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 1bgf_1_A DATA FIRST_RESID 0 DATA SEQUENCE GGSQWNQVQQ LEIKFLEQVD QFYDDNFPME IRHLLAQWIE TQDWEVASNN DATA SEQUENCE ETMATILLQN LLIQLDEQLG RVSKEKNLLL IHNLKRIRKV LQGKFHGNPM DATA SEQUENCE HVAVVISNCL REERRILAAA NMPI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.912 174.900 0.019 0.000 0.946 0 G CA 0.000 45.107 45.100 0.012 0.000 0.502 1 G N 0.431 109.243 108.800 0.019 0.000 2.471 1 G HA2 0.751 4.711 3.960 0.000 0.000 0.332 1 G HA3 0.751 4.711 3.960 0.000 0.000 0.332 1 G C 0.492 175.418 174.900 0.044 0.000 1.176 1 G CA 0.193 45.311 45.100 0.031 0.000 0.949 1 G HN 1.097 nan 8.290 nan 0.000 0.488 2 S N -0.493 115.251 115.700 0.073 0.000 2.634 2 S HA 0.121 4.591 4.470 0.000 0.000 0.261 2 S C 1.354 176.019 174.600 0.108 0.000 1.271 2 S CA -0.098 58.163 58.200 0.102 0.000 0.985 2 S CB 1.464 64.760 63.200 0.159 0.000 0.968 2 S HN 0.748 nan 8.310 nan 0.000 0.568 3 Q N -0.046 119.832 119.800 0.129 0.000 2.124 3 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 3 Q C 1.799 177.914 176.000 0.193 0.000 0.977 3 Q CA 1.510 57.387 55.803 0.123 0.000 0.850 3 Q CB -0.179 28.637 28.738 0.130 0.000 0.901 3 Q HN 0.921 nan 8.270 nan 0.000 0.429 4 W N 1.107 122.434 121.300 0.046 0.000 2.358 4 W HA -0.235 4.425 4.660 0.000 0.000 0.303 4 W C 1.691 178.234 176.519 0.041 0.000 1.208 4 W CA 1.595 58.980 57.345 0.068 0.000 1.274 4 W CB -0.240 29.281 29.460 0.101 0.000 1.138 4 W HN 0.338 nan 8.180 nan 0.000 0.515 5 N N 0.355 119.107 118.700 0.086 0.000 2.166 5 N HA -0.250 4.490 4.740 0.000 0.000 0.186 5 N C 1.873 177.309 175.510 -0.124 0.000 1.019 5 N CA 2.119 55.140 53.050 -0.049 0.000 0.856 5 N CB -0.473 38.029 38.487 0.025 0.000 0.993 5 N HN 0.286 nan 8.380 nan 0.000 0.426 6 Q N -0.617 119.130 119.800 -0.087 0.000 2.079 6 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 6 Q C 2.020 177.876 176.000 -0.239 0.000 0.974 6 Q CA 1.285 57.014 55.803 -0.124 0.000 0.840 6 Q CB 0.052 28.745 28.738 -0.075 0.000 0.898 6 Q HN 0.239 nan 8.270 nan 0.000 0.430 7 V N 1.225 120.956 119.914 -0.306 0.000 2.407 7 V HA -0.281 3.840 4.120 0.000 0.000 0.248 7 V C 2.023 177.733 176.094 -0.640 0.000 1.055 7 V CA 1.803 63.773 62.300 -0.549 0.000 1.049 7 V CB -0.496 31.045 31.823 -0.469 0.000 0.662 7 V HN 0.390 nan 8.190 nan 0.000 0.455 8 Q N -0.633 118.841 119.800 -0.543 0.000 2.291 8 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 8 Q C 2.155 178.014 176.000 -0.235 0.000 0.970 8 Q CA 0.947 56.514 55.803 -0.395 0.000 0.876 8 Q CB -0.061 28.462 28.738 -0.359 0.000 0.935 8 Q HN 0.630 nan 8.270 nan 0.000 0.455 9 Q N -0.145 119.519 119.800 -0.226 0.000 2.424 9 Q HA 0.100 4.441 4.340 0.000 0.000 0.204 9 Q C 0.606 176.516 176.000 -0.149 0.000 0.933 9 Q CA 0.323 56.036 55.803 -0.149 0.000 0.929 9 Q CB 0.187 28.854 28.738 -0.118 0.000 1.037 9 Q HN 0.373 nan 8.270 nan 0.000 0.511 10 L N 1.644 122.721 121.223 -0.244 0.000 2.464 10 L HA 0.046 4.386 4.340 0.000 0.000 0.264 10 L C 0.845 177.687 176.870 -0.046 0.000 1.199 10 L CA -0.169 54.542 54.840 -0.215 0.000 0.818 10 L CB 0.295 42.059 42.059 -0.492 0.000 1.102 10 L HN -0.009 nan 8.230 nan 0.000 0.473 11 E N 0.814 121.029 120.200 0.025 0.000 2.413 11 E HA -0.077 4.273 4.350 0.000 0.000 0.263 11 E C 0.850 177.583 176.600 0.221 0.000 1.015 11 E CA -0.338 56.112 56.400 0.084 0.000 0.916 11 E CB 0.912 30.650 29.700 0.064 0.000 0.947 11 E HN 0.384 nan 8.360 nan 0.000 0.440 12 I N 3.824 124.492 120.570 0.164 0.000 2.423 12 I HA -0.274 3.896 4.170 0.000 0.000 0.254 12 I C 2.218 178.373 176.117 0.063 0.000 1.151 12 I CA 1.484 62.871 61.300 0.145 0.000 1.421 12 I CB -0.584 37.443 38.000 0.044 0.000 1.079 12 I HN 0.520 nan 8.210 nan 0.000 0.431 13 K N 0.331 120.775 120.400 0.073 0.000 2.360 13 K HA -0.218 4.102 4.320 0.000 0.000 0.201 13 K C 2.116 178.709 176.600 -0.012 0.000 1.046 13 K CA 1.694 57.989 56.287 0.014 0.000 0.940 13 K CB -1.060 31.462 32.500 0.037 0.000 0.748 13 K HN 0.402 nan 8.250 nan 0.000 0.465 14 F N 0.889 120.839 119.950 -0.000 0.000 2.234 14 F HA -0.009 4.518 4.527 0.000 0.000 0.299 14 F C 1.766 177.585 175.800 0.031 0.000 1.087 14 F CA 0.149 58.155 58.000 0.010 0.000 1.340 14 F CB -0.665 38.332 39.000 -0.005 0.000 1.031 14 F HN -0.073 nan 8.300 nan 0.000 0.500 15 L N 2.119 122.280 121.223 -1.771 0.000 2.089 15 L HA -0.253 4.087 4.340 0.000 0.000 0.213 15 L C 2.628 179.192 176.870 -0.510 0.000 1.079 15 L CA 2.401 56.365 54.840 -1.460 0.000 0.758 15 L CB -1.128 40.361 42.059 -0.950 0.000 0.891 15 L HN 0.548 nan 8.230 nan 0.000 0.433 16 E N -1.612 118.407 120.200 -0.302 0.000 2.209 16 E HA -0.297 4.054 4.350 0.000 0.000 0.196 16 E C 1.875 178.463 176.600 -0.020 0.000 0.993 16 E CA 1.418 57.750 56.400 -0.113 0.000 0.819 16 E CB -0.557 29.103 29.700 -0.066 0.000 0.745 16 E HN 0.690 nan 8.360 nan 0.000 0.477 17 Q N 0.814 120.611 119.800 -0.005 0.000 2.230 17 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 17 Q C 2.388 178.523 176.000 0.226 0.000 0.963 17 Q CA 1.572 57.442 55.803 0.112 0.000 0.866 17 Q CB 0.194 29.005 28.738 0.120 0.000 0.931 17 Q HN 0.451 nan 8.270 nan 0.000 0.452 18 V N -2.714 117.325 119.914 0.208 0.000 3.649 18 V HA -0.018 4.102 4.120 0.000 0.000 0.275 18 V C 1.335 177.736 176.094 0.512 0.000 1.281 18 V CA 1.112 63.651 62.300 0.399 0.000 1.143 18 V CB -0.105 31.964 31.823 0.410 0.000 0.892 18 V HN 0.087 nan 8.190 nan 0.000 0.441 19 D N 2.197 122.778 120.400 0.303 0.000 2.133 19 D HA -0.310 4.330 4.640 0.000 0.000 0.192 19 D C 2.181 178.634 176.300 0.254 0.000 1.001 19 D CA 2.233 56.383 54.000 0.250 0.000 0.844 19 D CB -0.111 40.754 40.800 0.109 0.000 0.944 19 D HN 0.713 nan 8.370 nan 0.000 0.447 20 Q N -0.488 119.406 119.800 0.158 0.000 2.488 20 Q HA -0.111 4.229 4.340 0.000 0.000 0.211 20 Q C 1.154 177.039 176.000 -0.191 0.000 0.967 20 Q CA 0.635 56.419 55.803 -0.033 0.000 0.926 20 Q CB -0.566 28.087 28.738 -0.142 0.000 0.992 20 Q HN 0.410 nan 8.270 nan 0.000 0.506 21 F N 0.023 119.997 119.950 0.039 0.000 2.797 21 F HA 0.201 4.728 4.527 0.000 0.000 0.302 21 F C 0.008 175.644 175.800 -0.274 0.000 1.130 21 F CA -0.003 57.927 58.000 -0.116 0.000 1.387 21 F CB 0.256 39.154 39.000 -0.170 0.000 1.107 21 F HN -0.072 nan 8.300 nan 0.000 0.577 22 Y N 0.659 121.062 120.300 0.170 0.000 2.341 22 Y HA 0.437 4.987 4.550 0.000 0.000 0.338 22 Y C -0.126 175.802 175.900 0.047 0.000 0.965 22 Y CA -1.575 56.586 58.100 0.101 0.000 1.108 22 Y CB 1.058 39.531 38.460 0.022 0.000 1.180 22 Y HN 0.009 nan 8.280 nan 0.000 0.458 23 D N -1.160 119.342 120.400 0.171 0.000 3.009 23 D HA 0.154 4.794 4.640 0.000 0.000 0.318 23 D C 0.027 176.389 176.300 0.103 0.000 1.273 23 D CA -0.533 53.533 54.000 0.111 0.000 1.001 23 D CB 0.276 41.124 40.800 0.080 0.000 1.411 23 D HN 0.247 nan 8.370 nan 0.000 0.577 24 D N -0.925 119.526 120.400 0.085 0.000 2.311 24 D HA -0.088 4.552 4.640 0.000 0.000 0.212 24 D C 0.883 177.244 176.300 0.102 0.000 0.972 24 D CA 0.770 54.816 54.000 0.077 0.000 0.887 24 D CB -0.029 40.812 40.800 0.068 0.000 0.915 24 D HN 0.294 nan 8.370 nan 0.000 0.497 25 N N -0.772 118.003 118.700 0.125 0.000 2.405 25 N HA -0.033 4.707 4.740 0.000 0.000 0.175 25 N C -0.268 175.362 175.510 0.201 0.000 1.051 25 N CA 0.190 53.316 53.050 0.126 0.000 0.899 25 N CB 0.929 39.455 38.487 0.066 0.000 1.000 25 N HN 0.081 nan 8.380 nan 0.000 0.451 26 F N 2.004 121.947 119.950 -0.012 0.000 3.240 26 F HA 0.345 4.872 4.527 0.000 0.000 0.370 26 F C -2.806 173.075 175.800 0.134 0.000 1.271 26 F CA -2.067 55.929 58.000 -0.006 0.000 1.224 26 F CB 1.607 40.533 39.000 -0.122 0.000 1.624 26 F HN -0.168 nan 8.300 nan 0.000 0.658 27 P HA 0.260 nan 4.420 nan 0.000 0.287 27 P C 0.661 177.684 177.300 -0.461 0.000 1.270 27 P CA -0.583 62.389 63.100 -0.212 0.000 0.844 27 P CB 1.889 33.508 31.700 -0.134 0.000 1.068 28 M N 0.850 120.155 119.600 -0.493 0.000 2.279 28 M HA -0.194 4.286 4.480 0.000 0.000 0.264 28 M C 1.376 177.443 176.300 -0.388 0.000 1.062 28 M CA 1.927 56.838 55.300 -0.648 0.000 1.099 28 M CB -0.332 31.818 32.600 -0.750 0.000 1.394 28 M HN 0.329 nan 8.290 nan 0.000 0.426 29 E N 0.452 120.496 120.200 -0.261 0.000 2.085 29 E HA -0.212 4.138 4.350 0.000 0.000 0.194 29 E C 1.728 178.252 176.600 -0.127 0.000 0.994 29 E CA 1.531 57.849 56.400 -0.137 0.000 0.801 29 E CB -0.219 29.425 29.700 -0.094 0.000 0.743 29 E HN 0.452 nan 8.360 nan 0.000 0.453 30 I N 0.424 120.874 120.570 -0.200 0.000 2.252 30 I HA -0.173 3.997 4.170 0.000 0.000 0.245 30 I C 2.346 178.384 176.117 -0.132 0.000 1.102 30 I CA 1.037 62.263 61.300 -0.124 0.000 1.385 30 I CB -0.903 37.065 38.000 -0.054 0.000 1.064 30 I HN 0.062 nan 8.210 nan 0.000 0.414 31 R N 0.422 120.707 120.500 -0.358 0.000 2.103 31 R HA -0.222 4.119 4.340 0.000 0.000 0.242 31 R C 2.564 178.505 176.300 -0.597 0.000 1.142 31 R CA 1.778 57.678 56.100 -0.334 0.000 0.960 31 R CB -0.784 29.235 30.300 -0.468 0.000 0.858 31 R HN 0.495 nan 8.270 nan 0.000 0.439 32 H N -0.302 118.372 119.070 -0.660 0.000 2.294 32 H HA 0.008 4.564 4.556 0.000 0.000 0.306 32 H C 1.860 177.084 175.328 -0.173 0.000 1.065 32 H CA 1.795 57.526 56.048 -0.528 0.000 1.343 32 H CB 0.021 29.699 29.762 -0.139 0.000 1.396 32 H HN 0.237 nan 8.280 nan 0.000 0.506 33 L N 0.636 121.794 121.223 -0.107 0.000 2.141 33 L HA -0.088 4.252 4.340 0.000 0.000 0.209 33 L C 1.498 178.328 176.870 -0.066 0.000 1.094 33 L CA 0.705 55.487 54.840 -0.097 0.000 0.763 33 L CB 0.040 42.102 42.059 0.005 0.000 0.908 33 L HN 0.215 nan 8.230 nan 0.000 0.437 34 L N -0.806 120.405 121.223 -0.021 0.000 3.141 34 L HA 0.288 4.628 4.340 0.000 0.000 0.267 34 L C 1.883 178.844 176.870 0.153 0.000 1.281 34 L CA -0.365 54.535 54.840 0.099 0.000 1.037 34 L CB 0.272 42.419 42.059 0.147 0.000 1.407 34 L HN 0.033 nan 8.230 nan 0.000 0.566 35 A N 0.002 122.833 122.820 0.018 0.000 1.892 35 A HA -0.261 4.059 4.320 0.000 0.000 0.218 35 A C 2.167 179.833 177.584 0.138 0.000 1.188 35 A CA 1.788 53.844 52.037 0.032 0.000 0.631 35 A CB -0.224 18.782 19.000 0.010 0.000 0.822 35 A HN 0.552 nan 8.150 nan 0.000 0.447 36 Q N -2.438 117.447 119.800 0.141 0.000 2.119 36 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 36 Q C 1.971 178.065 176.000 0.156 0.000 0.972 36 Q CA 1.595 57.479 55.803 0.135 0.000 0.847 36 Q CB -0.232 28.575 28.738 0.115 0.000 0.903 36 Q HN 0.894 nan 8.270 nan 0.000 0.433 37 W N 1.225 122.566 121.300 0.069 0.000 2.379 37 W HA -0.172 4.488 4.660 0.000 0.000 0.307 37 W C 1.716 178.328 176.519 0.156 0.000 1.200 37 W CA 0.863 58.260 57.345 0.087 0.000 1.297 37 W CB -0.075 29.434 29.460 0.082 0.000 1.140 37 W HN -0.007 nan 8.180 nan 0.000 0.507 38 I N 1.128 121.919 120.570 0.369 0.000 2.151 38 I HA -0.302 3.868 4.170 0.000 0.000 0.243 38 I C 1.879 178.118 176.117 0.203 0.000 1.080 38 I CA 1.940 63.444 61.300 0.339 0.000 1.339 38 I CB -1.548 36.656 38.000 0.339 0.000 1.039 38 I HN 0.184 nan 8.210 nan 0.000 0.409 39 E N -0.356 119.911 120.200 0.112 0.000 2.478 39 E HA -0.100 4.250 4.350 0.000 0.000 0.198 39 E C 1.702 178.281 176.600 -0.035 0.000 1.046 39 E CA 0.778 57.218 56.400 0.068 0.000 0.870 39 E CB 0.011 29.760 29.700 0.082 0.000 0.818 39 E HN 0.446 nan 8.360 nan 0.000 0.527 40 T N 0.676 115.137 114.554 -0.156 0.000 3.051 40 T HA 0.002 4.352 4.350 0.000 0.000 0.255 40 T C 0.608 175.078 174.700 -0.383 0.000 1.085 40 T CA 0.239 62.190 62.100 -0.249 0.000 1.109 40 T CB 0.262 68.963 68.868 -0.278 0.000 0.921 40 T HN 0.025 nan 8.240 nan 0.000 0.488 41 Q N 1.881 121.338 119.800 -0.572 0.000 2.260 41 Q HA 0.270 4.610 4.340 0.000 0.000 0.242 41 Q C -0.611 174.955 176.000 -0.724 0.000 0.932 41 Q CA -0.290 55.005 55.803 -0.846 0.000 0.891 41 Q CB 0.693 28.510 28.738 -1.534 0.000 1.222 41 Q HN 0.041 nan 8.270 nan 0.000 0.453 42 D N 0.954 120.982 120.400 -0.620 0.000 2.563 42 D HA 0.104 4.744 4.640 0.000 0.000 0.222 42 D C 0.045 176.128 176.300 -0.361 0.000 1.145 42 D CA -0.251 53.530 54.000 -0.364 0.000 1.001 42 D CB -0.224 40.433 40.800 -0.239 0.000 1.049 42 D HN 0.454 nan 8.370 nan 0.000 0.515 43 W N 1.373 122.591 121.300 -0.136 0.000 2.374 43 W HA -0.114 4.546 4.660 0.000 0.000 0.288 43 W C 1.911 178.373 176.519 -0.096 0.000 1.218 43 W CA 0.210 57.478 57.345 -0.128 0.000 1.245 43 W CB 0.117 29.476 29.460 -0.168 0.000 1.126 43 W HN 0.306 nan 8.180 nan 0.000 0.545 44 E N 0.309 120.575 120.200 0.109 0.000 2.051 44 E HA -0.190 4.160 4.350 0.000 0.000 0.192 44 E C 2.132 178.742 176.600 0.018 0.000 0.991 44 E CA 1.666 58.099 56.400 0.053 0.000 0.799 44 E CB -1.089 28.628 29.700 0.030 0.000 0.748 44 E HN 0.075 nan 8.360 nan 0.000 0.449 45 V N 1.025 120.927 119.914 -0.019 0.000 2.427 45 V HA -0.191 3.929 4.120 0.000 0.000 0.248 45 V C 2.201 178.280 176.094 -0.025 0.000 1.051 45 V CA 1.651 63.932 62.300 -0.031 0.000 1.048 45 V CB -0.831 30.957 31.823 -0.059 0.000 0.666 45 V HN 0.355 nan 8.190 nan 0.000 0.456 46 A N 0.638 123.437 122.820 -0.036 0.000 2.019 46 A HA -0.197 4.123 4.320 0.000 0.000 0.219 46 A C 2.530 180.139 177.584 0.042 0.000 1.164 46 A CA 1.974 54.003 52.037 -0.013 0.000 0.644 46 A CB -0.644 18.332 19.000 -0.040 0.000 0.805 46 A HN 0.674 nan 8.150 nan 0.000 0.449 47 S N 0.285 116.021 115.700 0.059 0.000 2.423 47 S HA -0.097 4.373 4.470 0.000 0.000 0.231 47 S C 1.125 175.749 174.600 0.039 0.000 1.014 47 S CA 1.220 59.455 58.200 0.058 0.000 0.965 47 S CB -0.426 62.805 63.200 0.052 0.000 0.785 47 S HN 0.579 nan 8.310 nan 0.000 0.495 48 N N 2.057 120.771 118.700 0.024 0.000 2.238 48 N HA 0.181 4.922 4.740 0.000 0.000 0.222 48 N C -0.651 174.865 175.510 0.009 0.000 1.133 48 N CA 0.022 53.082 53.050 0.017 0.000 0.854 48 N CB 0.147 38.640 38.487 0.010 0.000 1.041 48 N HN 0.451 nan 8.380 nan 0.000 0.510 49 N N 1.047 119.752 118.700 0.009 0.000 2.549 49 N HA 0.015 4.756 4.740 0.000 0.000 0.281 49 N C 0.727 176.240 175.510 0.005 0.000 1.084 49 N CA -0.035 53.016 53.050 0.000 0.000 0.862 49 N CB 1.958 40.438 38.487 -0.012 0.000 1.333 49 N HN 0.005 nan 8.380 nan 0.000 0.523 50 E N 2.072 122.274 120.200 0.003 0.000 2.048 50 E HA -0.226 4.124 4.350 0.000 0.000 0.202 50 E C 0.806 177.404 176.600 -0.002 0.000 1.021 50 E CA 2.443 58.843 56.400 -0.000 0.000 0.825 50 E CB 0.135 29.829 29.700 -0.009 0.000 0.756 50 E HN 0.581 nan 8.360 nan 0.000 0.454 51 T N 0.568 115.119 114.554 -0.005 0.000 2.684 51 T HA -0.185 4.165 4.350 0.000 0.000 0.267 51 T C 1.869 176.571 174.700 0.003 0.000 1.036 51 T CA 1.831 63.930 62.100 -0.002 0.000 1.148 51 T CB -0.207 68.658 68.868 -0.005 0.000 0.863 51 T HN 0.234 nan 8.240 nan 0.000 0.436 52 M N 0.719 120.313 119.600 -0.009 0.000 2.086 52 M HA -0.060 4.420 4.480 0.000 0.000 0.261 52 M C 2.846 179.140 176.300 -0.010 0.000 1.067 52 M CA 1.598 56.882 55.300 -0.027 0.000 1.116 52 M CB -0.522 32.046 32.600 -0.052 0.000 1.348 52 M HN 0.307 nan 8.290 nan 0.000 0.407 53 A N -0.038 122.795 122.820 0.021 0.000 1.933 53 A HA -0.145 4.175 4.320 0.000 0.000 0.218 53 A C 2.173 179.822 177.584 0.108 0.000 1.175 53 A CA 2.215 54.297 52.037 0.076 0.000 0.628 53 A CB -1.092 17.958 19.000 0.084 0.000 0.814 53 A HN 0.475 nan 8.150 nan 0.000 0.444 54 T N 0.284 114.882 114.554 0.074 0.000 2.737 54 T HA -0.073 4.278 4.350 0.000 0.000 0.265 54 T C 1.809 176.607 174.700 0.163 0.000 1.038 54 T CA 1.445 63.609 62.100 0.106 0.000 1.144 54 T CB -0.395 68.495 68.868 0.036 0.000 0.866 54 T HN 0.425 nan 8.240 nan 0.000 0.434 55 I N 0.881 121.512 120.570 0.101 0.000 2.163 55 I HA -0.165 4.005 4.170 0.000 0.000 0.243 55 I C 2.308 178.496 176.117 0.118 0.000 1.085 55 I CA 1.269 62.624 61.300 0.092 0.000 1.347 55 I CB -0.423 37.599 38.000 0.037 0.000 1.044 55 I HN 0.204 nan 8.210 nan 0.000 0.408 56 L N -0.285 120.991 121.223 0.088 0.000 2.046 56 L HA -0.234 4.106 4.340 0.000 0.000 0.208 56 L C 2.572 179.667 176.870 0.374 0.000 1.077 56 L CA 0.978 55.896 54.840 0.129 0.000 0.747 56 L CB -0.545 41.409 42.059 -0.176 0.000 0.896 56 L HN 0.303 nan 8.230 nan 0.000 0.432 57 L N -0.185 121.239 121.223 0.335 0.000 2.056 57 L HA -0.201 4.139 4.340 0.000 0.000 0.207 57 L C 2.543 179.541 176.870 0.213 0.000 1.078 57 L CA 1.679 56.718 54.840 0.331 0.000 0.749 57 L CB -0.587 41.663 42.059 0.319 0.000 0.901 57 L HN 0.219 nan 8.230 nan 0.000 0.433 58 Q N -0.629 119.281 119.800 0.183 0.000 2.096 58 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 58 Q C 1.913 177.920 176.000 0.011 0.000 0.982 58 Q CA 1.904 57.727 55.803 0.032 0.000 0.850 58 Q CB -0.229 28.542 28.738 0.055 0.000 0.901 58 Q HN 0.537 nan 8.270 nan 0.000 0.422 59 N N 0.308 119.067 118.700 0.098 0.000 2.270 59 N HA -0.113 4.627 4.740 0.000 0.000 0.181 59 N C 1.613 177.004 175.510 -0.198 0.000 1.016 59 N CA 0.573 53.664 53.050 0.068 0.000 0.870 59 N CB -0.210 38.463 38.487 0.309 0.000 0.979 59 N HN 0.147 nan 8.380 nan 0.000 0.431 60 L N 1.201 122.347 121.223 -0.129 0.000 2.017 60 L HA -0.014 4.326 4.340 0.000 0.000 0.208 60 L C 1.859 178.561 176.870 -0.279 0.000 1.073 60 L CA 1.382 55.976 54.840 -0.409 0.000 0.745 60 L CB -0.929 41.214 42.059 0.141 0.000 0.894 60 L HN 0.091 nan 8.230 nan 0.000 0.432 61 L N -0.965 120.179 121.223 -0.131 0.000 2.083 61 L HA -0.237 4.103 4.340 0.000 0.000 0.209 61 L C 2.533 179.309 176.870 -0.157 0.000 1.083 61 L CA 1.393 56.158 54.840 -0.125 0.000 0.752 61 L CB -0.408 41.581 42.059 -0.117 0.000 0.899 61 L HN 0.300 nan 8.230 nan 0.000 0.433 62 I N -1.032 119.432 120.570 -0.177 0.000 2.252 62 I HA -0.248 3.922 4.170 0.000 0.000 0.245 62 I C 2.623 178.615 176.117 -0.207 0.000 1.102 62 I CA 0.872 62.075 61.300 -0.161 0.000 1.385 62 I CB -0.228 37.696 38.000 -0.127 0.000 1.064 62 I HN 0.315 nan 8.210 nan 0.000 0.414 63 Q N 0.113 119.705 119.800 -0.346 0.000 2.124 63 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 63 Q C 2.266 178.118 176.000 -0.246 0.000 0.977 63 Q CA 1.324 56.897 55.803 -0.384 0.000 0.850 63 Q CB -0.638 27.645 28.738 -0.758 0.000 0.901 63 Q HN 0.386 nan 8.270 nan 0.000 0.429 64 L N 1.663 122.751 121.223 -0.224 0.000 2.042 64 L HA -0.185 4.155 4.340 0.000 0.000 0.210 64 L C 1.466 178.277 176.870 -0.099 0.000 1.076 64 L CA 1.980 56.740 54.840 -0.133 0.000 0.749 64 L CB -0.721 41.276 42.059 -0.103 0.000 0.893 64 L HN 0.035 nan 8.230 nan 0.000 0.432 65 D N -0.427 119.912 120.400 -0.102 0.000 2.144 65 D HA -0.173 4.468 4.640 0.000 0.000 0.199 65 D C 2.141 178.402 176.300 -0.066 0.000 0.984 65 D CA 1.272 55.227 54.000 -0.075 0.000 0.834 65 D CB 0.037 40.793 40.800 -0.073 0.000 0.955 65 D HN 0.519 nan 8.370 nan 0.000 0.465 66 E N 0.009 120.161 120.200 -0.080 0.000 2.077 66 E HA -0.180 4.170 4.350 0.000 0.000 0.193 66 E C 2.094 178.664 176.600 -0.049 0.000 0.989 66 E CA 0.677 57.039 56.400 -0.062 0.000 0.800 66 E CB 0.049 29.705 29.700 -0.072 0.000 0.746 66 E HN 0.267 nan 8.360 nan 0.000 0.452 67 Q N 0.514 120.278 119.800 -0.059 0.000 2.084 67 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 67 Q C 2.399 178.383 176.000 -0.026 0.000 0.978 67 Q CA 0.941 56.721 55.803 -0.039 0.000 0.844 67 Q CB -0.342 28.369 28.738 -0.045 0.000 0.898 67 Q HN 0.356 nan 8.270 nan 0.000 0.426 68 L N -0.235 120.969 121.223 -0.032 0.000 2.083 68 L HA -0.145 4.195 4.340 0.000 0.000 0.209 68 L C 2.269 179.129 176.870 -0.016 0.000 1.083 68 L CA 1.255 56.081 54.840 -0.022 0.000 0.752 68 L CB -0.715 41.327 42.059 -0.028 0.000 0.899 68 L HN 0.298 nan 8.230 nan 0.000 0.433 69 G N -0.631 108.157 108.800 -0.020 0.000 2.422 69 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 69 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 69 G C 1.713 176.608 174.900 -0.008 0.000 1.146 69 G CA 0.662 45.754 45.100 -0.014 0.000 0.769 69 G HN 0.277 nan 8.290 nan 0.000 0.547 70 R N 0.382 120.877 120.500 -0.008 0.000 2.062 70 R HA -0.057 4.283 4.340 0.000 0.000 0.231 70 R C 2.785 179.088 176.300 0.005 0.000 1.136 70 R CA 1.931 58.030 56.100 -0.001 0.000 0.948 70 R CB -0.458 29.841 30.300 -0.001 0.000 0.845 70 R HN 0.345 nan 8.270 nan 0.000 0.430 71 V N -1.491 118.427 119.914 0.006 0.000 2.759 71 V HA -0.080 4.040 4.120 0.000 0.000 0.256 71 V C 1.906 178.007 176.094 0.011 0.000 1.080 71 V CA 1.891 64.198 62.300 0.013 0.000 1.101 71 V CB -0.217 31.617 31.823 0.017 0.000 0.698 71 V HN 0.201 nan 8.190 nan 0.000 0.477 72 S N 0.379 116.083 115.700 0.006 0.000 2.355 72 S HA -0.153 4.317 4.470 0.000 0.000 0.222 72 S C 1.951 176.555 174.600 0.006 0.000 1.031 72 S CA 1.965 60.169 58.200 0.006 0.000 0.993 72 S CB -0.380 62.822 63.200 0.002 0.000 0.859 72 S HN 0.732 nan 8.310 nan 0.000 0.453 73 K N 1.194 121.597 120.400 0.004 0.000 2.097 73 K HA -0.087 4.233 4.320 0.000 0.000 0.206 73 K C 1.685 178.289 176.600 0.007 0.000 1.049 73 K CA 1.291 57.581 56.287 0.005 0.000 0.933 73 K CB -0.036 32.466 32.500 0.003 0.000 0.717 73 K HN 0.350 nan 8.250 nan 0.000 0.442 74 E N 0.334 120.540 120.200 0.009 0.000 2.482 74 E HA -0.043 4.307 4.350 0.000 0.000 0.196 74 E C -0.438 176.169 176.600 0.011 0.000 1.047 74 E CA 0.225 56.632 56.400 0.012 0.000 0.869 74 E CB 0.215 29.924 29.700 0.016 0.000 0.836 74 E HN 0.179 nan 8.360 nan 0.000 0.520 75 K N 1.071 121.478 120.400 0.010 0.000 3.096 75 K HA -0.174 4.146 4.320 0.000 0.000 0.266 75 K C -0.328 176.279 176.600 0.011 0.000 1.043 75 K CA 0.168 56.461 56.287 0.009 0.000 0.758 75 K CB -1.544 30.959 32.500 0.006 0.000 1.260 75 K HN 0.091 nan 8.250 nan 0.000 0.481 76 N N 1.883 120.592 118.700 0.016 0.000 2.555 76 N HA 0.102 4.843 4.740 0.000 0.000 0.244 76 N C 1.045 176.567 175.510 0.021 0.000 1.114 76 N CA -0.018 53.043 53.050 0.018 0.000 0.963 76 N CB 0.406 38.907 38.487 0.024 0.000 1.276 76 N HN 0.248 nan 8.380 nan 0.000 0.510 77 L N 2.175 123.406 121.223 0.013 0.000 1.990 77 L HA -0.250 4.090 4.340 0.000 0.000 0.213 77 L C 2.129 179.020 176.870 0.035 0.000 1.072 77 L CA 1.030 55.879 54.840 0.014 0.000 0.755 77 L CB -0.476 41.576 42.059 -0.012 0.000 0.889 77 L HN 0.432 nan 8.230 nan 0.000 0.432 78 L N 0.034 121.269 121.223 0.021 0.000 2.012 78 L HA -0.222 4.118 4.340 0.000 0.000 0.210 78 L C 2.358 179.274 176.870 0.076 0.000 1.073 78 L CA 1.793 56.658 54.840 0.041 0.000 0.748 78 L CB -0.489 41.578 42.059 0.015 0.000 0.891 78 L HN 0.111 nan 8.230 nan 0.000 0.431 79 L N -1.300 119.952 121.223 0.049 0.000 2.109 79 L HA -0.187 4.153 4.340 0.000 0.000 0.207 79 L C 2.501 179.396 176.870 0.042 0.000 1.086 79 L CA 1.205 56.069 54.840 0.040 0.000 0.760 79 L CB -0.420 41.660 42.059 0.033 0.000 0.910 79 L HN 0.277 nan 8.230 nan 0.000 0.437 80 I N -0.903 119.697 120.570 0.051 0.000 2.163 80 I HA -0.368 3.802 4.170 0.000 0.000 0.243 80 I C 2.713 178.868 176.117 0.063 0.000 1.085 80 I CA 1.444 62.771 61.300 0.045 0.000 1.347 80 I CB -0.634 37.393 38.000 0.046 0.000 1.044 80 I HN 0.356 nan 8.210 nan 0.000 0.408 81 H N 1.587 120.651 119.070 -0.010 0.000 2.290 81 H HA -0.175 4.381 4.556 0.000 0.000 0.298 81 H C 1.955 177.275 175.328 -0.012 0.000 1.087 81 H CA 2.277 58.319 56.048 -0.010 0.000 1.291 81 H CB -0.127 29.629 29.762 -0.010 0.000 1.369 81 H HN 0.429 nan 8.280 nan 0.000 0.492 82 N N 0.104 118.812 118.700 0.014 0.000 2.120 82 N HA -0.116 4.624 4.740 0.000 0.000 0.188 82 N C 2.335 177.799 175.510 -0.075 0.000 1.024 82 N CA 0.822 53.838 53.050 -0.057 0.000 0.852 82 N CB 0.099 38.590 38.487 0.006 0.000 1.003 82 N HN 0.262 nan 8.380 nan 0.000 0.424 83 L N 1.417 122.615 121.223 -0.042 0.000 2.046 83 L HA -0.167 4.173 4.340 0.000 0.000 0.208 83 L C 2.213 179.050 176.870 -0.055 0.000 1.077 83 L CA 1.239 56.053 54.840 -0.043 0.000 0.747 83 L CB -0.292 41.751 42.059 -0.027 0.000 0.896 83 L HN 0.150 nan 8.230 nan 0.000 0.432 84 K N -0.225 120.136 120.400 -0.066 0.000 2.097 84 K HA -0.144 4.176 4.320 0.000 0.000 0.206 84 K C 2.238 178.788 176.600 -0.083 0.000 1.049 84 K CA 1.091 57.337 56.287 -0.067 0.000 0.933 84 K CB -0.085 32.379 32.500 -0.061 0.000 0.717 84 K HN 0.301 nan 8.250 nan 0.000 0.442 85 R N 0.561 120.984 120.500 -0.128 0.000 2.092 85 R HA -0.016 4.324 4.340 0.000 0.000 0.231 85 R C 2.323 178.586 176.300 -0.063 0.000 1.119 85 R CA 1.010 57.041 56.100 -0.115 0.000 0.970 85 R CB -0.277 29.919 30.300 -0.173 0.000 0.864 85 R HN 0.168 nan 8.270 nan 0.000 0.440 86 I N 0.376 120.911 120.570 -0.058 0.000 2.179 86 I HA -0.291 3.879 4.170 0.000 0.000 0.242 86 I C 2.772 178.882 176.117 -0.011 0.000 1.088 86 I CA 1.175 62.458 61.300 -0.030 0.000 1.357 86 I CB -0.262 37.716 38.000 -0.037 0.000 1.051 86 I HN 0.137 nan 8.210 nan 0.000 0.409 87 R N 1.432 121.919 120.500 -0.022 0.000 2.096 87 R HA -0.229 4.111 4.340 0.000 0.000 0.240 87 R C 2.281 178.584 176.300 0.005 0.000 1.139 87 R CA 1.762 57.855 56.100 -0.013 0.000 0.952 87 R CB -0.089 30.194 30.300 -0.027 0.000 0.854 87 R HN 0.276 nan 8.270 nan 0.000 0.436 88 K N -0.308 120.091 120.400 -0.002 0.000 2.032 88 K HA -0.128 4.193 4.320 0.000 0.000 0.209 88 K C 2.048 178.670 176.600 0.037 0.000 1.048 88 K CA 1.751 58.046 56.287 0.013 0.000 0.927 88 K CB -0.121 32.376 32.500 -0.004 0.000 0.712 88 K HN 0.074 nan 8.250 nan 0.000 0.441 89 V N 1.986 121.918 119.914 0.030 0.000 2.295 89 V HA -0.234 3.886 4.120 0.000 0.000 0.246 89 V C 2.255 178.397 176.094 0.081 0.000 1.049 89 V CA 1.590 63.920 62.300 0.050 0.000 1.024 89 V CB -0.431 31.415 31.823 0.038 0.000 0.648 89 V HN 0.285 nan 8.190 nan 0.000 0.447 90 L N -0.626 120.643 121.223 0.077 0.000 2.131 90 L HA -0.225 4.115 4.340 0.000 0.000 0.210 90 L C 2.667 179.625 176.870 0.147 0.000 1.092 90 L CA 1.467 56.371 54.840 0.107 0.000 0.759 90 L CB -0.589 41.522 42.059 0.086 0.000 0.903 90 L HN 0.396 nan 8.230 nan 0.000 0.435 91 Q N -0.269 119.610 119.800 0.132 0.000 2.124 91 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 91 Q C 2.304 178.509 176.000 0.341 0.000 0.977 91 Q CA 1.483 57.408 55.803 0.203 0.000 0.850 91 Q CB -0.342 28.483 28.738 0.145 0.000 0.901 91 Q HN 0.608 nan 8.270 nan 0.000 0.429 92 G N 0.973 109.908 108.800 0.225 0.000 2.408 92 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 92 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 92 G C 1.407 176.432 174.900 0.207 0.000 1.150 92 G CA 0.442 45.668 45.100 0.209 0.000 0.776 92 G HN 0.078 nan 8.290 nan 0.000 0.542 93 K N 0.270 120.780 120.400 0.183 0.000 2.097 93 K HA -0.014 4.306 4.320 0.000 0.000 0.205 93 K C 2.042 178.738 176.600 0.160 0.000 1.050 93 K CA 0.559 56.940 56.287 0.157 0.000 0.938 93 K CB -0.772 31.820 32.500 0.152 0.000 0.718 93 K HN 0.421 nan 8.250 nan 0.000 0.442 94 F N 1.760 121.738 119.950 0.047 0.000 2.126 94 F HA -0.232 4.295 4.527 0.000 0.000 0.299 94 F C 1.846 177.564 175.800 -0.137 0.000 1.096 94 F CA 1.776 59.746 58.000 -0.050 0.000 1.255 94 F CB -0.267 38.665 39.000 -0.112 0.000 0.997 94 F HN 0.177 nan 8.300 nan 0.000 0.479 95 H N -0.866 118.217 119.070 0.023 0.000 2.548 95 H HA 0.191 4.747 4.556 0.000 0.000 0.268 95 H C 2.047 177.323 175.328 -0.087 0.000 0.975 95 H CA 0.698 56.693 56.048 -0.088 0.000 1.195 95 H CB -0.212 29.591 29.762 0.069 0.000 1.397 95 H HN 0.407 nan 8.280 nan 0.000 0.572 96 G N -0.282 108.541 108.800 0.039 0.000 2.571 96 G HA2 -0.059 3.901 3.960 0.000 0.000 0.225 96 G HA3 -0.059 3.901 3.960 0.000 0.000 0.225 96 G C 0.037 174.932 174.900 -0.009 0.000 1.731 96 G CA -0.314 44.801 45.100 0.025 0.000 0.858 96 G HN 0.332 nan 8.290 nan 0.000 0.611 97 N N 0.569 119.283 118.700 0.024 0.000 2.762 97 N HA 0.344 5.084 4.740 0.000 0.000 0.252 97 N C -2.081 173.473 175.510 0.074 0.000 1.269 97 N CA -1.360 51.713 53.050 0.039 0.000 0.799 97 N CB 2.340 40.863 38.487 0.061 0.000 1.173 97 N HN -0.082 nan 8.380 nan 0.000 0.516 98 P HA -0.116 nan 4.420 nan 0.000 0.218 98 P C 1.367 178.730 177.300 0.105 0.000 1.149 98 P CA 1.046 64.197 63.100 0.085 0.000 0.817 98 P CB 0.287 32.022 31.700 0.058 0.000 0.785 99 M N -2.081 117.570 119.600 0.086 0.000 2.159 99 M HA -0.220 4.260 4.480 0.000 0.000 0.263 99 M C 2.312 178.670 176.300 0.097 0.000 1.063 99 M CA 1.583 56.937 55.300 0.089 0.000 1.110 99 M CB -0.829 31.814 32.600 0.071 0.000 1.374 99 M HN 0.119 nan 8.290 nan 0.000 0.411 100 H N -0.329 118.759 119.070 0.031 0.000 2.389 100 H HA -0.107 4.449 4.556 0.000 0.000 0.299 100 H C 1.879 177.213 175.328 0.010 0.000 1.081 100 H CA 1.519 57.578 56.048 0.018 0.000 1.345 100 H CB 0.297 30.067 29.762 0.013 0.000 1.393 100 H HN 0.159 nan 8.280 nan 0.000 0.520 101 V N 1.268 121.141 119.914 -0.068 0.000 2.332 101 V HA -0.279 3.841 4.120 0.000 0.000 0.248 101 V C 3.011 178.977 176.094 -0.212 0.000 1.055 101 V CA 1.587 63.811 62.300 -0.126 0.000 1.038 101 V CB -1.143 30.694 31.823 0.023 0.000 0.651 101 V HN 0.555 nan 8.190 nan 0.000 0.450 102 A N -0.256 122.552 122.820 -0.020 0.000 1.933 102 A HA -0.158 4.162 4.320 0.000 0.000 0.218 102 A C 2.404 179.953 177.584 -0.059 0.000 1.175 102 A CA 2.068 54.174 52.037 0.115 0.000 0.628 102 A CB -0.670 18.493 19.000 0.272 0.000 0.814 102 A HN 0.340 nan 8.150 nan 0.000 0.444 103 V N -0.366 119.479 119.914 -0.114 0.000 2.261 103 V HA -0.250 3.870 4.120 0.000 0.000 0.246 103 V C 2.589 178.553 176.094 -0.217 0.000 1.047 103 V CA 2.100 64.321 62.300 -0.131 0.000 1.015 103 V CB -0.863 30.889 31.823 -0.118 0.000 0.642 103 V HN 0.381 nan 8.190 nan 0.000 0.446 104 V N -0.064 119.633 119.914 -0.362 0.000 2.295 104 V HA -0.272 3.849 4.120 0.000 0.000 0.246 104 V C 2.180 178.048 176.094 -0.376 0.000 1.049 104 V CA 2.304 64.415 62.300 -0.315 0.000 1.024 104 V CB -0.547 31.090 31.823 -0.310 0.000 0.648 104 V HN 0.449 nan 8.190 nan 0.000 0.447 105 I N -0.035 120.137 120.570 -0.664 0.000 2.226 105 I HA -0.207 3.963 4.170 0.000 0.000 0.245 105 I C 2.580 178.348 176.117 -0.580 0.000 1.100 105 I CA 1.519 62.184 61.300 -1.059 0.000 1.374 105 I CB -0.489 36.385 38.000 -1.876 0.000 1.057 105 I HN 0.257 nan 8.210 nan 0.000 0.413 106 S N 1.088 116.595 115.700 -0.322 0.000 2.359 106 S HA -0.174 4.296 4.470 0.000 0.000 0.224 106 S C 1.767 176.323 174.600 -0.074 0.000 1.035 106 S CA 1.548 59.693 58.200 -0.092 0.000 1.018 106 S CB -0.426 62.778 63.200 0.007 0.000 0.876 106 S HN 0.449 nan 8.310 nan 0.000 0.448 107 N N 0.889 119.557 118.700 -0.053 0.000 2.120 107 N HA -0.081 4.659 4.740 0.000 0.000 0.188 107 N C 1.939 177.469 175.510 0.033 0.000 1.024 107 N CA 1.018 54.104 53.050 0.061 0.000 0.852 107 N CB -1.069 37.517 38.487 0.166 0.000 1.003 107 N HN 0.455 nan 8.380 nan 0.000 0.424 108 C N 0.997 120.285 119.300 -0.020 0.000 2.432 108 C HA 0.013 4.473 4.460 0.000 0.000 0.277 108 C C 2.635 177.551 174.990 -0.124 0.000 1.249 108 C CA 0.432 59.387 59.018 -0.106 0.000 1.725 108 C CB -1.192 26.462 27.740 -0.143 0.000 2.028 108 C HN 0.394 nan 8.230 nan 0.000 0.477 109 L N 0.375 121.539 121.223 -0.098 0.000 2.083 109 L HA -0.108 4.232 4.340 0.000 0.000 0.209 109 L C 2.933 179.782 176.870 -0.036 0.000 1.083 109 L CA 1.878 56.699 54.840 -0.033 0.000 0.752 109 L CB -0.808 41.239 42.059 -0.021 0.000 0.899 109 L HN 0.410 nan 8.230 nan 0.000 0.433 110 R N 0.416 120.884 120.500 -0.054 0.000 2.092 110 R HA -0.212 4.128 4.340 0.000 0.000 0.231 110 R C 2.214 178.458 176.300 -0.092 0.000 1.119 110 R CA 1.460 57.532 56.100 -0.046 0.000 0.970 110 R CB 0.001 30.288 30.300 -0.021 0.000 0.864 110 R HN 0.193 nan 8.270 nan 0.000 0.440 111 E N 0.994 121.072 120.200 -0.202 0.000 2.077 111 E HA -0.204 4.146 4.350 0.000 0.000 0.193 111 E C 1.482 177.968 176.600 -0.191 0.000 0.989 111 E CA 1.896 58.088 56.400 -0.346 0.000 0.800 111 E CB 0.012 29.114 29.700 -0.997 0.000 0.746 111 E HN 0.469 nan 8.360 nan 0.000 0.452 112 E N -0.147 119.988 120.200 -0.108 0.000 2.077 112 E HA -0.163 4.187 4.350 0.000 0.000 0.193 112 E C 2.297 178.881 176.600 -0.028 0.000 0.989 112 E CA 0.979 57.372 56.400 -0.012 0.000 0.800 112 E CB -0.108 29.638 29.700 0.077 0.000 0.746 112 E HN 0.220 nan 8.360 nan 0.000 0.452 113 R N 0.543 121.027 120.500 -0.027 0.000 2.091 113 R HA -0.134 4.206 4.340 0.000 0.000 0.238 113 R C 2.498 178.781 176.300 -0.028 0.000 1.136 113 R CA 1.203 57.290 56.100 -0.022 0.000 0.959 113 R CB -0.319 29.972 30.300 -0.014 0.000 0.856 113 R HN 0.087 nan 8.270 nan 0.000 0.437 114 R N 1.144 121.622 120.500 -0.036 0.000 2.073 114 R HA -0.120 4.220 4.340 0.000 0.000 0.234 114 R C 2.235 178.523 176.300 -0.020 0.000 1.134 114 R CA 1.528 57.613 56.100 -0.025 0.000 0.952 114 R CB -0.249 30.034 30.300 -0.029 0.000 0.850 114 R HN 0.180 nan 8.270 nan 0.000 0.433 115 I N 0.950 121.506 120.570 -0.023 0.000 2.226 115 I HA -0.301 3.869 4.170 0.000 0.000 0.245 115 I C 2.251 178.342 176.117 -0.042 0.000 1.100 115 I CA 1.114 62.410 61.300 -0.007 0.000 1.374 115 I CB -0.196 37.826 38.000 0.038 0.000 1.057 115 I HN 0.253 nan 8.210 nan 0.000 0.413 116 L N 0.467 121.651 121.223 -0.065 0.000 2.083 116 L HA -0.200 4.140 4.340 0.000 0.000 0.209 116 L C 2.795 179.634 176.870 -0.051 0.000 1.083 116 L CA 1.349 56.140 54.840 -0.081 0.000 0.752 116 L CB -0.652 41.362 42.059 -0.075 0.000 0.899 116 L HN 0.243 nan 8.230 nan 0.000 0.433 117 A N -0.310 122.490 122.820 -0.033 0.000 1.968 117 A HA -0.039 4.282 4.320 0.000 0.000 0.217 117 A C 2.445 180.019 177.584 -0.016 0.000 1.169 117 A CA 1.436 53.460 52.037 -0.022 0.000 0.638 117 A CB -0.490 18.501 19.000 -0.015 0.000 0.812 117 A HN 0.384 nan 8.150 nan 0.000 0.446 118 A N -0.166 122.647 122.820 -0.012 0.000 2.016 118 A HA 0.515 4.835 4.320 0.000 0.000 0.217 118 A C 1.516 179.098 177.584 -0.004 0.000 1.162 118 A CA 0.754 52.790 52.037 -0.002 0.000 0.662 118 A CB -0.917 18.088 19.000 0.010 0.000 0.812 118 A HN 1.092 nan 8.150 nan 0.000 0.450 119 A N 1.228 124.038 122.820 -0.016 0.000 2.567 119 A HA 0.241 4.561 4.320 0.000 0.000 0.240 119 A C -0.008 177.566 177.584 -0.017 0.000 1.053 119 A CA -0.240 51.785 52.037 -0.021 0.000 0.755 119 A CB -0.213 18.753 19.000 -0.055 0.000 0.978 119 A HN 0.450 nan 8.150 nan 0.000 0.507 120 N N 1.880 120.575 118.700 -0.008 0.000 2.475 120 N HA 0.392 5.132 4.740 0.000 0.000 0.267 120 N C -0.564 174.937 175.510 -0.014 0.000 1.169 120 N CA 0.688 53.733 53.050 -0.007 0.000 0.947 120 N CB 0.663 39.150 38.487 -0.001 0.000 1.061 120 N HN 0.631 nan 8.380 nan 0.000 0.466 121 M N 2.674 122.265 119.600 -0.015 0.000 2.324 121 M HA 0.342 4.822 4.480 0.000 0.000 0.288 121 M C -2.304 173.988 176.300 -0.013 0.000 1.097 121 M CA -1.588 53.701 55.300 -0.018 0.000 0.928 121 M CB 2.438 35.023 32.600 -0.024 0.000 1.648 121 M HN 0.280 nan 8.290 nan 0.000 0.460 122 P HA 0.404 nan 4.420 nan 0.000 0.279 122 P C -0.899 176.395 177.300 -0.009 0.000 1.239 122 P CA -0.380 62.714 63.100 -0.009 0.000 0.789 122 P CB 0.952 32.648 31.700 -0.008 0.000 0.933 123 I N 0.000 120.565 120.570 -0.008 0.000 2.984 123 I HA 0.000 4.170 4.170 0.000 0.000 0.288 123 I CA 0.000 61.295 61.300 -0.007 0.000 1.566 123 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494