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 2w4l_1_E DATA FIRST_RESID 12 DATA SEQUENCE YLEWPEYFMA VAFLSAQRSK DPNSQVGACI VNSENKIVGI GYNGMPNGCS DATA SEQUENCE DDVLPWRRTA ENKLDTKYPY VCHAELNAIM NKNLTDVKGC SMYVALFPCN DATA SEQUENCE ECAKLIIQAG IKEVIFMSDK YHDSDEATAA RLLFNMAGVT FRKFIPKCSK DATA SEQUENCE IVIDFDSINS RP 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 12 Y HA 0.000 nan 4.550 nan 0.000 0.201 12 Y C 0.000 175.879 175.900 -0.035 0.000 1.272 12 Y CA 0.000 58.082 58.100 -0.031 0.000 1.940 12 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 13 L N 3.676 124.979 121.223 0.133 0.000 2.361 13 L HA 0.323 4.663 4.340 -0.000 0.000 0.278 13 L C 0.286 177.230 176.870 0.123 0.000 1.113 13 L CA 0.430 55.304 54.840 0.057 0.000 0.849 13 L CB 0.272 42.374 42.059 0.073 0.000 1.155 13 L HN 0.689 nan 8.230 nan 0.000 0.452 14 E N 4.666 124.868 120.200 0.004 0.000 2.371 14 E HA -0.031 4.319 4.350 -0.000 0.000 0.257 14 E C 0.709 177.296 176.600 -0.021 0.000 1.134 14 E CA 0.003 56.410 56.400 0.013 0.000 0.919 14 E CB 0.546 30.153 29.700 -0.155 0.000 1.025 14 E HN 0.770 nan 8.360 nan 0.000 0.438 15 W N 0.814 122.106 121.300 -0.012 0.000 2.388 15 W HA -0.035 4.625 4.660 -0.000 0.000 0.294 15 W C -1.267 175.149 176.519 -0.172 0.000 1.212 15 W CA 0.764 57.995 57.345 -0.190 0.000 1.271 15 W CB -1.986 27.407 29.460 -0.111 0.000 1.126 15 W HN 0.394 nan 8.180 nan 0.000 0.535 16 P HA -0.111 nan 4.420 nan 0.000 0.217 16 P C 1.243 178.479 177.300 -0.107 0.000 1.151 16 P CA 2.127 65.198 63.100 -0.049 0.000 0.828 16 P CB -0.046 31.573 31.700 -0.135 0.000 0.788 17 E N -1.402 118.819 120.200 0.035 0.000 2.077 17 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 17 E C 1.955 178.536 176.600 -0.032 0.000 0.989 17 E CA 1.018 57.488 56.400 0.118 0.000 0.800 17 E CB -1.198 28.565 29.700 0.105 0.000 0.746 17 E HN 0.284 nan 8.360 nan 0.000 0.452 18 Y N 0.039 120.217 120.300 -0.204 0.000 2.097 18 Y HA -0.256 4.293 4.550 -0.000 0.000 0.282 18 Y C 1.676 177.413 175.900 -0.272 0.000 1.152 18 Y CA 1.579 59.523 58.100 -0.262 0.000 1.136 18 Y CB -0.386 37.842 38.460 -0.386 0.000 0.975 18 Y HN 0.002 nan 8.280 nan 0.000 0.498 19 F N -0.744 118.967 119.950 -0.399 0.000 2.186 19 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 19 F C 2.409 177.852 175.800 -0.595 0.000 1.090 19 F CA 1.541 59.116 58.000 -0.708 0.000 1.307 19 F CB -1.096 37.194 39.000 -1.183 0.000 1.019 19 F HN 0.193 nan 8.300 nan 0.000 0.489 20 M N 0.491 119.884 119.600 -0.346 0.000 2.175 20 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 20 M C 2.219 178.548 176.300 0.049 0.000 1.063 20 M CA 1.657 56.894 55.300 -0.105 0.000 1.119 20 M CB -0.822 31.554 32.600 -0.374 0.000 1.377 20 M HN 0.046 nan 8.290 nan 0.000 0.415 21 A N -1.021 121.751 122.820 -0.080 0.000 1.933 21 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 21 A C 2.166 179.731 177.584 -0.032 0.000 1.175 21 A CA 1.891 53.903 52.037 -0.042 0.000 0.628 21 A CB -1.211 17.739 19.000 -0.084 0.000 0.814 21 A HN 0.359 nan 8.150 nan 0.000 0.444 22 V N -0.101 119.704 119.914 -0.181 0.000 2.343 22 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 22 V C 3.056 179.154 176.094 0.007 0.000 1.051 22 V CA 1.933 64.151 62.300 -0.136 0.000 1.036 22 V CB -1.281 30.393 31.823 -0.248 0.000 0.654 22 V HN 0.627 nan 8.190 nan 0.000 0.451 23 A N -0.469 122.385 122.820 0.056 0.000 1.883 23 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 23 A C 2.084 179.713 177.584 0.076 0.000 1.186 23 A CA 2.033 54.124 52.037 0.090 0.000 0.624 23 A CB -0.815 18.265 19.000 0.133 0.000 0.822 23 A HN 0.477 nan 8.150 nan 0.000 0.444 24 F N -0.928 119.026 119.950 0.008 0.000 2.171 24 F HA -0.125 4.401 4.527 -0.000 0.000 0.300 24 F C 2.093 177.890 175.800 -0.006 0.000 1.090 24 F CA 1.304 59.312 58.000 0.013 0.000 1.293 24 F CB -0.199 38.809 39.000 0.015 0.000 1.013 24 F HN 0.281 nan 8.300 nan 0.000 0.486 25 L N -0.508 120.803 121.223 0.148 0.000 2.056 25 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 25 L C 2.329 179.208 176.870 0.015 0.000 1.078 25 L CA 1.743 56.620 54.840 0.063 0.000 0.749 25 L CB -0.964 41.115 42.059 0.035 0.000 0.901 25 L HN -0.082 nan 8.230 nan 0.000 0.433 26 S N -0.027 115.688 115.700 0.025 0.000 2.399 26 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 26 S C 2.106 176.681 174.600 -0.042 0.000 1.022 26 S CA 0.977 59.187 58.200 0.017 0.000 0.983 26 S CB -0.617 62.650 63.200 0.111 0.000 0.803 26 S HN 0.664 nan 8.310 nan 0.000 0.480 27 A N 1.443 124.250 122.820 -0.022 0.000 1.978 27 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 27 A C 2.004 179.523 177.584 -0.107 0.000 1.170 27 A CA 1.261 53.271 52.037 -0.045 0.000 0.636 27 A CB -0.547 18.390 19.000 -0.105 0.000 0.810 27 A HN 0.572 nan 8.150 nan 0.000 0.448 28 Q N -0.906 118.830 119.800 -0.106 0.000 2.436 28 Q HA -0.029 4.311 4.340 -0.000 0.000 0.209 28 Q C 1.810 177.686 176.000 -0.207 0.000 0.965 28 Q CA 0.333 56.066 55.803 -0.117 0.000 0.910 28 Q CB -0.058 28.644 28.738 -0.059 0.000 0.980 28 Q HN 0.529 nan 8.270 nan 0.000 0.491 29 R N 0.298 120.570 120.500 -0.379 0.000 2.235 29 R HA 0.038 4.378 4.340 -0.000 0.000 0.213 29 R C 1.011 176.948 176.300 -0.605 0.000 1.059 29 R CA 0.151 55.875 56.100 -0.626 0.000 0.997 29 R CB -0.068 29.501 30.300 -1.218 0.000 0.884 29 R HN 0.009 nan 8.270 nan 0.000 0.462 30 S N 0.992 116.456 115.700 -0.393 0.000 2.562 30 S HA 0.044 4.514 4.470 -0.000 0.000 0.281 30 S C 0.834 175.330 174.600 -0.173 0.000 1.333 30 S CA -0.104 58.036 58.200 -0.099 0.000 1.052 30 S CB 0.826 64.026 63.200 -0.001 0.000 0.884 30 S HN 0.145 nan 8.310 nan 0.000 0.506 31 K N 2.074 122.368 120.400 -0.177 0.000 2.404 31 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 31 K C -0.047 175.941 176.600 -1.020 0.000 1.023 31 K CA -0.156 55.908 56.287 -0.372 0.000 1.094 31 K CB 0.112 32.551 32.500 -0.100 0.000 0.841 31 K HN 0.533 nan 8.250 nan 0.000 0.523 32 D N 2.635 122.379 120.400 -1.093 0.000 2.358 32 D HA 0.005 4.645 4.640 -0.000 0.000 0.258 32 D C -1.582 174.357 176.300 -0.601 0.000 1.223 32 D CA -1.859 51.390 54.000 -1.252 0.000 0.886 32 D CB 1.337 41.820 40.800 -0.529 0.000 1.120 32 D HN 0.007 nan 8.370 nan 0.000 0.482 33 P HA 0.020 nan 4.420 nan 0.000 0.245 33 P C 0.258 177.482 177.300 -0.127 0.000 1.212 33 P CA 0.388 63.333 63.100 -0.258 0.000 0.774 33 P CB 0.649 32.230 31.700 -0.198 0.000 0.999 34 N N -1.160 117.483 118.700 -0.094 0.000 2.317 34 N HA 0.046 4.786 4.740 -0.000 0.000 0.199 34 N C 0.069 175.578 175.510 -0.001 0.000 1.145 34 N CA 0.355 53.393 53.050 -0.020 0.000 0.882 34 N CB 0.786 39.288 38.487 0.025 0.000 1.113 34 N HN 0.035 nan 8.380 nan 0.000 0.486 35 S N 0.657 116.345 115.700 -0.020 0.000 2.614 35 S HA 0.475 4.945 4.470 -0.000 0.000 0.275 35 S C -1.901 172.683 174.600 -0.026 0.000 1.161 35 S CA -0.525 57.677 58.200 0.004 0.000 0.969 35 S CB 1.250 64.478 63.200 0.047 0.000 1.059 35 S HN -0.055 nan 8.310 nan 0.000 0.482 36 Q N 2.395 122.176 119.800 -0.032 0.000 2.330 36 Q HA 0.725 5.065 4.340 -0.000 0.000 0.269 36 Q C -1.199 174.764 176.000 -0.061 0.000 1.022 36 Q CA -0.645 55.133 55.803 -0.042 0.000 0.796 36 Q CB 2.170 30.870 28.738 -0.063 0.000 1.271 36 Q HN 0.515 nan 8.270 nan 0.000 0.450 37 V N 0.972 120.863 119.914 -0.039 0.000 2.789 37 V HA 0.962 5.082 4.120 -0.000 0.000 0.311 37 V C -0.002 176.071 176.094 -0.035 0.000 1.073 37 V CA -0.772 61.476 62.300 -0.086 0.000 0.921 37 V CB 2.243 34.028 31.823 -0.062 0.000 1.009 37 V HN 0.799 nan 8.190 nan 0.000 0.426 38 G N 1.576 110.316 108.800 -0.101 0.000 2.533 38 G HA2 0.889 4.848 3.960 -0.000 0.000 0.304 38 G HA3 0.889 4.848 3.960 -0.000 0.000 0.304 38 G C -1.158 173.741 174.900 -0.001 0.000 1.263 38 G CA -0.316 44.778 45.100 -0.009 0.000 0.964 38 G HN 1.210 nan 8.290 nan 0.000 0.479 39 A N -0.884 121.968 122.820 0.052 0.000 2.515 39 A HA 0.704 5.024 4.320 -0.000 0.000 0.298 39 A C -1.140 176.490 177.584 0.077 0.000 1.059 39 A CA -0.561 51.515 52.037 0.065 0.000 0.698 39 A CB 1.590 20.620 19.000 0.051 0.000 1.289 39 A HN 1.638 nan 8.150 nan 0.000 0.404 40 C N 2.876 122.235 119.300 0.099 0.000 2.481 40 C HA 0.747 5.207 4.460 -0.000 0.000 0.324 40 C C -0.997 174.041 174.990 0.080 0.000 1.170 40 C CA -0.555 58.510 59.018 0.078 0.000 1.361 40 C CB -0.490 27.289 27.740 0.066 0.000 1.977 40 C HN 0.690 nan 8.230 nan 0.000 0.459 41 I N 6.006 126.592 120.570 0.026 0.000 2.377 41 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 41 I C -0.468 175.607 176.117 -0.070 0.000 0.987 41 I CA -0.474 60.826 61.300 0.000 0.000 1.185 41 I CB 1.687 39.686 38.000 -0.001 0.000 1.341 41 I HN 0.291 nan 8.210 nan 0.000 0.455 42 V N 5.597 125.444 119.914 -0.112 0.000 2.638 42 V HA 0.293 4.412 4.120 -0.000 0.000 0.306 42 V C -0.234 175.775 176.094 -0.142 0.000 1.052 42 V CA -0.803 61.348 62.300 -0.249 0.000 0.885 42 V CB 1.975 33.424 31.823 -0.623 0.000 0.999 42 V HN 0.891 nan 8.190 nan 0.000 0.424 43 N N 2.713 121.347 118.700 -0.111 0.000 2.405 43 N HA 0.146 4.886 4.740 -0.000 0.000 0.269 43 N C 1.232 176.697 175.510 -0.075 0.000 1.249 43 N CA -0.007 53.002 53.050 -0.068 0.000 0.974 43 N CB 0.512 38.974 38.487 -0.041 0.000 1.204 43 N HN 0.532 nan 8.380 nan 0.000 0.565 44 S N -1.943 113.724 115.700 -0.055 0.000 2.507 44 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 44 S C 0.428 174.984 174.600 -0.074 0.000 0.988 44 S CA 0.487 58.650 58.200 -0.061 0.000 0.944 44 S CB -0.383 62.792 63.200 -0.041 0.000 0.762 44 S HN 0.619 nan 8.310 nan 0.000 0.526 45 E N 1.461 121.626 120.200 -0.059 0.000 2.419 45 E HA 0.208 4.558 4.350 -0.000 0.000 0.190 45 E C -0.264 176.311 176.600 -0.042 0.000 1.040 45 E CA -0.290 56.078 56.400 -0.053 0.000 0.900 45 E CB -0.551 29.131 29.700 -0.030 0.000 1.054 45 E HN 0.388 nan 8.360 nan 0.000 0.462 46 N N 0.401 119.069 118.700 -0.053 0.000 2.721 46 N HA -0.188 4.551 4.740 -0.000 0.000 0.249 46 N C -0.190 175.416 175.510 0.160 0.000 1.072 46 N CA 1.429 54.517 53.050 0.063 0.000 0.710 46 N CB -1.887 36.663 38.487 0.105 0.000 0.993 46 N HN 0.435 nan 8.380 nan 0.000 0.547 47 K N 0.197 120.624 120.400 0.045 0.000 2.156 47 K HA 0.601 4.921 4.320 -0.000 0.000 0.271 47 K C 0.525 177.139 176.600 0.023 0.000 0.995 47 K CA -0.467 55.863 56.287 0.072 0.000 0.890 47 K CB 0.629 33.151 32.500 0.037 0.000 1.073 47 K HN 0.308 nan 8.250 nan 0.000 0.454 48 I N 3.184 123.811 120.570 0.094 0.000 2.505 48 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 48 I C 1.391 177.524 176.117 0.028 0.000 1.104 48 I CA -0.100 61.227 61.300 0.045 0.000 1.387 48 I CB 1.164 39.246 38.000 0.137 0.000 1.404 48 I HN 0.621 nan 8.210 nan 0.000 0.528 49 V N 2.828 122.740 119.914 -0.004 0.000 3.643 49 V HA 0.569 4.689 4.120 -0.000 0.000 0.280 49 V C 0.620 176.721 176.094 0.011 0.000 1.351 49 V CA 0.233 62.536 62.300 0.004 0.000 1.073 49 V CB 0.047 31.865 31.823 -0.008 0.000 0.863 49 V HN 0.795 nan 8.190 nan 0.000 0.436 50 G N 0.170 108.978 108.800 0.014 0.000 2.691 50 G HA2 0.652 4.612 3.960 -0.000 0.000 0.298 50 G HA3 0.652 4.612 3.960 -0.000 0.000 0.298 50 G C -1.638 173.281 174.900 0.032 0.000 1.471 50 G CA -0.615 44.498 45.100 0.021 0.000 0.912 50 G HN 0.183 nan 8.290 nan 0.000 0.553 51 I N 0.700 121.297 120.570 0.044 0.000 2.608 51 I HA 0.799 4.969 4.170 -0.000 0.000 0.295 51 I C 0.443 176.595 176.117 0.060 0.000 1.049 51 I CA -0.857 60.483 61.300 0.066 0.000 1.063 51 I CB 2.704 40.759 38.000 0.092 0.000 1.248 51 I HN 0.762 nan 8.210 nan 0.000 0.424 52 G N 3.774 112.616 108.800 0.070 0.000 2.690 52 G HA2 0.749 4.708 3.960 -0.000 0.000 0.293 52 G HA3 0.749 4.708 3.960 -0.000 0.000 0.293 52 G C -1.940 173.023 174.900 0.106 0.000 1.399 52 G CA -0.478 44.625 45.100 0.006 0.000 0.890 52 G HN 0.602 nan 8.290 nan 0.000 0.485 53 Y N -0.839 119.483 120.300 0.037 0.000 2.644 53 Y HA 0.654 5.203 4.550 -0.000 0.000 0.338 53 Y C -0.286 175.654 175.900 0.066 0.000 1.119 53 Y CA -1.928 56.191 58.100 0.031 0.000 1.060 53 Y CB 1.005 39.475 38.460 0.018 0.000 1.294 53 Y HN 0.553 nan 8.280 nan 0.000 0.472 54 N N 0.722 119.554 118.700 0.221 0.000 2.520 54 N HA 0.589 5.329 4.740 -0.000 0.000 0.273 54 N C -0.220 175.470 175.510 0.299 0.000 1.155 54 N CA 0.410 53.582 53.050 0.203 0.000 0.967 54 N CB 1.487 40.096 38.487 0.204 0.000 1.092 54 N HN 1.224 nan 8.380 nan 0.000 0.457 55 G N 0.246 109.202 108.800 0.259 0.000 2.495 55 G HA2 0.357 4.317 3.960 -0.000 0.000 0.294 55 G HA3 0.357 4.317 3.960 -0.000 0.000 0.294 55 G C -0.829 174.179 174.900 0.179 0.000 1.397 55 G CA -0.826 44.492 45.100 0.363 0.000 0.790 55 G HN 0.391 nan 8.290 nan 0.000 0.486 56 M N 0.610 120.285 119.600 0.126 0.000 2.228 56 M HA 0.335 4.815 4.480 -0.000 0.000 0.326 56 M C -2.066 174.234 176.300 0.001 0.000 1.122 56 M CA -2.118 53.167 55.300 -0.025 0.000 1.161 56 M CB -0.092 32.438 32.600 -0.117 0.000 1.437 56 M HN 0.188 nan 8.290 nan 0.000 0.465 57 P HA 0.094 nan 4.420 nan 0.000 0.272 57 P C -0.675 176.618 177.300 -0.011 0.000 1.240 57 P CA -0.368 62.722 63.100 -0.017 0.000 0.791 57 P CB 0.202 31.892 31.700 -0.016 0.000 0.978 58 N N 0.886 119.580 118.700 -0.011 0.000 2.359 58 N HA 0.137 4.877 4.740 -0.000 0.000 0.261 58 N C 1.561 177.069 175.510 -0.004 0.000 1.267 58 N CA 1.723 54.772 53.050 -0.003 0.000 0.864 58 N CB -0.508 37.976 38.487 -0.005 0.000 1.063 58 N HN 0.796 nan 8.380 nan 0.000 0.474 59 G N 0.780 109.582 108.800 0.002 0.000 2.179 59 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.260 59 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.260 59 G C 0.539 175.429 174.900 -0.016 0.000 0.977 59 G CA 0.314 45.412 45.100 -0.004 0.000 0.641 59 G HN 0.658 nan 8.290 nan 0.000 0.533 60 C N 1.044 120.331 119.300 -0.021 0.000 2.994 60 C HA 0.597 5.057 4.460 -0.000 0.000 0.284 60 C C 1.901 176.864 174.990 -0.044 0.000 1.404 60 C CA 0.545 59.532 59.018 -0.052 0.000 1.775 60 C CB -0.249 27.446 27.740 -0.076 0.000 2.458 60 C HN 0.415 nan 8.230 nan 0.000 0.593 61 S N 0.351 116.056 115.700 0.008 0.000 2.557 61 S HA 0.012 4.482 4.470 -0.000 0.000 0.223 61 S C 0.492 175.139 174.600 0.079 0.000 0.969 61 S CA 0.233 58.472 58.200 0.065 0.000 0.927 61 S CB -0.221 63.045 63.200 0.110 0.000 0.806 61 S HN 0.538 nan 8.310 nan 0.000 0.489 62 D N 2.900 123.321 120.400 0.035 0.000 3.038 62 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 62 D C -0.391 175.932 176.300 0.039 0.000 1.245 62 D CA -0.131 53.892 54.000 0.039 0.000 0.871 62 D CB -0.682 40.128 40.800 0.017 0.000 1.089 62 D HN 0.056 nan 8.370 nan 0.000 0.464 63 D N -0.192 120.256 120.400 0.079 0.000 2.701 63 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 63 D C 1.074 177.387 176.300 0.020 0.000 1.155 63 D CA 0.382 54.441 54.000 0.099 0.000 0.649 63 D CB -1.043 39.823 40.800 0.109 0.000 1.050 63 D HN 0.328 nan 8.370 nan 0.000 0.425 64 V N -1.026 118.860 119.914 -0.047 0.000 3.048 64 V HA 0.138 4.258 4.120 -0.000 0.000 0.241 64 V C 1.036 177.025 176.094 -0.175 0.000 1.129 64 V CA 0.286 62.532 62.300 -0.091 0.000 1.128 64 V CB 0.409 32.177 31.823 -0.093 0.000 0.849 64 V HN 0.209 nan 8.190 nan 0.000 0.475 65 L N 2.917 123.973 121.223 -0.277 0.000 2.436 65 L HA 0.379 4.719 4.340 -0.000 0.000 0.265 65 L C -2.006 174.611 176.870 -0.422 0.000 1.168 65 L CA -1.628 52.943 54.840 -0.447 0.000 0.815 65 L CB 0.528 42.226 42.059 -0.602 0.000 1.109 65 L HN 0.215 nan 8.230 nan 0.000 0.462 66 P HA 0.005 nan 4.420 nan 0.000 0.279 66 P C -0.556 176.580 177.300 -0.273 0.000 1.239 66 P CA -0.152 62.837 63.100 -0.186 0.000 0.789 66 P CB 0.581 32.250 31.700 -0.052 0.000 0.933 67 W N 1.660 122.951 121.300 -0.015 0.000 3.107 67 W HA 0.105 4.765 4.660 -0.000 0.000 0.293 67 W C 1.455 177.941 176.519 -0.055 0.000 1.239 67 W CA -0.364 56.961 57.345 -0.033 0.000 1.653 67 W CB 0.321 29.769 29.460 -0.021 0.000 1.068 67 W HN 0.309 nan 8.180 nan 0.000 0.615 68 R N 0.860 121.455 120.500 0.159 0.000 2.774 68 R HA 0.283 4.623 4.340 -0.000 0.000 0.269 68 R C 0.738 177.070 176.300 0.053 0.000 1.068 68 R CA -0.081 56.083 56.100 0.106 0.000 1.180 68 R CB 0.479 30.834 30.300 0.092 0.000 1.077 68 R HN 0.108 nan 8.270 nan 0.000 0.513 69 R N -0.405 120.149 120.500 0.091 0.000 2.307 69 R HA 0.064 4.404 4.340 -0.000 0.000 0.200 69 R C 0.018 176.460 176.300 0.237 0.000 0.893 69 R CA 0.760 56.966 56.100 0.176 0.000 1.042 69 R CB 0.859 31.276 30.300 0.195 0.000 1.059 69 R HN 0.859 nan 8.270 nan 0.000 0.530 70 T N -1.566 113.074 114.554 0.143 0.000 2.900 70 T HA 0.836 5.185 4.350 -0.000 0.000 0.295 70 T C -0.739 174.012 174.700 0.086 0.000 1.044 70 T CA -0.715 61.452 62.100 0.112 0.000 0.995 70 T CB 2.520 71.437 68.868 0.082 0.000 1.072 70 T HN 0.107 nan 8.240 nan 0.000 0.473 71 A N 1.454 124.317 122.820 0.072 0.000 2.566 71 A HA 0.645 4.965 4.320 -0.000 0.000 0.290 71 A C 0.692 178.302 177.584 0.043 0.000 1.071 71 A CA -0.269 51.802 52.037 0.057 0.000 0.658 71 A CB 0.755 19.794 19.000 0.064 0.000 1.285 71 A HN 0.812 nan 8.150 nan 0.000 0.427 72 E N 0.594 120.815 120.200 0.034 0.000 2.110 72 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 72 E C -0.000 176.614 176.600 0.024 0.000 0.988 72 E CA 1.039 57.454 56.400 0.025 0.000 0.804 72 E CB 0.106 29.819 29.700 0.021 0.000 0.745 72 E HN 0.506 nan 8.360 nan 0.000 0.458 73 N N 0.055 118.774 118.700 0.031 0.000 2.284 73 N HA 0.034 4.774 4.740 -0.000 0.000 0.300 73 N C 0.373 175.907 175.510 0.039 0.000 1.047 73 N CA -0.203 52.863 53.050 0.028 0.000 0.821 73 N CB 1.797 40.300 38.487 0.027 0.000 1.337 73 N HN -0.191 nan 8.380 nan 0.000 0.482 74 K N 2.654 123.070 120.400 0.026 0.000 2.113 74 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 74 K C 1.363 177.982 176.600 0.031 0.000 1.047 74 K CA 1.431 57.735 56.287 0.029 0.000 0.928 74 K CB -0.298 32.197 32.500 -0.009 0.000 0.716 74 K HN 0.522 nan 8.250 nan 0.000 0.446 75 L N 1.287 122.528 121.223 0.031 0.000 2.456 75 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 75 L C 0.691 177.679 176.870 0.197 0.000 1.148 75 L CA 1.543 56.433 54.840 0.083 0.000 0.825 75 L CB -0.496 41.617 42.059 0.091 0.000 0.937 75 L HN 0.173 nan 8.230 nan 0.000 0.450 76 D N -1.305 119.170 120.400 0.125 0.000 2.342 76 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 76 D C 1.020 177.387 176.300 0.111 0.000 1.101 76 D CA 0.265 54.331 54.000 0.110 0.000 0.837 76 D CB 0.324 41.164 40.800 0.066 0.000 0.938 76 D HN 0.340 nan 8.370 nan 0.000 0.508 77 T N -2.557 112.078 114.554 0.136 0.000 2.938 77 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 77 T C 1.245 175.994 174.700 0.081 0.000 1.028 77 T CA -0.796 61.367 62.100 0.105 0.000 1.005 77 T CB 2.256 71.238 68.868 0.191 0.000 1.157 77 T HN -0.063 nan 8.240 nan 0.000 0.550 78 K N -0.431 119.910 120.400 -0.098 0.000 2.217 78 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 78 K C 1.395 177.894 176.600 -0.169 0.000 1.051 78 K CA 0.972 57.163 56.287 -0.159 0.000 0.952 78 K CB -0.617 31.734 32.500 -0.249 0.000 0.736 78 K HN 0.602 nan 8.250 nan 0.000 0.453 79 Y N 2.007 122.287 120.300 -0.033 0.000 2.165 79 Y HA -0.074 4.476 4.550 -0.000 0.000 0.286 79 Y C -0.492 175.276 175.900 -0.219 0.000 1.155 79 Y CA 0.871 58.920 58.100 -0.084 0.000 1.164 79 Y CB -1.564 36.857 38.460 -0.066 0.000 0.978 79 Y HN 0.212 nan 8.280 nan 0.000 0.513 80 P HA -0.131 nan 4.420 nan 0.000 0.225 80 P C 0.277 177.220 177.300 -0.594 0.000 1.148 80 P CA 1.658 64.412 63.100 -0.576 0.000 0.779 80 P CB -0.112 31.008 31.700 -0.967 0.000 0.780 81 Y N -2.837 117.409 120.300 -0.090 0.000 2.526 81 Y HA 0.218 4.768 4.550 -0.000 0.000 0.265 81 Y C 1.155 176.969 175.900 -0.142 0.000 1.092 81 Y CA -0.543 57.479 58.100 -0.131 0.000 1.277 81 Y CB -0.390 37.958 38.460 -0.188 0.000 1.228 81 Y HN -0.313 nan 8.280 nan 0.000 0.507 82 V N 1.292 121.201 119.914 -0.009 0.000 2.614 82 V HA 0.155 4.275 4.120 -0.000 0.000 0.291 82 V C -0.262 175.831 176.094 -0.001 0.000 1.049 82 V CA -0.696 61.600 62.300 -0.006 0.000 1.038 82 V CB 0.337 32.185 31.823 0.041 0.000 0.980 82 V HN 0.353 nan 8.190 nan 0.000 0.481 83 C N 6.837 126.158 119.300 0.035 0.000 2.307 83 C HA 0.486 4.945 4.460 -0.000 0.000 0.340 83 C C 0.392 175.466 174.990 0.140 0.000 1.275 83 C CA -0.708 58.320 59.018 0.016 0.000 1.811 83 C CB -0.563 27.174 27.740 -0.006 0.000 2.372 83 C HN 0.974 nan 8.230 nan 0.000 0.531 84 H N 0.915 119.997 119.070 0.020 0.000 2.679 84 H HA 0.209 4.765 4.556 -0.000 0.000 0.369 84 H C 1.222 176.553 175.328 0.004 0.000 1.178 84 H CA 0.002 56.067 56.048 0.028 0.000 1.419 84 H CB 0.921 30.698 29.762 0.024 0.000 1.458 84 H HN 0.842 nan 8.280 nan 0.000 0.605 85 A N 2.470 125.370 122.820 0.133 0.000 1.940 85 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 85 A C 2.019 179.629 177.584 0.043 0.000 1.176 85 A CA 1.824 53.896 52.037 0.058 0.000 0.631 85 A CB -0.359 18.672 19.000 0.053 0.000 0.814 85 A HN 0.799 nan 8.150 nan 0.000 0.446 86 E N -0.226 120.012 120.200 0.065 0.000 2.072 86 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 86 E C 1.944 178.565 176.600 0.034 0.000 0.985 86 E CA 1.035 57.464 56.400 0.047 0.000 0.801 86 E CB -0.378 29.355 29.700 0.054 0.000 0.750 86 E HN 0.628 nan 8.360 nan 0.000 0.452 87 L N 0.975 122.221 121.223 0.040 0.000 2.012 87 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 87 L C 1.736 178.599 176.870 -0.011 0.000 1.073 87 L CA 1.490 56.336 54.840 0.009 0.000 0.748 87 L CB -0.172 41.884 42.059 -0.004 0.000 0.891 87 L HN 0.132 nan 8.230 nan 0.000 0.431 88 N N 0.197 118.882 118.700 -0.026 0.000 2.244 88 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 88 N C 1.776 177.256 175.510 -0.050 0.000 1.016 88 N CA 1.410 54.419 53.050 -0.068 0.000 0.866 88 N CB -0.308 38.085 38.487 -0.156 0.000 0.980 88 N HN 0.539 nan 8.380 nan 0.000 0.430 89 A N 1.073 123.880 122.820 -0.022 0.000 1.898 89 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 89 A C 2.334 179.919 177.584 0.001 0.000 1.181 89 A CA 0.765 52.801 52.037 -0.001 0.000 0.620 89 A CB -0.549 18.462 19.000 0.018 0.000 0.819 89 A HN 0.180 nan 8.150 nan 0.000 0.442 90 I N -0.567 120.004 120.570 0.002 0.000 2.179 90 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 90 I C 2.313 178.428 176.117 -0.003 0.000 1.088 90 I CA 1.186 62.488 61.300 0.002 0.000 1.357 90 I CB -0.249 37.755 38.000 0.006 0.000 1.051 90 I HN 0.245 nan 8.210 nan 0.000 0.409 91 M N -0.106 119.488 119.600 -0.010 0.000 2.476 91 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 91 M C 1.392 177.685 176.300 -0.012 0.000 1.079 91 M CA 1.180 56.472 55.300 -0.013 0.000 1.104 91 M CB -1.349 31.239 32.600 -0.020 0.000 1.409 91 M HN 0.217 nan 8.290 nan 0.000 0.467 92 N N 1.052 119.744 118.700 -0.013 0.000 2.422 92 N HA 0.039 4.778 4.740 -0.000 0.000 0.181 92 N C -0.101 175.412 175.510 0.006 0.000 1.080 92 N CA 0.432 53.478 53.050 -0.007 0.000 0.893 92 N CB 0.461 38.942 38.487 -0.010 0.000 0.973 92 N HN 0.304 nan 8.380 nan 0.000 0.456 93 K N 0.232 120.635 120.400 0.005 0.000 2.664 93 K HA 0.186 4.505 4.320 -0.000 0.000 0.298 93 K C -1.651 174.952 176.600 0.005 0.000 1.152 93 K CA -0.294 55.998 56.287 0.008 0.000 1.038 93 K CB 0.295 32.803 32.500 0.013 0.000 1.342 93 K HN -0.070 nan 8.250 nan 0.000 0.496 94 N N 3.842 122.544 118.700 0.003 0.000 2.918 94 N HA 0.093 4.833 4.740 -0.000 0.000 0.247 94 N C -0.311 175.201 175.510 0.004 0.000 1.117 94 N CA -0.553 52.499 53.050 0.003 0.000 1.005 94 N CB 0.266 38.754 38.487 0.002 0.000 1.297 94 N HN 0.271 nan 8.380 nan 0.000 0.513 95 L N 0.610 121.836 121.223 0.005 0.000 2.752 95 L HA 0.281 4.621 4.340 -0.000 0.000 0.251 95 L C 0.691 177.563 176.870 0.004 0.000 1.436 95 L CA 0.056 54.900 54.840 0.005 0.000 1.181 95 L CB -1.955 40.108 42.059 0.007 0.000 1.414 95 L HN 0.415 nan 8.230 nan 0.000 0.448 96 T N -0.965 113.591 114.554 0.003 0.000 13.332 96 T HA -0.278 4.072 4.350 -0.000 0.000 0.417 96 T C 0.261 174.962 174.700 0.002 0.000 1.456 96 T CA 1.740 63.841 62.100 0.002 0.000 2.379 96 T CB -1.522 67.347 68.868 0.002 0.000 2.783 96 T HN 0.989 nan 8.240 nan 0.000 0.576 97 D N -0.337 120.064 120.400 0.002 0.000 2.692 97 D HA 0.501 5.141 4.640 -0.000 0.000 0.290 97 D C -0.063 176.237 176.300 0.000 0.000 1.281 97 D CA -0.246 53.755 54.000 0.002 0.000 0.804 97 D CB 1.044 41.845 40.800 0.002 0.000 1.331 97 D HN 0.803 nan 8.370 nan 0.000 0.432 98 V N -2.763 117.152 119.914 0.000 0.000 3.006 98 V HA 0.425 4.545 4.120 -0.000 0.000 0.357 98 V C -0.089 176.003 176.094 -0.002 0.000 1.377 98 V CA -0.606 61.693 62.300 -0.003 0.000 1.198 98 V CB -0.785 31.037 31.823 -0.002 0.000 1.216 98 V HN 0.397 nan 8.190 nan 0.000 0.520 99 K N 1.605 122.004 120.400 -0.000 0.000 2.412 99 K HA 0.527 4.847 4.320 -0.000 0.000 0.281 99 K C 1.298 177.896 176.600 -0.002 0.000 1.027 99 K CA 0.694 56.982 56.287 0.002 0.000 0.989 99 K CB 0.766 33.268 32.500 0.004 0.000 0.935 99 K HN 0.703 nan 8.250 nan 0.000 0.475 100 G N 1.673 110.472 108.800 -0.002 0.000 2.179 100 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 100 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 100 G C 0.318 175.209 174.900 -0.014 0.000 0.977 100 G CA -0.039 45.058 45.100 -0.006 0.000 0.641 100 G HN 0.628 nan 8.290 nan 0.000 0.533 101 C N 0.608 119.898 119.300 -0.017 0.000 2.403 101 C HA 0.795 5.255 4.460 -0.000 0.000 0.361 101 C C 1.060 176.030 174.990 -0.033 0.000 1.274 101 C CA -0.043 58.959 59.018 -0.027 0.000 2.433 101 C CB 1.435 29.159 27.740 -0.027 0.000 2.323 101 C HN 0.534 nan 8.230 nan 0.000 0.614 102 S N 0.841 116.518 115.700 -0.039 0.000 2.503 102 S HA 0.595 5.065 4.470 -0.000 0.000 0.301 102 S C -0.682 173.892 174.600 -0.044 0.000 1.087 102 S CA -0.391 57.773 58.200 -0.059 0.000 1.042 102 S CB 1.324 64.489 63.200 -0.058 0.000 1.043 102 S HN 0.730 nan 8.310 nan 0.000 0.489 103 M N 3.459 123.009 119.600 -0.084 0.000 2.227 103 M HA 0.473 4.953 4.480 -0.000 0.000 0.335 103 M C -2.054 174.196 176.300 -0.083 0.000 1.053 103 M CA -0.587 54.698 55.300 -0.024 0.000 0.973 103 M CB 0.739 33.323 32.600 -0.026 0.000 1.623 103 M HN 0.687 nan 8.290 nan 0.000 0.434 104 Y N 3.996 124.288 120.300 -0.012 0.000 2.341 104 Y HA 0.585 5.134 4.550 -0.000 0.000 0.340 104 Y C -0.278 175.642 175.900 0.033 0.000 0.997 104 Y CA -0.415 57.693 58.100 0.013 0.000 1.149 104 Y CB 1.517 39.978 38.460 0.002 0.000 1.171 104 Y HN 0.483 nan 8.280 nan 0.000 0.494 105 V N 2.837 122.854 119.914 0.172 0.000 2.962 105 V HA 0.662 4.782 4.120 -0.000 0.000 0.313 105 V C 0.365 176.551 176.094 0.154 0.000 1.099 105 V CA -0.382 61.992 62.300 0.124 0.000 0.971 105 V CB 1.920 33.787 31.823 0.074 0.000 1.028 105 V HN 0.867 nan 8.190 nan 0.000 0.430 106 A N 4.859 127.684 122.820 0.008 0.000 1.898 106 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 106 A C 0.578 178.238 177.584 0.126 0.000 1.181 106 A CA 1.545 53.525 52.037 -0.095 0.000 0.620 106 A CB -0.210 18.451 19.000 -0.566 0.000 0.819 106 A HN 0.806 nan 8.150 nan 0.000 0.442 107 L N -2.387 118.906 121.223 0.116 0.000 2.354 107 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 107 L C -0.652 176.343 176.870 0.208 0.000 1.005 107 L CA -1.051 53.903 54.840 0.189 0.000 0.819 107 L CB 1.438 43.572 42.059 0.124 0.000 1.311 107 L HN 0.278 nan 8.230 nan 0.000 0.423 108 F N 5.835 125.816 119.950 0.051 0.000 2.612 108 F HA 0.231 4.758 4.527 -0.000 0.000 0.389 108 F C -1.721 174.049 175.800 -0.050 0.000 1.055 108 F CA -0.798 57.096 58.000 -0.178 0.000 1.232 108 F CB 0.069 38.771 39.000 -0.496 0.000 1.044 108 F HN 0.424 nan 8.300 nan 0.000 0.560 109 P HA 0.018 nan 4.420 nan 0.000 0.266 109 P C -0.499 176.710 177.300 -0.153 0.000 1.195 109 P CA -0.498 62.460 63.100 -0.236 0.000 0.768 109 P CB 0.133 31.728 31.700 -0.175 0.000 0.838 110 C N 2.440 121.729 119.300 -0.018 0.000 2.705 110 C HA 0.139 4.599 4.460 -0.000 0.000 0.348 110 C C 2.076 177.018 174.990 -0.080 0.000 1.386 110 C CA -0.271 58.752 59.018 0.010 0.000 2.361 110 C CB -0.366 27.429 27.740 0.092 0.000 2.486 110 C HN 0.688 nan 8.230 nan 0.000 0.728 111 N N 1.007 119.655 118.700 -0.087 0.000 2.309 111 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 111 N C 1.150 176.576 175.510 -0.139 0.000 1.018 111 N CA 1.404 54.360 53.050 -0.157 0.000 0.876 111 N CB -0.506 37.910 38.487 -0.118 0.000 0.972 111 N HN 0.813 nan 8.380 nan 0.000 0.434 112 E N 0.875 121.027 120.200 -0.081 0.000 2.107 112 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 112 E C 2.104 178.668 176.600 -0.060 0.000 0.982 112 E CA 0.619 56.974 56.400 -0.074 0.000 0.809 112 E CB -0.504 29.150 29.700 -0.077 0.000 0.756 112 E HN 0.406 nan 8.360 nan 0.000 0.459 113 C N 0.974 120.260 119.300 -0.024 0.000 2.440 113 C HA 0.031 4.491 4.460 -0.000 0.000 0.278 113 C C 2.859 177.837 174.990 -0.020 0.000 1.295 113 C CA 0.523 59.544 59.018 0.005 0.000 1.738 113 C CB -0.972 26.808 27.740 0.066 0.000 1.987 113 C HN 0.472 nan 8.230 nan 0.000 0.492 114 A N 1.204 123.940 122.820 -0.141 0.000 1.892 114 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 114 A C 2.111 179.601 177.584 -0.156 0.000 1.188 114 A CA 2.089 53.921 52.037 -0.341 0.000 0.631 114 A CB -0.522 17.944 19.000 -0.891 0.000 0.822 114 A HN 0.712 nan 8.150 nan 0.000 0.447 115 K N -0.856 119.464 120.400 -0.134 0.000 2.009 115 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 115 K C 1.873 178.463 176.600 -0.017 0.000 1.049 115 K CA 1.587 57.833 56.287 -0.070 0.000 0.929 115 K CB -0.450 32.009 32.500 -0.067 0.000 0.714 115 K HN 0.368 nan 8.250 nan 0.000 0.440 116 L N 0.958 122.175 121.223 -0.010 0.000 2.012 116 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 116 L C 2.263 179.157 176.870 0.039 0.000 1.073 116 L CA 1.517 56.362 54.840 0.009 0.000 0.748 116 L CB -0.368 41.694 42.059 0.005 0.000 0.891 116 L HN 0.165 nan 8.230 nan 0.000 0.431 117 I N -0.867 119.749 120.570 0.076 0.000 2.208 117 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 117 I C 2.322 178.514 176.117 0.124 0.000 1.097 117 I CA 1.484 62.854 61.300 0.116 0.000 1.363 117 I CB -0.267 37.861 38.000 0.212 0.000 1.051 117 I HN 0.186 nan 8.210 nan 0.000 0.413 118 I N 0.020 120.680 120.570 0.149 0.000 2.179 118 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 118 I C 2.507 178.664 176.117 0.067 0.000 1.088 118 I CA 1.178 62.553 61.300 0.126 0.000 1.357 118 I CB -0.408 37.658 38.000 0.112 0.000 1.051 118 I HN 0.261 nan 8.210 nan 0.000 0.409 119 Q N 0.495 120.321 119.800 0.043 0.000 2.291 119 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 119 Q C 2.305 178.319 176.000 0.023 0.000 0.970 119 Q CA 1.416 57.234 55.803 0.026 0.000 0.876 119 Q CB -0.430 28.315 28.738 0.012 0.000 0.935 119 Q HN 0.564 nan 8.270 nan 0.000 0.455 120 A N -0.047 122.789 122.820 0.027 0.000 2.119 120 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 120 A C 1.540 179.136 177.584 0.021 0.000 1.153 120 A CA 1.195 53.244 52.037 0.021 0.000 0.692 120 A CB -0.288 18.725 19.000 0.021 0.000 0.799 120 A HN 0.429 nan 8.150 nan 0.000 0.458 121 G N -1.173 107.644 108.800 0.029 0.000 2.132 121 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.234 121 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.234 121 G C 0.090 175.002 174.900 0.020 0.000 0.989 121 G CA 0.097 45.212 45.100 0.025 0.000 0.676 121 G HN 0.442 nan 8.290 nan 0.000 0.522 122 I N 0.340 120.923 120.570 0.023 0.000 2.556 122 I HA 0.175 4.345 4.170 -0.000 0.000 0.284 122 I C 1.340 177.457 176.117 -0.000 0.000 1.114 122 I CA -0.171 61.132 61.300 0.004 0.000 1.418 122 I CB 0.963 38.962 38.000 -0.002 0.000 1.394 122 I HN -0.111 nan 8.210 nan 0.000 0.552 123 K N 4.401 124.791 120.400 -0.016 0.000 2.354 123 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 123 K C 0.078 176.654 176.600 -0.041 0.000 1.045 123 K CA 0.392 56.670 56.287 -0.014 0.000 1.026 123 K CB 0.360 32.856 32.500 -0.006 0.000 0.866 123 K HN 0.603 nan 8.250 nan 0.000 0.530 124 E N 0.301 120.459 120.200 -0.069 0.000 2.321 124 E HA 0.309 4.659 4.350 -0.000 0.000 0.278 124 E C -1.579 174.939 176.600 -0.135 0.000 0.902 124 E CA -0.504 55.843 56.400 -0.088 0.000 0.758 124 E CB 2.131 31.796 29.700 -0.059 0.000 1.213 124 E HN -0.280 nan 8.360 nan 0.000 0.426 125 V N 5.270 125.105 119.914 -0.131 0.000 2.409 125 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 125 V C -0.536 175.582 176.094 0.040 0.000 1.020 125 V CA -0.640 61.589 62.300 -0.118 0.000 0.848 125 V CB 1.234 32.886 31.823 -0.286 0.000 0.990 125 V HN 0.559 nan 8.190 nan 0.000 0.430 126 I N 6.672 127.181 120.570 -0.102 0.000 2.355 126 I HA 0.536 4.706 4.170 -0.000 0.000 0.288 126 I C -0.317 175.854 176.117 0.089 0.000 0.999 126 I CA -0.119 61.122 61.300 -0.099 0.000 1.163 126 I CB 0.954 38.647 38.000 -0.511 0.000 1.316 126 I HN 0.604 nan 8.210 nan 0.000 0.454 127 F N 4.425 124.458 119.950 0.139 0.000 2.546 127 F HA 0.702 5.228 4.527 -0.000 0.000 0.320 127 F C 0.634 176.612 175.800 0.297 0.000 1.076 127 F CA -1.061 57.065 58.000 0.210 0.000 0.928 127 F CB 1.432 40.597 39.000 0.276 0.000 1.189 127 F HN 0.395 nan 8.300 nan 0.000 0.465 128 M N 1.627 121.470 119.600 0.404 0.000 2.276 128 M HA 0.240 4.720 4.480 -0.000 0.000 0.262 128 M C 0.374 176.879 176.300 0.341 0.000 1.098 128 M CA 1.278 56.801 55.300 0.372 0.000 1.167 128 M CB 0.071 32.994 32.600 0.538 0.000 1.337 128 M HN 0.627 nan 8.290 nan 0.000 0.446 129 S N 0.567 116.525 115.700 0.430 0.000 2.482 129 S HA 0.459 4.929 4.470 -0.000 0.000 0.303 129 S C -1.081 173.769 174.600 0.417 0.000 1.091 129 S CA -0.726 57.676 58.200 0.337 0.000 1.057 129 S CB 0.742 64.067 63.200 0.208 0.000 1.031 129 S HN 0.512 nan 8.310 nan 0.000 0.485 130 D N 2.990 123.577 120.400 0.313 0.000 2.980 130 D HA 0.134 4.774 4.640 -0.000 0.000 0.333 130 D C 0.914 177.301 176.300 0.144 0.000 1.356 130 D CA -0.551 53.556 54.000 0.178 0.000 0.847 130 D CB 0.110 40.960 40.800 0.083 0.000 1.122 130 D HN 0.693 nan 8.370 nan 0.000 0.475 131 K N -0.346 120.057 120.400 0.004 0.000 2.209 131 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 131 K C 0.115 176.575 176.600 -0.234 0.000 1.048 131 K CA 0.802 57.000 56.287 -0.149 0.000 0.940 131 K CB -0.419 31.854 32.500 -0.379 0.000 0.729 131 K HN 0.124 nan 8.250 nan 0.000 0.451 132 Y N 2.312 122.662 120.300 0.084 0.000 2.683 132 Y HA 0.133 4.683 4.550 -0.000 0.000 0.297 132 Y C 1.729 177.590 175.900 -0.066 0.000 1.147 132 Y CA -0.873 57.221 58.100 -0.010 0.000 1.274 132 Y CB -0.722 37.745 38.460 0.013 0.000 1.143 132 Y HN 0.258 nan 8.280 nan 0.000 0.527 133 H N -1.565 117.523 119.070 0.030 0.000 2.422 133 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 133 H C 0.177 175.491 175.328 -0.025 0.000 1.098 133 H CA 1.513 57.526 56.048 -0.059 0.000 1.315 133 H CB -0.055 29.644 29.762 -0.104 0.000 1.382 133 H HN 0.268 nan 8.280 nan 0.000 0.523 134 D N 1.192 121.312 120.400 -0.467 0.000 2.336 134 D HA 0.001 4.641 4.640 -0.000 0.000 0.229 134 D C 0.596 176.836 176.300 -0.100 0.000 1.061 134 D CA 0.178 54.032 54.000 -0.244 0.000 0.875 134 D CB 0.090 40.714 40.800 -0.293 0.000 0.904 134 D HN 0.248 nan 8.370 nan 0.000 0.525 135 S N 0.432 116.100 115.700 -0.054 0.000 2.592 135 S HA 0.005 4.475 4.470 -0.000 0.000 0.271 135 S C 1.012 175.597 174.600 -0.025 0.000 1.326 135 S CA -0.571 57.614 58.200 -0.025 0.000 1.024 135 S CB 1.352 64.555 63.200 0.004 0.000 0.921 135 S HN -0.140 nan 8.310 nan 0.000 0.527 136 D N 2.568 122.948 120.400 -0.033 0.000 2.117 136 D HA -0.063 4.576 4.640 -0.000 0.000 0.197 136 D C 1.788 178.070 176.300 -0.029 0.000 0.987 136 D CA 1.529 55.510 54.000 -0.031 0.000 0.829 136 D CB -0.222 40.555 40.800 -0.039 0.000 0.961 136 D HN 0.686 nan 8.370 nan 0.000 0.460 137 E N 0.513 120.694 120.200 -0.031 0.000 2.085 137 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 137 E C 2.018 178.620 176.600 0.003 0.000 0.994 137 E CA 1.350 57.735 56.400 -0.025 0.000 0.801 137 E CB -0.196 29.489 29.700 -0.026 0.000 0.743 137 E HN 0.251 nan 8.360 nan 0.000 0.453 138 A N 0.222 123.061 122.820 0.032 0.000 1.898 138 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 138 A C 2.351 179.946 177.584 0.019 0.000 1.181 138 A CA 1.894 53.973 52.037 0.070 0.000 0.620 138 A CB -0.910 18.112 19.000 0.036 0.000 0.819 138 A HN 0.242 nan 8.150 nan 0.000 0.442 139 T N 0.491 115.042 114.554 -0.006 0.000 2.708 139 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 139 T C 2.242 176.936 174.700 -0.011 0.000 1.037 139 T CA 1.679 63.775 62.100 -0.007 0.000 1.146 139 T CB -0.521 68.344 68.868 -0.006 0.000 0.865 139 T HN 0.601 nan 8.240 nan 0.000 0.435 140 A N 1.631 124.434 122.820 -0.029 0.000 1.883 140 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 140 A C 2.677 180.197 177.584 -0.106 0.000 1.186 140 A CA 2.077 54.080 52.037 -0.057 0.000 0.624 140 A CB -1.259 17.701 19.000 -0.066 0.000 0.822 140 A HN 0.523 nan 8.150 nan 0.000 0.444 141 A N -0.262 122.483 122.820 -0.125 0.000 1.883 141 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 141 A C 2.259 179.686 177.584 -0.261 0.000 1.186 141 A CA 1.680 53.533 52.037 -0.306 0.000 0.624 141 A CB -0.541 18.356 19.000 -0.171 0.000 0.822 141 A HN 0.570 nan 8.150 nan 0.000 0.444 142 R N -1.207 119.303 120.500 0.017 0.000 2.083 142 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 142 R C 2.184 178.597 176.300 0.188 0.000 1.137 142 R CA 1.529 57.709 56.100 0.135 0.000 0.951 142 R CB -0.754 29.600 30.300 0.091 0.000 0.851 142 R HN 0.490 nan 8.270 nan 0.000 0.434 143 L N 1.308 122.579 121.223 0.079 0.000 1.990 143 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 143 L C 2.142 179.051 176.870 0.065 0.000 1.072 143 L CA 1.725 56.608 54.840 0.073 0.000 0.755 143 L CB -0.381 41.692 42.059 0.025 0.000 0.889 143 L HN 0.149 nan 8.230 nan 0.000 0.432 144 L N -1.991 119.214 121.223 -0.029 0.000 2.017 144 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 144 L C 2.461 179.373 176.870 0.070 0.000 1.073 144 L CA 1.130 55.937 54.840 -0.055 0.000 0.745 144 L CB -0.699 41.237 42.059 -0.205 0.000 0.894 144 L HN 0.195 nan 8.230 nan 0.000 0.432 145 F N 0.587 120.610 119.950 0.120 0.000 2.102 145 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 145 F C 2.551 178.492 175.800 0.235 0.000 1.105 145 F CA 1.049 59.168 58.000 0.198 0.000 1.239 145 F CB -1.002 38.188 39.000 0.318 0.000 0.991 145 F HN 0.143 nan 8.300 nan 0.000 0.474 146 N N -0.039 118.940 118.700 0.465 0.000 2.084 146 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 146 N C 2.041 177.657 175.510 0.177 0.000 1.030 146 N CA 1.330 54.555 53.050 0.291 0.000 0.849 146 N CB -0.505 38.137 38.487 0.258 0.000 1.012 146 N HN 0.270 nan 8.380 nan 0.000 0.423 147 M N 0.412 120.102 119.600 0.150 0.000 2.080 147 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 147 M C 2.044 178.402 176.300 0.097 0.000 1.068 147 M CA 1.492 56.851 55.300 0.098 0.000 1.109 147 M CB -0.297 32.345 32.600 0.071 0.000 1.342 147 M HN 0.120 nan 8.290 nan 0.000 0.405 148 A N -0.471 122.425 122.820 0.127 0.000 2.119 148 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 148 A C 1.676 179.329 177.584 0.114 0.000 1.153 148 A CA 1.126 53.233 52.037 0.118 0.000 0.692 148 A CB -0.772 18.316 19.000 0.145 0.000 0.799 148 A HN 0.701 nan 8.150 nan 0.000 0.458 149 G N -1.646 107.230 108.800 0.128 0.000 2.132 149 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.228 149 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.228 149 G C 0.054 175.009 174.900 0.090 0.000 1.000 149 G CA 0.079 45.234 45.100 0.091 0.000 0.693 149 G HN 0.790 nan 8.290 nan 0.000 0.515 150 V N 1.837 121.841 119.914 0.151 0.000 2.408 150 V HA 0.427 4.547 4.120 -0.000 0.000 0.267 150 V C 1.120 177.255 176.094 0.068 0.000 1.047 150 V CA 0.268 62.623 62.300 0.092 0.000 0.937 150 V CB 1.142 33.027 31.823 0.104 0.000 0.999 150 V HN 0.345 nan 8.190 nan 0.000 0.472 151 T N 7.106 121.649 114.554 -0.018 0.000 2.907 151 T HA 0.524 4.874 4.350 -0.000 0.000 0.298 151 T C -0.399 174.290 174.700 -0.019 0.000 1.017 151 T CA 0.237 62.283 62.100 -0.090 0.000 1.118 151 T CB 0.135 68.958 68.868 -0.075 0.000 0.948 151 T HN 0.537 nan 8.240 nan 0.000 0.531 152 F N 0.788 120.761 119.950 0.039 0.000 2.578 152 F HA 0.806 5.333 4.527 -0.000 0.000 0.311 152 F C -0.424 175.549 175.800 0.289 0.000 1.094 152 F CA -1.526 56.565 58.000 0.153 0.000 0.923 152 F CB 1.547 40.691 39.000 0.240 0.000 1.230 152 F HN 0.521 nan 8.300 nan 0.000 0.450 153 R N 1.616 122.383 120.500 0.445 0.000 2.651 153 R HA 0.502 4.841 4.340 -0.000 0.000 0.278 153 R C -1.597 174.528 176.300 -0.291 0.000 1.010 153 R CA -1.175 55.036 56.100 0.185 0.000 0.896 153 R CB 2.259 32.583 30.300 0.040 0.000 1.211 153 R HN 0.805 nan 8.270 nan 0.000 0.456 154 K N 2.489 122.545 120.400 -0.573 0.000 2.368 154 K HA 0.093 4.413 4.320 -0.000 0.000 0.282 154 K C -1.012 175.380 176.600 -0.347 0.000 1.035 154 K CA -0.448 55.244 56.287 -0.992 0.000 0.973 154 K CB 0.486 32.672 32.500 -0.523 0.000 0.957 154 K HN 0.536 nan 8.250 nan 0.000 0.474 155 F N 6.665 126.373 119.950 -0.402 0.000 2.472 155 F HA 0.244 4.771 4.527 -0.000 0.000 0.364 155 F C -0.457 175.267 175.800 -0.127 0.000 1.090 155 F CA -0.891 57.009 58.000 -0.166 0.000 1.188 155 F CB 0.403 39.376 39.000 -0.044 0.000 1.105 155 F HN 0.325 nan 8.300 nan 0.000 0.536 156 I N 9.066 129.251 120.570 -0.640 0.000 2.337 156 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 156 I C -2.206 173.329 176.117 -0.971 0.000 1.041 156 I CA -2.514 58.414 61.300 -0.620 0.000 1.199 156 I CB 0.546 38.346 38.000 -0.333 0.000 1.370 156 I HN 0.405 nan 8.210 nan 0.000 0.470 157 P HA 0.289 nan 4.420 nan 0.000 0.279 157 P C 0.364 177.432 177.300 -0.387 0.000 1.239 157 P CA -0.492 62.117 63.100 -0.819 0.000 0.789 157 P CB 1.636 33.062 31.700 -0.458 0.000 0.933 158 K N 0.866 121.107 120.400 -0.265 0.000 2.147 158 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 158 K C 0.770 177.280 176.600 -0.150 0.000 1.049 158 K CA 1.227 57.403 56.287 -0.185 0.000 0.936 158 K CB -0.472 31.934 32.500 -0.156 0.000 0.722 158 K HN 0.736 nan 8.250 nan 0.000 0.446 159 C N -2.610 116.608 119.300 -0.137 0.000 2.994 159 C HA 0.559 5.019 4.460 -0.000 0.000 0.305 159 C C 1.445 176.367 174.990 -0.114 0.000 1.251 159 C CA -0.596 58.354 59.018 -0.113 0.000 1.478 159 C CB 1.505 29.190 27.740 -0.092 0.000 1.922 159 C HN 0.251 nan 8.230 nan 0.000 0.472 160 S N 0.259 115.896 115.700 -0.105 0.000 2.503 160 S HA 0.217 4.687 4.470 -0.000 0.000 0.217 160 S C 0.277 174.810 174.600 -0.113 0.000 0.999 160 S CA 0.283 58.416 58.200 -0.111 0.000 0.914 160 S CB -0.268 62.877 63.200 -0.092 0.000 0.782 160 S HN 0.841 nan 8.310 nan 0.000 0.520 161 K N 0.548 120.892 120.400 -0.093 0.000 2.427 161 K HA 0.637 4.957 4.320 -0.000 0.000 0.252 161 K C -1.504 175.051 176.600 -0.075 0.000 0.931 161 K CA -0.447 55.789 56.287 -0.085 0.000 0.793 161 K CB 2.207 34.669 32.500 -0.065 0.000 1.211 161 K HN 0.183 nan 8.250 nan 0.000 0.426 162 I N 2.767 123.293 120.570 -0.074 0.000 2.466 162 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 162 I C -0.744 175.338 176.117 -0.059 0.000 1.026 162 I CA -1.253 60.011 61.300 -0.059 0.000 1.078 162 I CB 2.014 39.983 38.000 -0.052 0.000 1.249 162 I HN 0.191 nan 8.210 nan 0.000 0.429 163 V N 6.671 126.550 119.914 -0.059 0.000 2.370 163 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 163 V C 0.139 176.178 176.094 -0.092 0.000 1.029 163 V CA -0.568 61.688 62.300 -0.073 0.000 0.870 163 V CB 1.639 33.423 31.823 -0.066 0.000 0.984 163 V HN 0.388 nan 8.190 nan 0.000 0.451 164 I N 4.156 124.643 120.570 -0.138 0.000 2.304 164 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 164 I C -0.269 175.653 176.117 -0.325 0.000 1.018 164 I CA -0.226 60.948 61.300 -0.211 0.000 1.260 164 I CB 1.180 39.029 38.000 -0.251 0.000 1.390 164 I HN 0.611 nan 8.210 nan 0.000 0.475 165 D N 5.496 125.740 120.400 -0.261 0.000 2.471 165 D HA 0.322 4.962 4.640 -0.000 0.000 0.245 165 D C 0.590 176.804 176.300 -0.143 0.000 1.116 165 D CA -0.450 53.415 54.000 -0.226 0.000 0.853 165 D CB 0.860 41.603 40.800 -0.095 0.000 1.123 165 D HN 0.287 nan 8.370 nan 0.000 0.540 166 F N 1.263 121.218 119.950 0.008 0.000 2.365 166 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 166 F C 1.928 177.732 175.800 0.007 0.000 1.090 166 F CA 0.282 58.287 58.000 0.008 0.000 1.408 166 F CB 0.218 39.222 39.000 0.007 0.000 1.060 166 F HN 0.371 nan 8.300 nan 0.000 0.534 167 D N 0.065 120.558 120.400 0.154 0.000 2.312 167 D HA -0.131 4.509 4.640 -0.000 0.000 0.211 167 D C 2.170 178.506 176.300 0.060 0.000 0.964 167 D CA 1.153 55.206 54.000 0.090 0.000 0.877 167 D CB -0.051 40.783 40.800 0.058 0.000 0.924 167 D HN 0.157 nan 8.370 nan 0.000 0.515 168 S N -0.369 115.361 115.700 0.051 0.000 2.419 168 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 168 S C 1.988 176.610 174.600 0.038 0.000 1.019 168 S CA 0.535 58.754 58.200 0.032 0.000 0.982 168 S CB -0.425 62.786 63.200 0.018 0.000 0.789 168 S HN 0.309 nan 8.310 nan 0.000 0.490 169 I N 2.514 123.117 120.570 0.055 0.000 2.546 169 I HA 0.003 4.173 4.170 -0.000 0.000 0.255 169 I C 1.430 177.568 176.117 0.034 0.000 1.163 169 I CA 1.105 62.433 61.300 0.046 0.000 1.457 169 I CB -0.330 37.704 38.000 0.057 0.000 1.092 169 I HN 0.226 nan 8.210 nan 0.000 0.434 170 N N -0.343 118.378 118.700 0.036 0.000 2.322 170 N HA 0.108 4.848 4.740 -0.000 0.000 0.181 170 N C 0.673 176.196 175.510 0.021 0.000 1.088 170 N CA 0.621 53.687 53.050 0.027 0.000 0.885 170 N CB 0.110 38.614 38.487 0.028 0.000 1.013 170 N HN 0.388 nan 8.380 nan 0.000 0.472 171 S N 0.216 115.929 115.700 0.022 0.000 2.652 171 S HA 0.321 4.791 4.470 -0.000 0.000 0.270 171 S C 0.335 174.943 174.600 0.012 0.000 1.243 171 S CA -0.821 57.389 58.200 0.016 0.000 0.999 171 S CB 2.003 65.213 63.200 0.016 0.000 0.973 171 S HN 0.095 nan 8.310 nan 0.000 0.544 172 R N 1.608 122.113 120.500 0.009 0.000 2.442 172 R HA 0.303 4.643 4.340 -0.000 0.000 0.291 172 R C -1.708 174.595 176.300 0.005 0.000 1.069 172 R CA -1.155 54.949 56.100 0.006 0.000 1.022 172 R CB -0.132 30.171 30.300 0.005 0.000 0.976 172 R HN 0.660 nan 8.270 nan 0.000 0.443 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.102 63.100 0.004 0.000 0.800 173 P CB 0.000 31.703 31.700 0.005 0.000 0.726