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 1nww_1_B DATA FIRST_RESID 4 DATA SEQUENCE KIEQPRWASK DSAAGAASTP DEKIVLEFMD ALTSNDAAKL IEYFAEDTMY DATA SEQUENCE QNMPLPPAYG RDAVEQTLAG LFTVMSIDAV ETFHIGSSNG LVYTERVDVL DATA SEQUENCE RALPTGKSYN LSILGVFQLT EGKITGWRDY FDLREFEEAV DLPLRG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.582 176.600 -0.030 0.000 0.988 4 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 4 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 5 I N 3.498 124.054 120.570 -0.023 0.000 2.312 5 I HA 0.253 4.404 4.170 -0.031 0.000 0.290 5 I C -0.382 175.740 176.117 0.010 0.000 1.008 5 I CA -0.497 60.801 61.300 -0.003 0.000 1.226 5 I CB 1.597 39.601 38.000 0.006 0.000 1.371 5 I HN 0.229 nan 8.210 nan 0.000 0.468 6 E N 4.491 124.682 120.200 -0.014 0.000 2.250 6 E HA 0.247 4.578 4.350 -0.031 0.000 0.269 6 E C -0.601 175.927 176.600 -0.119 0.000 1.018 6 E CA -0.581 55.786 56.400 -0.055 0.000 0.873 6 E CB 0.876 30.529 29.700 -0.078 0.000 1.134 6 E HN 0.297 nan 8.360 nan 0.000 0.403 7 Q N 3.058 122.755 119.800 -0.172 0.000 2.293 7 Q HA 0.215 4.536 4.340 -0.031 0.000 0.263 7 Q C -1.962 173.721 176.000 -0.530 0.000 1.002 7 Q CA -1.596 54.004 55.803 -0.338 0.000 0.910 7 Q CB 0.332 28.940 28.738 -0.216 0.000 1.185 7 Q HN 0.387 nan 8.270 nan 0.000 0.401 8 P HA 0.191 nan 4.420 nan 0.000 0.274 8 P C 0.141 176.954 177.300 -0.811 0.000 1.231 8 P CA -0.269 62.171 63.100 -1.099 0.000 0.790 8 P CB 1.015 31.362 31.700 -2.255 0.000 0.951 9 R N 1.130 121.296 120.500 -0.558 0.000 2.159 9 R HA -0.073 4.249 4.340 -0.031 0.000 0.237 9 R C 1.775 177.985 176.300 -0.150 0.000 1.131 9 R CA 1.741 57.684 56.100 -0.261 0.000 0.982 9 R CB -0.280 29.958 30.300 -0.103 0.000 0.868 9 R HN 0.707 nan 8.270 nan 0.000 0.453 10 W N 0.121 121.380 121.300 -0.069 0.000 3.256 10 W HA 0.439 5.079 4.660 -0.033 0.000 0.269 10 W C -0.064 176.466 176.519 0.018 0.000 1.310 10 W CA -0.673 56.658 57.345 -0.023 0.000 1.673 10 W CB -0.205 29.251 29.460 -0.007 0.000 1.115 10 W HN -0.124 nan 8.180 nan 0.000 0.686 11 A N 2.216 124.991 122.820 -0.074 0.000 2.565 11 A HA 0.134 4.435 4.320 -0.031 0.000 0.237 11 A C 0.689 178.428 177.584 0.259 0.000 1.053 11 A CA 0.490 52.571 52.037 0.073 0.000 0.755 11 A CB 0.168 19.022 19.000 -0.245 0.000 0.980 11 A HN 0.227 nan 8.150 nan 0.000 0.506 12 S N 0.964 116.971 115.700 0.512 0.000 2.568 12 S HA 0.112 4.563 4.470 -0.031 0.000 0.282 12 S C 0.938 175.628 174.600 0.150 0.000 1.338 12 S CA -0.074 58.271 58.200 0.241 0.000 1.045 12 S CB 0.218 63.517 63.200 0.165 0.000 0.873 12 S HN 0.599 nan 8.310 nan 0.000 0.516 13 K N 1.838 122.289 120.400 0.086 0.000 2.417 13 K HA 0.110 4.412 4.320 -0.031 0.000 0.196 13 K C -0.251 176.381 176.600 0.052 0.000 1.023 13 K CA -0.115 56.206 56.287 0.057 0.000 1.122 13 K CB 0.124 32.645 32.500 0.036 0.000 0.850 13 K HN 0.506 nan 8.250 nan 0.000 0.521 14 D N 0.556 120.993 120.400 0.062 0.000 2.313 14 D HA 0.097 4.718 4.640 -0.031 0.000 0.239 14 D C 0.438 176.777 176.300 0.066 0.000 1.142 14 D CA 0.041 54.071 54.000 0.050 0.000 0.847 14 D CB 1.538 42.361 40.800 0.038 0.000 1.082 14 D HN -0.172 nan 8.370 nan 0.000 0.480 15 S N 2.610 118.341 115.700 0.051 0.000 2.400 15 S HA -0.171 4.280 4.470 -0.031 0.000 0.232 15 S C 1.860 176.494 174.600 0.057 0.000 1.025 15 S CA 1.269 59.500 58.200 0.052 0.000 0.993 15 S CB 0.021 63.242 63.200 0.035 0.000 0.808 15 S HN 0.697 nan 8.310 nan 0.000 0.478 16 A N 1.068 123.918 122.820 0.049 0.000 2.015 16 A HA 0.186 4.488 4.320 -0.031 0.000 0.219 16 A C 2.263 179.888 177.584 0.068 0.000 1.163 16 A CA 1.462 53.528 52.037 0.048 0.000 0.646 16 A CB -0.773 18.248 19.000 0.036 0.000 0.806 16 A HN 0.511 nan 8.150 nan 0.000 0.448 17 A N -0.671 122.201 122.820 0.087 0.000 2.015 17 A HA 0.176 4.477 4.320 -0.031 0.000 0.219 17 A C 2.113 179.814 177.584 0.194 0.000 1.163 17 A CA 1.620 53.735 52.037 0.129 0.000 0.646 17 A CB -0.817 18.257 19.000 0.123 0.000 0.806 17 A HN 0.743 nan 8.150 nan 0.000 0.448 18 G N -1.664 107.236 108.800 0.166 0.000 3.088 18 G HA2 0.466 4.407 3.960 -0.031 0.000 0.217 18 G HA3 0.466 4.407 3.960 -0.031 0.000 0.217 18 G C 0.351 175.298 174.900 0.079 0.000 1.159 18 G CA 0.717 45.903 45.100 0.143 0.000 0.760 18 G HN 0.782 nan 8.290 nan 0.000 0.550 19 A N -0.024 122.835 122.820 0.065 0.000 2.355 19 A HA 0.830 5.132 4.320 -0.031 0.000 0.324 19 A C 0.263 177.864 177.584 0.028 0.000 1.117 19 A CA -0.143 51.914 52.037 0.034 0.000 0.785 19 A CB 1.243 20.259 19.000 0.027 0.000 1.254 19 A HN 0.820 nan 8.150 nan 0.000 0.453 20 A N 1.006 123.831 122.820 0.008 0.000 2.520 20 A HA 0.487 4.788 4.320 -0.031 0.000 0.245 20 A C 0.775 178.362 177.584 0.005 0.000 1.072 20 A CA 0.476 52.513 52.037 -0.001 0.000 0.761 20 A CB -0.118 18.869 19.000 -0.022 0.000 1.004 20 A HN 1.059 nan 8.150 nan 0.000 0.499 21 S N 0.191 115.897 115.700 0.010 0.000 2.666 21 S HA 0.212 4.664 4.470 -0.031 0.000 0.239 21 S C 0.442 175.047 174.600 0.008 0.000 1.031 21 S CA 0.389 58.596 58.200 0.013 0.000 1.015 21 S CB 0.190 63.403 63.200 0.023 0.000 0.981 21 S HN 1.162 nan 8.310 nan 0.000 0.547 22 T N -1.495 113.059 114.554 0.001 0.000 2.864 22 T HA 0.490 4.821 4.350 -0.031 0.000 0.299 22 T C -2.827 171.864 174.700 -0.016 0.000 1.166 22 T CA -1.761 60.337 62.100 -0.004 0.000 1.007 22 T CB 1.654 70.522 68.868 0.000 0.000 1.219 22 T HN -0.341 nan 8.240 nan 0.000 0.506 23 P HA -0.038 nan 4.420 nan 0.000 0.215 23 P C 0.905 178.181 177.300 -0.040 0.000 1.153 23 P CA 1.088 64.172 63.100 -0.026 0.000 0.853 23 P CB -0.003 31.683 31.700 -0.023 0.000 0.788 24 D N -0.572 119.803 120.400 -0.041 0.000 2.144 24 D HA -0.145 4.476 4.640 -0.031 0.000 0.199 24 D C 1.883 178.129 176.300 -0.090 0.000 0.984 24 D CA 1.045 55.007 54.000 -0.064 0.000 0.834 24 D CB -0.486 40.282 40.800 -0.053 0.000 0.955 24 D HN 0.329 nan 8.370 nan 0.000 0.465 25 E N 0.533 120.693 120.200 -0.066 0.000 2.110 25 E HA -0.148 4.183 4.350 -0.031 0.000 0.193 25 E C 1.990 178.535 176.600 -0.091 0.000 0.988 25 E CA 0.763 57.115 56.400 -0.079 0.000 0.804 25 E CB 0.053 29.734 29.700 -0.031 0.000 0.745 25 E HN 0.264 nan 8.360 nan 0.000 0.458 26 K N 0.532 120.894 120.400 -0.063 0.000 2.057 26 K HA -0.131 4.171 4.320 -0.031 0.000 0.207 26 K C 2.145 178.707 176.600 -0.063 0.000 1.049 26 K CA 1.065 57.319 56.287 -0.055 0.000 0.931 26 K CB -0.124 32.356 32.500 -0.034 0.000 0.714 26 K HN 0.125 nan 8.250 nan 0.000 0.440 27 I N 0.594 121.122 120.570 -0.070 0.000 2.226 27 I HA -0.275 3.876 4.170 -0.031 0.000 0.245 27 I C 2.192 178.239 176.117 -0.117 0.000 1.100 27 I CA 1.001 62.271 61.300 -0.050 0.000 1.374 27 I CB -0.239 37.723 38.000 -0.063 0.000 1.057 27 I HN -0.060 nan 8.210 nan 0.000 0.413 28 V N 1.052 120.816 119.914 -0.249 0.000 2.343 28 V HA -0.272 3.830 4.120 -0.031 0.000 0.247 28 V C 2.351 178.246 176.094 -0.331 0.000 1.051 28 V CA 1.673 63.695 62.300 -0.463 0.000 1.036 28 V CB -0.464 30.950 31.823 -0.681 0.000 0.654 28 V HN 0.382 nan 8.190 nan 0.000 0.451 29 L N -0.509 120.588 121.223 -0.211 0.000 2.141 29 L HA -0.169 4.152 4.340 -0.031 0.000 0.209 29 L C 2.530 179.325 176.870 -0.125 0.000 1.094 29 L CA 1.487 56.233 54.840 -0.158 0.000 0.763 29 L CB -0.624 41.372 42.059 -0.105 0.000 0.908 29 L HN 0.407 nan 8.230 nan 0.000 0.437 30 E N -0.155 120.003 120.200 -0.070 0.000 2.077 30 E HA -0.261 4.071 4.350 -0.031 0.000 0.193 30 E C 2.025 178.577 176.600 -0.081 0.000 0.989 30 E CA 1.388 57.784 56.400 -0.006 0.000 0.800 30 E CB -0.154 29.616 29.700 0.116 0.000 0.746 30 E HN 0.408 nan 8.360 nan 0.000 0.452 31 F N 0.844 120.545 119.950 -0.415 0.000 2.171 31 F HA -0.233 4.274 4.527 -0.033 0.000 0.300 31 F C 2.143 177.645 175.800 -0.498 0.000 1.090 31 F CA 0.889 58.409 58.000 -0.800 0.000 1.293 31 F CB 0.118 38.541 39.000 -0.962 0.000 1.013 31 F HN -0.024 nan 8.300 nan 0.000 0.486 32 M N 0.228 119.580 119.600 -0.412 0.000 2.108 32 M HA -0.227 4.234 4.480 -0.031 0.000 0.261 32 M C 1.698 177.824 176.300 -0.289 0.000 1.066 32 M CA 1.518 56.603 55.300 -0.359 0.000 1.107 32 M CB -1.338 31.127 32.600 -0.226 0.000 1.356 32 M HN 0.129 nan 8.290 nan 0.000 0.406 33 D N 0.514 120.783 120.400 -0.218 0.000 2.144 33 D HA -0.053 4.568 4.640 -0.031 0.000 0.199 33 D C 1.950 178.148 176.300 -0.170 0.000 0.984 33 D CA 1.558 55.465 54.000 -0.155 0.000 0.834 33 D CB -0.133 40.608 40.800 -0.097 0.000 0.955 33 D HN 0.353 nan 8.370 nan 0.000 0.465 34 A N 0.418 123.101 122.820 -0.228 0.000 2.066 34 A HA -0.044 4.258 4.320 -0.031 0.000 0.218 34 A C 2.295 179.726 177.584 -0.255 0.000 1.157 34 A CA 0.406 52.324 52.037 -0.199 0.000 0.670 34 A CB -0.582 18.315 19.000 -0.172 0.000 0.804 34 A HN 0.204 nan 8.150 nan 0.000 0.453 35 L N 0.199 121.213 121.223 -0.349 0.000 2.129 35 L HA -0.193 4.128 4.340 -0.031 0.000 0.212 35 L C 2.765 179.546 176.870 -0.149 0.000 1.087 35 L CA 1.820 56.518 54.840 -0.236 0.000 0.757 35 L CB -0.949 40.992 42.059 -0.198 0.000 0.896 35 L HN 0.641 nan 8.230 nan 0.000 0.434 36 T N -3.921 110.547 114.554 -0.143 0.000 3.113 36 T HA -0.089 4.243 4.350 -0.031 0.000 0.263 36 T C 1.881 176.488 174.700 -0.156 0.000 1.143 36 T CA 0.823 62.853 62.100 -0.117 0.000 1.090 36 T CB -0.328 68.487 68.868 -0.089 0.000 0.922 36 T HN 0.464 nan 8.240 nan 0.000 0.521 37 S N 2.049 117.634 115.700 -0.191 0.000 2.453 37 S HA -0.104 4.348 4.470 -0.031 0.000 0.231 37 S C 1.109 175.501 174.600 -0.346 0.000 1.005 37 S CA 0.416 58.495 58.200 -0.202 0.000 0.949 37 S CB -0.687 62.423 63.200 -0.151 0.000 0.774 37 S HN 0.543 nan 8.310 nan 0.000 0.510 38 N N 1.803 120.117 118.700 -0.642 0.000 2.725 38 N HA -0.147 4.574 4.740 -0.031 0.000 0.249 38 N C -1.032 173.822 175.510 -1.093 0.000 1.103 38 N CA 1.414 53.667 53.050 -1.329 0.000 0.707 38 N CB -1.534 36.589 38.487 -0.606 0.000 1.043 38 N HN 0.684 nan 8.380 nan 0.000 0.553 39 D N -0.415 119.586 120.400 -0.665 0.000 2.454 39 D HA 0.560 5.182 4.640 -0.031 0.000 0.247 39 D C 0.930 177.231 176.300 0.002 0.000 1.129 39 D CA -0.018 53.853 54.000 -0.215 0.000 0.877 39 D CB 0.980 41.712 40.800 -0.114 0.000 1.082 39 D HN 0.143 nan 8.370 nan 0.000 0.537 40 A N 3.414 126.335 122.820 0.168 0.000 1.933 40 A HA -0.042 4.259 4.320 -0.031 0.000 0.218 40 A C 2.061 179.749 177.584 0.174 0.000 1.175 40 A CA 1.838 54.034 52.037 0.265 0.000 0.628 40 A CB -0.335 18.826 19.000 0.267 0.000 0.814 40 A HN 0.593 nan 8.150 nan 0.000 0.444 41 A N -0.219 122.673 122.820 0.120 0.000 1.930 41 A HA -0.143 4.159 4.320 -0.031 0.000 0.217 41 A C 2.127 179.785 177.584 0.123 0.000 1.175 41 A CA 1.920 54.018 52.037 0.102 0.000 0.627 41 A CB -0.396 18.645 19.000 0.069 0.000 0.815 41 A HN 0.581 nan 8.150 nan 0.000 0.443 42 K N -0.247 120.226 120.400 0.121 0.000 2.025 42 K HA -0.012 4.290 4.320 -0.031 0.000 0.207 42 K C 1.818 178.592 176.600 0.290 0.000 1.049 42 K CA 1.249 57.627 56.287 0.153 0.000 0.933 42 K CB -0.291 32.272 32.500 0.104 0.000 0.714 42 K HN 0.445 nan 8.250 nan 0.000 0.438 43 L N 0.772 122.188 121.223 0.321 0.000 2.141 43 L HA -0.126 4.196 4.340 -0.031 0.000 0.209 43 L C 2.412 179.680 176.870 0.664 0.000 1.094 43 L CA 0.275 55.433 54.840 0.530 0.000 0.763 43 L CB -0.275 42.057 42.059 0.454 0.000 0.908 43 L HN 0.217 nan 8.230 nan 0.000 0.437 44 I N 0.081 120.896 120.570 0.407 0.000 2.567 44 I HA -0.213 3.938 4.170 -0.031 0.000 0.257 44 I C 2.311 178.670 176.117 0.404 0.000 1.184 44 I CA 1.244 62.748 61.300 0.340 0.000 1.451 44 I CB -0.324 37.748 38.000 0.122 0.000 1.089 44 I HN 0.184 nan 8.210 nan 0.000 0.441 45 E N -0.495 119.891 120.200 0.310 0.000 2.333 45 E HA -0.211 4.120 4.350 -0.031 0.000 0.198 45 E C 1.797 178.444 176.600 0.078 0.000 1.007 45 E CA 1.035 57.523 56.400 0.146 0.000 0.845 45 E CB -0.361 29.358 29.700 0.032 0.000 0.766 45 E HN 0.596 nan 8.360 nan 0.000 0.507 46 Y N -0.846 119.521 120.300 0.111 0.000 2.561 46 Y HA -0.006 4.525 4.550 -0.031 0.000 0.291 46 Y C 0.549 176.255 175.900 -0.323 0.000 1.141 46 Y CA 0.186 58.180 58.100 -0.176 0.000 1.303 46 Y CB 0.009 38.202 38.460 -0.446 0.000 1.015 46 Y HN -0.133 nan 8.280 nan 0.000 0.547 47 F N -0.150 119.817 119.950 0.029 0.000 2.399 47 F HA 0.573 5.084 4.527 -0.026 0.000 0.334 47 F C 0.658 176.466 175.800 0.013 0.000 1.097 47 F CA -1.709 56.296 58.000 0.008 0.000 1.076 47 F CB 0.523 39.547 39.000 0.040 0.000 1.162 47 F HN -0.203 nan 8.300 nan 0.000 0.495 48 A N 2.288 125.207 122.820 0.166 0.000 2.346 48 A HA 0.214 4.516 4.320 -0.031 0.000 0.252 48 A C 1.410 179.083 177.584 0.148 0.000 1.089 48 A CA -0.366 51.741 52.037 0.117 0.000 0.797 48 A CB 0.318 19.366 19.000 0.081 0.000 1.047 48 A HN 0.815 nan 8.150 nan 0.000 0.494 49 E N 0.303 120.564 120.200 0.102 0.000 2.077 49 E HA -0.115 4.216 4.350 -0.031 0.000 0.193 49 E C -0.427 176.234 176.600 0.101 0.000 0.989 49 E CA 1.048 57.503 56.400 0.092 0.000 0.800 49 E CB -0.104 29.635 29.700 0.066 0.000 0.746 49 E HN 0.605 nan 8.360 nan 0.000 0.452 50 D N 0.672 121.132 120.400 0.100 0.000 2.396 50 D HA 0.230 4.851 4.640 -0.031 0.000 0.225 50 D C -0.151 176.232 176.300 0.138 0.000 1.121 50 D CA 0.207 54.273 54.000 0.110 0.000 0.853 50 D CB 1.420 42.273 40.800 0.088 0.000 1.043 50 D HN -0.127 nan 8.370 nan 0.000 0.500 51 T N 0.754 115.409 114.554 0.167 0.000 2.739 51 T HA 0.705 5.036 4.350 -0.031 0.000 0.303 51 T C -1.783 173.018 174.700 0.168 0.000 1.389 51 T CA -0.663 61.557 62.100 0.199 0.000 1.001 51 T CB 1.101 70.144 68.868 0.292 0.000 1.436 51 T HN 0.342 nan 8.240 nan 0.000 0.500 52 M N 1.544 121.233 119.600 0.148 0.000 2.520 52 M HA 0.812 5.273 4.480 -0.031 0.000 0.280 52 M C -2.252 174.120 176.300 0.120 0.000 1.232 52 M CA -0.928 54.347 55.300 -0.042 0.000 0.892 52 M CB 1.640 34.029 32.600 -0.350 0.000 1.728 52 M HN 0.581 nan 8.290 nan 0.000 0.475 53 Y N 0.797 120.996 120.300 -0.169 0.000 2.421 53 Y HA 0.776 5.304 4.550 -0.036 0.000 0.339 53 Y C -1.887 173.826 175.900 -0.311 0.000 0.996 53 Y CA -0.756 57.248 58.100 -0.161 0.000 1.046 53 Y CB 1.983 40.378 38.460 -0.109 0.000 1.226 53 Y HN 1.011 nan 8.280 nan 0.000 0.445 54 Q N 5.084 124.516 119.800 -0.613 0.000 2.271 54 Q HA 0.399 4.721 4.340 -0.031 0.000 0.268 54 Q C -1.633 173.876 176.000 -0.818 0.000 1.021 54 Q CA -0.746 54.615 55.803 -0.737 0.000 0.802 54 Q CB 1.314 29.774 28.738 -0.463 0.000 1.282 54 Q HN 0.734 nan 8.270 nan 0.000 0.431 55 N N 5.193 123.408 118.700 -0.810 0.000 2.401 55 N HA 0.080 4.801 4.740 -0.031 0.000 0.255 55 N C 0.860 176.064 175.510 -0.510 0.000 1.110 55 N CA 0.058 52.835 53.050 -0.455 0.000 0.949 55 N CB 0.912 39.278 38.487 -0.202 0.000 1.110 55 N HN 0.670 nan 8.380 nan 0.000 0.490 56 M N 2.201 121.422 119.600 -0.633 0.000 2.267 56 M HA -0.073 4.388 4.480 -0.031 0.000 0.263 56 M C -0.692 175.312 176.300 -0.494 0.000 1.063 56 M CA 1.057 55.973 55.300 -0.640 0.000 1.090 56 M CB -2.007 30.018 32.600 -0.958 0.000 1.392 56 M HN 0.268 nan 8.290 nan 0.000 0.422 57 P HA 0.070 nan 4.420 nan 0.000 0.230 57 P C 0.095 177.249 177.300 -0.243 0.000 1.158 57 P CA 0.822 63.711 63.100 -0.352 0.000 0.769 57 P CB 0.164 31.645 31.700 -0.365 0.000 0.807 58 L N -1.910 119.157 121.223 -0.259 0.000 2.303 58 L HA 0.515 4.837 4.340 -0.031 0.000 0.256 58 L C -2.574 174.170 176.870 -0.211 0.000 1.034 58 L CA -3.012 51.710 54.840 -0.198 0.000 0.832 58 L CB 1.834 43.785 42.059 -0.180 0.000 1.403 58 L HN -0.435 nan 8.230 nan 0.000 0.419 59 P HA 0.137 nan 4.420 nan 0.000 0.269 59 P C -2.529 174.659 177.300 -0.187 0.000 1.215 59 P CA -0.814 62.202 63.100 -0.139 0.000 0.780 59 P CB -0.189 31.459 31.700 -0.086 0.000 0.898 60 P HA 0.244 nan 4.420 nan 0.000 0.276 60 P C -1.271 175.905 177.300 -0.206 0.000 1.244 60 P CA -0.299 62.645 63.100 -0.260 0.000 0.801 60 P CB 0.712 32.256 31.700 -0.260 0.000 1.006 61 A N 2.061 124.709 122.820 -0.286 0.000 2.303 61 A HA 0.582 4.883 4.320 -0.031 0.000 0.320 61 A C -1.323 176.097 177.584 -0.273 0.000 1.192 61 A CA -0.521 51.420 52.037 -0.160 0.000 0.821 61 A CB 0.316 19.267 19.000 -0.082 0.000 1.188 61 A HN 0.469 nan 8.150 nan 0.000 0.492 62 Y N 1.230 121.537 120.300 0.012 0.000 2.335 62 Y HA 0.563 5.095 4.550 -0.030 0.000 0.338 62 Y C 0.873 176.792 175.900 0.031 0.000 0.977 62 Y CA 0.531 58.649 58.100 0.029 0.000 1.114 62 Y CB 2.156 40.627 38.460 0.018 0.000 1.182 62 Y HN 1.429 nan 8.280 nan 0.000 0.463 63 G N 2.370 111.275 108.800 0.175 0.000 2.719 63 G HA2 -0.213 3.729 3.960 -0.031 0.000 0.686 63 G HA3 -0.213 3.729 3.960 -0.031 0.000 0.686 63 G C 0.278 175.219 174.900 0.067 0.000 1.201 63 G CA -0.318 44.854 45.100 0.119 0.000 0.768 63 G HN 0.796 nan 8.290 nan 0.000 0.629 64 R N 0.250 120.787 120.500 0.062 0.000 2.096 64 R HA -0.101 4.221 4.340 -0.031 0.000 0.235 64 R C 1.997 178.290 176.300 -0.011 0.000 1.127 64 R CA 2.200 58.313 56.100 0.022 0.000 0.968 64 R CB -0.225 30.113 30.300 0.064 0.000 0.861 64 R HN 0.632 nan 8.270 nan 0.000 0.440 65 D N 0.281 120.690 120.400 0.016 0.000 2.097 65 D HA -0.131 4.490 4.640 -0.031 0.000 0.195 65 D C 1.752 178.053 176.300 0.002 0.000 0.989 65 D CA 1.564 55.570 54.000 0.010 0.000 0.827 65 D CB -0.351 40.462 40.800 0.022 0.000 0.966 65 D HN 0.366 nan 8.370 nan 0.000 0.456 66 A N 0.711 123.538 122.820 0.012 0.000 1.940 66 A HA -0.161 4.141 4.320 -0.031 0.000 0.219 66 A C 2.543 180.121 177.584 -0.011 0.000 1.176 66 A CA 1.368 53.411 52.037 0.009 0.000 0.631 66 A CB -0.781 18.236 19.000 0.029 0.000 0.814 66 A HN 0.151 nan 8.150 nan 0.000 0.446 67 V N -0.145 119.746 119.914 -0.040 0.000 2.295 67 V HA -0.292 3.809 4.120 -0.031 0.000 0.246 67 V C 2.518 178.547 176.094 -0.109 0.000 1.049 67 V CA 2.372 64.618 62.300 -0.090 0.000 1.024 67 V CB -0.763 30.895 31.823 -0.275 0.000 0.648 67 V HN 0.762 nan 8.190 nan 0.000 0.447 68 E N -0.278 119.858 120.200 -0.108 0.000 2.085 68 E HA -0.294 4.037 4.350 -0.031 0.000 0.194 68 E C 2.294 178.895 176.600 0.002 0.000 0.994 68 E CA 1.599 57.970 56.400 -0.048 0.000 0.801 68 E CB -0.064 29.626 29.700 -0.017 0.000 0.743 68 E HN 0.682 nan 8.360 nan 0.000 0.453 69 Q N -0.615 119.186 119.800 0.002 0.000 2.167 69 Q HA -0.101 4.220 4.340 -0.031 0.000 0.202 69 Q C 2.126 178.131 176.000 0.009 0.000 0.970 69 Q CA 1.750 57.561 55.803 0.013 0.000 0.855 69 Q CB 0.122 28.865 28.738 0.009 0.000 0.911 69 Q HN 0.239 nan 8.270 nan 0.000 0.438 70 T N 1.094 115.652 114.554 0.006 0.000 2.737 70 T HA -0.080 4.251 4.350 -0.031 0.000 0.265 70 T C 1.813 176.509 174.700 -0.007 0.000 1.038 70 T CA 0.822 62.925 62.100 0.006 0.000 1.144 70 T CB -0.175 68.717 68.868 0.040 0.000 0.866 70 T HN 0.169 nan 8.240 nan 0.000 0.434 71 L N 0.792 122.016 121.223 0.002 0.000 2.046 71 L HA -0.099 4.223 4.340 -0.031 0.000 0.208 71 L C 3.038 179.890 176.870 -0.031 0.000 1.077 71 L CA 1.202 55.996 54.840 -0.078 0.000 0.747 71 L CB -0.665 41.423 42.059 0.049 0.000 0.896 71 L HN 0.247 nan 8.230 nan 0.000 0.432 72 A N 0.246 123.112 122.820 0.077 0.000 1.902 72 A HA -0.138 4.163 4.320 -0.031 0.000 0.217 72 A C 2.394 180.024 177.584 0.076 0.000 1.181 72 A CA 1.791 53.904 52.037 0.126 0.000 0.623 72 A CB -1.205 17.850 19.000 0.092 0.000 0.818 72 A HN 0.451 nan 8.150 nan 0.000 0.443 73 G N -0.334 108.477 108.800 0.018 0.000 2.404 73 G HA2 -0.165 3.776 3.960 -0.031 0.000 0.215 73 G HA3 -0.165 3.776 3.960 -0.031 0.000 0.215 73 G C 1.589 176.473 174.900 -0.027 0.000 1.174 73 G CA 0.928 46.028 45.100 0.001 0.000 0.780 73 G HN 0.487 nan 8.290 nan 0.000 0.537 74 L N -0.636 120.517 121.223 -0.115 0.000 2.013 74 L HA -0.007 4.315 4.340 -0.031 0.000 0.212 74 L C 2.477 179.265 176.870 -0.136 0.000 1.073 74 L CA 1.485 56.205 54.840 -0.200 0.000 0.753 74 L CB -0.207 41.607 42.059 -0.409 0.000 0.890 74 L HN 0.285 nan 8.230 nan 0.000 0.432 75 F N -1.231 118.756 119.950 0.061 0.000 2.802 75 F HA -0.073 4.442 4.527 -0.019 0.000 0.300 75 F C 2.099 177.922 175.800 0.039 0.000 1.168 75 F CA 0.446 58.477 58.000 0.052 0.000 1.433 75 F CB -0.180 38.849 39.000 0.049 0.000 1.115 75 F HN 0.052 nan 8.300 nan 0.000 0.582 76 T N -0.684 113.967 114.554 0.161 0.000 3.023 76 T HA -0.078 4.253 4.350 -0.031 0.000 0.266 76 T C 2.041 176.788 174.700 0.078 0.000 1.093 76 T CA 1.387 63.548 62.100 0.102 0.000 1.129 76 T CB -0.065 68.842 68.868 0.065 0.000 0.899 76 T HN 0.307 nan 8.240 nan 0.000 0.491 77 V N -3.066 116.891 119.914 0.071 0.000 3.523 77 V HA 0.544 4.646 4.120 -0.031 0.000 0.255 77 V C 0.277 176.417 176.094 0.076 0.000 1.226 77 V CA -0.086 62.243 62.300 0.049 0.000 1.092 77 V CB -0.072 31.758 31.823 0.010 0.000 0.817 77 V HN 0.213 nan 8.190 nan 0.000 0.458 78 M N 0.494 120.168 119.600 0.124 0.000 2.531 78 M HA 0.625 5.086 4.480 -0.031 0.000 0.286 78 M C -0.588 175.851 176.300 0.232 0.000 1.232 78 M CA -0.060 55.338 55.300 0.163 0.000 0.877 78 M CB 2.575 35.295 32.600 0.199 0.000 1.726 78 M HN 0.092 nan 8.290 nan 0.000 0.463 79 S N 1.558 117.372 115.700 0.191 0.000 2.475 79 S HA 0.692 5.143 4.470 -0.031 0.000 0.298 79 S C -0.832 173.866 174.600 0.163 0.000 1.119 79 S CA -0.687 57.618 58.200 0.175 0.000 1.085 79 S CB 0.485 63.740 63.200 0.091 0.000 1.028 79 S HN 0.595 nan 8.310 nan 0.000 0.489 80 I N 4.728 125.404 120.570 0.177 0.000 2.294 80 I HA 0.196 4.348 4.170 -0.031 0.000 0.295 80 I C 0.209 176.344 176.117 0.030 0.000 1.098 80 I CA -0.327 61.038 61.300 0.108 0.000 1.277 80 I CB 0.830 38.920 38.000 0.149 0.000 1.434 80 I HN 0.657 nan 8.210 nan 0.000 0.498 81 D N 5.000 125.409 120.400 0.014 0.000 2.289 81 D HA 0.202 4.823 4.640 -0.031 0.000 0.207 81 D C 0.529 176.812 176.300 -0.029 0.000 0.966 81 D CA 0.630 54.626 54.000 -0.007 0.000 0.868 81 D CB 0.588 41.389 40.800 0.002 0.000 0.943 81 D HN 0.609 nan 8.370 nan 0.000 0.514 82 A N -0.595 122.201 122.820 -0.041 0.000 2.599 82 A HA 0.562 4.864 4.320 -0.031 0.000 0.294 82 A C -1.657 175.879 177.584 -0.079 0.000 1.055 82 A CA -0.577 51.423 52.037 -0.061 0.000 0.683 82 A CB 1.327 20.292 19.000 -0.059 0.000 1.278 82 A HN -0.139 nan 8.150 nan 0.000 0.412 83 V N 1.066 120.921 119.914 -0.099 0.000 2.623 83 V HA 0.640 4.741 4.120 -0.031 0.000 0.304 83 V C -0.456 175.540 176.094 -0.163 0.000 1.054 83 V CA -0.362 61.863 62.300 -0.125 0.000 0.882 83 V CB 1.754 33.506 31.823 -0.118 0.000 1.002 83 V HN 0.963 nan 8.190 nan 0.000 0.424 84 E N 2.191 122.245 120.200 -0.244 0.000 2.218 84 E HA 0.559 4.890 4.350 -0.031 0.000 0.263 84 E C -1.079 175.189 176.600 -0.553 0.000 0.879 84 E CA -0.440 55.752 56.400 -0.345 0.000 0.762 84 E CB 1.785 31.277 29.700 -0.346 0.000 1.166 84 E HN 0.668 nan 8.360 nan 0.000 0.415 85 T N 5.477 119.794 114.554 -0.395 0.000 2.753 85 T HA 0.236 4.567 4.350 -0.031 0.000 0.297 85 T C 0.536 175.053 174.700 -0.305 0.000 0.981 85 T CA -0.328 61.570 62.100 -0.337 0.000 0.956 85 T CB 0.223 69.010 68.868 -0.135 0.000 0.936 85 T HN 0.417 nan 8.240 nan 0.000 0.463 86 F N 1.185 121.089 119.950 -0.077 0.000 2.187 86 F HA 0.120 4.628 4.527 -0.031 0.000 0.295 86 F C 1.248 176.922 175.800 -0.210 0.000 1.091 86 F CA 0.279 58.136 58.000 -0.239 0.000 1.308 86 F CB 0.116 38.844 39.000 -0.453 0.000 1.030 86 F HN 0.530 nan 8.300 nan 0.000 0.487 87 H N -0.802 118.443 119.070 0.291 0.000 2.771 87 H HA 0.605 5.142 4.556 -0.031 0.000 0.361 87 H C -1.132 174.293 175.328 0.163 0.000 1.108 87 H CA -0.857 55.321 56.048 0.217 0.000 1.201 87 H CB 3.012 32.921 29.762 0.245 0.000 1.681 87 H HN -0.067 nan 8.280 nan 0.000 0.534 88 I N 2.040 122.763 120.570 0.256 0.000 2.619 88 I HA 0.718 4.869 4.170 -0.031 0.000 0.292 88 I C -0.860 175.356 176.117 0.164 0.000 1.100 88 I CA -0.181 61.229 61.300 0.184 0.000 1.043 88 I CB 1.730 39.788 38.000 0.096 0.000 1.239 88 I HN 0.796 nan 8.210 nan 0.000 0.420 89 G N 3.590 112.504 108.800 0.190 0.000 2.645 89 G HA2 0.725 4.666 3.960 -0.031 0.000 0.292 89 G HA3 0.725 4.666 3.960 -0.031 0.000 0.292 89 G C -1.819 173.219 174.900 0.231 0.000 1.415 89 G CA -0.215 44.988 45.100 0.171 0.000 0.785 89 G HN 0.850 nan 8.290 nan 0.000 0.483 90 S N -1.497 114.322 115.700 0.198 0.000 2.552 90 S HA 0.874 5.325 4.470 -0.031 0.000 0.272 90 S C -0.946 173.759 174.600 0.175 0.000 1.150 90 S CA -0.552 57.769 58.200 0.203 0.000 0.849 90 S CB 1.710 64.966 63.200 0.093 0.000 1.113 90 S HN 1.384 nan 8.310 nan 0.000 0.458 91 S N 1.231 117.046 115.700 0.192 0.000 2.552 91 S HA 0.612 5.063 4.470 -0.031 0.000 0.272 91 S C -0.906 173.763 174.600 0.115 0.000 1.150 91 S CA -1.009 57.272 58.200 0.135 0.000 0.849 91 S CB 1.269 64.550 63.200 0.134 0.000 1.113 91 S HN 0.924 nan 8.310 nan 0.000 0.458 92 N N 1.041 119.787 118.700 0.076 0.000 2.721 92 N HA -0.213 4.508 4.740 -0.031 0.000 0.249 92 N C 0.770 176.309 175.510 0.048 0.000 1.072 92 N CA 1.547 54.634 53.050 0.061 0.000 0.710 92 N CB -1.545 36.986 38.487 0.074 0.000 0.993 92 N HN 1.586 nan 8.380 nan 0.000 0.547 93 G N -1.622 107.199 108.800 0.035 0.000 2.159 93 G HA2 -0.298 3.643 3.960 -0.031 0.000 0.256 93 G HA3 -0.298 3.643 3.960 -0.031 0.000 0.256 93 G C -0.149 174.750 174.900 -0.001 0.000 0.977 93 G CA 0.489 45.599 45.100 0.018 0.000 0.652 93 G HN 0.427 nan 8.290 nan 0.000 0.531 94 L N 0.452 121.665 121.223 -0.017 0.000 2.341 94 L HA 0.709 5.030 4.340 -0.031 0.000 0.278 94 L C 0.115 176.863 176.870 -0.203 0.000 1.005 94 L CA -1.319 53.435 54.840 -0.144 0.000 0.818 94 L CB 2.231 44.144 42.059 -0.243 0.000 1.259 94 L HN -0.080 nan 8.230 nan 0.000 0.418 95 V N 2.642 122.437 119.914 -0.199 0.000 2.483 95 V HA 0.417 4.518 4.120 -0.031 0.000 0.295 95 V C -0.896 175.106 176.094 -0.153 0.000 1.035 95 V CA -0.534 61.712 62.300 -0.092 0.000 0.896 95 V CB 1.526 33.333 31.823 -0.027 0.000 0.986 95 V HN 0.412 nan 8.190 nan 0.000 0.447 96 Y N 1.726 122.149 120.300 0.205 0.000 2.429 96 Y HA 0.653 5.184 4.550 -0.032 0.000 0.342 96 Y C 0.544 176.588 175.900 0.240 0.000 1.004 96 Y CA -0.790 57.451 58.100 0.236 0.000 1.075 96 Y CB 2.289 40.837 38.460 0.147 0.000 1.214 96 Y HN 0.671 nan 8.280 nan 0.000 0.455 97 T N -0.632 114.187 114.554 0.441 0.000 2.841 97 T HA 0.447 4.778 4.350 -0.031 0.000 0.285 97 T C -0.977 173.918 174.700 0.325 0.000 0.991 97 T CA -1.028 61.275 62.100 0.338 0.000 0.966 97 T CB 1.720 70.782 68.868 0.323 0.000 0.962 97 T HN 0.674 nan 8.240 nan 0.000 0.438 98 E N 2.856 123.237 120.200 0.303 0.000 2.109 98 E HA 0.494 4.825 4.350 -0.031 0.000 0.278 98 E C -0.040 176.688 176.600 0.213 0.000 0.954 98 E CA -0.832 55.765 56.400 0.327 0.000 0.779 98 E CB 0.721 30.699 29.700 0.463 0.000 1.093 98 E HN 0.785 nan 8.360 nan 0.000 0.401 99 R N 1.242 121.829 120.500 0.146 0.000 2.817 99 R HA 0.650 4.971 4.340 -0.031 0.000 0.268 99 R C -1.589 174.670 176.300 -0.069 0.000 1.027 99 R CA -0.882 55.126 56.100 -0.152 0.000 0.928 99 R CB 1.307 31.545 30.300 -0.104 0.000 1.228 99 R HN 0.213 nan 8.270 nan 0.000 0.469 100 V N 1.367 121.127 119.914 -0.258 0.000 2.540 100 V HA 0.328 4.429 4.120 -0.031 0.000 0.302 100 V C -1.234 174.775 176.094 -0.142 0.000 1.035 100 V CA -0.734 61.506 62.300 -0.101 0.000 0.873 100 V CB 1.875 33.690 31.823 -0.014 0.000 0.992 100 V HN 0.708 nan 8.190 nan 0.000 0.428 101 D N 2.895 123.218 120.400 -0.128 0.000 2.278 101 D HA 0.460 5.081 4.640 -0.031 0.000 0.245 101 D C -0.445 175.760 176.300 -0.158 0.000 1.052 101 D CA -0.205 53.718 54.000 -0.128 0.000 0.834 101 D CB 2.246 42.981 40.800 -0.109 0.000 1.194 101 D HN 0.230 nan 8.370 nan 0.000 0.481 102 V N 3.504 123.349 119.914 -0.115 0.000 2.408 102 V HA 0.260 4.361 4.120 -0.031 0.000 0.267 102 V C 0.148 176.207 176.094 -0.058 0.000 1.047 102 V CA -0.461 61.780 62.300 -0.099 0.000 0.937 102 V CB 0.243 32.027 31.823 -0.065 0.000 0.999 102 V HN 0.324 nan 8.190 nan 0.000 0.472 103 L N 6.007 127.196 121.223 -0.056 0.000 2.313 103 L HA 0.669 4.990 4.340 -0.031 0.000 0.283 103 L C 0.053 177.019 176.870 0.158 0.000 1.013 103 L CA -0.528 54.334 54.840 0.038 0.000 0.816 103 L CB 1.640 43.657 42.059 -0.070 0.000 1.236 103 L HN 0.570 nan 8.230 nan 0.000 0.419 104 R N 2.781 123.376 120.500 0.159 0.000 2.393 104 R HA 0.686 5.008 4.340 -0.031 0.000 0.315 104 R C -0.688 175.704 176.300 0.153 0.000 0.952 104 R CA -0.486 55.703 56.100 0.148 0.000 0.842 104 R CB 1.705 32.062 30.300 0.094 0.000 1.163 104 R HN 0.751 nan 8.270 nan 0.000 0.450 105 A N 5.517 128.422 122.820 0.142 0.000 2.404 105 A HA 0.202 4.503 4.320 -0.031 0.000 0.273 105 A C 1.071 178.694 177.584 0.066 0.000 1.144 105 A CA -0.448 51.644 52.037 0.091 0.000 0.806 105 A CB 0.223 19.251 19.000 0.047 0.000 1.080 105 A HN 0.977 nan 8.150 nan 0.000 0.509 106 L N 2.881 124.141 121.223 0.062 0.000 2.093 106 L HA -0.079 4.242 4.340 -0.031 0.000 0.208 106 L C -0.358 176.532 176.870 0.033 0.000 1.085 106 L CA 1.153 56.023 54.840 0.050 0.000 0.755 106 L CB -1.356 40.737 42.059 0.056 0.000 0.904 106 L HN 0.513 nan 8.230 nan 0.000 0.435 107 P HA -0.099 nan 4.420 nan 0.000 0.221 107 P C 1.393 178.700 177.300 0.012 0.000 1.150 107 P CA 1.417 64.525 63.100 0.012 0.000 0.800 107 P CB 0.011 31.712 31.700 0.000 0.000 0.787 108 T N -6.958 107.606 114.554 0.017 0.000 2.959 108 T HA 0.385 4.716 4.350 -0.031 0.000 0.254 108 T C 1.610 176.326 174.700 0.028 0.000 1.003 108 T CA 0.610 62.720 62.100 0.017 0.000 0.950 108 T CB -0.246 68.629 68.868 0.011 0.000 1.090 108 T HN 0.156 nan 8.240 nan 0.000 0.503 109 G N 1.883 110.705 108.800 0.037 0.000 2.184 109 G HA2 -0.265 3.677 3.960 -0.031 0.000 0.264 109 G HA3 -0.265 3.677 3.960 -0.031 0.000 0.264 109 G C 0.011 174.943 174.900 0.054 0.000 0.975 109 G CA 0.402 45.527 45.100 0.042 0.000 0.642 109 G HN 0.690 nan 8.290 nan 0.000 0.536 110 K N 0.703 121.140 120.400 0.062 0.000 2.144 110 K HA 0.609 4.910 4.320 -0.031 0.000 0.270 110 K C -0.042 176.632 176.600 0.124 0.000 1.005 110 K CA -0.065 56.272 56.287 0.083 0.000 0.932 110 K CB 1.225 33.770 32.500 0.075 0.000 1.021 110 K HN 0.153 nan 8.250 nan 0.000 0.462 111 S N 0.892 116.676 115.700 0.140 0.000 2.600 111 S HA 0.504 4.955 4.470 -0.031 0.000 0.300 111 S C -1.681 173.070 174.600 0.253 0.000 1.087 111 S CA -0.730 57.573 58.200 0.170 0.000 0.965 111 S CB 0.999 64.258 63.200 0.097 0.000 1.089 111 S HN 0.527 nan 8.310 nan 0.000 0.496 112 Y N 1.214 121.558 120.300 0.074 0.000 2.479 112 Y HA 0.441 4.973 4.550 -0.030 0.000 0.338 112 Y C -1.544 174.313 175.900 -0.071 0.000 1.055 112 Y CA -0.933 57.189 58.100 0.036 0.000 1.023 112 Y CB 1.188 39.731 38.460 0.138 0.000 1.287 112 Y HN 0.580 nan 8.280 nan 0.000 0.447 113 N N 4.904 123.193 118.700 -0.686 0.000 2.469 113 N HA 0.272 4.993 4.740 -0.031 0.000 0.239 113 N C -1.480 173.576 175.510 -0.758 0.000 1.053 113 N CA -0.276 52.445 53.050 -0.548 0.000 0.937 113 N CB 0.845 39.124 38.487 -0.346 0.000 1.163 113 N HN 0.537 nan 8.380 nan 0.000 0.509 114 L N 1.917 122.871 121.223 -0.449 0.000 2.264 114 L HA 0.398 4.719 4.340 -0.031 0.000 0.289 114 L C -0.173 176.635 176.870 -0.104 0.000 1.044 114 L CA -0.164 54.523 54.840 -0.256 0.000 0.807 114 L CB 0.747 42.573 42.059 -0.387 0.000 1.192 114 L HN 0.318 nan 8.230 nan 0.000 0.425 115 S N 6.449 122.172 115.700 0.038 0.000 2.474 115 S HA 0.603 5.054 4.470 -0.031 0.000 0.276 115 S C -0.164 174.554 174.600 0.197 0.000 1.227 115 S CA -0.183 58.111 58.200 0.158 0.000 1.050 115 S CB 0.106 63.440 63.200 0.224 0.000 0.939 115 S HN 0.489 nan 8.310 nan 0.000 0.490 116 I N 3.051 123.745 120.570 0.206 0.000 2.647 116 I HA 0.445 4.596 4.170 -0.031 0.000 0.295 116 I C -1.166 175.121 176.117 0.284 0.000 1.078 116 I CA -0.877 60.580 61.300 0.262 0.000 1.048 116 I CB 1.948 40.067 38.000 0.199 0.000 1.239 116 I HN 0.350 nan 8.210 nan 0.000 0.421 117 L N 4.601 126.011 121.223 0.312 0.000 2.325 117 L HA 0.874 5.195 4.340 -0.031 0.000 0.281 117 L C -0.204 176.881 176.870 0.359 0.000 1.004 117 L CA 0.154 55.167 54.840 0.289 0.000 0.823 117 L CB 1.526 43.695 42.059 0.184 0.000 1.236 117 L HN 0.669 nan 8.230 nan 0.000 0.415 118 G N 3.130 112.160 108.800 0.383 0.000 2.533 118 G HA2 0.649 4.591 3.960 -0.031 0.000 0.304 118 G HA3 0.649 4.591 3.960 -0.031 0.000 0.304 118 G C -1.973 173.108 174.900 0.302 0.000 1.263 118 G CA -0.596 44.726 45.100 0.369 0.000 0.964 118 G HN 0.572 nan 8.290 nan 0.000 0.479 119 V N 0.528 120.505 119.914 0.106 0.000 2.656 119 V HA 0.865 4.966 4.120 -0.031 0.000 0.307 119 V C -1.622 174.338 176.094 -0.222 0.000 1.051 119 V CA -0.950 61.337 62.300 -0.021 0.000 0.893 119 V CB 1.499 33.322 31.823 0.001 0.000 0.999 119 V HN 0.545 nan 8.190 nan 0.000 0.426 120 F N 4.306 124.232 119.950 -0.040 0.000 2.556 120 F HA 0.575 5.083 4.527 -0.031 0.000 0.314 120 F C -0.068 175.673 175.800 -0.099 0.000 1.106 120 F CA -0.462 57.514 58.000 -0.039 0.000 0.911 120 F CB 2.066 40.977 39.000 -0.148 0.000 1.190 120 F HN 0.453 nan 8.300 nan 0.000 0.448 121 Q N 3.294 123.153 119.800 0.098 0.000 2.333 121 Q HA 0.649 4.970 4.340 -0.031 0.000 0.265 121 Q C -1.894 174.116 176.000 0.018 0.000 0.989 121 Q CA -0.844 54.984 55.803 0.041 0.000 0.842 121 Q CB 1.458 30.223 28.738 0.045 0.000 1.262 121 Q HN 0.669 nan 8.270 nan 0.000 0.451 122 L N 2.853 124.070 121.223 -0.010 0.000 2.322 122 L HA 0.513 4.834 4.340 -0.031 0.000 0.281 122 L C -0.466 176.391 176.870 -0.023 0.000 1.014 122 L CA -0.138 54.676 54.840 -0.042 0.000 0.815 122 L CB 2.302 44.318 42.059 -0.071 0.000 1.247 122 L HN 0.576 nan 8.230 nan 0.000 0.421 123 T N 1.901 116.442 114.554 -0.023 0.000 2.815 123 T HA 0.312 4.644 4.350 -0.031 0.000 0.289 123 T C -0.137 174.551 174.700 -0.019 0.000 1.000 123 T CA -0.575 61.520 62.100 -0.009 0.000 0.958 123 T CB 0.837 69.709 68.868 0.007 0.000 0.944 123 T HN 0.656 nan 8.240 nan 0.000 0.442 124 E N 1.876 122.065 120.200 -0.019 0.000 2.403 124 E HA -0.280 4.051 4.350 -0.031 0.000 0.241 124 E C 1.090 177.667 176.600 -0.039 0.000 1.201 124 E CA 0.649 57.035 56.400 -0.024 0.000 0.721 124 E CB -1.553 28.137 29.700 -0.016 0.000 1.245 124 E HN 1.254 nan 8.360 nan 0.000 0.392 125 G N -0.638 108.132 108.800 -0.050 0.000 2.159 125 G HA2 -0.327 3.614 3.960 -0.031 0.000 0.256 125 G HA3 -0.327 3.614 3.960 -0.031 0.000 0.256 125 G C 0.106 174.949 174.900 -0.094 0.000 0.977 125 G CA 0.727 45.786 45.100 -0.069 0.000 0.652 125 G HN 0.123 nan 8.290 nan 0.000 0.531 126 K N 0.014 120.361 120.400 -0.088 0.000 2.259 126 K HA 0.615 4.916 4.320 -0.031 0.000 0.249 126 K C 0.405 176.921 176.600 -0.141 0.000 0.942 126 K CA -1.020 55.199 56.287 -0.114 0.000 0.816 126 K CB 1.839 34.304 32.500 -0.060 0.000 1.155 126 K HN 0.211 nan 8.250 nan 0.000 0.428 127 I N 2.288 122.694 120.570 -0.273 0.000 2.452 127 I HA -0.036 4.115 4.170 -0.031 0.000 0.287 127 I C 1.469 177.546 176.117 -0.066 0.000 1.079 127 I CA 0.229 61.348 61.300 -0.303 0.000 1.387 127 I CB 0.580 38.093 38.000 -0.812 0.000 1.404 127 I HN 0.696 nan 8.210 nan 0.000 0.522 128 T N 1.082 115.645 114.554 0.016 0.000 3.022 128 T HA 0.322 4.653 4.350 -0.031 0.000 0.250 128 T C 0.623 175.405 174.700 0.136 0.000 1.060 128 T CA -0.082 62.073 62.100 0.093 0.000 1.013 128 T CB 0.472 69.380 68.868 0.068 0.000 0.982 128 T HN 0.711 nan 8.240 nan 0.000 0.508 129 G N 0.163 109.045 108.800 0.138 0.000 2.755 129 G HA2 0.454 4.396 3.960 -0.031 0.000 0.297 129 G HA3 0.454 4.396 3.960 -0.031 0.000 0.297 129 G C -2.592 172.447 174.900 0.232 0.000 1.441 129 G CA -0.852 44.352 45.100 0.173 0.000 0.964 129 G HN 0.238 nan 8.290 nan 0.000 0.540 130 W N 2.969 124.287 121.300 0.031 0.000 3.036 130 W HA 0.709 5.355 4.660 -0.024 0.000 0.337 130 W C -1.190 175.328 176.519 -0.002 0.000 1.055 130 W CA -1.730 55.557 57.345 -0.097 0.000 1.248 130 W CB 1.232 30.713 29.460 0.035 0.000 1.335 130 W HN 0.515 nan 8.180 nan 0.000 0.446 131 R N 4.109 124.614 120.500 0.008 0.000 2.476 131 R HA 0.350 4.671 4.340 -0.031 0.000 0.305 131 R C -1.239 175.042 176.300 -0.031 0.000 0.965 131 R CA -0.834 55.186 56.100 -0.134 0.000 0.867 131 R CB 2.064 32.349 30.300 -0.025 0.000 1.176 131 R HN 0.180 nan 8.270 nan 0.000 0.447 132 D N 2.020 122.328 120.400 -0.152 0.000 2.217 132 D HA 0.240 4.861 4.640 -0.031 0.000 0.243 132 D C -0.966 175.396 176.300 0.103 0.000 1.054 132 D CA -0.133 53.962 54.000 0.159 0.000 0.838 132 D CB 1.199 42.134 40.800 0.224 0.000 1.162 132 D HN 0.274 nan 8.370 nan 0.000 0.472 133 Y N 2.638 123.031 120.300 0.156 0.000 2.341 133 Y HA 0.526 5.061 4.550 -0.026 0.000 0.337 133 Y C 0.083 176.111 175.900 0.213 0.000 1.014 133 Y CA -0.849 57.277 58.100 0.043 0.000 1.111 133 Y CB 0.818 39.302 38.460 0.039 0.000 1.194 133 Y HN 0.272 nan 8.280 nan 0.000 0.462 134 F N -1.106 118.937 119.950 0.155 0.000 2.900 134 F HA 0.428 4.929 4.527 -0.043 0.000 0.321 134 F C -1.937 173.926 175.800 0.105 0.000 1.160 134 F CA -1.571 56.508 58.000 0.132 0.000 0.890 134 F CB 1.078 40.148 39.000 0.117 0.000 1.334 134 F HN 0.239 nan 8.300 nan 0.000 0.459 135 D N 1.171 121.780 120.400 0.349 0.000 2.280 135 D HA 0.381 5.003 4.640 -0.031 0.000 0.243 135 D C 0.309 176.832 176.300 0.372 0.000 1.129 135 D CA -0.382 53.752 54.000 0.223 0.000 0.848 135 D CB 1.687 42.604 40.800 0.196 0.000 1.107 135 D HN 0.695 nan 8.370 nan 0.000 0.471 136 L N 4.773 126.123 121.223 0.211 0.000 2.162 136 L HA 0.180 4.501 4.340 -0.031 0.000 0.205 136 L C 2.121 179.088 176.870 0.161 0.000 1.086 136 L CA 1.290 56.306 54.840 0.293 0.000 0.778 136 L CB -0.423 41.709 42.059 0.121 0.000 0.928 136 L HN 0.513 nan 8.230 nan 0.000 0.446 137 R N -0.239 120.305 120.500 0.072 0.000 2.081 137 R HA -0.179 4.143 4.340 -0.031 0.000 0.235 137 R C 2.025 178.317 176.300 -0.012 0.000 1.131 137 R CA 1.901 58.007 56.100 0.010 0.000 0.960 137 R CB -0.217 30.086 30.300 0.004 0.000 0.856 137 R HN 0.493 nan 8.270 nan 0.000 0.436 138 E N -0.171 120.037 120.200 0.013 0.000 2.110 138 E HA -0.210 4.122 4.350 -0.031 0.000 0.193 138 E C 1.751 178.152 176.600 -0.332 0.000 0.988 138 E CA 1.219 57.574 56.400 -0.074 0.000 0.804 138 E CB -0.284 29.439 29.700 0.038 0.000 0.745 138 E HN 0.282 nan 8.360 nan 0.000 0.458 139 F N 2.473 122.105 119.950 -0.530 0.000 2.069 139 F HA -0.181 4.338 4.527 -0.013 0.000 0.298 139 F C 1.841 177.431 175.800 -0.349 0.000 1.113 139 F CA 1.677 59.265 58.000 -0.687 0.000 1.214 139 F CB -0.491 38.390 39.000 -0.199 0.000 0.978 139 F HN -0.067 nan 8.300 nan 0.000 0.474 140 E N 0.012 120.043 120.200 -0.281 0.000 2.085 140 E HA -0.252 4.079 4.350 -0.031 0.000 0.194 140 E C 2.115 178.597 176.600 -0.198 0.000 0.994 140 E CA 1.762 57.968 56.400 -0.323 0.000 0.801 140 E CB -0.307 29.266 29.700 -0.211 0.000 0.743 140 E HN 0.596 nan 8.360 nan 0.000 0.453 141 E N 0.297 120.411 120.200 -0.144 0.000 2.106 141 E HA -0.149 4.183 4.350 -0.031 0.000 0.192 141 E C 2.036 178.591 176.600 -0.075 0.000 0.984 141 E CA 0.808 57.154 56.400 -0.091 0.000 0.806 141 E CB -0.067 29.596 29.700 -0.061 0.000 0.750 141 E HN 0.216 nan 8.360 nan 0.000 0.458 142 A N 1.033 123.786 122.820 -0.112 0.000 1.969 142 A HA -0.102 4.199 4.320 -0.031 0.000 0.218 142 A C 2.319 179.921 177.584 0.031 0.000 1.169 142 A CA 1.449 53.473 52.037 -0.022 0.000 0.635 142 A CB -0.242 18.742 19.000 -0.026 0.000 0.810 142 A HN 0.239 nan 8.150 nan 0.000 0.445 143 V N -4.816 115.093 119.914 -0.008 0.000 3.578 143 V HA 0.244 4.345 4.120 -0.031 0.000 0.290 143 V C -0.178 175.894 176.094 -0.037 0.000 1.376 143 V CA 0.534 62.842 62.300 0.014 0.000 1.083 143 V CB -0.348 31.508 31.823 0.056 0.000 0.911 143 V HN 0.377 nan 8.190 nan 0.000 0.433 144 D N 0.257 120.619 120.400 -0.063 0.000 2.775 144 D HA -0.130 4.491 4.640 -0.031 0.000 0.235 144 D C -0.651 175.604 176.300 -0.076 0.000 1.120 144 D CA 1.256 55.222 54.000 -0.057 0.000 0.708 144 D CB -1.183 39.601 40.800 -0.026 0.000 1.084 144 D HN 0.543 nan 8.370 nan 0.000 0.434 145 L N 0.448 121.596 121.223 -0.125 0.000 2.476 145 L HA 0.468 4.789 4.340 -0.031 0.000 0.269 145 L C -2.413 174.362 176.870 -0.159 0.000 0.965 145 L CA -1.682 53.079 54.840 -0.131 0.000 0.845 145 L CB 1.965 43.933 42.059 -0.151 0.000 1.259 145 L HN -0.276 nan 8.230 nan 0.000 0.403 146 P HA 0.173 nan 4.420 nan 0.000 0.279 146 P C 0.245 177.476 177.300 -0.115 0.000 1.318 146 P CA -0.085 62.950 63.100 -0.109 0.000 0.819 146 P CB 0.635 32.290 31.700 -0.075 0.000 0.927 147 L N 3.149 124.286 121.223 -0.143 0.000 2.591 147 L HA 0.153 4.474 4.340 -0.031 0.000 0.228 147 L C 2.000 178.817 176.870 -0.088 0.000 1.133 147 L CA 0.313 55.072 54.840 -0.136 0.000 0.880 147 L CB -0.372 41.567 42.059 -0.201 0.000 1.033 147 L HN 0.260 nan 8.230 nan 0.000 0.450 148 R N 0.325 120.779 120.500 -0.077 0.000 2.334 148 R HA 0.324 4.645 4.340 -0.031 0.000 0.220 148 R C 0.563 176.828 176.300 -0.058 0.000 0.917 148 R CA 0.318 56.379 56.100 -0.065 0.000 1.073 148 R CB 0.499 30.763 30.300 -0.060 0.000 1.056 148 R HN 0.321 nan 8.270 nan 0.000 0.506 149 G N 0.000 108.765 108.800 -0.058 0.000 5.446 149 G HA2 0.000 3.941 3.960 -0.031 0.000 0.244 149 G HA3 0.000 3.941 3.960 -0.031 0.000 0.244 149 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925