 E N 2.943 122.651 120.200 -0.820 0.000 2.147 114 E HA -0.379 3.973 4.350 0.003 0.000 0.199 114 E C 2.034 178.371 176.600 -0.438 0.000 1.005 114 E CA 2.505 58.193 56.400 -1.187 0.000 0.810 114 E CB -0.437 28.526 29.700 -1.228 0.000 0.736 114 E HN 1.011 nan 8.360 nan 0.000 0.460 115 H N -0.591 118.319 119.070 -0.267 0.000 2.489 115 H HA 0.028 4.586 4.556 0.003 0.000 0.293 115 H C 1.351 176.588 175.328 -0.152 0.000 1.066 115 H CA 1.326 57.281 56.048 -0.155 0.000 1.305 115 H CB -0.216 29.465 29.762 -0.136 0.000 1.386 115 H HN 0.322 nan 8.280 nan 0.000 0.551 116 E N -0.046 119.665 120.200 -0.815 0.000 2.478 116 E HA -0.033 4.319 4.350 0.003 0.000 0.198 116 E C 0.054 176.207 176.600 -0.744 0.000 1.046 116 E CA 0.405 56.356 56.400 -0.747 0.000 0.870 116 E CB 0.090 29.230 29.700 -0.932 0.000 0.818 116 E HN 0.616 nan 8.360 nan 0.000 0.527 117 F N -0.297 119.586 119.950 -0.112 0.000 2.683 117 F HA 0.399 4.929 4.527 0.005 0.000 0.306 117 F C 0.886 176.712 175.800 0.043 0.000 1.102 117 F CA -0.093 57.933 58.000 0.043 0.000 1.244 117 F CB 0.728 39.832 39.000 0.173 0.000 1.029 117 F HN -0.116 nan 8.300 nan 0.000 0.545 118 R N 0.000 120.557 120.500 0.095 0.000 2.786 118 R HA 0.000 4.342 4.340 0.003 0.000 0.208 118 R CA 0.000 56.150 56.100 0.083 0.000 0.921 118 R CB 0.000 30.374 30.300 0.123 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535