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 1bd7_1_B DATA FIRST_RESID -1 DATA SEQUENCE NXPKIIIFEQ ENFQGHSHEL SGPCPNLKEG MEKAGSVLVQ AGPWVGYEQA DATA SEQUENCE NCKGEQFVFE KGEYPRWDSW TXXXDSLSSL RPIKXXXXEH KIILYENPNF DATA SEQUENCE TGKKMEIDDD VPSFHAXHGQ EKVSSVRVQS GTWVGYQYPG YRGLQYLLEK DATA SEQUENCE GDYKDNSDFG APHPQVQSVR RIRDMQG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.569 175.510 0.098 0.000 1.280 -1 N CA 0.000 53.080 53.050 0.051 0.000 0.885 -1 N CB 0.000 38.515 38.487 0.047 0.000 1.341 2 K N 1.588 122.269 120.400 0.468 0.000 2.561 2 K HA 0.743 5.065 4.320 0.003 0.000 0.254 2 K C -1.984 174.525 176.600 -0.151 0.000 0.942 2 K CA -0.614 55.773 56.287 0.168 0.000 0.818 2 K CB 2.000 34.544 32.500 0.074 0.000 1.306 2 K HN 0.540 nan 8.250 nan 0.000 0.435 3 I N 4.740 125.004 120.570 -0.510 0.000 2.619 3 I HA 0.471 4.643 4.170 0.003 0.000 0.292 3 I C -1.673 174.142 176.117 -0.502 0.000 1.100 3 I CA -1.016 59.845 61.300 -0.730 0.000 1.043 3 I CB 1.619 38.703 38.000 -1.527 0.000 1.239 3 I HN 0.576 nan 8.210 nan 0.000 0.420 4 I N 7.977 128.324 120.570 -0.370 0.000 2.436 4 I HA 0.461 4.633 4.170 0.003 0.000 0.289 4 I C -0.611 175.286 176.117 -0.367 0.000 1.010 4 I CA -0.327 60.753 61.300 -0.367 0.000 1.098 4 I CB 1.819 39.614 38.000 -0.343 0.000 1.266 4 I HN 0.392 nan 8.210 nan 0.000 0.434 5 I N 5.723 126.060 120.570 -0.390 0.000 2.404 5 I HA 0.592 4.764 4.170 0.003 0.000 0.293 5 I C -1.374 174.600 176.117 -0.239 0.000 0.992 5 I CA -0.166 60.992 61.300 -0.236 0.000 1.149 5 I CB 0.802 38.663 38.000 -0.231 0.000 1.315 5 I HN 0.277 nan 8.210 nan 0.000 0.446 6 F N 4.927 124.944 119.950 0.112 0.000 2.432 6 F HA 0.442 4.971 4.527 0.003 0.000 0.329 6 F C 1.300 177.178 175.800 0.129 0.000 1.076 6 F CA -0.421 57.664 58.000 0.143 0.000 1.018 6 F CB 1.342 40.425 39.000 0.138 0.000 1.201 6 F HN 0.518 nan 8.300 nan 0.000 0.489 7 E N 0.012 120.402 120.200 0.317 0.000 2.435 7 E HA -0.006 4.345 4.350 0.003 0.000 0.195 7 E C -0.082 176.601 176.600 0.138 0.000 1.029 7 E CA 0.535 57.053 56.400 0.197 0.000 0.865 7 E CB 0.319 30.128 29.700 0.181 0.000 0.833 7 E HN 0.579 nan 8.360 nan 0.000 0.510 8 Q N -0.144 119.744 119.800 0.146 0.000 2.528 8 Q HA 0.260 4.602 4.340 0.003 0.000 0.289 8 Q C -0.792 175.217 176.000 0.014 0.000 1.091 8 Q CA -0.661 55.180 55.803 0.063 0.000 0.797 8 Q CB 2.193 30.943 28.738 0.020 0.000 1.466 8 Q HN -0.010 nan 8.270 nan 0.000 0.436 9 E N 0.858 121.038 120.200 -0.033 0.000 2.442 9 E HA -0.073 4.279 4.350 0.003 0.000 0.260 9 E C -0.310 176.150 176.600 -0.234 0.000 1.148 9 E CA 0.190 56.522 56.400 -0.113 0.000 0.976 9 E CB 0.311 29.969 29.700 -0.070 0.000 0.967 9 E HN 0.484 nan 8.360 nan 0.000 0.454 10 N N 1.654 120.123 118.700 -0.385 0.000 2.696 10 N HA -0.261 4.480 4.740 0.003 0.000 0.249 10 N C -0.741 174.516 175.510 -0.422 0.000 1.090 10 N CA 1.397 54.187 53.050 -0.432 0.000 0.716 10 N CB -1.189 37.208 38.487 -0.150 0.000 1.020 10 N HN 0.532 nan 8.380 nan 0.000 0.548 11 F N -2.188 117.562 119.950 -0.334 0.000 3.040 11 F HA -0.281 4.247 4.527 0.003 0.000 0.298 11 F C 0.730 176.077 175.800 -0.755 0.000 0.948 11 F CA 0.736 58.168 58.000 -0.948 0.000 1.022 11 F CB -2.295 36.143 39.000 -0.938 0.000 1.023 11 F HN 0.231 nan 8.300 nan 0.000 0.742 12 Q N -0.323 119.333 119.800 -0.240 0.000 2.445 12 Q HA 0.795 5.136 4.340 0.003 0.000 0.281 12 Q C 0.738 176.800 176.000 0.103 0.000 1.101 12 Q CA -0.732 55.044 55.803 -0.046 0.000 0.833 12 Q CB 2.585 31.297 28.738 -0.043 0.000 1.416 12 Q HN 0.612 nan 8.270 nan 0.000 0.451 13 G N 0.127 108.975 108.800 0.080 0.000 2.660 13 G HA2 -0.184 3.777 3.960 0.003 0.000 0.215 13 G HA3 -0.184 3.777 3.960 0.003 0.000 0.215 13 G C -1.112 173.863 174.900 0.124 0.000 1.345 13 G CA -0.847 44.263 45.100 0.017 0.000 0.877 13 G HN 0.622 nan 8.290 nan 0.000 0.549 14 H N 0.623 119.774 119.070 0.134 0.000 2.886 14 H HA 0.497 5.054 4.556 0.003 0.000 0.329 14 H C 1.173 176.462 175.328 -0.065 0.000 1.044 14 H CA 0.474 56.536 56.048 0.023 0.000 1.456 14 H CB 0.768 30.548 29.762 0.031 0.000 1.464 14 H HN 0.856 nan 8.280 nan 0.000 0.573 15 S N 3.809 119.420 115.700 -0.148 0.000 2.608 15 S HA 0.429 4.900 4.470 0.003 0.000 0.291 15 S C -0.325 173.835 174.600 -0.734 0.000 1.146 15 S CA -0.905 57.027 58.200 -0.446 0.000 1.043 15 S CB 1.705 64.608 63.200 -0.495 0.000 1.037 15 S HN 0.665 nan 8.310 nan 0.000 0.520 16 H N 0.685 119.584 119.070 -0.286 0.000 3.078 16 H HA 0.376 4.933 4.556 0.003 0.000 0.319 16 H C -0.813 174.366 175.328 -0.248 0.000 0.995 16 H CA -0.338 55.589 56.048 -0.201 0.000 1.417 16 H CB 1.106 30.780 29.762 -0.146 0.000 1.598 16 H HN 0.812 nan 8.280 nan 0.000 0.515 17 E N 4.119 124.231 120.200 -0.147 0.000 2.313 17 E HA 0.500 4.852 4.350 0.003 0.000 0.272 17 E C -0.946 175.589 176.600 -0.107 0.000 1.038 17 E CA -0.550 55.753 56.400 -0.161 0.000 0.863 17 E CB 1.080 30.700 29.700 -0.133 0.000 1.060 17 E HN 0.467 nan 8.360 nan 0.000 0.402 18 L N 2.083 123.219 121.223 -0.145 0.000 2.424 18 L HA 0.318 4.660 4.340 0.003 0.000 0.258 18 L C 0.096 177.017 176.870 0.085 0.000 0.995 18 L CA -0.546 54.269 54.840 -0.041 0.000 0.821 18 L CB 2.262 44.268 42.059 -0.087 0.000 1.383 18 L HN 0.644 nan 8.230 nan 0.000 0.410 19 S N -1.421 114.442 115.700 0.273 0.000 2.993 19 S HA 0.548 5.019 4.470 0.003 0.000 0.257 19 S C 0.011 174.796 174.600 0.307 0.000 0.997 19 S CA 0.034 58.454 58.200 0.366 0.000 1.191 19 S CB 0.982 64.286 63.200 0.173 0.000 1.143 19 S HN 0.882 nan 8.310 nan 0.000 0.655 20 G N 1.110 110.117 108.800 0.344 0.000 2.645 20 G HA2 0.676 4.638 3.960 0.003 0.000 0.292 20 G HA3 0.676 4.638 3.960 0.003 0.000 0.292 20 G C -3.535 171.463 174.900 0.164 0.000 1.415 20 G CA -1.462 43.712 45.100 0.123 0.000 0.785 20 G HN 0.047 nan 8.290 nan 0.000 0.483 21 P HA 0.361 nan 4.420 nan 0.000 0.268 21 P C -0.583 176.790 177.300 0.122 0.000 1.208 21 P CA -0.110 63.045 63.100 0.091 0.000 0.777 21 P CB 0.999 32.717 31.700 0.030 0.000 0.875 22 C N 5.048 124.429 119.300 0.136 0.000 2.781 22 C HA 0.339 4.801 4.460 0.003 0.000 0.348 22 C C -1.733 173.306 174.990 0.082 0.000 1.051 22 C CA -1.728 57.348 59.018 0.096 0.000 1.347 22 C CB 0.755 28.553 27.740 0.096 0.000 1.846 22 C HN 0.548 nan 8.230 nan 0.000 0.473 23 P HA 0.033 nan 4.420 nan 0.000 0.233 23 P C -0.161 177.156 177.300 0.029 0.000 1.167 23 P CA 0.994 64.111 63.100 0.028 0.000 0.770 23 P CB 0.202 31.906 31.700 0.006 0.000 0.837 24 N N -0.303 118.415 118.700 0.029 0.000 2.578 24 N HA 0.116 4.857 4.740 0.003 0.000 0.282 24 N C 0.279 175.794 175.510 0.008 0.000 1.119 24 N CA -0.394 52.669 53.050 0.021 0.000 0.948 24 N CB 0.683 39.176 38.487 0.011 0.000 1.546 24 N HN -0.356 nan 8.380 nan 0.000 0.525 25 L N 2.735 123.958 121.223 -0.000 0.000 2.395 25 L HA 0.161 4.503 4.340 0.003 0.000 0.218 25 L C 1.994 178.820 176.870 -0.074 0.000 1.130 25 L CA 0.988 55.802 54.840 -0.043 0.000 0.826 25 L CB -0.313 41.715 42.059 -0.052 0.000 0.941 25 L HN 0.529 nan 8.230 nan 0.000 0.451 26 K N 0.039 120.414 120.400 -0.042 0.000 2.209 26 K HA -0.076 4.246 4.320 0.003 0.000 0.204 26 K C 0.804 177.381 176.600 -0.039 0.000 1.048 26 K CA 0.465 56.727 56.287 -0.043 0.000 0.940 26 K CB -0.131 32.359 32.500 -0.017 0.000 0.729 26 K HN 0.279 nan 8.250 nan 0.000 0.451 27 E N 0.754 120.938 120.200 -0.026 0.000 3.079 27 E HA -0.004 4.348 4.350 0.003 0.000 0.267 27 E C 0.956 177.549 176.600 -0.012 0.000 1.509 27 E CA 0.163 56.556 56.400 -0.013 0.000 1.630 27 E CB -0.694 29.004 29.700 -0.003 0.000 1.373 27 E HN 0.393 nan 8.360 nan 0.000 0.439 28 G N -0.132 108.641 108.800 -0.044 0.000 3.443 28 G HA2 0.006 3.968 3.960 0.003 0.000 0.252 28 G HA3 0.006 3.968 3.960 0.003 0.000 0.252 28 G C 0.466 175.311 174.900 -0.091 0.000 1.015 28 G CA -0.344 44.752 45.100 -0.007 0.000 0.891 28 G HN 0.152 nan 8.290 nan 0.000 0.510 29 M N 1.938 121.328 119.600 -0.351 0.000 2.268 29 M HA 0.199 4.681 4.480 0.003 0.000 0.349 29 M C 0.977 177.186 176.300 -0.152 0.000 1.485 29 M CA 0.364 55.388 55.300 -0.459 0.000 1.094 29 M CB 1.081 33.319 32.600 -0.603 0.000 1.843 29 M HN 0.363 nan 8.290 nan 0.000 0.460 30 E N 3.909 124.077 120.200 -0.054 0.000 2.075 30 E HA -0.030 4.322 4.350 0.003 0.000 0.190 30 E C -0.258 176.341 176.600 -0.002 0.000 0.969 30 E CA 0.841 57.237 56.400 -0.007 0.000 0.815 30 E CB 0.631 30.350 29.700 0.031 0.000 0.776 30 E HN 0.512 nan 8.360 nan 0.000 0.457 31 K N -0.832 119.575 120.400 0.013 0.000 2.536 31 K HA 0.509 4.830 4.320 0.003 0.000 0.269 31 K C -1.878 174.761 176.600 0.066 0.000 0.965 31 K CA -0.510 55.797 56.287 0.033 0.000 0.860 31 K CB 2.012 34.529 32.500 0.028 0.000 1.423 31 K HN -0.028 nan 8.250 nan 0.000 0.438 32 A N 2.104 124.992 122.820 0.115 0.000 2.341 32 A HA 0.515 4.837 4.320 0.003 0.000 0.326 32 A C 0.620 178.395 177.584 0.319 0.000 1.402 32 A CA 0.085 52.234 52.037 0.187 0.000 0.957 32 A CB 0.214 19.326 19.000 0.187 0.000 1.151 32 A HN 0.814 nan 8.150 nan 0.000 0.533 33 G N 1.341 110.300 108.800 0.265 0.000 2.447 33 G HA2 0.306 4.267 3.960 0.003 0.000 0.211 33 G HA3 0.306 4.267 3.960 0.003 0.000 0.211 33 G C 0.699 175.782 174.900 0.305 0.000 1.184 33 G CA 1.031 46.272 45.100 0.235 0.000 0.813 33 G HN 1.186 nan 8.290 nan 0.000 0.540 34 S N -1.573 114.305 115.700 0.296 0.000 2.618 34 S HA 0.738 5.210 4.470 0.003 0.000 0.277 34 S C -1.445 173.380 174.600 0.374 0.000 1.138 34 S CA -0.752 57.594 58.200 0.243 0.000 0.844 34 S CB 2.615 65.582 63.200 -0.388 0.000 1.127 34 S HN 0.293 nan 8.310 nan 0.000 0.474 35 V N 1.418 121.591 119.914 0.432 0.000 2.760 35 V HA 0.655 4.777 4.120 0.003 0.000 0.309 35 V C -1.417 174.999 176.094 0.537 0.000 1.077 35 V CA -0.626 61.819 62.300 0.241 0.000 0.910 35 V CB 1.644 33.221 31.823 -0.409 0.000 1.008 35 V HN 0.903 nan 8.190 nan 0.000 0.424 36 L N 5.691 127.120 121.223 0.344 0.000 2.349 36 L HA 0.734 5.075 4.340 0.003 0.000 0.278 36 L C -0.732 176.151 176.870 0.021 0.000 0.996 36 L CA -0.129 54.858 54.840 0.244 0.000 0.825 36 L CB 1.891 44.065 42.059 0.193 0.000 1.243 36 L HN 0.447 nan 8.230 nan 0.000 0.412 37 V N 6.015 125.975 119.914 0.076 0.000 2.311 37 V HA 0.293 4.415 4.120 0.003 0.000 0.275 37 V C 0.837 176.958 176.094 0.044 0.000 1.022 37 V CA -0.196 62.105 62.300 0.002 0.000 0.830 37 V CB 0.903 32.811 31.823 0.140 0.000 1.012 37 V HN 0.932 nan 8.190 nan 0.000 0.452 38 Q N 3.109 122.911 119.800 0.003 0.000 2.212 38 Q HA 0.370 4.711 4.340 0.003 0.000 0.199 38 Q C 0.667 176.713 176.000 0.077 0.000 0.950 38 Q CA 0.999 56.820 55.803 0.030 0.000 0.863 38 Q CB 0.627 29.370 28.738 0.007 0.000 0.944 38 Q HN 0.908 nan 8.270 nan 0.000 0.465 39 A N -1.203 121.698 122.820 0.134 0.000 2.540 39 A HA 0.687 5.008 4.320 0.003 0.000 0.297 39 A C -0.437 177.350 177.584 0.338 0.000 1.056 39 A CA -0.120 52.027 52.037 0.183 0.000 0.700 39 A CB 1.480 20.567 19.000 0.144 0.000 1.280 39 A HN 0.258 nan 8.150 nan 0.000 0.398 40 G N 0.919 109.881 108.800 0.270 0.000 2.696 40 G HA2 0.767 4.728 3.960 0.003 0.000 0.151 40 G HA3 0.767 4.728 3.960 0.003 0.000 0.151 40 G C -3.165 171.798 174.900 0.106 0.000 1.197 40 G CA -0.176 45.099 45.100 0.292 0.000 1.053 40 G HN 0.677 nan 8.290 nan 0.000 0.546 41 P HA 0.352 nan 4.420 nan 0.000 0.274 41 P C -1.464 175.916 177.300 0.132 0.000 1.246 41 P CA -0.062 63.148 63.100 0.184 0.000 0.795 41 P CB 1.257 33.026 31.700 0.116 0.000 1.006 42 W N -0.066 121.285 121.300 0.085 0.000 2.781 42 W HA 0.519 5.181 4.660 0.003 0.000 0.345 42 W C -0.763 175.827 176.519 0.118 0.000 1.085 42 W CA -0.458 56.935 57.345 0.080 0.000 1.198 42 W CB 1.828 31.310 29.460 0.036 0.000 1.423 42 W HN 0.048 nan 8.180 nan 0.000 0.532 43 V N 2.959 123.039 119.914 0.276 0.000 2.487 43 V HA 0.896 5.018 4.120 0.003 0.000 0.298 43 V C -0.162 175.993 176.094 0.101 0.000 1.028 43 V CA -0.456 61.906 62.300 0.103 0.000 0.860 43 V CB 0.959 32.746 31.823 -0.060 0.000 0.991 43 V HN 0.607 nan 8.190 nan 0.000 0.427 44 G N 4.950 113.800 108.800 0.083 0.000 2.441 44 G HA2 0.679 4.641 3.960 0.003 0.000 0.334 44 G HA3 0.679 4.641 3.960 0.003 0.000 0.334 44 G C -1.887 172.887 174.900 -0.211 0.000 1.161 44 G CA -0.479 44.725 45.100 0.174 0.000 0.935 44 G HN 0.657 nan 8.290 nan 0.000 0.488 45 Y N -0.891 119.521 120.300 0.187 0.000 2.512 45 Y HA 0.327 4.879 4.550 0.003 0.000 0.348 45 Y C 1.272 177.261 175.900 0.149 0.000 0.990 45 Y CA -0.896 57.231 58.100 0.044 0.000 1.033 45 Y CB 2.580 41.060 38.460 0.033 0.000 1.259 45 Y HN 0.689 nan 8.280 nan 0.000 0.461 46 E N 1.197 121.523 120.200 0.210 0.000 2.153 46 E HA -0.139 4.213 4.350 0.003 0.000 0.194 46 E C -0.456 176.283 176.600 0.232 0.000 0.988 46 E CA 1.235 57.813 56.400 0.297 0.000 0.811 46 E CB 0.377 30.189 29.700 0.187 0.000 0.746 46 E HN 0.760 nan 8.360 nan 0.000 0.466 47 Q N -0.644 119.266 119.800 0.185 0.000 2.416 47 Q HA 0.593 4.935 4.340 0.003 0.000 0.279 47 Q C -0.890 175.167 176.000 0.094 0.000 1.101 47 Q CA -0.730 55.145 55.803 0.120 0.000 0.830 47 Q CB 1.938 30.723 28.738 0.078 0.000 1.402 47 Q HN 0.170 nan 8.270 nan 0.000 0.445 48 A N 0.907 123.761 122.820 0.057 0.000 2.448 48 A HA 0.127 4.449 4.320 0.003 0.000 0.239 48 A C 0.004 177.580 177.584 -0.014 0.000 1.080 48 A CA 0.526 52.581 52.037 0.030 0.000 0.779 48 A CB -0.355 18.658 19.000 0.022 0.000 1.026 48 A HN 1.015 nan 8.150 nan 0.000 0.499 49 N N -1.922 116.759 118.700 -0.032 0.000 2.741 49 N HA -0.189 4.552 4.740 0.003 0.000 0.250 49 N C -0.122 175.281 175.510 -0.178 0.000 1.115 49 N CA 0.703 53.708 53.050 -0.076 0.000 0.724 49 N CB -2.034 36.419 38.487 -0.057 0.000 1.090 49 N HN 1.086 nan 8.380 nan 0.000 0.558 50 C N -0.732 118.407 119.300 -0.268 0.000 4.209 50 C HA -0.210 4.252 4.460 0.003 0.000 0.305 50 C C 0.495 175.000 174.990 -0.809 0.000 1.339 50 C CA 1.338 59.876 59.018 -0.799 0.000 2.062 50 C CB -2.175 25.069 27.740 -0.828 0.000 1.307 50 C HN 0.568 nan 8.230 nan 0.000 0.706 51 K N 0.204 120.406 120.400 -0.330 0.000 2.482 51 K HA 0.798 5.120 4.320 0.003 0.000 0.257 51 K C 0.370 177.014 176.600 0.074 0.000 0.969 51 K CA 0.052 56.276 56.287 -0.105 0.000 0.842 51 K CB 2.006 34.465 32.500 -0.069 0.000 1.359 51 K HN 1.550 nan 8.250 nan 0.000 0.441 52 G N 0.889 109.746 108.800 0.095 0.000 2.482 52 G HA2 -0.217 3.745 3.960 0.003 0.000 0.214 52 G HA3 -0.217 3.745 3.960 0.003 0.000 0.214 52 G C -1.211 173.732 174.900 0.072 0.000 1.271 52 G CA -0.296 44.858 45.100 0.090 0.000 0.944 52 G HN 0.847 nan 8.290 nan 0.000 0.568 53 E N 0.721 120.901 120.200 -0.034 0.000 2.376 53 E HA 0.378 4.729 4.350 0.003 0.000 0.266 53 E C 0.449 176.677 176.600 -0.619 0.000 1.009 53 E CA 0.200 56.453 56.400 -0.245 0.000 0.902 53 E CB 0.221 29.786 29.700 -0.225 0.000 0.972 53 E HN 0.423 nan 8.360 nan 0.000 0.439 54 Q N 2.761 122.205 119.800 -0.593 0.000 2.230 54 Q HA 0.424 4.766 4.340 0.003 0.000 0.253 54 Q C -1.224 174.294 176.000 -0.804 0.000 0.919 54 Q CA -0.484 54.890 55.803 -0.714 0.000 0.908 54 Q CB 1.261 29.768 28.738 -0.385 0.000 1.245 54 Q HN 0.371 nan 8.270 nan 0.000 0.437 55 F N 0.274 120.064 119.950 -0.266 0.000 2.579 55 F HA 0.335 4.863 4.527 0.003 0.000 0.325 55 F C -0.518 175.002 175.800 -0.467 0.000 1.162 55 F CA -1.063 56.740 58.000 -0.329 0.000 0.946 55 F CB 1.007 39.795 39.000 -0.354 0.000 1.211 55 F HN 0.154 nan 8.300 nan 0.000 0.447 56 V N 4.009 123.788 119.914 -0.225 0.000 2.461 56 V HA 0.291 4.412 4.120 0.003 0.000 0.275 56 V C -0.495 175.429 176.094 -0.284 0.000 1.047 56 V CA -0.377 61.822 62.300 -0.169 0.000 0.955 56 V CB 0.695 32.474 31.823 -0.072 0.000 0.988 56 V HN 0.482 nan 8.190 nan 0.000 0.471 57 F N 3.278 123.233 119.950 0.008 0.000 2.426 57 F HA 0.527 5.056 4.527 0.003 0.000 0.348 57 F C 0.565 176.446 175.800 0.136 0.000 1.124 57 F CA -0.468 57.495 58.000 -0.062 0.000 1.008 57 F CB 1.378 40.223 39.000 -0.259 0.000 1.139 57 F HN 0.472 nan 8.300 nan 0.000 0.452 58 E N 1.173 121.637 120.200 0.440 0.000 2.243 58 E HA 0.270 4.621 4.350 0.003 0.000 0.260 58 E C -0.785 176.036 176.600 0.369 0.000 0.985 58 E CA -1.410 55.191 56.400 0.335 0.000 0.858 58 E CB 1.429 31.263 29.700 0.224 0.000 1.210 58 E HN 0.364 nan 8.360 nan 0.000 0.411 59 K N 0.814 121.357 120.400 0.238 0.000 2.405 59 K HA 0.148 4.469 4.320 0.003 0.000 0.276 59 K C -0.280 176.418 176.600 0.164 0.000 1.099 59 K CA 0.657 57.056 56.287 0.186 0.000 1.120 59 K CB -0.382 32.188 32.500 0.118 0.000 0.877 59 K HN 0.648 nan 8.250 nan 0.000 0.472 60 G N 3.222 112.131 108.800 0.182 0.000 2.323 60 G HA2 0.061 4.023 3.960 0.003 0.000 0.291 60 G HA3 0.061 4.023 3.960 0.003 0.000 0.291 60 G C -1.701 173.268 174.900 0.115 0.000 1.278 60 G CA -0.905 44.242 45.100 0.078 0.000 0.860 60 G HN 0.515 nan 8.290 nan 0.000 0.504 61 E N -0.454 119.744 120.200 -0.003 0.000 2.171 61 E HA 0.543 4.895 4.350 0.003 0.000 0.271 61 E C -1.688 174.987 176.600 0.123 0.000 0.916 61 E CA -0.533 55.983 56.400 0.194 0.000 0.774 61 E CB 2.163 31.960 29.700 0.161 0.000 1.128 61 E HN 0.381 nan 8.360 nan 0.000 0.403 62 Y N 2.598 123.213 120.300 0.525 0.000 2.805 62 Y HA 0.231 4.783 4.550 0.003 0.000 0.339 62 Y C -2.004 174.051 175.900 0.257 0.000 1.012 62 Y CA -2.297 56.064 58.100 0.435 0.000 1.262 62 Y CB 1.098 39.923 38.460 0.609 0.000 1.100 62 Y HN 0.514 nan 8.280 nan 0.000 0.559 63 P HA -0.088 nan 4.420 nan 0.000 0.217 63 P C 0.017 177.207 177.300 -0.183 0.000 1.150 63 P CA 1.482 64.409 63.100 -0.290 0.000 0.832 63 P CB 0.484 32.099 31.700 -0.142 0.000 0.787 64 R N -2.241 118.204 120.500 -0.093 0.000 2.888 64 R HA 0.209 4.550 4.340 0.003 0.000 0.264 64 R C 1.162 177.179 176.300 -0.472 0.000 1.045 64 R CA -0.842 55.153 56.100 -0.174 0.000 0.962 64 R CB 0.632 30.791 30.300 -0.234 0.000 1.210 64 R HN 0.048 nan 8.270 nan 0.000 0.479 65 W N 1.203 122.063 121.300 -0.732 0.000 2.325 65 W HA -0.198 4.464 4.660 0.003 0.000 0.299 65 W C 0.477 176.269 176.519 -1.212 0.000 1.215 65 W CA 2.160 58.711 57.345 -1.322 0.000 1.244 65 W CB -0.720 28.339 29.460 -0.669 0.000 1.140 65 W HN 0.727 nan 8.180 nan 0.000 0.523 66 D N 1.233 120.875 120.400 -1.263 0.000 2.392 66 D HA -0.152 4.489 4.640 0.003 0.000 0.228 66 D C 1.917 177.894 176.300 -0.538 0.000 1.003 66 D CA 1.414 54.796 54.000 -1.029 0.000 0.917 66 D CB -0.450 39.687 40.800 -1.105 0.000 0.890 66 D HN 0.178 nan 8.370 nan 0.000 0.532 67 S N -0.757 114.711 115.700 -0.387 0.000 2.527 67 S HA -0.020 4.452 4.470 0.003 0.000 0.222 67 S C 1.205 175.965 174.600 0.267 0.000 0.985 67 S CA 0.094 58.301 58.200 0.012 0.000 0.921 67 S CB -0.821 62.506 63.200 0.212 0.000 0.772 67 S HN 0.785 nan 8.310 nan 0.000 0.529 68 W N 1.333 122.636 121.300 0.004 0.000 2.592 68 W HA 0.444 5.105 4.660 0.002 0.000 0.306 68 W C 0.175 176.549 176.519 -0.242 0.000 0.991 68 W CA 0.172 57.422 57.345 -0.159 0.000 1.430 68 W CB -0.295 28.960 29.460 -0.343 0.000 1.017 68 W HN 0.166 nan 8.180 nan 0.000 0.557 74 S N 0.423 116.223 115.700 0.167 0.000 2.584 74 S HA 0.463 4.935 4.470 0.003 0.000 0.270 74 S C -0.280 174.521 174.600 0.336 0.000 1.346 74 S CA -0.108 58.219 58.200 0.211 0.000 1.018 74 S CB 1.002 64.287 63.200 0.142 0.000 0.899 74 S HN 0.361 nan 8.310 nan 0.000 0.542 75 L N 2.110 123.498 121.223 0.276 0.000 2.541 75 L HA 0.458 4.800 4.340 0.003 0.000 0.266 75 L C 0.078 177.053 176.870 0.174 0.000 0.966 75 L CA 0.289 55.299 54.840 0.284 0.000 0.871 75 L CB 1.561 43.711 42.059 0.153 0.000 1.232 75 L HN 0.578 nan 8.230 nan 0.000 0.408 76 S N 0.818 116.633 115.700 0.192 0.000 2.505 76 S HA 0.299 4.771 4.470 0.003 0.000 0.216 76 S C 0.212 174.883 174.600 0.118 0.000 1.018 76 S CA 0.352 58.627 58.200 0.125 0.000 0.911 76 S CB 0.221 63.487 63.200 0.110 0.000 0.818 76 S HN 0.761 nan 8.310 nan 0.000 0.497 77 S N 0.393 116.203 115.700 0.183 0.000 2.579 77 S HA 0.827 5.298 4.470 0.003 0.000 0.272 77 S C -1.226 173.547 174.600 0.288 0.000 1.141 77 S CA -0.865 57.450 58.200 0.193 0.000 0.843 77 S CB 1.713 65.006 63.200 0.155 0.000 1.122 77 S HN 0.154 nan 8.310 nan 0.000 0.468 78 L N 0.732 122.122 121.223 0.277 0.000 2.415 78 L HA 0.799 5.141 4.340 0.003 0.000 0.256 78 L C -0.692 176.401 176.870 0.371 0.000 1.010 78 L CA -0.740 54.318 54.840 0.363 0.000 0.826 78 L CB 2.566 44.816 42.059 0.318 0.000 1.405 78 L HN 0.978 nan 8.230 nan 0.000 0.410 79 R N 1.785 122.496 120.500 0.352 0.000 2.561 79 R HA 0.531 4.873 4.340 0.003 0.000 0.266 79 R C -2.984 173.137 176.300 -0.299 0.000 1.091 79 R CA -1.121 55.018 56.100 0.065 0.000 0.927 79 R CB 2.563 32.948 30.300 0.142 0.000 1.240 79 R HN 0.151 nan 8.270 nan 0.000 0.449 80 P HA 0.098 nan 4.420 nan 0.000 0.288 80 P C -0.382 176.579 177.300 -0.565 0.000 1.291 80 P CA -0.457 61.936 63.100 -1.179 0.000 0.766 80 P CB 0.234 31.347 31.700 -0.978 0.000 1.242 81 I N -2.338 117.940 120.570 -0.487 0.000 3.398 81 I HA -0.172 4.000 4.170 0.003 0.000 0.341 81 I C 0.670 176.698 176.117 -0.149 0.000 1.242 81 I CA 0.180 61.339 61.300 -0.236 0.000 1.442 81 I CB -0.708 37.194 38.000 -0.163 0.000 1.342 81 I HN 0.184 nan 8.210 nan 0.000 0.488 88 H N 2.485 121.624 119.070 0.116 0.000 2.652 88 H HA 0.322 4.880 4.556 0.003 0.000 0.298 88 H C -0.271 175.283 175.328 0.376 0.000 1.076 88 H CA -0.189 55.984 56.048 0.208 0.000 1.360 88 H CB 1.245 31.079 29.762 0.119 0.000 1.421 88 H HN 0.292 nan 8.280 nan 0.000 0.464 89 K N 3.687 124.307 120.400 0.366 0.000 2.259 89 K HA 0.585 4.906 4.320 0.003 0.000 0.249 89 K C -1.169 175.447 176.600 0.026 0.000 0.942 89 K CA -0.830 55.579 56.287 0.202 0.000 0.816 89 K CB 2.121 34.663 32.500 0.069 0.000 1.155 89 K HN 0.580 nan 8.250 nan 0.000 0.428 90 I N 4.466 124.863 120.570 -0.288 0.000 2.722 90 I HA 0.435 4.607 4.170 0.003 0.000 0.295 90 I C -1.674 174.208 176.117 -0.393 0.000 1.161 90 I CA -0.965 60.026 61.300 -0.515 0.000 1.032 90 I CB 1.670 38.928 38.000 -1.236 0.000 1.244 90 I HN 0.624 nan 8.210 nan 0.000 0.421 91 I N 7.346 127.730 120.570 -0.310 0.000 2.466 91 I HA 0.389 4.561 4.170 0.003 0.000 0.289 91 I C -1.288 174.614 176.117 -0.357 0.000 1.026 91 I CA -0.689 60.398 61.300 -0.356 0.000 1.078 91 I CB 1.895 39.683 38.000 -0.354 0.000 1.249 91 I HN 0.320 nan 8.210 nan 0.000 0.429 92 L N 6.572 127.545 121.223 -0.416 0.000 2.317 92 L HA 0.507 4.849 4.340 0.003 0.000 0.281 92 L C -0.934 175.744 176.870 -0.320 0.000 1.024 92 L CA -0.295 54.395 54.840 -0.250 0.000 0.810 92 L CB 0.963 42.903 42.059 -0.200 0.000 1.240 92 L HN 0.340 nan 8.230 nan 0.000 0.427 93 Y N 0.143 120.487 120.300 0.074 0.000 2.509 93 Y HA 0.270 4.822 4.550 0.003 0.000 0.341 93 Y C 1.145 177.096 175.900 0.084 0.000 1.038 93 Y CA -0.616 57.539 58.100 0.091 0.000 1.089 93 Y CB 1.757 40.318 38.460 0.168 0.000 1.241 93 Y HN 0.685 nan 8.280 nan 0.000 0.468 94 E N 1.171 121.509 120.200 0.231 0.000 2.028 94 E HA -0.105 4.246 4.350 0.003 0.000 0.190 94 E C -0.274 176.404 176.600 0.131 0.000 0.984 94 E CA 0.839 57.329 56.400 0.151 0.000 0.800 94 E CB 0.157 29.923 29.700 0.110 0.000 0.758 94 E HN 0.629 nan 8.360 nan 0.000 0.448 95 N N 0.698 119.468 118.700 0.116 0.000 2.459 95 N HA 0.295 5.037 4.740 0.003 0.000 0.288 95 N C -2.584 172.931 175.510 0.010 0.000 1.186 95 N CA -1.502 51.580 53.050 0.052 0.000 0.917 95 N CB 1.206 39.709 38.487 0.026 0.000 1.219 95 N HN -0.046 nan 8.380 nan 0.000 0.525 96 P HA 0.114 nan 4.420 nan 0.000 0.271 96 P C -0.430 176.714 177.300 -0.260 0.000 1.233 96 P CA 0.246 63.263 63.100 -0.139 0.000 0.789 96 P CB 0.239 31.866 31.700 -0.122 0.000 0.951 97 N N -0.350 118.057 118.700 -0.488 0.000 2.735 97 N HA -0.215 4.527 4.740 0.003 0.000 0.248 97 N C -0.741 174.354 175.510 -0.692 0.000 1.083 97 N CA 0.598 53.230 53.050 -0.698 0.000 0.703 97 N CB -2.018 36.262 38.487 -0.345 0.000 1.005 97 N HN 0.363 nan 8.380 nan 0.000 0.550 98 F N -3.533 116.220 119.950 -0.328 0.000 3.074 98 F HA -0.284 4.245 4.527 0.003 0.000 0.289 98 F C 0.991 176.378 175.800 -0.689 0.000 0.863 98 F CA 0.918 58.383 58.000 -0.892 0.000 1.121 98 F CB -2.899 35.554 39.000 -0.912 0.000 1.169 98 F HN 0.264 nan 8.300 nan 0.000 0.570 99 T N -1.877 112.575 114.554 -0.171 0.000 2.942 99 T HA 0.884 5.236 4.350 0.003 0.000 0.289 99 T C 0.561 175.328 174.700 0.111 0.000 1.044 99 T CA -0.191 61.902 62.100 -0.012 0.000 1.023 99 T CB 2.349 71.201 68.868 -0.026 0.000 1.123 99 T HN 1.832 nan 8.240 nan 0.000 0.512 100 G N 0.698 109.569 108.800 0.119 0.000 2.660 100 G HA2 -0.066 3.896 3.960 0.003 0.000 0.247 100 G HA3 -0.066 3.896 3.960 0.003 0.000 0.247 100 G C -0.525 174.468 174.900 0.155 0.000 1.328 100 G CA -0.376 44.796 45.100 0.121 0.000 0.884 100 G HN 0.980 nan 8.290 nan 0.000 0.531 101 K N 0.507 120.967 120.400 0.100 0.000 2.414 101 K HA 0.419 4.741 4.320 0.003 0.000 0.272 101 K C 0.651 177.277 176.600 0.044 0.000 0.993 101 K CA 0.793 57.115 56.287 0.059 0.000 0.964 101 K CB 0.140 32.656 32.500 0.026 0.000 0.925 101 K HN 0.851 nan 8.250 nan 0.000 0.487 102 K N 2.996 123.371 120.400 -0.041 0.000 2.480 102 K HA 0.449 4.771 4.320 0.003 0.000 0.258 102 K C -1.269 175.203 176.600 -0.213 0.000 0.990 102 K CA -1.094 55.075 56.287 -0.198 0.000 0.857 102 K CB 1.629 33.904 32.500 -0.375 0.000 1.384 102 K HN 0.526 nan 8.250 nan 0.000 0.446 103 M N 1.996 121.417 119.600 -0.300 0.000 2.151 103 M HA 0.261 4.743 4.480 0.003 0.000 0.290 103 M C -1.637 174.497 176.300 -0.276 0.000 0.965 103 M CA -0.317 54.827 55.300 -0.260 0.000 0.930 103 M CB 2.105 34.512 32.600 -0.321 0.000 1.560 103 M HN 0.768 nan 8.290 nan 0.000 0.438 104 E N 5.574 125.661 120.200 -0.189 0.000 2.146 104 E HA 0.513 4.865 4.350 0.003 0.000 0.282 104 E C -0.887 175.650 176.600 -0.106 0.000 0.989 104 E CA -0.253 56.050 56.400 -0.163 0.000 0.799 104 E CB 1.847 31.482 29.700 -0.108 0.000 1.088 104 E HN 0.629 nan 8.360 nan 0.000 0.397 105 I N 1.366 121.851 120.570 -0.140 0.000 3.237 105 I HA 0.117 4.289 4.170 0.003 0.000 0.308 105 I C 1.203 177.358 176.117 0.064 0.000 1.093 105 I CA -0.932 60.340 61.300 -0.048 0.000 1.001 105 I CB 1.063 38.991 38.000 -0.120 0.000 1.245 105 I HN 0.407 nan 8.210 nan 0.000 0.485 106 D N 1.041 121.641 120.400 0.333 0.000 3.691 106 D HA -0.256 4.385 4.640 0.003 0.000 0.228 106 D C 0.488 176.906 176.300 0.198 0.000 1.236 106 D CA 1.886 56.027 54.000 0.235 0.000 0.888 106 D CB -0.553 40.333 40.800 0.143 0.000 0.969 106 D HN 0.537 nan 8.370 nan 0.000 0.560 107 D N 0.974 121.495 120.400 0.202 0.000 2.351 107 D HA -0.025 4.617 4.640 0.003 0.000 0.232 107 D C -0.601 175.837 176.300 0.231 0.000 1.275 107 D CA 0.755 54.860 54.000 0.176 0.000 0.882 107 D CB 0.255 41.151 40.800 0.161 0.000 1.221 107 D HN 0.080 nan 8.370 nan 0.000 0.485 108 D N -0.652 119.857 120.400 0.181 0.000 2.375 108 D HA 0.416 5.058 4.640 0.003 0.000 0.247 108 D C -0.899 175.526 176.300 0.208 0.000 1.061 108 D CA -0.533 53.612 54.000 0.242 0.000 0.834 108 D CB 1.740 42.662 40.800 0.204 0.000 1.247 108 D HN -0.099 nan 8.370 nan 0.000 0.489 109 V N 4.392 124.462 119.914 0.260 0.000 2.326 109 V HA 0.257 4.379 4.120 0.003 0.000 0.281 109 V C -1.801 174.376 176.094 0.139 0.000 1.015 109 V CA -1.233 61.145 62.300 0.131 0.000 0.823 109 V CB 1.588 33.473 31.823 0.104 0.000 1.009 109 V HN 0.509 nan 8.190 nan 0.000 0.436 110 P HA 0.037 nan 4.420 nan 0.000 0.227 110 P C 0.396 177.557 177.300 -0.233 0.000 1.161 110 P CA 0.702 63.583 63.100 -0.365 0.000 0.788 110 P CB 0.490 31.985 31.700 -0.342 0.000 0.822 111 S N -1.297 114.384 115.700 -0.032 0.000 2.720 111 S HA 0.346 4.817 4.470 0.003 0.000 0.278 111 S C 0.201 174.972 174.600 0.286 0.000 1.172 111 S CA -0.571 57.656 58.200 0.046 0.000 1.019 111 S CB -0.078 63.138 63.200 0.027 0.000 1.049 111 S HN -0.278 nan 8.310 nan 0.000 0.483 112 F N 3.249 123.248 119.950 0.081 0.000 2.171 112 F HA 0.013 4.542 4.527 0.003 0.000 0.300 112 F C 2.340 178.288 175.800 0.247 0.000 1.090 112 F CA 1.469 59.563 58.000 0.156 0.000 1.293 112 F CB -1.030 38.075 39.000 0.175 0.000 1.013 112 F HN 0.789 nan 8.300 nan 0.000 0.486 113 H N -0.792 118.433 119.070 0.259 0.000 2.387 113 H HA 0.048 4.605 4.556 0.002 0.000 0.299 113 H C 1.411 176.817 175.328 0.131 0.000 1.090 113 H CA 0.332 56.474 56.048 0.157 0.000 1.332 113 H CB -0.005 29.823 29.762 0.110 0.000 1.386 113 H HN 0.171 nan 8.280 nan 0.000 0.516 117 G N 1.657 110.504 108.800 0.078 0.000 2.851 117 G HA2 -0.068 3.894 3.960 0.003 0.000 0.272 117 G HA3 -0.068 3.894 3.960 0.003 0.000 0.272 117 G C 0.002 174.896 174.900 -0.011 0.000 1.100 117 G CA 0.323 45.426 45.100 0.004 0.000 1.197 117 G HN 0.328 nan 8.290 nan 0.000 0.561 118 Q N -1.226 118.524 119.800 -0.083 0.000 1.345 118 Q HA 0.063 4.405 4.340 0.003 0.000 0.131 118 Q C 0.435 176.433 176.000 -0.003 0.000 0.763 118 Q CA 0.168 55.826 55.803 -0.242 0.000 0.628 118 Q CB 0.122 28.647 28.738 -0.355 0.000 1.136 118 Q HN 0.701 nan 8.270 nan 0.000 0.323 119 E N 0.542 120.788 120.200 0.076 0.000 2.254 119 E HA 0.422 4.773 4.350 0.003 0.000 0.258 119 E C -0.133 176.570 176.600 0.171 0.000 1.033 119 E CA -0.754 55.709 56.400 0.105 0.000 0.893 119 E CB 0.953 30.695 29.700 0.071 0.000 1.204 119 E HN 0.189 nan 8.360 nan 0.000 0.425 120 K N -0.850 119.638 120.400 0.148 0.000 2.132 120 K HA 0.433 4.755 4.320 0.003 0.000 0.240 120 K C -0.408 176.301 176.600 0.181 0.000 1.036 120 K CA -0.688 55.698 56.287 0.165 0.000 0.888 120 K CB 0.375 32.951 32.500 0.128 0.000 1.071 120 K HN 0.150 nan 8.250 nan 0.000 0.502 121 V N 1.396 121.431 119.914 0.203 0.000 2.447 121 V HA 0.134 4.256 4.120 0.003 0.000 0.292 121 V C -0.404 175.839 176.094 0.248 0.000 1.021 121 V CA -0.614 61.822 62.300 0.226 0.000 0.850 121 V CB 1.494 33.473 31.823 0.260 0.000 1.005 121 V HN 0.968 nan 8.190 nan 0.000 0.426 122 S N 1.889 117.717 115.700 0.214 0.000 2.520 122 S HA 0.176 4.648 4.470 0.003 0.000 0.219 122 S C 0.580 175.296 174.600 0.193 0.000 1.028 122 S CA 0.254 58.546 58.200 0.154 0.000 0.921 122 S CB 0.542 63.780 63.200 0.064 0.000 0.844 122 S HN 0.882 nan 8.310 nan 0.000 0.495 123 S N 0.667 116.544 115.700 0.296 0.000 2.546 123 S HA 0.770 5.242 4.470 0.003 0.000 0.272 123 S C -1.049 173.879 174.600 0.547 0.000 1.140 123 S CA -0.709 57.702 58.200 0.352 0.000 0.920 123 S CB 1.911 65.114 63.200 0.005 0.000 1.083 123 S HN -0.043 nan 8.310 nan 0.000 0.476 124 V N 2.223 122.493 119.914 0.594 0.000 2.735 124 V HA 0.681 4.803 4.120 0.003 0.000 0.310 124 V C -0.277 176.108 176.094 0.486 0.000 1.061 124 V CA -0.781 61.750 62.300 0.384 0.000 0.913 124 V CB 2.040 33.821 31.823 -0.071 0.000 1.005 124 V HN 0.987 nan 8.190 nan 0.000 0.428 125 R N 2.610 123.248 120.500 0.231 0.000 2.422 125 R HA 0.628 4.969 4.340 0.003 0.000 0.307 125 R C -1.852 174.453 176.300 0.008 0.000 1.004 125 R CA -0.321 55.819 56.100 0.067 0.000 0.882 125 R CB 1.748 31.980 30.300 -0.114 0.000 1.164 125 R HN 0.576 nan 8.270 nan 0.000 0.489 126 V N 5.770 125.733 119.914 0.081 0.000 2.348 126 V HA 0.136 4.258 4.120 0.003 0.000 0.270 126 V C 0.972 177.116 176.094 0.082 0.000 1.037 126 V CA -0.261 62.072 62.300 0.054 0.000 0.872 126 V CB 1.379 33.297 31.823 0.159 0.000 1.002 126 V HN 0.847 nan 8.190 nan 0.000 0.464 127 Q N 2.188 122.025 119.800 0.062 0.000 2.212 127 Q HA 0.113 4.455 4.340 0.003 0.000 0.199 127 Q C 0.834 176.909 176.000 0.126 0.000 0.950 127 Q CA 0.767 56.611 55.803 0.069 0.000 0.863 127 Q CB 0.638 29.399 28.738 0.039 0.000 0.944 127 Q HN 0.709 nan 8.270 nan 0.000 0.465 128 S N -1.604 114.225 115.700 0.215 0.000 2.543 128 S HA 0.561 5.033 4.470 0.003 0.000 0.274 128 S C -0.850 173.998 174.600 0.414 0.000 1.149 128 S CA 0.011 58.378 58.200 0.278 0.000 0.866 128 S CB 1.483 64.840 63.200 0.261 0.000 1.111 128 S HN 0.535 nan 8.310 nan 0.000 0.457 129 G N 2.073 111.038 108.800 0.275 0.000 2.781 129 G HA2 -0.027 3.935 3.960 0.003 0.000 0.683 129 G HA3 -0.027 3.935 3.960 0.003 0.000 0.683 129 G C -0.577 174.401 174.900 0.130 0.000 1.390 129 G CA -0.276 44.870 45.100 0.077 0.000 0.850 129 G HN 1.204 nan 8.290 nan 0.000 0.557 130 T N 0.670 115.170 114.554 -0.091 0.000 2.797 130 T HA 0.671 5.023 4.350 0.003 0.000 0.279 130 T C -0.659 173.955 174.700 -0.142 0.000 0.991 130 T CA -0.034 62.075 62.100 0.016 0.000 0.979 130 T CB 1.201 70.053 68.868 -0.026 0.000 0.943 130 T HN 0.614 nan 8.240 nan 0.000 0.444 131 W N 0.972 122.251 121.300 -0.034 0.000 2.902 131 W HA 0.712 5.373 4.660 0.002 0.000 0.346 131 W C -1.176 175.285 176.519 -0.098 0.000 1.139 131 W CA -0.926 56.390 57.345 -0.050 0.000 1.139 131 W CB 1.216 30.655 29.460 -0.036 0.000 1.439 131 W HN 0.331 nan 8.180 nan 0.000 0.558 132 V N 1.815 121.797 119.914 0.112 0.000 2.525 132 V HA 0.803 4.925 4.120 0.003 0.000 0.299 132 V C 0.117 176.081 176.094 -0.217 0.000 1.034 132 V CA -0.858 61.350 62.300 -0.153 0.000 0.863 132 V CB 1.102 32.747 31.823 -0.298 0.000 0.999 132 V HN 0.697 nan 8.190 nan 0.000 0.423 133 G N 2.928 111.567 108.800 -0.268 0.000 2.389 133 G HA2 0.690 4.652 3.960 0.003 0.000 0.328 133 G HA3 0.690 4.652 3.960 0.003 0.000 0.328 133 G C -1.642 173.068 174.900 -0.316 0.000 1.133 133 G CA -0.354 44.668 45.100 -0.131 0.000 0.891 133 G HN 0.478 nan 8.290 nan 0.000 0.485 134 Y N -0.521 119.792 120.300 0.021 0.000 2.536 134 Y HA 0.357 4.908 4.550 0.003 0.000 0.347 134 Y C 1.441 177.291 175.900 -0.082 0.000 1.000 134 Y CA -0.849 57.216 58.100 -0.060 0.000 1.051 134 Y CB 2.335 40.796 38.460 0.002 0.000 1.259 134 Y HN 0.619 nan 8.280 nan 0.000 0.468 135 Q N 0.825 120.620 119.800 -0.009 0.000 2.030 135 Q HA -0.143 4.199 4.340 0.003 0.000 0.204 135 Q C -0.553 175.296 176.000 -0.251 0.000 0.986 135 Q CA 1.750 57.444 55.803 -0.182 0.000 0.843 135 Q CB 0.046 28.474 28.738 -0.518 0.000 0.904 135 Q HN 0.664 nan 8.270 nan 0.000 0.420 136 Y N -0.570 119.741 120.300 0.019 0.000 2.568 136 Y HA 0.409 4.960 4.550 0.002 0.000 0.327 136 Y C -1.986 173.831 175.900 -0.140 0.000 1.163 136 Y CA -3.317 54.745 58.100 -0.063 0.000 1.219 136 Y CB 0.041 38.471 38.460 -0.051 0.000 1.308 136 Y HN 0.106 nan 8.280 nan 0.000 0.503 137 P HA 0.151 nan 4.420 nan 0.000 0.274 137 P C 0.253 177.416 177.300 -0.228 0.000 1.260 137 P CA 0.682 63.678 63.100 -0.173 0.000 0.793 137 P CB 0.399 31.998 31.700 -0.169 0.000 1.048 138 G N -0.371 108.186 108.800 -0.404 0.000 2.258 138 G HA2 -0.309 3.653 3.960 0.003 0.000 0.274 138 G HA3 -0.309 3.653 3.960 0.003 0.000 0.274 138 G C -0.289 174.323 174.900 -0.480 0.000 1.021 138 G CA 0.357 45.159 45.100 -0.497 0.000 0.798 138 G HN 0.469 nan 8.290 nan 0.000 0.507 139 Y N -3.119 116.972 120.300 -0.349 0.000 3.689 139 Y HA -0.215 4.337 4.550 0.002 0.000 0.221 139 Y C 1.195 176.726 175.900 -0.615 0.000 1.247 139 Y CA 0.727 58.312 58.100 -0.859 0.000 1.671 139 Y CB -1.971 35.917 38.460 -0.953 0.000 1.521 139 Y HN 0.614 nan 8.280 nan 0.000 0.632 140 R N 0.011 120.455 120.500 -0.092 0.000 2.782 140 R HA 0.809 5.151 4.340 0.003 0.000 0.258 140 R C 1.153 177.575 176.300 0.204 0.000 1.055 140 R CA -0.200 55.948 56.100 0.080 0.000 1.065 140 R CB 1.207 31.579 30.300 0.121 0.000 1.172 140 R HN 0.554 nan 8.270 nan 0.000 0.510 141 G N 0.199 109.139 108.800 0.234 0.000 2.584 141 G HA2 -0.253 3.709 3.960 0.003 0.000 0.229 141 G HA3 -0.253 3.709 3.960 0.003 0.000 0.229 141 G C -0.614 174.285 174.900 -0.002 0.000 1.320 141 G CA -0.610 44.556 45.100 0.110 0.000 0.891 141 G HN 0.412 nan 8.290 nan 0.000 0.573 142 L N 1.053 122.168 121.223 -0.180 0.000 2.490 142 L HA 0.267 4.608 4.340 0.003 0.000 0.274 142 L C 1.171 177.643 176.870 -0.662 0.000 1.201 142 L CA 0.199 54.819 54.840 -0.367 0.000 0.869 142 L CB 0.406 42.214 42.059 -0.417 0.000 1.123 142 L HN 0.576 nan 8.230 nan 0.000 0.484 143 Q N 2.823 122.255 119.800 -0.613 0.000 2.222 143 Q HA 0.483 4.825 4.340 0.003 0.000 0.252 143 Q C -1.677 173.857 176.000 -0.777 0.000 0.926 143 Q CA -0.587 54.815 55.803 -0.669 0.000 0.899 143 Q CB 1.815 30.335 28.738 -0.364 0.000 1.250 143 Q HN 0.348 nan 8.270 nan 0.000 0.441 144 Y N 0.870 121.004 120.300 -0.276 0.000 2.331 144 Y HA 0.286 4.837 4.550 0.003 0.000 0.326 144 Y C -0.712 175.071 175.900 -0.195 0.000 1.020 144 Y CA -0.996 57.014 58.100 -0.150 0.000 1.136 144 Y CB 1.007 39.441 38.460 -0.043 0.000 1.157 144 Y HN 0.509 nan 8.280 nan 0.000 0.444 145 L N 4.907 126.141 121.223 0.018 0.000 2.380 145 L HA 0.513 4.855 4.340 0.003 0.000 0.273 145 L C -1.043 175.838 176.870 0.018 0.000 1.138 145 L CA -0.038 54.802 54.840 0.000 0.000 0.832 145 L CB 0.343 42.419 42.059 0.029 0.000 1.124 145 L HN 0.616 nan 8.230 nan 0.000 0.454 146 L N 5.613 126.844 121.223 0.013 0.000 2.401 146 L HA 0.471 4.813 4.340 0.003 0.000 0.263 146 L C -0.194 176.788 176.870 0.187 0.000 1.004 146 L CA -0.367 54.464 54.840 -0.014 0.000 0.881 146 L CB 1.269 43.224 42.059 -0.173 0.000 1.219 146 L HN 0.668 nan 8.230 nan 0.000 0.441 147 E N 1.830 122.198 120.200 0.280 0.000 2.267 147 E HA 0.304 4.655 4.350 0.003 0.000 0.258 147 E C -0.382 176.393 176.600 0.292 0.000 1.074 147 E CA -1.015 55.534 56.400 0.248 0.000 0.915 147 E CB 1.463 31.276 29.700 0.188 0.000 1.186 147 E HN 0.262 nan 8.360 nan 0.000 0.439 148 K N 0.486 121.012 120.400 0.209 0.000 2.524 148 K HA 0.159 4.481 4.320 0.003 0.000 0.279 148 K C -0.099 176.586 176.600 0.141 0.000 0.993 148 K CA 0.913 57.306 56.287 0.176 0.000 1.030 148 K CB -0.095 32.479 32.500 0.123 0.000 0.891 148 K HN 0.672 nan 8.250 nan 0.000 0.488 149 G N 2.961 111.835 108.800 0.124 0.000 2.362 149 G HA2 0.011 3.972 3.960 0.003 0.000 0.288 149 G HA3 0.011 3.972 3.960 0.003 0.000 0.288 149 G C -1.936 172.991 174.900 0.044 0.000 1.305 149 G CA -0.906 44.204 45.100 0.016 0.000 0.910 149 G HN 0.610 nan 8.290 nan 0.000 0.518 150 D N -0.519 119.844 120.400 -0.061 0.000 2.505 150 D HA 0.625 5.267 4.640 0.003 0.000 0.249 150 D C -1.353 175.001 176.300 0.090 0.000 1.082 150 D CA -0.059 54.023 54.000 0.137 0.000 0.839 150 D CB 1.487 42.377 40.800 0.150 0.000 1.317 150 D HN 0.367 nan 8.370 nan 0.000 0.497 151 Y N 1.631 122.177 120.300 0.411 0.000 2.447 151 Y HA 0.285 4.836 4.550 0.003 0.000 0.325 151 Y C 1.287 177.319 175.900 0.220 0.000 0.976 151 Y CA -0.688 57.601 58.100 0.314 0.000 1.280 151 Y CB 1.445 40.154 38.460 0.415 0.000 1.104 151 Y HN 0.232 nan 8.280 nan 0.000 0.486 152 K N 0.769 121.216 120.400 0.077 0.000 2.057 152 K HA -0.126 4.196 4.320 0.003 0.000 0.207 152 K C 0.056 176.526 176.600 -0.217 0.000 1.049 152 K CA 1.491 57.591 56.287 -0.311 0.000 0.931 152 K CB 0.180 32.525 32.500 -0.258 0.000 0.714 152 K HN 0.549 nan 8.250 nan 0.000 0.440 153 D N -1.432 118.907 120.400 -0.102 0.000 2.423 153 D HA 0.062 4.703 4.640 0.003 0.000 0.235 153 D C 0.318 176.471 176.300 -0.245 0.000 1.011 153 D CA -0.627 53.285 54.000 -0.146 0.000 0.963 153 D CB 0.931 41.639 40.800 -0.153 0.000 1.349 153 D HN -0.045 nan 8.370 nan 0.000 0.508 154 N N 0.158 118.601 118.700 -0.430 0.000 2.459 154 N HA -0.144 4.598 4.740 0.003 0.000 0.181 154 N C 1.177 176.043 175.510 -1.072 0.000 1.046 154 N CA 0.907 53.275 53.050 -1.138 0.000 0.904 154 N CB -0.470 37.569 38.487 -0.747 0.000 0.964 154 N HN 0.281 nan 8.380 nan 0.000 0.444 155 S N 0.170 115.558 115.700 -0.520 0.000 2.447 155 S HA -0.069 4.403 4.470 0.003 0.000 0.233 155 S C 1.273 175.722 174.600 -0.251 0.000 1.006 155 S CA 0.660 58.653 58.200 -0.345 0.000 0.957 155 S CB -0.126 62.947 63.200 -0.211 0.000 0.773 155 S HN 0.107 nan 8.310 nan 0.000 0.507 156 D N 1.766 122.040 120.400 -0.209 0.000 2.219 156 D HA -0.027 4.615 4.640 0.003 0.000 0.205 156 D C 1.192 177.647 176.300 0.258 0.000 0.970 156 D CA 1.004 55.038 54.000 0.056 0.000 0.851 156 D CB -0.222 40.691 40.800 0.187 0.000 0.943 156 D HN 0.764 nan 8.370 nan 0.000 0.488 157 F N -1.887 118.123 119.950 0.101 0.000 2.641 157 F HA 0.511 5.040 4.527 0.004 0.000 0.302 157 F C 1.327 177.094 175.800 -0.055 0.000 1.098 157 F CA -0.202 57.786 58.000 -0.020 0.000 1.318 157 F CB 0.011 38.809 39.000 -0.337 0.000 1.035 157 F HN -0.092 nan 8.300 nan 0.000 0.551 158 G N 0.614 109.386 108.800 -0.048 0.000 2.137 158 G HA2 -0.045 3.917 3.960 0.003 0.000 0.237 158 G HA3 -0.045 3.917 3.960 0.003 0.000 0.237 158 G C 0.125 174.960 174.900 -0.108 0.000 1.002 158 G CA -0.182 44.926 45.100 0.014 0.000 0.702 158 G HN 0.979 nan 8.290 nan 0.000 0.515 159 A N 0.084 122.593 122.820 -0.518 0.000 2.260 159 A HA 0.800 5.122 4.320 0.003 0.000 0.308 159 A C -0.415 176.981 177.584 -0.313 0.000 1.254 159 A CA -0.898 50.785 52.037 -0.591 0.000 0.874 159 A CB 1.068 19.576 19.000 -0.821 0.000 1.153 159 A HN 0.062 nan 8.150 nan 0.000 0.527 160 P HA -0.057 nan 4.420 nan 0.000 0.217 160 P C -0.070 176.953 177.300 -0.461 0.000 1.150 160 P CA 1.486 64.438 63.100 -0.247 0.000 0.832 160 P CB 0.079 31.713 31.700 -0.109 0.000 0.787 161 H N -3.996 115.041 119.070 -0.054 0.000 2.946 161 H HA 0.322 4.879 4.556 0.003 0.000 0.365 161 H C -2.290 173.016 175.328 -0.038 0.000 1.197 161 H CA -2.183 53.843 56.048 -0.036 0.000 1.131 161 H CB 0.864 30.632 29.762 0.010 0.000 1.849 161 H HN -0.311 nan 8.280 nan 0.000 0.555 162 P HA -0.011 nan 4.420 nan 0.000 0.286 162 P C -1.071 176.323 177.300 0.155 0.000 1.577 162 P CA 0.285 63.456 63.100 0.119 0.000 0.805 162 P CB -0.263 31.502 31.700 0.109 0.000 1.706 163 Q N -0.277 119.614 119.800 0.153 0.000 2.290 163 Q HA 0.572 4.914 4.340 0.003 0.000 0.259 163 Q C -0.751 175.341 176.000 0.153 0.000 0.941 163 Q CA -0.712 55.174 55.803 0.139 0.000 0.912 163 Q CB 2.020 30.815 28.738 0.095 0.000 1.244 163 Q HN -0.155 nan 8.270 nan 0.000 0.441 164 V N 2.809 122.794 119.914 0.118 0.000 2.671 164 V HA 0.099 4.221 4.120 0.003 0.000 0.292 164 V C -0.319 175.633 176.094 -0.237 0.000 1.115 164 V CA -0.424 61.898 62.300 0.037 0.000 0.918 164 V CB 1.699 33.595 31.823 0.122 0.000 1.036 164 V HN 0.892 nan 8.190 nan 0.000 0.445 165 Q N 1.977 121.521 119.800 -0.427 0.000 2.217 165 Q HA 0.328 4.670 4.340 0.003 0.000 0.217 165 Q C 0.286 175.624 176.000 -1.105 0.000 0.844 165 Q CA 0.241 55.615 55.803 -0.714 0.000 0.957 165 Q CB 1.520 30.105 28.738 -0.255 0.000 1.127 165 Q HN 0.863 nan 8.270 nan 0.000 0.503 166 S N -1.455 113.705 115.700 -0.899 0.000 2.543 166 S HA 0.619 5.090 4.470 0.003 0.000 0.274 166 S C -1.294 173.377 174.600 0.118 0.000 1.149 166 S CA -0.801 57.170 58.200 -0.381 0.000 0.866 166 S CB 2.254 65.338 63.200 -0.194 0.000 1.111 166 S HN -0.053 nan 8.310 nan 0.000 0.457 167 V N 2.191 122.359 119.914 0.423 0.000 2.888 167 V HA 0.892 5.014 4.120 0.003 0.000 0.309 167 V C -1.218 175.227 176.094 0.585 0.000 1.114 167 V CA -0.616 61.986 62.300 0.504 0.000 0.940 167 V CB 2.038 34.116 31.823 0.424 0.000 1.021 167 V HN 1.264 nan 8.190 nan 0.000 0.426 168 R N 4.385 125.169 120.500 0.473 0.000 2.771 168 R HA 0.795 5.137 4.340 0.003 0.000 0.274 168 R C -1.318 175.033 176.300 0.083 0.000 0.987 168 R CA -1.056 55.190 56.100 0.244 0.000 0.908 168 R CB 2.145 32.373 30.300 -0.120 0.000 1.213 168 R HN 0.736 nan 8.270 nan 0.000 0.468 169 R N 2.070 122.407 120.500 -0.273 0.000 2.428 169 R HA 0.466 4.807 4.340 0.003 0.000 0.294 169 R C -0.434 175.625 176.300 -0.400 0.000 1.000 169 R CA -0.658 55.027 56.100 -0.692 0.000 0.960 169 R CB 0.930 30.434 30.300 -1.326 0.000 1.076 169 R HN 0.504 nan 8.270 nan 0.000 0.475 170 I N 3.908 124.260 120.570 -0.362 0.000 2.301 170 I HA 0.188 4.360 4.170 0.003 0.000 0.292 170 I C 0.975 176.932 176.117 -0.265 0.000 1.046 170 I CA -0.353 60.812 61.300 -0.225 0.000 1.282 170 I CB 0.814 38.726 38.000 -0.147 0.000 1.409 170 I HN 0.780 nan 8.210 nan 0.000 0.484 171 R N 3.362 123.733 120.500 -0.215 0.000 2.508 171 R HA 0.345 4.686 4.340 0.003 0.000 0.300 171 R C -0.645 175.578 176.300 -0.129 0.000 0.970 171 R CA -0.343 55.631 56.100 -0.211 0.000 1.102 171 R CB 0.512 30.691 30.300 -0.203 0.000 1.246 171 R HN 0.423 nan 8.270 nan 0.000 0.539 172 D N 1.909 122.252 120.400 -0.094 0.000 2.421 172 D HA 0.323 4.964 4.640 0.003 0.000 0.254 172 D C -0.743 175.538 176.300 -0.033 0.000 1.238 172 D CA -0.238 53.731 54.000 -0.052 0.000 0.919 172 D CB 1.628 42.410 40.800 -0.031 0.000 1.152 172 D HN 0.078 nan 8.370 nan 0.000 0.552 173 M N 1.811 121.391 119.600 -0.033 0.000 2.321 173 M HA 0.294 4.776 4.480 0.003 0.000 0.315 173 M C -0.427 175.871 176.300 -0.003 0.000 1.052 173 M CA -0.887 54.402 55.300 -0.019 0.000 0.936 173 M CB 2.464 35.040 32.600 -0.040 0.000 1.639 173 M HN -0.031 nan 8.290 nan 0.000 0.433 174 Q N 0.938 120.750 119.800 0.019 0.000 2.227 174 Q HA 0.584 4.926 4.340 0.003 0.000 0.245 174 Q C 0.669 176.682 176.000 0.021 0.000 0.926 174 Q CA -0.069 55.751 55.803 0.028 0.000 0.895 174 Q CB 1.270 30.040 28.738 0.053 0.000 1.230 174 Q HN 0.849 nan 8.270 nan 0.000 0.450 175 G N 0.000 108.812 108.800 0.020 0.000 5.446 175 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 175 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 175 G CA 0.000 45.109 45.100 0.015 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925