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 1a97_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVAISS YDHDNQRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPIS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.669 176.600 0.115 0.000 1.382 3 E CA 0.000 56.439 56.400 0.065 0.000 0.976 3 E CB 0.000 29.732 29.700 0.053 0.000 0.812 4 K N 1.324 121.788 120.400 0.105 0.000 2.263 4 K HA 0.722 5.042 4.320 -0.000 0.000 0.272 4 K C -0.861 175.817 176.600 0.131 0.000 1.033 4 K CA -0.758 55.613 56.287 0.140 0.000 0.884 4 K CB 0.936 33.489 32.500 0.088 0.000 1.107 4 K HN 1.164 nan 8.250 nan 0.000 0.460 5 Y N 4.311 124.594 120.300 -0.028 0.000 2.385 5 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 5 Y C -0.293 175.519 175.900 -0.146 0.000 0.965 5 Y CA -1.833 56.206 58.100 -0.101 0.000 1.180 5 Y CB 0.690 39.047 38.460 -0.170 0.000 1.139 5 Y HN 0.529 nan 8.280 nan 0.000 0.502 6 I N 7.607 127.882 120.570 -0.492 0.000 2.395 6 I HA 0.219 4.388 4.170 -0.000 0.000 0.289 6 I C -0.494 175.244 176.117 -0.632 0.000 1.023 6 I CA -0.617 60.412 61.300 -0.451 0.000 1.350 6 I CB 0.994 38.830 38.000 -0.273 0.000 1.409 6 I HN 0.311 nan 8.210 nan 0.000 0.507 7 V N 5.763 125.384 119.914 -0.487 0.000 2.376 7 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 7 V C 0.467 176.355 176.094 -0.342 0.000 1.015 7 V CA -0.679 61.393 62.300 -0.379 0.000 0.834 7 V CB 1.757 33.397 31.823 -0.306 0.000 1.001 7 V HN 0.915 nan 8.190 nan 0.000 0.428 8 T N -0.150 114.262 114.554 -0.237 0.000 2.847 8 T HA 0.277 4.627 4.350 -0.000 0.000 0.279 8 T C 0.816 175.434 174.700 -0.137 0.000 0.984 8 T CA -0.300 61.682 62.100 -0.197 0.000 0.988 8 T CB 1.027 69.849 68.868 -0.078 0.000 1.040 8 T HN 0.532 nan 8.240 nan 0.000 0.528 9 W N 0.334 121.605 121.300 -0.049 0.000 2.338 9 W HA -0.061 4.599 4.660 0.000 0.000 0.304 9 W C 2.123 178.626 176.519 -0.027 0.000 1.212 9 W CA 0.915 58.252 57.345 -0.014 0.000 1.264 9 W CB -0.291 29.174 29.460 0.008 0.000 1.142 9 W HN 0.729 nan 8.180 nan 0.000 0.512 10 D N -0.292 120.222 120.400 0.190 0.000 2.097 10 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 10 D C 2.145 178.431 176.300 -0.023 0.000 0.989 10 D CA 1.503 55.547 54.000 0.072 0.000 0.827 10 D CB -0.586 40.236 40.800 0.037 0.000 0.966 10 D HN 0.058 nan 8.370 nan 0.000 0.456 11 M N 0.257 119.810 119.600 -0.080 0.000 2.117 11 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 11 M C 2.366 178.432 176.300 -0.390 0.000 1.065 11 M CA 0.705 55.853 55.300 -0.254 0.000 1.114 11 M CB -1.107 31.391 32.600 -0.170 0.000 1.361 11 M HN 0.061 nan 8.290 nan 0.000 0.408 12 L N 0.614 121.779 121.223 -0.098 0.000 2.083 12 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 12 L C 2.499 179.383 176.870 0.023 0.000 1.083 12 L CA 1.917 56.777 54.840 0.034 0.000 0.752 12 L CB -0.823 41.310 42.059 0.124 0.000 0.899 12 L HN 0.413 nan 8.230 nan 0.000 0.433 13 Q N -0.710 119.113 119.800 0.037 0.000 2.167 13 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 13 Q C 2.229 178.217 176.000 -0.019 0.000 0.970 13 Q CA 1.782 57.611 55.803 0.044 0.000 0.855 13 Q CB -0.117 28.661 28.738 0.067 0.000 0.911 13 Q HN 0.664 nan 8.270 nan 0.000 0.438 14 I N 0.199 120.705 120.570 -0.107 0.000 2.202 14 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 14 I C 2.069 178.152 176.117 -0.057 0.000 1.091 14 I CA 0.937 62.169 61.300 -0.114 0.000 1.368 14 I CB -0.384 37.502 38.000 -0.190 0.000 1.058 14 I HN 0.318 nan 8.210 nan 0.000 0.410 15 H N 0.808 119.857 119.070 -0.035 0.000 2.357 15 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 15 H C 2.370 177.643 175.328 -0.092 0.000 1.082 15 H CA 1.400 57.390 56.048 -0.097 0.000 1.342 15 H CB -0.632 29.012 29.762 -0.197 0.000 1.389 15 H HN 0.326 nan 8.280 nan 0.000 0.511 16 A N 1.365 124.220 122.820 0.059 0.000 1.940 16 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 16 A C 2.482 180.072 177.584 0.010 0.000 1.176 16 A CA 1.513 53.565 52.037 0.024 0.000 0.631 16 A CB -0.409 18.619 19.000 0.046 0.000 0.814 16 A HN 0.309 nan 8.150 nan 0.000 0.446 17 R N -0.767 119.742 120.500 0.014 0.000 2.115 17 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 17 R C 2.579 178.882 176.300 0.005 0.000 1.100 17 R CA 1.471 57.576 56.100 0.008 0.000 0.980 17 R CB -0.282 30.023 30.300 0.007 0.000 0.875 17 R HN 0.561 nan 8.270 nan 0.000 0.445 18 K N 0.892 121.297 120.400 0.007 0.000 2.097 18 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 18 K C 1.852 178.440 176.600 -0.019 0.000 1.050 18 K CA 1.257 57.542 56.287 -0.003 0.000 0.938 18 K CB -0.697 31.805 32.500 0.003 0.000 0.718 18 K HN 0.077 nan 8.250 nan 0.000 0.442 19 L N 0.231 121.437 121.223 -0.029 0.000 2.109 19 L HA 0.203 4.543 4.340 -0.000 0.000 0.207 19 L C 2.740 179.602 176.870 -0.015 0.000 1.086 19 L CA 1.897 56.714 54.840 -0.039 0.000 0.760 19 L CB -0.529 41.492 42.059 -0.063 0.000 0.910 19 L HN 0.366 nan 8.230 nan 0.000 0.437 20 A N -0.844 121.970 122.820 -0.010 0.000 1.933 20 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 20 A C 2.461 180.061 177.584 0.026 0.000 1.175 20 A CA 1.877 53.915 52.037 0.002 0.000 0.628 20 A CB -1.026 17.975 19.000 0.002 0.000 0.814 20 A HN 0.648 nan 8.150 nan 0.000 0.444 21 S N -0.150 115.562 115.700 0.019 0.000 2.423 21 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 21 S C 1.865 176.486 174.600 0.036 0.000 1.014 21 S CA 1.052 59.266 58.200 0.025 0.000 0.965 21 S CB -0.399 62.808 63.200 0.012 0.000 0.785 21 S HN 0.639 nan 8.310 nan 0.000 0.495 22 R N 0.651 121.173 120.500 0.036 0.000 2.193 22 R HA 0.285 4.625 4.340 -0.000 0.000 0.213 22 R C 1.614 177.978 176.300 0.107 0.000 1.055 22 R CA 0.674 56.806 56.100 0.053 0.000 0.995 22 R CB -0.405 29.918 30.300 0.038 0.000 0.893 22 R HN 0.427 nan 8.270 nan 0.000 0.459 23 L N 0.459 121.762 121.223 0.134 0.000 2.599 23 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 23 L C 0.513 177.579 176.870 0.327 0.000 1.141 23 L CA -0.111 54.893 54.840 0.273 0.000 0.877 23 L CB -0.104 42.055 42.059 0.166 0.000 1.009 23 L HN 0.098 nan 8.230 nan 0.000 0.447 24 M N 0.825 120.521 119.600 0.159 0.000 2.238 24 M HA 0.237 4.717 4.480 -0.000 0.000 0.347 24 M C -2.041 174.281 176.300 0.037 0.000 1.173 24 M CA -1.805 53.554 55.300 0.098 0.000 1.147 24 M CB -0.261 32.370 32.600 0.053 0.000 1.547 24 M HN -0.245 nan 8.290 nan 0.000 0.455 25 P HA 0.167 nan 4.420 nan 0.000 0.274 25 P C 0.453 177.758 177.300 0.009 0.000 1.231 25 P CA -0.216 62.874 63.100 -0.017 0.000 0.790 25 P CB 0.632 32.292 31.700 -0.067 0.000 0.951 26 S N 0.718 116.461 115.700 0.071 0.000 2.461 26 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 26 S C 1.271 175.912 174.600 0.068 0.000 1.005 26 S CA 0.965 59.273 58.200 0.180 0.000 0.942 26 S CB -0.578 62.703 63.200 0.135 0.000 0.776 26 S HN 0.354 nan 8.310 nan 0.000 0.514 27 E N 1.545 121.721 120.200 -0.039 0.000 2.265 27 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 27 E C 1.976 178.468 176.600 -0.180 0.000 0.996 27 E CA 1.128 57.480 56.400 -0.081 0.000 0.832 27 E CB -0.252 29.402 29.700 -0.076 0.000 0.756 27 E HN 0.863 nan 8.360 nan 0.000 0.491 28 Q N -0.818 118.763 119.800 -0.365 0.000 2.482 28 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 28 Q C -0.362 175.199 176.000 -0.732 0.000 0.961 28 Q CA 0.154 55.595 55.803 -0.603 0.000 0.945 28 Q CB -0.028 28.215 28.738 -0.826 0.000 1.012 28 Q HN 0.233 nan 8.270 nan 0.000 0.515 29 W N -0.295 120.937 121.300 -0.113 0.000 2.606 29 W HA 0.567 5.227 4.660 -0.000 0.000 0.332 29 W C 0.845 177.213 176.519 -0.251 0.000 1.052 29 W CA -0.556 56.685 57.345 -0.172 0.000 1.223 29 W CB 1.662 31.029 29.460 -0.156 0.000 1.383 29 W HN -0.152 nan 8.180 nan 0.000 0.524 30 K N 1.674 121.978 120.400 -0.160 0.000 2.284 30 K HA 0.589 4.909 4.320 -0.000 0.000 0.198 30 K C 0.704 176.885 176.600 -0.697 0.000 1.048 30 K CA 1.008 57.054 56.287 -0.401 0.000 0.987 30 K CB 0.064 32.331 32.500 -0.389 0.000 0.800 30 K HN 0.824 nan 8.250 nan 0.000 0.486 31 G N -1.142 107.081 108.800 -0.962 0.000 2.349 31 G HA2 0.472 4.432 3.960 -0.000 0.000 0.294 31 G HA3 0.472 4.432 3.960 -0.000 0.000 0.294 31 G C -1.838 172.795 174.900 -0.446 0.000 1.380 31 G CA -0.609 44.081 45.100 -0.683 0.000 0.811 31 G HN 0.175 nan 8.290 nan 0.000 0.519 32 I N 0.464 121.017 120.570 -0.029 0.000 2.433 32 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 32 I C -0.449 175.776 176.117 0.181 0.000 1.001 32 I CA -0.796 60.530 61.300 0.043 0.000 1.119 32 I CB 2.081 40.061 38.000 -0.034 0.000 1.289 32 I HN 0.230 nan 8.210 nan 0.000 0.438 33 I N 5.634 126.289 120.570 0.142 0.000 2.354 33 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 33 I C 0.243 176.357 176.117 -0.005 0.000 1.007 33 I CA -0.378 60.947 61.300 0.041 0.000 1.167 33 I CB 1.508 39.416 38.000 -0.155 0.000 1.320 33 I HN 0.588 nan 8.210 nan 0.000 0.458 34 A N 6.611 129.434 122.820 0.005 0.000 2.309 34 A HA 0.642 4.962 4.320 -0.000 0.000 0.298 34 A C -0.256 177.332 177.584 0.007 0.000 1.165 34 A CA -0.447 51.592 52.037 0.003 0.000 0.821 34 A CB 0.886 19.881 19.000 -0.009 0.000 1.102 34 A HN 0.462 nan 8.150 nan 0.000 0.500 35 V N 3.016 122.948 119.914 0.030 0.000 2.408 35 V HA 0.184 4.304 4.120 -0.000 0.000 0.267 35 V C 0.676 176.776 176.094 0.009 0.000 1.047 35 V CA -0.194 62.131 62.300 0.042 0.000 0.937 35 V CB 0.861 32.743 31.823 0.099 0.000 0.999 35 V HN 0.886 nan 8.190 nan 0.000 0.472 36 S N 5.108 120.808 115.700 -0.000 0.000 2.549 36 S HA 0.277 4.747 4.470 -0.000 0.000 0.279 36 S C 1.071 175.661 174.600 -0.016 0.000 1.321 36 S CA -0.417 57.767 58.200 -0.027 0.000 1.054 36 S CB 0.748 63.937 63.200 -0.019 0.000 0.899 36 S HN 0.709 nan 8.310 nan 0.000 0.497 37 R N 1.774 122.245 120.500 -0.047 0.000 2.335 37 R HA 0.138 4.478 4.340 -0.000 0.000 0.210 37 R C 2.280 178.433 176.300 -0.244 0.000 0.892 37 R CA 0.275 56.295 56.100 -0.133 0.000 1.048 37 R CB -0.092 30.120 30.300 -0.147 0.000 1.067 37 R HN 0.736 nan 8.270 nan 0.000 0.524 38 G N 0.476 109.197 108.800 -0.132 0.000 2.432 38 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 38 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 38 G C 1.288 176.129 174.900 -0.098 0.000 1.135 38 G CA 0.891 45.932 45.100 -0.099 0.000 0.767 38 G HN 0.411 nan 8.290 nan 0.000 0.550 39 G N 0.151 108.921 108.800 -0.049 0.000 2.813 39 G HA2 0.132 4.092 3.960 -0.000 0.000 0.209 39 G HA3 0.132 4.092 3.960 -0.000 0.000 0.209 39 G C 1.630 176.494 174.900 -0.059 0.000 1.150 39 G CA 0.001 45.090 45.100 -0.018 0.000 0.785 39 G HN 0.411 nan 8.290 nan 0.000 0.535 40 L N 0.160 121.303 121.223 -0.133 0.000 1.994 40 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 40 L C 2.913 179.729 176.870 -0.089 0.000 1.071 40 L CA 0.829 55.597 54.840 -0.120 0.000 0.745 40 L CB -0.467 41.495 42.059 -0.161 0.000 0.892 40 L HN 0.102 nan 8.230 nan 0.000 0.431 41 V N -0.298 119.535 119.914 -0.135 0.000 2.307 41 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 41 V C -0.216 175.939 176.094 0.102 0.000 1.045 41 V CA 1.818 64.140 62.300 0.036 0.000 1.024 41 V CB -1.538 30.402 31.823 0.195 0.000 0.651 41 V HN 0.308 nan 8.190 nan 0.000 0.449 42 P HA -0.098 nan 4.420 nan 0.000 0.216 42 P C 1.705 179.024 177.300 0.033 0.000 1.153 42 P CA 1.800 64.958 63.100 0.096 0.000 0.848 42 P CB -0.303 31.454 31.700 0.095 0.000 0.787 43 G N -0.192 108.612 108.800 0.007 0.000 2.448 43 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 43 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 43 G C 1.553 176.449 174.900 -0.007 0.000 1.127 43 G CA 0.819 45.911 45.100 -0.013 0.000 0.766 43 G HN 0.314 nan 8.290 nan 0.000 0.552 44 A N 0.229 123.053 122.820 0.006 0.000 1.970 44 A HA 0.288 4.608 4.320 -0.000 0.000 0.216 44 A C 2.339 179.932 177.584 0.016 0.000 1.170 44 A CA 0.647 52.689 52.037 0.009 0.000 0.645 44 A CB -0.202 18.805 19.000 0.012 0.000 0.816 44 A HN 0.339 nan 8.150 nan 0.000 0.447 45 L N -0.589 120.653 121.223 0.033 0.000 2.109 45 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 45 L C 2.423 179.300 176.870 0.012 0.000 1.086 45 L CA 0.723 55.583 54.840 0.034 0.000 0.760 45 L CB -0.411 41.686 42.059 0.064 0.000 0.910 45 L HN 0.360 nan 8.230 nan 0.000 0.437 46 L N -0.412 120.808 121.223 -0.004 0.000 2.093 46 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 46 L C 2.846 179.701 176.870 -0.024 0.000 1.085 46 L CA 1.021 55.845 54.840 -0.027 0.000 0.755 46 L CB -0.726 41.295 42.059 -0.065 0.000 0.904 46 L HN 0.226 nan 8.230 nan 0.000 0.435 47 A N -0.207 122.602 122.820 -0.020 0.000 2.019 47 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 47 A C 2.469 180.053 177.584 -0.000 0.000 1.164 47 A CA 1.368 53.398 52.037 -0.011 0.000 0.644 47 A CB -0.469 18.528 19.000 -0.005 0.000 0.805 47 A HN 0.256 nan 8.150 nan 0.000 0.449 48 R N -0.165 120.336 120.500 0.001 0.000 2.055 48 R HA -0.067 4.273 4.340 -0.000 0.000 0.226 48 R C 1.687 177.990 176.300 0.006 0.000 1.135 48 R CA 1.532 57.635 56.100 0.004 0.000 0.959 48 R CB -0.404 29.898 30.300 0.005 0.000 0.854 48 R HN 0.479 nan 8.270 nan 0.000 0.431 49 E N 0.971 121.175 120.200 0.007 0.000 2.072 49 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 49 E C 2.029 178.639 176.600 0.016 0.000 0.985 49 E CA 0.929 57.335 56.400 0.010 0.000 0.801 49 E CB -0.146 29.559 29.700 0.009 0.000 0.750 49 E HN 0.370 nan 8.360 nan 0.000 0.452 50 L N -0.237 120.996 121.223 0.017 0.000 2.591 50 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 50 L C 1.083 177.973 176.870 0.034 0.000 1.133 50 L CA 0.311 55.173 54.840 0.036 0.000 0.880 50 L CB -0.255 41.829 42.059 0.042 0.000 1.033 50 L HN 0.173 nan 8.230 nan 0.000 0.450 51 G N 1.690 110.502 108.800 0.021 0.000 2.273 51 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 51 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 51 G C 0.062 174.976 174.900 0.023 0.000 1.047 51 G CA 0.005 45.117 45.100 0.019 0.000 0.869 51 G HN 0.344 nan 8.290 nan 0.000 0.502 52 I N -0.383 120.199 120.570 0.021 0.000 2.321 52 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 52 I C 1.553 177.688 176.117 0.029 0.000 0.998 52 I CA -0.124 61.191 61.300 0.025 0.000 1.227 52 I CB 1.142 39.149 38.000 0.011 0.000 1.368 52 I HN 0.224 nan 8.210 nan 0.000 0.466 53 R N 3.597 124.123 120.500 0.044 0.000 2.223 53 R HA 0.005 4.345 4.340 -0.000 0.000 0.198 53 R C 0.859 177.191 176.300 0.054 0.000 0.984 53 R CA 0.532 56.655 56.100 0.038 0.000 1.018 53 R CB -0.748 29.571 30.300 0.032 0.000 0.945 53 R HN 0.740 nan 8.270 nan 0.000 0.479 54 H N 0.391 119.460 119.070 -0.002 0.000 3.067 54 H HA 0.483 5.039 4.556 -0.000 0.000 0.265 54 H C -1.252 174.093 175.328 0.028 0.000 1.234 54 H CA -0.002 56.058 56.048 0.020 0.000 1.452 54 H CB 0.551 30.320 29.762 0.012 0.000 1.527 54 H HN 0.098 nan 8.280 nan 0.000 0.486 55 V N 5.735 125.669 119.914 0.032 0.000 2.443 55 V HA 0.176 4.296 4.120 -0.000 0.000 0.293 55 V C -0.192 175.925 176.094 0.038 0.000 1.021 55 V CA -0.773 61.569 62.300 0.071 0.000 0.848 55 V CB 1.505 33.342 31.823 0.022 0.000 0.998 55 V HN 0.772 nan 8.190 nan 0.000 0.424 56 D N 2.461 122.935 120.400 0.123 0.000 2.592 56 D HA 0.836 5.476 4.640 -0.000 0.000 0.259 56 D C -0.044 176.283 176.300 0.045 0.000 1.144 56 D CA 0.090 54.135 54.000 0.076 0.000 1.080 56 D CB 2.592 43.473 40.800 0.135 0.000 1.225 56 D HN 0.697 nan 8.370 nan 0.000 0.619 57 T N -3.145 111.424 114.554 0.026 0.000 2.787 57 T HA 0.616 4.966 4.350 -0.000 0.000 0.297 57 T C -1.344 173.373 174.700 0.028 0.000 1.221 57 T CA -0.843 61.266 62.100 0.014 0.000 1.006 57 T CB 1.202 70.074 68.868 0.006 0.000 1.328 57 T HN 0.218 nan 8.240 nan 0.000 0.509 58 V N 0.501 120.436 119.914 0.034 0.000 2.577 58 V HA 0.729 4.849 4.120 -0.000 0.000 0.294 58 V C -0.802 175.321 176.094 0.049 0.000 1.052 58 V CA -0.341 62.000 62.300 0.068 0.000 0.891 58 V CB 0.822 32.729 31.823 0.139 0.000 1.017 58 V HN 1.517 nan 8.190 nan 0.000 0.436 59 A N 6.445 129.287 122.820 0.037 0.000 2.252 59 A HA 0.875 5.195 4.320 -0.000 0.000 0.309 59 A C -0.134 177.467 177.584 0.028 0.000 1.285 59 A CA 0.291 52.344 52.037 0.026 0.000 0.900 59 A CB 0.865 19.875 19.000 0.016 0.000 1.157 59 A HN 2.068 nan 8.150 nan 0.000 0.536 60 I N 1.190 121.778 120.570 0.030 0.000 2.411 60 I HA 0.815 4.985 4.170 -0.000 0.000 0.284 60 I C 0.539 176.671 176.117 0.026 0.000 1.012 60 I CA -0.151 61.165 61.300 0.027 0.000 1.119 60 I CB 0.480 38.497 38.000 0.029 0.000 1.261 60 I HN 1.125 nan 8.210 nan 0.000 0.448 61 S N 3.871 119.585 115.700 0.024 0.000 2.439 61 S HA 0.803 5.273 4.470 -0.000 0.000 0.282 61 S C 0.657 175.273 174.600 0.026 0.000 1.170 61 S CA 0.248 58.462 58.200 0.025 0.000 1.054 61 S CB -0.099 63.115 63.200 0.023 0.000 0.956 61 S HN 2.121 nan 8.310 nan 0.000 0.490 62 S N 0.514 116.229 115.700 0.025 0.000 2.646 62 S HA 0.850 5.320 4.470 -0.000 0.000 0.276 62 S C -0.149 174.453 174.600 0.003 0.000 1.222 62 S CA -0.183 58.030 58.200 0.021 0.000 1.014 62 S CB 0.262 63.477 63.200 0.025 0.000 0.991 62 S HN 2.018 nan 8.310 nan 0.000 0.533 63 Y N 0.637 120.928 120.300 -0.015 0.000 2.442 63 Y HA 0.594 5.144 4.550 -0.000 0.000 0.330 63 Y C -1.560 174.219 175.900 -0.202 0.000 1.100 63 Y CA -1.601 56.438 58.100 -0.101 0.000 1.034 63 Y CB 0.675 39.101 38.460 -0.057 0.000 1.285 63 Y HN 0.733 nan 8.280 nan 0.000 0.440 64 D N 1.376 121.600 120.400 -0.293 0.000 2.217 64 D HA 0.564 5.204 4.640 -0.000 0.000 0.243 64 D C -1.093 174.936 176.300 -0.451 0.000 1.054 64 D CA -0.060 53.786 54.000 -0.256 0.000 0.838 64 D CB 1.063 41.801 40.800 -0.103 0.000 1.162 64 D HN 0.690 nan 8.370 nan 0.000 0.472 65 H N 2.182 121.259 119.070 0.011 0.000 2.423 65 H HA 0.238 4.794 4.556 -0.000 0.000 0.237 65 H C -0.052 175.280 175.328 0.007 0.000 1.391 65 H CA -0.519 55.534 56.048 0.008 0.000 1.453 65 H CB 0.451 30.217 29.762 0.007 0.000 1.484 65 H HN 0.347 nan 8.280 nan 0.000 0.505 66 D N 1.231 121.672 120.400 0.068 0.000 4.516 66 D HA -0.289 4.351 4.640 -0.000 0.000 0.194 66 D C 1.158 177.481 176.300 0.038 0.000 0.740 66 D CA 2.078 56.105 54.000 0.046 0.000 1.703 66 D CB -0.787 40.044 40.800 0.051 0.000 1.032 66 D HN 0.630 nan 8.370 nan 0.000 0.438 67 N N 1.980 120.709 118.700 0.047 0.000 2.171 67 N HA 0.007 4.747 4.740 -0.000 0.000 0.212 67 N C -0.020 175.517 175.510 0.044 0.000 1.184 67 N CA 0.204 53.276 53.050 0.037 0.000 0.888 67 N CB 0.928 39.431 38.487 0.027 0.000 1.038 67 N HN 0.500 nan 8.380 nan 0.000 0.517 68 Q N 0.488 120.330 119.800 0.070 0.000 2.356 68 Q HA 0.412 4.752 4.340 -0.000 0.000 0.270 68 Q C -1.150 174.919 176.000 0.116 0.000 1.058 68 Q CA -0.698 55.153 55.803 0.079 0.000 0.802 68 Q CB 2.376 31.156 28.738 0.071 0.000 1.303 68 Q HN 0.071 nan 8.270 nan 0.000 0.444 69 R N 1.193 121.745 120.500 0.086 0.000 2.368 69 R HA 0.419 4.759 4.340 -0.000 0.000 0.302 69 R C -0.786 175.580 176.300 0.110 0.000 1.002 69 R CA -0.013 56.136 56.100 0.082 0.000 0.929 69 R CB 1.386 31.713 30.300 0.045 0.000 1.073 69 R HN 0.711 nan 8.270 nan 0.000 0.464 70 E N 4.636 124.919 120.200 0.138 0.000 2.113 70 E HA 0.343 4.693 4.350 -0.000 0.000 0.273 70 E C -0.642 176.004 176.600 0.077 0.000 0.924 70 E CA -0.525 55.956 56.400 0.135 0.000 0.764 70 E CB 0.975 30.830 29.700 0.259 0.000 1.104 70 E HN 0.429 nan 8.360 nan 0.000 0.406 71 L N 1.090 122.343 121.223 0.050 0.000 2.322 71 L HA 0.876 5.216 4.340 -0.000 0.000 0.279 71 L C 0.510 177.396 176.870 0.026 0.000 1.036 71 L CA -0.987 53.873 54.840 0.032 0.000 0.807 71 L CB 1.672 43.742 42.059 0.020 0.000 1.226 71 L HN 0.706 nan 8.230 nan 0.000 0.433 72 K N 2.330 122.744 120.400 0.023 0.000 2.615 72 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 72 K C -1.059 175.549 176.600 0.014 0.000 0.977 72 K CA -0.544 55.754 56.287 0.018 0.000 0.833 72 K CB 1.411 33.925 32.500 0.023 0.000 1.208 72 K HN 0.324 nan 8.250 nan 0.000 0.443 73 V N 5.236 125.154 119.914 0.007 0.000 2.397 73 V HA 0.130 4.250 4.120 -0.000 0.000 0.262 73 V C 1.554 177.654 176.094 0.009 0.000 1.047 73 V CA -0.152 62.153 62.300 0.008 0.000 1.003 73 V CB -0.006 31.814 31.823 -0.003 0.000 1.037 73 V HN 0.849 nan 8.190 nan 0.000 0.480 74 L N 2.953 124.184 121.223 0.014 0.000 2.179 74 L HA 0.175 4.515 4.340 -0.000 0.000 0.208 74 L C 1.132 178.010 176.870 0.012 0.000 1.096 74 L CA 1.103 55.950 54.840 0.013 0.000 0.779 74 L CB -0.099 41.969 42.059 0.014 0.000 0.922 74 L HN 0.561 nan 8.230 nan 0.000 0.443 75 K N 0.606 121.016 120.400 0.017 0.000 2.572 75 K HA 0.372 4.692 4.320 -0.000 0.000 0.263 75 K C -1.706 174.914 176.600 0.033 0.000 0.932 75 K CA -0.536 55.763 56.287 0.020 0.000 0.838 75 K CB 2.482 34.992 32.500 0.018 0.000 1.366 75 K HN 0.132 nan 8.250 nan 0.000 0.425 76 R N 1.219 121.742 120.500 0.037 0.000 2.651 76 R HA 0.754 5.094 4.340 -0.000 0.000 0.278 76 R C -0.781 175.567 176.300 0.081 0.000 1.010 76 R CA -0.919 55.223 56.100 0.070 0.000 0.896 76 R CB 1.575 31.899 30.300 0.040 0.000 1.211 76 R HN 0.508 nan 8.270 nan 0.000 0.456 77 A N 2.030 124.937 122.820 0.145 0.000 2.327 77 A HA 0.282 4.602 4.320 -0.000 0.000 0.255 77 A C -0.303 177.345 177.584 0.108 0.000 1.099 77 A CA -0.437 51.665 52.037 0.108 0.000 0.801 77 A CB 0.227 19.262 19.000 0.059 0.000 1.062 77 A HN 0.834 nan 8.150 nan 0.000 0.496 78 E N -0.695 119.527 120.200 0.037 0.000 2.250 78 E HA 0.535 4.885 4.350 -0.000 0.000 0.265 78 E C 0.439 177.023 176.600 -0.026 0.000 1.033 78 E CA 0.159 56.562 56.400 0.005 0.000 0.888 78 E CB 1.042 30.744 29.700 0.002 0.000 1.151 78 E HN 1.411 nan 8.360 nan 0.000 0.412 79 G N 1.487 110.269 108.800 -0.029 0.000 2.757 79 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.638 79 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.638 79 G C -0.217 174.684 174.900 0.002 0.000 1.344 79 G CA -0.068 45.014 45.100 -0.030 0.000 0.855 79 G HN 0.737 nan 8.290 nan 0.000 0.537 80 D N -0.691 119.726 120.400 0.028 0.000 2.340 80 D HA 0.414 5.054 4.640 -0.000 0.000 0.217 80 D C 1.758 178.168 176.300 0.184 0.000 1.081 80 D CA 1.020 55.053 54.000 0.055 0.000 0.842 80 D CB -0.135 40.687 40.800 0.037 0.000 0.934 80 D HN 2.249 nan 8.370 nan 0.000 0.511 81 G N 0.396 109.311 108.800 0.192 0.000 2.136 81 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 81 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 81 G C -0.057 175.002 174.900 0.264 0.000 0.989 81 G CA 0.033 45.239 45.100 0.177 0.000 0.682 81 G HN 0.501 nan 8.290 nan 0.000 0.522 82 E N 0.641 120.979 120.200 0.230 0.000 2.351 82 E HA 0.391 4.741 4.350 -0.000 0.000 0.266 82 E C 1.443 178.270 176.600 0.378 0.000 1.031 82 E CA 0.962 57.513 56.400 0.252 0.000 0.911 82 E CB -0.078 29.719 29.700 0.162 0.000 0.986 82 E HN 1.535 nan 8.360 nan 0.000 0.446 83 G N 4.169 113.175 108.800 0.343 0.000 2.153 83 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 83 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 83 G C -0.291 174.860 174.900 0.418 0.000 0.994 83 G CA 0.270 45.559 45.100 0.315 0.000 0.698 83 G HN 0.443 nan 8.290 nan 0.000 0.521 84 F N -0.534 119.596 119.950 0.300 0.000 2.538 84 F HA 0.724 5.251 4.527 -0.000 0.000 0.325 84 F C 0.626 176.462 175.800 0.059 0.000 1.066 84 F CA -1.299 56.800 58.000 0.165 0.000 0.946 84 F CB 1.556 40.583 39.000 0.045 0.000 1.199 84 F HN -0.050 nan 8.300 nan 0.000 0.473 85 I N 3.568 124.133 120.570 -0.009 0.000 2.330 85 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 85 I C -0.984 175.116 176.117 -0.029 0.000 1.025 85 I CA -0.720 60.466 61.300 -0.189 0.000 1.197 85 I CB 1.075 38.753 38.000 -0.537 0.000 1.358 85 I HN 0.108 nan 8.210 nan 0.000 0.467 86 V N 7.679 127.629 119.914 0.061 0.000 2.461 86 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 86 V C 0.046 176.251 176.094 0.184 0.000 1.047 86 V CA -0.310 62.051 62.300 0.102 0.000 0.955 86 V CB 1.766 33.639 31.823 0.083 0.000 0.988 86 V HN 0.550 nan 8.190 nan 0.000 0.471 87 I N 3.630 124.257 120.570 0.095 0.000 2.647 87 I HA 0.669 4.839 4.170 -0.000 0.000 0.295 87 I C -1.412 174.740 176.117 0.059 0.000 1.078 87 I CA -0.310 60.990 61.300 0.000 0.000 1.048 87 I CB 2.360 40.320 38.000 -0.066 0.000 1.239 87 I HN 0.621 nan 8.210 nan 0.000 0.421 88 D N 3.539 123.935 120.400 -0.008 0.000 2.552 88 D HA 0.225 4.865 4.640 -0.000 0.000 0.239 88 D C 0.114 176.437 176.300 0.038 0.000 1.139 88 D CA -0.286 53.750 54.000 0.060 0.000 0.914 88 D CB 1.982 42.878 40.800 0.160 0.000 1.461 88 D HN 0.627 nan 8.370 nan 0.000 0.462 89 D N 0.929 121.403 120.400 0.123 0.000 2.117 89 D HA -0.016 4.623 4.640 -0.000 0.000 0.198 89 D C 0.843 177.267 176.300 0.207 0.000 0.982 89 D CA 1.096 55.230 54.000 0.223 0.000 0.828 89 D CB -0.094 40.952 40.800 0.410 0.000 0.967 89 D HN 0.359 nan 8.370 nan 0.000 0.464 90 L N -3.830 117.473 121.223 0.133 0.000 2.765 90 L HA 0.680 5.020 4.340 -0.000 0.000 0.263 90 L C -1.374 175.514 176.870 0.030 0.000 1.068 90 L CA -1.366 53.529 54.840 0.093 0.000 0.903 90 L CB 2.366 44.476 42.059 0.085 0.000 1.512 90 L HN -0.279 nan 8.230 nan 0.000 0.404 91 V N 1.086 120.994 119.914 -0.010 0.000 2.409 91 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 91 V C -0.302 175.770 176.094 -0.036 0.000 1.017 91 V CA -0.086 62.209 62.300 -0.008 0.000 0.841 91 V CB 1.060 32.867 31.823 -0.027 0.000 1.003 91 V HN 0.975 nan 8.190 nan 0.000 0.426 92 D N 3.424 123.813 120.400 -0.018 0.000 2.232 92 D HA -0.060 4.580 4.640 -0.000 0.000 0.220 92 D C 1.856 178.147 176.300 -0.014 0.000 0.982 92 D CA 2.004 55.988 54.000 -0.027 0.000 0.892 92 D CB 0.590 41.382 40.800 -0.014 0.000 1.040 92 D HN 0.625 nan 8.370 nan 0.000 0.463 93 T N -4.128 110.429 114.554 0.005 0.000 3.003 93 T HA 0.405 4.755 4.350 -0.000 0.000 0.261 93 T C 1.536 176.243 174.700 0.013 0.000 1.003 93 T CA 0.771 62.876 62.100 0.007 0.000 0.917 93 T CB 0.932 69.809 68.868 0.016 0.000 1.084 93 T HN 0.250 nan 8.240 nan 0.000 0.522 94 G N 0.665 109.481 108.800 0.026 0.000 2.205 94 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 94 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 94 G C 1.254 176.178 174.900 0.039 0.000 0.980 94 G CA 0.133 45.259 45.100 0.043 0.000 0.632 94 G HN 0.966 nan 8.290 nan 0.000 0.533 95 G N -0.117 108.701 108.800 0.030 0.000 2.440 95 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 95 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 95 G C 1.657 176.570 174.900 0.020 0.000 1.154 95 G CA 2.385 47.499 45.100 0.022 0.000 0.767 95 G HN 0.686 nan 8.290 nan 0.000 0.552 96 T N 1.387 115.962 114.554 0.036 0.000 2.821 96 T HA 0.110 4.460 4.350 -0.000 0.000 0.267 96 T C 2.774 177.481 174.700 0.013 0.000 1.046 96 T CA 1.313 63.435 62.100 0.036 0.000 1.139 96 T CB -0.238 68.668 68.868 0.065 0.000 0.871 96 T HN 0.373 nan 8.240 nan 0.000 0.454 97 A N 0.938 123.784 122.820 0.044 0.000 1.929 97 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 97 A C 2.521 180.032 177.584 -0.123 0.000 1.176 97 A CA 0.929 52.953 52.037 -0.021 0.000 0.628 97 A CB -0.815 18.340 19.000 0.258 0.000 0.816 97 A HN 0.354 nan 8.150 nan 0.000 0.444 98 V N -0.090 119.799 119.914 -0.042 0.000 2.407 98 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 98 V C 2.999 179.052 176.094 -0.068 0.000 1.055 98 V CA 1.852 64.126 62.300 -0.044 0.000 1.049 98 V CB -1.146 30.668 31.823 -0.015 0.000 0.662 98 V HN 0.597 nan 8.190 nan 0.000 0.455 99 A N -0.090 122.692 122.820 -0.064 0.000 1.930 99 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 99 A C 2.154 179.681 177.584 -0.095 0.000 1.175 99 A CA 1.622 53.620 52.037 -0.065 0.000 0.627 99 A CB -0.455 18.522 19.000 -0.039 0.000 0.815 99 A HN 0.515 nan 8.150 nan 0.000 0.443 100 I N -0.520 119.969 120.570 -0.134 0.000 2.439 100 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 100 I C 3.145 179.175 176.117 -0.144 0.000 1.139 100 I CA 1.077 62.295 61.300 -0.136 0.000 1.438 100 I CB -0.370 37.447 38.000 -0.304 0.000 1.085 100 I HN 0.417 nan 8.210 nan 0.000 0.427 101 R N 1.103 121.477 120.500 -0.210 0.000 2.148 101 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 101 R C 2.098 178.354 176.300 -0.073 0.000 1.103 101 R CA 1.644 57.666 56.100 -0.130 0.000 0.983 101 R CB -1.877 28.362 30.300 -0.102 0.000 0.874 101 R HN 0.591 nan 8.270 nan 0.000 0.451 102 E N 0.148 120.293 120.200 -0.092 0.000 2.170 102 E HA 0.141 4.491 4.350 -0.000 0.000 0.191 102 E C 2.084 178.594 176.600 -0.149 0.000 0.981 102 E CA 1.136 57.481 56.400 -0.092 0.000 0.830 102 E CB -0.314 29.338 29.700 -0.081 0.000 0.775 102 E HN 0.704 nan 8.360 nan 0.000 0.470 103 M N -0.994 118.469 119.600 -0.229 0.000 2.193 103 M HA 0.111 4.591 4.480 -0.000 0.000 0.265 103 M C 0.092 175.999 176.300 -0.656 0.000 1.071 103 M CA 0.954 55.962 55.300 -0.487 0.000 1.140 103 M CB 0.326 32.525 32.600 -0.670 0.000 1.369 103 M HN 0.381 nan 8.290 nan 0.000 0.423 104 Y N -1.223 119.029 120.300 -0.081 0.000 2.837 104 Y HA 0.305 4.854 4.550 -0.000 0.000 0.356 104 Y C -2.000 173.882 175.900 -0.029 0.000 1.035 104 Y CA -2.270 55.797 58.100 -0.055 0.000 1.165 104 Y CB -0.204 38.222 38.460 -0.057 0.000 1.147 104 Y HN 0.033 nan 8.280 nan 0.000 0.628 105 P HA -0.112 nan 4.420 nan 0.000 0.217 105 P C 0.579 177.942 177.300 0.105 0.000 1.151 105 P CA 1.524 64.660 63.100 0.060 0.000 0.828 105 P CB 0.333 32.048 31.700 0.025 0.000 0.788 106 K N -0.824 119.653 120.400 0.128 0.000 2.469 106 K HA 0.357 4.677 4.320 -0.000 0.000 0.201 106 K C 0.354 177.085 176.600 0.219 0.000 1.028 106 K CA -0.318 56.061 56.287 0.154 0.000 1.170 106 K CB 0.249 32.827 32.500 0.130 0.000 0.874 106 K HN 0.057 nan 8.250 nan 0.000 0.507 107 A N 0.976 123.937 122.820 0.235 0.000 2.306 107 A HA 0.219 4.539 4.320 -0.000 0.000 0.314 107 A C -1.035 176.735 177.584 0.310 0.000 1.164 107 A CA -0.518 51.684 52.037 0.276 0.000 0.822 107 A CB 0.250 19.379 19.000 0.214 0.000 1.130 107 A HN 0.326 nan 8.150 nan 0.000 0.496 108 H N 1.723 120.934 119.070 0.236 0.000 3.004 108 H HA 0.374 4.930 4.556 -0.000 0.000 0.267 108 H C -1.194 174.242 175.328 0.181 0.000 1.165 108 H CA -0.259 55.913 56.048 0.207 0.000 1.450 108 H CB -0.198 29.692 29.762 0.213 0.000 1.488 108 H HN 0.427 nan 8.280 nan 0.000 0.478 109 F N 6.997 126.840 119.950 -0.178 0.000 2.411 109 F HA 0.384 4.911 4.527 -0.000 0.000 0.355 109 F C -0.676 174.984 175.800 -0.233 0.000 1.117 109 F CA -0.724 57.184 58.000 -0.154 0.000 1.139 109 F CB 0.108 39.072 39.000 -0.060 0.000 1.120 109 F HN 0.340 nan 8.300 nan 0.000 0.493 110 V N 2.293 121.843 119.914 -0.608 0.000 3.078 110 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 110 V C -0.690 175.056 176.094 -0.580 0.000 1.138 110 V CA -0.380 61.600 62.300 -0.533 0.000 1.007 110 V CB 1.537 33.180 31.823 -0.299 0.000 1.045 110 V HN 0.907 nan 8.190 nan 0.000 0.432 111 T N -0.530 113.806 114.554 -0.363 0.000 2.843 111 T HA 0.627 4.977 4.350 -0.000 0.000 0.302 111 T C 0.368 174.987 174.700 -0.134 0.000 1.232 111 T CA -0.648 61.309 62.100 -0.239 0.000 1.009 111 T CB 1.749 70.479 68.868 -0.230 0.000 1.254 111 T HN 0.522 nan 8.240 nan 0.000 0.504 112 I N -0.562 119.932 120.570 -0.128 0.000 2.235 112 I HA 0.247 4.417 4.170 -0.000 0.000 0.241 112 I C 0.594 176.451 176.117 -0.434 0.000 1.085 112 I CA 0.763 61.877 61.300 -0.309 0.000 1.378 112 I CB -0.886 36.877 38.000 -0.396 0.000 1.076 112 I HN 0.536 nan 8.210 nan 0.000 0.415 113 F N 0.275 120.217 119.950 -0.013 0.000 2.497 113 F HA 0.678 5.205 4.527 -0.000 0.000 0.331 113 F C 0.209 175.949 175.800 -0.100 0.000 1.060 113 F CA -0.873 57.102 58.000 -0.042 0.000 0.989 113 F CB 1.295 40.244 39.000 -0.085 0.000 1.245 113 F HN -0.068 nan 8.300 nan 0.000 0.486 114 A N 1.803 124.636 122.820 0.022 0.000 2.513 114 A HA 0.604 4.924 4.320 -0.000 0.000 0.296 114 A C -1.163 176.287 177.584 -0.223 0.000 1.052 114 A CA -1.005 50.883 52.037 -0.247 0.000 0.714 114 A CB 1.240 19.774 19.000 -0.776 0.000 1.279 114 A HN 0.722 nan 8.150 nan 0.000 0.397 115 K N 2.538 122.833 120.400 -0.176 0.000 2.095 115 K HA 0.438 4.758 4.320 -0.000 0.000 0.252 115 K C -1.906 174.610 176.600 -0.140 0.000 0.977 115 K CA -2.002 54.203 56.287 -0.137 0.000 0.900 115 K CB 1.286 33.726 32.500 -0.099 0.000 1.060 115 K HN 0.268 nan 8.250 nan 0.000 0.449 116 P HA -0.286 nan 4.420 nan 0.000 0.216 116 P C 0.892 178.151 177.300 -0.069 0.000 1.157 116 P CA 1.702 64.753 63.100 -0.081 0.000 0.880 116 P CB 0.110 31.779 31.700 -0.051 0.000 0.791 117 A N -0.987 121.802 122.820 -0.053 0.000 2.024 117 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 117 A C 2.150 179.712 177.584 -0.037 0.000 1.164 117 A CA 2.010 54.026 52.037 -0.035 0.000 0.643 117 A CB -1.439 17.548 19.000 -0.022 0.000 0.806 117 A HN 0.359 nan 8.150 nan 0.000 0.451 118 G N -2.109 106.655 108.800 -0.060 0.000 3.274 118 G HA2 0.192 4.152 3.960 -0.000 0.000 0.250 118 G HA3 0.192 4.152 3.960 -0.000 0.000 0.250 118 G C 1.172 176.014 174.900 -0.097 0.000 1.024 118 G CA 0.439 45.509 45.100 -0.051 0.000 0.840 118 G HN 0.432 nan 8.290 nan 0.000 0.522 119 R N 0.924 121.330 120.500 -0.157 0.000 2.105 119 R HA -0.061 4.279 4.340 -0.000 0.000 0.239 119 R C -0.459 175.771 176.300 -0.117 0.000 1.135 119 R CA 1.598 57.550 56.100 -0.246 0.000 0.967 119 R CB -0.425 29.726 30.300 -0.248 0.000 0.861 119 R HN 0.260 nan 8.270 nan 0.000 0.442 120 P HA -0.009 nan 4.420 nan 0.000 0.229 120 P C 1.092 178.407 177.300 0.026 0.000 1.160 120 P CA 1.090 64.190 63.100 0.000 0.000 0.777 120 P CB 0.056 31.759 31.700 0.005 0.000 0.814 121 L N -1.170 120.071 121.223 0.030 0.000 2.492 121 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 121 L C 1.201 178.170 176.870 0.166 0.000 1.132 121 L CA 0.871 55.764 54.840 0.088 0.000 0.850 121 L CB -1.525 40.591 42.059 0.094 0.000 0.966 121 L HN -0.042 nan 8.230 nan 0.000 0.454 122 V N -4.405 115.558 119.914 0.083 0.000 2.483 122 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 122 V C 0.604 176.715 176.094 0.029 0.000 1.035 122 V CA -0.528 61.797 62.300 0.042 0.000 0.896 122 V CB 1.104 32.839 31.823 -0.147 0.000 0.986 122 V HN 0.379 nan 8.190 nan 0.000 0.447 123 D N 1.692 122.081 120.400 -0.018 0.000 2.219 123 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 123 D C 0.294 176.572 176.300 -0.037 0.000 0.970 123 D CA 1.725 55.697 54.000 -0.047 0.000 0.851 123 D CB 0.201 40.867 40.800 -0.224 0.000 0.943 123 D HN 0.858 nan 8.370 nan 0.000 0.488 124 D N -1.937 118.416 120.400 -0.078 0.000 2.706 124 D HA 0.217 4.857 4.640 -0.000 0.000 0.227 124 D C -1.463 174.855 176.300 0.030 0.000 1.233 124 D CA -0.718 53.280 54.000 -0.002 0.000 0.768 124 D CB 1.010 41.801 40.800 -0.013 0.000 1.490 124 D HN -0.055 nan 8.370 nan 0.000 0.458 125 Y N -0.051 120.166 120.300 -0.138 0.000 2.744 125 Y HA 0.684 5.234 4.550 -0.000 0.000 0.330 125 Y C -0.718 175.088 175.900 -0.157 0.000 1.263 125 Y CA -0.769 57.229 58.100 -0.170 0.000 1.065 125 Y CB 0.183 38.544 38.460 -0.164 0.000 1.306 125 Y HN 0.068 nan 8.280 nan 0.000 0.459 126 V N -0.383 119.375 119.914 -0.260 0.000 2.840 126 V HA 0.244 4.364 4.120 -0.000 0.000 0.234 126 V C -0.126 175.762 176.094 -0.343 0.000 1.159 126 V CA 0.425 62.503 62.300 -0.370 0.000 1.194 126 V CB 0.650 32.281 31.823 -0.320 0.000 0.971 126 V HN 0.552 nan 8.190 nan 0.000 0.494 127 V N 1.462 121.232 119.914 -0.240 0.000 2.483 127 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 127 V C -1.160 175.033 176.094 0.165 0.000 1.035 127 V CA -0.643 61.586 62.300 -0.119 0.000 0.896 127 V CB 1.507 33.176 31.823 -0.257 0.000 0.986 127 V HN 0.427 nan 8.190 nan 0.000 0.447 128 D N 2.724 123.204 120.400 0.133 0.000 2.249 128 D HA 0.632 5.272 4.640 -0.000 0.000 0.246 128 D C -0.054 176.223 176.300 -0.038 0.000 1.114 128 D CA 0.367 54.434 54.000 0.113 0.000 0.854 128 D CB 1.356 42.218 40.800 0.104 0.000 1.132 128 D HN 0.699 nan 8.370 nan 0.000 0.461 129 I N 1.532 122.050 120.570 -0.087 0.000 2.509 129 I HA 0.604 4.774 4.170 -0.000 0.000 0.293 129 I C -2.461 173.568 176.117 -0.146 0.000 1.020 129 I CA -2.552 58.629 61.300 -0.198 0.000 1.088 129 I CB 1.601 39.436 38.000 -0.275 0.000 1.267 129 I HN 0.229 nan 8.210 nan 0.000 0.430 130 P HA 0.281 nan 4.420 nan 0.000 0.269 130 P C 0.300 177.556 177.300 -0.073 0.000 1.215 130 P CA 0.104 63.153 63.100 -0.085 0.000 0.780 130 P CB 0.883 32.542 31.700 -0.067 0.000 0.898 131 Q N 2.065 121.836 119.800 -0.048 0.000 2.170 131 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 131 Q C 0.718 176.713 176.000 -0.007 0.000 0.976 131 Q CA 2.133 57.917 55.803 -0.032 0.000 0.858 131 Q CB -0.733 27.992 28.738 -0.021 0.000 0.907 131 Q HN 0.546 nan 8.270 nan 0.000 0.433 132 D N -2.059 118.340 120.400 -0.002 0.000 2.319 132 D HA 0.022 4.662 4.640 -0.000 0.000 0.230 132 D C -0.539 175.785 176.300 0.040 0.000 1.094 132 D CA 0.034 54.047 54.000 0.022 0.000 0.856 132 D CB 0.122 40.930 40.800 0.014 0.000 0.915 132 D HN -0.109 nan 8.370 nan 0.000 0.517 133 T N 0.563 115.128 114.554 0.018 0.000 2.771 133 T HA 0.116 4.466 4.350 -0.000 0.000 0.281 133 T C -1.019 173.720 174.700 0.065 0.000 0.982 133 T CA -0.822 61.297 62.100 0.032 0.000 0.978 133 T CB 1.004 69.840 68.868 -0.054 0.000 0.930 133 T HN 0.229 nan 8.240 nan 0.000 0.447 134 W N 6.023 127.297 121.300 -0.044 0.000 2.358 134 W HA 0.413 5.073 4.660 -0.000 0.000 0.307 134 W C -1.177 175.310 176.519 -0.054 0.000 1.203 134 W CA -0.978 56.335 57.345 -0.054 0.000 1.279 134 W CB 0.209 29.640 29.460 -0.048 0.000 1.264 134 W HN 0.577 nan 8.180 nan 0.000 0.474 135 I N 5.586 125.747 120.570 -0.682 0.000 2.308 135 I HA -0.044 4.126 4.170 -0.000 0.000 0.293 135 I C 0.238 175.916 176.117 -0.732 0.000 1.078 135 I CA 0.044 61.005 61.300 -0.566 0.000 1.292 135 I CB 0.558 38.157 38.000 -0.667 0.000 1.423 135 I HN 0.331 nan 8.210 nan 0.000 0.493 136 E N 6.689 126.646 120.200 -0.404 0.000 2.180 136 E HA 0.113 4.463 4.350 -0.000 0.000 0.283 136 E C -0.466 175.854 176.600 -0.466 0.000 1.061 136 E CA -0.310 55.916 56.400 -0.289 0.000 0.861 136 E CB 0.559 30.212 29.700 -0.079 0.000 1.056 136 E HN 0.338 nan 8.360 nan 0.000 0.407 137 Q N 4.579 124.016 119.800 -0.604 0.000 2.312 137 Q HA 0.166 4.505 4.340 -0.000 0.000 0.236 137 Q C -1.733 173.654 176.000 -1.021 0.000 0.965 137 Q CA -1.800 53.412 55.803 -0.985 0.000 0.894 137 Q CB 0.452 28.293 28.738 -1.495 0.000 1.225 137 Q HN 0.414 nan 8.270 nan 0.000 0.478 138 P HA -0.154 nan 4.420 nan 0.000 0.215 138 P C 0.985 177.736 177.300 -0.916 0.000 1.157 138 P CA 1.502 63.831 63.100 -1.285 0.000 0.863 138 P CB -0.197 30.209 31.700 -2.157 0.000 0.787 139 W N -0.058 120.913 121.300 -0.548 0.000 2.421 139 W HA -0.032 4.628 4.660 -0.000 0.000 0.270 139 W C 0.666 177.178 176.519 -0.010 0.000 1.233 139 W CA 0.854 58.147 57.345 -0.086 0.000 1.226 139 W CB -1.848 27.638 29.460 0.043 0.000 1.121 139 W HN -0.106 nan 8.180 nan 0.000 0.579 140 D N 0.302 120.635 120.400 -0.112 0.000 2.339 140 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 140 D C 0.845 177.131 176.300 -0.022 0.000 1.050 140 D CA 0.635 54.640 54.000 0.008 0.000 0.856 140 D CB -0.076 40.710 40.800 -0.024 0.000 0.922 140 D HN 0.249 nan 8.370 nan 0.000 0.518 141 M N -0.753 118.800 119.600 -0.079 0.000 2.852 141 M HA 0.623 5.103 4.480 -0.000 0.000 0.301 141 M C 0.288 176.613 176.300 0.041 0.000 1.229 141 M CA -0.789 54.483 55.300 -0.047 0.000 0.832 141 M CB 2.708 35.230 32.600 -0.130 0.000 1.726 141 M HN -0.138 nan 8.290 nan 0.000 0.497 142 G N -0.336 108.492 108.800 0.047 0.000 2.623 142 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 142 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 142 G C -2.054 172.887 174.900 0.068 0.000 1.437 142 G CA -0.594 44.562 45.100 0.094 0.000 0.798 142 G HN 0.476 nan 8.290 nan 0.000 0.488 143 V N 1.362 121.326 119.914 0.082 0.000 2.334 143 V HA 0.559 4.679 4.120 -0.000 0.000 0.267 143 V C 0.563 176.695 176.094 0.064 0.000 1.040 143 V CA -0.291 62.047 62.300 0.062 0.000 0.866 143 V CB 0.175 32.039 31.823 0.067 0.000 1.019 143 V HN 1.047 nan 8.190 nan 0.000 0.468 144 V N 2.214 122.162 119.914 0.057 0.000 3.158 144 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 144 V C -0.473 175.681 176.094 0.100 0.000 1.181 144 V CA -1.277 61.075 62.300 0.088 0.000 1.054 144 V CB 1.970 33.844 31.823 0.085 0.000 1.085 144 V HN 0.480 nan 8.190 nan 0.000 0.446 145 F N 1.647 121.604 119.950 0.010 0.000 2.578 145 F HA 0.559 5.086 4.527 -0.000 0.000 0.376 145 F C -0.115 175.687 175.800 0.004 0.000 1.085 145 F CA 0.227 58.231 58.000 0.007 0.000 1.260 145 F CB 0.612 39.616 39.000 0.006 0.000 1.095 145 F HN 0.393 nan 8.300 nan 0.000 0.573 146 V N 8.074 127.467 119.914 -0.869 0.000 2.407 146 V HA 0.312 4.432 4.120 -0.000 0.000 0.291 146 V C -2.049 173.467 176.094 -0.963 0.000 1.018 146 V CA -1.773 60.135 62.300 -0.653 0.000 0.842 146 V CB 1.362 32.989 31.823 -0.327 0.000 0.996 146 V HN 0.681 nan 8.190 nan 0.000 0.426 147 P HA 0.249 nan 4.420 nan 0.000 0.267 147 P C -2.394 174.779 177.300 -0.212 0.000 1.200 147 P CA -0.584 62.313 63.100 -0.339 0.000 0.772 147 P CB -0.090 31.577 31.700 -0.055 0.000 0.855 148 P HA 0.139 nan 4.420 nan 0.000 0.271 148 P C 0.799 178.072 177.300 -0.045 0.000 1.244 148 P CA -0.045 63.017 63.100 -0.062 0.000 0.793 148 P CB 0.398 32.093 31.700 -0.007 0.000 0.984 149 I N -1.315 119.233 120.570 -0.036 0.000 2.761 149 I HA -0.052 4.118 4.170 -0.000 0.000 0.261 149 I C 1.508 177.617 176.117 -0.013 0.000 1.198 149 I CA 0.966 62.249 61.300 -0.027 0.000 1.482 149 I CB -0.513 37.471 38.000 -0.026 0.000 1.100 149 I HN 0.415 nan 8.210 nan 0.000 0.445 150 S N 0.000 115.696 115.700 -0.007 0.000 2.498 150 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 150 S CA 0.000 58.200 58.200 0.001 0.000 1.107 150 S CB 0.000 63.200 63.200 0.001 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517