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_A 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 0.000 175.308 175.328 -0.033 0.000 0.993 16 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 16 H CB 0.000 29.691 29.762 -0.118 0.000 1.292 17 F N 1.774 121.744 119.950 0.034 0.000 2.250 17 F HA -0.102 4.424 4.527 -0.000 0.000 0.301 17 F C 1.975 177.799 175.800 0.041 0.000 1.077 17 F CA 1.772 59.798 58.000 0.043 0.000 1.348 17 F CB -0.100 38.927 39.000 0.046 0.000 1.040 17 F HN 0.582 nan 8.300 nan 0.000 0.509 18 K N 0.001 120.006 120.400 -0.658 0.000 2.459 18 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 18 K C -0.392 176.117 176.600 -0.152 0.000 1.030 18 K CA 0.338 56.412 56.287 -0.354 0.000 1.026 18 K CB -0.533 31.667 32.500 -0.501 0.000 0.809 18 K HN 0.185 nan 8.250 nan 0.000 0.504 19 D N 3.449 123.773 120.400 -0.127 0.000 2.341 19 D HA 0.154 4.793 4.640 -0.000 0.000 0.245 19 D C -2.118 174.171 176.300 -0.018 0.000 1.106 19 D CA -1.891 52.070 54.000 -0.064 0.000 0.905 19 D CB 0.732 41.500 40.800 -0.053 0.000 1.202 19 D HN 0.047 nan 8.370 nan 0.000 0.426 20 P HA 0.133 nan 4.420 nan 0.000 0.270 20 P C -0.632 176.671 177.300 0.005 0.000 1.223 20 P CA -0.178 62.917 63.100 -0.008 0.000 0.785 20 P CB 1.104 32.790 31.700 -0.022 0.000 0.923 21 K N 0.550 120.959 120.400 0.015 0.000 2.522 21 K HA 0.523 4.843 4.320 -0.000 0.000 0.275 21 K C -0.286 176.340 176.600 0.044 0.000 1.006 21 K CA -0.905 55.406 56.287 0.040 0.000 0.890 21 K CB 2.221 34.768 32.500 0.078 0.000 1.475 21 K HN 0.316 nan 8.250 nan 0.000 0.441 22 R N 0.818 121.370 120.500 0.086 0.000 2.532 22 R HA 0.492 4.832 4.340 -0.000 0.000 0.295 22 R C -0.744 175.736 176.300 0.299 0.000 0.968 22 R CA -0.807 55.380 56.100 0.144 0.000 0.916 22 R CB 1.011 31.337 30.300 0.042 0.000 1.124 22 R HN 0.342 nan 8.270 nan 0.000 0.463 23 L N 3.533 124.968 121.223 0.354 0.000 2.295 23 L HA 0.314 4.654 4.340 -0.000 0.000 0.281 23 L C -0.982 176.251 176.870 0.604 0.000 1.018 23 L CA -0.835 54.248 54.840 0.404 0.000 0.841 23 L CB 0.738 42.879 42.059 0.137 0.000 1.218 23 L HN 0.555 nan 8.230 nan 0.000 0.424 24 Y N 3.939 124.488 120.300 0.415 0.000 2.365 24 Y HA 0.207 4.757 4.550 0.000 0.000 0.340 24 Y C 0.034 175.974 175.900 0.068 0.000 1.016 24 Y CA -0.394 57.747 58.100 0.067 0.000 1.196 24 Y CB 1.050 39.464 38.460 -0.076 0.000 1.167 24 Y HN 0.581 nan 8.280 nan 0.000 0.509 25 C N 8.718 127.725 119.300 -0.488 0.000 2.325 25 C HA 0.222 4.682 4.460 -0.000 0.000 0.347 25 C C 1.735 176.293 174.990 -0.721 0.000 1.263 25 C CA -0.649 57.914 59.018 -0.759 0.000 1.806 25 C CB -0.610 26.705 27.740 -0.708 0.000 2.405 25 C HN 1.159 nan 8.230 nan 0.000 0.537 26 K N 4.134 124.257 120.400 -0.462 0.000 2.152 26 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 26 K C 0.922 177.336 176.600 -0.309 0.000 1.048 26 K CA 1.153 57.269 56.287 -0.284 0.000 0.933 26 K CB -0.195 32.009 32.500 -0.492 0.000 0.721 26 K HN 0.839 nan 8.250 nan 0.000 0.447 27 N N -0.371 118.125 118.700 -0.339 0.000 2.400 27 N HA -0.015 4.725 4.740 -0.000 0.000 0.267 27 N C 0.261 175.691 175.510 -0.134 0.000 1.208 27 N CA 0.449 53.376 53.050 -0.205 0.000 0.951 27 N CB 0.319 38.703 38.487 -0.171 0.000 1.227 27 N HN 0.449 nan 8.380 nan 0.000 0.488 28 G N 2.642 111.346 108.800 -0.160 0.000 2.267 28 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 28 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 28 G C 0.701 175.212 174.900 -0.648 0.000 0.998 28 G CA 0.101 45.049 45.100 -0.254 0.000 0.620 28 G HN 1.287 nan 8.290 nan 0.000 0.529 29 G N -1.073 107.321 108.800 -0.676 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 0.099 174.342 174.900 -1.094 0.000 1.062 29 G CA 0.383 44.874 45.100 -1.016 0.000 0.815 29 G HN 1.263 nan 8.290 nan 0.000 0.497 30 F N -0.842 118.709 119.950 -0.664 0.000 2.397 30 F HA 0.743 5.270 4.527 0.000 0.000 0.331 30 F C 0.617 176.160 175.800 -0.429 0.000 1.090 30 F CA -1.125 56.638 58.000 -0.395 0.000 1.065 30 F CB 0.995 39.892 39.000 -0.171 0.000 1.184 30 F HN -0.000 nan 8.300 nan 0.000 0.499 31 F N 2.845 122.902 119.950 0.178 0.000 2.411 31 F HA 0.331 4.858 4.527 -0.000 0.000 0.350 31 F C 0.037 175.938 175.800 0.168 0.000 1.114 31 F CA -0.820 57.285 58.000 0.174 0.000 1.135 31 F CB 0.930 40.022 39.000 0.153 0.000 1.120 31 F HN 0.166 nan 8.300 nan 0.000 0.495 32 L N 5.133 126.567 121.223 0.353 0.000 2.559 32 L HA 0.118 4.458 4.340 -0.000 0.000 0.274 32 L C 0.081 177.020 176.870 0.115 0.000 1.205 32 L CA 0.555 55.513 54.840 0.197 0.000 0.907 32 L CB -0.038 42.066 42.059 0.075 0.000 1.153 32 L HN 0.679 nan 8.230 nan 0.000 0.490 33 R N 5.559 126.085 120.500 0.043 0.000 2.534 33 R HA 0.609 4.949 4.340 -0.000 0.000 0.301 33 R C -1.372 174.836 176.300 -0.153 0.000 0.961 33 R CA -0.646 55.421 56.100 -0.055 0.000 0.871 33 R CB 1.007 31.248 30.300 -0.098 0.000 1.170 33 R HN 0.744 nan 8.270 nan 0.000 0.446 34 I N 5.347 125.821 120.570 -0.160 0.000 2.390 34 I HA 0.264 4.434 4.170 -0.000 0.000 0.283 34 I C -0.052 175.929 176.117 -0.227 0.000 1.016 34 I CA -0.833 60.373 61.300 -0.157 0.000 1.151 34 I CB 1.029 38.967 38.000 -0.102 0.000 1.293 34 I HN 0.553 nan 8.210 nan 0.000 0.458 35 H N 6.696 125.693 119.070 -0.121 0.000 2.690 35 H HA 0.102 4.658 4.556 -0.000 0.000 0.365 35 H C -1.576 173.594 175.328 -0.264 0.000 1.142 35 H CA -1.435 54.456 56.048 -0.262 0.000 1.417 35 H CB 0.772 30.448 29.762 -0.143 0.000 1.446 35 H HN 0.324 nan 8.280 nan 0.000 0.599 36 P HA -0.149 nan 4.420 nan 0.000 0.218 36 P C 0.945 178.210 177.300 -0.058 0.000 1.148 36 P CA 1.557 64.574 63.100 -0.138 0.000 0.822 36 P CB 0.207 31.827 31.700 -0.135 0.000 0.784 37 D N -2.295 118.084 120.400 -0.035 0.000 2.328 37 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 37 D C 1.217 177.514 176.300 -0.004 0.000 1.066 37 D CA 0.682 54.669 54.000 -0.022 0.000 0.861 37 D CB -0.457 40.323 40.800 -0.034 0.000 0.912 37 D HN 0.221 nan 8.370 nan 0.000 0.521 38 G N -0.136 108.668 108.800 0.007 0.000 2.175 38 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.244 38 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.244 38 G C 0.620 175.543 174.900 0.039 0.000 0.982 38 G CA 0.213 45.321 45.100 0.013 0.000 0.641 38 G HN 0.804 nan 8.290 nan 0.000 0.527 39 R N -0.356 120.198 120.500 0.089 0.000 2.490 39 R HA 0.817 5.157 4.340 -0.000 0.000 0.278 39 R C -0.013 176.407 176.300 0.200 0.000 1.069 39 R CA 0.403 56.587 56.100 0.141 0.000 1.080 39 R CB 1.173 31.544 30.300 0.117 0.000 1.030 39 R HN 1.056 nan 8.270 nan 0.000 0.491 40 V N 3.480 123.493 119.914 0.165 0.000 2.487 40 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 40 V C -0.964 175.261 176.094 0.218 0.000 1.028 40 V CA -0.424 61.946 62.300 0.117 0.000 0.860 40 V CB 1.376 33.192 31.823 -0.012 0.000 0.991 40 V HN 1.191 nan 8.190 nan 0.000 0.427 41 D N 3.172 123.655 120.400 0.139 0.000 2.946 41 D HA 0.643 5.283 4.640 -0.000 0.000 0.337 41 D C -0.238 176.091 176.300 0.049 0.000 1.332 41 D CA -0.295 53.773 54.000 0.114 0.000 0.935 41 D CB 1.587 42.456 40.800 0.116 0.000 1.440 41 D HN 0.690 nan 8.370 nan 0.000 0.540 42 G N -1.395 107.385 108.800 -0.033 0.000 2.533 42 G HA2 0.703 4.662 3.960 -0.000 0.000 0.304 42 G HA3 0.703 4.662 3.960 -0.000 0.000 0.304 42 G C -0.762 174.191 174.900 0.088 0.000 1.263 42 G CA -0.586 44.525 45.100 0.018 0.000 0.964 42 G HN 1.115 nan 8.290 nan 0.000 0.479 43 V N -1.167 118.949 119.914 0.336 0.000 3.087 43 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 43 V C 0.465 176.842 176.094 0.472 0.000 1.187 43 V CA -1.176 61.373 62.300 0.414 0.000 0.999 43 V CB 1.973 33.949 31.823 0.255 0.000 1.049 43 V HN 0.746 nan 8.190 nan 0.000 0.431 44 R N 0.167 120.880 120.500 0.354 0.000 2.254 44 R HA 0.276 4.616 4.340 -0.000 0.000 0.195 44 R C 0.999 177.485 176.300 0.309 0.000 0.957 44 R CA 0.809 57.048 56.100 0.231 0.000 1.024 44 R CB 0.179 30.485 30.300 0.009 0.000 0.952 44 R HN 1.001 nan 8.270 nan 0.000 0.484 45 E N 1.772 122.109 120.200 0.230 0.000 2.161 45 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 45 E C 0.958 177.611 176.600 0.089 0.000 1.185 45 E CA 0.553 57.040 56.400 0.144 0.000 0.938 45 E CB 0.004 29.760 29.700 0.093 0.000 1.023 45 E HN 0.457 nan 8.360 nan 0.000 0.433 46 K N 0.800 121.229 120.400 0.047 0.000 2.442 46 K HA 0.053 4.373 4.320 -0.000 0.000 0.199 46 K C 2.364 178.862 176.600 -0.170 0.000 1.044 46 K CA 1.902 58.077 56.287 -0.188 0.000 0.941 46 K CB -0.765 31.666 32.500 -0.115 0.000 0.759 46 K HN 0.996 nan 8.250 nan 0.000 0.472 47 S N 0.923 116.576 115.700 -0.078 0.000 2.528 47 S HA 0.088 4.558 4.470 -0.000 0.000 0.219 47 S C 0.972 175.517 174.600 -0.092 0.000 0.985 47 S CA 0.152 58.306 58.200 -0.077 0.000 0.914 47 S CB -0.023 63.152 63.200 -0.042 0.000 0.776 47 S HN 0.580 nan 8.310 nan 0.000 0.526 48 D N 2.482 122.835 120.400 -0.080 0.000 2.531 48 D HA 0.042 4.682 4.640 -0.000 0.000 0.239 48 D C -1.392 174.805 176.300 -0.172 0.000 1.144 48 D CA -1.484 52.457 54.000 -0.099 0.000 0.869 48 D CB 1.319 42.104 40.800 -0.025 0.000 1.160 48 D HN 0.139 nan 8.370 nan 0.000 0.484 49 P HA -0.091 nan 4.420 nan 0.000 0.237 49 P C 0.275 177.394 177.300 -0.301 0.000 1.178 49 P CA 0.727 63.636 63.100 -0.319 0.000 0.766 49 P CB 0.223 31.695 31.700 -0.380 0.000 0.876 50 H N -0.111 118.927 119.070 -0.053 0.000 2.519 50 H HA 0.246 4.802 4.556 -0.000 0.000 0.289 50 H C 1.586 176.859 175.328 -0.092 0.000 1.040 50 H CA 0.071 56.070 56.048 -0.082 0.000 1.165 50 H CB -0.158 29.534 29.762 -0.117 0.000 1.462 50 H HN 0.357 nan 8.280 nan 0.000 0.555 51 I N -2.517 118.052 120.570 -0.002 0.000 4.082 51 I HA 0.252 4.422 4.170 -0.000 0.000 0.337 51 I C 0.638 176.739 176.117 -0.027 0.000 1.352 51 I CA -0.337 60.962 61.300 -0.001 0.000 1.097 51 I CB 0.408 38.409 38.000 0.002 0.000 1.048 51 I HN -0.200 nan 8.210 nan 0.000 0.393 52 K N 3.194 123.568 120.400 -0.043 0.000 2.310 52 K HA 0.472 4.792 4.320 -0.000 0.000 0.290 52 K C -0.908 175.670 176.600 -0.036 0.000 1.077 52 K CA -0.255 56.005 56.287 -0.046 0.000 0.922 52 K CB 0.575 33.042 32.500 -0.054 0.000 1.057 52 K HN 0.371 nan 8.250 nan 0.000 0.479 53 L N 2.849 124.053 121.223 -0.032 0.000 2.322 53 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 53 L C -0.557 176.293 176.870 -0.033 0.000 1.012 53 L CA -1.171 53.642 54.840 -0.045 0.000 0.815 53 L CB 1.824 43.848 42.059 -0.059 0.000 1.295 53 L HN 0.531 nan 8.230 nan 0.000 0.438 54 Q N 1.913 121.689 119.800 -0.040 0.000 2.339 54 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 54 Q C -1.539 174.472 176.000 0.019 0.000 1.027 54 Q CA -0.161 55.636 55.803 -0.010 0.000 0.759 54 Q CB 1.292 30.018 28.738 -0.021 0.000 1.244 54 Q HN 0.450 nan 8.270 nan 0.000 0.464 55 L N 2.664 123.917 121.223 0.051 0.000 2.357 55 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 55 L C -0.302 176.649 176.870 0.135 0.000 1.080 55 L CA -0.854 54.039 54.840 0.088 0.000 0.803 55 L CB 1.440 43.562 42.059 0.105 0.000 1.174 55 L HN 0.622 nan 8.230 nan 0.000 0.443 56 Q N 1.748 121.645 119.800 0.163 0.000 2.281 56 Q HA 0.533 4.873 4.340 -0.000 0.000 0.263 56 Q C -1.270 174.833 176.000 0.172 0.000 0.989 56 Q CA -0.349 55.558 55.803 0.172 0.000 0.852 56 Q CB 2.060 30.903 28.738 0.175 0.000 1.337 56 Q HN 0.710 nan 8.270 nan 0.000 0.418 57 A N 2.757 125.659 122.820 0.136 0.000 2.401 57 A HA 0.432 4.752 4.320 -0.000 0.000 0.259 57 A C 0.415 178.027 177.584 0.046 0.000 1.103 57 A CA -0.051 52.039 52.037 0.089 0.000 0.789 57 A CB 0.682 19.711 19.000 0.048 0.000 1.035 57 A HN 0.866 nan 8.150 nan 0.000 0.491 58 E N 0.757 120.946 120.200 -0.018 0.000 2.340 58 E HA 0.111 4.461 4.350 -0.000 0.000 0.198 58 E C 0.434 176.933 176.600 -0.169 0.000 0.961 58 E CA 1.236 57.552 56.400 -0.140 0.000 0.905 58 E CB 0.252 29.701 29.700 -0.419 0.000 0.884 58 E HN 0.868 nan 8.360 nan 0.000 0.491 59 E N -1.677 118.437 120.200 -0.143 0.000 2.439 59 E HA 0.261 4.611 4.350 -0.000 0.000 0.279 59 E C -0.932 175.628 176.600 -0.066 0.000 1.077 59 E CA -1.029 55.302 56.400 -0.115 0.000 0.849 59 E CB 0.441 30.046 29.700 -0.158 0.000 1.408 59 E HN -0.085 nan 8.360 nan 0.000 0.457 60 R N 0.200 120.677 120.500 -0.038 0.000 2.501 60 R HA 0.110 4.450 4.340 -0.000 0.000 0.319 60 R C 0.871 177.191 176.300 0.033 0.000 0.913 60 R CA 1.984 58.082 56.100 -0.004 0.000 1.104 60 R CB -0.672 29.631 30.300 0.004 0.000 0.901 60 R HN 0.923 nan 8.270 nan 0.000 0.407 61 G N 2.480 111.311 108.800 0.052 0.000 2.168 61 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 61 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 61 G C -0.225 174.743 174.900 0.114 0.000 0.977 61 G CA 0.296 45.464 45.100 0.114 0.000 0.659 61 G HN 0.523 nan 8.290 nan 0.000 0.533 62 V N 0.693 120.612 119.914 0.009 0.000 2.487 62 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 62 V C 0.500 176.630 176.094 0.059 0.000 1.028 62 V CA -0.291 61.967 62.300 -0.070 0.000 0.860 62 V CB 1.705 33.345 31.823 -0.305 0.000 0.991 62 V HN 1.149 nan 8.190 nan 0.000 0.427 63 V N 1.835 121.867 119.914 0.196 0.000 3.102 63 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 63 V C -0.214 176.103 176.094 0.371 0.000 1.135 63 V CA -0.605 61.857 62.300 0.269 0.000 1.022 63 V CB 2.333 34.316 31.823 0.267 0.000 1.056 63 V HN 0.945 nan 8.190 nan 0.000 0.436 64 S N 1.588 117.480 115.700 0.320 0.000 2.532 64 S HA 0.834 5.303 4.470 -0.000 0.000 0.301 64 S C -0.751 173.962 174.600 0.187 0.000 1.083 64 S CA -0.721 57.618 58.200 0.231 0.000 1.025 64 S CB 1.426 64.725 63.200 0.164 0.000 1.056 64 S HN 0.835 nan 8.310 nan 0.000 0.494 65 I N 1.882 122.536 120.570 0.140 0.000 2.410 65 I HA 0.444 4.614 4.170 -0.000 0.000 0.286 65 I C -0.245 175.870 176.117 -0.003 0.000 1.009 65 I CA -0.436 60.867 61.300 0.005 0.000 1.111 65 I CB 1.715 39.611 38.000 -0.173 0.000 1.262 65 I HN 0.658 nan 8.210 nan 0.000 0.443 66 K N 5.076 125.435 120.400 -0.068 0.000 2.274 66 K HA 0.574 4.894 4.320 -0.000 0.000 0.262 66 K C -0.005 176.480 176.600 -0.191 0.000 0.961 66 K CA -0.562 55.582 56.287 -0.238 0.000 0.833 66 K CB 1.759 33.988 32.500 -0.452 0.000 1.102 66 K HN 0.748 nan 8.250 nan 0.000 0.436 67 G N 2.864 111.550 108.800 -0.190 0.000 2.360 67 G HA2 0.131 4.091 3.960 -0.000 0.000 0.279 67 G HA3 0.131 4.091 3.960 -0.000 0.000 0.279 67 G C 0.946 175.774 174.900 -0.121 0.000 1.189 67 G CA -0.603 44.423 45.100 -0.123 0.000 0.941 67 G HN 0.502 nan 8.290 nan 0.000 0.445 68 V N 3.142 123.007 119.914 -0.081 0.000 2.255 68 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 68 V C 2.975 179.047 176.094 -0.037 0.000 1.051 68 V CA 2.523 64.783 62.300 -0.066 0.000 1.018 68 V CB -0.686 31.110 31.823 -0.045 0.000 0.641 68 V HN 0.664 nan 8.190 nan 0.000 0.445 69 S N -0.014 115.695 115.700 0.016 0.000 2.343 69 S HA -0.141 4.329 4.470 -0.000 0.000 0.219 69 S C 2.153 176.772 174.600 0.032 0.000 1.033 69 S CA 1.473 59.717 58.200 0.074 0.000 1.014 69 S CB -0.559 62.793 63.200 0.253 0.000 0.915 69 S HN 0.646 nan 8.310 nan 0.000 0.435 70 A N 1.280 124.094 122.820 -0.011 0.000 2.125 70 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 70 A C 1.060 178.597 177.584 -0.078 0.000 1.156 70 A CA 1.300 53.292 52.037 -0.075 0.000 0.671 70 A CB -0.739 18.192 19.000 -0.116 0.000 0.794 70 A HN 0.616 nan 8.150 nan 0.000 0.459 71 N N -2.883 115.757 118.700 -0.100 0.000 2.727 71 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 71 N C -0.145 175.255 175.510 -0.183 0.000 1.048 71 N CA 1.631 54.597 53.050 -0.139 0.000 0.714 71 N CB -1.856 36.586 38.487 -0.075 0.000 0.959 71 N HN 0.999 nan 8.380 nan 0.000 0.544 72 R N -0.166 120.199 120.500 -0.224 0.000 2.888 72 R HA 0.767 5.107 4.340 -0.000 0.000 0.266 72 R C -1.065 175.054 176.300 -0.301 0.000 1.020 72 R CA -0.329 55.660 56.100 -0.184 0.000 0.963 72 R CB 0.644 30.902 30.300 -0.070 0.000 1.197 72 R HN 0.236 nan 8.270 nan 0.000 0.481 73 Y N 0.609 120.876 120.300 -0.055 0.000 2.341 73 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 73 Y C 0.576 176.439 175.900 -0.062 0.000 1.014 73 Y CA -0.936 57.121 58.100 -0.070 0.000 1.111 73 Y CB 1.911 40.306 38.460 -0.109 0.000 1.194 73 Y HN 0.691 nan 8.280 nan 0.000 0.462 74 L N 3.366 124.641 121.223 0.086 0.000 2.485 74 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 74 L C -0.181 176.788 176.870 0.164 0.000 1.207 74 L CA 0.489 55.365 54.840 0.059 0.000 0.855 74 L CB -0.011 42.026 42.059 -0.036 0.000 1.114 74 L HN 0.767 nan 8.230 nan 0.000 0.485 75 A N 6.200 129.104 122.820 0.140 0.000 2.594 75 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 75 A C -1.194 176.493 177.584 0.170 0.000 1.071 75 A CA -0.664 51.467 52.037 0.155 0.000 0.685 75 A CB 1.322 20.335 19.000 0.021 0.000 1.285 75 A HN 0.759 nan 8.150 nan 0.000 0.405 76 M N 1.842 121.569 119.600 0.212 0.000 2.181 76 M HA 0.599 5.079 4.480 -0.000 0.000 0.323 76 M C 0.125 176.548 176.300 0.205 0.000 1.004 76 M CA -0.429 54.990 55.300 0.200 0.000 0.941 76 M CB 1.121 33.926 32.600 0.342 0.000 1.579 76 M HN 1.003 nan 8.290 nan 0.000 0.427 77 K N 2.217 122.664 120.400 0.078 0.000 2.118 77 K HA 0.536 4.856 4.320 -0.000 0.000 0.240 77 K C 0.869 177.360 176.600 -0.181 0.000 1.035 77 K CA 0.539 56.851 56.287 0.041 0.000 0.899 77 K CB -0.492 32.002 32.500 -0.009 0.000 1.085 77 K HN 0.880 nan 8.250 nan 0.000 0.498 78 E N 0.696 120.755 120.200 -0.233 0.000 2.160 78 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 78 E C 1.341 177.686 176.600 -0.426 0.000 0.991 78 E CA 1.814 57.883 56.400 -0.552 0.000 0.810 78 E CB -0.653 28.940 29.700 -0.179 0.000 0.742 78 E HN 0.810 nan 8.360 nan 0.000 0.466 79 D N -2.190 118.082 120.400 -0.213 0.000 2.340 79 D HA 0.267 4.907 4.640 -0.000 0.000 0.220 79 D C 1.362 177.605 176.300 -0.095 0.000 1.039 79 D CA 0.747 54.672 54.000 -0.125 0.000 0.866 79 D CB -0.032 40.736 40.800 -0.052 0.000 0.913 79 D HN 0.815 nan 8.370 nan 0.000 0.523 80 G N -1.033 107.684 108.800 -0.139 0.000 2.141 80 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 80 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 80 G C 0.565 175.470 174.900 0.009 0.000 0.982 80 G CA 0.215 45.287 45.100 -0.046 0.000 0.662 80 G HN 0.796 nan 8.290 nan 0.000 0.527 81 R N -0.184 120.302 120.500 -0.024 0.000 2.500 81 R HA 0.864 5.204 4.340 -0.000 0.000 0.275 81 R C 0.210 176.342 176.300 -0.279 0.000 1.051 81 R CA -0.002 56.044 56.100 -0.090 0.000 1.088 81 R CB 0.568 30.875 30.300 0.010 0.000 1.063 81 R HN 0.636 nan 8.270 nan 0.000 0.511 82 L N 2.417 123.195 121.223 -0.741 0.000 2.325 82 L HA 0.800 5.140 4.340 -0.000 0.000 0.278 82 L C -0.616 176.037 176.870 -0.362 0.000 1.023 82 L CA -0.978 53.547 54.840 -0.524 0.000 0.811 82 L CB 1.394 43.084 42.059 -0.615 0.000 1.249 82 L HN 0.865 nan 8.230 nan 0.000 0.431 83 L N 1.372 122.503 121.223 -0.154 0.000 2.720 83 L HA 0.949 5.289 4.340 -0.000 0.000 0.261 83 L C -1.101 175.752 176.870 -0.030 0.000 1.046 83 L CA -0.710 54.087 54.840 -0.071 0.000 0.886 83 L CB 1.888 43.924 42.059 -0.039 0.000 1.493 83 L HN 0.472 nan 8.230 nan 0.000 0.407 84 A N 0.674 123.487 122.820 -0.012 0.000 2.304 84 A HA 0.798 5.118 4.320 -0.000 0.000 0.314 84 A C -0.396 177.199 177.584 0.018 0.000 1.187 84 A CA -0.292 51.745 52.037 0.001 0.000 0.810 84 A CB 1.138 20.124 19.000 -0.022 0.000 1.183 84 A HN 0.842 nan 8.150 nan 0.000 0.487 85 S N 1.529 117.258 115.700 0.049 0.000 2.585 85 S HA 0.528 4.998 4.470 -0.000 0.000 0.277 85 S C 1.520 176.187 174.600 0.112 0.000 1.241 85 S CA 0.260 58.495 58.200 0.059 0.000 1.041 85 S CB 1.163 64.384 63.200 0.035 0.000 0.987 85 S HN 1.116 nan 8.310 nan 0.000 0.512 86 K N 2.327 122.773 120.400 0.076 0.000 2.057 86 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 86 K C 1.099 177.796 176.600 0.162 0.000 1.050 86 K CA 1.682 58.022 56.287 0.089 0.000 0.935 86 K CB -0.960 31.567 32.500 0.046 0.000 0.715 86 K HN 0.963 nan 8.250 nan 0.000 0.439 87 S N -0.735 115.024 115.700 0.098 0.000 2.532 87 S HA 0.586 5.056 4.470 -0.000 0.000 0.301 87 S C -0.153 174.392 174.600 -0.093 0.000 1.083 87 S CA -0.658 57.565 58.200 0.038 0.000 1.025 87 S CB 1.828 65.029 63.200 0.002 0.000 1.056 87 S HN 0.206 nan 8.310 nan 0.000 0.494 88 V N 3.216 122.943 119.914 -0.312 0.000 2.529 88 V HA 0.438 4.558 4.120 -0.000 0.000 0.292 88 V C 1.069 177.002 176.094 -0.269 0.000 1.028 88 V CA 0.388 62.391 62.300 -0.495 0.000 1.074 88 V CB 0.044 31.474 31.823 -0.655 0.000 0.958 88 V HN 1.157 nan 8.190 nan 0.000 0.481 89 T N -0.068 114.318 114.554 -0.280 0.000 2.858 89 T HA 0.333 4.683 4.350 -0.000 0.000 0.285 89 T C 0.509 175.097 174.700 -0.185 0.000 1.052 89 T CA -0.676 61.327 62.100 -0.163 0.000 1.009 89 T CB 1.801 70.602 68.868 -0.112 0.000 1.241 89 T HN 0.427 nan 8.240 nan 0.000 0.542 90 D N 0.225 120.577 120.400 -0.080 0.000 2.378 90 D HA 0.079 4.719 4.640 -0.000 0.000 0.222 90 D C 1.725 177.921 176.300 -0.174 0.000 0.980 90 D CA 1.200 55.179 54.000 -0.035 0.000 0.907 90 D CB -0.010 40.760 40.800 -0.049 0.000 0.899 90 D HN 0.875 nan 8.370 nan 0.000 0.527 91 E N -0.678 119.383 120.200 -0.231 0.000 2.444 91 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 91 E C 1.478 177.840 176.600 -0.396 0.000 1.041 91 E CA -0.020 56.227 56.400 -0.255 0.000 0.883 91 E CB -1.057 28.601 29.700 -0.070 0.000 1.024 91 E HN 0.261 nan 8.360 nan 0.000 0.470 92 C N 0.176 119.121 119.300 -0.592 0.000 2.884 92 C HA 0.527 4.987 4.460 -0.000 0.000 0.287 92 C C -0.133 174.259 174.990 -0.998 0.000 1.310 92 C CA -0.713 57.893 59.018 -0.686 0.000 1.725 92 C CB -1.653 25.683 27.740 -0.673 0.000 2.060 92 C HN 0.538 nan 8.230 nan 0.000 0.618 93 F N 0.557 120.118 119.950 -0.648 0.000 2.458 93 F HA 0.666 5.193 4.527 -0.000 0.000 0.336 93 F C -0.268 175.011 175.800 -0.868 0.000 1.114 93 F CA -1.191 56.479 58.000 -0.550 0.000 0.987 93 F CB 0.702 39.470 39.000 -0.387 0.000 1.130 93 F HN -0.040 nan 8.300 nan 0.000 0.458 94 F N 1.975 121.982 119.950 0.096 0.000 2.556 94 F HA 0.479 5.005 4.527 -0.000 0.000 0.314 94 F C -0.673 175.179 175.800 0.087 0.000 1.106 94 F CA -1.193 56.864 58.000 0.096 0.000 0.911 94 F CB 1.329 40.452 39.000 0.206 0.000 1.190 94 F HN 0.181 nan 8.300 nan 0.000 0.448 95 F N 1.742 121.859 119.950 0.279 0.000 2.506 95 F HA 0.151 4.678 4.527 -0.000 0.000 0.371 95 F C 0.640 176.542 175.800 0.170 0.000 1.078 95 F CA 0.016 58.118 58.000 0.170 0.000 1.195 95 F CB 0.485 39.538 39.000 0.088 0.000 1.099 95 F HN 0.446 nan 8.300 nan 0.000 0.548 96 E N 4.205 124.578 120.200 0.289 0.000 2.174 96 E HA 0.449 4.799 4.350 -0.000 0.000 0.282 96 E C -0.795 175.832 176.600 0.045 0.000 0.992 96 E CA -1.000 55.441 56.400 0.069 0.000 0.803 96 E CB 0.958 30.764 29.700 0.177 0.000 1.090 96 E HN 0.574 nan 8.360 nan 0.000 0.396 97 R N 4.192 124.658 120.500 -0.056 0.000 2.574 97 R HA 0.308 4.648 4.340 -0.000 0.000 0.288 97 R C -2.049 174.245 176.300 -0.011 0.000 1.004 97 R CA -0.782 55.322 56.100 0.008 0.000 0.895 97 R CB 1.087 31.418 30.300 0.051 0.000 1.191 97 R HN 0.478 nan 8.270 nan 0.000 0.444 98 L N 3.940 125.174 121.223 0.018 0.000 2.261 98 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 98 L C -0.506 176.387 176.870 0.038 0.000 1.059 98 L CA 0.164 55.022 54.840 0.030 0.000 0.816 98 L CB 0.639 42.717 42.059 0.031 0.000 1.191 98 L HN 0.654 nan 8.230 nan 0.000 0.431 99 E N 2.109 122.342 120.200 0.055 0.000 2.371 99 E HA 0.119 4.469 4.350 -0.000 0.000 0.257 99 E C 1.207 177.838 176.600 0.050 0.000 1.134 99 E CA 0.555 56.988 56.400 0.055 0.000 0.919 99 E CB 0.909 30.651 29.700 0.069 0.000 1.025 99 E HN 0.726 nan 8.360 nan 0.000 0.438 100 S N 1.062 116.786 115.700 0.041 0.000 2.440 100 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 100 S C 1.020 175.645 174.600 0.041 0.000 1.010 100 S CA 1.418 59.637 58.200 0.032 0.000 0.972 100 S CB -0.393 62.822 63.200 0.025 0.000 0.774 100 S HN 0.536 nan 8.310 nan 0.000 0.501 101 N N 1.467 120.211 118.700 0.073 0.000 2.461 101 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 101 N C 0.073 175.627 175.510 0.074 0.000 1.134 101 N CA 0.404 53.520 53.050 0.109 0.000 0.878 101 N CB -0.716 37.886 38.487 0.192 0.000 0.972 101 N HN 0.287 nan 8.380 nan 0.000 0.456 102 N N -1.874 116.844 118.700 0.029 0.000 2.901 102 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 102 N C -1.391 174.036 175.510 -0.138 0.000 1.044 102 N CA 0.674 53.685 53.050 -0.064 0.000 0.847 102 N CB -1.623 36.784 38.487 -0.135 0.000 1.127 102 N HN 0.456 nan 8.380 nan 0.000 0.562 103 Y N 0.238 120.560 120.300 0.035 0.000 2.534 103 Y HA 0.542 5.092 4.550 -0.000 0.000 0.329 103 Y C 0.967 176.903 175.900 0.060 0.000 1.154 103 Y CA -0.729 57.408 58.100 0.063 0.000 1.192 103 Y CB 0.974 39.465 38.460 0.052 0.000 1.275 103 Y HN -0.121 nan 8.280 nan 0.000 0.491 104 N N -0.068 118.803 118.700 0.285 0.000 2.466 104 N HA 0.513 5.252 4.740 -0.000 0.000 0.294 104 N C -0.964 174.593 175.510 0.078 0.000 1.129 104 N CA -0.525 52.590 53.050 0.108 0.000 0.931 104 N CB 1.594 40.129 38.487 0.080 0.000 1.193 104 N HN 0.640 nan 8.380 nan 0.000 0.500 105 T N -1.883 112.587 114.554 -0.141 0.000 2.906 105 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 105 T C -1.308 173.193 174.700 -0.332 0.000 1.061 105 T CA -0.621 61.468 62.100 -0.019 0.000 1.000 105 T CB 0.835 69.784 68.868 0.136 0.000 1.103 105 T HN 0.269 nan 8.240 nan 0.000 0.486 106 Y N 0.498 120.983 120.300 0.309 0.000 2.363 106 Y HA 0.576 5.126 4.550 -0.000 0.000 0.325 106 Y C 0.411 176.482 175.900 0.285 0.000 0.984 106 Y CA -0.972 57.250 58.100 0.204 0.000 1.248 106 Y CB 1.653 40.040 38.460 -0.122 0.000 1.116 106 Y HN 0.637 nan 8.280 nan 0.000 0.470 107 R N 1.858 122.589 120.500 0.385 0.000 2.338 107 R HA 0.465 4.805 4.340 -0.000 0.000 0.317 107 R C -0.083 176.466 176.300 0.415 0.000 0.968 107 R CA -0.522 55.666 56.100 0.146 0.000 0.849 107 R CB 1.163 31.363 30.300 -0.167 0.000 1.128 107 R HN 0.644 nan 8.270 nan 0.000 0.448 108 S N 2.506 118.425 115.700 0.365 0.000 2.575 108 S HA -0.048 4.422 4.470 -0.000 0.000 0.295 108 S C 1.219 175.873 174.600 0.091 0.000 1.267 108 S CA 0.141 58.453 58.200 0.186 0.000 1.074 108 S CB 0.527 63.842 63.200 0.191 0.000 0.829 108 S HN 0.755 nan 8.310 nan 0.000 0.497 109 R N 3.410 123.841 120.500 -0.115 0.000 2.193 109 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 109 R C 2.329 178.568 176.300 -0.101 0.000 1.055 109 R CA 1.449 57.500 56.100 -0.081 0.000 0.995 109 R CB -0.349 29.719 30.300 -0.386 0.000 0.893 109 R HN 0.689 nan 8.270 nan 0.000 0.459 110 K N 0.023 120.252 120.400 -0.286 0.000 2.020 110 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 110 K C 0.406 176.719 176.600 -0.479 0.000 1.038 110 K CA 1.052 57.041 56.287 -0.495 0.000 0.947 110 K CB -0.558 31.410 32.500 -0.886 0.000 0.744 110 K HN 0.223 nan 8.250 nan 0.000 0.442 111 Y N 2.254 122.558 120.300 0.006 0.000 2.821 111 Y HA 0.220 4.770 4.550 -0.000 0.000 0.331 111 Y C 1.622 177.535 175.900 0.023 0.000 1.251 111 Y CA -0.380 57.731 58.100 0.018 0.000 1.494 111 Y CB -0.239 38.234 38.460 0.022 0.000 1.493 111 Y HN 0.337 nan 8.280 nan 0.000 0.496 112 T N -3.331 111.279 114.554 0.093 0.000 3.179 112 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 112 T C 1.362 176.059 174.700 -0.005 0.000 1.187 112 T CA 1.354 63.488 62.100 0.056 0.000 1.054 112 T CB -0.268 68.623 68.868 0.038 0.000 0.874 112 T HN 0.543 nan 8.240 nan 0.000 0.568 113 S N -2.331 113.385 115.700 0.026 0.000 2.559 113 S HA 0.377 4.847 4.470 -0.000 0.000 0.226 113 S C 0.536 175.126 174.600 -0.017 0.000 1.030 113 S CA -0.488 57.714 58.200 0.002 0.000 0.956 113 S CB -0.467 62.769 63.200 0.060 0.000 0.900 113 S HN 0.824 nan 8.310 nan 0.000 0.510 114 W N 0.885 122.188 121.300 0.005 0.000 2.449 114 W HA 0.796 5.456 4.660 -0.000 0.000 0.331 114 W C -0.952 175.547 176.519 -0.034 0.000 1.119 114 W CA -1.639 55.749 57.345 0.071 0.000 1.240 114 W CB -0.115 29.434 29.460 0.149 0.000 1.251 114 W HN 0.277 nan 8.180 nan 0.000 0.576 115 Y N 0.961 121.378 120.300 0.194 0.000 2.509 115 Y HA 0.540 5.090 4.550 -0.000 0.000 0.341 115 Y C 0.477 176.485 175.900 0.181 0.000 1.038 115 Y CA -1.251 56.973 58.100 0.207 0.000 1.089 115 Y CB 1.785 40.354 38.460 0.182 0.000 1.241 115 Y HN 0.405 nan 8.280 nan 0.000 0.468 116 V N 2.624 122.718 119.914 0.299 0.000 2.572 116 V HA 0.592 4.712 4.120 -0.000 0.000 0.291 116 V C 0.097 176.401 176.094 0.351 0.000 1.039 116 V CA 0.078 62.453 62.300 0.124 0.000 1.055 116 V CB 0.187 31.882 31.823 -0.214 0.000 0.969 116 V HN 0.846 nan 8.190 nan 0.000 0.482 117 A N 5.556 128.576 122.820 0.334 0.000 2.612 117 A HA 0.848 5.168 4.320 -0.000 0.000 0.293 117 A C -1.455 176.305 177.584 0.293 0.000 1.075 117 A CA -0.607 51.656 52.037 0.377 0.000 0.680 117 A CB 1.376 20.520 19.000 0.241 0.000 1.279 117 A HN 0.651 nan 8.150 nan 0.000 0.411 118 L N 0.696 122.027 121.223 0.181 0.000 2.354 118 L HA 0.772 5.112 4.340 -0.000 0.000 0.269 118 L C 0.605 177.469 176.870 -0.010 0.000 1.005 118 L CA -0.881 54.008 54.840 0.083 0.000 0.819 118 L CB 1.893 43.987 42.059 0.060 0.000 1.311 118 L HN 1.009 nan 8.230 nan 0.000 0.423 119 K N 0.204 120.567 120.400 -0.062 0.000 2.090 119 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 119 K C 0.936 177.498 176.600 -0.063 0.000 0.995 119 K CA 0.249 56.495 56.287 -0.069 0.000 0.914 119 K CB 0.452 32.895 32.500 -0.095 0.000 1.057 119 K HN 0.737 nan 8.250 nan 0.000 0.462 120 R N 0.334 120.831 120.500 -0.004 0.000 2.249 120 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 120 R C 2.401 178.775 176.300 0.123 0.000 1.121 120 R CA 2.662 58.817 56.100 0.091 0.000 0.997 120 R CB -1.495 28.831 30.300 0.042 0.000 0.867 120 R HN 1.084 nan 8.270 nan 0.000 0.465 121 T N -5.026 109.500 114.554 -0.047 0.000 3.014 121 T HA 0.326 4.676 4.350 -0.000 0.000 0.263 121 T C 1.823 176.306 174.700 -0.361 0.000 1.078 121 T CA 1.365 63.407 62.100 -0.097 0.000 1.135 121 T CB 0.315 69.118 68.868 -0.108 0.000 0.895 121 T HN 1.409 nan 8.240 nan 0.000 0.480 122 G N 0.167 108.529 108.800 -0.730 0.000 2.192 122 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.193 122 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.193 122 G C -0.117 174.447 174.900 -0.559 0.000 0.999 122 G CA -0.289 44.037 45.100 -1.289 0.000 0.659 122 G HN 0.597 nan 8.290 nan 0.000 0.503 123 Q N 0.129 119.719 119.800 -0.350 0.000 2.214 123 Q HA 0.530 4.870 4.340 -0.000 0.000 0.251 123 Q C 0.567 176.455 176.000 -0.187 0.000 0.936 123 Q CA -0.777 54.878 55.803 -0.247 0.000 0.894 123 Q CB 1.140 29.711 28.738 -0.278 0.000 1.252 123 Q HN 0.637 nan 8.270 nan 0.000 0.448 124 Y N -0.503 119.763 120.300 -0.056 0.000 2.394 124 Y HA 0.253 4.803 4.550 -0.000 0.000 0.351 124 Y C -0.111 175.787 175.900 -0.004 0.000 1.272 124 Y CA -0.458 57.635 58.100 -0.012 0.000 1.508 124 Y CB 0.414 38.883 38.460 0.014 0.000 1.369 124 Y HN 0.414 nan 8.280 nan 0.000 0.639 125 K N 1.851 122.439 120.400 0.313 0.000 2.292 125 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 125 K C -0.941 175.851 176.600 0.321 0.000 0.940 125 K CA -0.618 55.784 56.287 0.192 0.000 0.811 125 K CB 1.075 33.646 32.500 0.117 0.000 1.120 125 K HN 1.029 nan 8.250 nan 0.000 0.428 126 L N 3.313 124.684 121.223 0.247 0.000 2.601 126 L HA 0.101 4.441 4.340 -0.000 0.000 0.277 126 L C 1.488 178.460 176.870 0.170 0.000 1.219 126 L CA 1.091 56.068 54.840 0.229 0.000 0.915 126 L CB -0.926 41.216 42.059 0.139 0.000 1.160 126 L HN 1.071 nan 8.230 nan 0.000 0.494 127 G N 1.688 110.579 108.800 0.152 0.000 2.475 127 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 127 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 127 G C 1.692 176.669 174.900 0.130 0.000 1.125 127 G CA 1.404 46.595 45.100 0.151 0.000 0.755 127 G HN 1.481 nan 8.290 nan 0.000 0.565 128 S N -0.271 115.480 115.700 0.085 0.000 2.474 128 S HA 0.143 4.613 4.470 -0.000 0.000 0.235 128 S C 1.922 176.568 174.600 0.077 0.000 0.997 128 S CA 1.608 59.848 58.200 0.066 0.000 0.949 128 S CB -0.110 63.108 63.200 0.031 0.000 0.766 128 S HN 0.622 nan 8.310 nan 0.000 0.517 129 K N 1.462 121.915 120.400 0.089 0.000 2.397 129 K HA 0.336 4.656 4.320 -0.000 0.000 0.202 129 K C 0.725 177.381 176.600 0.092 0.000 1.022 129 K CA 0.429 56.762 56.287 0.076 0.000 1.141 129 K CB -0.625 31.910 32.500 0.059 0.000 0.857 129 K HN 0.673 nan 8.250 nan 0.000 0.514 130 T N -3.120 111.518 114.554 0.139 0.000 2.943 130 T HA 0.727 5.077 4.350 -0.000 0.000 0.284 130 T C 0.462 175.271 174.700 0.180 0.000 1.015 130 T CA -0.174 62.026 62.100 0.168 0.000 1.042 130 T CB 1.878 70.915 68.868 0.282 0.000 1.055 130 T HN 0.465 nan 8.240 nan 0.000 0.500 131 G N 0.707 109.568 108.800 0.102 0.000 2.704 131 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 131 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 131 G C -2.296 172.536 174.900 -0.114 0.000 1.421 131 G CA -1.490 43.653 45.100 0.072 0.000 0.870 131 G HN 0.450 nan 8.290 nan 0.000 0.492 132 P HA -0.059 nan 4.420 nan 0.000 0.219 132 P C 1.429 178.627 177.300 -0.170 0.000 1.146 132 P CA 1.603 64.582 63.100 -0.202 0.000 0.808 132 P CB 0.279 31.972 31.700 -0.012 0.000 0.779 133 G N -1.041 107.697 108.800 -0.104 0.000 3.088 133 G HA2 0.014 3.974 3.960 -0.000 0.000 0.217 133 G HA3 0.014 3.974 3.960 -0.000 0.000 0.217 133 G C 0.621 175.462 174.900 -0.099 0.000 1.159 133 G CA -0.185 44.864 45.100 -0.085 0.000 0.760 133 G HN 0.315 nan 8.290 nan 0.000 0.550 134 Q N -0.079 119.650 119.800 -0.120 0.000 2.394 134 Q HA 0.231 4.571 4.340 -0.000 0.000 0.248 134 Q C 0.878 176.790 176.000 -0.146 0.000 0.992 134 Q CA -0.191 55.546 55.803 -0.110 0.000 0.888 134 Q CB 1.515 30.201 28.738 -0.086 0.000 1.257 134 Q HN 0.184 nan 8.270 nan 0.000 0.462 135 K N 0.904 121.220 120.400 -0.141 0.000 2.305 135 K HA -0.006 4.314 4.320 -0.000 0.000 0.199 135 K C 1.557 178.022 176.600 -0.225 0.000 1.047 135 K CA 0.858 57.030 56.287 -0.193 0.000 0.976 135 K CB 0.036 32.439 32.500 -0.162 0.000 0.765 135 K HN 0.689 nan 8.250 nan 0.000 0.474 136 A N 1.475 124.200 122.820 -0.159 0.000 2.121 136 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 136 A C 1.854 179.354 177.584 -0.141 0.000 1.154 136 A CA 0.976 52.927 52.037 -0.143 0.000 0.679 136 A CB -0.599 18.371 19.000 -0.050 0.000 0.795 136 A HN 0.567 nan 8.150 nan 0.000 0.458 137 I N -3.426 117.074 120.570 -0.116 0.000 3.883 137 I HA 0.331 4.501 4.170 -0.000 0.000 0.326 137 I C -0.334 175.800 176.117 0.029 0.000 1.283 137 I CA -0.193 61.128 61.300 0.034 0.000 1.161 137 I CB 0.027 37.959 38.000 -0.114 0.000 1.012 137 I HN -0.037 nan 8.210 nan 0.000 0.421 138 L N 2.244 123.318 121.223 -0.249 0.000 2.260 138 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 138 L C -1.015 175.671 176.870 -0.307 0.000 1.057 138 L CA -0.205 54.503 54.840 -0.220 0.000 0.811 138 L CB 0.573 42.342 42.059 -0.484 0.000 1.184 138 L HN 0.024 nan 8.230 nan 0.000 0.429 139 F N 3.558 123.625 119.950 0.195 0.000 2.546 139 F HA 0.546 5.073 4.527 -0.000 0.000 0.320 139 F C -0.314 175.742 175.800 0.427 0.000 1.076 139 F CA -0.839 57.346 58.000 0.308 0.000 0.928 139 F CB 1.997 41.196 39.000 0.331 0.000 1.189 139 F HN 0.168 nan 8.300 nan 0.000 0.465 140 L N 5.933 127.523 121.223 0.612 0.000 2.316 140 L HA 0.603 4.943 4.340 -0.000 0.000 0.280 140 L C -2.566 174.522 176.870 0.364 0.000 1.006 140 L CA -2.433 52.654 54.840 0.410 0.000 0.836 140 L CB 1.263 43.498 42.059 0.295 0.000 1.221 140 L HN 0.201 nan 8.230 nan 0.000 0.418 141 P HA 0.217 nan 4.420 nan 0.000 0.271 141 P C -1.119 176.296 177.300 0.193 0.000 1.220 141 P CA -0.036 63.217 63.100 0.254 0.000 0.768 141 P CB 0.899 32.732 31.700 0.223 0.000 0.848 142 M N 1.082 120.804 119.600 0.203 0.000 2.619 142 M HA 0.278 4.758 4.480 -0.000 0.000 0.297 142 M C 0.548 176.907 176.300 0.099 0.000 1.229 142 M CA -0.944 54.447 55.300 0.151 0.000 0.860 142 M CB 2.408 35.137 32.600 0.215 0.000 1.741 142 M HN 0.212 nan 8.290 nan 0.000 0.462 143 S N 0.777 116.511 115.700 0.057 0.000 2.568 143 S HA 0.312 4.782 4.470 -0.000 0.000 0.282 143 S C 0.667 175.265 174.600 -0.004 0.000 1.338 143 S CA -0.064 58.151 58.200 0.024 0.000 1.045 143 S CB 0.701 63.907 63.200 0.011 0.000 0.873 143 S HN 0.723 nan 8.310 nan 0.000 0.516 144 A N 3.487 126.296 122.820 -0.019 0.000 2.412 144 A HA 0.551 4.871 4.320 -0.000 0.000 0.253 144 A C 0.886 178.438 177.584 -0.054 0.000 1.334 144 A CA 0.777 52.785 52.037 -0.049 0.000 0.929 144 A CB -1.834 17.141 19.000 -0.043 0.000 0.983 144 A HN 1.791 nan 8.150 nan 0.000 0.508 145 K N 0.000 120.374 120.400 -0.043 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 145 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 145 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543