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 2xp8_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.899 176.870 0.049 0.000 1.165 7 L CA 0.000 54.853 54.840 0.022 0.000 0.813 7 L CB 0.000 42.136 42.059 0.128 0.000 0.961 8 P HA 0.279 nan 4.420 nan 0.000 0.271 8 P C -2.515 174.893 177.300 0.180 0.000 1.218 8 P CA -0.975 62.178 63.100 0.087 0.000 0.780 8 P CB -0.086 31.655 31.700 0.068 0.000 0.901 9 P HA 0.064 nan 4.420 nan 0.000 0.263 9 P C 0.996 178.347 177.300 0.084 0.000 1.175 9 P CA 1.366 64.536 63.100 0.116 0.000 0.761 9 P CB 0.162 31.908 31.700 0.077 0.000 0.794 10 G N 0.852 109.676 108.800 0.041 0.000 2.254 10 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.225 10 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.225 10 G C -0.525 174.196 174.900 -0.298 0.000 1.003 10 G CA -0.695 44.237 45.100 -0.280 0.000 0.622 10 G HN 0.425 nan 8.290 nan 0.000 0.507 11 W N 2.791 124.089 121.300 -0.003 0.000 2.316 11 W HA 0.582 5.241 4.660 -0.002 0.000 0.308 11 W C 0.498 177.123 176.519 0.177 0.000 1.106 11 W CA -0.404 56.978 57.345 0.062 0.000 1.262 11 W CB 0.859 30.331 29.460 0.020 0.000 1.233 11 W HN 0.348 nan 8.180 nan 0.000 0.447 12 E N 4.224 124.702 120.200 0.464 0.000 2.109 12 E HA 0.264 4.612 4.350 -0.002 0.000 0.278 12 E C -0.292 176.511 176.600 0.340 0.000 0.954 12 E CA -0.901 55.722 56.400 0.373 0.000 0.779 12 E CB 1.119 30.997 29.700 0.297 0.000 1.093 12 E HN 0.269 nan 8.360 nan 0.000 0.401 13 K N 2.463 123.023 120.400 0.268 0.000 2.550 13 K HA 0.156 4.475 4.320 -0.002 0.000 0.280 13 K C -0.980 175.513 176.600 -0.180 0.000 0.987 13 K CA 0.612 56.887 56.287 -0.021 0.000 1.048 13 K CB 0.409 32.910 32.500 0.002 0.000 0.879 13 K HN 0.665 nan 8.250 nan 0.000 0.491 14 A N 4.165 126.709 122.820 -0.460 0.000 2.609 14 A HA 0.500 4.819 4.320 -0.002 0.000 0.291 14 A C -1.440 175.793 177.584 -0.586 0.000 1.096 14 A CA -0.897 50.815 52.037 -0.543 0.000 0.684 14 A CB 1.565 20.110 19.000 -0.759 0.000 1.282 14 A HN 0.724 nan 8.150 nan 0.000 0.412 15 M N 1.018 120.432 119.600 -0.311 0.000 2.472 15 M HA 0.470 4.948 4.480 -0.002 0.000 0.331 15 M C -0.083 176.298 176.300 0.135 0.000 1.170 15 M CA -0.404 54.849 55.300 -0.079 0.000 1.009 15 M CB 1.736 34.325 32.600 -0.018 0.000 1.672 15 M HN 0.745 nan 8.290 nan 0.000 0.453 16 S N 2.131 118.046 115.700 0.358 0.000 2.481 16 S HA 0.139 4.608 4.470 -0.002 0.000 0.276 16 S C 0.880 175.617 174.600 0.228 0.000 1.247 16 S CA -0.250 58.210 58.200 0.433 0.000 1.053 16 S CB 0.695 64.200 63.200 0.509 0.000 0.925 16 S HN 0.803 nan 8.310 nan 0.000 0.491 17 R N 3.313 123.921 120.500 0.179 0.000 2.082 17 R HA -0.055 4.284 4.340 -0.002 0.000 0.234 17 R C 2.589 178.939 176.300 0.084 0.000 1.136 17 R CA 2.413 58.574 56.100 0.101 0.000 0.935 17 R CB -1.070 29.275 30.300 0.074 0.000 0.842 17 R HN 0.619 nan 8.270 nan 0.000 0.430 18 S N -1.213 114.540 115.700 0.088 0.000 2.402 18 S HA -0.083 4.386 4.470 -0.002 0.000 0.229 18 S C 1.697 176.341 174.600 0.074 0.000 1.021 18 S CA 1.635 59.878 58.200 0.071 0.000 0.974 18 S CB -0.206 63.035 63.200 0.069 0.000 0.800 18 S HN 0.595 nan 8.310 nan 0.000 0.484 19 S N -1.340 114.423 115.700 0.106 0.000 2.599 19 S HA 0.465 4.933 4.470 -0.002 0.000 0.236 19 S C 1.598 176.243 174.600 0.076 0.000 1.077 19 S CA 0.795 59.044 58.200 0.083 0.000 0.906 19 S CB -0.193 63.060 63.200 0.088 0.000 0.804 19 S HN 1.297 nan 8.310 nan 0.000 0.497 20 G N 1.737 110.606 108.800 0.116 0.000 2.143 20 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.249 20 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.249 20 G C 0.019 174.983 174.900 0.107 0.000 0.981 20 G CA 0.117 45.276 45.100 0.097 0.000 0.665 20 G HN 0.655 nan 8.290 nan 0.000 0.528 21 R N 0.777 121.374 120.500 0.162 0.000 2.242 21 R HA 0.427 4.766 4.340 -0.002 0.000 0.334 21 R C 0.681 177.232 176.300 0.418 0.000 1.071 21 R CA -0.428 55.791 56.100 0.199 0.000 0.922 21 R CB 0.454 30.722 30.300 -0.054 0.000 1.023 21 R HN 0.084 nan 8.270 nan 0.000 0.458 22 V N 7.239 127.288 119.914 0.224 0.000 2.557 22 V HA -0.064 4.055 4.120 -0.002 0.000 0.301 22 V C 0.188 176.383 176.094 0.168 0.000 1.026 22 V CA 0.617 62.976 62.300 0.099 0.000 1.137 22 V CB -0.564 31.232 31.823 -0.046 0.000 0.917 22 V HN 0.715 nan 8.190 nan 0.000 0.484 23 Y N 4.110 124.349 120.300 -0.102 0.000 3.258 23 Y HA 0.852 5.401 4.550 -0.002 0.000 0.311 23 Y C -0.976 174.586 175.900 -0.564 0.000 1.587 23 Y CA -1.754 56.225 58.100 -0.201 0.000 0.925 23 Y CB 1.036 39.307 38.460 -0.315 0.000 1.323 23 Y HN 0.357 nan 8.280 nan 0.000 0.719 24 Y N -0.356 120.146 120.300 0.336 0.000 2.519 24 Y HA 0.478 5.027 4.550 -0.001 0.000 0.336 24 Y C -1.781 174.586 175.900 0.778 0.000 1.089 24 Y CA -1.129 57.204 58.100 0.388 0.000 1.025 24 Y CB 2.544 41.108 38.460 0.174 0.000 1.318 24 Y HN 0.601 nan 8.280 nan 0.000 0.452 25 F N 3.549 123.897 119.950 0.665 0.000 2.573 25 F HA 0.464 4.990 4.527 -0.002 0.000 0.316 25 F C -1.410 174.311 175.800 -0.131 0.000 1.148 25 F CA -0.606 57.563 58.000 0.281 0.000 0.940 25 F CB 1.240 40.360 39.000 0.199 0.000 1.214 25 F HN 0.500 nan 8.300 nan 0.000 0.448 26 N N 5.170 123.045 118.700 -1.376 0.000 2.437 26 N HA 0.095 4.834 4.740 -0.002 0.000 0.259 26 N C 0.797 175.513 175.510 -1.322 0.000 0.983 26 N CA -0.239 51.903 53.050 -1.513 0.000 0.937 26 N CB 0.590 37.895 38.487 -1.970 0.000 1.122 26 N HN 0.916 nan 8.380 nan 0.000 0.499 27 H N 3.734 122.384 119.070 -0.700 0.000 2.555 27 H HA 0.056 4.611 4.556 -0.002 0.000 0.269 27 H C 1.103 176.282 175.328 -0.248 0.000 0.988 27 H CA 0.353 56.208 56.048 -0.322 0.000 1.178 27 H CB 0.478 30.288 29.762 0.080 0.000 1.373 27 H HN 0.515 nan 8.280 nan 0.000 0.588 28 I N 1.367 121.610 120.570 -0.546 0.000 2.556 28 I HA -0.103 4.066 4.170 -0.002 0.000 0.251 28 I C 2.435 178.397 176.117 -0.258 0.000 1.105 28 I CA 1.317 62.430 61.300 -0.312 0.000 1.436 28 I CB -0.338 37.473 38.000 -0.315 0.000 1.139 28 I HN 0.194 nan 8.210 nan 0.000 0.438 29 T N -2.804 111.524 114.554 -0.377 0.000 3.067 29 T HA 0.111 4.460 4.350 -0.002 0.000 0.257 29 T C 0.854 175.399 174.700 -0.258 0.000 1.105 29 T CA 0.560 62.487 62.100 -0.288 0.000 1.104 29 T CB -0.538 68.136 68.868 -0.324 0.000 0.925 29 T HN 0.425 nan 8.240 nan 0.000 0.498 30 N N 0.917 119.387 118.700 -0.384 0.000 2.732 30 N HA -0.175 4.564 4.740 -0.002 0.000 0.250 30 N C 0.203 175.511 175.510 -0.337 0.000 1.097 30 N CA 0.029 52.851 53.050 -0.381 0.000 0.812 30 N CB -1.502 36.970 38.487 -0.025 0.000 1.148 30 N HN 0.821 nan 8.380 nan 0.000 0.572 31 A N 0.379 122.965 122.820 -0.391 0.000 2.531 31 A HA 0.429 4.748 4.320 -0.002 0.000 0.236 31 A C 0.428 177.956 177.584 -0.093 0.000 1.062 31 A CA 0.555 52.479 52.037 -0.189 0.000 0.760 31 A CB 0.392 19.327 19.000 -0.108 0.000 0.995 31 A HN 0.236 nan 8.150 nan 0.000 0.501 32 S N 1.392 117.143 115.700 0.086 0.000 2.502 32 S HA 0.625 5.093 4.470 -0.002 0.000 0.304 32 S C -0.532 174.114 174.600 0.076 0.000 1.097 32 S CA -0.742 57.555 58.200 0.163 0.000 1.045 32 S CB 1.467 64.645 63.200 -0.036 0.000 1.019 32 S HN 0.865 nan 8.310 nan 0.000 0.481 33 Q N 1.112 121.005 119.800 0.154 0.000 2.418 33 Q HA 0.424 4.763 4.340 -0.002 0.000 0.282 33 Q C -0.811 175.203 176.000 0.023 0.000 1.044 33 Q CA -1.036 54.778 55.803 0.018 0.000 0.813 33 Q CB 0.709 29.511 28.738 0.108 0.000 1.428 33 Q HN 0.628 nan 8.270 nan 0.000 0.402 34 W N 1.106 122.525 121.300 0.199 0.000 2.441 34 W HA 0.053 4.711 4.660 -0.003 0.000 0.302 34 W C 0.190 176.875 176.519 0.276 0.000 1.191 34 W CA 0.392 57.870 57.345 0.222 0.000 1.327 34 W CB 0.149 29.686 29.460 0.128 0.000 1.128 34 W HN 0.625 nan 8.180 nan 0.000 0.522 35 E N 0.917 121.336 120.200 0.365 0.000 2.408 35 E HA 0.074 4.422 4.350 -0.002 0.000 0.259 35 E C 0.112 176.711 176.600 -0.003 0.000 1.110 35 E CA -0.416 56.101 56.400 0.195 0.000 0.929 35 E CB 0.361 30.100 29.700 0.064 0.000 0.971 35 E HN -0.085 nan 8.360 nan 0.000 0.438 36 R N 2.170 122.572 120.500 -0.164 0.000 2.537 36 R HA 0.095 4.434 4.340 -0.002 0.000 0.280 36 R C -2.102 173.790 176.300 -0.679 0.000 1.058 36 R CA -1.393 54.231 56.100 -0.792 0.000 1.057 36 R CB 0.145 30.158 30.300 -0.478 0.000 0.973 36 R HN 0.312 nan 8.270 nan 0.000 0.438 37 P HA 0.009 nan 4.420 nan 0.000 0.266 37 P C -0.686 176.352 177.300 -0.437 0.000 1.195 37 P CA 0.413 63.042 63.100 -0.786 0.000 0.768 37 P CB 0.950 31.912 31.700 -1.230 0.000 0.838 52 P HA 0.366 nan 4.420 nan 0.000 0.282 52 P C 0.369 177.761 177.300 0.153 0.000 1.249 52 P CA -0.296 62.839 63.100 0.060 0.000 0.806 52 P CB 1.451 33.132 31.700 -0.032 0.000 0.984 53 A N 3.230 126.113 122.820 0.104 0.000 1.940 53 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 53 A C 1.065 178.748 177.584 0.165 0.000 1.176 53 A CA 1.133 53.251 52.037 0.135 0.000 0.631 53 A CB -0.251 18.788 19.000 0.066 0.000 0.814 53 A HN 0.667 nan 8.150 nan 0.000 0.446 54 R N -1.509 119.000 120.500 0.016 0.000 2.744 54 R HA 0.554 4.892 4.340 -0.002 0.000 0.279 54 R C -1.223 174.859 176.300 -0.363 0.000 0.977 54 R CA -0.333 55.696 56.100 -0.118 0.000 0.906 54 R CB 2.383 32.625 30.300 -0.096 0.000 1.197 54 R HN 0.247 nan 8.270 nan 0.000 0.463 55 V N -1.310 118.196 119.914 -0.679 0.000 3.102 55 V HA 0.684 4.803 4.120 -0.002 0.000 0.312 55 V C -0.757 174.890 176.094 -0.745 0.000 1.135 55 V CA -1.179 60.681 62.300 -0.733 0.000 1.022 55 V CB 2.254 33.496 31.823 -0.969 0.000 1.056 55 V HN 0.774 nan 8.190 nan 0.000 0.436 56 R N 0.698 120.932 120.500 -0.443 0.000 2.534 56 R HA 0.837 5.176 4.340 -0.002 0.000 0.301 56 R C -1.611 174.618 176.300 -0.118 0.000 0.961 56 R CA -0.140 55.808 56.100 -0.253 0.000 0.871 56 R CB 1.647 31.869 30.300 -0.131 0.000 1.170 56 R HN 1.039 nan 8.270 nan 0.000 0.446 57 C N 1.474 120.822 119.300 0.080 0.000 2.994 57 C HA 0.623 5.081 4.460 -0.002 0.000 0.305 57 C C -0.468 174.657 174.990 0.225 0.000 1.251 57 C CA -0.752 58.349 59.018 0.140 0.000 1.478 57 C CB 2.294 30.186 27.740 0.253 0.000 1.922 57 C HN 0.891 nan 8.230 nan 0.000 0.472 58 S N -0.455 115.362 115.700 0.195 0.000 2.739 58 S HA 0.878 5.347 4.470 -0.002 0.000 0.306 58 S C -0.836 174.098 174.600 0.556 0.000 1.115 58 S CA -0.636 57.794 58.200 0.384 0.000 0.985 58 S CB 1.368 64.854 63.200 0.476 0.000 1.133 58 S HN 1.036 nan 8.310 nan 0.000 0.541 59 H N -1.469 117.976 119.070 0.625 0.000 3.014 59 H HA 0.702 5.257 4.556 -0.002 0.000 0.337 59 H C -1.852 173.783 175.328 0.512 0.000 1.320 59 H CA -1.196 55.255 56.048 0.671 0.000 1.128 59 H CB 0.897 31.063 29.762 0.674 0.000 1.862 59 H HN 0.552 nan 8.280 nan 0.000 0.536 60 L N 2.919 124.246 121.223 0.173 0.000 2.372 60 L HA 0.454 4.793 4.340 -0.002 0.000 0.274 60 L C -1.784 174.977 176.870 -0.182 0.000 0.988 60 L CA -1.193 53.563 54.840 -0.140 0.000 0.833 60 L CB 1.522 43.483 42.059 -0.164 0.000 1.236 60 L HN 0.621 nan 8.230 nan 0.000 0.410 61 L N 6.037 127.066 121.223 -0.323 0.000 2.307 61 L HA 0.613 4.952 4.340 -0.002 0.000 0.284 61 L C -1.107 175.658 176.870 -0.175 0.000 1.023 61 L CA -0.192 54.453 54.840 -0.325 0.000 0.810 61 L CB 1.863 43.705 42.059 -0.363 0.000 1.231 61 L HN 0.356 nan 8.230 nan 0.000 0.423 62 V N 5.801 125.628 119.914 -0.144 0.000 2.350 62 V HA 0.423 4.541 4.120 -0.002 0.000 0.285 62 V C 0.219 176.243 176.094 -0.117 0.000 1.014 62 V CA -0.876 61.379 62.300 -0.076 0.000 0.831 62 V CB 1.096 32.926 31.823 0.011 0.000 1.000 62 V HN 0.753 nan 8.190 nan 0.000 0.433 63 K N 3.341 123.661 120.400 -0.134 0.000 2.118 63 K HA 0.564 4.883 4.320 -0.002 0.000 0.240 63 K C -0.269 176.276 176.600 -0.092 0.000 1.035 63 K CA -0.447 55.731 56.287 -0.181 0.000 0.899 63 K CB 0.618 33.012 32.500 -0.177 0.000 1.085 63 K HN 0.981 nan 8.250 nan 0.000 0.498 64 H N -3.521 115.527 119.070 -0.037 0.000 2.928 64 H HA 0.186 4.741 4.556 -0.002 0.000 0.285 64 H C 0.309 175.632 175.328 -0.009 0.000 1.438 64 H CA -0.530 55.506 56.048 -0.020 0.000 1.176 64 H CB 0.543 30.304 29.762 -0.002 0.000 1.864 64 H HN 0.436 nan 8.280 nan 0.000 0.567 65 S N -1.091 114.775 115.700 0.278 0.000 2.436 65 S HA -0.115 4.354 4.470 -0.002 0.000 0.228 65 S C 1.018 175.717 174.600 0.165 0.000 1.014 65 S CA 0.876 59.161 58.200 0.142 0.000 0.950 65 S CB -0.416 62.840 63.200 0.094 0.000 0.784 65 S HN 0.679 nan 8.310 nan 0.000 0.504 66 Q N 1.497 121.521 119.800 0.373 0.000 2.403 66 Q HA 0.311 4.650 4.340 -0.002 0.000 0.203 66 Q C 0.012 176.107 176.000 0.158 0.000 0.932 66 Q CA -0.139 55.833 55.803 0.282 0.000 0.945 66 Q CB 0.046 28.957 28.738 0.289 0.000 1.045 66 Q HN 0.349 nan 8.270 nan 0.000 0.511 67 S N 1.026 116.636 115.700 -0.151 0.000 2.563 67 S HA 0.001 4.470 4.470 -0.002 0.000 0.284 67 S C 1.083 175.631 174.600 -0.086 0.000 1.331 67 S CA -0.264 57.759 58.200 -0.295 0.000 1.047 67 S CB 0.962 63.923 63.200 -0.397 0.000 0.859 67 S HN 0.332 nan 8.310 nan 0.000 0.514 68 R N 1.958 122.427 120.500 -0.051 0.000 2.094 68 R HA -0.034 4.305 4.340 -0.002 0.000 0.239 68 R C 1.016 177.304 176.300 -0.020 0.000 1.137 68 R CA 1.619 57.712 56.100 -0.011 0.000 0.943 68 R CB 0.074 30.376 30.300 0.004 0.000 0.850 68 R HN 0.510 nan 8.270 nan 0.000 0.433 69 R N 0.616 121.096 120.500 -0.035 0.000 2.396 69 R HA 0.246 4.585 4.340 -0.002 0.000 0.292 69 R C -2.225 174.048 176.300 -0.045 0.000 1.240 69 R CA -1.988 54.095 56.100 -0.028 0.000 1.270 69 R CB 1.328 31.620 30.300 -0.014 0.000 1.108 69 R HN 0.150 nan 8.270 nan 0.000 0.573 70 P HA 0.015 nan 4.420 nan 0.000 0.246 70 P C -0.876 176.396 177.300 -0.047 0.000 1.675 70 P CA 0.448 63.516 63.100 -0.054 0.000 0.908 70 P CB 0.185 31.869 31.700 -0.027 0.000 1.890 71 S N -0.401 115.268 115.700 -0.052 0.000 2.548 71 S HA 0.547 5.016 4.470 -0.002 0.000 0.278 71 S C -0.761 173.812 174.600 -0.044 0.000 1.150 71 S CA -0.294 57.880 58.200 -0.043 0.000 0.907 71 S CB 1.081 64.269 63.200 -0.020 0.000 1.108 71 S HN 0.291 nan 8.310 nan 0.000 0.459 72 S N 4.138 119.801 115.700 -0.063 0.000 2.819 72 S HA 0.566 5.035 4.470 -0.002 0.000 0.299 72 S C 0.992 175.587 174.600 -0.010 0.000 1.192 72 S CA -0.478 57.691 58.200 -0.051 0.000 0.847 72 S CB 0.228 63.324 63.200 -0.173 0.000 1.224 72 S HN 1.158 nan 8.310 nan 0.000 0.537 73 W N 0.981 122.273 121.300 -0.013 0.000 2.388 73 W HA 0.047 4.705 4.660 -0.002 0.000 0.294 73 W C 1.462 177.976 176.519 -0.010 0.000 1.212 73 W CA 0.899 58.236 57.345 -0.013 0.000 1.271 73 W CB -0.729 28.721 29.460 -0.018 0.000 1.126 73 W HN 0.626 nan 8.180 nan 0.000 0.535 74 R N 0.776 120.705 120.500 -0.951 0.000 2.115 74 R HA -0.051 4.288 4.340 -0.002 0.000 0.230 74 R C 0.686 176.776 176.300 -0.351 0.000 1.111 74 R CA 1.305 56.855 56.100 -0.917 0.000 0.976 74 R CB -0.044 29.661 30.300 -0.992 0.000 0.870 74 R HN 0.279 nan 8.270 nan 0.000 0.445 75 Q N -0.841 118.818 119.800 -0.235 0.000 2.327 75 Q HA 0.022 4.361 4.340 -0.002 0.000 0.265 75 Q C -0.507 175.445 176.000 -0.079 0.000 0.993 75 Q CA -0.229 55.496 55.803 -0.131 0.000 0.885 75 Q CB 2.046 30.702 28.738 -0.136 0.000 1.379 75 Q HN 0.006 nan 8.270 nan 0.000 0.408 76 E N 3.081 123.255 120.200 -0.043 0.000 2.015 76 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 76 E C -0.179 176.407 176.600 -0.024 0.000 0.991 76 E CA 0.982 57.369 56.400 -0.022 0.000 0.802 76 E CB 0.334 30.029 29.700 -0.008 0.000 0.759 76 E HN 0.418 nan 8.360 nan 0.000 0.447 77 K N 0.985 121.370 120.400 -0.025 0.000 2.274 77 K HA 0.280 4.599 4.320 -0.002 0.000 0.262 77 K C -0.884 175.697 176.600 -0.031 0.000 0.961 77 K CA -0.475 55.798 56.287 -0.023 0.000 0.833 77 K CB 1.078 33.570 32.500 -0.012 0.000 1.102 77 K HN 0.038 nan 8.250 nan 0.000 0.436 78 I N 4.583 125.133 120.570 -0.034 0.000 2.395 78 I HA 0.079 4.248 4.170 -0.002 0.000 0.289 78 I C 0.978 177.089 176.117 -0.010 0.000 1.023 78 I CA -0.427 60.852 61.300 -0.035 0.000 1.350 78 I CB 1.568 39.535 38.000 -0.056 0.000 1.409 78 I HN 0.937 nan 8.210 nan 0.000 0.507 79 T N 1.728 116.278 114.554 -0.005 0.000 2.986 79 T HA 0.101 4.449 4.350 -0.002 0.000 0.264 79 T C 0.784 175.493 174.700 0.015 0.000 0.964 79 T CA -0.571 61.532 62.100 0.007 0.000 0.895 79 T CB 0.089 68.956 68.868 -0.002 0.000 1.163 79 T HN 0.651 nan 8.240 nan 0.000 0.517 80 R N 2.506 123.013 120.500 0.012 0.000 2.697 80 R HA 0.322 4.661 4.340 -0.002 0.000 0.265 80 R C 0.291 176.618 176.300 0.046 0.000 1.009 80 R CA 0.211 56.321 56.100 0.016 0.000 1.099 80 R CB -0.454 29.848 30.300 0.005 0.000 0.965 80 R HN 0.277 nan 8.270 nan 0.000 0.428 81 T N -1.404 113.161 114.554 0.017 0.000 2.874 81 T HA 0.117 4.466 4.350 -0.002 0.000 0.281 81 T C 1.053 175.727 174.700 -0.043 0.000 0.994 81 T CA -0.785 61.310 62.100 -0.007 0.000 1.015 81 T CB 1.530 70.381 68.868 -0.028 0.000 1.028 81 T HN 0.803 nan 8.240 nan 0.000 0.523 82 K N 0.347 120.619 120.400 -0.214 0.000 2.160 82 K HA -0.222 4.097 4.320 -0.002 0.000 0.206 82 K C 2.044 178.599 176.600 -0.075 0.000 1.047 82 K CA 1.883 57.967 56.287 -0.338 0.000 0.930 82 K CB -0.135 32.060 32.500 -0.509 0.000 0.720 82 K HN 0.831 nan 8.250 nan 0.000 0.450 83 E N 0.131 120.300 120.200 -0.052 0.000 2.106 83 E HA -0.162 4.186 4.350 -0.002 0.000 0.192 83 E C 1.703 178.292 176.600 -0.019 0.000 0.984 83 E CA 1.085 57.476 56.400 -0.015 0.000 0.806 83 E CB 0.200 29.887 29.700 -0.022 0.000 0.750 83 E HN 0.374 nan 8.360 nan 0.000 0.458 84 E N 0.050 120.233 120.200 -0.028 0.000 2.046 84 E HA -0.136 4.213 4.350 -0.002 0.000 0.190 84 E C 2.048 178.618 176.600 -0.050 0.000 0.982 84 E CA 0.673 57.048 56.400 -0.041 0.000 0.800 84 E CB -0.092 29.587 29.700 -0.035 0.000 0.756 84 E HN 0.238 nan 8.360 nan 0.000 0.449 85 A N 1.374 124.184 122.820 -0.016 0.000 1.915 85 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 85 A C 2.165 179.719 177.584 -0.050 0.000 1.198 85 A CA 1.621 53.653 52.037 -0.009 0.000 0.647 85 A CB -0.669 18.383 19.000 0.086 0.000 0.825 85 A HN 0.265 nan 8.150 nan 0.000 0.456 86 L N -1.109 120.098 121.223 -0.027 0.000 2.156 86 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 86 L C 2.100 178.935 176.870 -0.059 0.000 1.095 86 L CA 2.029 56.856 54.840 -0.022 0.000 0.770 86 L CB -0.526 41.575 42.059 0.069 0.000 0.914 86 L HN 0.298 nan 8.230 nan 0.000 0.439 87 E N -0.307 119.845 120.200 -0.078 0.000 2.107 87 E HA -0.126 4.222 4.350 -0.002 0.000 0.191 87 E C 2.234 178.705 176.600 -0.214 0.000 0.982 87 E CA 1.178 57.510 56.400 -0.114 0.000 0.809 87 E CB -0.302 29.340 29.700 -0.097 0.000 0.756 87 E HN 0.484 nan 8.360 nan 0.000 0.459 88 L N 0.460 121.524 121.223 -0.266 0.000 1.989 88 L HA -0.207 4.132 4.340 -0.002 0.000 0.211 88 L C 2.434 178.895 176.870 -0.682 0.000 1.071 88 L CA 0.955 55.481 54.840 -0.524 0.000 0.749 88 L CB -0.449 41.371 42.059 -0.399 0.000 0.890 88 L HN 0.149 nan 8.230 nan 0.000 0.431 89 I N 0.035 120.426 120.570 -0.298 0.000 2.286 89 I HA -0.270 3.898 4.170 -0.002 0.000 0.248 89 I C 2.209 178.275 176.117 -0.085 0.000 1.115 89 I CA 1.441 62.683 61.300 -0.097 0.000 1.392 89 I CB -1.134 36.843 38.000 -0.038 0.000 1.065 89 I HN 0.403 nan 8.210 nan 0.000 0.418 90 N N 1.227 119.860 118.700 -0.111 0.000 2.142 90 N HA -0.102 4.636 4.740 -0.002 0.000 0.186 90 N C 1.993 177.459 175.510 -0.074 0.000 1.023 90 N CA 1.482 54.499 53.050 -0.054 0.000 0.852 90 N CB -0.721 37.745 38.487 -0.036 0.000 0.998 90 N HN 0.379 nan 8.380 nan 0.000 0.424 91 G N 0.472 109.166 108.800 -0.178 0.000 2.553 91 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.218 91 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.218 91 G C 1.409 176.272 174.900 -0.060 0.000 1.195 91 G CA 0.925 45.918 45.100 -0.179 0.000 0.779 91 G HN 0.414 nan 8.290 nan 0.000 0.577 92 Y N 0.383 120.665 120.300 -0.030 0.000 2.114 92 Y HA -0.107 4.442 4.550 -0.002 0.000 0.282 92 Y C 2.834 178.762 175.900 0.047 0.000 1.165 92 Y CA 0.584 58.687 58.100 0.005 0.000 1.148 92 Y CB -0.237 38.224 38.460 0.002 0.000 0.972 92 Y HN 0.126 nan 8.280 nan 0.000 0.504 93 I N -0.106 120.567 120.570 0.172 0.000 2.614 93 I HA -0.277 3.892 4.170 -0.002 0.000 0.258 93 I C 2.170 178.354 176.117 0.111 0.000 1.189 93 I CA 1.193 62.578 61.300 0.142 0.000 1.462 93 I CB -0.292 37.769 38.000 0.101 0.000 1.092 93 I HN 0.401 nan 8.210 nan 0.000 0.442 94 Q N 0.483 120.335 119.800 0.086 0.000 2.134 94 Q HA -0.106 4.233 4.340 -0.002 0.000 0.195 94 Q C 2.158 178.209 176.000 0.086 0.000 0.958 94 Q CA 0.895 56.741 55.803 0.071 0.000 0.840 94 Q CB 0.069 28.833 28.738 0.042 0.000 0.918 94 Q HN 0.415 nan 8.270 nan 0.000 0.467 95 K N 0.655 121.113 120.400 0.097 0.000 2.103 95 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 95 K C 1.995 178.665 176.600 0.117 0.000 1.048 95 K CA 1.108 57.459 56.287 0.106 0.000 0.930 95 K CB -0.094 32.481 32.500 0.126 0.000 0.716 95 K HN 0.163 nan 8.250 nan 0.000 0.444 96 I N 1.131 121.785 120.570 0.141 0.000 2.179 96 I HA -0.289 3.879 4.170 -0.002 0.000 0.242 96 I C 2.267 178.456 176.117 0.119 0.000 1.088 96 I CA 1.357 62.745 61.300 0.145 0.000 1.357 96 I CB -0.156 37.959 38.000 0.193 0.000 1.051 96 I HN 0.102 nan 8.210 nan 0.000 0.409 97 K N 0.574 121.041 120.400 0.110 0.000 2.097 97 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 97 K C 2.254 178.908 176.600 0.091 0.000 1.049 97 K CA 1.845 58.191 56.287 0.097 0.000 0.933 97 K CB -0.114 32.442 32.500 0.094 0.000 0.717 97 K HN 0.395 nan 8.250 nan 0.000 0.442 98 S N -1.297 114.455 115.700 0.086 0.000 2.461 98 S HA 0.037 4.506 4.470 -0.002 0.000 0.228 98 S C 1.528 176.169 174.600 0.068 0.000 1.005 98 S CA 0.829 59.074 58.200 0.075 0.000 0.942 98 S CB 0.360 63.600 63.200 0.068 0.000 0.776 98 S HN 0.457 nan 8.310 nan 0.000 0.514 99 G N 1.508 110.353 108.800 0.074 0.000 2.218 99 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.216 99 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.216 99 G C 0.585 175.526 174.900 0.067 0.000 0.994 99 G CA 0.426 45.567 45.100 0.069 0.000 0.637 99 G HN 0.657 nan 8.290 nan 0.000 0.505 100 E N 0.637 120.879 120.200 0.069 0.000 2.515 100 E HA 0.133 4.482 4.350 -0.002 0.000 0.201 100 E C 0.594 177.240 176.600 0.078 0.000 1.071 100 E CA 1.115 57.555 56.400 0.066 0.000 0.880 100 E CB 0.026 29.763 29.700 0.061 0.000 0.828 100 E HN 0.496 nan 8.360 nan 0.000 0.540 101 E N 0.590 120.844 120.200 0.089 0.000 2.458 101 E HA 0.200 4.548 4.350 -0.002 0.000 0.278 101 E C -1.294 175.361 176.600 0.092 0.000 1.004 101 E CA -0.614 55.839 56.400 0.089 0.000 0.823 101 E CB 1.303 31.069 29.700 0.109 0.000 1.396 101 E HN 0.211 nan 8.360 nan 0.000 0.463 102 D N -1.047 119.402 120.400 0.081 0.000 2.392 102 D HA 0.250 4.889 4.640 -0.002 0.000 0.246 102 D C 0.644 177.017 176.300 0.120 0.000 1.013 102 D CA -0.743 53.324 54.000 0.111 0.000 0.993 102 D CB 0.752 41.612 40.800 0.099 0.000 1.219 102 D HN 0.297 nan 8.370 nan 0.000 0.538 103 F N 0.497 120.472 119.950 0.041 0.000 2.069 103 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 103 F C 1.870 177.685 175.800 0.025 0.000 1.113 103 F CA 1.794 59.818 58.000 0.040 0.000 1.214 103 F CB -0.097 38.932 39.000 0.047 0.000 0.978 103 F HN 0.379 nan 8.300 nan 0.000 0.474 104 E N -0.301 119.932 120.200 0.056 0.000 2.106 104 E HA -0.170 4.178 4.350 -0.002 0.000 0.192 104 E C 2.458 178.979 176.600 -0.132 0.000 0.984 104 E CA 1.324 57.707 56.400 -0.028 0.000 0.806 104 E CB -0.560 29.196 29.700 0.093 0.000 0.750 104 E HN 0.385 nan 8.360 nan 0.000 0.458 105 S N 0.011 115.659 115.700 -0.087 0.000 2.345 105 S HA -0.117 4.352 4.470 -0.002 0.000 0.220 105 S C 1.912 176.398 174.600 -0.190 0.000 1.031 105 S CA 0.901 59.037 58.200 -0.106 0.000 0.996 105 S CB -0.278 62.895 63.200 -0.046 0.000 0.882 105 S HN 0.202 nan 8.310 nan 0.000 0.445 106 L N 1.227 122.343 121.223 -0.179 0.000 2.046 106 L HA -0.067 4.271 4.340 -0.002 0.000 0.208 106 L C 3.083 179.755 176.870 -0.329 0.000 1.077 106 L CA 1.295 56.022 54.840 -0.190 0.000 0.747 106 L CB -0.788 41.181 42.059 -0.151 0.000 0.896 106 L HN 0.473 nan 8.230 nan 0.000 0.432 107 A N -0.751 121.794 122.820 -0.458 0.000 1.940 107 A HA -0.210 4.108 4.320 -0.002 0.000 0.219 107 A C 2.504 179.959 177.584 -0.215 0.000 1.176 107 A CA 2.141 53.919 52.037 -0.432 0.000 0.631 107 A CB -0.619 17.997 19.000 -0.640 0.000 0.814 107 A HN 0.383 nan 8.150 nan 0.000 0.446 108 S N -0.444 115.128 115.700 -0.214 0.000 2.368 108 S HA -0.202 4.266 4.470 -0.002 0.000 0.225 108 S C 2.129 176.648 174.600 -0.135 0.000 1.030 108 S CA 1.746 59.853 58.200 -0.156 0.000 0.999 108 S CB -0.263 62.840 63.200 -0.162 0.000 0.844 108 S HN 0.748 nan 8.310 nan 0.000 0.459 109 Q N -0.996 118.582 119.800 -0.370 0.000 2.204 109 Q HA 0.166 4.505 4.340 -0.002 0.000 0.198 109 Q C 1.167 176.852 176.000 -0.524 0.000 0.946 109 Q CA 0.983 56.404 55.803 -0.636 0.000 0.859 109 Q CB 0.019 27.826 28.738 -1.552 0.000 0.946 109 Q HN 0.581 nan 8.270 nan 0.000 0.474 110 F N -0.631 119.267 119.950 -0.086 0.000 2.752 110 F HA 0.214 4.740 4.527 -0.002 0.000 0.310 110 F C 1.029 176.717 175.800 -0.187 0.000 1.097 110 F CA -0.726 57.155 58.000 -0.199 0.000 1.238 110 F CB 0.766 39.501 39.000 -0.442 0.000 1.061 110 F HN -0.179 nan 8.300 nan 0.000 0.591 111 S N 0.863 116.580 115.700 0.028 0.000 2.560 111 S HA -0.035 4.434 4.470 -0.002 0.000 0.284 111 S C 0.788 175.413 174.600 0.042 0.000 1.327 111 S CA -0.316 57.884 58.200 0.000 0.000 1.055 111 S CB 0.399 63.577 63.200 -0.037 0.000 0.868 111 S HN 0.179 nan 8.310 nan 0.000 0.506 112 D N 2.309 122.668 120.400 -0.069 0.000 2.328 112 D HA 0.109 4.748 4.640 -0.002 0.000 0.221 112 D C 0.416 176.743 176.300 0.045 0.000 1.072 112 D CA 0.082 54.005 54.000 -0.128 0.000 0.850 112 D CB -0.076 40.632 40.800 -0.153 0.000 0.922 112 D HN 0.471 nan 8.370 nan 0.000 0.516 113 C N 1.309 120.684 119.300 0.125 0.000 2.398 113 C HA 0.228 4.686 4.460 -0.002 0.000 0.364 113 C C 2.329 177.497 174.990 0.297 0.000 1.219 113 C CA -0.239 58.901 59.018 0.203 0.000 2.312 113 C CB 0.698 28.595 27.740 0.262 0.000 2.428 113 C HN 0.323 nan 8.230 nan 0.000 0.564 114 S N 2.151 117.980 115.700 0.215 0.000 2.507 114 S HA -0.126 4.343 4.470 -0.002 0.000 0.235 114 S C 1.453 176.078 174.600 0.042 0.000 0.988 114 S CA 1.270 59.544 58.200 0.124 0.000 0.944 114 S CB -0.525 62.717 63.200 0.071 0.000 0.762 114 S HN 1.208 nan 8.310 nan 0.000 0.526 115 S N 0.903 116.673 115.700 0.118 0.000 2.607 115 S HA 0.391 4.860 4.470 -0.002 0.000 0.224 115 S C 1.825 176.467 174.600 0.071 0.000 0.969 115 S CA 0.264 58.523 58.200 0.097 0.000 0.927 115 S CB -0.415 62.885 63.200 0.167 0.000 0.772 115 S HN 0.699 nan 8.310 nan 0.000 0.533 116 A N 3.531 126.385 122.820 0.057 0.000 1.903 116 A HA -0.220 4.098 4.320 -0.002 0.000 0.219 116 A C 2.130 179.638 177.584 -0.126 0.000 1.191 116 A CA 1.913 53.956 52.037 0.010 0.000 0.638 116 A CB -0.853 18.235 19.000 0.148 0.000 0.823 116 A HN 0.862 nan 8.150 nan 0.000 0.451 117 K N -0.557 119.699 120.400 -0.239 0.000 2.574 117 K HA 0.268 4.586 4.320 -0.002 0.000 0.193 117 K C 0.896 177.423 176.600 -0.121 0.000 1.035 117 K CA 1.031 57.174 56.287 -0.240 0.000 0.982 117 K CB -0.237 32.086 32.500 -0.295 0.000 0.795 117 K HN 0.321 nan 8.250 nan 0.000 0.491 118 A N 1.724 124.509 122.820 -0.060 0.000 2.637 118 A HA 0.306 4.625 4.320 -0.002 0.000 0.293 118 A C -0.396 177.203 177.584 0.025 0.000 1.216 118 A CA -0.719 51.309 52.037 -0.014 0.000 0.956 118 A CB -0.200 18.805 19.000 0.008 0.000 1.174 118 A HN 0.349 nan 8.150 nan 0.000 0.525 119 R N -1.343 119.158 120.500 0.001 0.000 3.336 119 R HA -0.238 4.101 4.340 -0.002 0.000 0.260 119 R C 1.234 177.601 176.300 0.112 0.000 1.032 119 R CA 0.677 56.789 56.100 0.020 0.000 0.693 119 R CB -2.288 28.035 30.300 0.039 0.000 1.134 119 R HN 1.709 nan 8.270 nan 0.000 0.433 120 G N -0.141 108.733 108.800 0.123 0.000 2.353 120 G HA2 -0.453 3.506 3.960 -0.002 0.000 0.258 120 G HA3 -0.453 3.506 3.960 -0.002 0.000 0.258 120 G C 0.114 175.217 174.900 0.338 0.000 1.013 120 G CA 0.671 45.945 45.100 0.290 0.000 0.622 120 G HN 0.660 nan 8.290 nan 0.000 0.535 121 D N 0.069 120.610 120.400 0.236 0.000 2.472 121 D HA 0.376 5.015 4.640 -0.002 0.000 0.237 121 D C 1.405 177.788 176.300 0.139 0.000 1.141 121 D CA 0.348 54.460 54.000 0.187 0.000 0.875 121 D CB 0.228 41.104 40.800 0.127 0.000 1.192 121 D HN 0.195 nan 8.370 nan 0.000 0.450 122 L N 2.462 123.768 121.223 0.139 0.000 3.086 122 L HA 0.391 4.729 4.340 -0.002 0.000 0.274 122 L C 1.197 178.148 176.870 0.135 0.000 1.184 122 L CA 0.133 55.034 54.840 0.101 0.000 1.002 122 L CB -0.111 41.985 42.059 0.061 0.000 1.383 122 L HN 0.783 nan 8.230 nan 0.000 0.582 123 G N 0.903 109.778 108.800 0.125 0.000 2.855 123 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.352 123 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.352 123 G C -0.044 174.927 174.900 0.119 0.000 1.415 123 G CA -0.473 44.683 45.100 0.093 0.000 0.871 123 G HN 0.397 nan 8.290 nan 0.000 0.543 124 A N -0.283 122.551 122.820 0.023 0.000 2.425 124 A HA 0.845 5.164 4.320 -0.002 0.000 0.242 124 A C 0.074 177.687 177.584 0.049 0.000 1.077 124 A CA 1.244 53.221 52.037 -0.099 0.000 0.781 124 A CB 0.009 18.952 19.000 -0.094 0.000 1.020 124 A HN 2.177 nan 8.150 nan 0.000 0.494 125 F N -0.637 119.327 119.950 0.023 0.000 2.668 125 F HA 0.722 5.248 4.527 -0.001 0.000 0.309 125 F C -0.025 175.870 175.800 0.157 0.000 1.117 125 F CA -0.508 57.534 58.000 0.071 0.000 0.951 125 F CB 0.929 39.971 39.000 0.070 0.000 1.323 125 F HN 0.645 nan 8.300 nan 0.000 0.451 126 S N 0.208 116.122 115.700 0.357 0.000 2.766 126 S HA 0.655 5.124 4.470 -0.002 0.000 0.307 126 S C -0.548 174.296 174.600 0.407 0.000 1.121 126 S CA -1.287 57.169 58.200 0.427 0.000 0.980 126 S CB 1.436 64.769 63.200 0.222 0.000 1.159 126 S HN 0.809 nan 8.310 nan 0.000 0.546 127 R N -0.091 120.484 120.500 0.125 0.000 2.570 127 R HA 0.422 4.760 4.340 -0.002 0.000 0.277 127 R C 1.203 177.496 176.300 -0.012 0.000 1.039 127 R CA 1.182 57.210 56.100 -0.120 0.000 1.065 127 R CB 0.146 30.194 30.300 -0.420 0.000 0.964 127 R HN 1.163 nan 8.270 nan 0.000 0.428 128 G N 1.846 110.645 108.800 -0.002 0.000 2.255 128 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.196 128 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.196 128 G C 0.703 175.610 174.900 0.012 0.000 0.998 128 G CA -0.178 44.922 45.100 0.000 0.000 0.656 128 G HN 0.598 nan 8.290 nan 0.000 0.490 129 Q N -0.525 119.298 119.800 0.038 0.000 2.324 129 Q HA 0.403 4.741 4.340 -0.002 0.000 0.207 129 Q C 1.311 177.259 176.000 -0.087 0.000 0.928 129 Q CA 0.480 56.283 55.803 -0.000 0.000 0.890 129 Q CB 0.229 28.999 28.738 0.053 0.000 1.001 129 Q HN 0.447 nan 8.270 nan 0.000 0.517 130 M N 0.712 120.243 119.600 -0.116 0.000 2.573 130 M HA 0.248 4.727 4.480 -0.002 0.000 0.309 130 M C -0.212 176.032 176.300 -0.093 0.000 1.202 130 M CA -0.474 54.702 55.300 -0.208 0.000 0.975 130 M CB 0.917 33.292 32.600 -0.375 0.000 1.600 130 M HN 0.022 nan 8.290 nan 0.000 0.479 131 Q N 0.914 120.654 119.800 -0.099 0.000 2.368 131 Q HA -0.164 4.175 4.340 -0.002 0.000 0.331 131 Q C 0.738 176.764 176.000 0.044 0.000 1.086 131 Q CA 0.628 56.424 55.803 -0.012 0.000 1.031 131 Q CB 0.504 29.249 28.738 0.013 0.000 1.125 131 Q HN 0.431 nan 8.270 nan 0.000 0.389 132 K N 4.325 124.755 120.400 0.050 0.000 2.155 132 K HA -0.077 4.242 4.320 -0.002 0.000 0.203 132 K C -1.229 175.418 176.600 0.079 0.000 1.052 132 K CA 1.168 57.487 56.287 0.052 0.000 0.948 132 K CB -0.550 31.968 32.500 0.030 0.000 0.728 132 K HN 0.395 nan 8.250 nan 0.000 0.448 133 P HA -0.094 nan 4.420 nan 0.000 0.215 133 P C 1.113 178.474 177.300 0.102 0.000 1.157 133 P CA 1.000 64.162 63.100 0.102 0.000 0.859 133 P CB -0.119 31.663 31.700 0.137 0.000 0.786 134 F N 1.177 121.090 119.950 -0.062 0.000 2.091 134 F HA -0.238 4.287 4.527 -0.003 0.000 0.299 134 F C 2.465 178.259 175.800 -0.010 0.000 1.103 134 F CA 1.856 59.775 58.000 -0.136 0.000 1.228 134 F CB -0.275 38.543 39.000 -0.303 0.000 0.984 134 F HN -0.072 nan 8.300 nan 0.000 0.477 135 E N -0.078 120.310 120.200 0.314 0.000 2.077 135 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 135 E C 1.724 178.511 176.600 0.312 0.000 0.989 135 E CA 1.681 58.300 56.400 0.365 0.000 0.800 135 E CB -0.230 29.596 29.700 0.211 0.000 0.746 135 E HN 0.410 nan 8.360 nan 0.000 0.452 136 D N 0.414 120.900 120.400 0.144 0.000 2.144 136 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 136 D C 1.834 178.177 176.300 0.071 0.000 0.978 136 D CA 1.307 55.361 54.000 0.090 0.000 0.833 136 D CB -0.294 40.526 40.800 0.033 0.000 0.961 136 D HN 0.311 nan 8.370 nan 0.000 0.470 137 A N 0.725 123.554 122.820 0.014 0.000 1.855 137 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 137 A C 2.450 180.002 177.584 -0.054 0.000 1.191 137 A CA 1.847 53.837 52.037 -0.078 0.000 0.613 137 A CB -0.696 18.211 19.000 -0.154 0.000 0.829 137 A HN 0.152 nan 8.150 nan 0.000 0.442 138 S N -0.692 115.008 115.700 0.000 0.000 2.374 138 S HA -0.165 4.304 4.470 -0.002 0.000 0.227 138 S C 1.477 176.093 174.600 0.027 0.000 1.037 138 S CA 1.743 59.981 58.200 0.064 0.000 1.024 138 S CB -0.504 62.937 63.200 0.402 0.000 0.861 138 S HN 0.528 nan 8.310 nan 0.000 0.456 139 F N 0.934 120.895 119.950 0.018 0.000 2.615 139 F HA 0.289 4.815 4.527 -0.002 0.000 0.297 139 F C 2.175 177.953 175.800 -0.037 0.000 1.124 139 F CA 0.191 58.186 58.000 -0.009 0.000 1.451 139 F CB -0.379 38.629 39.000 0.013 0.000 1.103 139 F HN 0.172 nan 8.300 nan 0.000 0.569 140 A N -0.355 122.514 122.820 0.080 0.000 2.132 140 A HA 0.189 4.508 4.320 -0.002 0.000 0.213 140 A C 1.031 178.601 177.584 -0.025 0.000 1.154 140 A CA 0.035 52.070 52.037 -0.004 0.000 0.753 140 A CB -0.547 18.396 19.000 -0.095 0.000 0.826 140 A HN 0.157 nan 8.150 nan 0.000 0.469 141 L N 1.480 122.674 121.223 -0.048 0.000 2.426 141 L HA 0.228 4.567 4.340 -0.002 0.000 0.271 141 L C 0.512 177.362 176.870 -0.034 0.000 1.169 141 L CA -0.546 54.268 54.840 -0.043 0.000 0.836 141 L CB 0.696 42.703 42.059 -0.086 0.000 1.112 141 L HN 0.434 nan 8.230 nan 0.000 0.465 142 R N 0.933 121.432 120.500 -0.001 0.000 2.649 142 R HA 0.333 4.672 4.340 -0.002 0.000 0.270 142 R C -0.303 175.962 176.300 -0.059 0.000 1.105 142 R CA -0.824 55.260 56.100 -0.027 0.000 1.193 142 R CB -0.329 29.965 30.300 -0.010 0.000 1.120 142 R HN 0.424 nan 8.270 nan 0.000 0.561 143 T N 1.069 115.581 114.554 -0.071 0.000 2.831 143 T HA 0.251 4.599 4.350 -0.002 0.000 0.291 143 T C 1.294 175.956 174.700 -0.063 0.000 0.981 143 T CA 1.012 63.063 62.100 -0.081 0.000 1.174 143 T CB 0.459 69.282 68.868 -0.075 0.000 0.929 143 T HN 0.889 nan 8.240 nan 0.000 0.532 144 G N 2.950 111.706 108.800 -0.074 0.000 2.218 144 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.216 144 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.216 144 G C -0.063 174.798 174.900 -0.065 0.000 0.994 144 G CA -0.088 44.974 45.100 -0.063 0.000 0.637 144 G HN 0.753 nan 8.290 nan 0.000 0.505 145 E N 0.593 120.756 120.200 -0.062 0.000 2.283 145 E HA 0.624 4.973 4.350 -0.002 0.000 0.278 145 E C 0.397 176.947 176.600 -0.084 0.000 1.027 145 E CA -0.664 55.711 56.400 -0.041 0.000 0.843 145 E CB 0.514 30.210 29.700 -0.006 0.000 1.062 145 E HN 0.342 nan 8.360 nan 0.000 0.401 146 M N 3.326 122.882 119.600 -0.072 0.000 2.277 146 M HA 0.168 4.646 4.480 -0.002 0.000 0.350 146 M C 0.045 176.310 176.300 -0.058 0.000 1.180 146 M CA -0.303 54.940 55.300 -0.097 0.000 1.103 146 M CB 1.022 33.590 32.600 -0.053 0.000 1.577 146 M HN 0.632 nan 8.290 nan 0.000 0.459 147 S N 3.062 118.713 115.700 -0.083 0.000 2.634 147 S HA 0.648 5.116 4.470 -0.002 0.000 0.261 147 S C 0.364 174.943 174.600 -0.035 0.000 1.271 147 S CA -0.476 57.672 58.200 -0.086 0.000 0.985 147 S CB 0.903 64.028 63.200 -0.123 0.000 0.968 147 S HN 0.845 nan 8.310 nan 0.000 0.568 148 G N -0.077 108.698 108.800 -0.041 0.000 2.509 148 G HA2 0.562 4.521 3.960 -0.002 0.000 0.269 148 G HA3 0.562 4.521 3.960 -0.002 0.000 0.269 148 G C -2.820 172.100 174.900 0.033 0.000 1.416 148 G CA -1.762 43.346 45.100 0.013 0.000 1.052 148 G HN 0.667 nan 8.290 nan 0.000 0.542 149 P HA 0.277 nan 4.420 nan 0.000 0.276 149 P C -0.752 176.581 177.300 0.056 0.000 1.235 149 P CA -0.081 63.021 63.100 0.003 0.000 0.772 149 P CB 1.452 33.135 31.700 -0.028 0.000 0.871 150 V N 5.143 125.057 119.914 -0.001 0.000 2.448 150 V HA 0.368 4.487 4.120 -0.002 0.000 0.295 150 V C -0.179 176.020 176.094 0.174 0.000 1.025 150 V CA -0.405 61.981 62.300 0.144 0.000 0.859 150 V CB 0.893 32.742 31.823 0.042 0.000 0.988 150 V HN 0.309 nan 8.190 nan 0.000 0.431 151 F N 3.064 123.130 119.950 0.193 0.000 2.421 151 F HA 0.759 5.285 4.527 -0.002 0.000 0.337 151 F C 0.715 176.659 175.800 0.240 0.000 1.105 151 F CA -0.353 57.784 58.000 0.229 0.000 1.049 151 F CB 2.101 41.196 39.000 0.158 0.000 1.139 151 F HN 0.611 nan 8.300 nan 0.000 0.479 152 T N -2.478 112.340 114.554 0.440 0.000 2.716 152 T HA 0.297 4.645 4.350 -0.002 0.000 0.286 152 T C 0.363 175.220 174.700 0.261 0.000 1.052 152 T CA -0.765 61.534 62.100 0.332 0.000 1.024 152 T CB 1.478 70.556 68.868 0.349 0.000 1.349 152 T HN 0.393 nan 8.240 nan 0.000 0.525 153 D N 0.500 121.010 120.400 0.182 0.000 2.310 153 D HA -0.004 4.634 4.640 -0.002 0.000 0.212 153 D C 1.982 178.323 176.300 0.069 0.000 0.965 153 D CA 0.901 54.976 54.000 0.124 0.000 0.879 153 D CB -0.046 40.806 40.800 0.086 0.000 0.921 153 D HN 0.502 nan 8.370 nan 0.000 0.510 154 S N -0.346 115.409 115.700 0.090 0.000 2.406 154 S HA 0.197 4.665 4.470 -0.002 0.000 0.228 154 S C 1.321 175.842 174.600 -0.132 0.000 1.020 154 S CA 0.744 58.948 58.200 0.006 0.000 0.965 154 S CB 0.574 63.823 63.200 0.083 0.000 0.798 154 S HN 0.506 nan 8.310 nan 0.000 0.488 155 G N 0.294 109.029 108.800 -0.107 0.000 2.356 155 G HA2 0.261 4.220 3.960 -0.002 0.000 0.266 155 G HA3 0.261 4.220 3.960 -0.002 0.000 0.266 155 G C -1.828 172.980 174.900 -0.153 0.000 1.312 155 G CA -0.989 43.980 45.100 -0.218 0.000 0.922 155 G HN 0.182 nan 8.290 nan 0.000 0.480 156 I N 1.092 121.513 120.570 -0.248 0.000 2.493 156 I HA 0.543 4.712 4.170 -0.002 0.000 0.298 156 I C -0.246 175.709 176.117 -0.269 0.000 0.998 156 I CA -0.912 60.194 61.300 -0.324 0.000 1.137 156 I CB 2.034 39.725 38.000 -0.515 0.000 1.310 156 I HN 0.421 nan 8.210 nan 0.000 0.445 157 H N 5.485 124.521 119.070 -0.058 0.000 2.679 157 H HA 0.593 5.148 4.556 -0.002 0.000 0.367 157 H C -0.947 174.406 175.328 0.041 0.000 1.162 157 H CA -0.689 55.399 56.048 0.067 0.000 1.181 157 H CB 2.911 32.801 29.762 0.214 0.000 1.693 157 H HN 0.358 nan 8.280 nan 0.000 0.538 158 I N 3.641 124.368 120.570 0.261 0.000 2.390 158 I HA 0.203 4.372 4.170 -0.002 0.000 0.283 158 I C -0.435 175.836 176.117 0.257 0.000 1.016 158 I CA -0.463 60.981 61.300 0.240 0.000 1.151 158 I CB 0.846 39.045 38.000 0.332 0.000 1.293 158 I HN 0.208 nan 8.210 nan 0.000 0.458 159 I N 6.802 127.383 120.570 0.019 0.000 2.385 159 I HA 0.335 4.504 4.170 -0.002 0.000 0.294 159 I C -0.432 175.554 176.117 -0.218 0.000 0.988 159 I CA -0.476 60.764 61.300 -0.100 0.000 1.265 159 I CB 1.507 39.287 38.000 -0.366 0.000 1.388 159 I HN 0.402 nan 8.210 nan 0.000 0.480 160 L N 6.607 127.615 121.223 -0.359 0.000 2.316 160 L HA 0.483 4.822 4.340 -0.002 0.000 0.280 160 L C -0.081 176.646 176.870 -0.238 0.000 1.006 160 L CA -0.386 54.203 54.840 -0.418 0.000 0.836 160 L CB 0.805 42.375 42.059 -0.815 0.000 1.221 160 L HN 0.579 nan 8.230 nan 0.000 0.418 161 R N 2.491 122.888 120.500 -0.173 0.000 2.267 161 R HA 0.223 4.561 4.340 -0.002 0.000 0.319 161 R C 0.376 176.597 176.300 -0.131 0.000 1.067 161 R CA 0.653 56.668 56.100 -0.141 0.000 0.936 161 R CB 0.878 31.081 30.300 -0.161 0.000 1.006 161 R HN 0.869 nan 8.270 nan 0.000 0.452 162 T N -0.004 114.483 114.554 -0.111 0.000 3.037 162 T HA 0.217 4.566 4.350 -0.002 0.000 0.251 162 T C 0.358 175.004 174.700 -0.090 0.000 1.079 162 T CA 0.127 62.175 62.100 -0.086 0.000 1.067 162 T CB 0.389 69.227 68.868 -0.049 0.000 0.948 162 T HN 0.652 nan 8.240 nan 0.000 0.496 163 E N 0.000 120.125 120.200 -0.125 0.000 2.725 163 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 163 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 163 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440