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_B 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 0.000 175.293 175.328 -0.059 0.000 0.993 16 H CA 0.000 56.015 56.048 -0.054 0.000 1.023 16 H CB 0.000 29.679 29.762 -0.139 0.000 1.292 17 F N 1.809 121.778 119.950 0.033 0.000 2.250 17 F HA -0.095 4.432 4.527 -0.000 0.000 0.301 17 F C 1.991 177.815 175.800 0.039 0.000 1.077 17 F CA 1.734 59.758 58.000 0.041 0.000 1.348 17 F CB -0.099 38.928 39.000 0.045 0.000 1.040 17 F HN 0.590 nan 8.300 nan 0.000 0.509 18 K N -0.010 120.021 120.400 -0.615 0.000 2.432 18 K HA 0.032 4.352 4.320 -0.000 0.000 0.196 18 K C -0.390 176.129 176.600 -0.135 0.000 1.038 18 K CA 0.366 56.466 56.287 -0.311 0.000 0.986 18 K CB -0.535 31.694 32.500 -0.451 0.000 0.782 18 K HN 0.182 nan 8.250 nan 0.000 0.485 19 D N 3.480 123.808 120.400 -0.120 0.000 2.341 19 D HA 0.158 4.798 4.640 -0.000 0.000 0.245 19 D C -2.121 174.169 176.300 -0.017 0.000 1.106 19 D CA -1.904 52.059 54.000 -0.062 0.000 0.905 19 D CB 0.758 41.526 40.800 -0.054 0.000 1.202 19 D HN 0.053 nan 8.370 nan 0.000 0.426 20 P HA 0.137 nan 4.420 nan 0.000 0.271 20 P C -0.692 176.610 177.300 0.003 0.000 1.233 20 P CA -0.205 62.889 63.100 -0.010 0.000 0.789 20 P CB 1.066 32.750 31.700 -0.026 0.000 0.951 21 K N 0.398 120.805 120.400 0.012 0.000 2.522 21 K HA 0.541 4.861 4.320 -0.000 0.000 0.275 21 K C -0.303 176.322 176.600 0.043 0.000 1.006 21 K CA -0.904 55.406 56.287 0.038 0.000 0.890 21 K CB 2.117 34.662 32.500 0.075 0.000 1.475 21 K HN 0.290 nan 8.250 nan 0.000 0.441 22 R N 0.801 121.356 120.500 0.092 0.000 2.532 22 R HA 0.486 4.826 4.340 -0.000 0.000 0.295 22 R C -0.759 175.721 176.300 0.300 0.000 0.968 22 R CA -0.811 55.384 56.100 0.158 0.000 0.916 22 R CB 0.981 31.340 30.300 0.099 0.000 1.124 22 R HN 0.346 nan 8.270 nan 0.000 0.463 23 L N 3.613 125.040 121.223 0.340 0.000 2.295 23 L HA 0.314 4.654 4.340 -0.000 0.000 0.281 23 L C -0.945 176.257 176.870 0.554 0.000 1.018 23 L CA -0.839 54.226 54.840 0.374 0.000 0.841 23 L CB 0.695 42.819 42.059 0.109 0.000 1.218 23 L HN 0.553 nan 8.230 nan 0.000 0.424 24 Y N 3.907 124.425 120.300 0.364 0.000 2.336 24 Y HA 0.212 4.762 4.550 -0.000 0.000 0.335 24 Y C 0.020 175.958 175.900 0.063 0.000 1.046 24 Y CA -0.420 57.694 58.100 0.023 0.000 1.198 24 Y CB 1.100 39.488 38.460 -0.119 0.000 1.182 24 Y HN 0.587 nan 8.280 nan 0.000 0.502 25 C N 8.737 127.752 119.300 -0.476 0.000 2.325 25 C HA 0.230 4.690 4.460 -0.000 0.000 0.347 25 C C 1.722 176.291 174.990 -0.702 0.000 1.263 25 C CA -0.658 57.929 59.018 -0.717 0.000 1.806 25 C CB -0.655 26.685 27.740 -0.667 0.000 2.405 25 C HN 1.163 nan 8.230 nan 0.000 0.537 26 K N 4.225 124.356 120.400 -0.448 0.000 2.152 26 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 26 K C 0.921 177.342 176.600 -0.298 0.000 1.048 26 K CA 1.206 57.330 56.287 -0.271 0.000 0.933 26 K CB -0.201 32.015 32.500 -0.473 0.000 0.721 26 K HN 0.847 nan 8.250 nan 0.000 0.447 27 N N -0.404 118.097 118.700 -0.331 0.000 2.400 27 N HA -0.011 4.729 4.740 -0.000 0.000 0.267 27 N C 0.257 175.695 175.510 -0.121 0.000 1.208 27 N CA 0.445 53.375 53.050 -0.199 0.000 0.951 27 N CB 0.314 38.698 38.487 -0.171 0.000 1.227 27 N HN 0.453 nan 8.380 nan 0.000 0.488 28 G N 2.650 111.364 108.800 -0.143 0.000 2.267 28 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 28 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 28 G C 0.704 175.249 174.900 -0.592 0.000 0.998 28 G CA 0.097 45.062 45.100 -0.224 0.000 0.620 28 G HN 1.302 nan 8.290 nan 0.000 0.529 29 G N -1.085 107.336 108.800 -0.632 0.000 2.212 29 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.255 29 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.255 29 G C 0.099 174.373 174.900 -1.043 0.000 1.062 29 G CA 0.391 44.902 45.100 -0.980 0.000 0.815 29 G HN 1.263 nan 8.290 nan 0.000 0.497 30 F N -0.831 118.723 119.950 -0.660 0.000 2.397 30 F HA 0.743 5.270 4.527 -0.000 0.000 0.331 30 F C 0.632 176.164 175.800 -0.447 0.000 1.090 30 F CA -1.125 56.638 58.000 -0.394 0.000 1.065 30 F CB 0.986 39.882 39.000 -0.173 0.000 1.184 30 F HN 0.001 nan 8.300 nan 0.000 0.499 31 F N 2.852 122.903 119.950 0.168 0.000 2.411 31 F HA 0.329 4.856 4.527 -0.000 0.000 0.350 31 F C 0.049 175.938 175.800 0.147 0.000 1.114 31 F CA -0.813 57.284 58.000 0.161 0.000 1.135 31 F CB 0.917 40.001 39.000 0.140 0.000 1.120 31 F HN 0.168 nan 8.300 nan 0.000 0.495 32 L N 5.164 126.578 121.223 0.318 0.000 2.559 32 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 32 L C 0.090 177.012 176.870 0.086 0.000 1.205 32 L CA 0.552 55.492 54.840 0.166 0.000 0.907 32 L CB -0.049 42.036 42.059 0.044 0.000 1.153 32 L HN 0.681 nan 8.230 nan 0.000 0.490 33 R N 5.555 126.064 120.500 0.014 0.000 2.534 33 R HA 0.613 4.953 4.340 -0.000 0.000 0.301 33 R C -1.368 174.828 176.300 -0.174 0.000 0.961 33 R CA -0.656 55.386 56.100 -0.096 0.000 0.871 33 R CB 0.999 31.209 30.300 -0.149 0.000 1.170 33 R HN 0.748 nan 8.270 nan 0.000 0.446 34 I N 5.267 125.722 120.570 -0.191 0.000 2.390 34 I HA 0.263 4.433 4.170 -0.000 0.000 0.283 34 I C -0.036 175.988 176.117 -0.155 0.000 1.016 34 I CA -0.823 60.391 61.300 -0.145 0.000 1.151 34 I CB 1.025 38.964 38.000 -0.102 0.000 1.293 34 I HN 0.546 nan 8.210 nan 0.000 0.458 35 H N 6.718 125.785 119.070 -0.005 0.000 2.690 35 H HA 0.098 4.654 4.556 -0.000 0.000 0.365 35 H C -1.579 173.742 175.328 -0.012 0.000 1.142 35 H CA -1.398 54.648 56.048 -0.003 0.000 1.417 35 H CB 0.801 30.568 29.762 0.007 0.000 1.446 35 H HN 0.325 nan 8.280 nan 0.000 0.599 36 P HA -0.149 nan 4.420 nan 0.000 0.218 36 P C 0.926 178.255 177.300 0.048 0.000 1.148 36 P CA 1.525 64.658 63.100 0.056 0.000 0.822 36 P CB 0.214 31.942 31.700 0.046 0.000 0.784 37 D N -2.221 118.217 120.400 0.063 0.000 2.328 37 D HA 0.065 4.705 4.640 -0.000 0.000 0.226 37 D C 1.256 177.582 176.300 0.043 0.000 1.066 37 D CA 0.648 54.669 54.000 0.036 0.000 0.861 37 D CB -0.544 40.263 40.800 0.011 0.000 0.912 37 D HN 0.226 nan 8.370 nan 0.000 0.521 38 G N 0.950 109.788 108.800 0.065 0.000 2.175 38 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.244 38 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.244 38 G C 0.263 175.209 174.900 0.077 0.000 0.982 38 G CA -0.288 44.845 45.100 0.055 0.000 0.641 38 G HN 0.393 nan 8.290 nan 0.000 0.527 39 R N -0.365 120.213 120.500 0.130 0.000 2.490 39 R HA 0.557 4.897 4.340 -0.000 0.000 0.278 39 R C -0.250 176.192 176.300 0.236 0.000 1.069 39 R CA -0.269 55.932 56.100 0.169 0.000 1.080 39 R CB 1.543 31.916 30.300 0.123 0.000 1.030 39 R HN 0.083 nan 8.270 nan 0.000 0.491 40 V N 3.561 123.594 119.914 0.199 0.000 2.487 40 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 40 V C -0.486 175.748 176.094 0.232 0.000 1.028 40 V CA -0.512 61.876 62.300 0.146 0.000 0.860 40 V CB 1.503 33.334 31.823 0.013 0.000 0.991 40 V HN 0.973 nan 8.190 nan 0.000 0.427 41 D N 3.162 123.647 120.400 0.142 0.000 2.946 41 D HA 0.647 5.287 4.640 -0.000 0.000 0.337 41 D C -0.242 176.079 176.300 0.034 0.000 1.332 41 D CA -0.296 53.765 54.000 0.102 0.000 0.935 41 D CB 1.574 42.436 40.800 0.103 0.000 1.440 41 D HN 0.693 nan 8.370 nan 0.000 0.540 42 G N -1.409 107.361 108.800 -0.050 0.000 2.533 42 G HA2 0.703 4.663 3.960 -0.000 0.000 0.304 42 G HA3 0.703 4.663 3.960 -0.000 0.000 0.304 42 G C -0.794 174.159 174.900 0.088 0.000 1.263 42 G CA -0.606 44.494 45.100 0.001 0.000 0.964 42 G HN 1.102 nan 8.290 nan 0.000 0.479 43 V N -1.205 118.911 119.914 0.336 0.000 3.087 43 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 43 V C 0.470 176.839 176.094 0.458 0.000 1.187 43 V CA -1.175 61.373 62.300 0.413 0.000 0.999 43 V CB 1.970 33.936 31.823 0.238 0.000 1.049 43 V HN 0.762 nan 8.190 nan 0.000 0.431 44 R N -0.502 120.197 120.500 0.332 0.000 2.254 44 R HA 0.191 4.531 4.340 -0.000 0.000 0.195 44 R C 0.302 176.782 176.300 0.300 0.000 0.957 44 R CA 0.052 56.285 56.100 0.220 0.000 1.024 44 R CB 0.315 30.610 30.300 -0.009 0.000 0.952 44 R HN 0.828 nan 8.270 nan 0.000 0.484 45 E N 2.147 122.478 120.200 0.217 0.000 2.081 45 E HA 0.004 4.354 4.350 -0.000 0.000 0.270 45 E C 0.878 177.520 176.600 0.069 0.000 1.180 45 E CA 0.229 56.709 56.400 0.134 0.000 0.926 45 E CB 0.808 30.561 29.700 0.088 0.000 1.035 45 E HN 0.167 nan 8.360 nan 0.000 0.418 46 K N 2.727 123.139 120.400 0.019 0.000 2.442 46 K HA -0.127 4.193 4.320 -0.000 0.000 0.199 46 K C 1.944 178.438 176.600 -0.177 0.000 1.044 46 K CA 1.538 57.693 56.287 -0.221 0.000 0.941 46 K CB -0.384 32.031 32.500 -0.140 0.000 0.759 46 K HN 0.400 nan 8.250 nan 0.000 0.472 47 S N 0.494 116.150 115.700 -0.074 0.000 2.528 47 S HA -0.010 4.460 4.470 -0.000 0.000 0.219 47 S C 0.387 174.957 174.600 -0.050 0.000 0.985 47 S CA -0.162 58.004 58.200 -0.057 0.000 0.914 47 S CB -0.254 62.932 63.200 -0.023 0.000 0.776 47 S HN 0.668 nan 8.310 nan 0.000 0.526 48 D N 2.804 123.179 120.400 -0.041 0.000 2.531 48 D HA 0.018 4.658 4.640 -0.000 0.000 0.239 48 D C -1.361 174.909 176.300 -0.050 0.000 1.144 48 D CA -1.263 52.722 54.000 -0.025 0.000 0.869 48 D CB 1.416 42.216 40.800 0.000 0.000 1.160 48 D HN 0.203 nan 8.370 nan 0.000 0.484 49 P HA -0.080 nan 4.420 nan 0.000 0.237 49 P C 0.796 178.064 177.300 -0.054 0.000 1.178 49 P CA 1.091 64.165 63.100 -0.044 0.000 0.766 49 P CB -0.140 31.544 31.700 -0.027 0.000 0.876 50 H N 0.168 119.200 119.070 -0.062 0.000 2.517 50 H HA 0.382 4.938 4.556 -0.000 0.000 0.282 50 H C 1.595 176.864 175.328 -0.097 0.000 1.023 50 H CA 0.271 56.264 56.048 -0.091 0.000 1.169 50 H CB -0.932 28.747 29.762 -0.139 0.000 1.454 50 H HN 0.340 nan 8.280 nan 0.000 0.556 51 I N -4.323 116.203 120.570 -0.074 0.000 4.082 51 I HA 0.448 4.618 4.170 -0.000 0.000 0.337 51 I C 0.910 176.996 176.117 -0.053 0.000 1.352 51 I CA 0.064 61.337 61.300 -0.046 0.000 1.097 51 I CB 0.323 38.309 38.000 -0.024 0.000 1.048 51 I HN 0.223 nan 8.210 nan 0.000 0.393 52 K N 2.922 123.281 120.400 -0.069 0.000 2.338 52 K HA 0.651 4.971 4.320 -0.000 0.000 0.290 52 K C -0.763 175.800 176.600 -0.061 0.000 1.069 52 K CA 0.020 56.270 56.287 -0.062 0.000 0.941 52 K CB -0.284 32.178 32.500 -0.064 0.000 1.023 52 K HN 0.419 nan 8.250 nan 0.000 0.477 53 L N 0.989 122.182 121.223 -0.050 0.000 2.322 53 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 53 L C -0.082 176.760 176.870 -0.047 0.000 1.012 53 L CA -1.394 53.408 54.840 -0.064 0.000 0.815 53 L CB 2.361 44.374 42.059 -0.077 0.000 1.295 53 L HN 0.719 nan 8.230 nan 0.000 0.438 54 Q N 1.876 121.644 119.800 -0.053 0.000 2.320 54 Q HA 0.512 4.852 4.340 -0.000 0.000 0.268 54 Q C -1.528 174.478 176.000 0.010 0.000 1.023 54 Q CA -0.152 55.640 55.803 -0.019 0.000 0.744 54 Q CB 1.333 30.054 28.738 -0.028 0.000 1.246 54 Q HN 0.460 nan 8.270 nan 0.000 0.462 55 L N 2.630 123.878 121.223 0.042 0.000 2.399 55 L HA 0.643 4.983 4.340 -0.000 0.000 0.266 55 L C -0.287 176.660 176.870 0.128 0.000 1.114 55 L CA -0.837 54.050 54.840 0.078 0.000 0.804 55 L CB 1.391 43.507 42.059 0.094 0.000 1.146 55 L HN 0.608 nan 8.230 nan 0.000 0.451 56 Q N 1.746 121.638 119.800 0.154 0.000 2.281 56 Q HA 0.533 4.872 4.340 -0.000 0.000 0.263 56 Q C -1.254 174.846 176.000 0.167 0.000 0.989 56 Q CA -0.349 55.554 55.803 0.166 0.000 0.852 56 Q CB 2.062 30.902 28.738 0.170 0.000 1.337 56 Q HN 0.701 nan 8.270 nan 0.000 0.418 57 A N 2.737 125.636 122.820 0.131 0.000 2.401 57 A HA 0.423 4.743 4.320 -0.000 0.000 0.259 57 A C 0.432 178.048 177.584 0.053 0.000 1.103 57 A CA -0.032 52.059 52.037 0.089 0.000 0.789 57 A CB 0.681 19.708 19.000 0.045 0.000 1.035 57 A HN 0.869 nan 8.150 nan 0.000 0.491 58 E N 0.788 120.986 120.200 -0.003 0.000 2.290 58 E HA 0.111 4.461 4.350 -0.000 0.000 0.197 58 E C 0.450 176.959 176.600 -0.152 0.000 0.948 58 E CA 1.262 57.591 56.400 -0.118 0.000 0.895 58 E CB 0.240 29.711 29.700 -0.382 0.000 0.865 58 E HN 0.866 nan 8.360 nan 0.000 0.486 59 E N -1.671 118.452 120.200 -0.128 0.000 2.439 59 E HA 0.256 4.606 4.350 -0.000 0.000 0.279 59 E C -0.944 175.625 176.600 -0.053 0.000 1.077 59 E CA -1.029 55.310 56.400 -0.101 0.000 0.849 59 E CB 0.421 30.038 29.700 -0.139 0.000 1.408 59 E HN -0.074 nan 8.360 nan 0.000 0.457 60 R N 0.206 120.689 120.500 -0.027 0.000 2.501 60 R HA 0.112 4.451 4.340 -0.000 0.000 0.319 60 R C 0.870 177.198 176.300 0.047 0.000 0.913 60 R CA 1.976 58.079 56.100 0.006 0.000 1.104 60 R CB -0.694 29.612 30.300 0.011 0.000 0.901 60 R HN 0.925 nan 8.270 nan 0.000 0.407 61 G N 2.493 111.331 108.800 0.063 0.000 2.168 61 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 61 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 61 G C -0.215 174.766 174.900 0.134 0.000 0.977 61 G CA 0.300 45.476 45.100 0.127 0.000 0.659 61 G HN 0.526 nan 8.290 nan 0.000 0.533 62 V N 0.750 120.679 119.914 0.026 0.000 2.487 62 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 62 V C 0.524 176.658 176.094 0.065 0.000 1.028 62 V CA -0.296 61.968 62.300 -0.059 0.000 0.860 62 V CB 1.682 33.331 31.823 -0.290 0.000 0.991 62 V HN 1.145 nan 8.190 nan 0.000 0.427 63 V N 1.810 121.841 119.914 0.194 0.000 3.126 63 V HA 0.994 5.114 4.120 -0.000 0.000 0.314 63 V C -0.206 176.106 176.094 0.363 0.000 1.138 63 V CA -0.580 61.879 62.300 0.264 0.000 1.034 63 V CB 2.325 34.304 31.823 0.259 0.000 1.075 63 V HN 0.962 nan 8.190 nan 0.000 0.442 64 S N 1.644 117.528 115.700 0.306 0.000 2.532 64 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 64 S C -0.774 173.931 174.600 0.175 0.000 1.083 64 S CA -0.722 57.609 58.200 0.219 0.000 1.025 64 S CB 1.373 64.660 63.200 0.145 0.000 1.056 64 S HN 0.842 nan 8.310 nan 0.000 0.494 65 I N 2.050 122.697 120.570 0.128 0.000 2.382 65 I HA 0.452 4.622 4.170 -0.000 0.000 0.286 65 I C -0.213 175.895 176.117 -0.014 0.000 1.002 65 I CA -0.452 60.841 61.300 -0.011 0.000 1.135 65 I CB 1.713 39.594 38.000 -0.199 0.000 1.288 65 I HN 0.653 nan 8.210 nan 0.000 0.448 66 K N 5.013 125.366 120.400 -0.078 0.000 2.274 66 K HA 0.571 4.891 4.320 -0.000 0.000 0.262 66 K C -0.007 176.470 176.600 -0.204 0.000 0.961 66 K CA -0.570 55.571 56.287 -0.244 0.000 0.833 66 K CB 1.764 33.997 32.500 -0.444 0.000 1.102 66 K HN 0.761 nan 8.250 nan 0.000 0.436 67 G N 2.887 111.563 108.800 -0.206 0.000 2.360 67 G HA2 0.133 4.093 3.960 -0.000 0.000 0.279 67 G HA3 0.133 4.093 3.960 -0.000 0.000 0.279 67 G C 0.958 175.767 174.900 -0.153 0.000 1.189 67 G CA -0.596 44.413 45.100 -0.151 0.000 0.941 67 G HN 0.499 nan 8.290 nan 0.000 0.445 68 V N 3.159 123.002 119.914 -0.119 0.000 2.255 68 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 68 V C 2.970 179.012 176.094 -0.087 0.000 1.051 68 V CA 2.511 64.750 62.300 -0.102 0.000 1.018 68 V CB -0.715 31.063 31.823 -0.075 0.000 0.641 68 V HN 0.659 nan 8.190 nan 0.000 0.445 69 S N -0.010 115.646 115.700 -0.073 0.000 2.343 69 S HA -0.139 4.331 4.470 -0.000 0.000 0.219 69 S C 2.157 176.725 174.600 -0.053 0.000 1.033 69 S CA 1.476 59.643 58.200 -0.055 0.000 1.014 69 S CB -0.561 62.612 63.200 -0.044 0.000 0.915 69 S HN 0.647 nan 8.310 nan 0.000 0.435 70 A N 1.271 124.056 122.820 -0.059 0.000 2.125 70 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 70 A C 1.055 178.597 177.584 -0.071 0.000 1.156 70 A CA 1.296 53.304 52.037 -0.048 0.000 0.671 70 A CB -0.735 18.240 19.000 -0.041 0.000 0.794 70 A HN 0.617 nan 8.150 nan 0.000 0.459 71 N N -1.408 117.225 118.700 -0.111 0.000 2.727 71 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 71 N C -0.316 175.082 175.510 -0.187 0.000 1.048 71 N CA 1.228 54.189 53.050 -0.148 0.000 0.714 71 N CB -1.198 37.238 38.487 -0.085 0.000 0.959 71 N HN 0.716 nan 8.380 nan 0.000 0.544 72 R N -0.328 120.037 120.500 -0.225 0.000 2.854 72 R HA 0.477 4.817 4.340 -0.000 0.000 0.271 72 R C -1.001 175.116 176.300 -0.305 0.000 0.994 72 R CA -0.696 55.294 56.100 -0.183 0.000 0.945 72 R CB 0.997 31.262 30.300 -0.059 0.000 1.194 72 R HN 0.102 nan 8.270 nan 0.000 0.476 73 Y N 0.926 121.191 120.300 -0.057 0.000 2.341 73 Y HA 0.291 4.841 4.550 -0.000 0.000 0.337 73 Y C 0.135 175.996 175.900 -0.066 0.000 1.014 73 Y CA -0.912 57.143 58.100 -0.075 0.000 1.111 73 Y CB 1.187 39.578 38.460 -0.115 0.000 1.194 73 Y HN 0.350 nan 8.280 nan 0.000 0.462 74 L N 3.333 124.604 121.223 0.080 0.000 2.485 74 L HA 0.501 4.840 4.340 -0.000 0.000 0.275 74 L C -0.177 176.786 176.870 0.154 0.000 1.207 74 L CA 0.491 55.359 54.840 0.046 0.000 0.855 74 L CB -0.030 41.991 42.059 -0.064 0.000 1.114 74 L HN 0.770 nan 8.230 nan 0.000 0.485 75 A N 6.252 129.145 122.820 0.123 0.000 2.594 75 A HA 0.657 4.977 4.320 -0.000 0.000 0.295 75 A C -1.182 176.470 177.584 0.114 0.000 1.071 75 A CA -0.668 51.444 52.037 0.125 0.000 0.685 75 A CB 1.338 20.333 19.000 -0.009 0.000 1.285 75 A HN 0.753 nan 8.150 nan 0.000 0.405 76 M N 1.857 121.523 119.600 0.110 0.000 2.181 76 M HA 0.588 5.068 4.480 -0.000 0.000 0.323 76 M C 0.149 176.451 176.300 0.004 0.000 1.004 76 M CA -0.445 54.895 55.300 0.066 0.000 0.941 76 M CB 1.152 33.854 32.600 0.170 0.000 1.579 76 M HN 1.010 nan 8.290 nan 0.000 0.427 77 K N 2.176 122.570 120.400 -0.010 0.000 2.118 77 K HA 0.530 4.850 4.320 -0.000 0.000 0.240 77 K C 0.879 177.483 176.600 0.006 0.000 1.035 77 K CA 0.548 56.831 56.287 -0.007 0.000 0.899 77 K CB -0.496 32.002 32.500 -0.004 0.000 1.085 77 K HN 0.876 nan 8.250 nan 0.000 0.498 78 E N 0.702 120.906 120.200 0.006 0.000 2.160 78 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 78 E C 1.348 177.963 176.600 0.025 0.000 0.991 78 E CA 1.828 58.236 56.400 0.013 0.000 0.810 78 E CB -0.655 29.051 29.700 0.009 0.000 0.742 78 E HN 0.811 nan 8.360 nan 0.000 0.466 79 D N -2.166 118.253 120.400 0.031 0.000 2.340 79 D HA 0.265 4.905 4.640 -0.000 0.000 0.220 79 D C 1.362 177.699 176.300 0.060 0.000 1.039 79 D CA 0.761 54.787 54.000 0.044 0.000 0.866 79 D CB -0.038 40.790 40.800 0.046 0.000 0.913 79 D HN 0.825 nan 8.370 nan 0.000 0.523 80 G N -1.016 107.816 108.800 0.054 0.000 2.141 80 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 80 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 80 G C 0.560 175.495 174.900 0.060 0.000 0.982 80 G CA 0.222 45.364 45.100 0.069 0.000 0.662 80 G HN 0.796 nan 8.290 nan 0.000 0.527 81 R N -0.201 120.315 120.500 0.027 0.000 2.500 81 R HA 0.868 5.208 4.340 -0.000 0.000 0.275 81 R C 0.205 176.331 176.300 -0.290 0.000 1.051 81 R CA -0.004 56.062 56.100 -0.057 0.000 1.088 81 R CB 0.574 30.917 30.300 0.072 0.000 1.063 81 R HN 0.639 nan 8.270 nan 0.000 0.511 82 L N 2.367 123.112 121.223 -0.796 0.000 2.325 82 L HA 0.814 5.154 4.340 -0.000 0.000 0.278 82 L C -0.527 176.135 176.870 -0.346 0.000 1.023 82 L CA -0.979 53.522 54.840 -0.564 0.000 0.811 82 L CB 1.399 43.044 42.059 -0.690 0.000 1.249 82 L HN 0.874 nan 8.230 nan 0.000 0.431 83 L N 1.254 122.387 121.223 -0.150 0.000 2.720 83 L HA 0.953 5.293 4.340 -0.000 0.000 0.261 83 L C -1.160 175.695 176.870 -0.025 0.000 1.046 83 L CA -0.683 54.124 54.840 -0.056 0.000 0.886 83 L CB 1.961 44.005 42.059 -0.024 0.000 1.493 83 L HN 0.477 nan 8.230 nan 0.000 0.407 84 A N 0.770 123.590 122.820 -0.000 0.000 2.304 84 A HA 0.790 5.110 4.320 -0.000 0.000 0.314 84 A C -0.389 177.211 177.584 0.026 0.000 1.187 84 A CA -0.274 51.769 52.037 0.010 0.000 0.810 84 A CB 1.155 20.151 19.000 -0.006 0.000 1.183 84 A HN 0.847 nan 8.150 nan 0.000 0.487 85 S N 1.603 117.334 115.700 0.052 0.000 2.554 85 S HA 0.525 4.995 4.470 -0.000 0.000 0.278 85 S C 1.506 176.176 174.600 0.115 0.000 1.242 85 S CA 0.267 58.504 58.200 0.062 0.000 1.051 85 S CB 1.161 64.381 63.200 0.033 0.000 0.986 85 S HN 1.122 nan 8.310 nan 0.000 0.502 86 K N 2.366 122.814 120.400 0.080 0.000 2.057 86 K HA 0.063 4.382 4.320 -0.000 0.000 0.206 86 K C 1.092 177.790 176.600 0.163 0.000 1.050 86 K CA 1.671 58.013 56.287 0.092 0.000 0.935 86 K CB -0.972 31.558 32.500 0.049 0.000 0.715 86 K HN 0.974 nan 8.250 nan 0.000 0.439 87 S N -0.737 115.024 115.700 0.101 0.000 2.532 87 S HA 0.585 5.055 4.470 -0.000 0.000 0.301 87 S C -0.142 174.402 174.600 -0.093 0.000 1.083 87 S CA -0.662 57.563 58.200 0.042 0.000 1.025 87 S CB 1.813 65.016 63.200 0.004 0.000 1.056 87 S HN 0.206 nan 8.310 nan 0.000 0.494 88 V N 2.557 122.281 119.914 -0.316 0.000 2.529 88 V HA 0.412 4.532 4.120 -0.000 0.000 0.292 88 V C 0.938 176.867 176.094 -0.275 0.000 1.028 88 V CA 0.300 62.293 62.300 -0.512 0.000 1.074 88 V CB 0.375 31.813 31.823 -0.642 0.000 0.958 88 V HN 1.078 nan 8.190 nan 0.000 0.481 89 T N 1.560 115.942 114.554 -0.287 0.000 2.888 89 T HA 0.274 4.624 4.350 -0.000 0.000 0.288 89 T C 0.776 175.373 174.700 -0.172 0.000 1.063 89 T CA -0.191 61.811 62.100 -0.163 0.000 1.010 89 T CB 1.735 70.531 68.868 -0.120 0.000 1.214 89 T HN 0.823 nan 8.240 nan 0.000 0.533 90 D N 0.059 120.428 120.400 -0.052 0.000 2.378 90 D HA 0.046 4.686 4.640 -0.000 0.000 0.227 90 D C 1.136 177.378 176.300 -0.097 0.000 1.012 90 D CA 1.072 55.087 54.000 0.025 0.000 0.905 90 D CB -0.227 40.588 40.800 0.024 0.000 0.895 90 D HN 0.771 nan 8.370 nan 0.000 0.532 91 E N -0.129 119.956 120.200 -0.192 0.000 2.444 91 E HA 0.216 4.566 4.350 -0.000 0.000 0.191 91 E C 1.393 177.753 176.600 -0.400 0.000 1.041 91 E CA -0.061 56.195 56.400 -0.240 0.000 0.883 91 E CB -1.014 28.604 29.700 -0.136 0.000 1.024 91 E HN 0.451 nan 8.360 nan 0.000 0.470 92 C N 0.145 119.100 119.300 -0.575 0.000 2.974 92 C HA 0.527 4.987 4.460 -0.000 0.000 0.282 92 C C -0.105 174.302 174.990 -0.971 0.000 1.292 92 C CA -0.695 57.915 59.018 -0.680 0.000 1.710 92 C CB -1.652 25.667 27.740 -0.701 0.000 2.036 92 C HN 0.540 nan 8.230 nan 0.000 0.629 93 F N 0.506 120.062 119.950 -0.657 0.000 2.495 93 F HA 0.669 5.196 4.527 -0.000 0.000 0.327 93 F C -0.270 175.002 175.800 -0.879 0.000 1.103 93 F CA -1.168 56.502 58.000 -0.550 0.000 0.949 93 F CB 0.734 39.512 39.000 -0.371 0.000 1.142 93 F HN -0.042 nan 8.300 nan 0.000 0.457 94 F N 1.853 121.849 119.950 0.076 0.000 2.569 94 F HA 0.479 5.006 4.527 -0.000 0.000 0.312 94 F C -0.688 175.138 175.800 0.043 0.000 1.109 94 F CA -1.192 56.842 58.000 0.057 0.000 0.919 94 F CB 1.337 40.437 39.000 0.166 0.000 1.211 94 F HN 0.186 nan 8.300 nan 0.000 0.446 95 F N 1.749 121.852 119.950 0.254 0.000 2.506 95 F HA 0.148 4.675 4.527 -0.000 0.000 0.371 95 F C 0.647 176.533 175.800 0.144 0.000 1.078 95 F CA 0.036 58.125 58.000 0.148 0.000 1.195 95 F CB 0.490 39.527 39.000 0.061 0.000 1.099 95 F HN 0.450 nan 8.300 nan 0.000 0.548 96 E N 4.219 124.587 120.200 0.280 0.000 2.174 96 E HA 0.437 4.787 4.350 -0.000 0.000 0.282 96 E C -0.801 175.822 176.600 0.038 0.000 0.992 96 E CA -0.992 55.445 56.400 0.063 0.000 0.803 96 E CB 0.969 30.776 29.700 0.179 0.000 1.090 96 E HN 0.566 nan 8.360 nan 0.000 0.396 97 R N 4.167 124.629 120.500 -0.064 0.000 2.574 97 R HA 0.306 4.646 4.340 -0.000 0.000 0.288 97 R C -2.021 174.273 176.300 -0.011 0.000 1.004 97 R CA -0.770 55.332 56.100 0.002 0.000 0.895 97 R CB 1.072 31.398 30.300 0.044 0.000 1.191 97 R HN 0.470 nan 8.270 nan 0.000 0.444 98 L N 4.024 125.258 121.223 0.018 0.000 2.268 98 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 98 L C -0.498 176.397 176.870 0.041 0.000 1.064 98 L CA 0.149 55.008 54.840 0.032 0.000 0.824 98 L CB 0.636 42.713 42.059 0.031 0.000 1.202 98 L HN 0.649 nan 8.230 nan 0.000 0.433 99 E N 2.085 122.322 120.200 0.061 0.000 2.371 99 E HA 0.107 4.457 4.350 -0.000 0.000 0.257 99 E C 1.206 177.838 176.600 0.054 0.000 1.134 99 E CA 0.565 57.002 56.400 0.062 0.000 0.919 99 E CB 0.880 30.629 29.700 0.081 0.000 1.025 99 E HN 0.723 nan 8.360 nan 0.000 0.438 100 S N 1.049 116.775 115.700 0.044 0.000 2.440 100 S HA -0.226 4.244 4.470 -0.000 0.000 0.238 100 S C 1.037 175.662 174.600 0.041 0.000 1.010 100 S CA 1.415 59.635 58.200 0.033 0.000 0.972 100 S CB -0.398 62.818 63.200 0.026 0.000 0.774 100 S HN 0.545 nan 8.310 nan 0.000 0.501 101 N N 1.427 120.173 118.700 0.075 0.000 2.461 101 N HA 0.066 4.806 4.740 -0.000 0.000 0.188 101 N C 0.136 175.687 175.510 0.068 0.000 1.134 101 N CA 0.422 53.538 53.050 0.111 0.000 0.878 101 N CB -0.679 37.928 38.487 0.200 0.000 0.972 101 N HN 0.286 nan 8.380 nan 0.000 0.456 102 N N -1.913 116.801 118.700 0.023 0.000 2.901 102 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 102 N C -1.400 174.018 175.510 -0.154 0.000 1.044 102 N CA 0.667 53.673 53.050 -0.074 0.000 0.847 102 N CB -1.582 36.819 38.487 -0.143 0.000 1.127 102 N HN 0.449 nan 8.380 nan 0.000 0.562 103 Y N 0.270 120.593 120.300 0.038 0.000 2.534 103 Y HA 0.538 5.088 4.550 -0.000 0.000 0.329 103 Y C 0.962 176.900 175.900 0.065 0.000 1.154 103 Y CA -0.716 57.423 58.100 0.065 0.000 1.192 103 Y CB 0.973 39.465 38.460 0.054 0.000 1.275 103 Y HN -0.120 nan 8.280 nan 0.000 0.491 104 N N -0.083 118.792 118.700 0.293 0.000 2.466 104 N HA 0.513 5.253 4.740 -0.000 0.000 0.294 104 N C -0.965 174.599 175.510 0.089 0.000 1.129 104 N CA -0.533 52.586 53.050 0.114 0.000 0.931 104 N CB 1.562 40.099 38.487 0.082 0.000 1.193 104 N HN 0.635 nan 8.380 nan 0.000 0.500 105 T N -1.854 112.623 114.554 -0.127 0.000 2.900 105 T HA 0.595 4.945 4.350 -0.000 0.000 0.295 105 T C -1.307 173.191 174.700 -0.338 0.000 1.044 105 T CA -0.618 61.488 62.100 0.010 0.000 0.995 105 T CB 0.817 69.814 68.868 0.214 0.000 1.072 105 T HN 0.267 nan 8.240 nan 0.000 0.473 106 Y N 0.518 120.994 120.300 0.293 0.000 2.363 106 Y HA 0.571 5.121 4.550 -0.000 0.000 0.325 106 Y C 0.416 176.435 175.900 0.198 0.000 0.984 106 Y CA -0.976 57.222 58.100 0.163 0.000 1.248 106 Y CB 1.638 40.014 38.460 -0.141 0.000 1.116 106 Y HN 0.633 nan 8.280 nan 0.000 0.470 107 R N 1.824 122.485 120.500 0.268 0.000 2.338 107 R HA 0.463 4.803 4.340 -0.000 0.000 0.317 107 R C -0.066 176.427 176.300 0.322 0.000 0.968 107 R CA -0.513 55.599 56.100 0.020 0.000 0.849 107 R CB 1.146 31.271 30.300 -0.292 0.000 1.128 107 R HN 0.640 nan 8.270 nan 0.000 0.448 108 S N 2.486 118.349 115.700 0.272 0.000 2.575 108 S HA -0.043 4.426 4.470 -0.000 0.000 0.295 108 S C 1.218 175.857 174.600 0.066 0.000 1.267 108 S CA 0.123 58.393 58.200 0.117 0.000 1.074 108 S CB 0.533 63.778 63.200 0.075 0.000 0.829 108 S HN 0.751 nan 8.310 nan 0.000 0.497 109 R N 3.411 123.843 120.500 -0.112 0.000 2.193 109 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 109 R C 2.314 178.613 176.300 -0.001 0.000 1.055 109 R CA 1.445 57.502 56.100 -0.072 0.000 0.995 109 R CB -0.347 29.730 30.300 -0.372 0.000 0.893 109 R HN 0.685 nan 8.270 nan 0.000 0.459 110 K N -0.714 119.651 120.400 -0.058 0.000 2.020 110 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 110 K C 1.211 177.812 176.600 0.002 0.000 1.038 110 K CA 1.356 57.624 56.287 -0.032 0.000 0.947 110 K CB -1.223 31.239 32.500 -0.063 0.000 0.744 110 K HN 0.325 nan 8.250 nan 0.000 0.442 111 Y N 3.129 123.430 120.300 0.002 0.000 2.821 111 Y HA 0.443 4.993 4.550 -0.000 0.000 0.331 111 Y C 1.735 177.653 175.900 0.030 0.000 1.251 111 Y CA 0.095 58.207 58.100 0.021 0.000 1.494 111 Y CB -0.916 37.560 38.460 0.026 0.000 1.493 111 Y HN 0.521 nan 8.280 nan 0.000 0.496 112 T N -2.037 112.541 114.554 0.040 0.000 3.093 112 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 112 T C 1.420 176.108 174.700 -0.019 0.000 1.170 112 T CA 1.681 63.803 62.100 0.037 0.000 1.072 112 T CB -0.636 68.257 68.868 0.042 0.000 0.863 112 T HN 1.207 nan 8.240 nan 0.000 0.562 113 S N -2.270 113.426 115.700 -0.006 0.000 2.559 113 S HA 0.376 4.846 4.470 -0.000 0.000 0.226 113 S C 0.533 175.155 174.600 0.037 0.000 1.030 113 S CA -0.490 57.718 58.200 0.013 0.000 0.956 113 S CB -0.468 62.765 63.200 0.055 0.000 0.900 113 S HN 0.824 nan 8.310 nan 0.000 0.510 114 W N 0.883 122.192 121.300 0.014 0.000 2.449 114 W HA 0.793 5.453 4.660 -0.000 0.000 0.331 114 W C -0.975 175.559 176.519 0.024 0.000 1.119 114 W CA -1.594 55.811 57.345 0.100 0.000 1.240 114 W CB -0.116 29.413 29.460 0.115 0.000 1.251 114 W HN 0.273 nan 8.180 nan 0.000 0.576 115 Y N 0.989 121.383 120.300 0.157 0.000 2.509 115 Y HA 0.543 5.093 4.550 -0.000 0.000 0.341 115 Y C 0.459 176.454 175.900 0.159 0.000 1.038 115 Y CA -1.320 56.888 58.100 0.180 0.000 1.089 115 Y CB 1.750 40.308 38.460 0.164 0.000 1.241 115 Y HN 0.407 nan 8.280 nan 0.000 0.468 116 V N 2.691 122.775 119.914 0.282 0.000 2.572 116 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 116 V C 0.097 176.396 176.094 0.343 0.000 1.039 116 V CA 0.109 62.476 62.300 0.112 0.000 1.055 116 V CB 0.166 31.857 31.823 -0.219 0.000 0.969 116 V HN 0.848 nan 8.190 nan 0.000 0.482 117 A N 5.633 128.644 122.820 0.318 0.000 2.612 117 A HA 0.849 5.169 4.320 -0.000 0.000 0.293 117 A C -1.447 176.304 177.584 0.278 0.000 1.075 117 A CA -0.611 51.644 52.037 0.363 0.000 0.680 117 A CB 1.378 20.512 19.000 0.223 0.000 1.279 117 A HN 0.649 nan 8.150 nan 0.000 0.411 118 L N 0.675 121.999 121.223 0.167 0.000 2.354 118 L HA 0.774 5.114 4.340 -0.000 0.000 0.269 118 L C 0.607 177.465 176.870 -0.019 0.000 1.005 118 L CA -0.885 53.997 54.840 0.069 0.000 0.819 118 L CB 1.881 43.963 42.059 0.038 0.000 1.311 118 L HN 1.005 nan 8.230 nan 0.000 0.423 119 K N 0.177 120.536 120.400 -0.068 0.000 2.090 119 K HA 0.635 4.955 4.320 -0.000 0.000 0.249 119 K C 0.927 177.486 176.600 -0.070 0.000 0.995 119 K CA 0.239 56.483 56.287 -0.072 0.000 0.914 119 K CB 0.474 32.920 32.500 -0.090 0.000 1.057 119 K HN 0.735 nan 8.250 nan 0.000 0.462 120 R N 0.305 120.801 120.500 -0.006 0.000 2.249 120 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 120 R C 2.413 178.792 176.300 0.132 0.000 1.121 120 R CA 2.674 58.829 56.100 0.092 0.000 0.997 120 R CB -1.493 28.833 30.300 0.043 0.000 0.867 120 R HN 1.095 nan 8.270 nan 0.000 0.465 121 T N -4.940 109.591 114.554 -0.038 0.000 3.014 121 T HA 0.320 4.670 4.350 -0.000 0.000 0.263 121 T C 1.816 176.313 174.700 -0.337 0.000 1.078 121 T CA 1.439 63.490 62.100 -0.081 0.000 1.135 121 T CB 0.263 69.071 68.868 -0.101 0.000 0.895 121 T HN 1.420 nan 8.240 nan 0.000 0.480 122 G N -0.609 107.743 108.800 -0.746 0.000 2.192 122 G HA2 0.138 4.098 3.960 -0.000 0.000 0.193 122 G HA3 0.138 4.098 3.960 -0.000 0.000 0.193 122 G C 0.085 174.634 174.900 -0.585 0.000 0.999 122 G CA 0.428 44.718 45.100 -1.351 0.000 0.659 122 G HN 1.097 nan 8.290 nan 0.000 0.503 123 Q N -0.227 119.358 119.800 -0.359 0.000 2.214 123 Q HA 0.762 5.101 4.340 -0.000 0.000 0.251 123 Q C 0.268 176.163 176.000 -0.175 0.000 0.936 123 Q CA -0.443 55.212 55.803 -0.246 0.000 0.894 123 Q CB 0.596 29.172 28.738 -0.269 0.000 1.252 123 Q HN 1.586 nan 8.270 nan 0.000 0.448 124 Y N -0.457 119.804 120.300 -0.065 0.000 2.394 124 Y HA 0.477 5.027 4.550 -0.000 0.000 0.351 124 Y C 0.271 176.166 175.900 -0.009 0.000 1.272 124 Y CA -0.575 57.513 58.100 -0.020 0.000 1.508 124 Y CB 0.821 39.286 38.460 0.007 0.000 1.369 124 Y HN 0.693 nan 8.280 nan 0.000 0.639 125 K N 1.872 122.486 120.400 0.356 0.000 2.292 125 K HA 0.665 4.985 4.320 -0.000 0.000 0.257 125 K C -0.959 175.846 176.600 0.341 0.000 0.940 125 K CA -0.620 55.802 56.287 0.225 0.000 0.811 125 K CB 1.087 33.663 32.500 0.126 0.000 1.120 125 K HN 1.040 nan 8.250 nan 0.000 0.428 126 L N 3.307 124.694 121.223 0.273 0.000 2.601 126 L HA 0.098 4.438 4.340 -0.000 0.000 0.277 126 L C 1.484 178.463 176.870 0.181 0.000 1.219 126 L CA 1.099 56.088 54.840 0.248 0.000 0.915 126 L CB -0.944 41.214 42.059 0.164 0.000 1.160 126 L HN 1.071 nan 8.230 nan 0.000 0.494 127 G N 1.734 110.630 108.800 0.160 0.000 2.475 127 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.220 127 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.220 127 G C 1.741 176.728 174.900 0.144 0.000 1.125 127 G CA 1.458 46.651 45.100 0.155 0.000 0.755 127 G HN 1.570 nan 8.290 nan 0.000 0.565 128 S N 0.126 115.896 115.700 0.116 0.000 2.474 128 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 128 S C 1.734 176.390 174.600 0.093 0.000 0.997 128 S CA 1.152 59.410 58.200 0.096 0.000 0.949 128 S CB -0.051 63.195 63.200 0.077 0.000 0.766 128 S HN 0.481 nan 8.310 nan 0.000 0.517 129 K N 2.048 122.507 120.400 0.099 0.000 2.397 129 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 129 K C 0.388 177.038 176.600 0.084 0.000 1.022 129 K CA 0.210 56.544 56.287 0.079 0.000 1.141 129 K CB 0.516 33.056 32.500 0.066 0.000 0.857 129 K HN 0.596 nan 8.250 nan 0.000 0.514 130 T N -1.830 112.798 114.554 0.123 0.000 2.934 130 T HA 0.686 5.036 4.350 -0.000 0.000 0.283 130 T C 0.375 175.147 174.700 0.120 0.000 1.005 130 T CA -0.812 61.364 62.100 0.128 0.000 1.041 130 T CB 2.063 71.068 68.868 0.229 0.000 1.042 130 T HN 0.112 nan 8.240 nan 0.000 0.505 131 G N 0.726 109.535 108.800 0.013 0.000 2.704 131 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 131 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 131 G C -2.296 172.471 174.900 -0.222 0.000 1.421 131 G CA -1.507 43.582 45.100 -0.019 0.000 0.870 131 G HN 0.445 nan 8.290 nan 0.000 0.492 132 P HA -0.061 nan 4.420 nan 0.000 0.218 132 P C 1.441 178.624 177.300 -0.196 0.000 1.146 132 P CA 1.603 64.546 63.100 -0.261 0.000 0.813 132 P CB 0.280 31.951 31.700 -0.049 0.000 0.778 133 G N -1.146 107.577 108.800 -0.129 0.000 3.088 133 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 133 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 133 G C 0.638 175.470 174.900 -0.112 0.000 1.159 133 G CA -0.163 44.877 45.100 -0.100 0.000 0.760 133 G HN 0.303 nan 8.290 nan 0.000 0.550 134 Q N -0.126 119.591 119.800 -0.139 0.000 2.394 134 Q HA 0.224 4.564 4.340 -0.000 0.000 0.248 134 Q C 1.024 176.929 176.000 -0.158 0.000 0.992 134 Q CA -0.149 55.578 55.803 -0.127 0.000 0.888 134 Q CB 1.458 30.130 28.738 -0.110 0.000 1.257 134 Q HN 0.205 nan 8.270 nan 0.000 0.462 135 K N 1.007 121.317 120.400 -0.150 0.000 2.305 135 K HA -0.010 4.310 4.320 -0.000 0.000 0.199 135 K C 1.529 177.989 176.600 -0.234 0.000 1.047 135 K CA 0.906 57.074 56.287 -0.198 0.000 0.976 135 K CB 0.059 32.462 32.500 -0.161 0.000 0.765 135 K HN 0.681 nan 8.250 nan 0.000 0.474 136 A N 1.525 124.242 122.820 -0.171 0.000 2.119 136 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 136 A C 1.861 179.346 177.584 -0.165 0.000 1.153 136 A CA 0.963 52.904 52.037 -0.159 0.000 0.692 136 A CB -0.606 18.356 19.000 -0.063 0.000 0.799 136 A HN 0.569 nan 8.150 nan 0.000 0.458 137 I N -3.305 117.185 120.570 -0.134 0.000 3.883 137 I HA 0.323 4.493 4.170 -0.000 0.000 0.326 137 I C -0.374 175.752 176.117 0.016 0.000 1.283 137 I CA -0.165 61.152 61.300 0.027 0.000 1.161 137 I CB -0.024 37.922 38.000 -0.090 0.000 1.012 137 I HN -0.033 nan 8.210 nan 0.000 0.421 138 L N 2.286 123.343 121.223 -0.276 0.000 2.260 138 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 138 L C -1.021 175.642 176.870 -0.344 0.000 1.057 138 L CA -0.230 54.465 54.840 -0.242 0.000 0.811 138 L CB 0.586 42.347 42.059 -0.497 0.000 1.184 138 L HN 0.018 nan 8.230 nan 0.000 0.429 139 F N 3.525 123.592 119.950 0.194 0.000 2.561 139 F HA 0.550 5.077 4.527 -0.000 0.000 0.321 139 F C -0.292 175.763 175.800 0.424 0.000 1.065 139 F CA -0.856 57.326 58.000 0.303 0.000 0.934 139 F CB 1.976 41.168 39.000 0.321 0.000 1.215 139 F HN 0.172 nan 8.300 nan 0.000 0.471 140 L N 5.803 127.388 121.223 0.603 0.000 2.316 140 L HA 0.602 4.942 4.340 -0.000 0.000 0.280 140 L C -2.558 174.525 176.870 0.354 0.000 1.006 140 L CA -2.418 52.664 54.840 0.403 0.000 0.836 140 L CB 1.292 43.521 42.059 0.284 0.000 1.221 140 L HN 0.206 nan 8.230 nan 0.000 0.418 141 P HA 0.219 nan 4.420 nan 0.000 0.271 141 P C -1.120 176.292 177.300 0.187 0.000 1.220 141 P CA -0.041 63.206 63.100 0.246 0.000 0.768 141 P CB 0.895 32.725 31.700 0.217 0.000 0.848 142 M N 1.085 120.804 119.600 0.199 0.000 2.619 142 M HA 0.284 4.764 4.480 -0.000 0.000 0.297 142 M C 0.556 176.917 176.300 0.102 0.000 1.229 142 M CA -0.936 54.454 55.300 0.150 0.000 0.860 142 M CB 2.399 35.126 32.600 0.212 0.000 1.741 142 M HN 0.209 nan 8.290 nan 0.000 0.462 143 S N 0.729 116.465 115.700 0.060 0.000 2.568 143 S HA 0.331 4.801 4.470 -0.000 0.000 0.282 143 S C 0.668 175.269 174.600 0.002 0.000 1.338 143 S CA -0.089 58.128 58.200 0.027 0.000 1.045 143 S CB 0.735 63.943 63.200 0.013 0.000 0.873 143 S HN 0.723 nan 8.310 nan 0.000 0.516 144 A N 3.417 126.228 122.820 -0.014 0.000 2.412 144 A HA 0.547 4.867 4.320 -0.000 0.000 0.253 144 A C 0.892 178.448 177.584 -0.047 0.000 1.334 144 A CA 0.786 52.798 52.037 -0.042 0.000 0.929 144 A CB -1.849 17.127 19.000 -0.039 0.000 0.983 144 A HN 1.784 nan 8.150 nan 0.000 0.508 145 K N 0.000 120.378 120.400 -0.037 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 145 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 145 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543