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 1ev2_1_C DATA FIRST_RESID 16 DATA SEQUENCE HFKDPKRLYC KNGGFFLRIH PDGRVDGVRE KSDPHIKLQL QAEERGVVSI DATA SEQUENCE KGVSANRYLA MKEDGRLLAS KSVTDECFFF ERLESNNYNT YRSRKYTSWY DATA SEQUENCE VALKRTGQYK LGSKTGPGQK AILFLPMSAK 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.326 175.328 -0.003 0.000 0.993 16 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 16 H CB 0.000 29.703 29.762 -0.099 0.000 1.292 17 F N 1.263 121.233 119.950 0.033 0.000 2.269 17 F HA 0.006 4.533 4.527 0.001 0.000 0.301 17 F C 1.720 177.545 175.800 0.040 0.000 1.082 17 F CA 1.635 59.661 58.000 0.043 0.000 1.360 17 F CB -0.051 38.978 39.000 0.048 0.000 1.041 17 F HN 0.487 nan 8.300 nan 0.000 0.512 18 K N 0.204 120.266 120.400 -0.564 0.000 2.366 18 K HA -0.029 4.292 4.320 0.001 0.000 0.198 18 K C -0.073 176.444 176.600 -0.139 0.000 1.044 18 K CA 0.502 56.583 56.287 -0.344 0.000 0.973 18 K CB -0.329 31.875 32.500 -0.494 0.000 0.767 18 K HN 0.257 nan 8.250 nan 0.000 0.475 19 D N 1.942 122.276 120.400 -0.110 0.000 2.341 19 D HA 0.092 4.733 4.640 0.001 0.000 0.245 19 D C -2.206 174.083 176.300 -0.019 0.000 1.106 19 D CA -1.788 52.178 54.000 -0.057 0.000 0.905 19 D CB 0.634 41.406 40.800 -0.048 0.000 1.202 19 D HN -0.008 nan 8.370 nan 0.000 0.426 20 P HA 0.132 nan 4.420 nan 0.000 0.272 20 P C -0.552 176.744 177.300 -0.007 0.000 1.240 20 P CA -0.184 62.907 63.100 -0.017 0.000 0.791 20 P CB 1.201 32.882 31.700 -0.032 0.000 0.978 21 K N 0.626 121.026 120.400 -0.002 0.000 2.522 21 K HA 0.487 4.808 4.320 0.001 0.000 0.275 21 K C -0.243 176.364 176.600 0.010 0.000 1.006 21 K CA -0.906 55.390 56.287 0.015 0.000 0.890 21 K CB 2.283 34.817 32.500 0.056 0.000 1.475 21 K HN 0.358 nan 8.250 nan 0.000 0.441 22 R N 0.928 121.448 120.500 0.033 0.000 2.532 22 R HA 0.483 4.824 4.340 0.001 0.000 0.295 22 R C -0.620 175.818 176.300 0.230 0.000 0.968 22 R CA -0.792 55.343 56.100 0.059 0.000 0.916 22 R CB 0.931 31.163 30.300 -0.115 0.000 1.124 22 R HN 0.346 nan 8.270 nan 0.000 0.463 23 L N 3.663 125.067 121.223 0.302 0.000 2.277 23 L HA 0.317 4.657 4.340 0.001 0.000 0.284 23 L C -0.847 176.425 176.870 0.670 0.000 1.028 23 L CA -0.839 54.243 54.840 0.403 0.000 0.835 23 L CB 0.601 42.733 42.059 0.122 0.000 1.215 23 L HN 0.550 nan 8.230 nan 0.000 0.425 24 Y N 3.935 124.555 120.300 0.533 0.000 2.336 24 Y HA 0.260 4.811 4.550 0.001 0.000 0.335 24 Y C -0.070 175.942 175.900 0.186 0.000 1.046 24 Y CA -0.479 57.807 58.100 0.311 0.000 1.198 24 Y CB 1.131 39.713 38.460 0.204 0.000 1.182 24 Y HN 0.592 nan 8.280 nan 0.000 0.502 25 C N 8.692 127.656 119.300 -0.559 0.000 2.285 25 C HA 0.246 4.707 4.460 0.001 0.000 0.335 25 C C 1.675 176.128 174.990 -0.894 0.000 1.267 25 C CA -0.675 57.854 59.018 -0.816 0.000 1.762 25 C CB -0.509 26.813 27.740 -0.697 0.000 2.365 25 C HN 1.171 nan 8.230 nan 0.000 0.527 26 K N 3.926 123.984 120.400 -0.570 0.000 2.152 26 K HA -0.152 4.169 4.320 0.001 0.000 0.206 26 K C 0.925 177.307 176.600 -0.363 0.000 1.048 26 K CA 1.123 57.188 56.287 -0.370 0.000 0.933 26 K CB -0.171 32.038 32.500 -0.486 0.000 0.721 26 K HN 0.818 nan 8.250 nan 0.000 0.447 27 N N -0.380 118.102 118.700 -0.364 0.000 2.400 27 N HA -0.016 4.724 4.740 0.001 0.000 0.267 27 N C 0.248 175.658 175.510 -0.167 0.000 1.208 27 N CA 0.429 53.347 53.050 -0.221 0.000 0.951 27 N CB 0.374 38.760 38.487 -0.169 0.000 1.227 27 N HN 0.446 nan 8.380 nan 0.000 0.488 28 G N 2.632 111.300 108.800 -0.221 0.000 2.267 28 G HA2 -0.313 3.648 3.960 0.001 0.000 0.257 28 G HA3 -0.313 3.648 3.960 0.001 0.000 0.257 28 G C 0.694 175.132 174.900 -0.769 0.000 0.998 28 G CA 0.135 44.995 45.100 -0.400 0.000 0.620 28 G HN 1.249 nan 8.290 nan 0.000 0.529 29 G N -1.057 107.322 108.800 -0.701 0.000 2.248 29 G HA2 -0.054 3.907 3.960 0.001 0.000 0.263 29 G HA3 -0.054 3.907 3.960 0.001 0.000 0.263 29 G C 0.093 174.458 174.900 -0.891 0.000 1.082 29 G CA 0.397 44.990 45.100 -0.845 0.000 0.863 29 G HN 1.292 nan 8.290 nan 0.000 0.495 30 F N -0.881 118.727 119.950 -0.571 0.000 2.425 30 F HA 0.760 5.288 4.527 0.001 0.000 0.331 30 F C 0.575 176.164 175.800 -0.353 0.000 1.085 30 F CA -1.256 56.526 58.000 -0.363 0.000 1.028 30 F CB 0.995 39.896 39.000 -0.166 0.000 1.177 30 F HN -0.011 nan 8.300 nan 0.000 0.487 31 F N 2.588 122.682 119.950 0.240 0.000 2.404 31 F HA 0.342 4.870 4.527 0.002 0.000 0.345 31 F C 0.042 175.963 175.800 0.202 0.000 1.110 31 F CA -0.909 57.223 58.000 0.220 0.000 1.130 31 F CB 0.910 40.026 39.000 0.193 0.000 1.129 31 F HN 0.163 nan 8.300 nan 0.000 0.500 32 L N 5.011 126.473 121.223 0.399 0.000 2.559 32 L HA 0.144 4.484 4.340 0.001 0.000 0.274 32 L C 0.077 177.050 176.870 0.173 0.000 1.205 32 L CA 0.479 55.465 54.840 0.244 0.000 0.907 32 L CB -0.057 42.083 42.059 0.135 0.000 1.153 32 L HN 0.697 nan 8.230 nan 0.000 0.490 33 R N 5.514 126.091 120.500 0.129 0.000 2.599 33 R HA 0.630 4.971 4.340 0.001 0.000 0.295 33 R C -1.377 174.954 176.300 0.053 0.000 0.963 33 R CA -0.649 55.515 56.100 0.108 0.000 0.883 33 R CB 0.996 31.374 30.300 0.130 0.000 1.171 33 R HN 0.752 nan 8.270 nan 0.000 0.450 34 I N 3.978 124.571 120.570 0.039 0.000 2.390 34 I HA 0.294 4.464 4.170 0.001 0.000 0.283 34 I C 0.634 176.705 176.117 -0.077 0.000 1.016 34 I CA -0.565 60.725 61.300 -0.016 0.000 1.151 34 I CB 1.186 39.165 38.000 -0.034 0.000 1.293 34 I HN 0.828 nan 8.210 nan 0.000 0.458 35 H N 6.256 125.243 119.070 -0.138 0.000 2.690 35 H HA 0.230 4.786 4.556 0.001 0.000 0.365 35 H C -2.116 173.047 175.328 -0.275 0.000 1.142 35 H CA -2.044 53.817 56.048 -0.311 0.000 1.417 35 H CB -0.143 29.503 29.762 -0.194 0.000 1.446 35 H HN 0.449 nan 8.280 nan 0.000 0.599 36 P HA -0.183 nan 4.420 nan 0.000 0.217 36 P C 0.987 178.229 177.300 -0.097 0.000 1.148 36 P CA 1.793 64.787 63.100 -0.178 0.000 0.828 36 P CB 0.248 31.861 31.700 -0.146 0.000 0.783 37 D N -2.406 117.938 120.400 -0.094 0.000 2.340 37 D HA 0.053 4.694 4.640 0.001 0.000 0.220 37 D C 1.252 177.529 176.300 -0.039 0.000 1.039 37 D CA 0.762 54.731 54.000 -0.051 0.000 0.866 37 D CB -0.443 40.332 40.800 -0.041 0.000 0.913 37 D HN 0.240 nan 8.370 nan 0.000 0.523 38 G N -0.039 108.731 108.800 -0.050 0.000 2.175 38 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 38 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 38 G C 0.624 175.511 174.900 -0.022 0.000 0.982 38 G CA 0.208 45.289 45.100 -0.031 0.000 0.641 38 G HN 0.801 nan 8.290 nan 0.000 0.527 39 R N -0.367 120.119 120.500 -0.023 0.000 2.490 39 R HA 0.822 5.163 4.340 0.001 0.000 0.278 39 R C -0.014 176.294 176.300 0.013 0.000 1.069 39 R CA 0.417 56.522 56.100 0.009 0.000 1.080 39 R CB 1.165 31.471 30.300 0.010 0.000 1.030 39 R HN 1.063 nan 8.270 nan 0.000 0.491 40 V N 3.342 123.293 119.914 0.062 0.000 2.487 40 V HA 0.551 4.671 4.120 0.001 0.000 0.298 40 V C -1.019 175.172 176.094 0.160 0.000 1.028 40 V CA -0.422 61.918 62.300 0.066 0.000 0.860 40 V CB 1.461 33.280 31.823 -0.007 0.000 0.991 40 V HN 1.193 nan 8.190 nan 0.000 0.427 41 D N 3.048 123.502 120.400 0.090 0.000 2.946 41 D HA 0.660 5.301 4.640 0.001 0.000 0.337 41 D C -0.228 176.086 176.300 0.022 0.000 1.332 41 D CA -0.312 53.716 54.000 0.046 0.000 0.935 41 D CB 1.550 42.341 40.800 -0.016 0.000 1.440 41 D HN 0.709 nan 8.370 nan 0.000 0.540 42 G N -1.395 107.355 108.800 -0.083 0.000 2.519 42 G HA2 0.704 4.665 3.960 0.001 0.000 0.307 42 G HA3 0.704 4.665 3.960 0.001 0.000 0.307 42 G C -0.746 174.170 174.900 0.027 0.000 1.266 42 G CA -0.552 44.531 45.100 -0.028 0.000 0.970 42 G HN 1.170 nan 8.290 nan 0.000 0.481 43 V N -1.195 118.882 119.914 0.272 0.000 3.147 43 V HA 0.609 4.729 4.120 0.001 0.000 0.306 43 V C 0.498 176.838 176.094 0.410 0.000 1.209 43 V CA -1.174 61.333 62.300 0.344 0.000 1.023 43 V CB 2.029 33.995 31.823 0.237 0.000 1.059 43 V HN 0.756 nan 8.190 nan 0.000 0.435 44 R N 0.328 121.017 120.500 0.315 0.000 2.223 44 R HA 0.249 4.590 4.340 0.001 0.000 0.198 44 R C 0.998 177.480 176.300 0.303 0.000 0.984 44 R CA 0.855 57.062 56.100 0.180 0.000 1.018 44 R CB 0.097 30.416 30.300 0.031 0.000 0.945 44 R HN 1.011 nan 8.270 nan 0.000 0.479 45 E N 1.958 122.318 120.200 0.267 0.000 2.161 45 E HA 0.116 4.466 4.350 0.001 0.000 0.263 45 E C 0.959 177.693 176.600 0.224 0.000 1.185 45 E CA 0.597 57.124 56.400 0.212 0.000 0.938 45 E CB -0.021 29.760 29.700 0.135 0.000 1.023 45 E HN 0.444 nan 8.360 nan 0.000 0.433 46 K N 1.006 121.539 120.400 0.222 0.000 2.442 46 K HA -0.072 4.249 4.320 0.001 0.000 0.199 46 K C 2.258 178.808 176.600 -0.084 0.000 1.044 46 K CA 1.679 57.960 56.287 -0.009 0.000 0.941 46 K CB -0.315 32.210 32.500 0.042 0.000 0.759 46 K HN 0.639 nan 8.250 nan 0.000 0.472 47 S N 0.495 116.189 115.700 -0.009 0.000 2.501 47 S HA -0.033 4.438 4.470 0.001 0.000 0.220 47 S C 0.499 175.075 174.600 -0.041 0.000 0.997 47 S CA -0.084 58.099 58.200 -0.029 0.000 0.919 47 S CB -0.271 62.927 63.200 -0.004 0.000 0.778 47 S HN 0.660 nan 8.310 nan 0.000 0.523 48 D N 2.779 123.171 120.400 -0.013 0.000 2.531 48 D HA 0.011 4.651 4.640 0.001 0.000 0.239 48 D C -1.394 174.852 176.300 -0.091 0.000 1.144 48 D CA -1.080 52.910 54.000 -0.017 0.000 0.869 48 D CB 1.430 42.267 40.800 0.062 0.000 1.160 48 D HN 0.221 nan 8.370 nan 0.000 0.484 49 P HA -0.095 nan 4.420 nan 0.000 0.230 49 P C 0.421 177.502 177.300 -0.365 0.000 1.158 49 P CA 0.762 63.681 63.100 -0.302 0.000 0.769 49 P CB 0.232 31.697 31.700 -0.392 0.000 0.807 50 H N -0.112 118.951 119.070 -0.012 0.000 2.519 50 H HA 0.237 4.794 4.556 0.001 0.000 0.289 50 H C 1.597 176.921 175.328 -0.007 0.000 1.040 50 H CA 0.135 56.175 56.048 -0.012 0.000 1.165 50 H CB 0.043 29.805 29.762 -0.001 0.000 1.462 50 H HN 0.348 nan 8.280 nan 0.000 0.555 51 I N -2.213 118.384 120.570 0.046 0.000 4.082 51 I HA 0.231 4.402 4.170 0.001 0.000 0.337 51 I C 0.656 176.760 176.117 -0.022 0.000 1.352 51 I CA -0.311 61.010 61.300 0.035 0.000 1.097 51 I CB 0.330 38.343 38.000 0.022 0.000 1.048 51 I HN -0.187 nan 8.210 nan 0.000 0.393 52 K N 3.349 123.722 120.400 -0.045 0.000 2.338 52 K HA 0.471 4.791 4.320 0.001 0.000 0.290 52 K C -0.925 175.649 176.600 -0.044 0.000 1.069 52 K CA -0.221 56.031 56.287 -0.058 0.000 0.941 52 K CB 0.553 33.011 32.500 -0.070 0.000 1.023 52 K HN 0.379 nan 8.250 nan 0.000 0.477 53 L N 2.827 124.024 121.223 -0.043 0.000 2.319 53 L HA 0.425 4.766 4.340 0.001 0.000 0.267 53 L C -0.625 176.216 176.870 -0.048 0.000 1.011 53 L CA -1.246 53.561 54.840 -0.057 0.000 0.818 53 L CB 1.839 43.856 42.059 -0.069 0.000 1.316 53 L HN 0.545 nan 8.230 nan 0.000 0.432 54 Q N 1.899 121.664 119.800 -0.058 0.000 2.320 54 Q HA 0.515 4.855 4.340 0.001 0.000 0.268 54 Q C -1.578 174.422 176.000 0.001 0.000 1.023 54 Q CA -0.135 55.652 55.803 -0.027 0.000 0.744 54 Q CB 1.434 30.150 28.738 -0.037 0.000 1.246 54 Q HN 0.499 nan 8.270 nan 0.000 0.462 55 L N 2.860 124.106 121.223 0.039 0.000 2.375 55 L HA 0.615 4.956 4.340 0.001 0.000 0.271 55 L C -0.322 176.628 176.870 0.133 0.000 1.107 55 L CA -0.715 54.174 54.840 0.082 0.000 0.806 55 L CB 1.476 43.598 42.059 0.105 0.000 1.146 55 L HN 0.655 nan 8.230 nan 0.000 0.447 56 Q N 2.040 121.941 119.800 0.168 0.000 2.281 56 Q HA 0.534 4.874 4.340 0.001 0.000 0.263 56 Q C -1.291 174.827 176.000 0.198 0.000 0.989 56 Q CA -0.385 55.529 55.803 0.186 0.000 0.852 56 Q CB 2.035 30.885 28.738 0.186 0.000 1.337 56 Q HN 0.677 nan 8.270 nan 0.000 0.418 57 A N 2.745 125.666 122.820 0.169 0.000 2.401 57 A HA 0.439 4.759 4.320 0.001 0.000 0.259 57 A C 0.409 178.055 177.584 0.103 0.000 1.103 57 A CA -0.067 52.051 52.037 0.134 0.000 0.789 57 A CB 0.719 19.771 19.000 0.086 0.000 1.035 57 A HN 0.879 nan 8.150 nan 0.000 0.491 58 E N 0.758 120.996 120.200 0.063 0.000 2.290 58 E HA 0.102 4.453 4.350 0.001 0.000 0.197 58 E C 0.477 177.019 176.600 -0.097 0.000 0.948 58 E CA 1.237 57.606 56.400 -0.052 0.000 0.895 58 E CB 0.241 29.782 29.700 -0.266 0.000 0.865 58 E HN 0.854 nan 8.360 nan 0.000 0.486 59 E N -1.440 118.720 120.200 -0.067 0.000 2.437 59 E HA 0.227 4.578 4.350 0.001 0.000 0.280 59 E C -0.961 175.636 176.600 -0.004 0.000 1.044 59 E CA -1.008 55.360 56.400 -0.054 0.000 0.826 59 E CB 0.508 30.152 29.700 -0.094 0.000 1.358 59 E HN -0.049 nan 8.360 nan 0.000 0.459 60 R N 0.264 120.768 120.500 0.007 0.000 2.485 60 R HA 0.127 4.467 4.340 0.001 0.000 0.304 60 R C 0.910 177.255 176.300 0.077 0.000 0.934 60 R CA 1.951 58.069 56.100 0.029 0.000 1.102 60 R CB -0.618 29.695 30.300 0.022 0.000 0.906 60 R HN 0.908 nan 8.270 nan 0.000 0.407 61 G N 2.453 111.306 108.800 0.089 0.000 2.168 61 G HA2 -0.269 3.691 3.960 0.001 0.000 0.263 61 G HA3 -0.269 3.691 3.960 0.001 0.000 0.263 61 G C -0.239 174.786 174.900 0.208 0.000 0.977 61 G CA 0.299 45.489 45.100 0.151 0.000 0.659 61 G HN 0.528 nan 8.290 nan 0.000 0.533 62 V N 0.708 120.701 119.914 0.131 0.000 2.487 62 V HA 0.758 4.878 4.120 0.001 0.000 0.298 62 V C 0.476 176.663 176.094 0.156 0.000 1.028 62 V CA -0.250 62.100 62.300 0.083 0.000 0.860 62 V CB 1.794 33.560 31.823 -0.096 0.000 0.991 62 V HN 1.115 nan 8.190 nan 0.000 0.427 63 V N 2.035 122.107 119.914 0.264 0.000 3.074 63 V HA 0.978 5.099 4.120 0.001 0.000 0.314 63 V C -0.219 176.105 176.094 0.385 0.000 1.117 63 V CA -0.641 61.846 62.300 0.312 0.000 1.014 63 V CB 2.324 34.325 31.823 0.297 0.000 1.057 63 V HN 0.922 nan 8.190 nan 0.000 0.438 64 S N 1.913 117.802 115.700 0.315 0.000 2.503 64 S HA 0.824 5.294 4.470 0.001 0.000 0.301 64 S C -0.718 173.985 174.600 0.171 0.000 1.087 64 S CA -0.716 57.606 58.200 0.204 0.000 1.042 64 S CB 1.317 64.607 63.200 0.150 0.000 1.043 64 S HN 0.831 nan 8.310 nan 0.000 0.489 65 I N 2.094 122.735 120.570 0.117 0.000 2.382 65 I HA 0.451 4.621 4.170 0.001 0.000 0.286 65 I C -0.211 175.873 176.117 -0.055 0.000 1.002 65 I CA -0.501 60.784 61.300 -0.025 0.000 1.135 65 I CB 1.706 39.587 38.000 -0.198 0.000 1.288 65 I HN 0.651 nan 8.210 nan 0.000 0.448 66 K N 4.883 125.201 120.400 -0.136 0.000 2.323 66 K HA 0.567 4.888 4.320 0.001 0.000 0.259 66 K C 0.009 176.471 176.600 -0.229 0.000 0.947 66 K CA -0.552 55.536 56.287 -0.332 0.000 0.819 66 K CB 1.803 33.932 32.500 -0.618 0.000 1.109 66 K HN 0.766 nan 8.250 nan 0.000 0.429 67 G N 2.826 111.503 108.800 -0.205 0.000 2.360 67 G HA2 0.132 4.092 3.960 0.001 0.000 0.279 67 G HA3 0.132 4.092 3.960 0.001 0.000 0.279 67 G C 0.951 175.785 174.900 -0.110 0.000 1.189 67 G CA -0.598 44.435 45.100 -0.111 0.000 0.941 67 G HN 0.500 nan 8.290 nan 0.000 0.445 68 V N 3.351 123.218 119.914 -0.078 0.000 2.255 68 V HA -0.230 3.890 4.120 0.001 0.000 0.247 68 V C 3.343 179.417 176.094 -0.033 0.000 1.051 68 V CA 2.920 65.180 62.300 -0.067 0.000 1.018 68 V CB -1.064 30.726 31.823 -0.055 0.000 0.641 68 V HN 0.847 nan 8.190 nan 0.000 0.445 69 S N 0.313 116.021 115.700 0.014 0.000 2.343 69 S HA -0.107 4.364 4.470 0.001 0.000 0.219 69 S C 2.118 176.774 174.600 0.093 0.000 1.033 69 S CA 1.976 60.218 58.200 0.069 0.000 1.014 69 S CB -0.691 62.577 63.200 0.113 0.000 0.915 69 S HN 0.575 nan 8.310 nan 0.000 0.435 70 A N 0.750 123.629 122.820 0.097 0.000 2.125 70 A HA 0.079 4.400 4.320 0.001 0.000 0.219 70 A C 1.173 178.740 177.584 -0.029 0.000 1.156 70 A CA 1.460 53.501 52.037 0.005 0.000 0.671 70 A CB -0.728 18.241 19.000 -0.051 0.000 0.794 70 A HN 0.887 nan 8.150 nan 0.000 0.459 71 N N -1.565 117.101 118.700 -0.056 0.000 2.735 71 N HA -0.174 4.567 4.740 0.001 0.000 0.248 71 N C -0.279 175.161 175.510 -0.116 0.000 1.083 71 N CA 1.197 54.192 53.050 -0.092 0.000 0.703 71 N CB -1.092 37.374 38.487 -0.035 0.000 1.005 71 N HN 0.714 nan 8.380 nan 0.000 0.550 72 R N -0.386 120.014 120.500 -0.165 0.000 2.854 72 R HA 0.473 4.814 4.340 0.001 0.000 0.271 72 R C -1.046 175.106 176.300 -0.246 0.000 0.994 72 R CA -0.690 55.345 56.100 -0.109 0.000 0.945 72 R CB 0.990 31.270 30.300 -0.032 0.000 1.194 72 R HN 0.085 nan 8.270 nan 0.000 0.476 73 Y N 0.962 121.236 120.300 -0.044 0.000 2.341 73 Y HA 0.283 4.834 4.550 0.000 0.000 0.337 73 Y C 0.123 175.994 175.900 -0.048 0.000 1.014 73 Y CA -0.868 57.196 58.100 -0.059 0.000 1.111 73 Y CB 1.147 39.548 38.460 -0.099 0.000 1.194 73 Y HN 0.345 nan 8.280 nan 0.000 0.462 74 L N 3.340 124.614 121.223 0.084 0.000 2.485 74 L HA 0.490 4.830 4.340 0.001 0.000 0.275 74 L C -0.161 176.823 176.870 0.190 0.000 1.207 74 L CA 0.470 55.348 54.840 0.063 0.000 0.855 74 L CB -0.085 41.943 42.059 -0.052 0.000 1.114 74 L HN 0.765 nan 8.230 nan 0.000 0.485 75 A N 6.244 129.168 122.820 0.173 0.000 2.594 75 A HA 0.662 4.983 4.320 0.001 0.000 0.295 75 A C -1.184 176.531 177.584 0.219 0.000 1.071 75 A CA -0.662 51.499 52.037 0.207 0.000 0.685 75 A CB 1.319 20.358 19.000 0.065 0.000 1.285 75 A HN 0.758 nan 8.150 nan 0.000 0.405 76 M N 2.377 122.141 119.600 0.274 0.000 2.181 76 M HA 0.399 4.880 4.480 0.001 0.000 0.323 76 M C -0.670 175.786 176.300 0.259 0.000 1.004 76 M CA -0.655 54.805 55.300 0.265 0.000 0.941 76 M CB 1.145 34.012 32.600 0.445 0.000 1.579 76 M HN 0.659 nan 8.290 nan 0.000 0.427 77 K N 2.388 122.858 120.400 0.117 0.000 2.118 77 K HA 0.242 4.562 4.320 0.001 0.000 0.240 77 K C 1.170 177.688 176.600 -0.136 0.000 1.035 77 K CA 0.585 56.912 56.287 0.067 0.000 0.899 77 K CB 0.508 33.018 32.500 0.016 0.000 1.085 77 K HN 0.843 nan 8.250 nan 0.000 0.498 78 E N 1.206 121.299 120.200 -0.178 0.000 2.160 78 E HA -0.198 4.153 4.350 0.001 0.000 0.195 78 E C 1.012 177.544 176.600 -0.113 0.000 0.991 78 E CA 2.044 58.213 56.400 -0.385 0.000 0.810 78 E CB -0.717 28.946 29.700 -0.061 0.000 0.742 78 E HN 0.672 nan 8.360 nan 0.000 0.466 79 D N -2.070 118.293 120.400 -0.061 0.000 2.340 79 D HA 0.252 4.892 4.640 0.001 0.000 0.220 79 D C 1.380 177.551 176.300 -0.214 0.000 1.039 79 D CA 0.806 54.764 54.000 -0.070 0.000 0.866 79 D CB -0.062 40.710 40.800 -0.047 0.000 0.913 79 D HN 0.853 nan 8.370 nan 0.000 0.523 80 G N -0.909 107.777 108.800 -0.190 0.000 2.141 80 G HA2 -0.203 3.758 3.960 0.001 0.000 0.242 80 G HA3 -0.203 3.758 3.960 0.001 0.000 0.242 80 G C 0.563 175.374 174.900 -0.149 0.000 0.982 80 G CA 0.248 45.164 45.100 -0.307 0.000 0.662 80 G HN 0.801 nan 8.290 nan 0.000 0.527 81 R N -0.255 120.182 120.500 -0.106 0.000 2.500 81 R HA 0.869 5.210 4.340 0.001 0.000 0.275 81 R C 0.210 176.321 176.300 -0.316 0.000 1.051 81 R CA 0.027 56.022 56.100 -0.174 0.000 1.088 81 R CB 0.533 30.809 30.300 -0.040 0.000 1.063 81 R HN 0.662 nan 8.270 nan 0.000 0.511 82 L N 2.276 123.033 121.223 -0.777 0.000 2.322 82 L HA 0.809 5.150 4.340 0.001 0.000 0.279 82 L C -0.584 176.075 176.870 -0.352 0.000 1.036 82 L CA -0.958 53.565 54.840 -0.528 0.000 0.807 82 L CB 1.410 43.093 42.059 -0.628 0.000 1.226 82 L HN 0.852 nan 8.230 nan 0.000 0.433 83 L N 1.410 122.548 121.223 -0.143 0.000 2.765 83 L HA 0.967 5.308 4.340 0.001 0.000 0.263 83 L C -1.201 175.655 176.870 -0.023 0.000 1.068 83 L CA -0.758 54.043 54.840 -0.066 0.000 0.903 83 L CB 1.812 43.851 42.059 -0.035 0.000 1.512 83 L HN 0.474 nan 8.230 nan 0.000 0.404 84 A N 0.645 123.458 122.820 -0.011 0.000 2.304 84 A HA 0.800 5.120 4.320 0.001 0.000 0.314 84 A C -0.391 177.209 177.584 0.026 0.000 1.187 84 A CA -0.182 51.859 52.037 0.007 0.000 0.810 84 A CB 1.093 20.082 19.000 -0.019 0.000 1.183 84 A HN 0.947 nan 8.150 nan 0.000 0.487 85 S N 1.623 117.359 115.700 0.060 0.000 2.585 85 S HA 0.527 4.998 4.470 0.001 0.000 0.277 85 S C 1.473 176.144 174.600 0.119 0.000 1.241 85 S CA 0.289 58.529 58.200 0.066 0.000 1.041 85 S CB 1.180 64.405 63.200 0.041 0.000 0.987 85 S HN 1.145 nan 8.310 nan 0.000 0.512 86 K N 2.364 122.813 120.400 0.082 0.000 2.057 86 K HA 0.082 4.402 4.320 0.001 0.000 0.206 86 K C 1.069 177.755 176.600 0.143 0.000 1.050 86 K CA 1.631 57.978 56.287 0.099 0.000 0.935 86 K CB -0.990 31.541 32.500 0.053 0.000 0.715 86 K HN 0.968 nan 8.250 nan 0.000 0.439 87 S N -0.654 115.085 115.700 0.065 0.000 2.532 87 S HA 0.597 5.068 4.470 0.001 0.000 0.301 87 S C -0.139 174.381 174.600 -0.133 0.000 1.083 87 S CA -0.733 57.458 58.200 -0.014 0.000 1.025 87 S CB 1.824 65.012 63.200 -0.020 0.000 1.056 87 S HN 0.158 nan 8.310 nan 0.000 0.494 88 V N 3.197 122.915 119.914 -0.327 0.000 2.529 88 V HA 0.430 4.551 4.120 0.001 0.000 0.292 88 V C 0.990 176.956 176.094 -0.214 0.000 1.028 88 V CA 0.316 62.350 62.300 -0.443 0.000 1.074 88 V CB 0.064 31.551 31.823 -0.561 0.000 0.958 88 V HN 1.169 nan 8.190 nan 0.000 0.481 89 T N 0.049 114.478 114.554 -0.207 0.000 2.831 89 T HA 0.368 4.719 4.350 0.001 0.000 0.287 89 T C 0.575 175.230 174.700 -0.076 0.000 1.070 89 T CA -0.179 61.864 62.100 -0.095 0.000 1.010 89 T CB 1.628 70.454 68.868 -0.070 0.000 1.264 89 T HN 0.589 nan 8.240 nan 0.000 0.532 90 D N -0.538 119.855 120.400 -0.011 0.000 2.378 90 D HA -0.067 4.573 4.640 0.001 0.000 0.222 90 D C 0.928 177.164 176.300 -0.105 0.000 0.980 90 D CA 0.628 54.641 54.000 0.021 0.000 0.907 90 D CB -0.307 40.466 40.800 -0.045 0.000 0.899 90 D HN 0.822 nan 8.370 nan 0.000 0.527 91 E N -0.803 119.305 120.200 -0.153 0.000 2.444 91 E HA 0.132 4.483 4.350 0.001 0.000 0.191 91 E C 0.381 176.787 176.600 -0.324 0.000 1.041 91 E CA -0.180 56.112 56.400 -0.181 0.000 0.883 91 E CB 0.241 29.946 29.700 0.008 0.000 1.024 91 E HN 0.289 nan 8.360 nan 0.000 0.470 92 C N 0.645 119.647 119.300 -0.497 0.000 2.884 92 C HA 0.303 4.763 4.460 0.001 0.000 0.287 92 C C -0.035 174.383 174.990 -0.953 0.000 1.310 92 C CA -0.524 58.128 59.018 -0.611 0.000 1.725 92 C CB -1.238 26.129 27.740 -0.622 0.000 2.060 92 C HN 0.153 nan 8.230 nan 0.000 0.618 93 F N 0.464 120.038 119.950 -0.627 0.000 2.495 93 F HA 0.670 5.197 4.527 0.000 0.000 0.327 93 F C -0.261 175.014 175.800 -0.875 0.000 1.103 93 F CA -1.098 56.589 58.000 -0.522 0.000 0.949 93 F CB 0.778 39.555 39.000 -0.372 0.000 1.142 93 F HN -0.039 nan 8.300 nan 0.000 0.457 94 F N 1.889 121.877 119.950 0.063 0.000 2.569 94 F HA 0.483 5.010 4.527 0.001 0.000 0.312 94 F C -0.720 175.115 175.800 0.057 0.000 1.109 94 F CA -1.211 56.817 58.000 0.047 0.000 0.919 94 F CB 1.368 40.490 39.000 0.204 0.000 1.211 94 F HN 0.188 nan 8.300 nan 0.000 0.446 95 F N 1.702 121.832 119.950 0.301 0.000 2.506 95 F HA 0.166 4.694 4.527 0.001 0.000 0.371 95 F C 0.630 176.534 175.800 0.172 0.000 1.078 95 F CA -0.052 58.059 58.000 0.184 0.000 1.195 95 F CB 0.505 39.566 39.000 0.101 0.000 1.099 95 F HN 0.445 nan 8.300 nan 0.000 0.548 96 E N 4.608 124.983 120.200 0.292 0.000 2.175 96 E HA 0.435 4.786 4.350 0.001 0.000 0.278 96 E C -0.842 175.775 176.600 0.028 0.000 0.969 96 E CA -0.941 55.480 56.400 0.036 0.000 0.796 96 E CB 1.089 30.869 29.700 0.134 0.000 1.104 96 E HN 0.631 nan 8.360 nan 0.000 0.395 97 R N 4.102 124.561 120.500 -0.069 0.000 2.621 97 R HA 0.313 4.654 4.340 0.001 0.000 0.284 97 R C -1.805 174.488 176.300 -0.012 0.000 0.998 97 R CA -0.775 55.325 56.100 0.000 0.000 0.895 97 R CB 1.079 31.407 30.300 0.047 0.000 1.195 97 R HN 0.472 nan 8.270 nan 0.000 0.450 98 L N 3.979 125.213 121.223 0.019 0.000 2.268 98 L HA 0.382 4.723 4.340 0.001 0.000 0.289 98 L C -0.464 176.432 176.870 0.043 0.000 1.064 98 L CA 0.181 55.042 54.840 0.035 0.000 0.824 98 L CB 0.726 42.806 42.059 0.034 0.000 1.202 98 L HN 0.624 nan 8.230 nan 0.000 0.433 99 E N 2.172 122.410 120.200 0.063 0.000 2.371 99 E HA 0.084 4.435 4.350 0.001 0.000 0.257 99 E C 1.161 177.797 176.600 0.060 0.000 1.134 99 E CA 0.589 57.027 56.400 0.063 0.000 0.919 99 E CB 0.970 30.717 29.700 0.078 0.000 1.025 99 E HN 0.759 nan 8.360 nan 0.000 0.438 100 S N 0.229 115.959 115.700 0.050 0.000 2.440 100 S HA -0.242 4.229 4.470 0.001 0.000 0.238 100 S C 1.504 176.136 174.600 0.054 0.000 1.010 100 S CA 1.478 59.703 58.200 0.042 0.000 0.972 100 S CB -0.824 62.396 63.200 0.033 0.000 0.774 100 S HN 0.629 nan 8.310 nan 0.000 0.501 101 N N 1.212 119.965 118.700 0.088 0.000 2.461 101 N HA 0.124 4.865 4.740 0.001 0.000 0.188 101 N C 0.743 176.323 175.510 0.117 0.000 1.134 101 N CA 0.590 53.720 53.050 0.132 0.000 0.878 101 N CB -0.842 37.768 38.487 0.205 0.000 0.972 101 N HN 0.472 nan 8.380 nan 0.000 0.456 102 N N -1.988 116.748 118.700 0.060 0.000 2.829 102 N HA -0.129 4.612 4.740 0.001 0.000 0.250 102 N C -1.359 174.084 175.510 -0.111 0.000 1.090 102 N CA 0.765 53.795 53.050 -0.035 0.000 0.781 102 N CB -1.897 36.530 38.487 -0.100 0.000 1.124 102 N HN 0.718 nan 8.380 nan 0.000 0.559 103 Y N 0.236 120.568 120.300 0.054 0.000 2.567 103 Y HA 0.525 5.075 4.550 0.001 0.000 0.333 103 Y C 0.961 176.911 175.900 0.083 0.000 1.106 103 Y CA -0.716 57.436 58.100 0.086 0.000 1.157 103 Y CB 1.018 39.522 38.460 0.073 0.000 1.277 103 Y HN -0.113 nan 8.280 nan 0.000 0.490 104 N N -0.058 118.827 118.700 0.308 0.000 2.466 104 N HA 0.517 5.257 4.740 0.001 0.000 0.294 104 N C -0.934 174.649 175.510 0.123 0.000 1.129 104 N CA -0.503 52.633 53.050 0.144 0.000 0.931 104 N CB 1.496 40.072 38.487 0.148 0.000 1.193 104 N HN 0.631 nan 8.380 nan 0.000 0.500 105 T N -1.873 112.608 114.554 -0.123 0.000 2.900 105 T HA 0.592 4.943 4.350 0.001 0.000 0.295 105 T C -1.394 173.108 174.700 -0.330 0.000 1.044 105 T CA -0.621 61.473 62.100 -0.010 0.000 0.995 105 T CB 0.743 69.665 68.868 0.090 0.000 1.072 105 T HN 0.273 nan 8.240 nan 0.000 0.473 106 Y N 0.620 121.128 120.300 0.348 0.000 2.363 106 Y HA 0.576 5.126 4.550 0.001 0.000 0.325 106 Y C 0.418 176.569 175.900 0.418 0.000 0.984 106 Y CA -0.959 57.304 58.100 0.272 0.000 1.248 106 Y CB 1.683 40.106 38.460 -0.062 0.000 1.116 106 Y HN 0.664 nan 8.280 nan 0.000 0.470 107 R N 1.918 122.726 120.500 0.513 0.000 2.338 107 R HA 0.473 4.814 4.340 0.001 0.000 0.317 107 R C -0.096 176.479 176.300 0.459 0.000 0.968 107 R CA -0.536 55.759 56.100 0.326 0.000 0.849 107 R CB 1.201 31.539 30.300 0.063 0.000 1.128 107 R HN 0.649 nan 8.270 nan 0.000 0.448 108 S N 2.582 118.520 115.700 0.396 0.000 2.575 108 S HA -0.045 4.426 4.470 0.001 0.000 0.295 108 S C 1.194 175.767 174.600 -0.045 0.000 1.267 108 S CA 0.111 58.397 58.200 0.143 0.000 1.074 108 S CB 0.581 63.909 63.200 0.214 0.000 0.829 108 S HN 0.775 nan 8.310 nan 0.000 0.497 109 R N 3.440 123.731 120.500 -0.349 0.000 2.193 109 R HA 0.034 4.375 4.340 0.001 0.000 0.213 109 R C 2.060 178.192 176.300 -0.280 0.000 1.055 109 R CA 1.267 57.101 56.100 -0.442 0.000 0.995 109 R CB -0.053 29.828 30.300 -0.698 0.000 0.893 109 R HN 0.718 nan 8.270 nan 0.000 0.459 110 K N -0.682 119.473 120.400 -0.409 0.000 2.029 110 K HA -0.043 4.278 4.320 0.001 0.000 0.205 110 K C -0.228 175.955 176.600 -0.694 0.000 1.042 110 K CA 0.826 56.745 56.287 -0.613 0.000 0.949 110 K CB 0.203 32.154 32.500 -0.915 0.000 0.740 110 K HN 0.037 nan 8.250 nan 0.000 0.442 111 Y N 1.696 121.867 120.300 -0.214 0.000 2.821 111 Y HA 0.120 4.670 4.550 0.001 0.000 0.331 111 Y C 0.689 176.377 175.900 -0.353 0.000 1.251 111 Y CA -0.555 57.287 58.100 -0.431 0.000 1.494 111 Y CB 0.106 38.188 38.460 -0.631 0.000 1.493 111 Y HN 0.152 nan 8.280 nan 0.000 0.496 112 T N -3.791 110.657 114.554 -0.176 0.000 3.093 112 T HA -0.142 4.209 4.350 0.001 0.000 0.270 112 T C 1.268 175.893 174.700 -0.126 0.000 1.170 112 T CA 1.456 63.513 62.100 -0.071 0.000 1.072 112 T CB -0.135 68.718 68.868 -0.025 0.000 0.863 112 T HN 0.430 nan 8.240 nan 0.000 0.562 113 S N -0.855 114.710 115.700 -0.225 0.000 2.578 113 S HA 0.270 4.740 4.470 0.001 0.000 0.228 113 S C -0.321 174.350 174.600 0.118 0.000 1.022 113 S CA -0.809 57.330 58.200 -0.100 0.000 0.967 113 S CB 0.212 63.383 63.200 -0.048 0.000 0.914 113 S HN 0.556 nan 8.310 nan 0.000 0.515 114 W N 1.365 122.650 121.300 -0.025 0.000 2.496 114 W HA 0.587 5.248 4.660 0.001 0.000 0.327 114 W C -0.593 175.914 176.519 -0.020 0.000 1.086 114 W CA -1.848 55.521 57.345 0.039 0.000 1.222 114 W CB -0.252 29.284 29.460 0.127 0.000 1.304 114 W HN 0.037 nan 8.180 nan 0.000 0.547 115 Y N -0.006 120.545 120.300 0.417 0.000 2.487 115 Y HA 0.431 4.981 4.550 0.001 0.000 0.337 115 Y C 0.396 176.463 175.900 0.279 0.000 1.076 115 Y CA -1.257 57.045 58.100 0.337 0.000 1.115 115 Y CB 1.117 39.740 38.460 0.271 0.000 1.235 115 Y HN -0.078 nan 8.280 nan 0.000 0.468 116 V N 2.712 122.872 119.914 0.409 0.000 2.572 116 V HA 0.587 4.707 4.120 0.001 0.000 0.291 116 V C 0.080 176.412 176.094 0.397 0.000 1.039 116 V CA 0.091 62.518 62.300 0.212 0.000 1.055 116 V CB 0.217 31.968 31.823 -0.120 0.000 0.969 116 V HN 0.848 nan 8.190 nan 0.000 0.482 117 A N 5.648 128.670 122.820 0.336 0.000 2.612 117 A HA 0.861 5.182 4.320 0.001 0.000 0.293 117 A C -1.465 176.260 177.584 0.235 0.000 1.075 117 A CA -0.607 51.624 52.037 0.325 0.000 0.680 117 A CB 1.394 20.518 19.000 0.207 0.000 1.279 117 A HN 0.650 nan 8.150 nan 0.000 0.411 118 L N 1.023 122.315 121.223 0.115 0.000 2.354 118 L HA 0.535 4.875 4.340 0.001 0.000 0.269 118 L C -0.053 176.796 176.870 -0.035 0.000 1.005 118 L CA -0.848 54.014 54.840 0.036 0.000 0.819 118 L CB 2.303 44.366 42.059 0.006 0.000 1.311 118 L HN 0.740 nan 8.230 nan 0.000 0.423 119 K N 0.429 120.779 120.400 -0.085 0.000 2.090 119 K HA 0.423 4.744 4.320 0.001 0.000 0.249 119 K C 1.025 177.598 176.600 -0.045 0.000 0.995 119 K CA -0.441 55.800 56.287 -0.077 0.000 0.914 119 K CB 1.101 33.538 32.500 -0.105 0.000 1.057 119 K HN 0.683 nan 8.250 nan 0.000 0.462 120 R N 0.584 121.096 120.500 0.020 0.000 2.200 120 R HA -0.136 4.205 4.340 0.001 0.000 0.234 120 R C 2.040 178.455 176.300 0.191 0.000 1.127 120 R CA 2.507 58.685 56.100 0.131 0.000 0.989 120 R CB -1.768 28.561 30.300 0.048 0.000 0.869 120 R HN 0.873 nan 8.270 nan 0.000 0.459 121 T N -4.917 109.633 114.554 -0.007 0.000 2.985 121 T HA 0.321 4.672 4.350 0.001 0.000 0.266 121 T C 1.842 176.356 174.700 -0.310 0.000 1.076 121 T CA 1.318 63.381 62.100 -0.062 0.000 1.135 121 T CB 0.310 69.115 68.868 -0.106 0.000 0.890 121 T HN 1.426 nan 8.240 nan 0.000 0.480 122 G N 0.287 108.631 108.800 -0.760 0.000 2.192 122 G HA2 -0.137 3.823 3.960 0.001 0.000 0.193 122 G HA3 -0.137 3.823 3.960 0.001 0.000 0.193 122 G C -0.138 174.382 174.900 -0.633 0.000 0.999 122 G CA -0.345 43.922 45.100 -1.389 0.000 0.659 122 G HN 0.587 nan 8.290 nan 0.000 0.503 123 Q N 0.245 119.801 119.800 -0.406 0.000 2.222 123 Q HA 0.540 4.881 4.340 0.001 0.000 0.252 123 Q C 0.541 176.395 176.000 -0.244 0.000 0.926 123 Q CA -0.821 54.794 55.803 -0.313 0.000 0.899 123 Q CB 0.991 29.529 28.738 -0.333 0.000 1.250 123 Q HN 0.660 nan 8.270 nan 0.000 0.441 124 Y N -0.568 119.669 120.300 -0.106 0.000 2.394 124 Y HA 0.267 4.818 4.550 0.001 0.000 0.351 124 Y C -0.051 175.817 175.900 -0.054 0.000 1.272 124 Y CA -0.509 57.556 58.100 -0.057 0.000 1.508 124 Y CB 0.410 38.854 38.460 -0.026 0.000 1.369 124 Y HN 0.447 nan 8.280 nan 0.000 0.639 125 K N 2.631 123.207 120.400 0.294 0.000 2.292 125 K HA 0.418 4.739 4.320 0.001 0.000 0.257 125 K C -1.120 175.619 176.600 0.231 0.000 0.940 125 K CA -0.717 55.664 56.287 0.158 0.000 0.811 125 K CB 0.853 33.397 32.500 0.073 0.000 1.120 125 K HN 0.897 nan 8.250 nan 0.000 0.428 126 L N 3.922 125.226 121.223 0.134 0.000 2.601 126 L HA -0.072 4.268 4.340 0.001 0.000 0.277 126 L C 1.731 178.527 176.870 -0.123 0.000 1.219 126 L CA 0.356 55.205 54.840 0.016 0.000 0.915 126 L CB 0.440 42.445 42.059 -0.091 0.000 1.160 126 L HN 1.079 nan 8.230 nan 0.000 0.494 127 G N 1.608 110.292 108.800 -0.193 0.000 2.475 127 G HA2 -0.308 3.653 3.960 0.001 0.000 0.220 127 G HA3 -0.308 3.653 3.960 0.001 0.000 0.220 127 G C 1.561 176.020 174.900 -0.735 0.000 1.125 127 G CA 0.968 45.948 45.100 -0.201 0.000 0.755 127 G HN 0.768 nan 8.290 nan 0.000 0.565 128 S N -0.302 114.639 115.700 -1.266 0.000 2.474 128 S HA 0.140 4.611 4.470 0.001 0.000 0.235 128 S C 1.914 176.273 174.600 -0.402 0.000 0.997 128 S CA 1.666 59.128 58.200 -1.230 0.000 0.949 128 S CB -0.121 62.507 63.200 -0.954 0.000 0.766 128 S HN 0.608 nan 8.310 nan 0.000 0.517 129 K N 1.357 121.607 120.400 -0.249 0.000 2.397 129 K HA 0.336 4.656 4.320 0.001 0.000 0.202 129 K C 0.739 177.341 176.600 0.002 0.000 1.022 129 K CA 0.422 56.658 56.287 -0.085 0.000 1.141 129 K CB -0.613 31.843 32.500 -0.073 0.000 0.857 129 K HN 0.699 nan 8.250 nan 0.000 0.514 130 T N -3.013 111.575 114.554 0.058 0.000 2.934 130 T HA 0.716 5.067 4.350 0.001 0.000 0.283 130 T C 0.482 175.335 174.700 0.254 0.000 1.005 130 T CA -0.161 62.046 62.100 0.177 0.000 1.041 130 T CB 1.859 70.920 68.868 0.321 0.000 1.042 130 T HN 0.467 nan 8.240 nan 0.000 0.505 131 G N 0.690 109.616 108.800 0.209 0.000 2.704 131 G HA2 0.563 4.523 3.960 0.001 0.000 0.293 131 G HA3 0.563 4.523 3.960 0.001 0.000 0.293 131 G C -2.581 172.348 174.900 0.048 0.000 1.421 131 G CA -1.525 43.697 45.100 0.202 0.000 0.870 131 G HN 0.421 nan 8.290 nan 0.000 0.492 132 P HA -0.032 nan 4.420 nan 0.000 0.217 132 P C 1.686 178.925 177.300 -0.101 0.000 1.148 132 P CA 1.734 64.800 63.100 -0.056 0.000 0.828 132 P CB 0.351 32.110 31.700 0.098 0.000 0.783 133 G N -1.817 106.954 108.800 -0.048 0.000 3.088 133 G HA2 0.000 3.961 3.960 0.001 0.000 0.217 133 G HA3 0.000 3.961 3.960 0.001 0.000 0.217 133 G C 0.423 175.279 174.900 -0.074 0.000 1.159 133 G CA -0.087 44.981 45.100 -0.052 0.000 0.760 133 G HN 0.288 nan 8.290 nan 0.000 0.550 134 Q N -0.153 119.592 119.800 -0.091 0.000 2.394 134 Q HA 0.250 4.590 4.340 0.001 0.000 0.248 134 Q C 1.155 177.074 176.000 -0.135 0.000 0.992 134 Q CA -0.151 55.597 55.803 -0.092 0.000 0.888 134 Q CB 1.425 30.123 28.738 -0.066 0.000 1.257 134 Q HN 0.185 nan 8.270 nan 0.000 0.462 135 K N 1.145 121.465 120.400 -0.134 0.000 2.305 135 K HA -0.017 4.303 4.320 0.001 0.000 0.199 135 K C 1.468 177.938 176.600 -0.217 0.000 1.047 135 K CA 0.891 57.066 56.287 -0.187 0.000 0.976 135 K CB 0.068 32.471 32.500 -0.160 0.000 0.765 135 K HN 0.697 nan 8.250 nan 0.000 0.474 136 A N 1.420 124.146 122.820 -0.156 0.000 2.121 136 A HA -0.044 4.277 4.320 0.001 0.000 0.218 136 A C 1.834 179.329 177.584 -0.150 0.000 1.154 136 A CA 0.995 52.945 52.037 -0.144 0.000 0.679 136 A CB -0.572 18.393 19.000 -0.059 0.000 0.795 136 A HN 0.553 nan 8.150 nan 0.000 0.458 137 I N -3.456 117.037 120.570 -0.128 0.000 3.883 137 I HA 0.342 4.513 4.170 0.001 0.000 0.326 137 I C -0.354 175.762 176.117 -0.002 0.000 1.283 137 I CA -0.227 61.069 61.300 -0.005 0.000 1.161 137 I CB 0.051 37.964 38.000 -0.146 0.000 1.012 137 I HN -0.046 nan 8.210 nan 0.000 0.421 138 L N 2.120 123.203 121.223 -0.234 0.000 2.260 138 L HA 0.469 4.809 4.340 0.001 0.000 0.289 138 L C -0.979 175.745 176.870 -0.242 0.000 1.057 138 L CA -0.190 54.540 54.840 -0.183 0.000 0.811 138 L CB 0.560 42.365 42.059 -0.423 0.000 1.184 138 L HN 0.029 nan 8.230 nan 0.000 0.429 139 F N 3.511 123.604 119.950 0.238 0.000 2.561 139 F HA 0.559 5.087 4.527 0.001 0.000 0.321 139 F C -0.316 175.767 175.800 0.471 0.000 1.065 139 F CA -0.790 57.417 58.000 0.345 0.000 0.934 139 F CB 2.039 41.255 39.000 0.360 0.000 1.215 139 F HN 0.177 nan 8.300 nan 0.000 0.471 140 L N 5.790 127.416 121.223 0.672 0.000 2.342 140 L HA 0.576 4.916 4.340 0.001 0.000 0.276 140 L C -2.506 174.600 176.870 0.394 0.000 0.997 140 L CA -2.355 52.755 54.840 0.450 0.000 0.838 140 L CB 1.395 43.662 42.059 0.347 0.000 1.224 140 L HN 0.208 nan 8.230 nan 0.000 0.416 141 P HA 0.203 nan 4.420 nan 0.000 0.271 141 P C -1.071 176.339 177.300 0.183 0.000 1.220 141 P CA -0.051 63.198 63.100 0.248 0.000 0.768 141 P CB 0.905 32.733 31.700 0.213 0.000 0.848 142 M N 1.132 120.839 119.600 0.179 0.000 2.619 142 M HA 0.263 4.744 4.480 0.001 0.000 0.297 142 M C 0.551 176.889 176.300 0.064 0.000 1.229 142 M CA -0.915 54.456 55.300 0.119 0.000 0.860 142 M CB 2.449 35.147 32.600 0.163 0.000 1.741 142 M HN 0.224 nan 8.290 nan 0.000 0.462 143 S N 0.841 116.560 115.700 0.031 0.000 2.558 143 S HA 0.275 4.745 4.470 0.001 0.000 0.288 143 S C 0.709 175.291 174.600 -0.030 0.000 1.318 143 S CA 0.013 58.215 58.200 0.003 0.000 1.056 143 S CB 0.694 63.892 63.200 -0.003 0.000 0.853 143 S HN 0.729 nan 8.310 nan 0.000 0.505 144 A N 3.528 126.324 122.820 -0.039 0.000 2.412 144 A HA 0.548 4.869 4.320 0.001 0.000 0.253 144 A C 0.926 178.470 177.584 -0.067 0.000 1.334 144 A CA 0.831 52.827 52.037 -0.068 0.000 0.929 144 A CB -1.870 17.095 19.000 -0.059 0.000 0.983 144 A HN 1.868 nan 8.150 nan 0.000 0.508 145 K N 0.000 120.368 120.400 -0.054 0.000 2.780 145 K HA 0.000 4.321 4.320 0.001 0.000 0.191 145 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 145 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543