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 1q06_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNISDVAKIT GLTSKAIRFY EEKGLVTPPM RSENGYRTYT QQHLNELTLL DATA SEQUENCE RQARQVGFNL EESGELVNLF NDPQXHSADV KRRTLEKVAE IERHIEELQS DATA SEQUENCE MRDQLLALAN ACPGDDSADC PIIENLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.665 32.600 0.109 0.000 1.302 2 N N 1.518 120.286 118.700 0.113 0.000 2.448 2 N HA 0.573 5.313 4.740 -0.000 0.000 0.274 2 N C 0.605 176.139 175.510 0.040 0.000 1.239 2 N CA -1.023 52.112 53.050 0.143 0.000 0.982 2 N CB 1.571 40.078 38.487 0.034 0.000 1.199 2 N HN 0.826 nan 8.380 nan 0.000 0.576 3 I N -0.007 120.602 120.570 0.064 0.000 2.286 3 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 3 I C 1.544 177.563 176.117 -0.163 0.000 1.115 3 I CA 1.289 62.498 61.300 -0.153 0.000 1.392 3 I CB -0.144 37.877 38.000 0.035 0.000 1.065 3 I HN 0.655 nan 8.210 nan 0.000 0.418 4 S N 0.670 116.318 115.700 -0.086 0.000 2.368 4 S HA -0.186 4.283 4.470 -0.000 0.000 0.225 4 S C 1.555 176.105 174.600 -0.083 0.000 1.030 4 S CA 1.472 59.627 58.200 -0.076 0.000 0.999 4 S CB -0.385 62.780 63.200 -0.058 0.000 0.844 4 S HN 0.542 nan 8.310 nan 0.000 0.459 5 D N 1.189 121.541 120.400 -0.080 0.000 2.117 5 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 5 D C 2.052 178.294 176.300 -0.096 0.000 0.987 5 D CA 0.844 54.804 54.000 -0.066 0.000 0.829 5 D CB -0.392 40.386 40.800 -0.037 0.000 0.961 5 D HN 0.222 nan 8.370 nan 0.000 0.460 6 V N 1.610 121.415 119.914 -0.182 0.000 2.358 6 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 6 V C 2.589 178.596 176.094 -0.145 0.000 1.047 6 V CA 1.654 63.823 62.300 -0.219 0.000 1.035 6 V CB -0.755 30.769 31.823 -0.498 0.000 0.658 6 V HN 0.161 nan 8.190 nan 0.000 0.452 7 A N 0.041 122.781 122.820 -0.135 0.000 1.883 7 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 7 A C 2.293 179.847 177.584 -0.050 0.000 1.186 7 A CA 2.147 54.139 52.037 -0.075 0.000 0.624 7 A CB -0.443 18.518 19.000 -0.064 0.000 0.822 7 A HN 0.554 nan 8.150 nan 0.000 0.444 8 K N -0.450 119.919 120.400 -0.051 0.000 2.026 8 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 8 K C 1.834 178.416 176.600 -0.030 0.000 1.048 8 K CA 1.631 57.897 56.287 -0.035 0.000 0.929 8 K CB -0.389 32.091 32.500 -0.033 0.000 0.713 8 K HN 0.533 nan 8.250 nan 0.000 0.439 9 I N 1.082 121.630 120.570 -0.035 0.000 2.179 9 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 9 I C 2.571 178.673 176.117 -0.024 0.000 1.088 9 I CA 1.687 62.971 61.300 -0.026 0.000 1.357 9 I CB -0.600 37.384 38.000 -0.026 0.000 1.051 9 I HN 0.355 nan 8.210 nan 0.000 0.409 10 T N -2.305 112.232 114.554 -0.029 0.000 3.043 10 T HA 0.194 4.543 4.350 -0.000 0.000 0.263 10 T C 1.635 176.330 174.700 -0.008 0.000 1.094 10 T CA 0.626 62.714 62.100 -0.020 0.000 1.127 10 T CB 0.324 69.181 68.868 -0.019 0.000 0.905 10 T HN 0.546 nan 8.240 nan 0.000 0.490 11 G N 1.111 109.905 108.800 -0.010 0.000 2.157 11 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.248 11 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.248 11 G C -0.102 174.803 174.900 0.007 0.000 0.979 11 G CA 0.158 45.256 45.100 -0.003 0.000 0.650 11 G HN 0.630 nan 8.290 nan 0.000 0.529 12 L N 1.450 122.682 121.223 0.015 0.000 2.360 12 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 12 L C 1.456 178.332 176.870 0.010 0.000 1.057 12 L CA -0.364 54.499 54.840 0.038 0.000 0.803 12 L CB 1.345 43.462 42.059 0.096 0.000 1.207 12 L HN 0.344 nan 8.230 nan 0.000 0.445 13 T N -2.094 112.462 114.554 0.004 0.000 2.868 13 T HA 0.115 4.465 4.350 -0.000 0.000 0.292 13 T C 1.064 175.759 174.700 -0.008 0.000 1.028 13 T CA -0.659 61.432 62.100 -0.014 0.000 1.059 13 T CB 1.289 70.141 68.868 -0.028 0.000 0.991 13 T HN 0.547 nan 8.240 nan 0.000 0.531 14 S N 0.772 116.463 115.700 -0.015 0.000 2.423 14 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 14 S C 2.067 176.678 174.600 0.017 0.000 1.014 14 S CA 0.532 58.729 58.200 -0.006 0.000 0.965 14 S CB -0.215 62.979 63.200 -0.009 0.000 0.785 14 S HN 0.601 nan 8.310 nan 0.000 0.495 15 K N 1.959 122.360 120.400 0.001 0.000 2.057 15 K HA 0.134 4.454 4.320 -0.000 0.000 0.206 15 K C 2.310 178.909 176.600 -0.001 0.000 1.050 15 K CA 1.219 57.507 56.287 0.002 0.000 0.935 15 K CB -0.841 31.642 32.500 -0.028 0.000 0.715 15 K HN 0.362 nan 8.250 nan 0.000 0.439 16 A N 1.355 124.145 122.820 -0.050 0.000 1.933 16 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 16 A C 2.297 179.852 177.584 -0.049 0.000 1.175 16 A CA 1.132 53.083 52.037 -0.142 0.000 0.628 16 A CB -0.550 18.373 19.000 -0.127 0.000 0.814 16 A HN 0.190 nan 8.150 nan 0.000 0.444 17 I N -0.958 119.672 120.570 0.101 0.000 2.252 17 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 17 I C 2.745 178.986 176.117 0.208 0.000 1.102 17 I CA 1.285 62.715 61.300 0.217 0.000 1.385 17 I CB -0.284 37.775 38.000 0.098 0.000 1.064 17 I HN 0.283 nan 8.210 nan 0.000 0.414 18 R N -0.122 120.464 120.500 0.143 0.000 2.115 18 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 18 R C 2.294 178.667 176.300 0.122 0.000 1.111 18 R CA 1.440 57.619 56.100 0.132 0.000 0.976 18 R CB -0.424 29.937 30.300 0.102 0.000 0.870 18 R HN 0.270 nan 8.270 nan 0.000 0.445 19 F N 0.416 120.331 119.950 -0.058 0.000 2.102 19 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 19 F C 1.624 177.392 175.800 -0.053 0.000 1.105 19 F CA 1.361 59.292 58.000 -0.114 0.000 1.239 19 F CB -0.273 38.572 39.000 -0.259 0.000 0.991 19 F HN -0.096 nan 8.300 nan 0.000 0.474 20 Y N 0.920 121.278 120.300 0.096 0.000 2.207 20 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 20 Y C 2.639 178.499 175.900 -0.066 0.000 1.156 20 Y CA 1.702 59.795 58.100 -0.012 0.000 1.182 20 Y CB -1.156 37.369 38.460 0.109 0.000 0.979 20 Y HN 0.305 nan 8.280 nan 0.000 0.521 21 E N 0.440 120.731 120.200 0.151 0.000 2.047 21 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 21 E C 2.189 178.786 176.600 -0.005 0.000 0.987 21 E CA 1.218 57.671 56.400 0.087 0.000 0.799 21 E CB -0.181 29.580 29.700 0.102 0.000 0.752 21 E HN 0.594 nan 8.360 nan 0.000 0.449 22 E N 0.161 120.328 120.200 -0.055 0.000 2.160 22 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 22 E C 1.293 177.794 176.600 -0.165 0.000 0.991 22 E CA 1.169 57.509 56.400 -0.100 0.000 0.810 22 E CB 0.129 29.767 29.700 -0.102 0.000 0.742 22 E HN -0.049 nan 8.360 nan 0.000 0.466 23 K N -0.643 119.591 120.400 -0.276 0.000 2.417 23 K HA 0.157 4.477 4.320 -0.000 0.000 0.196 23 K C 0.442 176.975 176.600 -0.110 0.000 1.023 23 K CA 0.631 56.764 56.287 -0.256 0.000 1.122 23 K CB 0.523 32.746 32.500 -0.462 0.000 0.850 23 K HN 0.290 nan 8.250 nan 0.000 0.521 24 G N 1.095 109.859 108.800 -0.060 0.000 2.283 24 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 24 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 24 G C 0.553 175.456 174.900 0.004 0.000 1.029 24 G CA 0.595 45.687 45.100 -0.014 0.000 0.840 24 G HN 0.381 nan 8.290 nan 0.000 0.505 25 L N -1.043 120.195 121.223 0.024 0.000 2.446 25 L HA 0.295 4.635 4.340 -0.000 0.000 0.219 25 L C 1.418 178.300 176.870 0.020 0.000 1.116 25 L CA 0.916 55.776 54.840 0.033 0.000 0.844 25 L CB 0.066 42.181 42.059 0.093 0.000 0.970 25 L HN 0.465 nan 8.230 nan 0.000 0.457 26 V N -6.013 113.937 119.914 0.060 0.000 3.102 26 V HA 0.480 4.600 4.120 -0.000 0.000 0.312 26 V C 0.011 176.171 176.094 0.109 0.000 1.135 26 V CA -0.828 61.522 62.300 0.083 0.000 1.022 26 V CB 1.397 33.301 31.823 0.135 0.000 1.056 26 V HN -0.135 nan 8.190 nan 0.000 0.436 27 T N 3.870 118.499 114.554 0.126 0.000 2.888 27 T HA 0.320 4.670 4.350 -0.000 0.000 0.301 27 T C -2.473 172.361 174.700 0.223 0.000 1.001 27 T CA -0.024 62.148 62.100 0.119 0.000 1.147 27 T CB 0.446 69.331 68.868 0.028 0.000 0.931 27 T HN 0.723 nan 8.240 nan 0.000 0.541 28 P HA 0.158 nan 4.420 nan 0.000 0.267 28 P C -2.181 175.160 177.300 0.069 0.000 1.205 28 P CA -1.093 62.050 63.100 0.070 0.000 0.765 28 P CB -0.110 31.606 31.700 0.026 0.000 0.828 29 P HA 0.151 nan 4.420 nan 0.000 0.276 29 P C -0.222 176.965 177.300 -0.189 0.000 1.244 29 P CA -0.146 62.725 63.100 -0.381 0.000 0.801 29 P CB 0.578 31.604 31.700 -1.124 0.000 1.006 30 M N 1.495 121.023 119.600 -0.119 0.000 2.055 30 M HA 0.231 4.711 4.480 -0.000 0.000 0.279 30 M C 1.005 177.246 176.300 -0.098 0.000 1.236 30 M CA 0.040 55.297 55.300 -0.070 0.000 1.074 30 M CB -0.202 32.382 32.600 -0.026 0.000 1.394 30 M HN 0.273 nan 8.290 nan 0.000 0.492 31 R N 0.112 120.576 120.500 -0.060 0.000 2.589 31 R HA 0.446 4.786 4.340 -0.000 0.000 0.293 31 R C -0.116 176.164 176.300 -0.033 0.000 0.963 31 R CA -0.496 55.573 56.100 -0.052 0.000 0.905 31 R CB 1.123 31.389 30.300 -0.058 0.000 1.144 31 R HN 0.853 nan 8.270 nan 0.000 0.459 32 S N 0.882 116.575 115.700 -0.012 0.000 2.641 32 S HA 0.100 4.570 4.470 -0.000 0.000 0.261 32 S C 1.022 175.602 174.600 -0.034 0.000 1.257 32 S CA -0.572 57.633 58.200 0.008 0.000 0.983 32 S CB 0.881 64.130 63.200 0.080 0.000 0.990 32 S HN 0.475 nan 8.310 nan 0.000 0.572 33 E N 1.126 121.316 120.200 -0.017 0.000 2.118 33 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 33 E C 1.296 177.846 176.600 -0.084 0.000 0.992 33 E CA 1.465 57.844 56.400 -0.035 0.000 0.804 33 E CB -0.717 28.977 29.700 -0.010 0.000 0.741 33 E HN 0.720 nan 8.360 nan 0.000 0.458 34 N N -0.697 117.930 118.700 -0.122 0.000 2.383 34 N HA 0.106 4.846 4.740 -0.000 0.000 0.192 34 N C 0.743 175.927 175.510 -0.543 0.000 1.141 34 N CA 0.749 53.632 53.050 -0.278 0.000 0.851 34 N CB 0.844 39.198 38.487 -0.222 0.000 0.976 34 N HN 0.229 nan 8.380 nan 0.000 0.465 35 G N -0.562 108.022 108.800 -0.359 0.000 2.136 35 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.242 35 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.242 35 G C -0.470 174.243 174.900 -0.311 0.000 0.989 35 G CA -0.301 44.608 45.100 -0.318 0.000 0.682 35 G HN 0.400 nan 8.290 nan 0.000 0.522 36 Y N 0.066 120.363 120.300 -0.006 0.000 2.352 36 Y HA 0.603 5.152 4.550 -0.000 0.000 0.326 36 Y C 1.396 177.281 175.900 -0.025 0.000 1.166 36 Y CA -1.189 56.911 58.100 0.000 0.000 1.182 36 Y CB 0.824 39.296 38.460 0.019 0.000 1.216 36 Y HN 0.079 nan 8.280 nan 0.000 0.474 37 R N 1.189 121.772 120.500 0.138 0.000 2.570 37 R HA 0.175 4.514 4.340 -0.000 0.000 0.277 37 R C -0.739 175.514 176.300 -0.077 0.000 1.039 37 R CA 0.292 56.348 56.100 -0.074 0.000 1.065 37 R CB 0.126 30.348 30.300 -0.130 0.000 0.964 37 R HN 0.562 nan 8.270 nan 0.000 0.428 38 T N 3.350 117.762 114.554 -0.236 0.000 2.812 38 T HA 0.348 4.698 4.350 -0.000 0.000 0.282 38 T C -0.998 173.535 174.700 -0.280 0.000 0.990 38 T CA -0.608 61.436 62.100 -0.094 0.000 0.960 38 T CB 0.502 69.362 68.868 -0.013 0.000 0.948 38 T HN 0.275 nan 8.240 nan 0.000 0.438 39 Y N 1.622 121.901 120.300 -0.035 0.000 2.419 39 Y HA 0.613 5.163 4.550 -0.000 0.000 0.328 39 Y C 1.316 177.329 175.900 0.188 0.000 1.162 39 Y CA -0.889 57.203 58.100 -0.014 0.000 1.174 39 Y CB 1.415 39.835 38.460 -0.067 0.000 1.228 39 Y HN 0.707 nan 8.280 nan 0.000 0.473 40 T N -2.330 112.572 114.554 0.580 0.000 2.841 40 T HA 0.225 4.575 4.350 -0.000 0.000 0.276 40 T C 0.761 175.603 174.700 0.237 0.000 1.003 40 T CA -0.710 61.568 62.100 0.296 0.000 0.995 40 T CB 1.429 70.403 68.868 0.177 0.000 1.260 40 T HN 0.504 nan 8.240 nan 0.000 0.581 41 Q N 0.030 119.909 119.800 0.130 0.000 2.170 41 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 41 Q C 2.330 178.387 176.000 0.095 0.000 0.976 41 Q CA 2.135 57.999 55.803 0.102 0.000 0.858 41 Q CB -0.578 28.204 28.738 0.072 0.000 0.907 41 Q HN 0.833 nan 8.270 nan 0.000 0.433 42 Q N -1.147 118.681 119.800 0.046 0.000 2.096 42 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 42 Q C 1.684 177.689 176.000 0.008 0.000 0.982 42 Q CA 1.667 57.479 55.803 0.015 0.000 0.850 42 Q CB -0.234 28.433 28.738 -0.118 0.000 0.901 42 Q HN 0.624 nan 8.270 nan 0.000 0.422 43 H N 0.344 119.498 119.070 0.140 0.000 2.353 43 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 43 H C 2.270 177.655 175.328 0.096 0.000 1.090 43 H CA 1.509 57.654 56.048 0.162 0.000 1.327 43 H CB -0.129 29.825 29.762 0.320 0.000 1.383 43 H HN 0.331 nan 8.280 nan 0.000 0.508 44 L N 0.701 122.038 121.223 0.189 0.000 2.046 44 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 44 L C 2.246 179.118 176.870 0.003 0.000 1.077 44 L CA 0.932 55.818 54.840 0.076 0.000 0.747 44 L CB -0.332 41.763 42.059 0.061 0.000 0.896 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 N N 0.119 118.818 118.700 -0.001 0.000 2.142 45 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 45 N C 1.717 177.059 175.510 -0.280 0.000 1.023 45 N CA 1.227 54.197 53.050 -0.134 0.000 0.852 45 N CB -0.182 38.281 38.487 -0.040 0.000 0.998 45 N HN 0.440 nan 8.380 nan 0.000 0.424 46 E N 0.787 120.908 120.200 -0.133 0.000 2.051 46 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 46 E C 2.081 178.579 176.600 -0.170 0.000 0.991 46 E CA 0.643 56.956 56.400 -0.145 0.000 0.799 46 E CB -0.157 29.550 29.700 0.012 0.000 0.748 46 E HN 0.275 nan 8.360 nan 0.000 0.449 47 L N 0.716 121.880 121.223 -0.098 0.000 2.141 47 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 47 L C 2.529 179.312 176.870 -0.144 0.000 1.094 47 L CA 1.051 55.813 54.840 -0.129 0.000 0.763 47 L CB -0.437 41.605 42.059 -0.028 0.000 0.908 47 L HN 0.171 nan 8.230 nan 0.000 0.437 48 T N 0.058 114.534 114.554 -0.131 0.000 2.737 48 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 48 T C 1.935 176.538 174.700 -0.162 0.000 1.038 48 T CA 0.968 62.994 62.100 -0.123 0.000 1.144 48 T CB -0.165 68.633 68.868 -0.116 0.000 0.866 48 T HN 0.216 nan 8.240 nan 0.000 0.434 49 L N 0.435 121.511 121.223 -0.245 0.000 2.042 49 L HA -0.092 4.247 4.340 -0.000 0.000 0.210 49 L C 2.365 179.109 176.870 -0.210 0.000 1.076 49 L CA 1.263 55.942 54.840 -0.268 0.000 0.749 49 L CB -0.320 41.495 42.059 -0.408 0.000 0.893 49 L HN 0.230 nan 8.230 nan 0.000 0.432 50 L N 0.115 121.198 121.223 -0.234 0.000 2.017 50 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 50 L C 2.783 179.567 176.870 -0.144 0.000 1.073 50 L CA 1.780 56.471 54.840 -0.248 0.000 0.745 50 L CB -0.750 41.022 42.059 -0.478 0.000 0.894 50 L HN 0.212 nan 8.230 nan 0.000 0.432 51 R N -1.083 119.347 120.500 -0.117 0.000 2.073 51 R HA -0.165 4.174 4.340 -0.000 0.000 0.234 51 R C 2.189 178.490 176.300 0.000 0.000 1.134 51 R CA 1.674 57.763 56.100 -0.019 0.000 0.952 51 R CB -0.150 30.146 30.300 -0.007 0.000 0.850 51 R HN 0.522 nan 8.270 nan 0.000 0.433 52 Q N -0.400 119.384 119.800 -0.026 0.000 2.119 52 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 52 Q C 2.137 178.165 176.000 0.046 0.000 0.972 52 Q CA 1.294 57.097 55.803 -0.000 0.000 0.847 52 Q CB -0.054 28.667 28.738 -0.027 0.000 0.903 52 Q HN 0.407 nan 8.270 nan 0.000 0.433 53 A N 1.701 124.535 122.820 0.024 0.000 1.877 53 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 53 A C 2.117 179.859 177.584 0.263 0.000 1.186 53 A CA 1.134 53.246 52.037 0.125 0.000 0.620 53 A CB -0.357 18.588 19.000 -0.091 0.000 0.822 53 A HN 0.149 nan 8.150 nan 0.000 0.443 54 R N -0.346 120.243 120.500 0.148 0.000 2.080 54 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 54 R C 2.263 178.630 176.300 0.113 0.000 1.137 54 R CA 1.804 57.991 56.100 0.145 0.000 0.943 54 R CB -0.882 29.490 30.300 0.120 0.000 0.846 54 R HN 0.739 nan 8.270 nan 0.000 0.431 55 Q N 0.012 119.864 119.800 0.087 0.000 2.234 55 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 55 Q C 1.710 177.745 176.000 0.059 0.000 0.980 55 Q CA 1.007 56.846 55.803 0.061 0.000 0.869 55 Q CB 0.023 28.788 28.738 0.044 0.000 0.912 55 Q HN 0.076 nan 8.270 nan 0.000 0.436 56 V N -1.008 118.962 119.914 0.093 0.000 3.514 56 V HA 0.213 4.333 4.120 -0.000 0.000 0.301 56 V C 0.817 176.897 176.094 -0.024 0.000 1.346 56 V CA 1.160 63.498 62.300 0.064 0.000 1.156 56 V CB 0.259 32.154 31.823 0.120 0.000 1.029 56 V HN 0.564 nan 8.190 nan 0.000 0.428 57 G N -0.147 108.643 108.800 -0.018 0.000 2.316 57 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.203 57 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.203 57 G C 0.001 174.798 174.900 -0.171 0.000 0.999 57 G CA -0.145 44.875 45.100 -0.133 0.000 0.649 57 G HN 0.390 nan 8.290 nan 0.000 0.489 58 F N 3.030 122.991 119.950 0.018 0.000 2.471 58 F HA 0.465 4.992 4.527 -0.000 0.000 0.353 58 F C 1.169 176.985 175.800 0.026 0.000 1.113 58 F CA -0.062 57.949 58.000 0.017 0.000 1.262 58 F CB 0.536 39.541 39.000 0.010 0.000 1.146 58 F HN 0.415 nan 8.300 nan 0.000 0.578 59 N N 1.740 120.562 118.700 0.205 0.000 2.364 59 N HA 0.185 4.925 4.740 -0.000 0.000 0.264 59 N C 0.743 176.349 175.510 0.159 0.000 1.263 59 N CA -0.572 52.564 53.050 0.143 0.000 0.959 59 N CB 0.289 38.835 38.487 0.098 0.000 1.204 59 N HN 0.633 nan 8.380 nan 0.000 0.550 60 L N -0.936 120.377 121.223 0.149 0.000 1.971 60 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 60 L C 2.548 179.493 176.870 0.125 0.000 1.072 60 L CA 2.032 56.975 54.840 0.171 0.000 0.758 60 L CB -0.521 41.663 42.059 0.208 0.000 0.889 60 L HN 0.790 nan 8.230 nan 0.000 0.433 61 E N 0.026 120.288 120.200 0.104 0.000 2.070 61 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 61 E C 1.951 178.587 176.600 0.061 0.000 1.004 61 E CA 1.818 58.261 56.400 0.072 0.000 0.805 61 E CB -0.003 29.735 29.700 0.063 0.000 0.744 61 E HN 0.515 nan 8.360 nan 0.000 0.451 62 E N -0.006 120.250 120.200 0.093 0.000 2.077 62 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 62 E C 2.285 178.882 176.600 -0.005 0.000 0.989 62 E CA 1.293 57.753 56.400 0.100 0.000 0.800 62 E CB -0.039 29.822 29.700 0.269 0.000 0.746 62 E HN 0.143 nan 8.360 nan 0.000 0.452 63 S N 0.392 116.103 115.700 0.018 0.000 2.383 63 S HA -0.102 4.367 4.470 -0.000 0.000 0.227 63 S C 2.069 176.614 174.600 -0.092 0.000 1.026 63 S CA 0.974 59.127 58.200 -0.079 0.000 0.981 63 S CB -0.404 62.792 63.200 -0.007 0.000 0.818 63 S HN 0.487 nan 8.310 nan 0.000 0.472 64 G N 1.412 110.192 108.800 -0.032 0.000 2.422 64 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 64 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 64 G C 1.249 176.122 174.900 -0.046 0.000 1.146 64 G CA 0.567 45.648 45.100 -0.032 0.000 0.769 64 G HN 0.526 nan 8.290 nan 0.000 0.547 65 E N 0.062 120.232 120.200 -0.049 0.000 2.106 65 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 65 E C 2.543 179.086 176.600 -0.096 0.000 0.984 65 E CA 0.350 56.714 56.400 -0.060 0.000 0.806 65 E CB -0.162 29.512 29.700 -0.044 0.000 0.750 65 E HN 0.393 nan 8.360 nan 0.000 0.458 66 L N 0.596 121.732 121.223 -0.145 0.000 2.083 66 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 66 L C 2.464 179.282 176.870 -0.087 0.000 1.083 66 L CA 0.628 55.362 54.840 -0.176 0.000 0.752 66 L CB -0.374 41.490 42.059 -0.324 0.000 0.899 66 L HN 0.041 nan 8.230 nan 0.000 0.433 67 V N 0.298 120.167 119.914 -0.075 0.000 2.343 67 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 67 V C 2.038 178.171 176.094 0.065 0.000 1.051 67 V CA 2.112 64.415 62.300 0.005 0.000 1.036 67 V CB -0.758 31.044 31.823 -0.036 0.000 0.654 67 V HN 0.526 nan 8.190 nan 0.000 0.451 68 N N 0.138 118.833 118.700 -0.009 0.000 2.069 68 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 68 N C 1.833 177.301 175.510 -0.071 0.000 1.031 68 N CA 1.303 54.333 53.050 -0.033 0.000 0.852 68 N CB -0.237 38.218 38.487 -0.054 0.000 1.018 68 N HN 0.365 nan 8.380 nan 0.000 0.423 69 L N -0.038 121.119 121.223 -0.109 0.000 2.083 69 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 69 L C 2.217 179.044 176.870 -0.071 0.000 1.083 69 L CA 0.841 55.558 54.840 -0.205 0.000 0.752 69 L CB -0.484 41.443 42.059 -0.220 0.000 0.899 69 L HN 0.211 nan 8.230 nan 0.000 0.433 70 F N 1.577 121.455 119.950 -0.121 0.000 2.095 70 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 70 F C 2.336 178.101 175.800 -0.058 0.000 1.104 70 F CA 1.662 59.614 58.000 -0.080 0.000 1.232 70 F CB -0.399 38.551 39.000 -0.085 0.000 0.987 70 F HN 0.103 nan 8.300 nan 0.000 0.475 71 N N 0.420 118.956 118.700 -0.274 0.000 2.512 71 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 71 N C -0.025 175.347 175.510 -0.230 0.000 1.073 71 N CA 0.677 53.517 53.050 -0.350 0.000 0.911 71 N CB -0.699 37.707 38.487 -0.135 0.000 0.964 71 N HN 0.356 nan 8.380 nan 0.000 0.447 72 D N 1.148 121.459 120.400 -0.149 0.000 2.383 72 D HA 0.075 4.715 4.640 -0.000 0.000 0.252 72 D C -1.449 174.830 176.300 -0.034 0.000 1.166 72 D CA -1.740 52.229 54.000 -0.052 0.000 0.879 72 D CB 1.669 42.479 40.800 0.017 0.000 1.164 72 D HN -0.014 nan 8.370 nan 0.000 0.462 73 P HA -0.141 nan 4.420 nan 0.000 0.215 73 P C 0.586 177.882 177.300 -0.007 0.000 1.153 73 P CA 0.988 64.063 63.100 -0.042 0.000 0.853 73 P CB 0.170 31.847 31.700 -0.039 0.000 0.788 77 S N 0.792 116.549 115.700 0.095 0.000 2.393 77 S HA -0.321 4.148 4.470 -0.000 0.000 0.234 77 S C 2.474 177.111 174.600 0.062 0.000 1.064 77 S CA 1.901 60.142 58.200 0.067 0.000 1.088 77 S CB -0.181 63.043 63.200 0.040 0.000 0.939 77 S HN 0.655 nan 8.310 nan 0.000 0.448 78 A N 1.293 124.145 122.820 0.052 0.000 1.877 78 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 78 A C 1.933 179.554 177.584 0.061 0.000 1.186 78 A CA 2.067 54.132 52.037 0.046 0.000 0.620 78 A CB -0.943 18.076 19.000 0.032 0.000 0.822 78 A HN 0.535 nan 8.150 nan 0.000 0.443 79 D N -0.401 120.050 120.400 0.084 0.000 2.084 79 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 79 D C 1.790 178.133 176.300 0.071 0.000 0.990 79 D CA 1.777 55.828 54.000 0.086 0.000 0.826 79 D CB -0.213 40.663 40.800 0.127 0.000 0.971 79 D HN 0.130 nan 8.370 nan 0.000 0.453 80 V N 0.469 120.424 119.914 0.069 0.000 2.392 80 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 80 V C 2.532 178.667 176.094 0.068 0.000 1.059 80 V CA 1.941 64.269 62.300 0.047 0.000 1.051 80 V CB -0.651 31.193 31.823 0.035 0.000 0.658 80 V HN 0.286 nan 8.190 nan 0.000 0.455 81 K N 0.153 120.593 120.400 0.067 0.000 2.057 81 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 81 K C 2.440 179.083 176.600 0.071 0.000 1.049 81 K CA 1.533 57.860 56.287 0.067 0.000 0.931 81 K CB -0.167 32.364 32.500 0.052 0.000 0.714 81 K HN 0.327 nan 8.250 nan 0.000 0.440 82 R N 0.752 121.292 120.500 0.066 0.000 2.073 82 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 82 R C 2.216 178.566 176.300 0.083 0.000 1.134 82 R CA 1.611 57.749 56.100 0.063 0.000 0.952 82 R CB -0.068 30.265 30.300 0.056 0.000 0.850 82 R HN 0.168 nan 8.270 nan 0.000 0.433 83 R N -0.677 119.886 120.500 0.106 0.000 2.081 83 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 83 R C 2.306 178.750 176.300 0.240 0.000 1.131 83 R CA 2.050 58.250 56.100 0.167 0.000 0.960 83 R CB -0.340 30.061 30.300 0.168 0.000 0.856 83 R HN 0.272 nan 8.270 nan 0.000 0.436 84 T N 1.376 116.065 114.554 0.226 0.000 2.737 84 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 84 T C 1.822 176.582 174.700 0.100 0.000 1.038 84 T CA 0.969 63.210 62.100 0.236 0.000 1.144 84 T CB -0.101 68.883 68.868 0.193 0.000 0.866 84 T HN 0.121 nan 8.240 nan 0.000 0.434 85 L N 0.744 122.012 121.223 0.075 0.000 2.141 85 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 85 L C 2.891 179.774 176.870 0.022 0.000 1.094 85 L CA 0.957 55.820 54.840 0.040 0.000 0.763 85 L CB -0.444 41.637 42.059 0.038 0.000 0.908 85 L HN 0.146 nan 8.230 nan 0.000 0.437 86 E N 0.691 120.911 120.200 0.034 0.000 2.106 86 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 86 E C 2.055 178.640 176.600 -0.025 0.000 0.984 86 E CA 1.058 57.467 56.400 0.016 0.000 0.806 86 E CB 0.173 29.896 29.700 0.038 0.000 0.750 86 E HN 0.243 nan 8.360 nan 0.000 0.458 87 K N 0.172 120.533 120.400 -0.064 0.000 2.057 87 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 87 K C 2.040 178.556 176.600 -0.139 0.000 1.049 87 K CA 0.994 57.157 56.287 -0.206 0.000 0.931 87 K CB -0.258 31.936 32.500 -0.510 0.000 0.714 87 K HN -0.073 nan 8.250 nan 0.000 0.440 88 V N 0.972 120.839 119.914 -0.079 0.000 2.295 88 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 88 V C 2.347 178.423 176.094 -0.030 0.000 1.049 88 V CA 2.057 64.330 62.300 -0.046 0.000 1.024 88 V CB -0.887 30.925 31.823 -0.017 0.000 0.648 88 V HN 0.521 nan 8.190 nan 0.000 0.447 89 A N -0.657 122.151 122.820 -0.020 0.000 1.940 89 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 89 A C 2.289 179.866 177.584 -0.011 0.000 1.176 89 A CA 2.091 54.122 52.037 -0.010 0.000 0.631 89 A CB -0.522 18.476 19.000 -0.004 0.000 0.814 89 A HN 0.646 nan 8.150 nan 0.000 0.446 90 E N -0.221 119.963 120.200 -0.026 0.000 2.051 90 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 90 E C 1.875 178.475 176.600 0.000 0.000 0.991 90 E CA 1.282 57.666 56.400 -0.027 0.000 0.799 90 E CB -0.206 29.459 29.700 -0.058 0.000 0.748 90 E HN 0.679 nan 8.360 nan 0.000 0.449 91 I N 1.004 121.568 120.570 -0.010 0.000 2.315 91 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 91 I C 2.161 178.302 176.117 0.041 0.000 1.117 91 I CA 1.153 62.470 61.300 0.028 0.000 1.404 91 I CB -0.252 37.737 38.000 -0.018 0.000 1.071 91 I HN 0.151 nan 8.210 nan 0.000 0.419 92 E N 0.680 120.889 120.200 0.014 0.000 2.150 92 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 92 E C 2.299 178.915 176.600 0.027 0.000 0.985 92 E CA 0.826 57.232 56.400 0.011 0.000 0.814 92 E CB -0.047 29.654 29.700 0.002 0.000 0.752 92 E HN 0.466 nan 8.360 nan 0.000 0.466 93 R N -0.095 120.428 120.500 0.038 0.000 2.092 93 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 93 R C 2.406 178.763 176.300 0.095 0.000 1.119 93 R CA 1.182 57.309 56.100 0.045 0.000 0.970 93 R CB -0.300 30.017 30.300 0.027 0.000 0.864 93 R HN 0.183 nan 8.270 nan 0.000 0.440 94 H N 1.153 120.210 119.070 -0.022 0.000 2.321 94 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 94 H C 1.824 177.142 175.328 -0.017 0.000 1.087 94 H CA 1.530 57.566 56.048 -0.020 0.000 1.319 94 H CB -0.171 29.575 29.762 -0.026 0.000 1.379 94 H HN 0.083 nan 8.280 nan 0.000 0.501 95 I N 0.289 120.855 120.570 -0.008 0.000 2.286 95 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 95 I C 2.591 178.687 176.117 -0.035 0.000 1.115 95 I CA 1.672 62.924 61.300 -0.080 0.000 1.392 95 I CB -0.293 37.675 38.000 -0.054 0.000 1.065 95 I HN 0.401 nan 8.210 nan 0.000 0.418 96 E N 1.156 121.358 120.200 0.003 0.000 2.072 96 E HA -0.302 4.048 4.350 -0.000 0.000 0.191 96 E C 2.111 178.720 176.600 0.016 0.000 0.985 96 E CA 1.493 57.898 56.400 0.008 0.000 0.801 96 E CB -0.017 29.691 29.700 0.014 0.000 0.750 96 E HN 0.500 nan 8.360 nan 0.000 0.452 97 E N 0.410 120.635 120.200 0.043 0.000 2.077 97 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 97 E C 2.252 178.872 176.600 0.033 0.000 0.989 97 E CA 1.037 57.468 56.400 0.052 0.000 0.800 97 E CB -0.116 29.643 29.700 0.099 0.000 0.746 97 E HN 0.336 nan 8.360 nan 0.000 0.452 98 L N 0.429 121.658 121.223 0.009 0.000 2.083 98 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 98 L C 2.797 179.652 176.870 -0.025 0.000 1.083 98 L CA 1.372 56.194 54.840 -0.029 0.000 0.752 98 L CB -0.395 41.597 42.059 -0.113 0.000 0.899 98 L HN 0.249 nan 8.230 nan 0.000 0.433 99 Q N -0.954 118.830 119.800 -0.025 0.000 2.084 99 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 99 Q C 2.498 178.493 176.000 -0.009 0.000 0.978 99 Q CA 1.798 57.589 55.803 -0.019 0.000 0.844 99 Q CB -0.108 28.619 28.738 -0.018 0.000 0.898 99 Q HN 0.372 nan 8.270 nan 0.000 0.426 100 S N 0.101 115.799 115.700 -0.002 0.000 2.356 100 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 100 S C 1.928 176.529 174.600 0.002 0.000 1.032 100 S CA 1.100 59.301 58.200 0.002 0.000 1.005 100 S CB -0.041 63.163 63.200 0.007 0.000 0.867 100 S HN 0.284 nan 8.310 nan 0.000 0.449 101 M N 0.781 120.384 119.600 0.004 0.000 2.175 101 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 101 M C 2.486 178.786 176.300 -0.001 0.000 1.063 101 M CA 1.423 56.725 55.300 0.004 0.000 1.119 101 M CB -0.451 32.154 32.600 0.009 0.000 1.377 101 M HN 0.333 nan 8.290 nan 0.000 0.415 102 R N 0.880 121.376 120.500 -0.006 0.000 2.083 102 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 102 R C 1.362 177.659 176.300 -0.006 0.000 1.137 102 R CA 2.144 58.239 56.100 -0.009 0.000 0.951 102 R CB -0.285 30.006 30.300 -0.014 0.000 0.851 102 R HN 0.290 nan 8.270 nan 0.000 0.434 103 D N 0.463 120.860 120.400 -0.006 0.000 2.178 103 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 103 D C 2.064 178.363 176.300 -0.003 0.000 0.974 103 D CA 1.139 55.136 54.000 -0.004 0.000 0.841 103 D CB -0.182 40.616 40.800 -0.004 0.000 0.953 103 D HN 0.451 nan 8.370 nan 0.000 0.478 104 Q N -0.026 119.773 119.800 -0.001 0.000 2.079 104 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 104 Q C 2.468 178.467 176.000 -0.001 0.000 0.974 104 Q CA 0.650 56.453 55.803 -0.000 0.000 0.840 104 Q CB -0.036 28.703 28.738 0.001 0.000 0.898 104 Q HN 0.313 nan 8.270 nan 0.000 0.430 105 L N 0.303 121.525 121.223 -0.001 0.000 2.056 105 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 105 L C 2.257 179.126 176.870 -0.002 0.000 1.078 105 L CA 0.880 55.719 54.840 -0.002 0.000 0.749 105 L CB -0.321 41.736 42.059 -0.002 0.000 0.901 105 L HN 0.253 nan 8.230 nan 0.000 0.433 106 L N -0.607 120.614 121.223 -0.003 0.000 2.201 106 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 106 L C 2.794 179.663 176.870 -0.003 0.000 1.105 106 L CA 0.827 55.664 54.840 -0.003 0.000 0.775 106 L CB -0.591 41.465 42.059 -0.004 0.000 0.913 106 L HN 0.224 nan 8.230 nan 0.000 0.440 107 A N 0.127 122.945 122.820 -0.002 0.000 1.897 107 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 107 A C 2.219 179.802 177.584 -0.001 0.000 1.181 107 A CA 1.133 53.169 52.037 -0.002 0.000 0.620 107 A CB -0.520 18.479 19.000 -0.001 0.000 0.821 107 A HN 0.329 nan 8.150 nan 0.000 0.443 108 L N -0.760 120.463 121.223 -0.001 0.000 2.093 108 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 108 L C 3.079 179.949 176.870 -0.001 0.000 1.085 108 L CA 0.974 55.813 54.840 -0.001 0.000 0.755 108 L CB -0.523 41.535 42.059 -0.001 0.000 0.904 108 L HN 0.434 nan 8.230 nan 0.000 0.435 109 A N 0.394 123.213 122.820 -0.002 0.000 1.902 109 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 109 A C 2.040 179.623 177.584 -0.002 0.000 1.181 109 A CA 2.183 54.219 52.037 -0.002 0.000 0.623 109 A CB -0.745 18.253 19.000 -0.002 0.000 0.818 109 A HN 0.490 nan 8.150 nan 0.000 0.443 110 N N 0.091 118.790 118.700 -0.002 0.000 2.244 110 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 110 N C 1.528 177.037 175.510 -0.002 0.000 1.016 110 N CA 1.553 54.602 53.050 -0.002 0.000 0.866 110 N CB -0.284 38.201 38.487 -0.002 0.000 0.980 110 N HN 0.339 nan 8.380 nan 0.000 0.430 111 A N -0.488 122.331 122.820 -0.001 0.000 2.067 111 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 111 A C 1.123 178.707 177.584 -0.001 0.000 1.156 111 A CA 0.173 52.209 52.037 -0.001 0.000 0.683 111 A CB -0.869 18.130 19.000 -0.001 0.000 0.808 111 A HN 0.474 nan 8.150 nan 0.000 0.455 112 C N 1.032 120.331 119.300 -0.001 0.000 2.648 112 C HA 0.336 4.795 4.460 -0.000 0.000 0.419 112 C C -0.551 174.438 174.990 -0.001 0.000 1.352 112 C CA -1.090 57.927 59.018 -0.001 0.000 1.816 112 C CB 0.158 27.897 27.740 -0.001 0.000 2.598 112 C HN 0.448 nan 8.230 nan 0.000 0.598 113 P HA 0.103 nan 4.420 nan 0.000 0.220 113 P C 1.032 178.331 177.300 -0.001 0.000 1.148 113 P CA 1.834 64.933 63.100 -0.001 0.000 0.803 113 P CB -0.113 31.586 31.700 -0.001 0.000 0.782 114 G N 0.449 109.248 108.800 -0.001 0.000 2.305 114 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.287 114 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.287 114 G C -0.152 174.747 174.900 -0.001 0.000 1.036 114 G CA 0.605 45.704 45.100 -0.001 0.000 0.887 114 G HN 0.492 nan 8.290 nan 0.000 0.505 115 D N -1.819 118.580 120.400 -0.001 0.000 2.898 115 D HA 0.458 5.098 4.640 -0.000 0.000 0.266 115 D C 0.794 177.093 176.300 -0.001 0.000 1.173 115 D CA 0.059 54.058 54.000 -0.001 0.000 1.078 115 D CB -0.228 40.572 40.800 -0.001 0.000 1.326 115 D HN 0.078 nan 8.370 nan 0.000 0.622 116 D N -1.081 119.319 120.400 -0.001 0.000 2.325 116 D HA 0.086 4.726 4.640 -0.000 0.000 0.225 116 D C 0.154 176.453 176.300 -0.001 0.000 1.096 116 D CA -0.253 53.747 54.000 -0.001 0.000 0.844 116 D CB -0.523 40.276 40.800 -0.001 0.000 0.925 116 D HN 0.308 nan 8.370 nan 0.000 0.513 117 S N -0.979 114.721 115.700 -0.001 0.000 2.584 117 S HA 0.561 5.031 4.470 -0.000 0.000 0.273 117 S C 1.317 175.917 174.600 -0.001 0.000 1.311 117 S CA -0.300 57.900 58.200 -0.001 0.000 1.034 117 S CB 1.927 65.126 63.200 -0.001 0.000 0.939 117 S HN 0.149 nan 8.310 nan 0.000 0.513 118 A N 1.334 124.154 122.820 -0.001 0.000 2.066 118 A HA 0.081 4.400 4.320 -0.000 0.000 0.218 118 A C 0.655 178.239 177.584 -0.001 0.000 1.157 118 A CA 0.424 52.460 52.037 -0.001 0.000 0.670 118 A CB -0.669 18.331 19.000 -0.001 0.000 0.804 118 A HN 0.893 nan 8.150 nan 0.000 0.453 119 D N 0.228 120.628 120.400 -0.001 0.000 2.389 119 D HA 0.168 4.808 4.640 -0.000 0.000 0.263 119 D C -0.623 175.677 176.300 -0.001 0.000 1.255 119 D CA 0.682 54.682 54.000 -0.001 0.000 0.914 119 D CB 0.552 41.352 40.800 -0.001 0.000 1.116 119 D HN 0.222 nan 8.370 nan 0.000 0.502 120 C N 5.672 124.972 119.300 -0.000 0.000 2.478 120 C HA 0.295 4.755 4.460 -0.000 0.000 0.334 120 C C -1.757 173.232 174.990 -0.000 0.000 1.106 120 C CA -1.868 57.150 59.018 -0.001 0.000 1.363 120 C CB 0.928 28.667 27.740 -0.001 0.000 1.941 120 C HN 0.388 nan 8.230 nan 0.000 0.436 121 P HA -0.044 nan 4.420 nan 0.000 0.220 121 P C 1.466 178.765 177.300 -0.000 0.000 1.148 121 P CA 1.322 64.422 63.100 -0.000 0.000 0.803 121 P CB 0.167 31.867 31.700 -0.000 0.000 0.782 122 I N -1.186 119.384 120.570 -0.000 0.000 2.133 122 I HA -0.202 3.968 4.170 -0.000 0.000 0.238 122 I C 2.165 178.282 176.117 0.000 0.000 1.074 122 I CA 1.261 62.560 61.300 -0.000 0.000 1.342 122 I CB -0.649 37.351 38.000 -0.001 0.000 1.053 122 I HN -0.122 nan 8.210 nan 0.000 0.404 123 I N 0.838 121.408 120.570 -0.000 0.000 2.179 123 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 123 I C 2.574 178.691 176.117 0.000 0.000 1.088 123 I CA 1.640 62.940 61.300 0.000 0.000 1.357 123 I CB -1.136 36.864 38.000 -0.000 0.000 1.051 123 I HN 0.388 nan 8.210 nan 0.000 0.409 124 E N 0.891 121.091 120.200 0.000 0.000 2.118 124 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 124 E C 1.684 178.285 176.600 0.000 0.000 0.992 124 E CA 1.211 57.611 56.400 0.000 0.000 0.804 124 E CB 0.093 29.793 29.700 0.000 0.000 0.741 124 E HN 0.457 nan 8.360 nan 0.000 0.458 125 N N -0.162 118.539 118.700 0.000 0.000 2.422 125 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 125 N C 1.388 176.899 175.510 0.001 0.000 1.080 125 N CA 0.294 53.344 53.050 0.001 0.000 0.893 125 N CB 0.392 38.879 38.487 0.001 0.000 0.973 125 N HN 0.258 nan 8.380 nan 0.000 0.456 126 L N 0.295 121.519 121.223 0.001 0.000 2.529 126 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 126 L C 0.940 177.811 176.870 0.001 0.000 1.113 126 L CA 0.093 54.934 54.840 0.001 0.000 0.861 126 L CB 0.148 42.208 42.059 0.001 0.000 1.012 126 L HN 0.051 nan 8.230 nan 0.000 0.461 127 S N 0.000 115.701 115.700 0.001 0.000 2.498 127 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 127 S CA 0.000 58.200 58.200 0.001 0.000 1.107 127 S CB 0.000 63.200 63.200 0.001 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517