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 1nu3_1_A DATA FIRST_RESID 5 DATA SEQUENCE IEQPRWASKD SAAGAASTPD EKIVLEFXDA LTSNDAAKLI EYFAEDTXYQ DATA SEQUENCE NXPLPPAYGR DAVEQTLAGL FTVXSIDAVE TFHIGSSNGL VYTERVDVLR DATA SEQUENCE ALPTGKSYNL SILGVFQLTE GKITGWRDYF DLREFEEAVD LPLRG 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.130 176.117 0.021 0.000 1.063 5 I CA 0.000 61.309 61.300 0.014 0.000 1.566 5 I CB 0.000 38.011 38.000 0.019 0.000 1.214 6 E N 5.327 125.528 120.200 0.002 0.000 2.283 6 E HA 0.260 4.614 4.350 0.006 0.000 0.278 6 E C -0.509 176.035 176.600 -0.093 0.000 1.027 6 E CA -0.773 55.601 56.400 -0.043 0.000 0.843 6 E CB 1.550 31.211 29.700 -0.065 0.000 1.062 6 E HN 0.336 nan 8.360 nan 0.000 0.401 7 Q N 2.684 122.397 119.800 -0.145 0.000 2.271 7 Q HA 0.164 4.507 4.340 0.006 0.000 0.273 7 Q C -2.065 173.617 176.000 -0.531 0.000 1.051 7 Q CA -1.401 54.206 55.803 -0.327 0.000 0.901 7 Q CB -0.196 28.402 28.738 -0.233 0.000 1.174 7 Q HN 0.173 nan 8.270 nan 0.000 0.385 8 P HA 0.091 nan 4.420 nan 0.000 0.269 8 P C 0.598 177.368 177.300 -0.884 0.000 1.209 8 P CA -0.128 62.299 63.100 -1.122 0.000 0.776 8 P CB 0.715 31.065 31.700 -2.251 0.000 0.876 9 R N 2.119 122.266 120.500 -0.588 0.000 2.119 9 R HA -0.149 4.194 4.340 0.006 0.000 0.246 9 R C 1.797 177.971 176.300 -0.209 0.000 1.146 9 R CA 1.990 57.916 56.100 -0.291 0.000 0.962 9 R CB -0.330 29.907 30.300 -0.104 0.000 0.863 9 R HN 0.732 nan 8.270 nan 0.000 0.442 10 W N -0.300 120.956 121.300 -0.074 0.000 3.180 10 W HA 0.383 5.047 4.660 0.006 0.000 0.254 10 W C -0.118 176.409 176.519 0.015 0.000 1.318 10 W CA -0.439 56.891 57.345 -0.025 0.000 1.608 10 W CB -0.109 29.348 29.460 -0.005 0.000 1.124 10 W HN -0.074 nan 8.180 nan 0.000 0.694 11 A N 1.918 124.603 122.820 -0.224 0.000 2.366 11 A HA 0.335 4.658 4.320 0.006 0.000 0.272 11 A C 0.384 178.018 177.584 0.083 0.000 1.135 11 A CA -0.283 51.671 52.037 -0.139 0.000 0.804 11 A CB 0.591 19.102 19.000 -0.816 0.000 1.064 11 A HN 0.125 nan 8.150 nan 0.000 0.499 12 S N 1.126 117.068 115.700 0.404 0.000 2.552 12 S HA 0.075 4.548 4.470 0.006 0.000 0.289 12 S C 0.923 175.588 174.600 0.109 0.000 1.304 12 S CA 0.127 58.471 58.200 0.241 0.000 1.063 12 S CB 0.195 63.573 63.200 0.297 0.000 0.848 12 S HN 0.647 nan 8.310 nan 0.000 0.499 13 K N 2.359 122.797 120.400 0.063 0.000 2.358 13 K HA 0.089 4.412 4.320 0.006 0.000 0.197 13 K C -0.025 176.601 176.600 0.042 0.000 1.025 13 K CA -0.091 56.215 56.287 0.032 0.000 1.104 13 K CB 0.134 32.638 32.500 0.007 0.000 0.855 13 K HN 0.714 nan 8.250 nan 0.000 0.531 14 D N 0.188 120.624 120.400 0.061 0.000 2.488 14 D HA -0.030 4.614 4.640 0.006 0.000 0.238 14 D C 0.673 177.004 176.300 0.052 0.000 1.138 14 D CA 0.315 54.347 54.000 0.054 0.000 0.873 14 D CB 1.020 41.857 40.800 0.061 0.000 1.183 14 D HN -0.103 nan 8.370 nan 0.000 0.458 15 S N 2.489 118.211 115.700 0.037 0.000 2.419 15 S HA -0.185 4.289 4.470 0.006 0.000 0.235 15 S C 1.685 176.308 174.600 0.039 0.000 1.019 15 S CA 1.032 59.252 58.200 0.032 0.000 0.982 15 S CB -0.093 63.120 63.200 0.022 0.000 0.789 15 S HN 0.630 nan 8.310 nan 0.000 0.490 16 A N 0.696 123.544 122.820 0.046 0.000 2.275 16 A HA 0.649 4.972 4.320 0.006 0.000 0.212 16 A C 0.978 178.606 177.584 0.074 0.000 1.201 16 A CA 0.142 52.208 52.037 0.049 0.000 0.843 16 A CB -0.300 18.724 19.000 0.041 0.000 0.873 16 A HN 0.432 nan 8.150 nan 0.000 0.492 17 A N -0.553 122.326 122.820 0.098 0.000 2.492 17 A HA 0.453 4.777 4.320 0.006 0.000 0.254 17 A C 1.583 179.249 177.584 0.136 0.000 1.091 17 A CA 0.562 52.695 52.037 0.160 0.000 0.768 17 A CB -0.674 18.452 19.000 0.211 0.000 1.028 17 A HN 1.891 nan 8.150 nan 0.000 0.498 18 G N 0.813 109.705 108.800 0.153 0.000 2.179 18 G HA2 0.139 4.102 3.960 0.006 0.000 0.260 18 G HA3 0.139 4.102 3.960 0.006 0.000 0.260 18 G C 0.472 175.404 174.900 0.053 0.000 0.977 18 G CA 0.460 45.621 45.100 0.102 0.000 0.641 18 G HN 2.172 nan 8.290 nan 0.000 0.533 19 A N 0.024 122.876 122.820 0.054 0.000 2.301 19 A HA 0.927 5.251 4.320 0.006 0.000 0.312 19 A C 0.703 178.302 177.584 0.025 0.000 1.182 19 A CA 0.710 52.764 52.037 0.028 0.000 0.826 19 A CB 1.003 20.020 19.000 0.028 0.000 1.134 19 A HN 2.038 nan 8.150 nan 0.000 0.501 20 A N 1.763 124.586 122.820 0.006 0.000 2.488 20 A HA 0.480 4.803 4.320 0.006 0.000 0.249 20 A C 0.881 178.469 177.584 0.006 0.000 1.083 20 A CA 0.320 52.356 52.037 -0.001 0.000 0.768 20 A CB 0.027 19.015 19.000 -0.020 0.000 1.017 20 A HN 0.977 nan 8.150 nan 0.000 0.496 21 S N -0.011 115.696 115.700 0.011 0.000 2.603 21 S HA 0.218 4.691 4.470 0.006 0.000 0.232 21 S C 0.470 175.075 174.600 0.008 0.000 1.016 21 S CA 0.442 58.650 58.200 0.013 0.000 0.976 21 S CB 0.154 63.368 63.200 0.023 0.000 0.921 21 S HN 1.177 nan 8.310 nan 0.000 0.516 22 T N -1.682 112.873 114.554 0.001 0.000 2.843 22 T HA 0.462 4.815 4.350 0.006 0.000 0.302 22 T C -2.856 171.834 174.700 -0.016 0.000 1.232 22 T CA -1.599 60.499 62.100 -0.004 0.000 1.009 22 T CB 1.447 70.316 68.868 0.001 0.000 1.254 22 T HN -0.352 nan 8.240 nan 0.000 0.504 23 P HA -0.043 nan 4.420 nan 0.000 0.216 23 P C 0.818 178.092 177.300 -0.042 0.000 1.150 23 P CA 1.085 64.168 63.100 -0.028 0.000 0.843 23 P CB 0.021 31.706 31.700 -0.024 0.000 0.787 24 D N -0.863 119.511 120.400 -0.044 0.000 2.144 24 D HA -0.117 4.526 4.640 0.006 0.000 0.200 24 D C 1.878 178.122 176.300 -0.093 0.000 0.978 24 D CA 0.982 54.942 54.000 -0.067 0.000 0.833 24 D CB -0.411 40.356 40.800 -0.054 0.000 0.961 24 D HN 0.313 nan 8.370 nan 0.000 0.470 25 E N 0.486 120.647 120.200 -0.066 0.000 2.106 25 E HA -0.154 4.200 4.350 0.006 0.000 0.192 25 E C 1.942 178.488 176.600 -0.090 0.000 0.984 25 E CA 0.605 56.959 56.400 -0.076 0.000 0.806 25 E CB 0.073 29.756 29.700 -0.028 0.000 0.750 25 E HN 0.187 nan 8.360 nan 0.000 0.458 26 K N 1.196 121.558 120.400 -0.064 0.000 2.026 26 K HA -0.167 4.156 4.320 0.006 0.000 0.208 26 K C 2.076 178.637 176.600 -0.065 0.000 1.048 26 K CA 1.175 57.429 56.287 -0.054 0.000 0.929 26 K CB -0.082 32.397 32.500 -0.035 0.000 0.713 26 K HN 0.050 nan 8.250 nan 0.000 0.439 27 I N 0.716 121.242 120.570 -0.074 0.000 2.179 27 I HA -0.271 3.902 4.170 0.006 0.000 0.242 27 I C 2.233 178.276 176.117 -0.124 0.000 1.088 27 I CA 0.910 62.177 61.300 -0.054 0.000 1.357 27 I CB -0.138 37.817 38.000 -0.075 0.000 1.051 27 I HN 0.009 nan 8.210 nan 0.000 0.409 28 V N 0.985 120.745 119.914 -0.257 0.000 2.343 28 V HA -0.275 3.848 4.120 0.006 0.000 0.247 28 V C 2.325 178.211 176.094 -0.345 0.000 1.051 28 V CA 1.706 63.718 62.300 -0.480 0.000 1.036 28 V CB -0.466 30.937 31.823 -0.699 0.000 0.654 28 V HN 0.382 nan 8.190 nan 0.000 0.451 29 L N -0.570 120.524 121.223 -0.214 0.000 2.156 29 L HA -0.135 4.208 4.340 0.006 0.000 0.208 29 L C 2.521 179.316 176.870 -0.125 0.000 1.095 29 L CA 1.300 56.044 54.840 -0.159 0.000 0.770 29 L CB -0.551 41.447 42.059 -0.102 0.000 0.914 29 L HN 0.397 nan 8.230 nan 0.000 0.439 30 E N -0.292 119.865 120.200 -0.071 0.000 2.110 30 E HA -0.177 4.177 4.350 0.006 0.000 0.193 30 E C 0.819 177.384 176.600 -0.058 0.000 0.988 30 E CA 0.662 57.061 56.400 -0.002 0.000 0.804 30 E CB 0.005 29.771 29.700 0.111 0.000 0.745 30 E HN 0.186 nan 8.360 nan 0.000 0.458 34 A N 1.251 123.933 122.820 -0.231 0.000 2.066 34 A HA 0.092 4.415 4.320 0.006 0.000 0.218 34 A C 2.170 179.589 177.584 -0.275 0.000 1.157 34 A CA 0.608 52.522 52.037 -0.206 0.000 0.670 34 A CB -0.560 18.346 19.000 -0.158 0.000 0.804 34 A HN 0.216 nan 8.150 nan 0.000 0.453 35 L N 0.231 121.227 121.223 -0.379 0.000 2.081 35 L HA -0.194 4.150 4.340 0.006 0.000 0.212 35 L C 2.740 179.519 176.870 -0.152 0.000 1.080 35 L CA 1.852 56.539 54.840 -0.255 0.000 0.754 35 L CB -1.032 40.896 42.059 -0.218 0.000 0.893 35 L HN 0.621 nan 8.230 nan 0.000 0.433 36 T N -3.632 110.833 114.554 -0.147 0.000 3.098 36 T HA -0.096 4.257 4.350 0.006 0.000 0.266 36 T C 1.909 176.512 174.700 -0.161 0.000 1.145 36 T CA 0.832 62.859 62.100 -0.122 0.000 1.092 36 T CB -0.375 68.438 68.868 -0.092 0.000 0.908 36 T HN 0.477 nan 8.240 nan 0.000 0.526 37 S N 2.326 117.909 115.700 -0.194 0.000 2.419 37 S HA -0.175 4.299 4.470 0.006 0.000 0.233 37 S C 1.158 175.537 174.600 -0.367 0.000 1.016 37 S CA 0.585 58.657 58.200 -0.213 0.000 0.974 37 S CB -0.797 62.308 63.200 -0.158 0.000 0.786 37 S HN 0.579 nan 8.310 nan 0.000 0.492 38 N N 1.988 120.294 118.700 -0.656 0.000 2.710 38 N HA -0.161 4.583 4.740 0.006 0.000 0.249 38 N C -0.953 173.851 175.510 -1.177 0.000 1.059 38 N CA 1.460 53.658 53.050 -1.419 0.000 0.720 38 N CB -1.410 36.677 38.487 -0.668 0.000 0.983 38 N HN 0.708 nan 8.380 nan 0.000 0.544 39 D N -0.636 119.342 120.400 -0.704 0.000 2.420 39 D HA 0.548 5.192 4.640 0.006 0.000 0.255 39 D C 0.870 177.177 176.300 0.012 0.000 1.185 39 D CA -0.081 53.784 54.000 -0.224 0.000 0.904 39 D CB 0.976 41.700 40.800 -0.125 0.000 1.102 39 D HN 0.129 nan 8.370 nan 0.000 0.534 40 A N 3.375 126.309 122.820 0.190 0.000 1.940 40 A HA -0.034 4.289 4.320 0.006 0.000 0.219 40 A C 2.066 179.754 177.584 0.174 0.000 1.176 40 A CA 1.898 54.097 52.037 0.271 0.000 0.631 40 A CB -0.382 18.768 19.000 0.250 0.000 0.814 40 A HN 0.599 nan 8.150 nan 0.000 0.446 41 A N -0.276 122.616 122.820 0.121 0.000 1.930 41 A HA -0.131 4.193 4.320 0.006 0.000 0.217 41 A C 2.117 179.776 177.584 0.124 0.000 1.175 41 A CA 1.898 53.996 52.037 0.101 0.000 0.627 41 A CB -0.401 18.639 19.000 0.067 0.000 0.815 41 A HN 0.583 nan 8.150 nan 0.000 0.443 42 K N -0.160 120.315 120.400 0.126 0.000 2.025 42 K HA -0.039 4.284 4.320 0.006 0.000 0.207 42 K C 1.837 178.622 176.600 0.310 0.000 1.049 42 K CA 1.353 57.737 56.287 0.161 0.000 0.933 42 K CB -0.306 32.260 32.500 0.110 0.000 0.714 42 K HN 0.457 nan 8.250 nan 0.000 0.438 43 L N 0.699 122.132 121.223 0.350 0.000 2.093 43 L HA -0.141 4.202 4.340 0.006 0.000 0.208 43 L C 2.482 179.786 176.870 0.723 0.000 1.085 43 L CA 0.376 55.568 54.840 0.587 0.000 0.755 43 L CB -0.320 42.036 42.059 0.495 0.000 0.904 43 L HN 0.244 nan 8.230 nan 0.000 0.435 44 I N 0.120 120.945 120.570 0.424 0.000 2.567 44 I HA -0.216 3.957 4.170 0.006 0.000 0.257 44 I C 2.337 178.702 176.117 0.415 0.000 1.184 44 I CA 1.275 62.774 61.300 0.331 0.000 1.451 44 I CB -0.315 37.745 38.000 0.099 0.000 1.089 44 I HN 0.172 nan 8.210 nan 0.000 0.441 45 E N -0.456 119.931 120.200 0.312 0.000 2.333 45 E HA -0.204 4.149 4.350 0.006 0.000 0.198 45 E C 1.797 178.432 176.600 0.057 0.000 1.007 45 E CA 0.985 57.468 56.400 0.138 0.000 0.845 45 E CB -0.354 29.361 29.700 0.024 0.000 0.766 45 E HN 0.603 nan 8.360 nan 0.000 0.507 46 Y N -0.866 119.503 120.300 0.116 0.000 2.561 46 Y HA -0.010 4.543 4.550 0.006 0.000 0.291 46 Y C 0.582 176.292 175.900 -0.317 0.000 1.141 46 Y CA 0.211 58.202 58.100 -0.181 0.000 1.303 46 Y CB -0.032 38.134 38.460 -0.489 0.000 1.015 46 Y HN -0.131 nan 8.280 nan 0.000 0.547 47 F N -0.328 119.640 119.950 0.030 0.000 2.422 47 F HA 0.598 5.128 4.527 0.005 0.000 0.333 47 F C 0.637 176.444 175.800 0.011 0.000 1.095 47 F CA -1.762 56.243 58.000 0.008 0.000 1.038 47 F CB 0.585 39.610 39.000 0.041 0.000 1.156 47 F HN -0.210 nan 8.300 nan 0.000 0.483 48 A N 2.030 124.949 122.820 0.164 0.000 2.346 48 A HA 0.256 4.579 4.320 0.006 0.000 0.252 48 A C 1.321 178.991 177.584 0.143 0.000 1.089 48 A CA -0.361 51.743 52.037 0.113 0.000 0.797 48 A CB 0.334 19.379 19.000 0.076 0.000 1.047 48 A HN 0.808 nan 8.150 nan 0.000 0.494 49 E N 0.311 120.570 120.200 0.099 0.000 2.047 49 E HA -0.118 4.235 4.350 0.006 0.000 0.191 49 E C -0.035 176.626 176.600 0.101 0.000 0.987 49 E CA 0.835 57.290 56.400 0.091 0.000 0.799 49 E CB -0.151 29.588 29.700 0.064 0.000 0.752 49 E HN 0.692 nan 8.360 nan 0.000 0.449 50 D N 1.207 121.664 120.400 0.096 0.000 2.383 50 D HA 0.080 4.723 4.640 0.006 0.000 0.245 50 D C -0.552 175.829 176.300 0.135 0.000 1.263 50 D CA 0.383 54.448 54.000 0.109 0.000 0.936 50 D CB 0.263 41.116 40.800 0.088 0.000 1.053 50 D HN -0.083 nan 8.370 nan 0.000 0.507 54 Q N 5.535 124.881 119.800 -0.757 0.000 2.263 54 Q HA 0.457 4.800 4.340 0.006 0.000 0.262 54 Q C -1.415 174.052 176.000 -0.889 0.000 0.984 54 Q CA -0.742 54.568 55.803 -0.822 0.000 0.813 54 Q CB 1.497 29.940 28.738 -0.492 0.000 1.299 54 Q HN 0.811 nan 8.270 nan 0.000 0.428 58 L N 0.460 121.530 121.223 -0.256 0.000 2.309 58 L HA 0.622 4.965 4.340 0.006 0.000 0.261 58 L C -2.593 174.157 176.870 -0.200 0.000 1.021 58 L CA -2.321 52.406 54.840 -0.188 0.000 0.823 58 L CB 1.960 43.917 42.059 -0.169 0.000 1.366 58 L HN -0.312 nan 8.230 nan 0.000 0.423 59 P HA 0.089 nan 4.420 nan 0.000 0.268 59 P C -2.502 174.697 177.300 -0.169 0.000 1.208 59 P CA -0.632 62.395 63.100 -0.122 0.000 0.777 59 P CB -0.239 31.419 31.700 -0.070 0.000 0.875 60 P HA 0.259 nan 4.420 nan 0.000 0.276 60 P C -1.291 175.916 177.300 -0.156 0.000 1.244 60 P CA -0.319 62.650 63.100 -0.219 0.000 0.801 60 P CB 0.768 32.360 31.700 -0.181 0.000 1.006 61 A N 2.118 124.795 122.820 -0.237 0.000 2.303 61 A HA 0.601 4.924 4.320 0.006 0.000 0.320 61 A C -1.364 176.089 177.584 -0.219 0.000 1.192 61 A CA -0.506 51.461 52.037 -0.116 0.000 0.821 61 A CB 0.381 19.351 19.000 -0.050 0.000 1.188 61 A HN 0.465 nan 8.150 nan 0.000 0.492 62 Y N 1.133 121.441 120.300 0.013 0.000 2.364 62 Y HA 0.569 5.122 4.550 0.005 0.000 0.340 62 Y C 0.858 176.776 175.900 0.029 0.000 0.975 62 Y CA 0.480 58.598 58.100 0.029 0.000 1.089 62 Y CB 2.185 40.656 38.460 0.018 0.000 1.192 62 Y HN 1.466 nan 8.280 nan 0.000 0.454 63 G N 2.341 111.243 108.800 0.170 0.000 2.705 63 G HA2 -0.217 3.747 3.960 0.006 0.000 0.686 63 G HA3 -0.217 3.747 3.960 0.006 0.000 0.686 63 G C 0.295 175.229 174.900 0.057 0.000 1.285 63 G CA -0.327 44.841 45.100 0.113 0.000 0.800 63 G HN 0.787 nan 8.290 nan 0.000 0.611 64 R N 0.128 120.658 120.500 0.050 0.000 2.096 64 R HA -0.084 4.259 4.340 0.006 0.000 0.235 64 R C 2.032 178.318 176.300 -0.024 0.000 1.127 64 R CA 2.138 58.242 56.100 0.008 0.000 0.968 64 R CB -0.202 30.128 30.300 0.049 0.000 0.861 64 R HN 0.627 nan 8.270 nan 0.000 0.440 65 D N 0.078 120.482 120.400 0.007 0.000 2.117 65 D HA -0.113 4.531 4.640 0.006 0.000 0.198 65 D C 1.698 177.996 176.300 -0.003 0.000 0.982 65 D CA 1.526 55.529 54.000 0.005 0.000 0.828 65 D CB -0.274 40.537 40.800 0.018 0.000 0.967 65 D HN 0.332 nan 8.370 nan 0.000 0.464 66 A N 0.493 123.319 122.820 0.008 0.000 1.933 66 A HA -0.137 4.186 4.320 0.006 0.000 0.218 66 A C 2.493 180.070 177.584 -0.011 0.000 1.175 66 A CA 1.216 53.259 52.037 0.010 0.000 0.628 66 A CB -0.721 18.299 19.000 0.034 0.000 0.814 66 A HN 0.147 nan 8.150 nan 0.000 0.444 67 V N -0.120 119.766 119.914 -0.048 0.000 2.295 67 V HA -0.272 3.851 4.120 0.006 0.000 0.246 67 V C 2.521 178.534 176.094 -0.135 0.000 1.049 67 V CA 2.333 64.568 62.300 -0.108 0.000 1.024 67 V CB -0.705 30.930 31.823 -0.313 0.000 0.648 67 V HN 0.772 nan 8.190 nan 0.000 0.447 68 E N -0.245 119.879 120.200 -0.127 0.000 2.077 68 E HA -0.282 4.072 4.350 0.006 0.000 0.193 68 E C 2.286 178.879 176.600 -0.011 0.000 0.989 68 E CA 1.529 57.888 56.400 -0.068 0.000 0.800 68 E CB -0.060 29.623 29.700 -0.028 0.000 0.746 68 E HN 0.681 nan 8.360 nan 0.000 0.452 69 Q N -0.529 119.268 119.800 -0.005 0.000 2.119 69 Q HA -0.103 4.240 4.340 0.006 0.000 0.201 69 Q C 2.181 178.187 176.000 0.009 0.000 0.972 69 Q CA 1.765 57.574 55.803 0.011 0.000 0.847 69 Q CB 0.074 28.819 28.738 0.010 0.000 0.903 69 Q HN 0.243 nan 8.270 nan 0.000 0.433 70 T N 1.297 115.854 114.554 0.005 0.000 2.708 70 T HA -0.099 4.255 4.350 0.006 0.000 0.266 70 T C 1.834 176.526 174.700 -0.013 0.000 1.037 70 T CA 0.895 63.002 62.100 0.012 0.000 1.146 70 T CB -0.192 68.710 68.868 0.056 0.000 0.865 70 T HN 0.168 nan 8.240 nan 0.000 0.435 71 L N 0.727 121.930 121.223 -0.034 0.000 2.046 71 L HA -0.091 4.252 4.340 0.006 0.000 0.208 71 L C 3.014 179.833 176.870 -0.085 0.000 1.077 71 L CA 1.209 55.958 54.840 -0.152 0.000 0.747 71 L CB -0.636 41.390 42.059 -0.055 0.000 0.896 71 L HN 0.241 nan 8.230 nan 0.000 0.432 72 A N 0.213 123.070 122.820 0.062 0.000 1.933 72 A HA -0.108 4.216 4.320 0.006 0.000 0.218 72 A C 2.403 180.041 177.584 0.090 0.000 1.175 72 A CA 1.662 53.782 52.037 0.138 0.000 0.628 72 A CB -1.181 17.879 19.000 0.099 0.000 0.814 72 A HN 0.440 nan 8.150 nan 0.000 0.444 73 G N -0.161 108.655 108.800 0.027 0.000 2.421 73 G HA2 -0.159 3.805 3.960 0.006 0.000 0.216 73 G HA3 -0.159 3.805 3.960 0.006 0.000 0.216 73 G C 1.565 176.464 174.900 -0.003 0.000 1.171 73 G CA 1.004 46.114 45.100 0.017 0.000 0.775 73 G HN 0.419 nan 8.290 nan 0.000 0.543 74 L N -0.605 120.565 121.223 -0.089 0.000 2.042 74 L HA -0.024 4.319 4.340 0.006 0.000 0.210 74 L C 2.542 179.365 176.870 -0.079 0.000 1.076 74 L CA 0.801 55.554 54.840 -0.145 0.000 0.749 74 L CB -0.362 41.513 42.059 -0.307 0.000 0.893 74 L HN 0.116 nan 8.230 nan 0.000 0.432 75 F N -0.588 119.395 119.950 0.055 0.000 2.699 75 F HA -0.088 4.442 4.527 0.006 0.000 0.298 75 F C 2.440 178.263 175.800 0.039 0.000 1.154 75 F CA 0.730 58.757 58.000 0.045 0.000 1.457 75 F CB -1.174 37.849 39.000 0.037 0.000 1.106 75 F HN 0.000 nan 8.300 nan 0.000 0.585 76 T N -0.472 114.192 114.554 0.183 0.000 2.985 76 T HA 0.034 4.388 4.350 0.006 0.000 0.266 76 T C 1.041 175.798 174.700 0.095 0.000 1.076 76 T CA 0.942 63.112 62.100 0.117 0.000 1.135 76 T CB -0.302 68.615 68.868 0.081 0.000 0.890 76 T HN 0.069 nan 8.240 nan 0.000 0.480 80 I N 4.589 125.249 120.570 0.151 0.000 2.294 80 I HA 0.230 4.403 4.170 0.006 0.000 0.295 80 I C 0.379 176.511 176.117 0.025 0.000 1.098 80 I CA -0.365 60.987 61.300 0.087 0.000 1.277 80 I CB 0.726 38.798 38.000 0.120 0.000 1.434 80 I HN 0.639 nan 8.210 nan 0.000 0.498 81 D N 5.084 125.494 120.400 0.017 0.000 2.249 81 D HA 0.164 4.807 4.640 0.006 0.000 0.205 81 D C 0.583 176.868 176.300 -0.024 0.000 0.962 81 D CA 0.686 54.684 54.000 -0.002 0.000 0.860 81 D CB 0.543 41.349 40.800 0.011 0.000 0.955 81 D HN 0.611 nan 8.370 nan 0.000 0.505 82 A N -0.465 122.336 122.820 -0.033 0.000 2.594 82 A HA 0.551 4.874 4.320 0.006 0.000 0.296 82 A C -1.592 175.949 177.584 -0.071 0.000 1.056 82 A CA -0.578 51.427 52.037 -0.053 0.000 0.693 82 A CB 1.402 20.374 19.000 -0.048 0.000 1.278 82 A HN -0.134 nan 8.150 nan 0.000 0.408 83 V N 1.229 121.087 119.914 -0.094 0.000 2.686 83 V HA 0.665 4.789 4.120 0.006 0.000 0.306 83 V C -0.411 175.585 176.094 -0.162 0.000 1.065 83 V CA -0.373 61.854 62.300 -0.122 0.000 0.894 83 V CB 1.755 33.510 31.823 -0.114 0.000 1.004 83 V HN 0.982 nan 8.190 nan 0.000 0.424 84 E N 2.248 122.299 120.200 -0.248 0.000 2.224 84 E HA 0.572 4.925 4.350 0.006 0.000 0.265 84 E C -1.155 175.118 176.600 -0.545 0.000 0.878 84 E CA -0.465 55.728 56.400 -0.345 0.000 0.759 84 E CB 1.964 31.458 29.700 -0.344 0.000 1.164 84 E HN 0.645 nan 8.360 nan 0.000 0.414 85 T N 5.515 119.843 114.554 -0.378 0.000 2.753 85 T HA 0.220 4.574 4.350 0.006 0.000 0.297 85 T C 0.287 174.834 174.700 -0.254 0.000 0.981 85 T CA -0.396 61.523 62.100 -0.302 0.000 0.956 85 T CB 0.203 69.002 68.868 -0.115 0.000 0.936 85 T HN 0.370 nan 8.240 nan 0.000 0.463 86 F N 1.469 121.380 119.950 -0.065 0.000 2.187 86 F HA 0.161 4.691 4.527 0.005 0.000 0.295 86 F C 1.257 176.926 175.800 -0.219 0.000 1.091 86 F CA 0.285 58.144 58.000 -0.234 0.000 1.308 86 F CB -0.160 38.587 39.000 -0.421 0.000 1.030 86 F HN 0.567 nan 8.300 nan 0.000 0.487 87 H N -1.319 117.937 119.070 0.310 0.000 2.771 87 H HA 0.592 5.151 4.556 0.005 0.000 0.361 87 H C -1.054 174.378 175.328 0.173 0.000 1.108 87 H CA -0.774 55.411 56.048 0.227 0.000 1.201 87 H CB 2.872 32.784 29.762 0.250 0.000 1.681 87 H HN -0.072 nan 8.280 nan 0.000 0.534 88 I N 2.085 122.812 120.570 0.261 0.000 2.647 88 I HA 0.745 4.919 4.170 0.006 0.000 0.295 88 I C -0.750 175.471 176.117 0.173 0.000 1.078 88 I CA -0.261 61.155 61.300 0.194 0.000 1.048 88 I CB 1.755 39.820 38.000 0.107 0.000 1.239 88 I HN 0.793 nan 8.210 nan 0.000 0.421 89 G N 3.479 112.401 108.800 0.204 0.000 2.682 89 G HA2 0.728 4.691 3.960 0.006 0.000 0.290 89 G HA3 0.728 4.691 3.960 0.006 0.000 0.290 89 G C -1.806 173.248 174.900 0.256 0.000 1.425 89 G CA -0.261 44.951 45.100 0.186 0.000 0.807 89 G HN 0.828 nan 8.290 nan 0.000 0.482 90 S N -1.535 114.297 115.700 0.219 0.000 2.567 90 S HA 0.870 5.343 4.470 0.006 0.000 0.270 90 S C -0.988 173.722 174.600 0.183 0.000 1.152 90 S CA -0.615 57.714 58.200 0.214 0.000 0.835 90 S CB 1.747 65.003 63.200 0.093 0.000 1.115 90 S HN 1.329 nan 8.310 nan 0.000 0.459 91 S N 1.368 117.183 115.700 0.190 0.000 2.542 91 S HA 0.579 5.052 4.470 0.006 0.000 0.276 91 S C -0.880 173.784 174.600 0.106 0.000 1.148 91 S CA -0.984 57.294 58.200 0.130 0.000 0.886 91 S CB 1.227 64.506 63.200 0.132 0.000 1.109 91 S HN 0.938 nan 8.310 nan 0.000 0.458 92 N N 1.239 119.980 118.700 0.068 0.000 2.721 92 N HA -0.228 4.515 4.740 0.006 0.000 0.249 92 N C 0.756 176.291 175.510 0.042 0.000 1.072 92 N CA 1.321 54.403 53.050 0.054 0.000 0.710 92 N CB -1.530 36.995 38.487 0.062 0.000 0.993 92 N HN 1.569 nan 8.380 nan 0.000 0.547 93 G N -1.430 107.386 108.800 0.027 0.000 2.157 93 G HA2 -0.281 3.682 3.960 0.006 0.000 0.239 93 G HA3 -0.281 3.682 3.960 0.006 0.000 0.239 93 G C -0.174 174.718 174.900 -0.013 0.000 0.982 93 G CA 0.389 45.494 45.100 0.009 0.000 0.650 93 G HN 0.404 nan 8.290 nan 0.000 0.527 94 L N 0.514 121.717 121.223 -0.032 0.000 2.365 94 L HA 0.739 5.082 4.340 0.006 0.000 0.273 94 L C -0.043 176.683 176.870 -0.241 0.000 1.000 94 L CA -1.313 53.431 54.840 -0.161 0.000 0.819 94 L CB 2.322 44.247 42.059 -0.224 0.000 1.284 94 L HN -0.066 nan 8.230 nan 0.000 0.418 95 V N 2.371 122.132 119.914 -0.254 0.000 2.581 95 V HA 0.472 4.595 4.120 0.006 0.000 0.303 95 V C -1.097 174.891 176.094 -0.177 0.000 1.041 95 V CA -0.652 61.576 62.300 -0.120 0.000 0.907 95 V CB 1.798 33.606 31.823 -0.025 0.000 0.994 95 V HN 0.423 nan 8.190 nan 0.000 0.442 96 Y N 1.437 121.866 120.300 0.215 0.000 2.409 96 Y HA 0.655 5.208 4.550 0.006 0.000 0.343 96 Y C 0.462 176.511 175.900 0.249 0.000 0.973 96 Y CA -0.822 57.422 58.100 0.239 0.000 1.064 96 Y CB 2.343 40.891 38.460 0.146 0.000 1.207 96 Y HN 0.668 nan 8.280 nan 0.000 0.452 97 T N -0.602 114.222 114.554 0.450 0.000 2.840 97 T HA 0.439 4.792 4.350 0.006 0.000 0.287 97 T C -0.932 173.966 174.700 0.330 0.000 0.991 97 T CA -0.995 61.313 62.100 0.348 0.000 0.964 97 T CB 1.610 70.681 68.868 0.338 0.000 0.954 97 T HN 0.683 nan 8.240 nan 0.000 0.438 98 E N 3.234 123.624 120.200 0.316 0.000 2.109 98 E HA 0.494 4.847 4.350 0.006 0.000 0.278 98 E C 0.024 176.777 176.600 0.255 0.000 0.954 98 E CA -0.792 55.817 56.400 0.349 0.000 0.779 98 E CB 0.638 30.627 29.700 0.482 0.000 1.093 98 E HN 0.801 nan 8.360 nan 0.000 0.401 99 R N 1.130 121.735 120.500 0.175 0.000 2.795 99 R HA 0.651 4.995 4.340 0.006 0.000 0.268 99 R C -1.555 174.702 176.300 -0.072 0.000 1.041 99 R CA -0.936 55.071 56.100 -0.156 0.000 0.927 99 R CB 1.226 31.455 30.300 -0.120 0.000 1.235 99 R HN 0.197 nan 8.270 nan 0.000 0.463 100 V N 1.199 120.941 119.914 -0.286 0.000 2.540 100 V HA 0.323 4.447 4.120 0.006 0.000 0.302 100 V C -1.234 174.782 176.094 -0.130 0.000 1.035 100 V CA -0.719 61.523 62.300 -0.098 0.000 0.873 100 V CB 1.881 33.699 31.823 -0.009 0.000 0.992 100 V HN 0.681 nan 8.190 nan 0.000 0.428 101 D N 2.867 123.206 120.400 -0.101 0.000 2.256 101 D HA 0.454 5.098 4.640 0.006 0.000 0.240 101 D C -0.434 175.805 176.300 -0.101 0.000 1.062 101 D CA -0.141 53.798 54.000 -0.102 0.000 0.832 101 D CB 2.182 42.916 40.800 -0.110 0.000 1.135 101 D HN 0.231 nan 8.370 nan 0.000 0.484 102 V N 3.864 123.737 119.914 -0.068 0.000 2.368 102 V HA 0.282 4.405 4.120 0.006 0.000 0.266 102 V C 0.157 176.253 176.094 0.004 0.000 1.045 102 V CA -0.437 61.842 62.300 -0.035 0.000 0.899 102 V CB 0.284 32.093 31.823 -0.024 0.000 1.006 102 V HN 0.331 nan 8.190 nan 0.000 0.470 103 L N 5.707 126.960 121.223 0.049 0.000 2.346 103 L HA 0.686 5.029 4.340 0.006 0.000 0.276 103 L C -0.040 176.959 176.870 0.214 0.000 1.006 103 L CA -0.646 54.259 54.840 0.107 0.000 0.817 103 L CB 2.042 44.108 42.059 0.011 0.000 1.272 103 L HN 0.550 nan 8.230 nan 0.000 0.421 104 R N 2.251 122.860 120.500 0.182 0.000 2.480 104 R HA 0.683 5.026 4.340 0.006 0.000 0.306 104 R C -0.791 175.605 176.300 0.159 0.000 0.958 104 R CA -0.470 55.725 56.100 0.158 0.000 0.861 104 R CB 1.776 32.136 30.300 0.100 0.000 1.171 104 R HN 0.749 nan 8.270 nan 0.000 0.445 105 A N 5.648 128.545 122.820 0.129 0.000 2.347 105 A HA 0.227 4.550 4.320 0.006 0.000 0.287 105 A C 1.099 178.719 177.584 0.059 0.000 1.199 105 A CA -0.504 51.584 52.037 0.084 0.000 0.851 105 A CB 0.199 19.197 19.000 -0.003 0.000 1.118 105 A HN 0.976 nan 8.150 nan 0.000 0.525 106 L N 2.860 124.123 121.223 0.067 0.000 2.042 106 L HA -0.115 4.228 4.340 0.006 0.000 0.210 106 L C -0.345 176.543 176.870 0.030 0.000 1.076 106 L CA 1.331 56.202 54.840 0.051 0.000 0.749 106 L CB -1.456 40.638 42.059 0.058 0.000 0.893 106 L HN 0.501 nan 8.230 nan 0.000 0.432 107 P HA -0.117 nan 4.420 nan 0.000 0.220 107 P C 1.373 178.674 177.300 0.002 0.000 1.148 107 P CA 1.549 64.654 63.100 0.008 0.000 0.803 107 P CB -0.020 31.679 31.700 -0.001 0.000 0.782 108 T N -7.139 107.414 114.554 -0.001 0.000 2.959 108 T HA 0.383 4.736 4.350 0.006 0.000 0.254 108 T C 1.566 176.269 174.700 0.005 0.000 1.003 108 T CA 0.527 62.624 62.100 -0.006 0.000 0.950 108 T CB -0.312 68.541 68.868 -0.025 0.000 1.090 108 T HN 0.159 nan 8.240 nan 0.000 0.503 109 G N 1.891 110.701 108.800 0.016 0.000 2.168 109 G HA2 -0.265 3.699 3.960 0.006 0.000 0.263 109 G HA3 -0.265 3.699 3.960 0.006 0.000 0.263 109 G C -0.064 174.856 174.900 0.033 0.000 0.977 109 G CA 0.433 45.548 45.100 0.026 0.000 0.659 109 G HN 0.686 nan 8.290 nan 0.000 0.533 110 K N 0.530 120.948 120.400 0.030 0.000 2.118 110 K HA 0.629 4.953 4.320 0.006 0.000 0.267 110 K C -0.062 176.588 176.600 0.084 0.000 0.991 110 K CA -0.272 56.041 56.287 0.043 0.000 0.916 110 K CB 1.392 33.901 32.500 0.015 0.000 1.041 110 K HN 0.147 nan 8.250 nan 0.000 0.455 111 S N 0.998 116.769 115.700 0.118 0.000 2.648 111 S HA 0.522 4.995 4.470 0.006 0.000 0.305 111 S C -1.616 173.154 174.600 0.285 0.000 1.094 111 S CA -0.735 57.574 58.200 0.180 0.000 0.983 111 S CB 0.969 64.242 63.200 0.121 0.000 1.101 111 S HN 0.529 nan 8.310 nan 0.000 0.514 112 Y N 1.126 121.523 120.300 0.160 0.000 2.482 112 Y HA 0.409 4.961 4.550 0.004 0.000 0.334 112 Y C -1.683 174.286 175.900 0.114 0.000 1.091 112 Y CA -0.995 57.207 58.100 0.170 0.000 1.027 112 Y CB 1.224 39.876 38.460 0.321 0.000 1.306 112 Y HN 0.581 nan 8.280 nan 0.000 0.446 113 N N 5.008 123.395 118.700 -0.523 0.000 2.437 113 N HA 0.265 5.009 4.740 0.006 0.000 0.243 113 N C -1.414 173.739 175.510 -0.595 0.000 1.041 113 N CA -0.334 52.473 53.050 -0.405 0.000 0.940 113 N CB 1.085 39.416 38.487 -0.259 0.000 1.133 113 N HN 0.543 nan 8.380 nan 0.000 0.506 114 L N 1.952 123.010 121.223 -0.274 0.000 2.265 114 L HA 0.341 4.685 4.340 0.006 0.000 0.288 114 L C -0.093 176.757 176.870 -0.035 0.000 1.058 114 L CA -0.112 54.660 54.840 -0.113 0.000 0.809 114 L CB 0.589 42.518 42.059 -0.216 0.000 1.179 114 L HN 0.320 nan 8.230 nan 0.000 0.429 115 S N 6.507 122.259 115.700 0.086 0.000 2.474 115 S HA 0.599 5.072 4.470 0.006 0.000 0.276 115 S C -0.157 174.576 174.600 0.221 0.000 1.227 115 S CA -0.187 58.129 58.200 0.194 0.000 1.050 115 S CB 0.098 63.453 63.200 0.257 0.000 0.939 115 S HN 0.486 nan 8.310 nan 0.000 0.490 116 I N 3.157 123.861 120.570 0.224 0.000 2.647 116 I HA 0.429 4.602 4.170 0.006 0.000 0.295 116 I C -1.183 175.107 176.117 0.287 0.000 1.078 116 I CA -0.867 60.593 61.300 0.267 0.000 1.048 116 I CB 1.960 40.076 38.000 0.194 0.000 1.239 116 I HN 0.349 nan 8.210 nan 0.000 0.421 117 L N 4.836 126.244 121.223 0.309 0.000 2.333 117 L HA 0.881 5.224 4.340 0.006 0.000 0.280 117 L C -0.197 176.884 176.870 0.351 0.000 1.004 117 L CA 0.136 55.148 54.840 0.286 0.000 0.820 117 L CB 1.502 43.669 42.059 0.181 0.000 1.247 117 L HN 0.659 nan 8.230 nan 0.000 0.416 118 G N 3.187 112.208 108.800 0.368 0.000 2.533 118 G HA2 0.645 4.608 3.960 0.006 0.000 0.304 118 G HA3 0.645 4.608 3.960 0.006 0.000 0.304 118 G C -1.969 173.090 174.900 0.266 0.000 1.263 118 G CA -0.584 44.721 45.100 0.341 0.000 0.964 118 G HN 0.596 nan 8.290 nan 0.000 0.479 119 V N 0.576 120.529 119.914 0.064 0.000 2.735 119 V HA 0.862 4.985 4.120 0.006 0.000 0.310 119 V C -1.634 174.285 176.094 -0.292 0.000 1.061 119 V CA -0.988 61.283 62.300 -0.048 0.000 0.913 119 V CB 1.524 33.356 31.823 0.014 0.000 1.005 119 V HN 0.542 nan 8.190 nan 0.000 0.428 120 F N 4.374 124.298 119.950 -0.043 0.000 2.518 120 F HA 0.568 5.098 4.527 0.006 0.000 0.323 120 F C -0.023 175.712 175.800 -0.109 0.000 1.129 120 F CA -0.443 57.528 58.000 -0.049 0.000 0.920 120 F CB 2.018 40.922 39.000 -0.160 0.000 1.160 120 F HN 0.465 nan 8.300 nan 0.000 0.440 121 Q N 3.450 123.299 119.800 0.080 0.000 2.325 121 Q HA 0.680 5.023 4.340 0.006 0.000 0.262 121 Q C -1.800 174.206 176.000 0.009 0.000 0.968 121 Q CA -0.755 55.065 55.803 0.028 0.000 0.877 121 Q CB 1.219 29.977 28.738 0.034 0.000 1.253 121 Q HN 0.674 nan 8.270 nan 0.000 0.448 122 L N 2.698 123.911 121.223 -0.016 0.000 2.346 122 L HA 0.565 4.909 4.340 0.006 0.000 0.274 122 L C -0.481 176.375 176.870 -0.024 0.000 1.007 122 L CA -0.272 54.542 54.840 -0.043 0.000 0.818 122 L CB 2.440 44.454 42.059 -0.074 0.000 1.284 122 L HN 0.562 nan 8.230 nan 0.000 0.424 123 T N 1.807 116.347 114.554 -0.023 0.000 2.840 123 T HA 0.306 4.659 4.350 0.006 0.000 0.287 123 T C -0.576 174.113 174.700 -0.019 0.000 0.991 123 T CA -0.516 61.577 62.100 -0.010 0.000 0.964 123 T CB 1.278 70.149 68.868 0.006 0.000 0.954 123 T HN 0.526 nan 8.240 nan 0.000 0.438 124 E N 1.859 122.048 120.200 -0.018 0.000 2.199 124 E HA -0.268 4.086 4.350 0.006 0.000 0.208 124 E C 1.173 177.750 176.600 -0.038 0.000 1.310 124 E CA 1.245 57.630 56.400 -0.023 0.000 0.709 124 E CB -1.600 28.091 29.700 -0.016 0.000 1.127 124 E HN 1.359 nan 8.360 nan 0.000 0.354 125 G N -0.726 108.045 108.800 -0.049 0.000 2.168 125 G HA2 -0.346 3.617 3.960 0.006 0.000 0.263 125 G HA3 -0.346 3.617 3.960 0.006 0.000 0.263 125 G C 0.227 175.071 174.900 -0.093 0.000 0.977 125 G CA 1.010 46.069 45.100 -0.068 0.000 0.659 125 G HN 0.220 nan 8.290 nan 0.000 0.533 126 K N -0.136 120.212 120.400 -0.087 0.000 2.203 126 K HA 0.611 4.934 4.320 0.006 0.000 0.251 126 K C 0.374 176.891 176.600 -0.139 0.000 0.944 126 K CA -1.018 55.203 56.287 -0.110 0.000 0.829 126 K CB 1.806 34.272 32.500 -0.056 0.000 1.125 126 K HN 0.191 nan 8.250 nan 0.000 0.430 127 I N 2.225 122.639 120.570 -0.260 0.000 2.379 127 I HA -0.032 4.141 4.170 0.006 0.000 0.290 127 I C 1.622 177.702 176.117 -0.060 0.000 1.063 127 I CA 0.142 61.268 61.300 -0.290 0.000 1.351 127 I CB 0.760 38.285 38.000 -0.792 0.000 1.410 127 I HN 0.718 nan 8.210 nan 0.000 0.505 128 T N 1.267 115.830 114.554 0.014 0.000 3.037 128 T HA 0.275 4.628 4.350 0.006 0.000 0.252 128 T C 0.694 175.469 174.700 0.125 0.000 1.073 128 T CA 0.073 62.224 62.100 0.086 0.000 1.091 128 T CB 0.385 69.291 68.868 0.064 0.000 0.935 128 T HN 0.682 nan 8.240 nan 0.000 0.488 129 G N 0.002 108.875 108.800 0.122 0.000 2.759 129 G HA2 0.458 4.421 3.960 0.006 0.000 0.297 129 G HA3 0.458 4.421 3.960 0.006 0.000 0.297 129 G C -2.556 172.479 174.900 0.225 0.000 1.434 129 G CA -0.887 44.308 45.100 0.159 0.000 0.980 129 G HN 0.270 nan 8.290 nan 0.000 0.531 130 W N 2.916 124.243 121.300 0.045 0.000 2.884 130 W HA 0.721 5.385 4.660 0.006 0.000 0.336 130 W C -1.119 175.392 176.519 -0.013 0.000 1.038 130 W CA -1.773 55.528 57.345 -0.073 0.000 1.247 130 W CB 1.231 30.758 29.460 0.112 0.000 1.351 130 W HN 0.496 nan 8.180 nan 0.000 0.446 131 R N 4.243 124.740 120.500 -0.005 0.000 2.476 131 R HA 0.341 4.685 4.340 0.006 0.000 0.305 131 R C -1.202 175.042 176.300 -0.092 0.000 0.965 131 R CA -0.835 55.155 56.100 -0.184 0.000 0.867 131 R CB 2.032 32.290 30.300 -0.071 0.000 1.176 131 R HN 0.204 nan 8.270 nan 0.000 0.447 132 D N 1.957 122.222 120.400 -0.225 0.000 2.217 132 D HA 0.244 4.887 4.640 0.006 0.000 0.243 132 D C -0.940 175.374 176.300 0.024 0.000 1.054 132 D CA -0.122 53.934 54.000 0.094 0.000 0.838 132 D CB 1.245 42.147 40.800 0.169 0.000 1.162 132 D HN 0.281 nan 8.370 nan 0.000 0.472 133 Y N 2.466 122.844 120.300 0.131 0.000 2.352 133 Y HA 0.522 5.074 4.550 0.003 0.000 0.339 133 Y C 0.052 176.065 175.900 0.188 0.000 0.992 133 Y CA -0.838 57.271 58.100 0.014 0.000 1.100 133 Y CB 0.881 39.351 38.460 0.015 0.000 1.192 133 Y HN 0.271 nan 8.280 nan 0.000 0.458 134 F N -1.103 118.920 119.950 0.122 0.000 2.900 134 F HA 0.422 4.952 4.527 0.005 0.000 0.321 134 F C -1.970 173.877 175.800 0.077 0.000 1.160 134 F CA -1.579 56.483 58.000 0.103 0.000 0.890 134 F CB 1.113 40.159 39.000 0.076 0.000 1.334 134 F HN 0.252 nan 8.300 nan 0.000 0.459 135 D N 1.163 121.756 120.400 0.322 0.000 2.274 135 D HA 0.386 5.029 4.640 0.006 0.000 0.239 135 D C 0.369 176.877 176.300 0.347 0.000 1.104 135 D CA -0.461 53.657 54.000 0.196 0.000 0.840 135 D CB 1.668 42.582 40.800 0.190 0.000 1.100 135 D HN 0.698 nan 8.370 nan 0.000 0.477 136 L N 4.831 126.169 121.223 0.192 0.000 2.131 136 L HA 0.154 4.498 4.340 0.006 0.000 0.206 136 L C 2.103 179.101 176.870 0.214 0.000 1.087 136 L CA 1.389 56.414 54.840 0.309 0.000 0.767 136 L CB -0.473 41.683 42.059 0.162 0.000 0.917 136 L HN 0.525 nan 8.230 nan 0.000 0.441 137 R N 0.144 120.708 120.500 0.106 0.000 2.091 137 R HA -0.219 4.125 4.340 0.006 0.000 0.238 137 R C 2.140 178.444 176.300 0.006 0.000 1.136 137 R CA 1.878 58.002 56.100 0.040 0.000 0.959 137 R CB -0.313 30.001 30.300 0.022 0.000 0.856 137 R HN 0.732 nan 8.270 nan 0.000 0.437 138 E N -0.502 119.721 120.200 0.040 0.000 2.110 138 E HA -0.226 4.127 4.350 0.006 0.000 0.193 138 E C 1.853 178.258 176.600 -0.325 0.000 0.988 138 E CA 1.024 57.394 56.400 -0.050 0.000 0.804 138 E CB -0.588 29.169 29.700 0.095 0.000 0.745 138 E HN 0.389 nan 8.360 nan 0.000 0.458 139 F N 2.457 122.186 119.950 -0.368 0.000 2.084 139 F HA -0.056 4.473 4.527 0.003 0.000 0.296 139 F C 1.979 177.597 175.800 -0.303 0.000 1.111 139 F CA 1.749 59.446 58.000 -0.505 0.000 1.224 139 F CB -0.287 38.659 39.000 -0.090 0.000 0.991 139 F HN -0.088 nan 8.300 nan 0.000 0.471 140 E N 0.093 120.093 120.200 -0.333 0.000 2.097 140 E HA -0.268 4.085 4.350 0.006 0.000 0.196 140 E C 2.109 178.522 176.600 -0.311 0.000 1.000 140 E CA 1.881 58.057 56.400 -0.373 0.000 0.804 140 E CB -0.338 29.270 29.700 -0.154 0.000 0.740 140 E HN 0.613 nan 8.360 nan 0.000 0.454 141 E N 0.299 120.359 120.200 -0.234 0.000 2.106 141 E HA -0.142 4.211 4.350 0.006 0.000 0.192 141 E C 2.083 178.570 176.600 -0.189 0.000 0.984 141 E CA 0.751 57.049 56.400 -0.171 0.000 0.806 141 E CB -0.075 29.558 29.700 -0.112 0.000 0.750 141 E HN 0.226 nan 8.360 nan 0.000 0.458 142 A N 1.080 123.729 122.820 -0.286 0.000 1.902 142 A HA -0.131 4.193 4.320 0.006 0.000 0.217 142 A C 2.328 179.822 177.584 -0.150 0.000 1.181 142 A CA 1.724 53.636 52.037 -0.210 0.000 0.623 142 A CB -0.343 18.440 19.000 -0.361 0.000 0.818 142 A HN 0.246 nan 8.150 nan 0.000 0.443 143 V N -4.770 114.985 119.914 -0.266 0.000 3.528 143 V HA 0.250 4.373 4.120 0.006 0.000 0.294 143 V C -0.250 175.730 176.094 -0.190 0.000 1.404 143 V CA 0.484 62.658 62.300 -0.209 0.000 1.065 143 V CB -0.349 31.307 31.823 -0.278 0.000 0.904 143 V HN 0.410 nan 8.190 nan 0.000 0.435 144 D N 0.381 120.668 120.400 -0.189 0.000 2.723 144 D HA -0.165 4.479 4.640 0.006 0.000 0.236 144 D C -0.476 175.741 176.300 -0.139 0.000 1.138 144 D CA 1.328 55.248 54.000 -0.135 0.000 0.676 144 D CB -1.082 39.667 40.800 -0.084 0.000 1.069 144 D HN 0.577 nan 8.370 nan 0.000 0.430 145 L N 0.629 121.729 121.223 -0.204 0.000 2.377 145 L HA 0.425 4.768 4.340 0.006 0.000 0.270 145 L C -2.320 174.454 176.870 -0.159 0.000 0.991 145 L CA -1.570 53.168 54.840 -0.170 0.000 0.851 145 L CB 1.668 43.606 42.059 -0.201 0.000 1.218 145 L HN -0.291 nan 8.230 nan 0.000 0.420 146 P HA 0.068 nan 4.420 nan 0.000 0.238 146 P C 0.729 178.007 177.300 -0.038 0.000 1.794 146 P CA -0.322 62.738 63.100 -0.067 0.000 1.088 146 P CB 0.786 32.456 31.700 -0.050 0.000 1.923 147 L N 2.778 123.987 121.223 -0.024 0.000 2.012 147 L HA -0.119 4.224 4.340 0.006 0.000 0.210 147 L C 2.477 179.355 176.870 0.013 0.000 1.073 147 L CA 1.988 56.840 54.840 0.019 0.000 0.748 147 L CB -0.527 41.588 42.059 0.094 0.000 0.891 147 L HN 0.138 nan 8.230 nan 0.000 0.431 148 R N -1.517 118.989 120.500 0.010 0.000 2.121 148 R HA 0.283 4.626 4.340 0.006 0.000 0.206 148 R C 0.743 177.034 176.300 -0.015 0.000 1.094 148 R CA 0.747 56.843 56.100 -0.007 0.000 1.055 148 R CB 0.145 30.439 30.300 -0.011 0.000 0.964 148 R HN 0.481 nan 8.270 nan 0.000 0.473 149 G N 0.000 108.790 108.800 -0.017 0.000 5.446 149 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 149 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 149 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925