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 3l9v_1_D DATA FIRST_RESID 5 DATA SEQUENCE EWESITPPVV DAPAVVEFFS FYCPPCYAFS QTXGVDQAIR HVLPQGSRXV DATA SEQUENCE KYHVSLLGPL GHELTRAWAL AXVXKETDVI EKAFFTAGXV EKRLHSPDDV DATA SEQUENCE RRVFXSATGI SRGEYDRSIK SPAVNDXVAL QERLFKEYGV RGTPSVYVRG DATA SEQUENCE RYHINNAAFG AFSVENFRSR YAAVVRKLLA G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.484 176.600 -0.194 0.000 1.382 5 E CA 0.000 56.120 56.400 -0.467 0.000 0.976 5 E CB 0.000 29.438 29.700 -0.436 0.000 0.812 6 W N 2.124 123.336 121.300 -0.145 0.000 3.363 6 W HA 0.611 5.271 4.660 0.000 0.000 0.306 6 W C -1.195 175.319 176.519 -0.008 0.000 1.253 6 W CA -0.708 56.589 57.345 -0.079 0.000 1.195 6 W CB 0.334 29.739 29.460 -0.091 0.000 1.366 6 W HN 0.624 nan 8.180 nan 0.000 0.551 7 E N 1.121 121.566 120.200 0.407 0.000 2.207 7 E HA 0.581 4.931 4.350 0.000 0.000 0.270 7 E C -0.750 176.218 176.600 0.612 0.000 0.927 7 E CA -1.003 55.622 56.400 0.374 0.000 0.799 7 E CB 2.323 32.170 29.700 0.244 0.000 1.172 7 E HN 0.177 nan 8.360 nan 0.000 0.404 8 S N 1.523 117.551 115.700 0.546 0.000 2.545 8 S HA 0.249 4.719 4.470 0.000 0.000 0.275 8 S C -0.255 174.521 174.600 0.294 0.000 1.299 8 S CA -0.561 57.929 58.200 0.482 0.000 1.048 8 S CB 0.187 63.639 63.200 0.420 0.000 0.938 8 S HN 0.405 nan 8.310 nan 0.000 0.496 9 I N 3.351 124.058 120.570 0.227 0.000 2.440 9 I HA 0.409 4.579 4.170 0.000 0.000 0.294 9 I C 0.345 176.485 176.117 0.039 0.000 0.995 9 I CA 0.553 61.938 61.300 0.142 0.000 1.306 9 I CB 1.748 39.839 38.000 0.150 0.000 1.407 9 I HN 0.517 nan 8.210 nan 0.000 0.501 10 T N 7.162 121.724 114.554 0.013 0.000 2.991 10 T HA 0.609 4.959 4.350 0.000 0.000 0.303 10 T C -2.662 172.012 174.700 -0.043 0.000 1.015 10 T CA -1.089 61.002 62.100 -0.016 0.000 1.007 10 T CB 0.905 69.780 68.868 0.012 0.000 1.034 10 T HN 0.514 nan 8.240 nan 0.000 0.446 11 P HA 0.455 nan 4.420 nan 0.000 0.280 11 P C -2.761 174.467 177.300 -0.118 0.000 1.244 11 P CA -1.326 61.728 63.100 -0.075 0.000 0.784 11 P CB -0.027 31.629 31.700 -0.074 0.000 0.913 12 P HA -0.077 nan 4.420 nan 0.000 0.268 12 P C -0.414 176.763 177.300 -0.204 0.000 1.189 12 P CA 0.229 63.238 63.100 -0.151 0.000 0.771 12 P CB 0.241 31.870 31.700 -0.119 0.000 0.822 13 V N 3.712 123.453 119.914 -0.289 0.000 2.350 13 V HA 0.179 4.299 4.120 0.000 0.000 0.276 13 V C 0.514 176.498 176.094 -0.183 0.000 1.028 13 V CA -0.556 61.547 62.300 -0.328 0.000 0.860 13 V CB 1.141 32.557 31.823 -0.678 0.000 0.990 13 V HN 0.399 nan 8.190 nan 0.000 0.453 14 V N 1.821 121.662 119.914 -0.122 0.000 2.686 14 V HA 0.616 4.736 4.120 0.000 0.000 0.295 14 V C 0.566 176.639 176.094 -0.035 0.000 1.057 14 V CA -0.344 61.915 62.300 -0.069 0.000 1.012 14 V CB 1.066 32.857 31.823 -0.054 0.000 1.006 14 V HN 0.886 nan 8.190 nan 0.000 0.477 15 D N 1.178 121.572 120.400 -0.010 0.000 3.051 15 D HA -0.126 4.514 4.640 0.000 0.000 0.218 15 D C 0.220 176.552 176.300 0.052 0.000 1.129 15 D CA 1.282 55.292 54.000 0.017 0.000 0.868 15 D CB -1.134 39.675 40.800 0.014 0.000 1.100 15 D HN 1.456 nan 8.370 nan 0.000 0.429 16 A N 0.110 122.969 122.820 0.064 0.000 2.279 16 A HA 0.708 5.028 4.320 0.000 0.000 0.303 16 A C -1.946 175.722 177.584 0.140 0.000 1.108 16 A CA -0.921 51.206 52.037 0.149 0.000 0.830 16 A CB 0.580 19.701 19.000 0.201 0.000 1.106 16 A HN 0.047 nan 8.150 nan 0.000 0.493 17 P HA 0.318 nan 4.420 nan 0.000 0.272 17 P C 0.920 178.288 177.300 0.115 0.000 1.230 17 P CA 0.353 63.526 63.100 0.121 0.000 0.788 17 P CB 0.650 32.415 31.700 0.109 0.000 0.949 18 A N 1.253 124.121 122.820 0.080 0.000 1.917 18 A HA -0.052 4.268 4.320 0.000 0.000 0.219 18 A C 0.725 178.368 177.584 0.098 0.000 1.182 18 A CA 1.711 53.794 52.037 0.076 0.000 0.633 18 A CB -0.636 18.395 19.000 0.052 0.000 0.819 18 A HN 0.405 nan 8.150 nan 0.000 0.448 19 V N -0.799 119.167 119.914 0.087 0.000 2.668 19 V HA 0.470 4.590 4.120 0.000 0.000 0.304 19 V C -1.051 175.079 176.094 0.060 0.000 1.071 19 V CA -0.622 61.737 62.300 0.098 0.000 0.894 19 V CB 1.848 33.711 31.823 0.066 0.000 1.008 19 V HN 0.044 nan 8.190 nan 0.000 0.425 20 V N 3.678 123.653 119.914 0.100 0.000 2.540 20 V HA 0.575 4.695 4.120 0.000 0.000 0.302 20 V C -0.400 175.713 176.094 0.032 0.000 1.035 20 V CA -0.442 61.844 62.300 -0.023 0.000 0.873 20 V CB 2.002 33.818 31.823 -0.011 0.000 0.992 20 V HN 0.974 nan 8.190 nan 0.000 0.428 21 E N 3.836 123.965 120.200 -0.119 0.000 2.218 21 E HA 0.484 4.834 4.350 0.000 0.000 0.263 21 E C -1.619 174.971 176.600 -0.016 0.000 0.879 21 E CA -0.567 55.847 56.400 0.024 0.000 0.762 21 E CB 1.222 30.934 29.700 0.020 0.000 1.166 21 E HN 0.476 nan 8.360 nan 0.000 0.415 22 F N 4.949 125.033 119.950 0.224 0.000 2.412 22 F HA 0.408 4.935 4.527 -0.000 0.000 0.348 22 F C 0.153 176.093 175.800 0.234 0.000 1.102 22 F CA -0.122 58.034 58.000 0.261 0.000 1.196 22 F CB 0.585 39.732 39.000 0.246 0.000 1.144 22 F HN 0.398 nan 8.300 nan 0.000 0.541 23 F N 0.108 120.054 119.950 -0.008 0.000 2.779 23 F HA 0.750 5.277 4.527 0.000 0.000 0.316 23 F C -1.233 174.313 175.800 -0.424 0.000 1.164 23 F CA -1.479 56.419 58.000 -0.170 0.000 0.924 23 F CB 1.414 40.290 39.000 -0.207 0.000 1.348 23 F HN 0.292 nan 8.300 nan 0.000 0.467 24 S N 0.402 115.729 115.700 -0.622 0.000 2.540 24 S HA 0.552 5.022 4.470 0.000 0.000 0.275 24 S C -0.443 173.942 174.600 -0.358 0.000 1.123 24 S CA -0.543 57.143 58.200 -0.857 0.000 0.907 24 S CB 0.733 63.695 63.200 -0.396 0.000 1.081 24 S HN 0.580 nan 8.310 nan 0.000 0.476 25 F N 2.204 122.052 119.950 -0.171 0.000 2.604 25 F HA 0.173 4.700 4.527 0.000 0.000 0.298 25 F C 0.987 176.723 175.800 -0.107 0.000 1.131 25 F CA 0.591 58.412 58.000 -0.299 0.000 1.457 25 F CB -0.308 38.394 39.000 -0.495 0.000 1.095 25 F HN 0.650 nan 8.300 nan 0.000 0.574 26 Y N -1.647 118.745 120.300 0.154 0.000 2.461 26 Y HA 0.155 4.705 4.550 -0.000 0.000 0.277 26 Y C 0.851 176.818 175.900 0.112 0.000 1.182 26 Y CA -0.685 57.486 58.100 0.119 0.000 1.276 26 Y CB -0.009 38.480 38.460 0.050 0.000 1.087 26 Y HN -0.056 nan 8.280 nan 0.000 0.519 27 C N 2.492 121.959 119.300 0.278 0.000 2.239 27 C HA 0.357 4.817 4.460 0.000 0.000 0.323 27 C C -1.243 173.873 174.990 0.211 0.000 1.205 27 C CA -2.629 56.504 59.018 0.191 0.000 1.584 27 C CB 0.341 28.147 27.740 0.110 0.000 2.201 27 C HN 0.209 nan 8.230 nan 0.000 0.475 28 P HA -0.075 nan 4.420 nan 0.000 0.214 28 P C -1.603 175.747 177.300 0.085 0.000 1.163 28 P CA 2.218 65.401 63.100 0.138 0.000 0.889 28 P CB -0.764 30.991 31.700 0.091 0.000 0.790 29 P HA -0.072 nan 4.420 nan 0.000 0.220 29 P C 1.140 178.277 177.300 -0.273 0.000 1.148 29 P CA 1.085 64.094 63.100 -0.152 0.000 0.803 29 P CB -0.610 30.946 31.700 -0.240 0.000 0.782 30 C N -2.010 117.202 119.300 -0.147 0.000 2.462 30 C HA -0.162 4.298 4.460 0.000 0.000 0.278 30 C C 2.547 177.460 174.990 -0.128 0.000 1.253 30 C CA 0.600 59.587 59.018 -0.051 0.000 1.713 30 C CB -1.947 25.943 27.740 0.249 0.000 2.049 30 C HN 0.216 nan 8.230 nan 0.000 0.477 31 Y N 2.525 122.593 120.300 -0.387 0.000 2.102 31 Y HA -0.288 4.262 4.550 0.000 0.000 0.280 31 Y C 2.428 178.051 175.900 -0.461 0.000 1.178 31 Y CA 1.716 59.270 58.100 -0.910 0.000 1.146 31 Y CB -0.898 37.297 38.460 -0.441 0.000 0.968 31 Y HN 0.265 nan 8.280 nan 0.000 0.504 32 A N -0.101 122.537 122.820 -0.303 0.000 1.858 32 A HA -0.176 4.144 4.320 0.000 0.000 0.216 32 A C 2.106 179.621 177.584 -0.115 0.000 1.190 32 A CA 1.775 53.655 52.037 -0.262 0.000 0.617 32 A CB -1.486 17.478 19.000 -0.061 0.000 0.827 32 A HN 0.480 nan 8.150 nan 0.000 0.443 33 F N 0.396 120.175 119.950 -0.284 0.000 2.154 33 F HA -0.151 4.376 4.527 0.000 0.000 0.301 33 F C 3.011 178.649 175.800 -0.271 0.000 1.087 33 F CA 1.261 59.109 58.000 -0.252 0.000 1.274 33 F CB -0.806 38.067 39.000 -0.212 0.000 1.009 33 F HN 0.322 nan 8.300 nan 0.000 0.485 34 S N -1.433 114.192 115.700 -0.124 0.000 2.387 34 S HA -0.064 4.406 4.470 0.000 0.000 0.221 34 S C 1.865 176.340 174.600 -0.209 0.000 1.041 34 S CA 0.749 58.854 58.200 -0.157 0.000 0.959 34 S CB 0.048 63.186 63.200 -0.103 0.000 0.843 34 S HN 0.274 nan 8.310 nan 0.000 0.488 35 Q N 0.642 120.200 119.800 -0.403 0.000 2.423 35 Q HA 0.227 4.567 4.340 0.000 0.000 0.231 35 Q C 1.153 176.931 176.000 -0.370 0.000 0.894 35 Q CA 0.948 56.526 55.803 -0.375 0.000 0.938 35 Q CB 0.360 28.800 28.738 -0.497 0.000 1.079 35 Q HN 0.735 nan 8.270 nan 0.000 0.552 39 V N 0.597 120.328 119.914 -0.305 0.000 2.307 39 V HA -0.085 4.035 4.120 0.000 0.000 0.245 39 V C 2.503 178.376 176.094 -0.368 0.000 1.045 39 V CA 2.339 64.358 62.300 -0.467 0.000 1.024 39 V CB -0.187 31.066 31.823 -0.949 0.000 0.651 39 V HN 0.262 nan 8.190 nan 0.000 0.449 40 D N -0.395 119.842 120.400 -0.270 0.000 2.144 40 D HA -0.207 4.433 4.640 0.000 0.000 0.199 40 D C 2.169 178.349 176.300 -0.201 0.000 0.984 40 D CA 1.404 55.292 54.000 -0.186 0.000 0.834 40 D CB -0.250 40.471 40.800 -0.131 0.000 0.955 40 D HN 0.541 nan 8.370 nan 0.000 0.465 41 Q N 0.168 119.826 119.800 -0.237 0.000 2.119 41 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 41 Q C 1.927 177.639 176.000 -0.480 0.000 0.972 41 Q CA 1.286 56.879 55.803 -0.350 0.000 0.847 41 Q CB 0.028 28.577 28.738 -0.316 0.000 0.903 41 Q HN 0.198 nan 8.270 nan 0.000 0.433 42 A N 0.619 123.259 122.820 -0.300 0.000 1.929 42 A HA -0.089 4.231 4.320 0.000 0.000 0.216 42 A C 1.945 179.454 177.584 -0.124 0.000 1.176 42 A CA 0.810 52.735 52.037 -0.187 0.000 0.628 42 A CB -0.444 18.472 19.000 -0.140 0.000 0.816 42 A HN 0.443 nan 8.150 nan 0.000 0.444 43 I N -0.786 119.702 120.570 -0.138 0.000 2.226 43 I HA -0.250 3.920 4.170 0.000 0.000 0.245 43 I C 2.696 178.782 176.117 -0.052 0.000 1.100 43 I CA 1.216 62.475 61.300 -0.068 0.000 1.374 43 I CB -0.236 37.735 38.000 -0.048 0.000 1.057 43 I HN 0.270 nan 8.210 nan 0.000 0.413 44 R N -0.464 119.974 120.500 -0.104 0.000 2.152 44 R HA -0.144 4.196 4.340 0.000 0.000 0.232 44 R C 2.066 178.378 176.300 0.020 0.000 1.117 44 R CA 1.145 57.205 56.100 -0.066 0.000 0.981 44 R CB -0.440 29.794 30.300 -0.109 0.000 0.870 44 R HN 0.552 nan 8.270 nan 0.000 0.451 45 H N -0.697 118.356 119.070 -0.029 0.000 2.462 45 H HA -0.041 4.515 4.556 0.000 0.000 0.292 45 H C 1.659 176.974 175.328 -0.022 0.000 1.049 45 H CA 1.024 57.057 56.048 -0.026 0.000 1.334 45 H CB 0.389 30.133 29.762 -0.031 0.000 1.404 45 H HN 0.082 nan 8.280 nan 0.000 0.544 46 V N -0.625 119.345 119.914 0.094 0.000 3.577 46 V HA 0.183 4.303 4.120 0.000 0.000 0.294 46 V C 0.374 176.487 176.094 0.031 0.000 1.317 46 V CA -0.052 62.275 62.300 0.045 0.000 1.169 46 V CB -0.847 30.989 31.823 0.021 0.000 1.011 46 V HN 0.115 nan 8.190 nan 0.000 0.426 47 L N 2.432 123.677 121.223 0.037 0.000 2.367 47 L HA 0.406 4.746 4.340 0.000 0.000 0.275 47 L C -1.762 175.123 176.870 0.025 0.000 1.129 47 L CA -1.457 53.400 54.840 0.028 0.000 0.839 47 L CB 0.540 42.615 42.059 0.027 0.000 1.133 47 L HN 0.186 nan 8.230 nan 0.000 0.453 48 P HA 0.045 nan 4.420 nan 0.000 0.272 48 P C -0.755 176.555 177.300 0.016 0.000 1.240 48 P CA -0.523 62.587 63.100 0.016 0.000 0.791 48 P CB 0.404 32.113 31.700 0.015 0.000 0.978 49 Q N 0.346 120.153 119.800 0.013 0.000 2.286 49 Q HA 0.194 4.534 4.340 0.000 0.000 0.290 49 Q C 1.280 177.289 176.000 0.014 0.000 1.049 49 Q CA 1.434 57.244 55.803 0.012 0.000 0.923 49 Q CB -0.194 28.549 28.738 0.009 0.000 1.183 49 Q HN 0.859 nan 8.270 nan 0.000 0.383 50 G N 2.259 111.068 108.800 0.015 0.000 2.205 50 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 50 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 50 G C 0.152 175.064 174.900 0.020 0.000 0.980 50 G CA 0.307 45.417 45.100 0.016 0.000 0.632 50 G HN 0.554 nan 8.290 nan 0.000 0.533 51 S N 0.621 116.334 115.700 0.021 0.000 2.586 51 S HA 0.733 5.203 4.470 0.000 0.000 0.274 51 S C 0.522 175.136 174.600 0.023 0.000 1.281 51 S CA 0.277 58.492 58.200 0.025 0.000 1.035 51 S CB 1.400 64.616 63.200 0.026 0.000 0.962 51 S HN 0.962 nan 8.310 nan 0.000 0.512 55 K N 2.676 122.876 120.400 -0.332 0.000 2.292 55 K HA 0.750 5.070 4.320 0.000 0.000 0.257 55 K C -1.952 174.624 176.600 -0.040 0.000 0.940 55 K CA -0.589 55.555 56.287 -0.239 0.000 0.811 55 K CB 2.215 34.614 32.500 -0.167 0.000 1.120 55 K HN 0.727 nan 8.250 nan 0.000 0.428 56 Y N 0.965 121.322 120.300 0.096 0.000 2.364 56 Y HA 0.214 4.764 4.550 0.000 0.000 0.340 56 Y C 0.378 176.316 175.900 0.063 0.000 0.975 56 Y CA -0.920 57.221 58.100 0.067 0.000 1.089 56 Y CB 1.095 39.280 38.460 -0.459 0.000 1.192 56 Y HN 0.501 nan 8.280 nan 0.000 0.454 57 H N 2.832 121.893 119.070 -0.015 0.000 2.511 57 H HA 0.583 5.139 4.556 0.000 0.000 0.346 57 H C -0.887 174.340 175.328 -0.170 0.000 1.128 57 H CA -0.464 55.234 56.048 -0.584 0.000 1.342 57 H CB 1.690 31.003 29.762 -0.749 0.000 1.470 57 H HN 0.605 nan 8.280 nan 0.000 0.546 58 V N 2.311 121.826 119.914 -0.666 0.000 2.513 58 V HA 0.306 4.426 4.120 0.000 0.000 0.299 58 V C 0.538 176.370 176.094 -0.436 0.000 1.035 58 V CA -0.079 62.017 62.300 -0.341 0.000 0.889 58 V CB 1.620 33.356 31.823 -0.144 0.000 0.988 58 V HN 0.810 nan 8.190 nan 0.000 0.440 59 S N 4.860 120.326 115.700 -0.391 0.000 2.540 59 S HA 0.113 4.583 4.470 0.000 0.000 0.218 59 S C 1.469 175.793 174.600 -0.461 0.000 0.977 59 S CA 0.310 58.255 58.200 -0.425 0.000 0.918 59 S CB 0.002 62.804 63.200 -0.663 0.000 0.806 59 S HN 0.945 nan 8.310 nan 0.000 0.496 60 L N -0.779 120.205 121.223 -0.398 0.000 2.217 60 L HA 0.359 4.699 4.340 0.000 0.000 0.211 60 L C 0.613 177.368 176.870 -0.192 0.000 1.107 60 L CA 0.631 55.309 54.840 -0.270 0.000 0.783 60 L CB -1.883 40.019 42.059 -0.261 0.000 0.919 60 L HN 0.307 nan 8.230 nan 0.000 0.442 61 L N 2.014 123.118 121.223 -0.198 0.000 2.290 61 L HA 0.650 4.990 4.340 0.000 0.000 0.284 61 L C 0.626 177.283 176.870 -0.355 0.000 1.078 61 L CA 1.109 55.830 54.840 -0.199 0.000 0.815 61 L CB 0.298 42.284 42.059 -0.121 0.000 1.162 61 L HN 0.603 nan 8.230 nan 0.000 0.435 62 G N 4.756 113.234 108.800 -0.537 0.000 2.755 62 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 62 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 62 G C -2.094 172.508 174.900 -0.497 0.000 1.427 62 G CA -0.448 44.027 45.100 -1.042 0.000 0.873 62 G HN 0.527 nan 8.290 nan 0.000 0.580 63 P HA -0.024 nan 4.420 nan 0.000 0.215 63 P C 1.770 179.122 177.300 0.087 0.000 1.157 63 P CA 1.172 64.250 63.100 -0.037 0.000 0.868 63 P CB 0.052 31.781 31.700 0.049 0.000 0.788 64 L N -1.193 120.177 121.223 0.244 0.000 2.688 64 L HA 0.225 4.565 4.340 0.000 0.000 0.234 64 L C 2.181 179.206 176.870 0.259 0.000 1.192 64 L CA -0.027 54.972 54.840 0.266 0.000 0.984 64 L CB -0.939 41.279 42.059 0.264 0.000 1.232 64 L HN 0.027 nan 8.230 nan 0.000 0.465 65 G N -0.567 108.352 108.800 0.198 0.000 2.446 65 G HA2 -0.253 3.708 3.960 0.000 0.000 0.217 65 G HA3 -0.253 3.708 3.960 0.000 0.000 0.217 65 G C 1.419 176.330 174.900 0.018 0.000 1.168 65 G CA 0.561 45.727 45.100 0.110 0.000 0.771 65 G HN 0.435 nan 8.290 nan 0.000 0.551 66 H N 0.446 119.549 119.070 0.054 0.000 2.363 66 H HA 0.004 4.560 4.556 0.000 0.000 0.301 66 H C 2.720 178.068 175.328 0.033 0.000 1.074 66 H CA 1.523 57.592 56.048 0.035 0.000 1.354 66 H CB 0.123 29.892 29.762 0.011 0.000 1.397 66 H HN 0.369 nan 8.280 nan 0.000 0.516 67 E N 0.876 121.168 120.200 0.153 0.000 2.077 67 E HA -0.102 4.248 4.350 0.000 0.000 0.193 67 E C 2.467 179.070 176.600 0.006 0.000 0.989 67 E CA 0.544 56.996 56.400 0.086 0.000 0.800 67 E CB -0.205 29.550 29.700 0.092 0.000 0.746 67 E HN 0.337 nan 8.360 nan 0.000 0.452 68 L N 0.156 121.338 121.223 -0.067 0.000 2.093 68 L HA -0.142 4.198 4.340 0.000 0.000 0.208 68 L C 2.279 178.947 176.870 -0.337 0.000 1.085 68 L CA 1.225 55.877 54.840 -0.314 0.000 0.755 68 L CB -0.461 41.361 42.059 -0.395 0.000 0.904 68 L HN 0.168 nan 8.230 nan 0.000 0.435 69 T N -0.885 113.599 114.554 -0.118 0.000 2.821 69 T HA -0.199 4.151 4.350 0.000 0.000 0.267 69 T C 2.031 176.798 174.700 0.110 0.000 1.046 69 T CA 1.213 63.349 62.100 0.060 0.000 1.139 69 T CB -0.117 68.838 68.868 0.144 0.000 0.871 69 T HN 0.254 nan 8.240 nan 0.000 0.454 70 R N 0.735 121.274 120.500 0.065 0.000 2.073 70 R HA 0.049 4.389 4.340 0.000 0.000 0.229 70 R C 2.596 178.909 176.300 0.023 0.000 1.120 70 R CA 1.244 57.370 56.100 0.043 0.000 0.967 70 R CB -0.405 29.906 30.300 0.019 0.000 0.862 70 R HN 0.332 nan 8.270 nan 0.000 0.436 71 A N 1.029 123.873 122.820 0.040 0.000 1.883 71 A HA -0.231 4.089 4.320 0.000 0.000 0.217 71 A C 2.065 179.837 177.584 0.314 0.000 1.186 71 A CA 1.340 53.449 52.037 0.120 0.000 0.624 71 A CB -1.331 17.770 19.000 0.170 0.000 0.822 71 A HN 0.743 nan 8.150 nan 0.000 0.444 72 W N 0.628 121.972 121.300 0.073 0.000 2.338 72 W HA -0.202 4.458 4.660 -0.000 0.000 0.304 72 W C 2.367 178.994 176.519 0.180 0.000 1.212 72 W CA 1.864 59.315 57.345 0.177 0.000 1.264 72 W CB -0.203 29.310 29.460 0.090 0.000 1.142 72 W HN 0.449 nan 8.180 nan 0.000 0.512 73 A N 0.805 123.730 122.820 0.174 0.000 1.908 73 A HA -0.268 4.052 4.320 0.000 0.000 0.218 73 A C 1.902 179.467 177.584 -0.032 0.000 1.181 73 A CA 1.891 53.958 52.037 0.049 0.000 0.627 73 A CB -1.206 17.840 19.000 0.076 0.000 0.818 73 A HN 0.354 nan 8.150 nan 0.000 0.445 74 L N -0.223 120.984 121.223 -0.028 0.000 2.046 74 L HA 0.125 4.465 4.340 0.000 0.000 0.208 74 L C 1.779 178.701 176.870 0.086 0.000 1.077 74 L CA 1.356 56.159 54.840 -0.062 0.000 0.747 74 L CB -1.156 40.708 42.059 -0.326 0.000 0.896 74 L HN 0.426 nan 8.230 nan 0.000 0.432 80 E N 0.948 121.103 120.200 -0.074 0.000 2.815 80 E HA 0.031 4.381 4.350 0.000 0.000 0.211 80 E C 1.036 177.572 176.600 -0.106 0.000 1.004 80 E CA 0.170 56.523 56.400 -0.078 0.000 1.173 80 E CB 0.837 30.487 29.700 -0.085 0.000 1.163 80 E HN 0.412 nan 8.360 nan 0.000 0.449 81 T N -1.696 112.773 114.554 -0.142 0.000 2.746 81 T HA -0.156 4.194 4.350 0.000 0.000 0.267 81 T C 1.318 176.089 174.700 0.117 0.000 1.039 81 T CA 1.062 63.058 62.100 -0.173 0.000 1.142 81 T CB 0.080 68.787 68.868 -0.269 0.000 0.866 81 T HN -0.068 nan 8.240 nan 0.000 0.444 82 D N 1.731 122.176 120.400 0.075 0.000 2.092 82 D HA -0.110 4.530 4.640 0.000 0.000 0.193 82 D C 2.557 178.921 176.300 0.105 0.000 0.994 82 D CA 1.868 55.931 54.000 0.105 0.000 0.828 82 D CB -0.693 40.137 40.800 0.049 0.000 0.963 82 D HN 0.515 nan 8.370 nan 0.000 0.450 83 V N -0.489 119.445 119.914 0.033 0.000 2.407 83 V HA -0.166 3.954 4.120 0.000 0.000 0.248 83 V C 2.257 178.346 176.094 -0.008 0.000 1.055 83 V CA 1.095 63.388 62.300 -0.011 0.000 1.049 83 V CB -0.540 31.236 31.823 -0.079 0.000 0.662 83 V HN 0.052 nan 8.190 nan 0.000 0.455 84 I N 0.526 121.114 120.570 0.030 0.000 2.439 84 I HA -0.099 4.071 4.170 0.000 0.000 0.251 84 I C 2.672 179.022 176.117 0.389 0.000 1.139 84 I CA 1.833 63.193 61.300 0.100 0.000 1.438 84 I CB -1.024 37.049 38.000 0.121 0.000 1.085 84 I HN 0.537 nan 8.210 nan 0.000 0.427 85 E N 1.288 121.836 120.200 0.580 0.000 2.051 85 E HA -0.273 4.077 4.350 0.000 0.000 0.192 85 E C 2.244 179.145 176.600 0.500 0.000 0.991 85 E CA 1.333 58.156 56.400 0.705 0.000 0.799 85 E CB 0.098 30.168 29.700 0.616 0.000 0.748 85 E HN 0.310 nan 8.360 nan 0.000 0.449 86 K N 0.072 120.665 120.400 0.323 0.000 2.026 86 K HA -0.146 4.174 4.320 0.000 0.000 0.208 86 K C 2.030 178.714 176.600 0.141 0.000 1.048 86 K CA 1.226 57.661 56.287 0.248 0.000 0.929 86 K CB -0.175 32.406 32.500 0.135 0.000 0.713 86 K HN 0.133 nan 8.250 nan 0.000 0.439 87 A N 0.321 123.136 122.820 -0.009 0.000 1.902 87 A HA -0.120 4.200 4.320 0.000 0.000 0.217 87 A C 1.909 179.308 177.584 -0.308 0.000 1.181 87 A CA 1.304 53.220 52.037 -0.202 0.000 0.623 87 A CB -0.698 18.081 19.000 -0.368 0.000 0.818 87 A HN 0.363 nan 8.150 nan 0.000 0.443 88 F N -1.909 117.836 119.950 -0.342 0.000 2.293 88 F HA 0.070 4.597 4.527 -0.000 0.000 0.297 88 F C 1.886 177.390 175.800 -0.493 0.000 1.089 88 F CA 0.638 58.220 58.000 -0.696 0.000 1.377 88 F CB -0.453 37.565 39.000 -1.636 0.000 1.051 88 F HN 0.200 nan 8.300 nan 0.000 0.511 89 F N 0.129 120.103 119.950 0.040 0.000 2.234 89 F HA -0.143 4.384 4.527 0.000 0.000 0.299 89 F C 2.487 178.307 175.800 0.033 0.000 1.087 89 F CA 1.352 59.467 58.000 0.191 0.000 1.340 89 F CB -1.384 37.891 39.000 0.457 0.000 1.031 89 F HN -0.159 nan 8.300 nan 0.000 0.500 90 T N -0.433 114.239 114.554 0.196 0.000 2.770 90 T HA -0.102 4.248 4.350 0.000 0.000 0.263 90 T C 2.328 177.014 174.700 -0.023 0.000 1.039 90 T CA 1.264 63.407 62.100 0.072 0.000 1.142 90 T CB -0.602 68.290 68.868 0.040 0.000 0.868 90 T HN 0.233 nan 8.240 nan 0.000 0.435 91 A N 1.274 124.044 122.820 -0.084 0.000 1.940 91 A HA 0.244 4.564 4.320 0.000 0.000 0.219 91 A C 1.573 179.091 177.584 -0.111 0.000 1.176 91 A CA 1.432 53.394 52.037 -0.124 0.000 0.631 91 A CB -1.065 17.817 19.000 -0.195 0.000 0.814 91 A HN 0.519 nan 8.150 nan 0.000 0.446 95 E N 0.223 120.400 120.200 -0.039 0.000 2.489 95 E HA 0.192 4.542 4.350 0.000 0.000 0.204 95 E C -0.009 176.583 176.600 -0.013 0.000 1.006 95 E CA -0.119 56.267 56.400 -0.025 0.000 0.936 95 E CB 0.474 30.153 29.700 -0.035 0.000 1.002 95 E HN 0.387 nan 8.360 nan 0.000 0.488 96 K N 1.008 121.397 120.400 -0.019 0.000 3.077 96 K HA -0.227 4.093 4.320 0.000 0.000 0.264 96 K C -0.286 176.310 176.600 -0.006 0.000 1.008 96 K CA 0.709 57.015 56.287 0.032 0.000 0.740 96 K CB -1.451 31.111 32.500 0.102 0.000 1.273 96 K HN 0.295 nan 8.250 nan 0.000 0.477 97 R N -0.214 120.163 120.500 -0.206 0.000 2.776 97 R HA 0.300 4.640 4.340 0.000 0.000 0.391 97 R C -0.406 175.553 176.300 -0.569 0.000 1.116 97 R CA -0.596 55.282 56.100 -0.370 0.000 1.056 97 R CB 0.528 30.753 30.300 -0.126 0.000 1.369 97 R HN 0.094 nan 8.270 nan 0.000 0.590 98 L N 2.377 123.147 121.223 -0.755 0.000 2.435 98 L HA 0.402 4.742 4.340 0.000 0.000 0.253 98 L C -0.090 176.572 176.870 -0.347 0.000 1.087 98 L CA -0.492 54.103 54.840 -0.408 0.000 0.950 98 L CB 0.639 42.561 42.059 -0.228 0.000 1.304 98 L HN 0.469 nan 8.230 nan 0.000 0.453 99 H N -0.619 118.488 119.070 0.061 0.000 2.926 99 H HA 0.221 4.777 4.556 0.000 0.000 0.249 99 H C 0.866 176.242 175.328 0.080 0.000 0.963 99 H CA 0.196 56.292 56.048 0.080 0.000 1.158 99 H CB 0.809 30.605 29.762 0.057 0.000 1.445 99 H HN 0.475 nan 8.280 nan 0.000 0.452 100 S N 0.691 116.482 115.700 0.151 0.000 2.689 100 S HA 0.343 4.813 4.470 0.000 0.000 0.306 100 S C -2.071 172.580 174.600 0.085 0.000 1.104 100 S CA -1.418 56.849 58.200 0.111 0.000 0.973 100 S CB 2.996 66.250 63.200 0.090 0.000 1.121 100 S HN -0.247 nan 8.310 nan 0.000 0.523 101 P HA -0.096 nan 4.420 nan 0.000 0.215 101 P C 0.902 178.234 177.300 0.053 0.000 1.157 101 P CA 1.570 64.714 63.100 0.073 0.000 0.868 101 P CB -0.143 31.597 31.700 0.066 0.000 0.788 102 D N -0.939 119.480 120.400 0.032 0.000 2.149 102 D HA -0.188 4.452 4.640 0.000 0.000 0.198 102 D C 1.407 177.698 176.300 -0.016 0.000 0.990 102 D CA 1.201 55.200 54.000 -0.002 0.000 0.839 102 D CB -0.449 40.350 40.800 -0.001 0.000 0.948 102 D HN 0.001 nan 8.370 nan 0.000 0.460 103 D N -0.433 119.973 120.400 0.010 0.000 2.144 103 D HA -0.124 4.516 4.640 0.000 0.000 0.199 103 D C 2.259 178.580 176.300 0.036 0.000 0.984 103 D CA 0.557 54.554 54.000 -0.005 0.000 0.834 103 D CB -0.282 40.508 40.800 -0.018 0.000 0.955 103 D HN 0.190 nan 8.370 nan 0.000 0.465 104 V N 1.014 120.992 119.914 0.107 0.000 2.237 104 V HA -0.250 3.870 4.120 0.000 0.000 0.245 104 V C 2.614 178.839 176.094 0.220 0.000 1.046 104 V CA 1.923 64.390 62.300 0.278 0.000 1.007 104 V CB -0.480 31.460 31.823 0.195 0.000 0.638 104 V HN 0.142 nan 8.190 nan 0.000 0.445 105 R N -0.082 120.391 120.500 -0.044 0.000 2.083 105 R HA -0.249 4.091 4.340 0.000 0.000 0.237 105 R C 2.421 178.521 176.300 -0.334 0.000 1.137 105 R CA 2.022 57.802 56.100 -0.532 0.000 0.951 105 R CB -0.293 29.606 30.300 -0.668 0.000 0.851 105 R HN 0.267 nan 8.270 nan 0.000 0.434 106 R N 0.297 120.690 120.500 -0.178 0.000 2.073 106 R HA -0.062 4.278 4.340 0.000 0.000 0.234 106 R C 2.175 178.386 176.300 -0.148 0.000 1.134 106 R CA 1.710 57.727 56.100 -0.139 0.000 0.952 106 R CB -0.811 29.430 30.300 -0.098 0.000 0.850 106 R HN 0.184 nan 8.270 nan 0.000 0.433 107 V N 0.600 120.402 119.914 -0.186 0.000 2.287 107 V HA -0.179 3.941 4.120 0.000 0.000 0.248 107 V C 1.549 177.410 176.094 -0.389 0.000 1.053 107 V CA 1.341 63.410 62.300 -0.384 0.000 1.027 107 V CB -0.635 30.749 31.823 -0.731 0.000 0.646 107 V HN 0.171 nan 8.190 nan 0.000 0.447 111 A N 1.986 124.687 122.820 -0.198 0.000 1.943 111 A HA 0.281 4.601 4.320 0.000 0.000 0.213 111 A C 2.159 179.630 177.584 -0.188 0.000 1.181 111 A CA 1.808 53.710 52.037 -0.224 0.000 0.653 111 A CB -0.859 17.939 19.000 -0.337 0.000 0.833 111 A HN 1.139 nan 8.150 nan 0.000 0.451 112 T N -5.430 109.010 114.554 -0.189 0.000 3.022 112 T HA 0.413 4.763 4.350 0.000 0.000 0.250 112 T C 1.473 176.159 174.700 -0.024 0.000 1.060 112 T CA 1.135 63.162 62.100 -0.121 0.000 1.013 112 T CB 0.366 69.149 68.868 -0.141 0.000 0.982 112 T HN 1.614 nan 8.240 nan 0.000 0.508 113 G N 2.521 111.314 108.800 -0.012 0.000 2.212 113 G HA2 -0.289 3.671 3.960 0.000 0.000 0.266 113 G HA3 -0.289 3.671 3.960 0.000 0.000 0.266 113 G C 0.245 175.174 174.900 0.049 0.000 0.978 113 G CA 0.279 45.385 45.100 0.010 0.000 0.632 113 G HN 1.129 nan 8.290 nan 0.000 0.537 114 I N 0.646 121.277 120.570 0.101 0.000 2.836 114 I HA 0.575 4.745 4.170 0.000 0.000 0.285 114 I C 0.925 177.111 176.117 0.115 0.000 1.174 114 I CA -0.116 61.261 61.300 0.129 0.000 1.405 114 I CB 0.761 38.885 38.000 0.206 0.000 1.385 114 I HN 0.410 nan 8.210 nan 0.000 0.594 115 S N 3.846 119.602 115.700 0.093 0.000 2.645 115 S HA 0.278 4.748 4.470 0.000 0.000 0.266 115 S C 0.970 175.628 174.600 0.095 0.000 1.258 115 S CA -0.348 57.894 58.200 0.071 0.000 0.990 115 S CB 1.546 64.777 63.200 0.051 0.000 0.967 115 S HN 0.897 nan 8.310 nan 0.000 0.556 116 R N 0.933 121.470 120.500 0.062 0.000 2.083 116 R HA 0.003 4.343 4.340 0.000 0.000 0.237 116 R C 2.282 178.644 176.300 0.104 0.000 1.137 116 R CA 2.127 58.267 56.100 0.067 0.000 0.951 116 R CB -1.409 28.907 30.300 0.026 0.000 0.851 116 R HN 0.835 nan 8.270 nan 0.000 0.434 117 G N -0.018 108.824 108.800 0.070 0.000 2.418 117 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 117 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 117 G C 1.390 176.328 174.900 0.064 0.000 1.158 117 G CA 0.951 46.086 45.100 0.059 0.000 0.771 117 G HN 0.452 nan 8.290 nan 0.000 0.545 118 E N -0.076 120.169 120.200 0.075 0.000 2.051 118 E HA -0.174 4.176 4.350 0.000 0.000 0.192 118 E C 2.041 178.678 176.600 0.061 0.000 0.991 118 E CA 1.087 57.525 56.400 0.064 0.000 0.799 118 E CB -0.640 29.108 29.700 0.079 0.000 0.748 118 E HN 0.495 nan 8.360 nan 0.000 0.449 119 Y N 1.348 121.637 120.300 -0.019 0.000 2.053 119 Y HA -0.265 4.285 4.550 -0.000 0.000 0.277 119 Y C 1.849 177.698 175.900 -0.084 0.000 1.159 119 Y CA 2.479 60.532 58.100 -0.077 0.000 1.125 119 Y CB -0.372 38.054 38.460 -0.058 0.000 0.969 119 Y HN 0.099 nan 8.280 nan 0.000 0.492 120 D N -0.301 120.191 120.400 0.152 0.000 2.149 120 D HA -0.160 4.480 4.640 0.000 0.000 0.198 120 D C 2.291 178.562 176.300 -0.049 0.000 0.990 120 D CA 1.358 55.397 54.000 0.064 0.000 0.839 120 D CB -0.280 40.579 40.800 0.098 0.000 0.948 120 D HN 0.418 nan 8.370 nan 0.000 0.460 121 R N 0.256 120.732 120.500 -0.041 0.000 2.062 121 R HA 0.005 4.345 4.340 0.000 0.000 0.231 121 R C 2.449 178.686 176.300 -0.104 0.000 1.136 121 R CA 1.187 57.255 56.100 -0.054 0.000 0.948 121 R CB -0.165 30.118 30.300 -0.028 0.000 0.845 121 R HN 0.021 nan 8.270 nan 0.000 0.430 122 S N 0.809 116.421 115.700 -0.148 0.000 2.406 122 S HA -0.079 4.391 4.470 0.000 0.000 0.228 122 S C 1.780 176.223 174.600 -0.263 0.000 1.020 122 S CA 0.556 58.650 58.200 -0.176 0.000 0.965 122 S CB -0.107 62.992 63.200 -0.168 0.000 0.798 122 S HN 0.167 nan 8.310 nan 0.000 0.488 123 I N 2.522 122.839 120.570 -0.423 0.000 2.423 123 I HA -0.159 4.011 4.170 0.000 0.000 0.254 123 I C 1.654 177.623 176.117 -0.247 0.000 1.151 123 I CA 1.332 62.339 61.300 -0.488 0.000 1.421 123 I CB -0.094 37.444 38.000 -0.770 0.000 1.079 123 I HN 0.247 nan 8.210 nan 0.000 0.431 124 K N -0.300 119.998 120.400 -0.171 0.000 2.537 124 K HA 0.270 4.590 4.320 0.000 0.000 0.206 124 K C 0.267 176.822 176.600 -0.075 0.000 1.041 124 K CA -0.045 56.183 56.287 -0.099 0.000 1.090 124 K CB -0.173 32.284 32.500 -0.070 0.000 0.833 124 K HN 0.256 nan 8.250 nan 0.000 0.493 125 S N 0.468 116.117 115.700 -0.086 0.000 2.603 125 S HA 0.222 4.692 4.470 0.000 0.000 0.268 125 S C -1.769 172.805 174.600 -0.043 0.000 1.317 125 S CA -1.080 57.085 58.200 -0.059 0.000 1.012 125 S CB 1.277 64.440 63.200 -0.062 0.000 0.926 125 S HN -0.119 nan 8.310 nan 0.000 0.539 126 P HA -0.192 nan 4.420 nan 0.000 0.216 126 P C 1.663 178.953 177.300 -0.015 0.000 1.157 126 P CA 2.310 65.399 63.100 -0.018 0.000 0.880 126 P CB -0.291 31.401 31.700 -0.014 0.000 0.791 127 A N -0.963 121.847 122.820 -0.018 0.000 1.908 127 A HA -0.181 4.139 4.320 0.000 0.000 0.218 127 A C 2.356 179.932 177.584 -0.014 0.000 1.181 127 A CA 2.070 54.099 52.037 -0.013 0.000 0.627 127 A CB -1.680 17.311 19.000 -0.015 0.000 0.818 127 A HN 0.072 nan 8.150 nan 0.000 0.445 128 V N 0.713 120.608 119.914 -0.032 0.000 2.379 128 V HA -0.210 3.910 4.120 0.000 0.000 0.245 128 V C 2.247 178.332 176.094 -0.015 0.000 1.044 128 V CA 1.910 64.189 62.300 -0.036 0.000 1.036 128 V CB -1.002 30.771 31.823 -0.083 0.000 0.664 128 V HN 0.531 nan 8.190 nan 0.000 0.453 129 N N 0.261 118.951 118.700 -0.018 0.000 2.061 129 N HA -0.114 4.626 4.740 0.000 0.000 0.193 129 N C 0.792 176.309 175.510 0.012 0.000 1.030 129 N CA 1.141 54.190 53.050 -0.003 0.000 0.856 129 N CB -0.520 37.962 38.487 -0.008 0.000 1.023 129 N HN 0.482 nan 8.380 nan 0.000 0.424 133 A N 0.212 123.065 122.820 0.054 0.000 1.908 133 A HA -0.190 4.130 4.320 0.000 0.000 0.218 133 A C 1.955 179.566 177.584 0.044 0.000 1.181 133 A CA 2.538 54.603 52.037 0.046 0.000 0.627 133 A CB -0.453 18.567 19.000 0.033 0.000 0.818 133 A HN 0.554 nan 8.150 nan 0.000 0.445 134 L N -0.130 121.114 121.223 0.035 0.000 2.012 134 L HA -0.255 4.085 4.340 0.000 0.000 0.210 134 L C 2.514 179.363 176.870 -0.036 0.000 1.073 134 L CA 2.567 57.407 54.840 -0.001 0.000 0.748 134 L CB -0.758 41.302 42.059 0.002 0.000 0.891 134 L HN 0.533 nan 8.230 nan 0.000 0.431 135 Q N -0.974 118.836 119.800 0.017 0.000 2.079 135 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 135 Q C 2.043 178.148 176.000 0.175 0.000 0.974 135 Q CA 1.594 57.437 55.803 0.066 0.000 0.840 135 Q CB -0.155 28.706 28.738 0.205 0.000 0.898 135 Q HN 0.550 nan 8.270 nan 0.000 0.430 136 E N 0.473 120.746 120.200 0.121 0.000 2.152 136 E HA -0.163 4.187 4.350 0.000 0.000 0.192 136 E C 1.855 178.545 176.600 0.150 0.000 0.983 136 E CA 0.756 57.222 56.400 0.110 0.000 0.818 136 E CB -0.099 29.635 29.700 0.057 0.000 0.758 136 E HN 0.281 nan 8.360 nan 0.000 0.467 137 R N 0.780 121.346 120.500 0.110 0.000 2.075 137 R HA 0.020 4.360 4.340 0.000 0.000 0.226 137 R C 2.393 178.767 176.300 0.123 0.000 1.114 137 R CA 0.569 56.724 56.100 0.092 0.000 0.972 137 R CB -0.085 30.245 30.300 0.050 0.000 0.869 137 R HN 0.104 nan 8.270 nan 0.000 0.437 138 L N 0.259 121.574 121.223 0.154 0.000 2.291 138 L HA -0.086 4.254 4.340 0.000 0.000 0.214 138 L C 2.135 179.218 176.870 0.355 0.000 1.120 138 L CA 0.574 55.577 54.840 0.271 0.000 0.799 138 L CB -0.389 41.773 42.059 0.171 0.000 0.925 138 L HN 0.227 nan 8.230 nan 0.000 0.446 139 F N 1.365 121.393 119.950 0.131 0.000 2.126 139 F HA -0.258 4.269 4.527 0.000 0.000 0.299 139 F C 2.411 178.106 175.800 -0.175 0.000 1.096 139 F CA 1.736 59.630 58.000 -0.177 0.000 1.255 139 F CB 0.019 38.977 39.000 -0.070 0.000 0.997 139 F HN -0.108 nan 8.300 nan 0.000 0.479 140 K N 0.133 120.587 120.400 0.089 0.000 2.007 140 K HA -0.141 4.179 4.320 0.000 0.000 0.206 140 K C 1.970 178.510 176.600 -0.100 0.000 1.047 140 K CA 1.709 57.989 56.287 -0.011 0.000 0.937 140 K CB -0.422 32.119 32.500 0.068 0.000 0.718 140 K HN 0.292 nan 8.250 nan 0.000 0.438 141 E N 0.010 120.177 120.200 -0.055 0.000 2.130 141 E HA -0.215 4.135 4.350 0.000 0.000 0.196 141 E C 1.560 178.009 176.600 -0.253 0.000 0.998 141 E CA 1.422 57.742 56.400 -0.133 0.000 0.806 141 E CB -0.099 29.525 29.700 -0.126 0.000 0.738 141 E HN 0.371 nan 8.360 nan 0.000 0.459 142 Y N -0.451 119.659 120.300 -0.316 0.000 2.511 142 Y HA 0.141 4.691 4.550 0.000 0.000 0.279 142 Y C 1.439 177.039 175.900 -0.499 0.000 1.157 142 Y CA 0.480 58.270 58.100 -0.517 0.000 1.300 142 Y CB 0.803 38.804 38.460 -0.765 0.000 1.052 142 Y HN 0.068 nan 8.280 nan 0.000 0.529 143 G N 0.975 109.591 108.800 -0.308 0.000 2.295 143 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 143 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 143 G C -0.125 174.537 174.900 -0.398 0.000 1.055 143 G CA 0.168 45.090 45.100 -0.295 0.000 0.922 143 G HN 0.111 nan 8.290 nan 0.000 0.503 144 V N -0.352 119.124 119.914 -0.730 0.000 2.599 144 V HA 0.171 4.291 4.120 0.000 0.000 0.300 144 V C 1.709 177.448 176.094 -0.591 0.000 1.034 144 V CA 1.072 62.902 62.300 -0.784 0.000 1.115 144 V CB 1.175 32.144 31.823 -1.424 0.000 0.934 144 V HN 0.590 nan 8.190 nan 0.000 0.485 145 R N 2.401 122.739 120.500 -0.270 0.000 2.191 145 R HA 0.369 4.709 4.340 0.000 0.000 0.196 145 R C 0.777 177.075 176.300 -0.003 0.000 0.991 145 R CA 0.663 56.702 56.100 -0.102 0.000 1.075 145 R CB 0.842 31.113 30.300 -0.048 0.000 1.040 145 R HN 0.860 nan 8.270 nan 0.000 0.526 146 G N -0.665 108.143 108.800 0.012 0.000 2.687 146 G HA2 0.370 4.330 3.960 0.000 0.000 0.291 146 G HA3 0.370 4.330 3.960 0.000 0.000 0.291 146 G C -1.232 173.714 174.900 0.077 0.000 1.420 146 G CA -0.433 44.703 45.100 0.059 0.000 0.796 146 G HN 0.056 nan 8.290 nan 0.000 0.485 147 T N -0.751 113.842 114.554 0.065 0.000 2.908 147 T HA 0.808 5.158 4.350 0.000 0.000 0.290 147 T C -2.952 171.732 174.700 -0.027 0.000 1.034 147 T CA -1.781 60.355 62.100 0.059 0.000 1.010 147 T CB 2.574 71.474 68.868 0.053 0.000 1.068 147 T HN 0.432 nan 8.240 nan 0.000 0.481 148 P HA 0.384 nan 4.420 nan 0.000 0.274 148 P C -0.730 176.618 177.300 0.080 0.000 1.231 148 P CA -0.420 62.656 63.100 -0.039 0.000 0.790 148 P CB 1.044 32.576 31.700 -0.279 0.000 0.951 149 S N 1.315 117.131 115.700 0.193 0.000 2.774 149 S HA 0.368 4.838 4.470 0.000 0.000 0.297 149 S C -0.789 173.879 174.600 0.114 0.000 1.143 149 S CA -0.576 57.739 58.200 0.192 0.000 1.090 149 S CB 0.114 63.424 63.200 0.184 0.000 1.019 149 S HN 0.137 nan 8.310 nan 0.000 0.482 150 V N 6.418 126.359 119.914 0.045 0.000 2.407 150 V HA 0.507 4.627 4.120 0.000 0.000 0.278 150 V C -1.048 174.979 176.094 -0.112 0.000 1.037 150 V CA -0.337 62.007 62.300 0.074 0.000 0.900 150 V CB 0.612 32.585 31.823 0.250 0.000 0.983 150 V HN 0.815 nan 8.190 nan 0.000 0.459 151 Y N 2.791 123.265 120.300 0.290 0.000 2.485 151 Y HA 0.693 5.243 4.550 0.000 0.000 0.345 151 Y C -0.053 175.987 175.900 0.233 0.000 0.998 151 Y CA -1.086 57.201 58.100 0.312 0.000 1.059 151 Y CB 2.066 40.758 38.460 0.386 0.000 1.234 151 Y HN 0.316 nan 8.280 nan 0.000 0.461 152 V N 3.156 123.304 119.914 0.390 0.000 2.448 152 V HA 0.378 4.498 4.120 0.000 0.000 0.295 152 V C -0.089 176.105 176.094 0.167 0.000 1.025 152 V CA -1.451 61.007 62.300 0.264 0.000 0.859 152 V CB 1.358 33.339 31.823 0.264 0.000 0.988 152 V HN 0.807 nan 8.190 nan 0.000 0.431 153 R N 3.350 123.926 120.500 0.128 0.000 3.387 153 R HA -0.247 4.093 4.340 0.000 0.000 0.254 153 R C 1.316 177.613 176.300 -0.006 0.000 1.006 153 R CA 0.629 56.756 56.100 0.045 0.000 0.677 153 R CB -1.847 28.444 30.300 -0.015 0.000 1.063 153 R HN 1.552 nan 8.270 nan 0.000 0.453 154 G N -0.654 108.220 108.800 0.123 0.000 2.205 154 G HA2 -0.418 3.542 3.960 0.000 0.000 0.269 154 G HA3 -0.418 3.542 3.960 0.000 0.000 0.269 154 G C 1.017 175.855 174.900 -0.103 0.000 0.977 154 G CA 1.160 46.279 45.100 0.032 0.000 0.652 154 G HN 0.555 nan 8.290 nan 0.000 0.539 155 R N -1.631 118.743 120.500 -0.211 0.000 2.142 155 R HA 0.269 4.609 4.340 0.000 0.000 0.204 155 R C 0.095 176.237 176.300 -0.263 0.000 1.059 155 R CA 0.671 56.511 56.100 -0.434 0.000 1.055 155 R CB 0.308 30.034 30.300 -0.956 0.000 0.976 155 R HN 0.414 nan 8.270 nan 0.000 0.483 156 Y N 0.200 120.614 120.300 0.189 0.000 2.377 156 Y HA 0.341 4.891 4.550 0.000 0.000 0.339 156 Y C -0.156 175.999 175.900 0.425 0.000 1.011 156 Y CA -1.188 57.047 58.100 0.225 0.000 1.093 156 Y CB 0.889 39.320 38.460 -0.049 0.000 1.201 156 Y HN -0.017 nan 8.280 nan 0.000 0.455 157 H N 4.186 123.546 119.070 0.483 0.000 2.476 157 H HA 0.396 4.952 4.556 0.000 0.000 0.328 157 H C -0.876 174.572 175.328 0.201 0.000 1.073 157 H CA -0.837 55.358 56.048 0.245 0.000 1.229 157 H CB 0.929 30.849 29.762 0.264 0.000 1.432 157 H HN 0.511 nan 8.280 nan 0.000 0.477 158 I N 4.257 124.665 120.570 -0.270 0.000 2.529 158 I HA -0.070 4.100 4.170 0.000 0.000 0.284 158 I C 0.769 176.643 176.117 -0.405 0.000 1.082 158 I CA -0.180 60.997 61.300 -0.204 0.000 1.406 158 I CB 0.409 38.311 38.000 -0.164 0.000 1.405 158 I HN 0.590 nan 8.210 nan 0.000 0.548 159 N N 6.264 124.898 118.700 -0.109 0.000 2.521 159 N HA 0.100 4.840 4.740 0.000 0.000 0.236 159 N C 0.847 176.504 175.510 0.245 0.000 1.067 159 N CA -0.145 52.889 53.050 -0.026 0.000 0.939 159 N CB 0.242 38.706 38.487 -0.038 0.000 1.201 159 N HN 0.329 nan 8.380 nan 0.000 0.511 160 N N 2.471 121.360 118.700 0.316 0.000 2.091 160 N HA -0.198 4.542 4.740 0.000 0.000 0.193 160 N C 1.166 177.024 175.510 0.580 0.000 1.021 160 N CA 1.456 54.857 53.050 0.584 0.000 0.862 160 N CB -0.167 38.607 38.487 0.480 0.000 1.018 160 N HN 0.620 nan 8.380 nan 0.000 0.429 161 A N 0.371 123.385 122.820 0.325 0.000 2.168 161 A HA 0.271 4.591 4.320 0.000 0.000 0.215 161 A C 2.073 179.756 177.584 0.165 0.000 1.152 161 A CA 1.045 53.221 52.037 0.233 0.000 0.716 161 A CB -0.290 18.789 19.000 0.131 0.000 0.794 161 A HN 0.298 nan 8.150 nan 0.000 0.465 162 A N -1.140 121.738 122.820 0.097 0.000 2.235 162 A HA 0.378 4.698 4.320 0.000 0.000 0.208 162 A C 0.049 177.432 177.584 -0.336 0.000 1.172 162 A CA 0.053 51.981 52.037 -0.181 0.000 0.786 162 A CB -0.459 18.320 19.000 -0.369 0.000 0.804 162 A HN 0.335 nan 8.150 nan 0.000 0.479 163 F N 0.396 120.400 119.950 0.090 0.000 2.308 163 F HA 0.504 5.031 4.527 0.000 0.000 0.370 163 F C 1.004 176.894 175.800 0.151 0.000 1.100 163 F CA -0.915 57.142 58.000 0.094 0.000 1.108 163 F CB 1.161 40.202 39.000 0.068 0.000 1.293 163 F HN 0.073 nan 8.300 nan 0.000 0.478 164 G N 2.150 111.026 108.800 0.126 0.000 2.333 164 G HA2 0.603 4.563 3.960 0.000 0.000 0.290 164 G HA3 0.603 4.563 3.960 0.000 0.000 0.290 164 G C -0.904 173.976 174.900 -0.033 0.000 1.150 164 G CA -0.318 44.796 45.100 0.023 0.000 0.895 164 G HN 0.838 nan 8.290 nan 0.000 0.444 165 A N 2.028 124.826 122.820 -0.037 0.000 2.515 165 A HA 0.718 5.038 4.320 0.000 0.000 0.298 165 A C -0.416 177.102 177.584 -0.110 0.000 1.059 165 A CA -0.620 51.371 52.037 -0.077 0.000 0.698 165 A CB 1.117 20.236 19.000 0.197 0.000 1.289 165 A HN 0.501 nan 8.150 nan 0.000 0.404 166 F N 1.070 121.069 119.950 0.083 0.000 2.749 166 F HA 0.236 4.763 4.527 0.000 0.000 0.300 166 F C 1.331 177.155 175.800 0.041 0.000 1.103 166 F CA 0.476 58.507 58.000 0.051 0.000 1.342 166 F CB 0.183 39.207 39.000 0.039 0.000 1.098 166 F HN 0.570 nan 8.300 nan 0.000 0.586 167 S N -2.056 113.759 115.700 0.192 0.000 2.564 167 S HA 0.461 4.931 4.470 0.000 0.000 0.274 167 S C 0.483 175.147 174.600 0.106 0.000 1.124 167 S CA -0.647 57.629 58.200 0.127 0.000 0.869 167 S CB 1.669 64.938 63.200 0.115 0.000 1.105 167 S HN -0.215 nan 8.310 nan 0.000 0.472 168 V N 1.625 121.577 119.914 0.063 0.000 2.332 168 V HA -0.173 3.947 4.120 0.000 0.000 0.248 168 V C 2.748 178.894 176.094 0.086 0.000 1.055 168 V CA 2.544 64.877 62.300 0.055 0.000 1.038 168 V CB -1.029 30.792 31.823 -0.002 0.000 0.651 168 V HN 1.067 nan 8.190 nan 0.000 0.450 169 E N 0.249 120.483 120.200 0.057 0.000 2.085 169 E HA -0.255 4.095 4.350 0.000 0.000 0.194 169 E C 2.079 178.708 176.600 0.049 0.000 0.994 169 E CA 1.666 58.090 56.400 0.040 0.000 0.801 169 E CB -0.075 29.644 29.700 0.031 0.000 0.743 169 E HN 0.611 nan 8.360 nan 0.000 0.453 170 N N 0.102 118.847 118.700 0.075 0.000 2.106 170 N HA -0.162 4.578 4.740 0.000 0.000 0.188 170 N C 1.656 177.212 175.510 0.077 0.000 1.029 170 N CA 1.151 54.242 53.050 0.067 0.000 0.848 170 N CB -0.677 37.853 38.487 0.072 0.000 1.007 170 N HN 0.211 nan 8.380 nan 0.000 0.423 171 F N 2.429 122.370 119.950 -0.014 0.000 2.065 171 F HA -0.208 4.319 4.527 0.000 0.000 0.298 171 F C 2.665 178.405 175.800 -0.102 0.000 1.112 171 F CA 1.697 59.682 58.000 -0.026 0.000 1.212 171 F CB -0.212 38.765 39.000 -0.038 0.000 0.975 171 F HN -0.069 nan 8.300 nan 0.000 0.476 172 R N 0.053 120.551 120.500 -0.004 0.000 2.096 172 R HA -0.182 4.158 4.340 0.000 0.000 0.240 172 R C 2.302 178.484 176.300 -0.196 0.000 1.139 172 R CA 2.129 58.130 56.100 -0.166 0.000 0.952 172 R CB -0.678 29.578 30.300 -0.073 0.000 0.854 172 R HN 0.337 nan 8.270 nan 0.000 0.436 173 S N 0.064 115.701 115.700 -0.105 0.000 2.368 173 S HA -0.070 4.400 4.470 0.000 0.000 0.224 173 S C 1.851 176.401 174.600 -0.084 0.000 1.029 173 S CA 1.282 59.439 58.200 -0.072 0.000 0.988 173 S CB -0.161 63.023 63.200 -0.026 0.000 0.838 173 S HN 0.400 nan 8.310 nan 0.000 0.462 174 R N -0.723 119.721 120.500 -0.095 0.000 2.148 174 R HA -0.000 4.340 4.340 0.000 0.000 0.227 174 R C 2.039 178.260 176.300 -0.132 0.000 1.103 174 R CA 1.026 57.117 56.100 -0.015 0.000 0.983 174 R CB -0.269 30.114 30.300 0.138 0.000 0.874 174 R HN 0.455 nan 8.270 nan 0.000 0.451 175 Y N 0.531 120.416 120.300 -0.692 0.000 2.130 175 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 175 Y C 2.346 177.974 175.900 -0.454 0.000 1.124 175 Y CA 1.571 59.072 58.100 -0.997 0.000 1.118 175 Y CB -0.241 37.469 38.460 -1.250 0.000 0.994 175 Y HN 0.053 nan 8.280 nan 0.000 0.497 176 A N 0.323 123.072 122.820 -0.119 0.000 1.908 176 A HA -0.209 4.111 4.320 0.000 0.000 0.218 176 A C 2.361 179.908 177.584 -0.062 0.000 1.181 176 A CA 1.947 53.945 52.037 -0.066 0.000 0.627 176 A CB -1.531 17.433 19.000 -0.060 0.000 0.818 176 A HN 0.589 nan 8.150 nan 0.000 0.445 177 A N -0.679 122.108 122.820 -0.056 0.000 1.892 177 A HA -0.106 4.214 4.320 0.000 0.000 0.218 177 A C 2.248 179.821 177.584 -0.019 0.000 1.188 177 A CA 2.045 54.068 52.037 -0.024 0.000 0.631 177 A CB -1.056 17.942 19.000 -0.004 0.000 0.822 177 A HN 0.465 nan 8.150 nan 0.000 0.447 178 V N -0.528 119.382 119.914 -0.006 0.000 2.515 178 V HA -0.179 3.941 4.120 0.000 0.000 0.250 178 V C 2.530 178.579 176.094 -0.074 0.000 1.058 178 V CA 1.774 64.080 62.300 0.010 0.000 1.064 178 V CB -0.280 31.630 31.823 0.145 0.000 0.675 178 V HN 0.389 nan 8.190 nan 0.000 0.461 179 V N -0.160 119.696 119.914 -0.097 0.000 2.453 179 V HA -0.190 3.930 4.120 0.000 0.000 0.247 179 V C 2.496 178.560 176.094 -0.050 0.000 1.048 179 V CA 2.044 64.298 62.300 -0.076 0.000 1.049 179 V CB -0.751 31.047 31.823 -0.042 0.000 0.672 179 V HN 0.481 nan 8.190 nan 0.000 0.457 180 R N 0.348 120.825 120.500 -0.040 0.000 2.152 180 R HA -0.201 4.139 4.340 0.000 0.000 0.232 180 R C 2.320 178.596 176.300 -0.039 0.000 1.117 180 R CA 1.768 57.852 56.100 -0.026 0.000 0.981 180 R CB -0.108 30.181 30.300 -0.017 0.000 0.870 180 R HN 0.504 nan 8.270 nan 0.000 0.451 181 K N 0.363 120.726 120.400 -0.062 0.000 2.044 181 K HA -0.032 4.288 4.320 0.000 0.000 0.204 181 K C 1.996 178.511 176.600 -0.142 0.000 1.049 181 K CA 0.823 57.061 56.287 -0.082 0.000 0.945 181 K CB 0.006 32.464 32.500 -0.070 0.000 0.724 181 K HN 0.175 nan 8.250 nan 0.000 0.440 182 L N 1.219 122.306 121.223 -0.228 0.000 2.362 182 L HA -0.081 4.259 4.340 0.000 0.000 0.219 182 L C 1.935 178.774 176.870 -0.053 0.000 1.134 182 L CA 0.492 55.133 54.840 -0.332 0.000 0.807 182 L CB -0.091 41.645 42.059 -0.538 0.000 0.927 182 L HN 0.249 nan 8.230 nan 0.000 0.447 183 L N -0.151 121.056 121.223 -0.027 0.000 2.558 183 L HA 0.154 4.494 4.340 0.000 0.000 0.225 183 L C 1.355 178.230 176.870 0.008 0.000 1.128 183 L CA -0.508 54.343 54.840 0.018 0.000 0.868 183 L CB -0.209 41.860 42.059 0.016 0.000 1.006 183 L HN 0.127 nan 8.230 nan 0.000 0.454 184 A N 0.580 123.391 122.820 -0.015 0.000 2.566 184 A HA 0.428 4.748 4.320 0.000 0.000 0.245 184 A C 0.584 178.170 177.584 0.004 0.000 1.056 184 A CA 0.839 52.869 52.037 -0.010 0.000 0.757 184 A CB -0.252 18.734 19.000 -0.024 0.000 0.979 184 A HN 0.323 nan 8.150 nan 0.000 0.508 185 G N 0.000 108.804 108.800 0.007 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.107 45.100 0.011 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925