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 2rft_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFFGAIAGFL EGGWEGMIAG WHGYTSHGAH GVAVAADLKS TQEAINKITK DATA SEQUENCE NLNSLSELEV KNLQRLSGAM DELHNEILEL DEKVDDLRAD TISSQIELAV DATA SEQUENCE LLSNEGIINS EDEHLLALER KLKKMLGPSA VDIGNGCFET KHKcNQTcLD DATA SEQUENCE RIAAGTFNAG EFSLPTFDS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.116 45.100 0.026 0.000 0.502 2 F N -0.170 119.803 119.950 0.037 0.000 2.269 2 F HA 0.199 4.726 4.527 0.000 0.000 0.301 2 F C 1.954 177.777 175.800 0.037 0.000 1.082 2 F CA 1.826 59.845 58.000 0.031 0.000 1.360 2 F CB -0.289 38.729 39.000 0.030 0.000 1.041 2 F HN 0.237 nan 8.300 nan 0.000 0.512 3 F N 1.848 121.152 119.950 -1.077 0.000 2.060 3 F HA 0.117 4.644 4.527 0.000 0.000 0.295 3 F C 2.611 178.171 175.800 -0.399 0.000 1.120 3 F CA 1.897 59.405 58.000 -0.821 0.000 1.205 3 F CB -0.988 37.519 39.000 -0.821 0.000 0.986 3 F HN 0.047 nan 8.300 nan 0.000 0.470 4 G N -0.455 108.255 108.800 -0.151 0.000 2.450 4 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 4 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 4 G C 1.743 176.658 174.900 0.026 0.000 1.130 4 G CA 0.860 45.900 45.100 -0.100 0.000 0.760 4 G HN 0.593 nan 8.290 nan 0.000 0.557 5 A N 0.673 123.480 122.820 -0.021 0.000 1.855 5 A HA 0.101 4.421 4.320 0.000 0.000 0.215 5 A C 2.403 179.975 177.584 -0.021 0.000 1.191 5 A CA 1.275 53.315 52.037 0.005 0.000 0.613 5 A CB -0.322 18.692 19.000 0.023 0.000 0.829 5 A HN 0.358 nan 8.150 nan 0.000 0.442 6 I N 0.046 120.567 120.570 -0.081 0.000 2.110 6 I HA -0.146 4.024 4.170 0.000 0.000 0.236 6 I C 1.824 177.864 176.117 -0.128 0.000 1.068 6 I CA 0.934 62.170 61.300 -0.107 0.000 1.333 6 I CB -0.333 37.576 38.000 -0.153 0.000 1.054 6 I HN 0.266 nan 8.210 nan 0.000 0.402 7 A N 1.846 124.528 122.820 -0.231 0.000 2.981 7 A HA 0.333 4.653 4.320 0.000 0.000 0.280 7 A C 1.159 178.818 177.584 0.125 0.000 1.743 7 A CA 0.086 52.056 52.037 -0.111 0.000 1.430 7 A CB -1.411 17.445 19.000 -0.240 0.000 1.085 7 A HN 0.514 nan 8.150 nan 0.000 0.597 8 G N 1.755 110.582 108.800 0.045 0.000 2.262 8 G HA2 -0.067 3.893 3.960 0.000 0.000 0.290 8 G HA3 -0.067 3.893 3.960 0.000 0.000 0.290 8 G C 0.033 174.990 174.900 0.096 0.000 0.553 8 G CA 0.167 45.302 45.100 0.057 0.000 2.010 8 G HN 0.464 nan 8.290 nan 0.000 0.519 9 F N -0.649 119.295 119.950 -0.010 0.000 2.390 9 F HA 0.420 4.948 4.527 0.000 0.000 0.307 9 F C 0.694 176.503 175.800 0.015 0.000 1.227 9 F CA -1.088 56.927 58.000 0.025 0.000 1.179 9 F CB 0.870 39.905 39.000 0.058 0.000 1.280 9 F HN 0.166 nan 8.300 nan 0.000 0.548 10 L N 1.765 123.118 121.223 0.218 0.000 2.260 10 L HA 0.324 4.664 4.340 0.000 0.000 0.289 10 L C -0.031 176.900 176.870 0.101 0.000 1.057 10 L CA -0.529 54.378 54.840 0.112 0.000 0.811 10 L CB 0.574 42.686 42.059 0.088 0.000 1.184 10 L HN 0.534 nan 8.230 nan 0.000 0.429 11 E N 3.782 124.009 120.200 0.045 0.000 2.053 11 E HA 0.384 4.734 4.350 0.000 0.000 0.297 11 E C -0.240 176.322 176.600 -0.064 0.000 1.173 11 E CA 0.076 56.480 56.400 0.006 0.000 1.219 11 E CB -0.527 29.173 29.700 0.000 0.000 1.103 11 E HN 0.746 nan 8.360 nan 0.000 0.476 12 G N 1.794 110.531 108.800 -0.105 0.000 2.730 12 G HA2 0.538 4.498 3.960 0.000 0.000 0.291 12 G HA3 0.538 4.498 3.960 0.000 0.000 0.291 12 G C -0.006 174.678 174.900 -0.359 0.000 1.456 12 G CA -0.455 44.464 45.100 -0.302 0.000 0.996 12 G HN 0.408 nan 8.290 nan 0.000 0.528 13 G N 0.380 109.003 108.800 -0.295 0.000 2.442 13 G HA2 0.385 4.345 3.960 0.000 0.000 0.249 13 G HA3 0.385 4.345 3.960 0.000 0.000 0.249 13 G C -0.645 174.052 174.900 -0.338 0.000 1.263 13 G CA -0.576 44.407 45.100 -0.196 0.000 0.846 13 G HN 0.597 nan 8.290 nan 0.000 0.555 14 W N 1.629 122.958 121.300 0.049 0.000 2.374 14 W HA 0.304 4.964 4.660 0.000 0.000 0.302 14 W C 0.403 176.943 176.519 0.034 0.000 0.942 14 W CA -0.713 56.659 57.345 0.046 0.000 1.666 14 W CB 0.756 30.250 29.460 0.057 0.000 1.593 14 W HN 0.501 nan 8.180 nan 0.000 0.412 15 E N 0.976 121.298 120.200 0.203 0.000 2.465 15 E HA 0.241 4.591 4.350 0.000 0.000 0.260 15 E C 1.041 177.743 176.600 0.171 0.000 0.980 15 E CA 1.411 57.896 56.400 0.141 0.000 0.927 15 E CB 0.911 30.662 29.700 0.085 0.000 0.934 15 E HN 0.778 nan 8.360 nan 0.000 0.459 16 G N 3.033 111.908 108.800 0.125 0.000 3.033 16 G HA2 -0.236 3.724 3.960 0.000 0.000 0.196 16 G HA3 -0.236 3.724 3.960 0.000 0.000 0.196 16 G C 0.412 175.358 174.900 0.077 0.000 1.078 16 G CA -0.095 45.065 45.100 0.099 0.000 0.805 16 G HN 0.574 nan 8.290 nan 0.000 0.472 17 M N 2.050 121.708 119.600 0.097 0.000 3.102 17 M HA 0.537 5.017 4.480 0.000 0.000 0.269 17 M C 1.173 177.516 176.300 0.071 0.000 1.551 17 M CA 0.046 55.389 55.300 0.071 0.000 1.629 17 M CB -0.359 32.288 32.600 0.077 0.000 1.324 17 M HN 0.201 nan 8.290 nan 0.000 0.509 18 I N 1.429 122.032 120.570 0.054 0.000 2.361 18 I HA -0.210 3.960 4.170 0.000 0.000 0.251 18 I C 2.332 178.480 176.117 0.050 0.000 1.133 18 I CA 1.196 62.526 61.300 0.051 0.000 1.413 18 I CB -0.308 37.715 38.000 0.037 0.000 1.073 18 I HN 0.891 nan 8.210 nan 0.000 0.424 19 A N 0.713 123.551 122.820 0.031 0.000 3.325 19 A HA 0.353 4.674 4.320 0.000 0.000 0.187 19 A C 1.494 179.077 177.584 -0.003 0.000 1.800 19 A CA 0.573 52.614 52.037 0.007 0.000 0.766 19 A CB -1.419 17.571 19.000 -0.017 0.000 1.206 19 A HN 0.309 nan 8.150 nan 0.000 0.449 20 G N -2.662 106.097 108.800 -0.067 0.000 2.771 20 G HA2 0.147 4.107 3.960 0.000 0.000 0.242 20 G HA3 0.147 4.107 3.960 0.000 0.000 0.242 20 G C 0.451 175.327 174.900 -0.040 0.000 1.233 20 G CA 0.191 45.185 45.100 -0.177 0.000 0.858 20 G HN 0.535 nan 8.290 nan 0.000 0.591 21 W N -0.963 120.109 121.300 -0.380 0.000 2.539 21 W HA 0.174 4.834 4.660 0.000 0.000 0.281 21 W C 0.787 177.042 176.519 -0.440 0.000 1.220 21 W CA 0.188 57.245 57.345 -0.481 0.000 1.332 21 W CB -0.685 28.335 29.460 -0.734 0.000 1.095 21 W HN 0.560 nan 8.180 nan 0.000 0.571 22 H N -1.978 117.165 119.070 0.122 0.000 2.637 22 H HA 0.745 5.301 4.556 0.000 0.000 0.363 22 H C 0.528 175.806 175.328 -0.084 0.000 1.131 22 H CA -0.221 55.850 56.048 0.039 0.000 1.183 22 H CB 1.976 31.753 29.762 0.025 0.000 1.637 22 H HN -0.047 nan 8.280 nan 0.000 0.531 23 G N 0.358 109.134 108.800 -0.041 0.000 2.529 23 G HA2 0.282 4.242 3.960 0.000 0.000 0.238 23 G HA3 0.282 4.242 3.960 0.000 0.000 0.238 23 G C -1.916 172.731 174.900 -0.421 0.000 1.207 23 G CA -0.864 44.030 45.100 -0.344 0.000 0.928 23 G HN 0.463 nan 8.290 nan 0.000 0.495 24 Y N 0.281 120.602 120.300 0.035 0.000 2.468 24 Y HA 0.642 5.192 4.550 0.000 0.000 0.342 24 Y C 0.998 176.835 175.900 -0.106 0.000 1.021 24 Y CA -0.275 57.824 58.100 -0.002 0.000 1.079 24 Y CB 2.435 40.878 38.460 -0.028 0.000 1.226 24 Y HN 0.712 nan 8.280 nan 0.000 0.460 25 T N -1.540 113.030 114.554 0.028 0.000 2.893 25 T HA 0.750 5.100 4.350 0.000 0.000 0.279 25 T C -0.473 174.161 174.700 -0.109 0.000 0.991 25 T CA -0.745 61.212 62.100 -0.239 0.000 0.950 25 T CB 1.663 70.306 68.868 -0.375 0.000 1.223 25 T HN 0.595 nan 8.240 nan 0.000 0.585 26 S N -0.170 115.361 115.700 -0.282 0.000 2.582 26 S HA 0.345 4.815 4.470 0.000 0.000 0.287 26 S C -2.056 172.433 174.600 -0.185 0.000 1.146 26 S CA -0.759 57.390 58.200 -0.084 0.000 0.941 26 S CB 0.456 63.616 63.200 -0.066 0.000 1.115 26 S HN 0.835 nan 8.310 nan 0.000 0.458 27 H N 2.669 121.752 119.070 0.023 0.000 2.658 27 H HA 0.663 5.219 4.556 0.000 0.000 0.337 27 H C 0.405 175.653 175.328 -0.133 0.000 1.009 27 H CA -0.506 55.478 56.048 -0.107 0.000 1.231 27 H CB 1.687 31.409 29.762 -0.067 0.000 1.508 27 H HN 0.942 nan 8.280 nan 0.000 0.517 28 G N 0.318 108.928 108.800 -0.318 0.000 2.428 28 G HA2 0.325 4.285 3.960 0.000 0.000 0.305 28 G HA3 0.325 4.285 3.960 0.000 0.000 0.305 28 G C 0.541 175.294 174.900 -0.246 0.000 1.260 28 G CA -0.085 44.912 45.100 -0.173 0.000 0.853 28 G HN 0.510 nan 8.290 nan 0.000 0.480 29 A N -0.178 122.604 122.820 -0.063 0.000 1.940 29 A HA -0.217 4.103 4.320 0.000 0.000 0.221 29 A C 2.020 179.578 177.584 -0.043 0.000 1.190 29 A CA 2.785 54.806 52.037 -0.027 0.000 0.647 29 A CB -1.379 17.642 19.000 0.035 0.000 0.821 29 A HN 1.314 nan 8.150 nan 0.000 0.457 30 H N -1.472 117.588 119.070 -0.017 0.000 2.543 30 H HA 0.261 4.817 4.556 0.000 0.000 0.286 30 H C 1.228 176.536 175.328 -0.033 0.000 1.037 30 H CA 1.488 57.522 56.048 -0.024 0.000 1.250 30 H CB -0.674 29.068 29.762 -0.034 0.000 1.373 30 H HN 0.909 nan 8.280 nan 0.000 0.580 31 G N 0.317 108.796 108.800 -0.536 0.000 2.846 31 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 31 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 31 G C -1.010 173.581 174.900 -0.515 0.000 1.285 31 G CA -0.026 44.860 45.100 -0.356 0.000 1.055 31 G HN 0.387 nan 8.290 nan 0.000 0.579 32 V N 1.756 121.481 119.914 -0.315 0.000 2.443 32 V HA 0.748 4.868 4.120 0.000 0.000 0.293 32 V C 0.709 176.660 176.094 -0.239 0.000 1.021 32 V CA 0.147 62.199 62.300 -0.413 0.000 0.848 32 V CB 0.877 32.464 31.823 -0.393 0.000 0.998 32 V HN 1.822 nan 8.190 nan 0.000 0.424 33 A N 4.711 127.438 122.820 -0.156 0.000 2.279 33 A HA 0.917 5.237 4.320 0.000 0.000 0.303 33 A C -0.709 176.701 177.584 -0.289 0.000 1.108 33 A CA -0.533 51.427 52.037 -0.128 0.000 0.830 33 A CB 1.591 20.545 19.000 -0.076 0.000 1.106 33 A HN 0.699 nan 8.150 nan 0.000 0.493 34 V N -0.022 119.768 119.914 -0.206 0.000 2.808 34 V HA 0.753 4.873 4.120 0.000 0.000 0.308 34 V C -0.047 175.993 176.094 -0.090 0.000 1.099 34 V CA 0.265 62.434 62.300 -0.218 0.000 0.920 34 V CB 1.774 33.468 31.823 -0.216 0.000 1.014 34 V HN 1.584 nan 8.190 nan 0.000 0.425 35 A N 3.489 126.281 122.820 -0.047 0.000 2.566 35 A HA 1.044 5.364 4.320 0.000 0.000 0.292 35 A C -0.936 176.653 177.584 0.008 0.000 1.112 35 A CA -0.211 51.835 52.037 0.014 0.000 0.707 35 A CB 2.104 21.152 19.000 0.080 0.000 1.302 35 A HN 1.739 nan 8.150 nan 0.000 0.409 36 A N 0.666 123.489 122.820 0.006 0.000 2.359 36 A HA 0.621 4.941 4.320 0.000 0.000 0.303 36 A C -1.048 176.515 177.584 -0.034 0.000 1.066 36 A CA -0.409 51.609 52.037 -0.032 0.000 0.730 36 A CB 0.892 19.876 19.000 -0.026 0.000 1.211 36 A HN 0.769 nan 8.150 nan 0.000 0.439 37 D N 2.776 123.125 120.400 -0.085 0.000 2.343 37 D HA 0.163 4.803 4.640 0.000 0.000 0.255 37 D C -0.475 175.803 176.300 -0.037 0.000 1.187 37 D CA 0.161 54.141 54.000 -0.033 0.000 0.875 37 D CB 0.728 41.483 40.800 -0.075 0.000 1.136 37 D HN 0.509 nan 8.370 nan 0.000 0.469 38 L N 5.101 126.312 121.223 -0.019 0.000 2.536 38 L HA 0.157 4.497 4.340 0.000 0.000 0.242 38 L C 1.376 178.227 176.870 -0.032 0.000 1.280 38 L CA 0.178 54.988 54.840 -0.049 0.000 1.221 38 L CB 0.050 42.086 42.059 -0.038 0.000 1.449 38 L HN 0.452 nan 8.230 nan 0.000 0.405 39 K N -1.543 118.841 120.400 -0.026 0.000 2.639 39 K HA -0.058 4.262 4.320 0.000 0.000 0.155 39 K C 1.711 178.329 176.600 0.030 0.000 2.086 39 K CA 0.353 56.639 56.287 -0.002 0.000 1.353 39 K CB 0.068 32.581 32.500 0.022 0.000 2.331 39 K HN 0.155 nan 8.250 nan 0.000 0.554 40 S N 0.608 116.356 115.700 0.079 0.000 2.382 40 S HA -0.111 4.359 4.470 0.000 0.000 0.228 40 S C 1.526 176.246 174.600 0.199 0.000 1.027 40 S CA 2.271 60.615 58.200 0.239 0.000 0.991 40 S CB -0.100 63.294 63.200 0.323 0.000 0.823 40 S HN 0.375 nan 8.310 nan 0.000 0.469 41 T N 0.661 115.159 114.554 -0.093 0.000 2.937 41 T HA 0.020 4.370 4.350 0.000 0.000 0.260 41 T C 1.866 176.263 174.700 -0.504 0.000 1.051 41 T CA 1.191 62.968 62.100 -0.538 0.000 1.141 41 T CB -0.288 68.121 68.868 -0.764 0.000 0.879 41 T HN 0.363 nan 8.240 nan 0.000 0.459 42 Q N 0.836 120.482 119.800 -0.256 0.000 2.311 42 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 42 Q C 2.033 177.985 176.000 -0.081 0.000 0.954 42 Q CA 1.041 56.742 55.803 -0.171 0.000 0.885 42 Q CB -0.046 28.630 28.738 -0.103 0.000 0.963 42 Q HN 0.265 nan 8.270 nan 0.000 0.471 43 E N -0.551 119.641 120.200 -0.014 0.000 2.112 43 E HA 0.037 4.387 4.350 0.000 0.000 0.190 43 E C 1.621 178.301 176.600 0.134 0.000 0.979 43 E CA 1.129 57.565 56.400 0.061 0.000 0.814 43 E CB -0.332 29.413 29.700 0.075 0.000 0.762 43 E HN 0.403 nan 8.360 nan 0.000 0.460 44 A N 0.548 123.475 122.820 0.179 0.000 1.877 44 A HA -0.134 4.186 4.320 0.000 0.000 0.216 44 A C 2.306 179.968 177.584 0.129 0.000 1.186 44 A CA 1.382 53.541 52.037 0.204 0.000 0.620 44 A CB -0.733 18.343 19.000 0.128 0.000 0.822 44 A HN 0.298 nan 8.150 nan 0.000 0.443 45 I N 0.187 120.698 120.570 -0.098 0.000 2.335 45 I HA -0.277 3.893 4.170 0.000 0.000 0.251 45 I C 2.056 178.206 176.117 0.055 0.000 1.129 45 I CA 1.157 62.462 61.300 0.008 0.000 1.402 45 I CB -0.423 37.503 38.000 -0.124 0.000 1.069 45 I HN 0.321 nan 8.210 nan 0.000 0.424 46 N N 1.066 119.785 118.700 0.032 0.000 2.109 46 N HA -0.118 4.622 4.740 0.000 0.000 0.188 46 N C 1.676 177.223 175.510 0.062 0.000 1.034 46 N CA 1.103 54.177 53.050 0.039 0.000 0.846 46 N CB -0.259 38.242 38.487 0.023 0.000 1.010 46 N HN 0.240 nan 8.380 nan 0.000 0.425 47 K N 0.751 121.201 120.400 0.083 0.000 2.032 47 K HA -0.166 4.154 4.320 0.000 0.000 0.218 47 K C 2.057 178.711 176.600 0.090 0.000 1.054 47 K CA 1.427 57.767 56.287 0.090 0.000 0.941 47 K CB -0.536 32.040 32.500 0.126 0.000 0.720 47 K HN 0.146 nan 8.250 nan 0.000 0.449 48 I N 0.899 121.542 120.570 0.121 0.000 2.145 48 I HA -0.350 3.820 4.170 0.000 0.000 0.244 48 I C 2.437 178.602 176.117 0.079 0.000 1.075 48 I CA 1.522 62.888 61.300 0.111 0.000 1.332 48 I CB -0.528 37.566 38.000 0.157 0.000 1.033 48 I HN 0.274 nan 8.210 nan 0.000 0.410 49 T N 0.265 114.864 114.554 0.075 0.000 2.684 49 T HA -0.231 4.119 4.350 0.000 0.000 0.267 49 T C 1.945 176.670 174.700 0.042 0.000 1.036 49 T CA 1.572 63.704 62.100 0.054 0.000 1.148 49 T CB -0.149 68.746 68.868 0.045 0.000 0.863 49 T HN 0.268 nan 8.240 nan 0.000 0.436 50 K N 0.928 121.352 120.400 0.041 0.000 2.026 50 K HA -0.071 4.249 4.320 0.000 0.000 0.208 50 K C 2.437 179.056 176.600 0.031 0.000 1.048 50 K CA 1.071 57.377 56.287 0.032 0.000 0.929 50 K CB -0.168 32.350 32.500 0.030 0.000 0.713 50 K HN 0.099 nan 8.250 nan 0.000 0.439 51 N N 1.267 119.989 118.700 0.038 0.000 2.091 51 N HA -0.212 4.528 4.740 0.000 0.000 0.193 51 N C 1.664 177.192 175.510 0.029 0.000 1.021 51 N CA 1.138 54.208 53.050 0.034 0.000 0.862 51 N CB -0.199 38.313 38.487 0.041 0.000 1.018 51 N HN 0.170 nan 8.380 nan 0.000 0.429 52 L N 0.835 122.077 121.223 0.032 0.000 2.042 52 L HA -0.196 4.144 4.340 0.000 0.000 0.210 52 L C 1.689 178.572 176.870 0.021 0.000 1.076 52 L CA 1.269 56.125 54.840 0.027 0.000 0.749 52 L CB -0.287 41.790 42.059 0.030 0.000 0.893 52 L HN 0.220 nan 8.230 nan 0.000 0.432 53 N N -0.929 117.784 118.700 0.022 0.000 2.171 53 N HA -0.174 4.566 4.740 0.000 0.000 0.184 53 N C 1.953 177.472 175.510 0.015 0.000 1.021 53 N CA 1.435 54.495 53.050 0.018 0.000 0.854 53 N CB -0.262 38.236 38.487 0.017 0.000 0.994 53 N HN 0.243 nan 8.380 nan 0.000 0.426 54 S N 1.179 116.888 115.700 0.016 0.000 2.353 54 S HA -0.016 4.454 4.470 0.000 0.000 0.222 54 S C 2.034 176.642 174.600 0.013 0.000 1.035 54 S CA 0.771 58.980 58.200 0.014 0.000 1.025 54 S CB -0.372 62.837 63.200 0.016 0.000 0.902 54 S HN 0.230 nan 8.310 nan 0.000 0.440 55 L N 1.049 122.280 121.223 0.014 0.000 2.187 55 L HA -0.057 4.283 4.340 0.000 0.000 0.213 55 L C 1.911 178.787 176.870 0.010 0.000 1.100 55 L CA 1.153 56.001 54.840 0.012 0.000 0.765 55 L CB -0.298 41.769 42.059 0.013 0.000 0.904 55 L HN 0.313 nan 8.230 nan 0.000 0.437 56 S N -1.357 114.350 115.700 0.011 0.000 2.577 56 S HA 0.024 4.495 4.470 0.000 0.000 0.219 56 S C 1.334 175.939 174.600 0.008 0.000 0.962 56 S CA -0.056 58.150 58.200 0.010 0.000 0.921 56 S CB 0.211 63.417 63.200 0.011 0.000 0.789 56 S HN 0.406 nan 8.310 nan 0.000 0.497 57 E N 0.788 120.993 120.200 0.008 0.000 2.140 57 E HA 0.103 4.453 4.350 0.000 0.000 0.191 57 E C 0.347 176.951 176.600 0.006 0.000 0.973 57 E CA -0.146 56.258 56.400 0.007 0.000 0.829 57 E CB 0.034 29.739 29.700 0.007 0.000 0.781 57 E HN 0.246 nan 8.360 nan 0.000 0.466 58 L N 2.946 124.172 121.223 0.006 0.000 2.771 58 L HA -0.112 4.228 4.340 0.000 0.000 0.278 58 L C -0.229 176.644 176.870 0.004 0.000 1.175 58 L CA 0.850 55.693 54.840 0.005 0.000 0.973 58 L CB 0.011 42.072 42.059 0.005 0.000 1.286 58 L HN -0.061 nan 8.230 nan 0.000 0.481 59 E N 4.127 124.329 120.200 0.003 0.000 2.204 59 E HA 0.522 4.872 4.350 0.000 0.000 0.276 59 E C -1.168 175.434 176.600 0.002 0.000 0.974 59 E CA -0.632 55.770 56.400 0.003 0.000 0.815 59 E CB 2.326 32.028 29.700 0.003 0.000 1.119 59 E HN 0.472 nan 8.360 nan 0.000 0.393 60 V N 3.529 123.444 119.914 0.002 0.000 2.733 60 V HA 0.157 4.277 4.120 0.000 0.000 0.306 60 V C -0.150 175.944 176.094 0.001 0.000 1.084 60 V CA -0.872 61.428 62.300 0.001 0.000 0.905 60 V CB 2.229 34.053 31.823 0.001 0.000 1.010 60 V HN 0.565 nan 8.190 nan 0.000 0.424 61 K N 3.157 123.557 120.400 0.000 0.000 2.494 61 K HA 0.039 4.359 4.320 0.000 0.000 0.273 61 K C 1.194 177.794 176.600 -0.000 0.000 0.970 61 K CA 0.090 56.376 56.287 -0.000 0.000 0.963 61 K CB 0.368 32.867 32.500 -0.001 0.000 0.913 61 K HN 0.645 nan 8.250 nan 0.000 0.502 62 N N 1.110 119.810 118.700 -0.000 0.000 2.043 62 N HA -0.184 4.556 4.740 0.000 0.000 0.193 62 N C 0.002 175.511 175.510 -0.000 0.000 1.037 62 N CA 0.912 53.962 53.050 0.000 0.000 0.851 62 N CB -0.206 38.281 38.487 -0.000 0.000 1.027 62 N HN 0.319 nan 8.380 nan 0.000 0.422 63 L N 0.651 121.873 121.223 -0.001 0.000 2.349 63 L HA -0.170 4.170 4.340 0.000 0.000 0.689 63 L C -0.967 175.902 176.870 -0.001 0.000 1.055 63 L CA 0.445 55.285 54.840 -0.001 0.000 1.394 63 L CB -1.010 41.048 42.059 -0.000 0.000 2.124 63 L HN 0.256 nan 8.230 nan 0.000 0.975 64 Q N 2.211 122.010 119.800 -0.001 0.000 3.017 64 Q HA 0.765 5.105 4.340 0.000 0.000 0.299 64 Q C -0.134 175.865 176.000 -0.001 0.000 1.046 64 Q CA -0.868 54.934 55.803 -0.001 0.000 0.821 64 Q CB 0.741 29.479 28.738 -0.001 0.000 1.481 64 Q HN 0.426 nan 8.270 nan 0.000 0.494 65 R N 0.182 120.682 120.500 -0.001 0.000 2.643 65 R HA 0.254 4.594 4.340 0.000 0.000 0.270 65 R C -0.434 175.863 176.300 -0.005 0.000 1.061 65 R CA -0.261 55.839 56.100 -0.000 0.000 1.107 65 R CB 0.222 30.523 30.300 0.002 0.000 0.999 65 R HN 0.458 nan 8.270 nan 0.000 0.460 66 L N 1.916 123.135 121.223 -0.007 0.000 2.410 66 L HA -0.009 4.331 4.340 0.000 0.000 0.273 66 L C 1.398 178.258 176.870 -0.017 0.000 1.144 66 L CA 0.178 55.008 54.840 -0.017 0.000 0.863 66 L CB 1.433 43.475 42.059 -0.027 0.000 1.140 66 L HN 0.770 nan 8.230 nan 0.000 0.463 67 S N 2.262 117.950 115.700 -0.020 0.000 2.368 67 S HA -0.090 4.380 4.470 0.000 0.000 0.224 67 S C 1.568 176.157 174.600 -0.018 0.000 1.029 67 S CA 1.306 59.497 58.200 -0.015 0.000 0.988 67 S CB -0.022 63.169 63.200 -0.014 0.000 0.838 67 S HN 0.943 nan 8.310 nan 0.000 0.462 68 G N 0.116 108.891 108.800 -0.042 0.000 3.088 68 G HA2 0.503 4.463 3.960 0.000 0.000 0.217 68 G HA3 0.503 4.463 3.960 0.000 0.000 0.217 68 G C 0.095 174.929 174.900 -0.109 0.000 1.159 68 G CA 0.219 45.282 45.100 -0.061 0.000 0.760 68 G HN 0.531 nan 8.290 nan 0.000 0.550 69 A N 1.312 124.083 122.820 -0.082 0.000 2.249 69 A HA 0.761 5.081 4.320 0.000 0.000 0.314 69 A C -0.087 177.557 177.584 0.099 0.000 1.290 69 A CA -0.398 51.596 52.037 -0.072 0.000 0.893 69 A CB 0.576 19.537 19.000 -0.066 0.000 1.165 69 A HN 0.110 nan 8.150 nan 0.000 0.530 70 M N 1.737 121.523 119.600 0.310 0.000 2.363 70 M HA 0.177 4.657 4.480 0.000 0.000 0.343 70 M C 0.557 176.924 176.300 0.112 0.000 1.165 70 M CA -0.536 54.876 55.300 0.187 0.000 1.046 70 M CB 1.058 33.761 32.600 0.173 0.000 1.648 70 M HN 0.877 nan 8.290 nan 0.000 0.452 71 D N 1.074 121.508 120.400 0.057 0.000 2.265 71 D HA -0.192 4.448 4.640 0.000 0.000 0.208 71 D C 1.377 177.687 176.300 0.017 0.000 0.977 71 D CA 1.503 55.523 54.000 0.034 0.000 0.871 71 D CB 0.564 41.377 40.800 0.022 0.000 0.925 71 D HN 0.618 nan 8.370 nan 0.000 0.485 72 E N -1.346 118.853 120.200 -0.001 0.000 2.485 72 E HA 0.136 4.486 4.350 0.000 0.000 0.213 72 E C 1.212 177.775 176.600 -0.062 0.000 0.923 72 E CA -0.017 56.369 56.400 -0.023 0.000 1.054 72 E CB 0.097 29.783 29.700 -0.023 0.000 1.077 72 E HN 0.227 nan 8.360 nan 0.000 0.509 73 L N -0.394 120.758 121.223 -0.118 0.000 2.408 73 L HA 0.279 4.619 4.340 0.000 0.000 0.215 73 L C 0.144 176.781 176.870 -0.388 0.000 1.081 73 L CA 1.156 55.824 54.840 -0.287 0.000 0.840 73 L CB 0.138 41.938 42.059 -0.432 0.000 1.002 73 L HN 0.083 nan 8.230 nan 0.000 0.468 74 H N -1.121 117.949 119.070 -0.000 0.000 2.534 74 H HA 0.326 4.882 4.556 0.000 0.000 0.250 74 H C 0.909 176.237 175.328 -0.000 0.000 1.256 74 H CA -0.142 55.906 56.048 -0.000 0.000 1.000 74 H CB -0.077 29.685 29.762 0.000 0.000 1.801 74 H HN 0.244 nan 8.280 nan 0.000 0.569 75 N N 1.000 119.739 118.700 0.064 0.000 2.270 75 N HA -0.145 4.595 4.740 0.000 0.000 0.181 75 N C 1.733 177.268 175.510 0.042 0.000 1.016 75 N CA 0.998 54.074 53.050 0.043 0.000 0.870 75 N CB 0.334 38.831 38.487 0.017 0.000 0.979 75 N HN 0.615 nan 8.380 nan 0.000 0.431 76 E N 1.880 122.106 120.200 0.044 0.000 2.150 76 E HA -0.129 4.221 4.350 0.000 0.000 0.193 76 E C 1.881 178.504 176.600 0.038 0.000 0.985 76 E CA 0.739 57.161 56.400 0.035 0.000 0.814 76 E CB -0.612 29.107 29.700 0.032 0.000 0.752 76 E HN 0.419 nan 8.360 nan 0.000 0.466 77 I N 0.990 121.593 120.570 0.056 0.000 2.193 77 I HA -0.204 3.967 4.170 0.000 0.000 0.240 77 I C 2.714 178.846 176.117 0.026 0.000 1.084 77 I CA 0.746 62.067 61.300 0.035 0.000 1.365 77 I CB -0.256 37.760 38.000 0.026 0.000 1.064 77 I HN -0.015 nan 8.210 nan 0.000 0.410 78 L N 0.450 121.698 121.223 0.041 0.000 2.081 78 L HA -0.269 4.071 4.340 0.000 0.000 0.212 78 L C 2.580 179.462 176.870 0.019 0.000 1.080 78 L CA 1.525 56.382 54.840 0.029 0.000 0.754 78 L CB -0.626 41.457 42.059 0.040 0.000 0.893 78 L HN 0.371 nan 8.230 nan 0.000 0.433 79 E N 0.453 120.665 120.200 0.020 0.000 2.051 79 E HA -0.276 4.074 4.350 0.000 0.000 0.192 79 E C 2.200 178.806 176.600 0.010 0.000 0.991 79 E CA 1.193 57.601 56.400 0.014 0.000 0.799 79 E CB -0.055 29.653 29.700 0.013 0.000 0.748 79 E HN 0.275 nan 8.360 nan 0.000 0.449 80 L N 1.474 122.703 121.223 0.010 0.000 2.191 80 L HA -0.151 4.189 4.340 0.000 0.000 0.212 80 L C 1.741 178.613 176.870 0.003 0.000 1.103 80 L CA 2.243 57.086 54.840 0.006 0.000 0.769 80 L CB -0.484 41.578 42.059 0.005 0.000 0.908 80 L HN 0.193 nan 8.230 nan 0.000 0.438 81 D N -1.058 119.344 120.400 0.003 0.000 2.149 81 D HA -0.203 4.438 4.640 0.000 0.000 0.201 81 D C 1.989 178.290 176.300 0.002 0.000 0.972 81 D CA 1.154 55.155 54.000 0.001 0.000 0.835 81 D CB 0.045 40.845 40.800 0.000 0.000 0.966 81 D HN 0.474 nan 8.370 nan 0.000 0.476 82 E N 0.117 120.320 120.200 0.005 0.000 2.085 82 E HA -0.237 4.113 4.350 0.000 0.000 0.194 82 E C 1.968 178.570 176.600 0.003 0.000 0.994 82 E CA 0.871 57.273 56.400 0.004 0.000 0.801 82 E CB -0.019 29.684 29.700 0.005 0.000 0.743 82 E HN 0.234 nan 8.360 nan 0.000 0.453 83 K N 0.612 121.013 120.400 0.003 0.000 2.026 83 K HA -0.144 4.176 4.320 0.000 0.000 0.208 83 K C 2.120 178.720 176.600 0.001 0.000 1.048 83 K CA 1.124 57.412 56.287 0.002 0.000 0.929 83 K CB -0.048 32.453 32.500 0.002 0.000 0.713 83 K HN -0.032 nan 8.250 nan 0.000 0.439 84 V N 2.222 122.136 119.914 0.000 0.000 2.255 84 V HA -0.289 3.831 4.120 0.000 0.000 0.247 84 V C 1.725 177.819 176.094 -0.000 0.000 1.051 84 V CA 2.274 64.573 62.300 -0.001 0.000 1.018 84 V CB -0.537 31.285 31.823 -0.002 0.000 0.641 84 V HN 0.427 nan 8.190 nan 0.000 0.445 85 D N -0.037 120.363 120.400 -0.000 0.000 2.116 85 D HA -0.178 4.462 4.640 0.000 0.000 0.193 85 D C 1.933 178.233 176.300 0.000 0.000 0.998 85 D CA 1.585 55.585 54.000 0.000 0.000 0.836 85 D CB -0.456 40.344 40.800 0.001 0.000 0.951 85 D HN 0.450 nan 8.370 nan 0.000 0.449 86 D N 0.057 120.457 120.400 0.001 0.000 2.097 86 D HA -0.088 4.552 4.640 0.000 0.000 0.195 86 D C 2.377 178.677 176.300 0.000 0.000 0.989 86 D CA 0.479 54.479 54.000 0.001 0.000 0.827 86 D CB -0.328 40.472 40.800 0.001 0.000 0.966 86 D HN 0.244 nan 8.370 nan 0.000 0.456 87 L N 0.315 121.538 121.223 0.000 0.000 2.093 87 L HA -0.097 4.243 4.340 0.000 0.000 0.208 87 L C 2.627 179.496 176.870 -0.000 0.000 1.085 87 L CA 0.636 55.476 54.840 -0.000 0.000 0.755 87 L CB -0.293 41.766 42.059 -0.000 0.000 0.904 87 L HN -0.067 nan 8.230 nan 0.000 0.435 88 R N 0.840 121.340 120.500 -0.000 0.000 2.075 88 R HA -0.152 4.188 4.340 0.000 0.000 0.230 88 R C 2.328 178.628 176.300 -0.000 0.000 1.140 88 R CA 1.886 57.985 56.100 -0.001 0.000 0.928 88 R CB -0.766 29.534 30.300 -0.001 0.000 0.834 88 R HN 0.323 nan 8.270 nan 0.000 0.429 89 A N 1.471 124.291 122.820 -0.000 0.000 1.940 89 A HA -0.266 4.054 4.320 0.000 0.000 0.221 89 A C 2.071 179.655 177.584 -0.000 0.000 1.190 89 A CA 2.253 54.290 52.037 0.000 0.000 0.647 89 A CB -0.865 18.136 19.000 0.000 0.000 0.821 89 A HN 0.569 nan 8.150 nan 0.000 0.457 90 D N -1.576 118.824 120.400 -0.000 0.000 2.097 90 D HA -0.106 4.534 4.640 0.000 0.000 0.197 90 D C 1.958 178.258 176.300 -0.001 0.000 0.984 90 D CA 1.860 55.860 54.000 -0.000 0.000 0.826 90 D CB -0.040 40.759 40.800 -0.001 0.000 0.973 90 D HN 0.401 nan 8.370 nan 0.000 0.460 91 T N 1.002 115.555 114.554 -0.001 0.000 2.652 91 T HA -0.151 4.199 4.350 0.000 0.000 0.267 91 T C 2.066 176.766 174.700 -0.000 0.000 1.039 91 T CA 0.836 62.936 62.100 -0.001 0.000 1.153 91 T CB -0.148 68.719 68.868 -0.001 0.000 0.863 91 T HN 0.069 nan 8.240 nan 0.000 0.428 92 I N 1.039 121.609 120.570 -0.000 0.000 2.252 92 I HA -0.109 4.061 4.170 0.000 0.000 0.245 92 I C 2.684 178.802 176.117 0.000 0.000 1.102 92 I CA 0.909 62.209 61.300 0.000 0.000 1.385 92 I CB -0.770 37.231 38.000 0.001 0.000 1.064 92 I HN 0.169 nan 8.210 nan 0.000 0.414 93 S N -0.257 115.443 115.700 0.000 0.000 2.365 93 S HA -0.261 4.209 4.470 0.000 0.000 0.225 93 S C 2.417 177.017 174.600 -0.000 0.000 1.039 93 S CA 2.231 60.431 58.200 0.000 0.000 1.033 93 S CB -0.561 62.639 63.200 -0.000 0.000 0.887 93 S HN 0.617 nan 8.310 nan 0.000 0.447 94 S N 0.231 115.931 115.700 -0.001 0.000 2.383 94 S HA -0.146 4.324 4.470 0.000 0.000 0.227 94 S C 2.089 176.689 174.600 -0.001 0.000 1.026 94 S CA 1.499 59.699 58.200 -0.001 0.000 0.981 94 S CB -0.750 62.450 63.200 -0.001 0.000 0.818 94 S HN 0.738 nan 8.310 nan 0.000 0.472 95 Q N 0.124 119.924 119.800 -0.000 0.000 2.084 95 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 95 Q C 2.097 178.098 176.000 0.001 0.000 0.978 95 Q CA 1.641 57.444 55.803 0.000 0.000 0.844 95 Q CB -0.186 28.553 28.738 0.001 0.000 0.898 95 Q HN 0.578 nan 8.270 nan 0.000 0.426 96 I N 1.177 121.748 120.570 0.001 0.000 2.179 96 I HA -0.255 3.915 4.170 0.000 0.000 0.242 96 I C 2.120 178.238 176.117 0.002 0.000 1.088 96 I CA 1.514 62.815 61.300 0.002 0.000 1.357 96 I CB -1.185 36.816 38.000 0.002 0.000 1.051 96 I HN 0.351 nan 8.210 nan 0.000 0.409 97 E N 0.463 120.664 120.200 0.001 0.000 2.130 97 E HA -0.278 4.072 4.350 0.000 0.000 0.196 97 E C 2.162 178.762 176.600 -0.000 0.000 0.998 97 E CA 1.297 57.697 56.400 -0.000 0.000 0.806 97 E CB -0.173 29.526 29.700 -0.001 0.000 0.738 97 E HN 0.268 nan 8.360 nan 0.000 0.459 98 L N 0.420 121.643 121.223 0.000 0.000 2.072 98 L HA -0.045 4.295 4.340 0.000 0.000 0.205 98 L C 2.160 179.031 176.870 0.002 0.000 1.079 98 L CA 1.782 56.622 54.840 0.000 0.000 0.752 98 L CB -0.487 41.572 42.059 -0.000 0.000 0.906 98 L HN 0.020 nan 8.230 nan 0.000 0.436 99 A N -0.976 121.846 122.820 0.003 0.000 1.865 99 A HA -0.187 4.133 4.320 0.000 0.000 0.217 99 A C 2.305 179.893 177.584 0.006 0.000 1.191 99 A CA 2.217 54.257 52.037 0.005 0.000 0.623 99 A CB -1.231 17.772 19.000 0.005 0.000 0.826 99 A HN 0.283 nan 8.150 nan 0.000 0.444 100 V N -0.401 119.516 119.914 0.005 0.000 2.343 100 V HA -0.230 3.890 4.120 0.000 0.000 0.247 100 V C 2.503 178.600 176.094 0.004 0.000 1.051 100 V CA 2.003 64.306 62.300 0.005 0.000 1.036 100 V CB -0.688 31.137 31.823 0.003 0.000 0.654 100 V HN 0.608 nan 8.190 nan 0.000 0.451 101 L N -0.348 120.876 121.223 0.002 0.000 1.971 101 L HA -0.211 4.129 4.340 0.000 0.000 0.215 101 L C 2.242 179.115 176.870 0.004 0.000 1.072 101 L CA 2.072 56.913 54.840 0.001 0.000 0.758 101 L CB -0.554 41.505 42.059 -0.001 0.000 0.889 101 L HN 0.209 nan 8.230 nan 0.000 0.433 102 L N -1.347 119.879 121.223 0.005 0.000 2.043 102 L HA -0.268 4.072 4.340 0.000 0.000 0.212 102 L C 2.680 179.557 176.870 0.012 0.000 1.075 102 L CA 1.575 56.420 54.840 0.008 0.000 0.752 102 L CB -0.809 41.254 42.059 0.007 0.000 0.891 102 L HN 0.321 nan 8.230 nan 0.000 0.432 103 S N -0.236 115.471 115.700 0.013 0.000 2.359 103 S HA -0.207 4.263 4.470 0.000 0.000 0.222 103 S C 1.830 176.441 174.600 0.019 0.000 1.038 103 S CA 1.649 59.860 58.200 0.018 0.000 1.051 103 S CB -0.248 62.962 63.200 0.017 0.000 0.944 103 S HN 0.435 nan 8.310 nan 0.000 0.433 104 N N 1.123 119.830 118.700 0.012 0.000 2.018 104 N HA -0.119 4.621 4.740 0.000 0.000 0.196 104 N C 1.788 177.305 175.510 0.012 0.000 1.043 104 N CA 1.088 54.142 53.050 0.007 0.000 0.856 104 N CB -0.762 37.724 38.487 -0.001 0.000 1.042 104 N HN 0.394 nan 8.380 nan 0.000 0.423 105 E N 0.572 120.779 120.200 0.012 0.000 2.086 105 E HA -0.161 4.189 4.350 0.000 0.000 0.200 105 E C 1.894 178.511 176.600 0.028 0.000 1.012 105 E CA 1.434 57.845 56.400 0.018 0.000 0.812 105 E CB -0.575 29.134 29.700 0.015 0.000 0.743 105 E HN 0.438 nan 8.360 nan 0.000 0.453 106 G N 1.203 110.020 108.800 0.029 0.000 2.459 106 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 106 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 106 G C 1.832 176.760 174.900 0.048 0.000 1.183 106 G CA 1.060 46.182 45.100 0.037 0.000 0.776 106 G HN 0.262 nan 8.290 nan 0.000 0.552 107 I N 0.730 121.328 120.570 0.047 0.000 2.163 107 I HA -0.193 3.977 4.170 0.000 0.000 0.243 107 I C 2.641 178.788 176.117 0.050 0.000 1.085 107 I CA 0.709 62.046 61.300 0.062 0.000 1.347 107 I CB -0.225 37.804 38.000 0.048 0.000 1.044 107 I HN 0.092 nan 8.210 nan 0.000 0.408 108 I N 0.847 121.432 120.570 0.024 0.000 2.113 108 I HA -0.289 3.882 4.170 0.000 0.000 0.238 108 I C 2.226 178.361 176.117 0.029 0.000 1.070 108 I CA 1.685 62.993 61.300 0.013 0.000 1.332 108 I CB -1.778 36.224 38.000 0.004 0.000 1.044 108 I HN 0.298 nan 8.210 nan 0.000 0.402 109 N N 1.128 119.853 118.700 0.042 0.000 2.258 109 N HA -0.166 4.574 4.740 0.000 0.000 0.187 109 N C 2.021 177.550 175.510 0.031 0.000 1.012 109 N CA 1.585 54.666 53.050 0.051 0.000 0.870 109 N CB -0.413 38.120 38.487 0.076 0.000 0.977 109 N HN 0.506 nan 8.380 nan 0.000 0.434 110 S N 0.954 116.686 115.700 0.054 0.000 2.400 110 S HA -0.228 4.242 4.470 0.000 0.000 0.232 110 S C 1.763 176.435 174.600 0.119 0.000 1.025 110 S CA 1.349 59.601 58.200 0.087 0.000 0.993 110 S CB -0.418 62.880 63.200 0.163 0.000 0.808 110 S HN 0.611 nan 8.310 nan 0.000 0.478 111 E N 1.698 121.936 120.200 0.064 0.000 2.086 111 E HA -0.302 4.048 4.350 0.000 0.000 0.200 111 E C 1.430 177.993 176.600 -0.063 0.000 1.012 111 E CA 1.772 58.163 56.400 -0.016 0.000 0.812 111 E CB -0.755 28.948 29.700 0.003 0.000 0.743 111 E HN 0.536 nan 8.360 nan 0.000 0.453 112 D N 0.595 120.928 120.400 -0.112 0.000 2.263 112 D HA -0.121 4.519 4.640 0.000 0.000 0.208 112 D C 1.784 177.919 176.300 -0.276 0.000 0.971 112 D CA 0.869 54.722 54.000 -0.246 0.000 0.867 112 D CB 0.025 40.624 40.800 -0.334 0.000 0.929 112 D HN 0.434 nan 8.370 nan 0.000 0.492 113 E N -0.199 119.887 120.200 -0.190 0.000 2.072 113 E HA -0.115 4.235 4.350 0.000 0.000 0.190 113 E C 2.026 178.529 176.600 -0.162 0.000 0.982 113 E CA 0.435 56.717 56.400 -0.197 0.000 0.803 113 E CB -0.004 29.595 29.700 -0.169 0.000 0.755 113 E HN 0.509 nan 8.360 nan 0.000 0.453 114 H N 0.392 119.338 119.070 -0.207 0.000 2.319 114 H HA -0.154 4.402 4.556 0.000 0.000 0.299 114 H C 2.352 177.580 175.328 -0.167 0.000 1.092 114 H CA 1.103 57.005 56.048 -0.243 0.000 1.302 114 H CB -0.035 29.394 29.762 -0.554 0.000 1.373 114 H HN 0.084 nan 8.280 nan 0.000 0.497 115 L N 0.421 121.634 121.223 -0.017 0.000 2.042 115 L HA -0.183 4.157 4.340 0.000 0.000 0.210 115 L C 2.395 179.338 176.870 0.122 0.000 1.076 115 L CA 1.021 55.902 54.840 0.069 0.000 0.749 115 L CB -0.595 41.507 42.059 0.071 0.000 0.893 115 L HN 0.148 nan 8.230 nan 0.000 0.432 116 L N -1.278 119.956 121.223 0.018 0.000 2.156 116 L HA -0.038 4.302 4.340 0.000 0.000 0.208 116 L C 2.493 179.396 176.870 0.053 0.000 1.095 116 L CA 1.787 56.653 54.840 0.044 0.000 0.770 116 L CB -1.359 40.629 42.059 -0.118 0.000 0.914 116 L HN 0.266 nan 8.230 nan 0.000 0.439 117 A N -1.040 121.780 122.820 -0.001 0.000 1.841 117 A HA -0.156 4.164 4.320 0.000 0.000 0.214 117 A C 2.096 179.728 177.584 0.080 0.000 1.195 117 A CA 1.264 53.306 52.037 0.007 0.000 0.611 117 A CB -0.841 18.117 19.000 -0.069 0.000 0.835 117 A HN 0.272 nan 8.150 nan 0.000 0.443 118 L N 0.387 121.667 121.223 0.094 0.000 2.064 118 L HA -0.250 4.090 4.340 0.000 0.000 0.216 118 L C 2.415 179.471 176.870 0.310 0.000 1.077 118 L CA 2.423 57.366 54.840 0.172 0.000 0.766 118 L CB -1.159 40.931 42.059 0.051 0.000 0.890 118 L HN 0.699 nan 8.230 nan 0.000 0.435 119 E N -0.829 119.545 120.200 0.290 0.000 2.153 119 E HA -0.216 4.134 4.350 0.000 0.000 0.194 119 E C 2.294 179.074 176.600 0.301 0.000 0.988 119 E CA 0.909 57.531 56.400 0.370 0.000 0.811 119 E CB 0.098 30.016 29.700 0.363 0.000 0.746 119 E HN 0.452 nan 8.360 nan 0.000 0.466 120 R N 0.307 120.928 120.500 0.202 0.000 2.093 120 R HA -0.070 4.271 4.340 0.000 0.000 0.224 120 R C 2.515 178.868 176.300 0.087 0.000 1.101 120 R CA 1.262 57.446 56.100 0.140 0.000 0.979 120 R CB -0.180 30.176 30.300 0.094 0.000 0.877 120 R HN 0.049 nan 8.270 nan 0.000 0.441 121 K N 0.960 121.420 120.400 0.101 0.000 2.074 121 K HA -0.203 4.118 4.320 0.000 0.000 0.209 121 K C 1.962 178.569 176.600 0.011 0.000 1.048 121 K CA 1.308 57.644 56.287 0.082 0.000 0.926 121 K CB -0.112 32.475 32.500 0.145 0.000 0.713 121 K HN 0.025 nan 8.250 nan 0.000 0.444 122 L N 1.741 122.947 121.223 -0.029 0.000 2.005 122 L HA -0.105 4.235 4.340 0.000 0.000 0.207 122 L C 2.316 178.923 176.870 -0.438 0.000 1.072 122 L CA 1.883 56.552 54.840 -0.285 0.000 0.744 122 L CB -0.706 41.176 42.059 -0.294 0.000 0.895 122 L HN 0.166 nan 8.230 nan 0.000 0.433 123 K N -0.361 119.765 120.400 -0.455 0.000 2.089 123 K HA -0.308 4.012 4.320 0.000 0.000 0.210 123 K C 2.306 178.870 176.600 -0.060 0.000 1.048 123 K CA 2.182 58.240 56.287 -0.381 0.000 0.926 123 K CB -0.190 32.363 32.500 0.089 0.000 0.714 123 K HN 0.355 nan 8.250 nan 0.000 0.448 124 K N 0.770 121.181 120.400 0.018 0.000 1.985 124 K HA -0.178 4.142 4.320 0.000 0.000 0.210 124 K C 2.238 178.962 176.600 0.206 0.000 1.047 124 K CA 2.013 58.395 56.287 0.159 0.000 0.932 124 K CB -0.183 32.370 32.500 0.088 0.000 0.716 124 K HN 0.329 nan 8.250 nan 0.000 0.439 125 M N -0.040 119.609 119.600 0.082 0.000 2.562 125 M HA 0.026 4.506 4.480 0.000 0.000 0.257 125 M C 1.281 177.696 176.300 0.192 0.000 1.099 125 M CA 1.129 56.512 55.300 0.139 0.000 1.099 125 M CB -0.025 32.665 32.600 0.150 0.000 1.427 125 M HN 0.046 nan 8.290 nan 0.000 0.489 126 L N 1.347 122.582 121.223 0.020 0.000 2.395 126 L HA 0.266 4.606 4.340 0.000 0.000 0.218 126 L C 1.185 178.058 176.870 0.006 0.000 1.130 126 L CA 0.575 55.437 54.840 0.037 0.000 0.826 126 L CB -1.037 40.910 42.059 -0.186 0.000 0.941 126 L HN 0.722 nan 8.230 nan 0.000 0.451 127 G N 0.346 109.116 108.800 -0.051 0.000 2.757 127 G HA2 -0.195 3.765 3.960 0.000 0.000 0.638 127 G HA3 -0.195 3.765 3.960 0.000 0.000 0.638 127 G C -2.226 172.521 174.900 -0.255 0.000 1.344 127 G CA -0.260 44.627 45.100 -0.355 0.000 0.855 127 G HN 0.026 nan 8.290 nan 0.000 0.537 128 P HA 0.026 nan 4.420 nan 0.000 0.236 128 P C 1.768 179.068 177.300 0.000 0.000 1.177 128 P CA 1.804 64.868 63.100 -0.060 0.000 0.773 128 P CB -0.004 31.642 31.700 -0.090 0.000 0.878 129 S N -0.933 114.736 115.700 -0.051 0.000 2.489 129 S HA 0.162 4.632 4.470 0.000 0.000 0.228 129 S C 1.227 175.860 174.600 0.055 0.000 0.995 129 S CA 0.083 58.284 58.200 0.001 0.000 0.934 129 S CB -0.873 62.315 63.200 -0.021 0.000 0.771 129 S HN 0.173 nan 8.310 nan 0.000 0.522 130 A N 1.032 123.901 122.820 0.081 0.000 2.327 130 A HA 0.628 4.948 4.320 0.000 0.000 0.255 130 A C -0.243 177.453 177.584 0.187 0.000 1.099 130 A CA -0.416 51.709 52.037 0.146 0.000 0.801 130 A CB 0.490 19.585 19.000 0.158 0.000 1.062 130 A HN 0.512 nan 8.150 nan 0.000 0.496 131 V N 1.889 121.933 119.914 0.216 0.000 2.482 131 V HA 0.210 4.330 4.120 0.000 0.000 0.295 131 V C -0.544 175.609 176.094 0.099 0.000 1.026 131 V CA -0.732 61.657 62.300 0.147 0.000 0.856 131 V CB 1.543 33.405 31.823 0.066 0.000 1.001 131 V HN 0.971 nan 8.190 nan 0.000 0.424 132 D N 3.957 124.379 120.400 0.036 0.000 2.348 132 D HA 0.264 4.904 4.640 0.000 0.000 0.253 132 D C 0.835 176.974 176.300 -0.268 0.000 1.161 132 D CA 0.057 53.850 54.000 -0.345 0.000 0.876 132 D CB 1.496 42.209 40.800 -0.144 0.000 1.160 132 D HN 0.464 nan 8.370 nan 0.000 0.459 133 I N 2.271 122.618 120.570 -0.372 0.000 2.494 133 I HA 0.075 4.245 4.170 0.000 0.000 0.250 133 I C 1.920 177.920 176.117 -0.195 0.000 1.112 133 I CA 0.757 61.919 61.300 -0.231 0.000 1.438 133 I CB 0.005 37.866 38.000 -0.231 0.000 1.111 133 I HN 0.717 nan 8.210 nan 0.000 0.431 134 G N 0.403 109.056 108.800 -0.245 0.000 2.428 134 G HA2 -0.239 3.721 3.960 0.000 0.000 0.199 134 G HA3 -0.239 3.721 3.960 0.000 0.000 0.199 134 G C 0.868 175.627 174.900 -0.235 0.000 1.005 134 G CA 0.069 45.073 45.100 -0.160 0.000 0.671 134 G HN 0.143 nan 8.290 nan 0.000 0.485 135 N N 1.639 120.142 118.700 -0.328 0.000 2.417 135 N HA 0.012 4.752 4.740 0.000 0.000 0.187 135 N C 1.958 176.915 175.510 -0.921 0.000 1.027 135 N CA 2.365 55.115 53.050 -0.501 0.000 0.891 135 N CB -0.399 37.881 38.487 -0.346 0.000 0.956 135 N HN 1.685 nan 8.380 nan 0.000 0.442 136 G N -0.911 107.499 108.800 -0.650 0.000 2.132 136 G HA2 -0.241 3.719 3.960 0.000 0.000 0.234 136 G HA3 -0.241 3.719 3.960 0.000 0.000 0.234 136 G C -0.065 174.718 174.900 -0.195 0.000 0.989 136 G CA 0.225 45.076 45.100 -0.414 0.000 0.676 136 G HN 0.390 nan 8.290 nan 0.000 0.522 137 C N -0.991 118.102 119.300 -0.346 0.000 2.848 137 C HA 0.913 5.373 4.460 0.000 0.000 0.317 137 C C -0.546 174.160 174.990 -0.473 0.000 1.260 137 C CA -0.966 57.936 59.018 -0.194 0.000 1.656 137 C CB 1.475 29.119 27.740 -0.159 0.000 2.174 137 C HN 0.320 nan 8.230 nan 0.000 0.479 138 F N 0.784 120.712 119.950 -0.037 0.000 2.547 138 F HA 0.449 4.976 4.527 0.000 0.000 0.316 138 F C 0.018 175.794 175.800 -0.040 0.000 1.121 138 F CA -0.476 57.507 58.000 -0.030 0.000 0.911 138 F CB 1.270 40.257 39.000 -0.021 0.000 1.179 138 F HN 0.424 nan 8.300 nan 0.000 0.443 139 E N 1.991 122.254 120.200 0.105 0.000 2.152 139 E HA 0.340 4.690 4.350 0.000 0.000 0.285 139 E C -0.339 176.312 176.600 0.085 0.000 1.043 139 E CA -0.154 56.280 56.400 0.057 0.000 0.839 139 E CB 0.720 30.433 29.700 0.021 0.000 1.069 139 E HN 0.594 nan 8.360 nan 0.000 0.399 140 T N 1.419 115.993 114.554 0.033 0.000 2.945 140 T HA 0.399 4.749 4.350 0.000 0.000 0.286 140 T C 0.662 175.383 174.700 0.035 0.000 1.025 140 T CA -0.936 61.187 62.100 0.038 0.000 1.039 140 T CB 1.320 70.131 68.868 -0.095 0.000 1.068 140 T HN 0.209 nan 8.240 nan 0.000 0.497 141 K N 1.230 121.704 120.400 0.123 0.000 2.458 141 K HA 0.075 4.395 4.320 0.000 0.000 0.194 141 K C 0.523 177.200 176.600 0.128 0.000 1.024 141 K CA 0.058 56.404 56.287 0.098 0.000 1.108 141 K CB -0.341 32.210 32.500 0.085 0.000 0.846 141 K HN 0.861 nan 8.250 nan 0.000 0.518 142 H N -1.641 117.383 119.070 -0.076 0.000 2.985 142 H HA 0.393 4.949 4.556 0.000 0.000 0.360 142 H C -0.939 174.300 175.328 -0.147 0.000 1.221 142 H CA -0.902 55.067 56.048 -0.132 0.000 1.121 142 H CB 0.832 30.418 29.762 -0.295 0.000 1.854 142 H HN -0.285 nan 8.280 nan 0.000 0.551 143 K N 0.504 120.783 120.400 -0.201 0.000 2.237 143 K HA 0.387 4.707 4.320 0.000 0.000 0.270 143 K C -0.632 175.762 176.600 -0.343 0.000 1.015 143 K CA -0.395 55.778 56.287 -0.190 0.000 0.949 143 K CB 0.883 33.380 32.500 -0.004 0.000 0.976 143 K HN 0.516 nan 8.250 nan 0.000 0.472 144 c N 4.444 122.871 118.600 -0.288 0.000 2.978 144 c HA 0.237 4.807 4.570 0.000 0.000 0.274 144 c C -0.338 173.478 174.090 -0.457 0.000 1.087 144 c CA -0.942 55.201 56.329 -0.310 0.000 1.453 144 c CB -1.384 40.916 42.510 -0.351 0.000 1.838 144 c HN 0.981 nan 8.230 nan 0.000 0.470 145 N N 2.738 121.179 118.700 -0.432 0.000 2.366 145 N HA 0.112 4.852 4.740 0.000 0.000 0.277 145 N C 0.971 176.282 175.510 -0.332 0.000 1.275 145 N CA -0.082 52.591 53.050 -0.628 0.000 0.964 145 N CB 0.312 38.603 38.487 -0.327 0.000 1.167 145 N HN 0.587 nan 8.380 nan 0.000 0.568 146 Q N -0.637 119.021 119.800 -0.238 0.000 2.152 146 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 146 Q C 1.352 177.314 176.000 -0.064 0.000 0.985 146 Q CA 2.468 58.199 55.803 -0.120 0.000 0.863 146 Q CB -0.770 27.928 28.738 -0.067 0.000 0.904 146 Q HN 0.812 nan 8.270 nan 0.000 0.422 147 T N -0.961 113.572 114.554 -0.036 0.000 2.812 147 T HA -0.150 4.201 4.350 0.000 0.000 0.264 147 T C 1.919 176.651 174.700 0.054 0.000 1.042 147 T CA 1.043 63.152 62.100 0.015 0.000 1.140 147 T CB -0.888 67.998 68.868 0.031 0.000 0.870 147 T HN 0.569 nan 8.240 nan 0.000 0.445 148 c N 1.458 120.098 118.600 0.068 0.000 2.432 148 c HA -0.000 4.570 4.570 0.000 0.000 0.277 148 c C 2.531 176.599 174.090 -0.037 0.000 1.249 148 c CA 0.511 56.915 56.329 0.125 0.000 1.725 148 c CB -1.471 41.107 42.510 0.114 0.000 2.028 148 c HN 0.459 nan 8.230 nan 0.000 0.477 149 L N 1.492 122.649 121.223 -0.111 0.000 2.017 149 L HA -0.054 4.286 4.340 0.000 0.000 0.208 149 L C 2.111 178.941 176.870 -0.067 0.000 1.073 149 L CA 2.432 57.187 54.840 -0.142 0.000 0.745 149 L CB -1.056 40.929 42.059 -0.123 0.000 0.894 149 L HN 0.307 nan 8.230 nan 0.000 0.432 150 D N -0.645 119.742 120.400 -0.022 0.000 2.182 150 D HA -0.175 4.465 4.640 0.000 0.000 0.201 150 D C 2.275 178.595 176.300 0.034 0.000 0.986 150 D CA 1.026 55.035 54.000 0.015 0.000 0.847 150 D CB -0.091 40.718 40.800 0.015 0.000 0.942 150 D HN 0.335 nan 8.370 nan 0.000 0.467 151 R N -0.303 120.226 120.500 0.047 0.000 2.236 151 R HA 0.127 4.467 4.340 0.000 0.000 0.208 151 R C 2.083 178.426 176.300 0.072 0.000 1.036 151 R CA 0.259 56.420 56.100 0.102 0.000 1.001 151 R CB 0.115 30.544 30.300 0.215 0.000 0.896 151 R HN 0.269 nan 8.270 nan 0.000 0.464 152 I N -0.200 120.320 120.570 -0.083 0.000 2.480 152 I HA -0.098 4.072 4.170 0.000 0.000 0.251 152 I C 2.396 178.484 176.117 -0.049 0.000 1.124 152 I CA 0.694 61.856 61.300 -0.230 0.000 1.444 152 I CB -0.186 37.460 38.000 -0.589 0.000 1.098 152 I HN 0.086 nan 8.210 nan 0.000 0.428 153 A N 0.829 123.706 122.820 0.095 0.000 1.969 153 A HA -0.040 4.280 4.320 0.000 0.000 0.218 153 A C 2.428 180.095 177.584 0.137 0.000 1.169 153 A CA 1.654 53.834 52.037 0.239 0.000 0.635 153 A CB -0.579 18.534 19.000 0.188 0.000 0.810 153 A HN 0.402 nan 8.150 nan 0.000 0.445 154 A N -1.808 121.065 122.820 0.088 0.000 2.123 154 A HA 0.388 4.708 4.320 0.000 0.000 0.214 154 A C 1.891 179.519 177.584 0.072 0.000 1.152 154 A CA 1.295 53.373 52.037 0.069 0.000 0.728 154 A CB -0.860 18.174 19.000 0.057 0.000 0.814 154 A HN 1.868 nan 8.150 nan 0.000 0.464 155 G N -0.713 108.136 108.800 0.083 0.000 2.147 155 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 155 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 155 G C 0.552 175.506 174.900 0.091 0.000 1.005 155 G CA 1.150 46.299 45.100 0.083 0.000 0.713 155 G HN 1.495 nan 8.290 nan 0.000 0.515 156 T N -2.312 112.306 114.554 0.107 0.000 3.268 156 T HA 0.613 4.963 4.350 0.000 0.000 0.258 156 T C -0.122 174.667 174.700 0.147 0.000 0.966 156 T CA -0.547 61.611 62.100 0.095 0.000 0.952 156 T CB 0.033 68.941 68.868 0.068 0.000 1.132 156 T HN 0.806 nan 8.240 nan 0.000 0.536 157 F N 1.594 121.542 119.950 -0.003 0.000 2.492 157 F HA 0.730 5.257 4.527 0.000 0.000 0.327 157 F C -0.639 175.160 175.800 -0.002 0.000 1.079 157 F CA -1.528 56.474 58.000 0.003 0.000 0.967 157 F CB 1.826 40.814 39.000 -0.020 0.000 1.169 157 F HN 0.197 nan 8.300 nan 0.000 0.472 158 N N 3.185 121.335 118.700 -0.917 0.000 2.577 158 N HA 0.525 5.265 4.740 0.000 0.000 0.275 158 N C -1.457 173.492 175.510 -0.935 0.000 1.091 158 N CA -0.447 52.179 53.050 -0.708 0.000 0.843 158 N CB 1.450 39.730 38.487 -0.345 0.000 1.295 158 N HN 0.787 nan 8.380 nan 0.000 0.530 159 A N 2.345 124.687 122.820 -0.797 0.000 2.489 159 A HA 0.504 4.824 4.320 0.000 0.000 0.289 159 A C 1.351 178.766 177.584 -0.281 0.000 1.216 159 A CA 0.913 52.681 52.037 -0.448 0.000 0.883 159 A CB -0.832 18.030 19.000 -0.230 0.000 1.110 159 A HN 0.964 nan 8.150 nan 0.000 0.523 160 G N 1.833 110.512 108.800 -0.201 0.000 3.110 160 G HA2 -0.157 3.803 3.960 0.000 0.000 0.205 160 G HA3 -0.157 3.803 3.960 0.000 0.000 0.205 160 G C 0.939 175.738 174.900 -0.169 0.000 1.019 160 G CA 0.562 45.565 45.100 -0.161 0.000 0.826 160 G HN 0.587 nan 8.290 nan 0.000 0.481 161 E N 0.307 120.372 120.200 -0.225 0.000 2.085 161 E HA 0.039 4.389 4.350 0.000 0.000 0.194 161 E C 0.229 176.565 176.600 -0.440 0.000 0.994 161 E CA 1.030 57.223 56.400 -0.346 0.000 0.801 161 E CB -0.224 29.216 29.700 -0.433 0.000 0.743 161 E HN 0.418 nan 8.360 nan 0.000 0.453 162 F N 0.506 120.330 119.950 -0.210 0.000 2.361 162 F HA 0.373 4.900 4.527 0.000 0.000 0.364 162 F C 0.376 176.077 175.800 -0.164 0.000 1.117 162 F CA -1.062 56.849 58.000 -0.148 0.000 1.071 162 F CB 1.361 40.280 39.000 -0.135 0.000 1.188 162 F HN -0.341 nan 8.300 nan 0.000 0.464 163 S N 4.810 120.522 115.700 0.019 0.000 2.969 163 S HA 0.078 4.548 4.470 0.000 0.000 0.305 163 S C 0.043 174.625 174.600 -0.031 0.000 0.893 163 S CA 0.316 58.500 58.200 -0.025 0.000 1.994 163 S CB -0.972 62.214 63.200 -0.023 0.000 1.372 163 S HN 0.398 nan 8.310 nan 0.000 0.669 164 L N 2.219 123.401 121.223 -0.068 0.000 2.327 164 L HA 0.570 4.910 4.340 0.000 0.000 0.258 164 L C -2.261 174.533 176.870 -0.126 0.000 1.024 164 L CA -2.846 51.940 54.840 -0.090 0.000 0.825 164 L CB 1.547 43.536 42.059 -0.117 0.000 1.386 164 L HN 0.137 nan 8.230 nan 0.000 0.417 165 P HA 0.269 nan 4.420 nan 0.000 0.272 165 P C -0.983 176.156 177.300 -0.267 0.000 1.254 165 P CA -0.194 62.797 63.100 -0.183 0.000 0.795 165 P CB 0.586 32.172 31.700 -0.189 0.000 1.022 166 T N -0.355 114.016 114.554 -0.305 0.000 2.889 166 T HA 0.460 4.810 4.350 0.000 0.000 0.315 166 T C -1.130 173.381 174.700 -0.315 0.000 1.291 166 T CA -0.332 61.570 62.100 -0.330 0.000 1.028 166 T CB 0.532 69.296 68.868 -0.174 0.000 1.235 166 T HN 0.068 nan 8.240 nan 0.000 0.491 167 F N 2.048 121.988 119.950 -0.016 0.000 2.411 167 F HA 0.409 4.936 4.527 0.000 0.000 0.355 167 F C 0.589 176.382 175.800 -0.012 0.000 1.117 167 F CA -0.778 57.217 58.000 -0.009 0.000 1.139 167 F CB 0.921 39.919 39.000 -0.002 0.000 1.120 167 F HN 0.335 nan 8.300 nan 0.000 0.493 168 D N 2.224 122.727 120.400 0.172 0.000 2.192 168 D HA 0.268 4.908 4.640 0.000 0.000 0.246 168 D C -0.195 176.147 176.300 0.070 0.000 1.042 168 D CA -0.223 53.828 54.000 0.084 0.000 0.847 168 D CB 1.969 42.797 40.800 0.047 0.000 1.186 168 D HN 0.339 nan 8.370 nan 0.000 0.461 169 S N 0.000 115.728 115.700 0.047 0.000 2.498 169 S HA 0.000 4.470 4.470 0.000 0.000 0.327 169 S CA 0.000 58.220 58.200 0.033 0.000 1.107 169 S CB 0.000 63.216 63.200 0.026 0.000 0.593 169 S HN 0.000 nan 8.310 nan 0.000 0.517