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 3lmt_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.385 55.300 0.142 0.000 0.988 1 M CB 0.000 32.706 32.600 0.178 0.000 1.302 2 R N 1.091 121.612 120.500 0.036 0.000 2.637 2 R HA 0.961 5.272 4.340 -0.049 0.000 0.291 2 R C -1.257 174.990 176.300 -0.089 0.000 0.963 2 R CA -0.986 55.014 56.100 -0.167 0.000 0.901 2 R CB 2.540 32.665 30.300 -0.292 0.000 1.160 2 R HN 1.102 nan 8.270 nan 0.000 0.457 3 V N 3.053 122.869 119.914 -0.163 0.000 2.841 3 V HA 0.479 4.570 4.120 -0.049 0.000 0.310 3 V C -1.309 174.801 176.094 0.027 0.000 1.090 3 V CA -0.687 61.609 62.300 -0.006 0.000 0.930 3 V CB 2.465 34.312 31.823 0.040 0.000 1.014 3 V HN 0.468 nan 8.190 nan 0.000 0.425 4 V N 7.608 127.631 119.914 0.182 0.000 2.357 4 V HA 0.535 4.626 4.120 -0.049 0.000 0.284 4 V C -0.139 176.101 176.094 0.243 0.000 1.018 4 V CA -0.360 62.086 62.300 0.244 0.000 0.841 4 V CB 1.473 33.451 31.823 0.259 0.000 0.991 4 V HN 0.691 nan 8.190 nan 0.000 0.437 5 I N 4.971 125.633 120.570 0.153 0.000 2.336 5 I HA 0.450 4.591 4.170 -0.049 0.000 0.292 5 I C -0.194 175.984 176.117 0.102 0.000 0.991 5 I CA -0.441 60.921 61.300 0.103 0.000 1.227 5 I CB 1.445 39.476 38.000 0.052 0.000 1.366 5 I HN 0.442 nan 8.210 nan 0.000 0.466 6 Q N 5.818 125.677 119.800 0.099 0.000 2.333 6 Q HA 0.426 4.737 4.340 -0.049 0.000 0.267 6 Q C -0.617 175.406 176.000 0.039 0.000 1.012 6 Q CA -0.792 55.063 55.803 0.087 0.000 0.824 6 Q CB 2.892 31.722 28.738 0.152 0.000 1.290 6 Q HN 0.534 nan 8.270 nan 0.000 0.449 7 R N 1.406 121.905 120.500 -0.001 0.000 2.389 7 R HA 0.393 4.704 4.340 -0.049 0.000 0.295 7 R C -0.285 176.044 176.300 0.048 0.000 1.075 7 R CA -0.151 55.940 56.100 -0.015 0.000 1.005 7 R CB 0.490 30.690 30.300 -0.167 0.000 0.987 7 R HN 0.476 nan 8.270 nan 0.000 0.452 8 V N 1.201 121.173 119.914 0.096 0.000 3.007 8 V HA 0.402 4.493 4.120 -0.049 0.000 0.311 8 V C 0.101 176.209 176.094 0.023 0.000 1.120 8 V CA -0.884 61.447 62.300 0.052 0.000 0.980 8 V CB 2.402 34.240 31.823 0.025 0.000 1.033 8 V HN 0.793 nan 8.190 nan 0.000 0.429 9 K N 2.137 122.535 120.400 -0.004 0.000 2.400 9 K HA 0.486 4.776 4.320 -0.049 0.000 0.194 9 K C 0.652 177.211 176.600 -0.069 0.000 1.033 9 K CA 0.934 57.192 56.287 -0.049 0.000 1.021 9 K CB 0.703 33.188 32.500 -0.024 0.000 0.808 9 K HN 1.235 nan 8.250 nan 0.000 0.505 10 G N 0.075 108.848 108.800 -0.044 0.000 2.338 10 G HA2 0.493 4.423 3.960 -0.049 0.000 0.295 10 G HA3 0.493 4.423 3.960 -0.049 0.000 0.295 10 G C -1.996 172.888 174.900 -0.027 0.000 1.461 10 G CA -0.379 44.694 45.100 -0.045 0.000 0.817 10 G HN 0.117 nan 8.290 nan 0.000 0.556 11 A N -0.157 122.645 122.820 -0.030 0.000 2.517 11 A HA 0.793 5.083 4.320 -0.049 0.000 0.297 11 A C -1.149 176.421 177.584 -0.024 0.000 1.050 11 A CA -0.515 51.508 52.037 -0.024 0.000 0.694 11 A CB 1.150 20.127 19.000 -0.038 0.000 1.277 11 A HN 1.066 nan 8.150 nan 0.000 0.400 12 I N 2.590 123.151 120.570 -0.014 0.000 2.410 12 I HA 0.381 4.521 4.170 -0.049 0.000 0.286 12 I C -0.737 175.375 176.117 -0.008 0.000 1.009 12 I CA -0.429 60.865 61.300 -0.010 0.000 1.111 12 I CB 1.699 39.697 38.000 -0.004 0.000 1.262 12 I HN 0.628 nan 8.210 nan 0.000 0.443 13 L N 6.320 127.536 121.223 -0.011 0.000 2.282 13 L HA 0.554 4.864 4.340 -0.049 0.000 0.288 13 L C -0.380 176.489 176.870 -0.001 0.000 1.033 13 L CA 0.211 55.044 54.840 -0.013 0.000 0.807 13 L CB 1.141 43.188 42.059 -0.020 0.000 1.209 13 L HN 0.606 nan 8.230 nan 0.000 0.423 14 S N 3.794 119.496 115.700 0.003 0.000 2.566 14 S HA 0.800 5.241 4.470 -0.049 0.000 0.298 14 S C -0.587 174.035 174.600 0.036 0.000 1.083 14 S CA -0.683 57.532 58.200 0.025 0.000 0.978 14 S CB 2.077 65.300 63.200 0.039 0.000 1.073 14 S HN 0.557 nan 8.310 nan 0.000 0.491 15 V N -0.724 119.227 119.914 0.063 0.000 3.164 15 V HA 0.698 4.788 4.120 -0.049 0.000 0.313 15 V C -0.092 176.076 176.094 0.123 0.000 1.188 15 V CA -1.357 61.004 62.300 0.102 0.000 1.058 15 V CB 1.037 32.905 31.823 0.076 0.000 1.110 15 V HN 0.747 nan 8.190 nan 0.000 0.453 28 E N 4.060 124.285 120.200 0.043 0.000 2.244 28 E HA 0.627 4.947 4.350 -0.049 0.000 0.260 28 E C -0.649 175.969 176.600 0.031 0.000 0.884 28 E CA -0.550 55.870 56.400 0.032 0.000 0.777 28 E CB 2.219 31.936 29.700 0.029 0.000 1.197 28 E HN 0.532 nan 8.360 nan 0.000 0.416 29 I N 2.729 123.313 120.570 0.023 0.000 2.683 29 I HA 0.068 4.209 4.170 -0.049 0.000 0.286 29 I C 1.481 177.607 176.117 0.016 0.000 1.175 29 I CA 0.753 62.064 61.300 0.018 0.000 1.429 29 I CB 0.684 38.691 38.000 0.012 0.000 1.371 29 I HN 0.863 nan 8.210 nan 0.000 0.569 30 I N 0.621 121.200 120.570 0.015 0.000 4.624 30 I HA 0.327 4.467 4.170 -0.049 0.000 0.327 30 I C 0.405 176.528 176.117 0.010 0.000 1.295 30 I CA 0.095 61.405 61.300 0.016 0.000 1.267 30 I CB 0.784 38.799 38.000 0.024 0.000 1.249 30 I HN 0.365 nan 8.210 nan 0.000 0.440 31 S N 0.332 116.034 115.700 0.003 0.000 2.564 31 S HA 0.611 5.051 4.470 -0.049 0.000 0.274 31 S C -1.244 173.347 174.600 -0.014 0.000 1.124 31 S CA -0.380 57.817 58.200 -0.006 0.000 0.869 31 S CB 2.737 65.933 63.200 -0.007 0.000 1.105 31 S HN 0.306 nan 8.310 nan 0.000 0.472 32 E N 1.567 121.754 120.200 -0.021 0.000 2.354 32 E HA 0.623 4.943 4.350 -0.049 0.000 0.283 32 E C -1.735 174.845 176.600 -0.033 0.000 0.938 32 E CA -0.748 55.637 56.400 -0.024 0.000 0.777 32 E CB 1.224 30.913 29.700 -0.018 0.000 1.222 32 E HN 0.775 nan 8.360 nan 0.000 0.423 33 I N 0.101 120.647 120.570 -0.039 0.000 2.969 33 I HA 0.692 4.833 4.170 -0.049 0.000 0.307 33 I C 0.331 176.415 176.117 -0.054 0.000 1.149 33 I CA -1.042 60.230 61.300 -0.046 0.000 1.008 33 I CB 2.257 40.227 38.000 -0.051 0.000 1.232 33 I HN 0.439 nan 8.210 nan 0.000 0.435 34 K N 2.725 123.084 120.400 -0.070 0.000 3.336 34 K HA 0.329 4.620 4.320 -0.049 0.000 0.260 34 K C -0.244 176.257 176.600 -0.165 0.000 1.053 34 K CA -0.613 55.615 56.287 -0.097 0.000 1.662 34 K CB -0.291 32.154 32.500 -0.092 0.000 2.392 34 K HN 0.607 nan 8.250 nan 0.000 0.748 35 N N 0.120 118.634 118.700 -0.310 0.000 2.454 35 N HA 0.304 5.015 4.740 -0.049 0.000 0.254 35 N C 0.307 175.482 175.510 -0.557 0.000 1.228 35 N CA 0.820 53.521 53.050 -0.581 0.000 0.900 35 N CB 0.795 38.560 38.487 -1.203 0.000 1.089 35 N HN 0.711 nan 8.380 nan 0.000 0.449 36 G N -0.363 108.289 108.800 -0.247 0.000 2.373 36 G HA2 0.203 4.133 3.960 -0.049 0.000 0.250 36 G HA3 0.203 4.133 3.960 -0.049 0.000 0.250 36 G C -1.919 173.145 174.900 0.274 0.000 1.304 36 G CA -0.883 44.278 45.100 0.102 0.000 0.948 36 G HN 0.404 nan 8.290 nan 0.000 0.474 37 L N 0.568 121.912 121.223 0.201 0.000 2.362 37 L HA 0.732 5.042 4.340 -0.049 0.000 0.271 37 L C -0.366 176.501 176.870 -0.005 0.000 1.002 37 L CA -0.868 54.048 54.840 0.127 0.000 0.818 37 L CB 2.272 44.422 42.059 0.152 0.000 1.298 37 L HN 0.643 nan 8.230 nan 0.000 0.420 38 I N 1.672 122.207 120.570 -0.058 0.000 2.359 38 I HA 0.428 4.568 4.170 -0.049 0.000 0.294 38 I C -0.988 174.977 176.117 -0.253 0.000 0.987 38 I CA -0.175 60.999 61.300 -0.210 0.000 1.225 38 I CB 1.003 38.834 38.000 -0.281 0.000 1.366 38 I HN 0.638 nan 8.210 nan 0.000 0.466 39 C N 7.299 126.411 119.300 -0.313 0.000 2.316 39 C HA 0.445 4.875 4.460 -0.049 0.000 0.324 39 C C -0.431 174.416 174.990 -0.239 0.000 1.226 39 C CA -0.755 58.158 59.018 -0.176 0.000 1.450 39 C CB -0.197 27.512 27.740 -0.053 0.000 2.123 39 C HN 0.546 nan 8.230 nan 0.000 0.454 40 F N 3.304 123.281 119.950 0.044 0.000 2.413 40 F HA 0.401 4.898 4.527 -0.051 0.000 0.359 40 F C 0.453 176.294 175.800 0.070 0.000 1.122 40 F CA -0.224 57.800 58.000 0.041 0.000 1.160 40 F CB 0.401 39.402 39.000 0.001 0.000 1.146 40 F HN 0.403 nan 8.300 nan 0.000 0.514 41 L N 3.656 125.031 121.223 0.254 0.000 2.280 41 L HA 0.635 4.946 4.340 -0.049 0.000 0.287 41 L C 0.166 177.199 176.870 0.271 0.000 1.023 41 L CA -0.420 54.578 54.840 0.263 0.000 0.819 41 L CB 0.981 43.252 42.059 0.352 0.000 1.212 41 L HN 0.724 nan 8.230 nan 0.000 0.420 42 G N 5.943 114.873 108.800 0.216 0.000 2.370 42 G HA2 0.565 4.496 3.960 -0.049 0.000 0.317 42 G HA3 0.565 4.496 3.960 -0.049 0.000 0.317 42 G C -0.701 174.563 174.900 0.606 0.000 1.162 42 G CA -0.478 44.797 45.100 0.292 0.000 0.922 42 G HN 0.559 nan 8.290 nan 0.000 0.454 43 I N 2.764 123.752 120.570 0.696 0.000 2.321 43 I HA 0.217 4.357 4.170 -0.049 0.000 0.291 43 I C 0.495 176.767 176.117 0.259 0.000 0.998 43 I CA -0.949 60.681 61.300 0.551 0.000 1.227 43 I CB 1.253 39.534 38.000 0.468 0.000 1.368 43 I HN 0.451 nan 8.210 nan 0.000 0.466 44 H N 6.036 125.070 119.070 -0.061 0.000 2.615 44 H HA 0.179 4.704 4.556 -0.050 0.000 0.363 44 H C 0.921 176.090 175.328 -0.265 0.000 1.148 44 H CA 0.428 56.145 56.048 -0.552 0.000 1.401 44 H CB 1.471 31.066 29.762 -0.279 0.000 1.461 44 H HN 0.738 nan 8.280 nan 0.000 0.588 45 K N 3.236 123.314 120.400 -0.537 0.000 2.209 45 K HA -0.102 4.188 4.320 -0.049 0.000 0.204 45 K C 1.025 177.634 176.600 0.015 0.000 1.048 45 K CA 1.605 57.759 56.287 -0.222 0.000 0.940 45 K CB -0.206 32.128 32.500 -0.276 0.000 0.729 45 K HN 0.655 nan 8.250 nan 0.000 0.451 46 N N 1.337 120.250 118.700 0.356 0.000 2.320 46 N HA 0.075 4.786 4.740 -0.049 0.000 0.237 46 N C -1.057 174.536 175.510 0.138 0.000 1.129 46 N CA -0.258 52.908 53.050 0.194 0.000 0.854 46 N CB 0.432 39.014 38.487 0.158 0.000 1.083 46 N HN 0.398 nan 8.380 nan 0.000 0.504 47 D N 0.920 121.380 120.400 0.100 0.000 2.345 47 D HA 0.106 4.717 4.640 -0.049 0.000 0.247 47 D C 0.900 177.202 176.300 0.004 0.000 1.108 47 D CA 0.400 54.444 54.000 0.073 0.000 0.894 47 D CB 1.290 42.113 40.800 0.039 0.000 1.203 47 D HN 0.210 nan 8.370 nan 0.000 0.430 48 T N -1.451 113.210 114.554 0.179 0.000 2.938 48 T HA 0.163 4.484 4.350 -0.049 0.000 0.285 48 T C 1.098 176.097 174.700 0.499 0.000 1.028 48 T CA -0.945 61.316 62.100 0.269 0.000 1.005 48 T CB 0.996 69.978 68.868 0.191 0.000 1.157 48 T HN 0.560 nan 8.240 nan 0.000 0.550 49 W N 0.800 122.272 121.300 0.287 0.000 2.392 49 W HA -0.076 4.548 4.660 -0.060 0.000 0.279 49 W C 2.183 178.785 176.519 0.139 0.000 1.225 49 W CA 1.682 59.161 57.345 0.224 0.000 1.233 49 W CB -0.415 29.120 29.460 0.126 0.000 1.122 49 W HN 1.038 nan 8.180 nan 0.000 0.561 50 E N 0.850 121.127 120.200 0.129 0.000 2.110 50 E HA -0.252 4.069 4.350 -0.049 0.000 0.193 50 E C 1.415 177.998 176.600 -0.029 0.000 0.988 50 E CA 1.792 58.193 56.400 0.002 0.000 0.804 50 E CB -1.072 28.664 29.700 0.060 0.000 0.745 50 E HN 0.382 nan 8.360 nan 0.000 0.458 51 D N 0.079 120.514 120.400 0.058 0.000 2.117 51 D HA -0.067 4.544 4.640 -0.049 0.000 0.197 51 D C 2.348 178.649 176.300 0.002 0.000 0.987 51 D CA 1.533 55.577 54.000 0.074 0.000 0.829 51 D CB -0.235 40.664 40.800 0.164 0.000 0.961 51 D HN 0.483 nan 8.370 nan 0.000 0.460 52 A N 1.390 124.145 122.820 -0.109 0.000 1.877 52 A HA -0.144 4.146 4.320 -0.049 0.000 0.216 52 A C 2.442 179.709 177.584 -0.528 0.000 1.186 52 A CA 0.946 52.754 52.037 -0.381 0.000 0.620 52 A CB -0.867 17.640 19.000 -0.822 0.000 0.822 52 A HN 0.158 nan 8.150 nan 0.000 0.443 53 L N -2.298 118.540 121.223 -0.643 0.000 2.042 53 L HA -0.218 4.092 4.340 -0.049 0.000 0.210 53 L C 2.601 179.318 176.870 -0.255 0.000 1.076 53 L CA 1.891 56.426 54.840 -0.508 0.000 0.749 53 L CB -0.686 41.111 42.059 -0.436 0.000 0.893 53 L HN 0.582 nan 8.230 nan 0.000 0.432 54 Y N 0.595 120.751 120.300 -0.241 0.000 2.128 54 Y HA -0.292 4.227 4.550 -0.052 0.000 0.284 54 Y C 2.543 178.353 175.900 -0.150 0.000 1.154 54 Y CA 1.533 59.541 58.100 -0.154 0.000 1.149 54 Y CB 0.031 38.431 38.460 -0.101 0.000 0.976 54 Y HN -0.032 nan 8.280 nan 0.000 0.505 55 I N 0.372 120.932 120.570 -0.017 0.000 2.127 55 I HA -0.346 3.795 4.170 -0.049 0.000 0.241 55 I C 2.460 178.479 176.117 -0.164 0.000 1.075 55 I CA 1.719 62.983 61.300 -0.059 0.000 1.334 55 I CB -1.365 36.632 38.000 -0.005 0.000 1.040 55 I HN 0.336 nan 8.210 nan 0.000 0.405 56 I N 0.028 120.380 120.570 -0.364 0.000 2.163 56 I HA -0.319 3.822 4.170 -0.049 0.000 0.243 56 I C 2.854 178.797 176.117 -0.289 0.000 1.085 56 I CA 1.229 62.175 61.300 -0.590 0.000 1.347 56 I CB -0.498 36.952 38.000 -0.917 0.000 1.044 56 I HN 0.234 nan 8.210 nan 0.000 0.408 57 R N 1.227 121.555 120.500 -0.286 0.000 2.094 57 R HA -0.216 4.095 4.340 -0.049 0.000 0.239 57 R C 2.356 178.531 176.300 -0.209 0.000 1.137 57 R CA 1.661 57.621 56.100 -0.234 0.000 0.943 57 R CB -0.086 30.048 30.300 -0.277 0.000 0.850 57 R HN 0.189 nan 8.270 nan 0.000 0.433 58 K N 0.374 120.599 120.400 -0.291 0.000 2.026 58 K HA -0.136 4.155 4.320 -0.049 0.000 0.208 58 K C 2.245 178.802 176.600 -0.072 0.000 1.048 58 K CA 1.429 57.577 56.287 -0.232 0.000 0.929 58 K CB -0.895 31.416 32.500 -0.315 0.000 0.713 58 K HN 0.326 nan 8.250 nan 0.000 0.439 59 C N 0.936 120.241 119.300 0.008 0.000 2.401 59 C HA -0.090 4.340 4.460 -0.049 0.000 0.276 59 C C 2.732 177.798 174.990 0.127 0.000 1.233 59 C CA 0.647 59.739 59.018 0.123 0.000 1.753 59 C CB -0.926 26.997 27.740 0.306 0.000 2.029 59 C HN 0.371 nan 8.230 nan 0.000 0.478 60 L N 0.338 121.617 121.223 0.093 0.000 2.418 60 L HA 0.034 4.345 4.340 -0.049 0.000 0.218 60 L C 1.647 178.502 176.870 -0.025 0.000 1.125 60 L CA 1.048 55.904 54.840 0.028 0.000 0.835 60 L CB -0.401 41.660 42.059 0.002 0.000 0.953 60 L HN 0.522 nan 8.230 nan 0.000 0.454 61 N N -0.999 117.692 118.700 -0.016 0.000 2.143 61 N HA 0.208 4.918 4.740 -0.049 0.000 0.222 61 N C 0.252 175.766 175.510 0.008 0.000 1.264 61 N CA -0.112 52.924 53.050 -0.023 0.000 0.897 61 N CB 1.465 39.915 38.487 -0.061 0.000 1.092 61 N HN 0.155 nan 8.380 nan 0.000 0.516 62 L N 2.048 123.285 121.223 0.023 0.000 2.453 62 L HA 0.166 4.477 4.340 -0.049 0.000 0.272 62 L C 0.439 177.378 176.870 0.116 0.000 1.182 62 L CA 0.156 55.015 54.840 0.033 0.000 0.858 62 L CB 0.522 42.581 42.059 0.001 0.000 1.120 62 L HN -0.170 nan 8.230 nan 0.000 0.474 63 R N 5.093 125.671 120.500 0.130 0.000 2.391 63 R HA 0.269 4.580 4.340 -0.049 0.000 0.310 63 R C 0.091 176.566 176.300 0.292 0.000 1.174 63 R CA -0.125 56.110 56.100 0.225 0.000 1.118 63 R CB 0.348 30.763 30.300 0.190 0.000 1.134 63 R HN 0.594 nan 8.270 nan 0.000 0.524 64 L N 1.378 122.712 121.223 0.185 0.000 2.857 64 L HA 0.344 4.654 4.340 -0.049 0.000 0.249 64 L C -0.185 176.457 176.870 -0.380 0.000 1.172 64 L CA -0.252 54.573 54.840 -0.024 0.000 0.980 64 L CB 0.295 42.071 42.059 -0.472 0.000 1.299 64 L HN 0.425 nan 8.230 nan 0.000 0.535 65 W N 0.556 121.889 121.300 0.055 0.000 2.785 65 W HA 0.371 4.998 4.660 -0.055 0.000 0.333 65 W C -0.260 176.189 176.519 -0.117 0.000 1.062 65 W CA -0.903 56.412 57.345 -0.050 0.000 1.233 65 W CB 1.481 30.952 29.460 0.019 0.000 1.413 65 W HN -0.075 nan 8.180 nan 0.000 0.489 66 N N 2.187 120.889 118.700 0.004 0.000 2.354 66 N HA 0.120 4.831 4.740 -0.049 0.000 0.246 66 N C -0.486 175.036 175.510 0.020 0.000 1.285 66 N CA 0.213 53.222 53.050 -0.068 0.000 0.925 66 N CB 0.602 39.004 38.487 -0.142 0.000 1.174 66 N HN 0.366 nan 8.380 nan 0.000 0.478 67 N N -0.140 118.558 118.700 -0.004 0.000 2.777 67 N HA 0.082 4.793 4.740 -0.049 0.000 0.260 67 N C -1.872 173.635 175.510 -0.004 0.000 1.113 67 N CA -0.221 52.831 53.050 0.003 0.000 0.996 67 N CB 0.498 38.992 38.487 0.012 0.000 1.584 67 N HN 0.507 nan 8.380 nan 0.000 0.573 68 D N 3.550 123.946 120.400 -0.007 0.000 2.699 68 D HA -0.235 4.375 4.640 -0.049 0.000 0.239 68 D C 0.381 176.677 176.300 -0.006 0.000 1.136 68 D CA 2.865 56.861 54.000 -0.007 0.000 0.668 68 D CB -1.669 39.128 40.800 -0.005 0.000 1.060 68 D HN 1.162 nan 8.370 nan 0.000 0.429 69 N N -3.369 115.324 118.700 -0.012 0.000 2.800 69 N HA -0.160 4.551 4.740 -0.049 0.000 0.250 69 N C 0.323 175.829 175.510 -0.008 0.000 1.078 69 N CA 2.510 55.553 53.050 -0.012 0.000 0.804 69 N CB -2.406 36.078 38.487 -0.005 0.000 1.135 69 N HN 1.331 nan 8.380 nan 0.000 0.565 70 K N 0.595 120.990 120.400 -0.008 0.000 2.358 70 K HA 0.800 5.091 4.320 -0.049 0.000 0.260 70 K C 0.554 177.145 176.600 -0.015 0.000 0.956 70 K CA 0.252 56.542 56.287 0.005 0.000 0.834 70 K CB 0.570 33.081 32.500 0.019 0.000 1.102 70 K HN 1.471 nan 8.250 nan 0.000 0.431 71 T N -2.057 112.485 114.554 -0.021 0.000 2.918 71 T HA 0.506 4.827 4.350 -0.049 0.000 0.283 71 T C -0.011 174.687 174.700 -0.004 0.000 1.001 71 T CA -0.163 61.850 62.100 -0.146 0.000 1.041 71 T CB -0.073 68.653 68.868 -0.237 0.000 1.028 71 T HN 1.043 nan 8.240 nan 0.000 0.511 72 W N 0.606 121.921 121.300 0.025 0.000 6.199 72 W HA -0.146 4.483 4.660 -0.052 0.000 0.416 72 W C 0.358 176.899 176.519 0.037 0.000 1.636 72 W CA 0.716 58.071 57.345 0.016 0.000 1.040 72 W CB -1.772 27.684 29.460 -0.006 0.000 2.854 72 W HN 0.973 nan 8.180 nan 0.000 1.467 73 D N -0.450 120.062 120.400 0.187 0.000 2.473 73 D HA 0.083 4.693 4.640 -0.049 0.000 0.230 73 D C 0.820 177.195 176.300 0.124 0.000 1.097 73 D CA 0.797 54.877 54.000 0.132 0.000 0.861 73 D CB 0.451 41.296 40.800 0.076 0.000 1.114 73 D HN -0.113 nan 8.370 nan 0.000 0.500 74 K N 0.515 121.022 120.400 0.179 0.000 2.435 74 K HA 0.370 4.661 4.320 -0.049 0.000 0.251 74 K C -0.798 175.980 176.600 0.297 0.000 0.954 74 K CA -0.782 55.596 56.287 0.151 0.000 0.820 74 K CB 2.009 34.542 32.500 0.054 0.000 1.292 74 K HN 0.102 nan 8.250 nan 0.000 0.436 75 N N -1.479 117.322 118.700 0.169 0.000 2.563 75 N HA 0.165 4.875 4.740 -0.049 0.000 0.288 75 N C 0.718 176.235 175.510 0.012 0.000 1.246 75 N CA -0.834 52.371 53.050 0.259 0.000 0.946 75 N CB 0.238 38.797 38.487 0.120 0.000 1.213 75 N HN 0.145 nan 8.380 nan 0.000 0.578 76 V N -0.152 119.824 119.914 0.104 0.000 2.490 76 V HA -0.169 3.922 4.120 -0.049 0.000 0.250 76 V C 1.845 177.767 176.094 -0.286 0.000 1.061 76 V CA 1.862 64.072 62.300 -0.151 0.000 1.064 76 V CB -0.720 31.188 31.823 0.141 0.000 0.670 76 V HN 0.679 nan 8.190 nan 0.000 0.461 77 K N -0.602 119.587 120.400 -0.352 0.000 2.031 77 K HA -0.112 4.178 4.320 -0.049 0.000 0.205 77 K C 1.893 178.352 176.600 -0.235 0.000 1.049 77 K CA 1.481 57.500 56.287 -0.447 0.000 0.939 77 K CB -0.323 31.861 32.500 -0.526 0.000 0.717 77 K HN 0.446 nan 8.250 nan 0.000 0.438 78 D N 1.071 121.344 120.400 -0.211 0.000 2.172 78 D HA -0.191 4.420 4.640 -0.049 0.000 0.196 78 D C 1.491 177.628 176.300 -0.272 0.000 0.999 78 D CA 1.316 55.205 54.000 -0.186 0.000 0.856 78 D CB -0.005 40.709 40.800 -0.144 0.000 0.934 78 D HN 0.181 nan 8.370 nan 0.000 0.453 79 L N -0.056 120.888 121.223 -0.464 0.000 2.667 79 L HA 0.122 4.432 4.340 -0.049 0.000 0.232 79 L C 0.265 176.752 176.870 -0.639 0.000 1.138 79 L CA -0.171 54.219 54.840 -0.750 0.000 0.921 79 L CB -0.013 41.158 42.059 -1.480 0.000 1.180 79 L HN -0.117 nan 8.230 nan 0.000 0.487 80 N N -0.254 118.280 118.700 -0.276 0.000 2.721 80 N HA -0.245 4.466 4.740 -0.049 0.000 0.249 80 N C -0.425 175.153 175.510 0.114 0.000 1.072 80 N CA 0.791 53.836 53.050 -0.008 0.000 0.710 80 N CB -0.889 37.588 38.487 -0.016 0.000 0.993 80 N HN 0.190 nan 8.380 nan 0.000 0.547 81 Y N 0.653 120.930 120.300 -0.037 0.000 2.340 81 Y HA 0.385 4.905 4.550 -0.049 0.000 0.327 81 Y C 1.419 177.366 175.900 0.078 0.000 1.321 81 Y CA -0.704 57.358 58.100 -0.064 0.000 1.433 81 Y CB 0.559 38.871 38.460 -0.246 0.000 1.373 81 Y HN 0.025 nan 8.280 nan 0.000 0.538 82 E N 0.188 120.506 120.200 0.197 0.000 2.232 82 E HA 0.613 4.933 4.350 -0.049 0.000 0.264 82 E C -1.563 175.096 176.600 0.098 0.000 0.973 82 E CA -0.836 55.631 56.400 0.113 0.000 0.849 82 E CB 1.612 31.319 29.700 0.012 0.000 1.198 82 E HN 0.214 nan 8.360 nan 0.000 0.407 83 L N 1.551 122.790 121.223 0.026 0.000 2.386 83 L HA 0.388 4.699 4.340 -0.049 0.000 0.271 83 L C -1.345 175.444 176.870 -0.134 0.000 0.993 83 L CA -0.637 54.165 54.840 -0.063 0.000 0.819 83 L CB 1.511 43.475 42.059 -0.157 0.000 1.294 83 L HN 0.331 nan 8.230 nan 0.000 0.414 84 L N 4.785 125.921 121.223 -0.146 0.000 2.298 84 L HA 0.621 4.932 4.340 -0.049 0.000 0.284 84 L C -1.036 175.714 176.870 -0.200 0.000 1.013 84 L CA -0.191 54.557 54.840 -0.153 0.000 0.824 84 L CB 0.864 42.842 42.059 -0.135 0.000 1.221 84 L HN 0.305 nan 8.230 nan 0.000 0.418 85 I N 6.763 127.235 120.570 -0.163 0.000 2.312 85 I HA 0.384 4.524 4.170 -0.049 0.000 0.290 85 I C -0.329 175.833 176.117 0.074 0.000 1.008 85 I CA -0.572 60.671 61.300 -0.096 0.000 1.226 85 I CB 1.327 39.250 38.000 -0.128 0.000 1.371 85 I HN 0.237 nan 8.210 nan 0.000 0.468 86 V N 5.164 125.086 119.914 0.012 0.000 2.448 86 V HA 0.326 4.416 4.120 -0.049 0.000 0.295 86 V C 0.559 176.740 176.094 0.146 0.000 1.025 86 V CA -0.717 61.615 62.300 0.053 0.000 0.859 86 V CB 1.820 33.593 31.823 -0.084 0.000 0.988 86 V HN 0.882 nan 8.190 nan 0.000 0.431 87 S N 4.113 119.850 115.700 0.062 0.000 2.564 87 S HA 0.410 4.850 4.470 -0.049 0.000 0.278 87 S C -0.337 174.272 174.600 0.015 0.000 1.333 87 S CA -0.105 58.123 58.200 0.048 0.000 1.048 87 S CB 1.151 64.206 63.200 -0.242 0.000 0.900 87 S HN 0.792 nan 8.310 nan 0.000 0.505 88 Q N 3.477 123.332 119.800 0.093 0.000 3.147 88 Q HA 0.296 4.607 4.340 -0.049 0.000 0.224 88 Q C -0.120 175.865 176.000 -0.025 0.000 0.901 88 Q CA -0.647 55.153 55.803 -0.004 0.000 0.729 88 Q CB -0.023 28.759 28.738 0.075 0.000 1.363 88 Q HN 0.789 nan 8.270 nan 0.000 0.467 89 F N 0.647 120.581 119.950 -0.026 0.000 2.269 89 F HA -0.005 4.478 4.527 -0.074 0.000 0.301 89 F C 1.575 177.398 175.800 0.038 0.000 1.082 89 F CA 1.425 59.456 58.000 0.051 0.000 1.360 89 F CB -0.799 38.166 39.000 -0.058 0.000 1.041 89 F HN 0.415 nan 8.300 nan 0.000 0.512 90 T N -1.086 112.903 114.554 -0.940 0.000 2.977 90 T HA -0.108 4.212 4.350 -0.049 0.000 0.271 90 T C 1.779 176.432 174.700 -0.078 0.000 1.105 90 T CA 1.157 62.897 62.100 -0.600 0.000 1.116 90 T CB -1.003 67.473 68.868 -0.652 0.000 0.878 90 T HN 0.535 nan 8.240 nan 0.000 0.509 91 L N -0.804 120.338 121.223 -0.135 0.000 2.549 91 L HA 0.122 4.433 4.340 -0.049 0.000 0.230 91 L C 0.870 177.555 176.870 -0.309 0.000 1.162 91 L CA 0.882 55.597 54.840 -0.208 0.000 0.834 91 L CB -0.361 41.529 42.059 -0.283 0.000 0.947 91 L HN 0.300 nan 8.230 nan 0.000 0.452 92 F N -0.883 119.204 119.950 0.227 0.000 2.772 92 F HA 0.280 4.771 4.527 -0.059 0.000 0.302 92 F C 1.475 177.478 175.800 0.337 0.000 1.136 92 F CA -0.706 57.450 58.000 0.260 0.000 1.322 92 F CB 0.113 39.261 39.000 0.246 0.000 0.967 92 F HN -0.166 nan 8.300 nan 0.000 0.513 93 G N 1.432 110.515 108.800 0.471 0.000 2.690 93 G HA2 -0.073 3.857 3.960 -0.049 0.000 0.294 93 G HA3 -0.073 3.857 3.960 -0.049 0.000 0.294 93 G C 0.160 175.071 174.900 0.019 0.000 0.793 93 G CA -0.303 44.911 45.100 0.191 0.000 1.818 93 G HN 0.117 nan 8.290 nan 0.000 0.515 94 N N 1.438 120.137 118.700 -0.001 0.000 2.454 94 N HA 0.025 4.735 4.740 -0.049 0.000 0.260 94 N C 1.275 176.741 175.510 -0.074 0.000 1.218 94 N CA 0.811 53.858 53.050 -0.006 0.000 0.904 94 N CB 1.080 39.579 38.487 0.019 0.000 1.065 94 N HN 0.411 nan 8.380 nan 0.000 0.462 95 T N -0.223 114.304 114.554 -0.045 0.000 3.087 95 T HA 0.218 4.539 4.350 -0.049 0.000 0.283 95 T C 1.213 175.891 174.700 -0.036 0.000 0.956 95 T CA -0.258 61.809 62.100 -0.055 0.000 0.894 95 T CB 0.057 68.896 68.868 -0.049 0.000 1.160 95 T HN 0.380 nan 8.240 nan 0.000 0.532 96 K N 1.794 122.181 120.400 -0.023 0.000 2.089 96 K HA -0.031 4.260 4.320 -0.049 0.000 0.210 96 K C 1.194 177.784 176.600 -0.017 0.000 1.048 96 K CA 1.193 57.471 56.287 -0.015 0.000 0.926 96 K CB 0.030 32.529 32.500 -0.002 0.000 0.714 96 K HN 0.257 nan 8.250 nan 0.000 0.448 97 K N 0.274 120.661 120.400 -0.022 0.000 2.814 97 K HA 0.264 4.555 4.320 -0.049 0.000 0.213 97 K C -0.016 176.569 176.600 -0.026 0.000 1.113 97 K CA 0.064 56.339 56.287 -0.020 0.000 1.145 97 K CB 1.264 33.754 32.500 -0.017 0.000 0.948 97 K HN 0.281 nan 8.250 nan 0.000 0.464 98 G N 0.837 109.619 108.800 -0.029 0.000 2.347 98 G HA2 -0.119 3.812 3.960 -0.049 0.000 0.321 98 G HA3 -0.119 3.812 3.960 -0.049 0.000 0.321 98 G C -0.627 174.252 174.900 -0.036 0.000 1.412 98 G CA -0.836 44.246 45.100 -0.030 0.000 0.990 98 G HN 0.032 nan 8.290 nan 0.000 0.637 99 N N -0.374 118.308 118.700 -0.029 0.000 2.280 99 N HA 0.049 4.760 4.740 -0.049 0.000 0.192 99 N C 0.452 175.946 175.510 -0.026 0.000 1.109 99 N CA 0.282 53.317 53.050 -0.026 0.000 0.855 99 N CB 0.788 39.265 38.487 -0.017 0.000 0.974 99 N HN 0.555 nan 8.380 nan 0.000 0.482 100 K N 2.277 122.655 120.400 -0.036 0.000 2.264 100 K HA 0.303 4.594 4.320 -0.049 0.000 0.277 100 K C -2.629 173.907 176.600 -0.107 0.000 1.067 100 K CA -1.567 54.696 56.287 -0.040 0.000 0.900 100 K CB 0.973 33.459 32.500 -0.024 0.000 1.124 100 K HN -0.177 nan 8.250 nan 0.000 0.469 101 P HA 0.060 nan 4.420 nan 0.000 0.276 101 P C -1.379 175.496 177.300 -0.707 0.000 1.230 101 P CA -0.263 62.614 63.100 -0.371 0.000 0.776 101 P CB 0.710 32.224 31.700 -0.311 0.000 0.888 102 D N 0.681 120.702 120.400 -0.633 0.000 2.256 102 D HA 0.334 4.944 4.640 -0.049 0.000 0.246 102 D C -1.031 174.935 176.300 -0.558 0.000 1.042 102 D CA -0.650 53.010 54.000 -0.566 0.000 0.841 102 D CB 0.571 41.244 40.800 -0.211 0.000 1.223 102 D HN 0.126 nan 8.370 nan 0.000 0.470 103 F N 1.267 121.293 119.950 0.127 0.000 2.963 103 F HA 0.283 4.790 4.527 -0.033 0.000 0.321 103 F C 2.168 178.013 175.800 0.075 0.000 1.234 103 F CA -0.188 57.917 58.000 0.175 0.000 1.296 103 F CB -0.787 38.392 39.000 0.298 0.000 0.981 103 F HN 0.739 nan 8.300 nan 0.000 0.507 104 H N -0.128 119.007 119.070 0.108 0.000 2.290 104 H HA -0.116 4.410 4.556 -0.049 0.000 0.298 104 H C 1.981 177.285 175.328 -0.040 0.000 1.087 104 H CA 2.295 58.363 56.048 0.033 0.000 1.291 104 H CB -0.348 29.418 29.762 0.006 0.000 1.369 104 H HN 0.201 nan 8.280 nan 0.000 0.492 105 L N 0.914 122.093 121.223 -0.073 0.000 2.265 105 L HA 0.207 4.518 4.340 -0.049 0.000 0.215 105 L C 2.109 178.572 176.870 -0.679 0.000 1.117 105 L CA 0.581 55.198 54.840 -0.372 0.000 0.782 105 L CB -1.378 40.527 42.059 -0.257 0.000 0.914 105 L HN 0.706 nan 8.230 nan 0.000 0.441 106 A N 0.604 123.245 122.820 -0.298 0.000 2.524 106 A HA 0.058 4.348 4.320 -0.049 0.000 0.250 106 A C 0.790 178.255 177.584 -0.197 0.000 1.078 106 A CA -0.168 51.742 52.037 -0.213 0.000 0.761 106 A CB -0.347 18.797 19.000 0.238 0.000 1.012 106 A HN 0.299 nan 8.150 nan 0.000 0.500 107 K N 2.092 122.379 120.400 -0.189 0.000 2.469 107 K HA 0.351 4.641 4.320 -0.049 0.000 0.274 107 K C 0.485 177.070 176.600 -0.025 0.000 0.983 107 K CA 0.669 56.896 56.287 -0.100 0.000 0.974 107 K CB 0.265 32.734 32.500 -0.052 0.000 0.913 107 K HN 0.826 nan 8.250 nan 0.000 0.493 108 E N 4.258 124.442 120.200 -0.027 0.000 2.415 108 E HA 0.076 4.397 4.350 -0.049 0.000 0.263 108 E C -2.062 174.567 176.600 0.048 0.000 0.995 108 E CA -1.528 54.865 56.400 -0.010 0.000 0.915 108 E CB -0.330 29.361 29.700 -0.015 0.000 0.951 108 E HN 0.622 nan 8.360 nan 0.000 0.449 109 P HA -0.313 nan 4.420 nan 0.000 0.221 109 P C 0.963 178.368 177.300 0.175 0.000 1.160 109 P CA 1.880 65.083 63.100 0.172 0.000 0.933 109 P CB 0.223 31.978 31.700 0.092 0.000 0.793 110 N N -0.883 117.868 118.700 0.086 0.000 2.025 110 N HA -0.150 4.561 4.740 -0.049 0.000 0.194 110 N C 1.709 177.239 175.510 0.033 0.000 1.044 110 N CA 1.595 54.673 53.050 0.047 0.000 0.851 110 N CB -1.147 37.357 38.487 0.029 0.000 1.036 110 N HN 0.235 nan 8.380 nan 0.000 0.422 111 E N 0.950 121.175 120.200 0.042 0.000 2.153 111 E HA -0.035 4.285 4.350 -0.049 0.000 0.194 111 E C 2.165 178.825 176.600 0.100 0.000 0.988 111 E CA 0.867 57.297 56.400 0.050 0.000 0.811 111 E CB -0.901 28.811 29.700 0.021 0.000 0.746 111 E HN 0.595 nan 8.360 nan 0.000 0.466 112 A N 1.200 124.097 122.820 0.129 0.000 1.883 112 A HA -0.104 4.187 4.320 -0.049 0.000 0.217 112 A C 2.290 179.950 177.584 0.126 0.000 1.186 112 A CA 1.747 53.930 52.037 0.243 0.000 0.624 112 A CB -0.700 18.531 19.000 0.385 0.000 0.822 112 A HN 0.366 nan 8.150 nan 0.000 0.444 113 L N 0.320 121.409 121.223 -0.223 0.000 2.012 113 L HA -0.202 4.108 4.340 -0.049 0.000 0.210 113 L C 2.739 179.513 176.870 -0.161 0.000 1.073 113 L CA 2.452 56.893 54.840 -0.664 0.000 0.748 113 L CB -0.852 40.817 42.059 -0.650 0.000 0.891 113 L HN 0.477 nan 8.230 nan 0.000 0.431 114 I N -1.879 118.681 120.570 -0.016 0.000 2.142 114 I HA -0.311 3.830 4.170 -0.049 0.000 0.240 114 I C 2.593 178.800 176.117 0.149 0.000 1.078 114 I CA 2.505 63.836 61.300 0.052 0.000 1.343 114 I CB -1.754 36.285 38.000 0.064 0.000 1.046 114 I HN 0.432 nan 8.210 nan 0.000 0.405 115 F N -0.019 119.979 119.950 0.080 0.000 2.065 115 F HA -0.266 4.226 4.527 -0.058 0.000 0.298 115 F C 2.465 178.400 175.800 0.225 0.000 1.112 115 F CA 2.632 60.734 58.000 0.169 0.000 1.212 115 F CB -0.912 38.209 39.000 0.201 0.000 0.975 115 F HN 0.440 nan 8.300 nan 0.000 0.476 116 Y N 1.304 121.719 120.300 0.193 0.000 2.114 116 Y HA -0.316 4.344 4.550 0.183 0.000 0.282 116 Y C 2.347 178.283 175.900 0.060 0.000 1.165 116 Y CA 2.272 60.452 58.100 0.133 0.000 1.148 116 Y CB -0.802 37.753 38.460 0.158 0.000 0.972 116 Y HN 0.062 nan 8.280 nan 0.000 0.504 117 N N -0.188 118.560 118.700 0.082 0.000 2.223 117 N HA -0.160 4.551 4.740 -0.049 0.000 0.185 117 N C 1.925 177.409 175.510 -0.043 0.000 1.016 117 N CA 1.438 54.485 53.050 -0.004 0.000 0.863 117 N CB -0.327 38.177 38.487 0.028 0.000 0.983 117 N HN 0.223 nan 8.380 nan 0.000 0.429 118 K N 0.977 121.356 120.400 -0.035 0.000 2.057 118 K HA 0.057 4.347 4.320 -0.049 0.000 0.207 118 K C 2.232 178.886 176.600 0.088 0.000 1.049 118 K CA 0.484 56.752 56.287 -0.031 0.000 0.931 118 K CB -0.595 31.824 32.500 -0.135 0.000 0.714 118 K HN 0.323 nan 8.250 nan 0.000 0.440 119 I N 0.519 121.079 120.570 -0.017 0.000 2.179 119 I HA -0.235 3.905 4.170 -0.049 0.000 0.242 119 I C 2.167 178.278 176.117 -0.010 0.000 1.088 119 I CA 1.186 62.428 61.300 -0.096 0.000 1.357 119 I CB -0.444 37.434 38.000 -0.203 0.000 1.051 119 I HN 0.164 nan 8.210 nan 0.000 0.409 120 I N 0.671 121.198 120.570 -0.073 0.000 2.286 120 I HA -0.275 3.866 4.170 -0.049 0.000 0.248 120 I C 2.140 178.311 176.117 0.091 0.000 1.115 120 I CA 1.636 62.951 61.300 0.024 0.000 1.392 120 I CB -1.374 36.554 38.000 -0.120 0.000 1.065 120 I HN 0.254 nan 8.210 nan 0.000 0.418 121 D N 0.531 120.959 120.400 0.047 0.000 2.117 121 D HA -0.200 4.410 4.640 -0.049 0.000 0.197 121 D C 2.131 178.482 176.300 0.084 0.000 0.987 121 D CA 1.093 55.125 54.000 0.054 0.000 0.829 121 D CB -0.033 40.782 40.800 0.025 0.000 0.961 121 D HN 0.276 nan 8.370 nan 0.000 0.460 122 E N -0.115 120.143 120.200 0.096 0.000 2.077 122 E HA -0.139 4.181 4.350 -0.049 0.000 0.193 122 E C 1.862 178.475 176.600 0.022 0.000 0.989 122 E CA 0.681 57.122 56.400 0.069 0.000 0.800 122 E CB -0.415 29.334 29.700 0.083 0.000 0.746 122 E HN 0.136 nan 8.360 nan 0.000 0.452 123 F N 1.127 121.080 119.950 0.006 0.000 2.091 123 F HA -0.218 4.278 4.527 -0.052 0.000 0.299 123 F C 2.160 177.996 175.800 0.060 0.000 1.103 123 F CA 1.782 59.795 58.000 0.021 0.000 1.228 123 F CB -0.316 38.682 39.000 -0.002 0.000 0.984 123 F HN 0.037 nan 8.300 nan 0.000 0.477 124 K N -0.181 120.357 120.400 0.230 0.000 2.057 124 K HA -0.194 4.097 4.320 -0.049 0.000 0.206 124 K C 2.107 178.770 176.600 0.105 0.000 1.050 124 K CA 1.364 57.727 56.287 0.126 0.000 0.935 124 K CB -0.256 32.282 32.500 0.064 0.000 0.715 124 K HN 0.144 nan 8.250 nan 0.000 0.439 125 K N 1.357 121.812 120.400 0.093 0.000 2.147 125 K HA -0.179 4.111 4.320 -0.049 0.000 0.205 125 K C 1.802 178.454 176.600 0.086 0.000 1.049 125 K CA 1.424 57.755 56.287 0.072 0.000 0.936 125 K CB 0.160 32.696 32.500 0.060 0.000 0.722 125 K HN 0.174 nan 8.250 nan 0.000 0.446 126 Q N -1.433 118.431 119.800 0.107 0.000 2.424 126 Q HA -0.068 4.243 4.340 -0.049 0.000 0.204 126 Q C 0.698 176.809 176.000 0.186 0.000 0.933 126 Q CA 0.450 56.313 55.803 0.100 0.000 0.929 126 Q CB 0.355 29.116 28.738 0.038 0.000 1.037 126 Q HN 0.325 nan 8.270 nan 0.000 0.511 127 Y N -0.266 120.070 120.300 0.060 0.000 2.977 127 Y HA 0.351 4.869 4.550 -0.053 0.000 0.130 127 Y C -0.738 175.183 175.900 0.035 0.000 0.885 127 Y CA -0.223 57.909 58.100 0.054 0.000 1.879 127 Y CB 0.718 39.229 38.460 0.085 0.000 1.258 127 Y HN -0.082 nan 8.280 nan 0.000 0.284 128 N N 0.619 119.275 118.700 -0.073 0.000 2.666 128 N HA 0.156 4.867 4.740 -0.049 0.000 0.260 128 N C -0.936 174.452 175.510 -0.205 0.000 1.077 128 N CA 0.038 52.949 53.050 -0.233 0.000 1.026 128 N CB 1.035 39.228 38.487 -0.492 0.000 1.653 128 N HN 0.229 nan 8.380 nan 0.000 0.533 129 D N 1.259 121.597 120.400 -0.103 0.000 2.203 129 D HA -0.139 4.472 4.640 -0.049 0.000 0.199 129 D C 0.449 176.688 176.300 -0.101 0.000 0.997 129 D CA 1.436 55.392 54.000 -0.072 0.000 0.863 129 D CB 0.246 41.020 40.800 -0.044 0.000 0.928 129 D HN 0.641 nan 8.370 nan 0.000 0.458 130 D N -1.157 119.157 120.400 -0.144 0.000 2.350 130 D HA 0.028 4.638 4.640 -0.049 0.000 0.213 130 D C 1.215 177.417 176.300 -0.163 0.000 1.031 130 D CA 0.362 54.285 54.000 -0.128 0.000 0.861 130 D CB 0.344 41.079 40.800 -0.108 0.000 0.926 130 D HN -0.118 nan 8.370 nan 0.000 0.520 131 K N -0.035 120.204 120.400 -0.267 0.000 2.374 131 K HA 0.174 4.465 4.320 -0.049 0.000 0.196 131 K C -0.072 176.433 176.600 -0.157 0.000 1.023 131 K CA 0.039 56.157 56.287 -0.283 0.000 1.103 131 K CB 1.347 33.422 32.500 -0.708 0.000 0.848 131 K HN 0.158 nan 8.250 nan 0.000 0.528 132 I N 2.849 123.339 120.570 -0.133 0.000 2.354 132 I HA 0.220 4.360 4.170 -0.049 0.000 0.286 132 I C -0.009 176.056 176.117 -0.087 0.000 1.007 132 I CA -0.752 60.480 61.300 -0.114 0.000 1.167 132 I CB 1.108 39.055 38.000 -0.089 0.000 1.320 132 I HN -0.256 nan 8.210 nan 0.000 0.458 133 K N 7.213 127.560 120.400 -0.088 0.000 2.166 133 K HA 0.760 5.050 4.320 -0.049 0.000 0.245 133 K C -0.240 176.337 176.600 -0.037 0.000 0.967 133 K CA -0.649 55.607 56.287 -0.051 0.000 0.863 133 K CB 2.895 35.367 32.500 -0.046 0.000 1.107 133 K HN 0.675 nan 8.250 nan 0.000 0.436 134 I N -3.464 117.116 120.570 0.016 0.000 3.264 134 I HA 0.680 4.820 4.170 -0.049 0.000 0.315 134 I C 0.203 176.368 176.117 0.080 0.000 1.154 134 I CA -1.136 60.216 61.300 0.086 0.000 0.962 134 I CB 2.005 40.116 38.000 0.185 0.000 1.265 134 I HN 0.527 nan 8.210 nan 0.000 0.463 135 G N 1.018 109.881 108.800 0.106 0.000 2.574 135 G HA2 0.360 4.290 3.960 -0.049 0.000 0.248 135 G HA3 0.360 4.290 3.960 -0.049 0.000 0.248 135 G C -0.976 173.976 174.900 0.086 0.000 1.422 135 G CA -0.725 44.410 45.100 0.058 0.000 1.051 135 G HN 0.744 nan 8.290 nan 0.000 0.560 136 K N 0.212 120.644 120.400 0.054 0.000 2.354 136 K HA 0.281 4.571 4.320 -0.049 0.000 0.257 136 K C -0.770 175.877 176.600 0.078 0.000 1.062 136 K CA -0.656 55.680 56.287 0.082 0.000 0.971 136 K CB 0.260 32.797 32.500 0.062 0.000 1.305 136 K HN 0.275 nan 8.250 nan 0.000 0.449 137 F N 2.989 122.919 119.950 -0.034 0.000 2.623 137 F HA 0.013 4.426 4.527 -0.189 0.000 0.386 137 F C 1.399 177.176 175.800 -0.039 0.000 1.068 137 F CA 2.222 60.162 58.000 -0.100 0.000 1.265 137 F CB 0.473 39.396 39.000 -0.128 0.000 1.026 137 F HN 0.915 nan 8.300 nan 0.000 0.568 138 G N 3.681 112.148 108.800 -0.555 0.000 2.189 138 G HA2 -0.333 3.598 3.960 -0.049 0.000 0.267 138 G HA3 -0.333 3.598 3.960 -0.049 0.000 0.267 138 G C 0.037 174.891 174.900 -0.076 0.000 0.975 138 G CA 0.241 45.170 45.100 -0.285 0.000 0.644 138 G HN 0.745 nan 8.290 nan 0.000 0.537 139 N N -0.844 117.829 118.700 -0.045 0.000 2.430 139 N HA 0.447 5.158 4.740 -0.049 0.000 0.298 139 N C -0.473 175.059 175.510 0.037 0.000 1.130 139 N CA -0.707 52.362 53.050 0.031 0.000 0.894 139 N CB 1.347 39.867 38.487 0.055 0.000 1.209 139 N HN 0.186 nan 8.380 nan 0.000 0.503 140 Y N 1.657 121.952 120.300 -0.009 0.000 2.610 140 Y HA 0.109 4.640 4.550 -0.032 0.000 0.332 140 Y C -0.438 175.461 175.900 -0.001 0.000 1.201 140 Y CA 0.542 58.638 58.100 -0.006 0.000 1.465 140 Y CB 0.403 38.863 38.460 0.000 0.000 1.283 140 Y HN 0.374 nan 8.280 nan 0.000 0.563 141 M N 5.134 124.233 119.600 -0.834 0.000 2.518 141 M HA 0.243 4.694 4.480 -0.049 0.000 0.300 141 M C -1.451 174.468 176.300 -0.635 0.000 1.175 141 M CA -0.793 54.215 55.300 -0.487 0.000 0.890 141 M CB 2.320 34.777 32.600 -0.238 0.000 1.710 141 M HN 0.724 nan 8.290 nan 0.000 0.453 142 N N 2.144 120.710 118.700 -0.224 0.000 2.443 142 N HA 0.618 5.328 4.740 -0.049 0.000 0.269 142 N C -1.830 173.652 175.510 -0.046 0.000 0.985 142 N CA -0.389 52.604 53.050 -0.094 0.000 0.921 142 N CB 1.050 39.571 38.487 0.057 0.000 1.195 142 N HN 0.562 nan 8.380 nan 0.000 0.492 143 I N 2.163 122.715 120.570 -0.030 0.000 2.437 143 I HA 0.256 4.397 4.170 -0.049 0.000 0.279 143 I C -0.787 175.344 176.117 0.023 0.000 1.028 143 I CA -0.919 60.383 61.300 0.004 0.000 1.142 143 I CB 1.316 39.336 38.000 0.033 0.000 1.266 143 I HN 0.356 nan 8.210 nan 0.000 0.461 144 D N 6.585 126.995 120.400 0.016 0.000 2.338 144 D HA 0.254 4.864 4.640 -0.049 0.000 0.255 144 D C -0.236 176.076 176.300 0.019 0.000 1.237 144 D CA 0.178 54.190 54.000 0.019 0.000 0.883 144 D CB 1.912 42.720 40.800 0.013 0.000 1.087 144 D HN 0.071 nan 8.370 nan 0.000 0.485 145 V N 2.586 122.518 119.914 0.031 0.000 2.495 145 V HA 0.284 4.375 4.120 -0.049 0.000 0.298 145 V C 0.391 176.501 176.094 0.027 0.000 1.031 145 V CA -0.701 61.620 62.300 0.034 0.000 0.871 145 V CB 2.175 34.040 31.823 0.071 0.000 0.988 145 V HN 0.421 nan 8.190 nan 0.000 0.432 146 T N 4.475 119.039 114.554 0.017 0.000 2.891 146 T HA 0.264 4.585 4.350 -0.049 0.000 0.315 146 T C 0.168 174.880 174.700 0.021 0.000 1.054 146 T CA -0.380 61.729 62.100 0.014 0.000 0.958 146 T CB -0.375 68.495 68.868 0.004 0.000 1.008 146 T HN 0.525 nan 8.240 nan 0.000 0.521 147 N N 3.355 122.071 118.700 0.026 0.000 2.475 147 N HA 0.069 4.780 4.740 -0.049 0.000 0.267 147 N C -0.372 175.152 175.510 0.022 0.000 1.169 147 N CA -0.069 52.998 53.050 0.030 0.000 0.947 147 N CB 1.047 39.553 38.487 0.032 0.000 1.061 147 N HN 0.560 nan 8.380 nan 0.000 0.466 148 D N 1.736 122.151 120.400 0.024 0.000 2.479 148 D HA 0.467 5.077 4.640 -0.049 0.000 0.247 148 D C 0.775 177.077 176.300 0.004 0.000 1.119 148 D CA -0.421 53.593 54.000 0.024 0.000 0.922 148 D CB -0.146 40.686 40.800 0.053 0.000 1.014 148 D HN 0.699 nan 8.370 nan 0.000 0.510 149 G N 3.718 112.519 108.800 0.001 0.000 3.714 149 G HA2 -0.069 3.861 3.960 -0.049 0.000 0.146 149 G HA3 -0.069 3.861 3.960 -0.049 0.000 0.146 149 G C -1.900 173.003 174.900 0.005 0.000 2.286 149 G CA -0.380 44.715 45.100 -0.008 0.000 1.218 149 G HN 0.533 nan 8.290 nan 0.000 0.362 150 P HA 0.686 nan 4.420 nan 0.000 0.276 150 P C -0.979 176.336 177.300 0.024 0.000 1.252 150 P CA -0.462 62.648 63.100 0.016 0.000 0.802 150 P CB 1.855 33.567 31.700 0.021 0.000 1.035 151 V N 1.071 120.995 119.914 0.016 0.000 2.409 151 V HA 0.322 4.412 4.120 -0.049 0.000 0.290 151 V C -0.364 175.749 176.094 0.032 0.000 1.017 151 V CA -0.352 61.973 62.300 0.042 0.000 0.841 151 V CB 1.483 33.316 31.823 0.017 0.000 1.003 151 V HN 0.635 nan 8.190 nan 0.000 0.426 152 T N 6.344 120.924 114.554 0.044 0.000 2.792 152 T HA 0.638 4.958 4.350 -0.049 0.000 0.280 152 T C -0.486 174.242 174.700 0.046 0.000 0.990 152 T CA -0.380 61.749 62.100 0.049 0.000 0.960 152 T CB 1.363 70.258 68.868 0.045 0.000 0.939 152 T HN 0.245 nan 8.240 nan 0.000 0.439 153 I N 3.332 123.937 120.570 0.059 0.000 2.465 153 I HA 0.405 4.545 4.170 -0.049 0.000 0.291 153 I C -0.826 175.366 176.117 0.124 0.000 1.014 153 I CA -1.183 60.149 61.300 0.053 0.000 1.093 153 I CB 1.755 39.757 38.000 0.003 0.000 1.267 153 I HN 0.710 nan 8.210 nan 0.000 0.431 154 Y N 6.888 127.183 120.300 -0.008 0.000 2.393 154 Y HA 0.701 5.220 4.550 -0.052 0.000 0.341 154 Y C -0.935 174.973 175.900 0.012 0.000 0.988 154 Y CA -0.620 57.480 58.100 0.001 0.000 1.078 154 Y CB 1.600 40.051 38.460 -0.014 0.000 1.203 154 Y HN 0.416 nan 8.280 nan 0.000 0.453 155 I N 5.677 125.821 120.570 -0.710 0.000 2.534 155 I HA 0.235 4.376 4.170 -0.049 0.000 0.288 155 I C -1.541 174.150 176.117 -0.710 0.000 1.077 155 I CA -0.787 60.221 61.300 -0.486 0.000 1.051 155 I CB 1.960 39.874 38.000 -0.143 0.000 1.234 155 I HN 0.556 nan 8.210 nan 0.000 0.425 156 D N 4.108 124.245 120.400 -0.438 0.000 2.440 156 D HA 0.166 4.776 4.640 -0.049 0.000 0.239 156 D C 1.101 177.317 176.300 -0.139 0.000 1.084 156 D CA -0.310 53.540 54.000 -0.250 0.000 0.843 156 D CB 1.750 42.527 40.800 -0.039 0.000 1.097 156 D HN 0.682 nan 8.370 nan 0.000 0.531 157 T N 0.971 115.433 114.554 -0.153 0.000 3.051 157 T HA -0.142 4.178 4.350 -0.049 0.000 0.269 157 T C 0.949 175.634 174.700 -0.025 0.000 1.127 157 T CA 0.872 62.881 62.100 -0.152 0.000 1.107 157 T CB -0.225 68.585 68.868 -0.097 0.000 0.898 157 T HN 0.343 nan 8.240 nan 0.000 0.517 158 H N 0.676 119.703 119.070 -0.072 0.000 2.610 158 H HA 0.436 4.965 4.556 -0.046 0.000 0.302 158 H C 0.268 175.562 175.328 -0.056 0.000 1.063 158 H CA -0.652 55.352 56.048 -0.075 0.000 1.159 158 H CB -0.163 29.559 29.762 -0.066 0.000 1.427 158 H HN 0.530 nan 8.280 nan 0.000 0.553 159 D N -0.415 120.002 120.400 0.028 0.000 2.949 159 D HA 0.173 4.784 4.640 -0.049 0.000 0.247 159 D C 0.741 177.017 176.300 -0.041 0.000 1.552 159 D CA 0.023 54.027 54.000 0.007 0.000 1.231 159 D CB 0.604 41.420 40.800 0.026 0.000 0.990 159 D HN 0.070 nan 8.370 nan 0.000 0.270 160 I N 0.000 120.527 120.570 -0.072 0.000 2.984 160 I HA 0.000 4.141 4.170 -0.049 0.000 0.288 160 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 160 I CB 0.000 37.896 38.000 -0.174 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494