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 3e3f_1_A DATA FIRST_RESID 34 DATA SEQUENCE TPHYLWIGCS DSRAPAEKLT NLEPGELFVH RNVANQVIHT DFNCLSVVQY DATA SEQUENCE AVDVLKIEHI IICGHTNCGG IHAAMADKDL GLINNWLLHI RDIWFKHGHL DATA SEQUENCE LGKLSPEKRA DMLTKINVAE QVYNLGRTSI VKSAWERGQK LSLHGWVYDV DATA SEQUENCE NDGFLVDQGV MATSRETLEI SYRNAIARLS IL 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.627 174.700 -0.122 0.000 1.109 34 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 34 T CB 0.000 68.878 68.868 0.017 0.000 0.612 35 P HA 0.430 nan 4.420 nan 0.000 0.272 35 P C -0.146 177.238 177.300 0.140 0.000 1.223 35 P CA -0.182 62.913 63.100 -0.008 0.000 0.784 35 P CB 0.612 32.367 31.700 0.092 0.000 0.923 36 H N -0.793 118.352 119.070 0.124 0.000 3.241 36 H HA 0.275 4.837 4.556 0.010 0.000 0.260 36 H C -0.245 175.026 175.328 -0.096 0.000 1.084 36 H CA 0.191 56.242 56.048 0.006 0.000 1.203 36 H CB 0.014 29.774 29.762 -0.002 0.000 1.524 36 H HN 0.402 nan 8.280 nan 0.000 0.521 37 Y N 0.191 120.678 120.300 0.311 0.000 2.512 37 Y HA 0.406 4.962 4.550 0.010 0.000 0.348 37 Y C -0.679 175.412 175.900 0.318 0.000 0.990 37 Y CA -1.343 56.948 58.100 0.319 0.000 1.033 37 Y CB 2.489 41.131 38.460 0.303 0.000 1.259 37 Y HN -0.140 nan 8.280 nan 0.000 0.461 38 L N 3.389 124.886 121.223 0.456 0.000 2.333 38 L HA 0.484 4.830 4.340 0.010 0.000 0.280 38 L C -1.619 175.504 176.870 0.423 0.000 1.004 38 L CA -0.874 54.226 54.840 0.433 0.000 0.820 38 L CB 1.076 43.339 42.059 0.340 0.000 1.247 38 L HN 0.749 nan 8.230 nan 0.000 0.416 39 W N 8.022 129.435 121.300 0.188 0.000 2.417 39 W HA 0.487 5.153 4.660 0.009 0.000 0.315 39 W C -1.451 175.133 176.519 0.109 0.000 1.045 39 W CA -0.862 56.557 57.345 0.125 0.000 1.221 39 W CB 1.544 31.061 29.460 0.095 0.000 1.309 39 W HN 0.426 nan 8.180 nan 0.000 0.453 40 I N 6.809 127.380 120.570 0.001 0.000 2.307 40 I HA 0.388 4.564 4.170 0.010 0.000 0.289 40 I C 0.751 176.851 176.117 -0.028 0.000 1.021 40 I CA -0.145 61.196 61.300 0.067 0.000 1.224 40 I CB 0.779 38.826 38.000 0.078 0.000 1.376 40 I HN 0.404 nan 8.210 nan 0.000 0.470 41 G N 4.453 113.336 108.800 0.139 0.000 3.013 41 G HA2 0.502 4.468 3.960 0.010 0.000 0.278 41 G HA3 0.502 4.468 3.960 0.010 0.000 0.278 41 G C -1.456 173.502 174.900 0.096 0.000 1.353 41 G CA -0.487 44.718 45.100 0.175 0.000 1.043 41 G HN 0.609 nan 8.290 nan 0.000 0.523 42 C N -0.400 118.952 119.300 0.086 0.000 2.358 42 C HA 0.622 5.088 4.460 0.010 0.000 0.342 42 C C 2.071 177.060 174.990 -0.002 0.000 1.234 42 C CA -0.094 58.965 59.018 0.069 0.000 1.969 42 C CB 0.944 28.788 27.740 0.174 0.000 2.346 42 C HN 0.672 nan 8.230 nan 0.000 0.525 43 S N 2.560 118.258 115.700 -0.004 0.000 2.419 43 S HA -0.143 4.332 4.470 0.010 0.000 0.235 43 S C 1.368 175.955 174.600 -0.020 0.000 1.019 43 S CA 1.766 59.946 58.200 -0.034 0.000 0.982 43 S CB -0.230 62.939 63.200 -0.053 0.000 0.789 43 S HN 0.849 nan 8.310 nan 0.000 0.490 44 D N 1.730 122.141 120.400 0.019 0.000 2.077 44 D HA -0.055 4.591 4.640 0.010 0.000 0.196 44 D C 1.263 177.529 176.300 -0.057 0.000 0.986 44 D CA 0.931 54.952 54.000 0.036 0.000 0.829 44 D CB -0.661 40.259 40.800 0.199 0.000 0.983 44 D HN 0.473 nan 8.370 nan 0.000 0.453 45 S N 3.658 119.202 115.700 -0.260 0.000 3.106 45 S HA -0.093 4.383 4.470 0.010 0.000 0.363 45 S C 0.715 175.226 174.600 -0.149 0.000 1.191 45 S CA -0.655 57.284 58.200 -0.435 0.000 1.191 45 S CB 0.171 62.989 63.200 -0.637 0.000 0.884 45 S HN 0.121 nan 8.310 nan 0.000 0.526 46 R N 3.331 123.799 120.500 -0.053 0.000 2.770 46 R HA 0.040 4.385 4.340 0.010 0.000 0.275 46 R C 0.610 176.875 176.300 -0.059 0.000 0.972 46 R CA 0.888 56.975 56.100 -0.020 0.000 1.118 46 R CB -2.048 28.279 30.300 0.044 0.000 0.993 46 R HN 2.210 nan 8.270 nan 0.000 0.447 47 A N -0.141 122.639 122.820 -0.067 0.000 1.726 47 A HA -0.078 4.248 4.320 0.010 0.000 0.224 47 A C -1.949 175.531 177.584 -0.173 0.000 1.317 47 A CA 0.118 52.074 52.037 -0.135 0.000 0.685 47 A CB -1.663 17.204 19.000 -0.222 0.000 1.175 47 A HN 0.800 nan 8.150 nan 0.000 0.230 48 P HA 0.442 nan 4.420 nan 0.000 0.274 48 P C 1.238 178.330 177.300 -0.347 0.000 1.246 48 P CA 0.336 63.311 63.100 -0.208 0.000 0.795 48 P CB 0.794 32.393 31.700 -0.168 0.000 1.006 49 A N 1.972 124.463 122.820 -0.549 0.000 1.903 49 A HA -0.263 4.063 4.320 0.010 0.000 0.219 49 A C 1.871 179.060 177.584 -0.659 0.000 1.191 49 A CA 2.252 53.668 52.037 -1.035 0.000 0.638 49 A CB -1.488 16.691 19.000 -1.368 0.000 0.823 49 A HN 0.633 nan 8.150 nan 0.000 0.451 50 E N -0.445 119.514 120.200 -0.402 0.000 2.333 50 E HA -0.124 4.232 4.350 0.010 0.000 0.198 50 E C 1.844 178.322 176.600 -0.204 0.000 1.007 50 E CA 1.402 57.645 56.400 -0.261 0.000 0.845 50 E CB -0.119 29.477 29.700 -0.174 0.000 0.766 50 E HN 0.791 nan 8.360 nan 0.000 0.507 51 K N 0.596 120.871 120.400 -0.209 0.000 2.128 51 K HA 0.062 4.388 4.320 0.010 0.000 0.202 51 K C 1.815 178.333 176.600 -0.138 0.000 1.050 51 K CA 0.367 56.565 56.287 -0.147 0.000 0.966 51 K CB 0.061 32.483 32.500 -0.130 0.000 0.759 51 K HN 0.059 nan 8.250 nan 0.000 0.454 52 L N 1.486 122.593 121.223 -0.194 0.000 2.141 52 L HA -0.060 4.286 4.340 0.010 0.000 0.209 52 L C 1.313 178.156 176.870 -0.046 0.000 1.094 52 L CA 1.065 55.850 54.840 -0.093 0.000 0.763 52 L CB -0.644 41.371 42.059 -0.073 0.000 0.908 52 L HN 0.406 nan 8.230 nan 0.000 0.437 53 T N -3.208 111.237 114.554 -0.182 0.000 2.936 53 T HA 0.165 4.521 4.350 0.010 0.000 0.282 53 T C 0.624 175.243 174.700 -0.134 0.000 1.003 53 T CA -0.645 61.356 62.100 -0.165 0.000 1.005 53 T CB 1.205 69.916 68.868 -0.261 0.000 1.097 53 T HN 0.162 nan 8.240 nan 0.000 0.532 54 N N 0.752 119.382 118.700 -0.117 0.000 2.322 54 N HA 0.127 4.872 4.740 0.010 0.000 0.216 54 N C -0.370 175.083 175.510 -0.095 0.000 1.144 54 N CA -0.291 52.705 53.050 -0.090 0.000 0.830 54 N CB -0.631 37.817 38.487 -0.066 0.000 1.034 54 N HN 0.618 nan 8.380 nan 0.000 0.484 55 L N 0.978 122.121 121.223 -0.134 0.000 2.309 55 L HA 0.286 4.632 4.340 0.010 0.000 0.282 55 L C 0.859 177.668 176.870 -0.103 0.000 1.036 55 L CA -1.123 53.647 54.840 -0.118 0.000 0.806 55 L CB 1.078 43.034 42.059 -0.172 0.000 1.220 55 L HN 0.195 nan 8.230 nan 0.000 0.429 56 E N 3.283 123.444 120.200 -0.065 0.000 2.447 56 E HA 0.118 4.473 4.350 0.010 0.000 0.259 56 E C -2.584 173.980 176.600 -0.059 0.000 1.196 56 E CA -1.537 54.829 56.400 -0.056 0.000 0.995 56 E CB -0.522 29.157 29.700 -0.035 0.000 0.974 56 E HN 0.206 nan 8.360 nan 0.000 0.465 57 P HA 0.192 nan 4.420 nan 0.000 0.275 57 P C 0.617 177.912 177.300 -0.008 0.000 1.227 57 P CA 0.738 63.819 63.100 -0.031 0.000 0.781 57 P CB 0.994 32.675 31.700 -0.033 0.000 0.906 58 G N 2.660 111.472 108.800 0.019 0.000 2.697 58 G HA2 -0.202 3.763 3.960 0.010 0.000 0.200 58 G HA3 -0.202 3.763 3.960 0.010 0.000 0.200 58 G C 0.854 175.760 174.900 0.009 0.000 1.106 58 G CA -0.273 44.838 45.100 0.017 0.000 0.748 58 G HN 0.508 nan 8.290 nan 0.000 0.503 59 E N 0.127 120.329 120.200 0.002 0.000 2.474 59 E HA 0.312 4.668 4.350 0.010 0.000 0.194 59 E C 0.285 176.981 176.600 0.159 0.000 1.041 59 E CA 0.077 56.485 56.400 0.013 0.000 0.874 59 E CB 0.415 30.127 29.700 0.020 0.000 0.914 59 E HN 0.424 nan 8.360 nan 0.000 0.498 60 L N 1.091 122.400 121.223 0.143 0.000 2.307 60 L HA 0.338 4.684 4.340 0.010 0.000 0.284 60 L C -0.635 176.416 176.870 0.302 0.000 1.023 60 L CA -0.755 54.212 54.840 0.211 0.000 0.810 60 L CB 1.121 43.215 42.059 0.059 0.000 1.231 60 L HN -0.101 nan 8.230 nan 0.000 0.423 61 F N 3.751 123.810 119.950 0.181 0.000 2.436 61 F HA 0.685 5.218 4.527 0.011 0.000 0.340 61 F C -0.506 175.422 175.800 0.213 0.000 1.113 61 F CA -0.724 57.381 58.000 0.176 0.000 1.022 61 F CB 1.525 40.637 39.000 0.186 0.000 1.128 61 F HN -0.001 nan 8.300 nan 0.000 0.466 62 V N 5.189 125.031 119.914 -0.121 0.000 2.638 62 V HA 0.327 4.453 4.120 0.010 0.000 0.306 62 V C -1.304 174.776 176.094 -0.024 0.000 1.052 62 V CA -0.804 61.512 62.300 0.027 0.000 0.885 62 V CB 1.690 33.522 31.823 0.016 0.000 0.999 62 V HN 0.781 nan 8.190 nan 0.000 0.424 63 H N 4.254 123.332 119.070 0.013 0.000 2.538 63 H HA 0.764 5.326 4.556 0.009 0.000 0.353 63 H C -0.636 174.734 175.328 0.070 0.000 1.109 63 H CA -0.668 55.381 56.048 0.001 0.000 1.192 63 H CB 1.471 31.243 29.762 0.018 0.000 1.555 63 H HN 0.608 nan 8.280 nan 0.000 0.518 64 R N 3.486 123.640 120.500 -0.576 0.000 2.621 64 R HA 0.338 4.684 4.340 0.010 0.000 0.284 64 R C -1.082 174.889 176.300 -0.548 0.000 0.998 64 R CA -1.044 54.814 56.100 -0.404 0.000 0.895 64 R CB 1.651 31.853 30.300 -0.163 0.000 1.195 64 R HN 0.923 nan 8.270 nan 0.000 0.450 65 N N -1.157 117.375 118.700 -0.279 0.000 2.972 65 N HA 0.231 4.977 4.740 0.010 0.000 0.262 65 N C -1.224 174.324 175.510 0.064 0.000 1.478 65 N CA -0.859 52.123 53.050 -0.114 0.000 0.841 65 N CB 0.906 39.441 38.487 0.080 0.000 1.512 65 N HN 0.108 nan 8.380 nan 0.000 0.548 66 V N 0.408 120.378 119.914 0.094 0.000 2.446 66 V HA 0.460 4.586 4.120 0.010 0.000 0.276 66 V C 1.002 177.348 176.094 0.420 0.000 1.030 66 V CA 0.557 62.989 62.300 0.220 0.000 1.033 66 V CB -0.470 31.428 31.823 0.125 0.000 0.993 66 V HN 1.221 nan 8.190 nan 0.000 0.477 67 A N 5.377 128.364 122.820 0.278 0.000 2.969 67 A HA -0.187 4.139 4.320 0.010 0.000 0.252 67 A C 0.922 178.625 177.584 0.198 0.000 1.377 67 A CA 0.636 52.811 52.037 0.229 0.000 0.859 67 A CB -2.182 16.934 19.000 0.193 0.000 1.077 67 A HN 1.994 nan 8.150 nan 0.000 0.671 68 N N -1.719 117.103 118.700 0.203 0.000 2.699 68 N HA -0.244 4.502 4.740 0.010 0.000 0.256 68 N C -0.228 175.358 175.510 0.127 0.000 0.993 68 N CA 1.606 54.748 53.050 0.154 0.000 0.759 68 N CB -1.438 37.124 38.487 0.126 0.000 0.906 68 N HN 0.927 nan 8.380 nan 0.000 0.541 69 Q N -0.066 119.832 119.800 0.163 0.000 2.230 69 Q HA 0.528 4.874 4.340 0.010 0.000 0.248 69 Q C -0.115 175.901 176.000 0.027 0.000 0.915 69 Q CA -0.663 55.157 55.803 0.029 0.000 0.900 69 Q CB 2.045 30.692 28.738 -0.151 0.000 1.229 69 Q HN 0.237 nan 8.270 nan 0.000 0.439 70 V N 4.237 124.100 119.914 -0.086 0.000 2.276 70 V HA 0.306 4.432 4.120 0.010 0.000 0.268 70 V C -0.321 175.614 176.094 -0.266 0.000 1.032 70 V CA -0.334 61.902 62.300 -0.107 0.000 0.810 70 V CB 0.497 32.279 31.823 -0.068 0.000 1.060 70 V HN 0.631 nan 8.190 nan 0.000 0.446 71 I N 3.850 124.215 120.570 -0.342 0.000 2.395 71 I HA 0.291 4.467 4.170 0.010 0.000 0.289 71 I C 1.679 177.600 176.117 -0.326 0.000 1.023 71 I CA -0.485 60.485 61.300 -0.549 0.000 1.350 71 I CB 1.044 38.589 38.000 -0.760 0.000 1.409 71 I HN 0.588 nan 8.210 nan 0.000 0.507 72 H N 3.347 122.302 119.070 -0.192 0.000 2.426 72 H HA -0.125 4.437 4.556 0.010 0.000 0.298 72 H C 1.435 176.696 175.328 -0.112 0.000 1.107 72 H CA 1.920 57.888 56.048 -0.134 0.000 1.298 72 H CB -0.393 29.307 29.762 -0.102 0.000 1.377 72 H HN 0.652 nan 8.280 nan 0.000 0.519 73 T N -1.557 113.012 114.554 0.026 0.000 3.266 73 T HA 0.110 4.466 4.350 0.010 0.000 0.278 73 T C -0.032 174.695 174.700 0.046 0.000 1.010 73 T CA -0.510 61.608 62.100 0.031 0.000 0.909 73 T CB 0.064 68.975 68.868 0.072 0.000 1.122 73 T HN 0.006 nan 8.240 nan 0.000 0.536 74 D N 0.607 121.015 120.400 0.012 0.000 2.428 74 D HA 0.305 4.951 4.640 0.010 0.000 0.221 74 D C 0.550 176.896 176.300 0.076 0.000 1.123 74 D CA -1.239 52.819 54.000 0.097 0.000 0.869 74 D CB 0.113 40.984 40.800 0.119 0.000 1.032 74 D HN 0.123 nan 8.370 nan 0.000 0.506 75 F N 3.374 123.348 119.950 0.041 0.000 2.126 75 F HA -0.223 4.310 4.527 0.009 0.000 0.299 75 F C 2.159 177.957 175.800 -0.003 0.000 1.096 75 F CA 1.163 59.173 58.000 0.017 0.000 1.255 75 F CB -0.017 38.995 39.000 0.020 0.000 0.997 75 F HN 0.440 nan 8.300 nan 0.000 0.479 76 N N 0.178 119.007 118.700 0.216 0.000 2.006 76 N HA -0.271 4.475 4.740 0.010 0.000 0.196 76 N C 2.230 177.684 175.510 -0.094 0.000 1.057 76 N CA 2.029 55.137 53.050 0.097 0.000 0.853 76 N CB -1.137 37.423 38.487 0.122 0.000 1.051 76 N HN 0.431 nan 8.380 nan 0.000 0.423 77 C N 0.887 120.081 119.300 -0.175 0.000 2.446 77 C HA 0.099 4.565 4.460 0.010 0.000 0.277 77 C C 2.953 177.818 174.990 -0.208 0.000 1.275 77 C CA 0.210 58.983 59.018 -0.408 0.000 1.727 77 C CB -1.417 26.214 27.740 -0.183 0.000 2.010 77 C HN 0.513 nan 8.230 nan 0.000 0.486 78 L N 0.522 121.661 121.223 -0.140 0.000 2.131 78 L HA -0.098 4.248 4.340 0.010 0.000 0.210 78 L C 2.777 179.573 176.870 -0.124 0.000 1.092 78 L CA 1.622 56.371 54.840 -0.153 0.000 0.759 78 L CB -0.670 41.255 42.059 -0.222 0.000 0.903 78 L HN 0.393 nan 8.230 nan 0.000 0.435 79 S N -0.492 115.155 115.700 -0.088 0.000 2.368 79 S HA -0.151 4.325 4.470 0.010 0.000 0.225 79 S C 2.008 176.664 174.600 0.093 0.000 1.030 79 S CA 1.133 59.347 58.200 0.023 0.000 0.999 79 S CB -0.127 63.145 63.200 0.120 0.000 0.844 79 S HN 0.185 nan 8.310 nan 0.000 0.459 80 V N 1.387 121.326 119.914 0.042 0.000 2.261 80 V HA -0.150 3.976 4.120 0.010 0.000 0.246 80 V C 2.331 178.567 176.094 0.237 0.000 1.047 80 V CA 1.529 63.932 62.300 0.171 0.000 1.015 80 V CB -0.859 30.963 31.823 -0.002 0.000 0.642 80 V HN 0.336 nan 8.190 nan 0.000 0.446 81 V N -0.051 119.912 119.914 0.083 0.000 2.324 81 V HA -0.320 3.805 4.120 0.010 0.000 0.250 81 V C 2.527 178.637 176.094 0.026 0.000 1.060 81 V CA 2.372 64.700 62.300 0.045 0.000 1.042 81 V CB -0.682 31.118 31.823 -0.038 0.000 0.650 81 V HN 0.589 nan 8.190 nan 0.000 0.450 82 Q N -0.798 119.017 119.800 0.025 0.000 2.049 82 Q HA -0.224 4.121 4.340 0.010 0.000 0.198 82 Q C 2.275 178.306 176.000 0.051 0.000 0.971 82 Q CA 2.069 57.874 55.803 0.003 0.000 0.833 82 Q CB -0.390 28.341 28.738 -0.013 0.000 0.896 82 Q HN 0.718 nan 8.270 nan 0.000 0.434 83 Y N 0.972 121.274 120.300 0.002 0.000 2.165 83 Y HA -0.229 4.327 4.550 0.010 0.000 0.286 83 Y C 2.156 178.014 175.900 -0.071 0.000 1.155 83 Y CA 2.017 60.114 58.100 -0.005 0.000 1.164 83 Y CB -0.608 37.895 38.460 0.072 0.000 0.978 83 Y HN 0.194 nan 8.280 nan 0.000 0.513 84 A N -0.758 122.042 122.820 -0.033 0.000 1.883 84 A HA -0.165 4.161 4.320 0.010 0.000 0.217 84 A C 2.312 179.776 177.584 -0.201 0.000 1.186 84 A CA 2.440 54.371 52.037 -0.175 0.000 0.624 84 A CB -1.245 17.816 19.000 0.102 0.000 0.822 84 A HN 0.341 nan 8.150 nan 0.000 0.444 85 V N -0.122 119.712 119.914 -0.134 0.000 2.374 85 V HA -0.101 4.025 4.120 0.010 0.000 0.241 85 V C 2.015 178.016 176.094 -0.155 0.000 1.034 85 V CA 1.884 64.097 62.300 -0.145 0.000 1.037 85 V CB -0.697 31.038 31.823 -0.146 0.000 0.682 85 V HN 0.433 nan 8.190 nan 0.000 0.463 86 D N -0.076 120.241 120.400 -0.139 0.000 2.162 86 D HA -0.054 4.591 4.640 0.010 0.000 0.203 86 D C 1.938 178.149 176.300 -0.147 0.000 0.967 86 D CA 1.117 55.045 54.000 -0.120 0.000 0.840 86 D CB 0.229 40.982 40.800 -0.079 0.000 0.972 86 D HN 0.339 nan 8.370 nan 0.000 0.482 87 V N 0.136 119.912 119.914 -0.230 0.000 2.743 87 V HA 0.053 4.179 4.120 0.010 0.000 0.237 87 V C 2.263 178.143 176.094 -0.356 0.000 1.113 87 V CA 0.303 62.433 62.300 -0.282 0.000 1.141 87 V CB -0.079 31.529 31.823 -0.359 0.000 0.873 87 V HN 0.064 nan 8.190 nan 0.000 0.486 88 L N 0.103 121.013 121.223 -0.522 0.000 2.478 88 L HA 0.091 4.437 4.340 0.010 0.000 0.223 88 L C 0.905 177.625 176.870 -0.250 0.000 1.140 88 L CA 0.296 54.880 54.840 -0.426 0.000 0.842 88 L CB -0.294 41.416 42.059 -0.581 0.000 0.953 88 L HN 0.298 nan 8.230 nan 0.000 0.452 89 K N -0.118 120.149 120.400 -0.221 0.000 3.069 89 K HA -0.185 4.141 4.320 0.010 0.000 0.267 89 K C -0.040 176.465 176.600 -0.158 0.000 1.082 89 K CA 0.666 56.854 56.287 -0.165 0.000 0.782 89 K CB -2.557 29.862 32.500 -0.136 0.000 1.230 89 K HN 0.292 nan 8.250 nan 0.000 0.488 90 I N 1.143 121.619 120.570 -0.155 0.000 2.775 90 I HA -0.137 4.039 4.170 0.010 0.000 0.290 90 I C 1.659 177.672 176.117 -0.173 0.000 1.203 90 I CA 0.868 62.097 61.300 -0.119 0.000 1.433 90 I CB 0.316 38.289 38.000 -0.045 0.000 1.354 90 I HN 0.132 nan 8.210 nan 0.000 0.579 91 E N 4.300 124.327 120.200 -0.288 0.000 2.498 91 E HA 0.145 4.501 4.350 0.010 0.000 0.203 91 E C -0.787 175.378 176.600 -0.725 0.000 1.013 91 E CA 0.079 56.188 56.400 -0.486 0.000 0.927 91 E CB 0.356 29.700 29.700 -0.593 0.000 1.012 91 E HN 0.513 nan 8.360 nan 0.000 0.482 92 H N 0.175 119.204 119.070 -0.067 0.000 2.934 92 H HA 0.363 4.924 4.556 0.010 0.000 0.340 92 H C -0.555 174.849 175.328 0.127 0.000 1.008 92 H CA -0.557 55.530 56.048 0.064 0.000 1.317 92 H CB 1.402 31.235 29.762 0.118 0.000 1.670 92 H HN -0.052 nan 8.280 nan 0.000 0.516 93 I N 4.185 124.872 120.570 0.196 0.000 2.377 93 I HA 0.359 4.535 4.170 0.010 0.000 0.293 93 I C -0.080 176.061 176.117 0.041 0.000 0.987 93 I CA -0.709 60.668 61.300 0.129 0.000 1.185 93 I CB 1.752 39.775 38.000 0.040 0.000 1.341 93 I HN 0.341 nan 8.210 nan 0.000 0.455 94 I N 6.609 127.136 120.570 -0.072 0.000 2.410 94 I HA 0.371 4.547 4.170 0.010 0.000 0.286 94 I C -0.229 175.587 176.117 -0.502 0.000 1.009 94 I CA -0.348 60.698 61.300 -0.424 0.000 1.111 94 I CB 1.796 39.370 38.000 -0.710 0.000 1.262 94 I HN 0.372 nan 8.210 nan 0.000 0.443 95 I N 5.709 126.037 120.570 -0.403 0.000 2.337 95 I HA 0.191 4.366 4.170 0.010 0.000 0.291 95 I C -0.174 175.731 176.117 -0.354 0.000 1.046 95 I CA -0.229 60.884 61.300 -0.312 0.000 1.324 95 I CB 1.028 38.948 38.000 -0.133 0.000 1.409 95 I HN 0.566 nan 8.210 nan 0.000 0.494 96 C N 6.417 125.477 119.300 -0.399 0.000 2.298 96 C HA 0.782 5.248 4.460 0.010 0.000 0.323 96 C C 0.737 175.787 174.990 0.101 0.000 1.284 96 C CA -0.179 58.759 59.018 -0.132 0.000 1.577 96 C CB -0.183 27.423 27.740 -0.223 0.000 2.249 96 C HN 0.945 nan 8.230 nan 0.000 0.497 97 G N 3.510 112.429 108.800 0.198 0.000 2.521 97 G HA2 0.734 4.700 3.960 0.010 0.000 0.323 97 G HA3 0.734 4.700 3.960 0.010 0.000 0.323 97 G C -1.139 173.977 174.900 0.361 0.000 1.211 97 G CA -0.385 44.865 45.100 0.250 0.000 0.979 97 G HN 1.065 nan 8.290 nan 0.000 0.490 98 H N -2.803 116.351 119.070 0.140 0.000 3.012 98 H HA 0.659 5.220 4.556 0.009 0.000 0.367 98 H C 0.066 175.435 175.328 0.068 0.000 1.211 98 H CA -0.608 55.520 56.048 0.133 0.000 1.139 98 H CB 1.201 31.090 29.762 0.211 0.000 1.838 98 H HN 0.674 nan 8.280 nan 0.000 0.550 99 T N -0.147 114.356 114.554 -0.087 0.000 2.766 99 T HA 0.132 4.488 4.350 0.010 0.000 0.295 99 T C 0.265 174.859 174.700 -0.177 0.000 1.024 99 T CA -0.278 61.739 62.100 -0.140 0.000 1.018 99 T CB 0.024 68.832 68.868 -0.100 0.000 1.002 99 T HN 0.840 nan 8.240 nan 0.000 0.532 100 N N -1.260 117.409 118.700 -0.051 0.000 2.705 100 N HA -0.155 4.590 4.740 0.010 0.000 0.255 100 N C -0.499 174.965 175.510 -0.076 0.000 1.008 100 N CA 0.550 53.616 53.050 0.027 0.000 0.742 100 N CB -1.960 36.522 38.487 -0.009 0.000 0.906 100 N HN 0.913 nan 8.380 nan 0.000 0.541 101 C N -0.910 118.321 119.300 -0.114 0.000 2.273 101 C HA 0.691 5.157 4.460 0.010 0.000 0.328 101 C C 2.168 177.244 174.990 0.143 0.000 1.275 101 C CA -0.045 58.844 59.018 -0.215 0.000 1.704 101 C CB 0.190 27.630 27.740 -0.501 0.000 2.326 101 C HN 0.611 nan 8.230 nan 0.000 0.517 102 G N 4.117 112.994 108.800 0.128 0.000 2.448 102 G HA2 -0.015 3.951 3.960 0.010 0.000 0.219 102 G HA3 -0.015 3.951 3.960 0.010 0.000 0.219 102 G C 1.444 176.430 174.900 0.142 0.000 1.127 102 G CA 1.130 46.296 45.100 0.111 0.000 0.766 102 G HN 1.067 nan 8.290 nan 0.000 0.552 103 G N 1.157 110.047 108.800 0.150 0.000 2.414 103 G HA2 -0.125 3.841 3.960 0.010 0.000 0.215 103 G HA3 -0.125 3.841 3.960 0.010 0.000 0.215 103 G C 1.659 176.622 174.900 0.105 0.000 1.188 103 G CA 0.740 45.929 45.100 0.150 0.000 0.783 103 G HN 0.261 nan 8.290 nan 0.000 0.537 104 I N 1.098 121.702 120.570 0.057 0.000 2.151 104 I HA -0.190 3.986 4.170 0.010 0.000 0.243 104 I C 2.455 178.504 176.117 -0.113 0.000 1.080 104 I CA 1.407 62.672 61.300 -0.060 0.000 1.339 104 I CB -1.273 36.644 38.000 -0.139 0.000 1.039 104 I HN 0.286 nan 8.210 nan 0.000 0.409 105 H N 0.206 119.236 119.070 -0.068 0.000 2.389 105 H HA -0.029 4.532 4.556 0.009 0.000 0.299 105 H C 2.164 177.473 175.328 -0.032 0.000 1.081 105 H CA 1.518 57.525 56.048 -0.068 0.000 1.345 105 H CB 0.177 29.910 29.762 -0.049 0.000 1.393 105 H HN 0.330 nan 8.280 nan 0.000 0.520 106 A N 1.049 123.946 122.820 0.128 0.000 1.968 106 A HA 0.049 4.375 4.320 0.010 0.000 0.217 106 A C 2.663 180.299 177.584 0.087 0.000 1.169 106 A CA 1.065 53.163 52.037 0.101 0.000 0.638 106 A CB -0.524 18.539 19.000 0.104 0.000 0.812 106 A HN 0.400 nan 8.150 nan 0.000 0.446 107 A N -0.341 122.519 122.820 0.067 0.000 1.940 107 A HA -0.168 4.158 4.320 0.010 0.000 0.219 107 A C 2.209 179.845 177.584 0.087 0.000 1.176 107 A CA 1.964 54.044 52.037 0.072 0.000 0.631 107 A CB -0.490 18.535 19.000 0.041 0.000 0.814 107 A HN 0.533 nan 8.150 nan 0.000 0.446 108 M N -0.625 118.946 119.600 -0.049 0.000 2.334 108 M HA 0.137 4.623 4.480 0.010 0.000 0.266 108 M C 1.213 177.585 176.300 0.120 0.000 1.082 108 M CA 0.482 55.675 55.300 -0.178 0.000 1.141 108 M CB -0.188 32.104 32.600 -0.512 0.000 1.380 108 M HN 0.376 nan 8.290 nan 0.000 0.440 109 A N 0.740 123.622 122.820 0.102 0.000 2.425 109 A HA 0.058 4.384 4.320 0.010 0.000 0.249 109 A C -0.333 177.347 177.584 0.161 0.000 1.084 109 A CA -0.210 51.905 52.037 0.130 0.000 0.781 109 A CB 0.043 19.100 19.000 0.096 0.000 1.019 109 A HN 0.186 nan 8.150 nan 0.000 0.490 110 D N 1.878 122.369 120.400 0.153 0.000 2.845 110 D HA 0.184 4.830 4.640 0.010 0.000 0.235 110 D C -0.245 176.110 176.300 0.092 0.000 1.158 110 D CA 0.473 54.549 54.000 0.128 0.000 0.990 110 D CB 0.067 40.938 40.800 0.118 0.000 1.094 110 D HN 0.236 nan 8.370 nan 0.000 0.486 111 K N 0.750 121.201 120.400 0.086 0.000 2.221 111 K HA 0.213 4.539 4.320 0.010 0.000 0.258 111 K C -0.351 176.286 176.600 0.061 0.000 0.944 111 K CA -0.844 55.483 56.287 0.066 0.000 0.823 111 K CB 1.933 34.470 32.500 0.061 0.000 1.113 111 K HN -0.011 nan 8.250 nan 0.000 0.431 112 D N 3.725 124.154 120.400 0.050 0.000 2.435 112 D HA 0.092 4.738 4.640 0.010 0.000 0.230 112 D C 0.235 176.560 176.300 0.041 0.000 1.215 112 D CA -0.107 53.920 54.000 0.044 0.000 0.947 112 D CB -0.029 40.793 40.800 0.037 0.000 1.048 112 D HN 0.413 nan 8.370 nan 0.000 0.512 113 L N 2.565 123.817 121.223 0.047 0.000 2.640 113 L HA 0.413 4.758 4.340 0.010 0.000 0.230 113 L C 1.532 178.427 176.870 0.041 0.000 1.123 113 L CA 0.099 54.965 54.840 0.044 0.000 0.900 113 L CB -0.391 41.699 42.059 0.052 0.000 1.146 113 L HN 0.649 nan 8.230 nan 0.000 0.484 114 G N 0.520 109.346 108.800 0.043 0.000 2.445 114 G HA2 -0.311 3.655 3.960 0.010 0.000 0.212 114 G HA3 -0.311 3.655 3.960 0.010 0.000 0.212 114 G C 0.197 175.127 174.900 0.051 0.000 1.217 114 G CA -0.062 45.062 45.100 0.040 0.000 1.002 114 G HN -0.038 nan 8.290 nan 0.000 0.574 115 L N 0.287 121.538 121.223 0.047 0.000 2.021 115 L HA -0.050 4.296 4.340 0.010 0.000 0.215 115 L C 2.744 179.671 176.870 0.095 0.000 1.074 115 L CA 3.268 58.145 54.840 0.061 0.000 0.760 115 L CB -0.664 41.420 42.059 0.042 0.000 0.889 115 L HN 0.907 nan 8.230 nan 0.000 0.433 116 I N -0.012 120.608 120.570 0.083 0.000 2.399 116 I HA -0.337 3.839 4.170 0.010 0.000 0.254 116 I C 2.079 178.306 176.117 0.184 0.000 1.146 116 I CA 1.624 62.999 61.300 0.124 0.000 1.412 116 I CB -0.765 37.281 38.000 0.078 0.000 1.076 116 I HN 0.461 nan 8.210 nan 0.000 0.432 117 N N 0.262 119.039 118.700 0.128 0.000 2.223 117 N HA -0.175 4.571 4.740 0.010 0.000 0.185 117 N C 1.469 177.047 175.510 0.114 0.000 1.016 117 N CA 1.149 54.267 53.050 0.114 0.000 0.863 117 N CB -0.213 38.320 38.487 0.076 0.000 0.983 117 N HN 0.486 nan 8.380 nan 0.000 0.429 118 N N 0.445 119.221 118.700 0.128 0.000 2.188 118 N HA -0.186 4.560 4.740 0.010 0.000 0.184 118 N C 1.376 176.998 175.510 0.186 0.000 1.018 118 N CA 0.713 53.829 53.050 0.110 0.000 0.858 118 N CB -0.305 38.253 38.487 0.117 0.000 0.989 118 N HN 0.499 nan 8.380 nan 0.000 0.426 119 W N 2.045 123.390 121.300 0.076 0.000 2.363 119 W HA -0.027 4.638 4.660 0.007 0.000 0.296 119 W C 1.272 177.884 176.519 0.155 0.000 1.212 119 W CA 0.631 58.057 57.345 0.136 0.000 1.260 119 W CB -0.061 29.456 29.460 0.095 0.000 1.131 119 W HN 0.012 nan 8.180 nan 0.000 0.530 120 L N 0.504 121.859 121.223 0.219 0.000 2.492 120 L HA -0.098 4.248 4.340 0.010 0.000 0.223 120 L C 2.349 179.230 176.870 0.017 0.000 1.132 120 L CA -0.027 54.882 54.840 0.115 0.000 0.850 120 L CB -0.587 41.572 42.059 0.166 0.000 0.966 120 L HN -0.083 nan 8.230 nan 0.000 0.454 121 L N -0.686 120.508 121.223 -0.047 0.000 2.265 121 L HA -0.229 4.117 4.340 0.010 0.000 0.215 121 L C 2.626 179.362 176.870 -0.223 0.000 1.117 121 L CA 0.837 55.583 54.840 -0.157 0.000 0.782 121 L CB -0.541 41.390 42.059 -0.215 0.000 0.914 121 L HN 0.416 nan 8.230 nan 0.000 0.441 122 H N -0.619 118.359 119.070 -0.152 0.000 2.389 122 H HA -0.096 4.466 4.556 0.010 0.000 0.299 122 H C 2.226 177.490 175.328 -0.106 0.000 1.081 122 H CA 1.206 57.151 56.048 -0.173 0.000 1.345 122 H CB 0.274 29.853 29.762 -0.305 0.000 1.393 122 H HN 0.224 nan 8.280 nan 0.000 0.520 123 I N 0.955 121.545 120.570 0.034 0.000 2.315 123 I HA -0.179 3.997 4.170 0.010 0.000 0.248 123 I C 2.358 178.544 176.117 0.113 0.000 1.117 123 I CA 0.956 62.293 61.300 0.062 0.000 1.404 123 I CB -0.703 37.327 38.000 0.050 0.000 1.071 123 I HN 0.160 nan 8.210 nan 0.000 0.419 124 R N 0.470 121.004 120.500 0.056 0.000 2.090 124 R HA -0.126 4.219 4.340 0.010 0.000 0.228 124 R C 1.832 178.018 176.300 -0.190 0.000 1.110 124 R CA 1.139 57.251 56.100 0.019 0.000 0.973 124 R CB -0.267 29.932 30.300 -0.168 0.000 0.869 124 R HN 0.324 nan 8.270 nan 0.000 0.440 125 D N 1.085 121.373 120.400 -0.187 0.000 2.133 125 D HA -0.199 4.447 4.640 0.010 0.000 0.192 125 D C 1.888 178.255 176.300 0.112 0.000 1.001 125 D CA 1.319 55.270 54.000 -0.081 0.000 0.844 125 D CB -0.217 40.550 40.800 -0.054 0.000 0.944 125 D HN 0.232 nan 8.370 nan 0.000 0.447 126 I N -0.224 120.447 120.570 0.169 0.000 2.179 126 I HA -0.239 3.937 4.170 0.010 0.000 0.242 126 I C 2.382 178.758 176.117 0.432 0.000 1.088 126 I CA 0.640 62.105 61.300 0.276 0.000 1.357 126 I CB -0.211 37.938 38.000 0.248 0.000 1.051 126 I HN 0.126 nan 8.210 nan 0.000 0.409 127 W N 1.889 123.319 121.300 0.216 0.000 2.321 127 W HA -0.267 4.397 4.660 0.007 0.000 0.306 127 W C 2.193 178.949 176.519 0.396 0.000 1.217 127 W CA 1.522 59.042 57.345 0.291 0.000 1.257 127 W CB -0.962 28.679 29.460 0.302 0.000 1.145 127 W HN 0.097 nan 8.180 nan 0.000 0.509 128 F N 0.337 120.348 119.950 0.101 0.000 2.206 128 F HA -0.138 4.396 4.527 0.010 0.000 0.298 128 F C 2.582 178.366 175.800 -0.026 0.000 1.090 128 F CA 1.421 59.370 58.000 -0.086 0.000 1.323 128 F CB -0.621 38.312 39.000 -0.113 0.000 1.028 128 F HN -0.216 nan 8.300 nan 0.000 0.492 129 K N -0.139 120.371 120.400 0.184 0.000 2.209 129 K HA -0.178 4.148 4.320 0.010 0.000 0.204 129 K C 0.903 177.381 176.600 -0.204 0.000 1.048 129 K CA 1.383 57.647 56.287 -0.039 0.000 0.940 129 K CB -0.128 32.311 32.500 -0.101 0.000 0.729 129 K HN 0.337 nan 8.250 nan 0.000 0.451 130 H N -1.299 117.887 119.070 0.194 0.000 2.486 130 H HA 0.141 4.702 4.556 0.009 0.000 0.284 130 H C 1.427 176.867 175.328 0.188 0.000 1.103 130 H CA 0.340 56.493 56.048 0.174 0.000 1.089 130 H CB 0.916 30.777 29.762 0.166 0.000 1.603 130 H HN 0.374 nan 8.280 nan 0.000 0.557 131 G N 0.640 109.564 108.800 0.207 0.000 2.505 131 G HA2 -0.337 3.629 3.960 0.010 0.000 0.220 131 G HA3 -0.337 3.629 3.960 0.010 0.000 0.220 131 G C 1.534 176.505 174.900 0.118 0.000 1.145 131 G CA 0.901 46.063 45.100 0.102 0.000 0.761 131 G HN 0.473 nan 8.290 nan 0.000 0.571 132 H N 0.137 119.229 119.070 0.037 0.000 2.293 132 H HA -0.080 4.482 4.556 0.010 0.000 0.300 132 H C 2.559 177.923 175.328 0.059 0.000 1.082 132 H CA 1.620 57.686 56.048 0.029 0.000 1.308 132 H CB -0.207 29.565 29.762 0.017 0.000 1.375 132 H HN 0.244 nan 8.280 nan 0.000 0.495 133 L N 1.390 122.704 121.223 0.152 0.000 1.971 133 L HA -0.194 4.152 4.340 0.010 0.000 0.215 133 L C 2.573 179.460 176.870 0.029 0.000 1.072 133 L CA 1.597 56.482 54.840 0.076 0.000 0.758 133 L CB -1.338 40.808 42.059 0.145 0.000 0.889 133 L HN 0.324 nan 8.230 nan 0.000 0.433 134 L N -0.475 120.814 121.223 0.111 0.000 2.083 134 L HA -0.113 4.233 4.340 0.010 0.000 0.209 134 L C 2.530 179.452 176.870 0.087 0.000 1.083 134 L CA 1.224 56.137 54.840 0.121 0.000 0.752 134 L CB -1.259 40.955 42.059 0.258 0.000 0.899 134 L HN 0.514 nan 8.230 nan 0.000 0.433 135 G N -0.258 108.580 108.800 0.064 0.000 2.462 135 G HA2 -0.262 3.704 3.960 0.010 0.000 0.220 135 G HA3 -0.262 3.704 3.960 0.010 0.000 0.220 135 G C 1.688 176.557 174.900 -0.052 0.000 1.121 135 G CA 0.605 45.709 45.100 0.006 0.000 0.758 135 G HN 0.315 nan 8.290 nan 0.000 0.559 136 K N -0.996 119.341 120.400 -0.105 0.000 2.148 136 K HA 0.058 4.384 4.320 0.010 0.000 0.204 136 K C 0.464 177.035 176.600 -0.050 0.000 1.050 136 K CA -0.031 56.193 56.287 -0.106 0.000 0.942 136 K CB -0.117 32.298 32.500 -0.142 0.000 0.724 136 K HN 0.139 nan 8.250 nan 0.000 0.446 137 L N 0.984 122.190 121.223 -0.029 0.000 2.452 137 L HA 0.047 4.393 4.340 0.010 0.000 0.267 137 L C 0.646 177.509 176.870 -0.013 0.000 1.188 137 L CA 0.278 55.106 54.840 -0.020 0.000 0.821 137 L CB 0.891 42.940 42.059 -0.018 0.000 1.102 137 L HN -0.047 nan 8.230 nan 0.000 0.470 138 S N 3.040 118.731 115.700 -0.014 0.000 2.546 138 S HA 0.081 4.557 4.470 0.010 0.000 0.290 138 S C -1.442 173.152 174.600 -0.010 0.000 1.290 138 S CA -0.787 57.407 58.200 -0.010 0.000 1.069 138 S CB 0.391 63.584 63.200 -0.012 0.000 0.846 138 S HN 0.470 nan 8.310 nan 0.000 0.495 139 P HA -0.137 nan 4.420 nan 0.000 0.217 139 P C 1.041 178.329 177.300 -0.019 0.000 1.148 139 P CA 1.115 64.215 63.100 -0.001 0.000 0.834 139 P CB 0.102 31.811 31.700 0.014 0.000 0.783 140 E N -0.547 119.644 120.200 -0.015 0.000 2.347 140 E HA -0.116 4.239 4.350 0.010 0.000 0.196 140 E C 1.221 177.801 176.600 -0.032 0.000 1.008 140 E CA 0.641 57.031 56.400 -0.017 0.000 0.852 140 E CB 0.012 29.707 29.700 -0.009 0.000 0.783 140 E HN 0.196 nan 8.360 nan 0.000 0.505 141 K N -0.156 120.221 120.400 -0.037 0.000 2.374 141 K HA 0.073 4.399 4.320 0.010 0.000 0.196 141 K C 1.595 178.153 176.600 -0.069 0.000 1.023 141 K CA -0.050 56.209 56.287 -0.047 0.000 1.103 141 K CB 0.404 32.883 32.500 -0.035 0.000 0.848 141 K HN -0.003 nan 8.250 nan 0.000 0.528 142 R N 0.705 121.152 120.500 -0.088 0.000 2.100 142 R HA 0.068 4.413 4.340 0.010 0.000 0.220 142 R C 2.117 178.297 176.300 -0.200 0.000 1.091 142 R CA 0.961 56.989 56.100 -0.121 0.000 0.986 142 R CB 0.030 30.261 30.300 -0.115 0.000 0.888 142 R HN 0.116 nan 8.270 nan 0.000 0.444 143 A N 1.011 123.687 122.820 -0.241 0.000 1.930 143 A HA -0.162 4.163 4.320 0.010 0.000 0.217 143 A C 1.427 178.872 177.584 -0.232 0.000 1.175 143 A CA 1.748 53.582 52.037 -0.338 0.000 0.627 143 A CB -0.342 18.367 19.000 -0.484 0.000 0.815 143 A HN 0.229 nan 8.150 nan 0.000 0.443 144 D N -1.081 119.228 120.400 -0.151 0.000 2.178 144 D HA -0.116 4.530 4.640 0.010 0.000 0.202 144 D C 1.785 178.030 176.300 -0.092 0.000 0.974 144 D CA 1.463 55.400 54.000 -0.105 0.000 0.841 144 D CB -0.271 40.485 40.800 -0.074 0.000 0.953 144 D HN 0.393 nan 8.370 nan 0.000 0.478 145 M N 0.242 119.783 119.600 -0.097 0.000 2.123 145 M HA -0.029 4.457 4.480 0.010 0.000 0.263 145 M C 1.826 178.069 176.300 -0.095 0.000 1.069 145 M CA 0.984 56.234 55.300 -0.083 0.000 1.133 145 M CB -0.571 31.987 32.600 -0.070 0.000 1.356 145 M HN 0.015 nan 8.290 nan 0.000 0.415 146 L N -0.250 120.897 121.223 -0.126 0.000 2.079 146 L HA -0.163 4.183 4.340 0.010 0.000 0.210 146 L C 2.008 178.826 176.870 -0.086 0.000 1.081 146 L CA 2.135 56.903 54.840 -0.120 0.000 0.752 146 L CB -1.139 40.789 42.059 -0.218 0.000 0.896 146 L HN 0.411 nan 8.230 nan 0.000 0.433 147 T N -0.586 113.908 114.554 -0.101 0.000 2.720 147 T HA -0.222 4.133 4.350 0.010 0.000 0.268 147 T C 1.868 176.561 174.700 -0.011 0.000 1.037 147 T CA 1.914 63.979 62.100 -0.058 0.000 1.144 147 T CB -0.162 68.656 68.868 -0.083 0.000 0.864 147 T HN 0.377 nan 8.240 nan 0.000 0.444 148 K N 0.504 120.893 120.400 -0.019 0.000 2.062 148 K HA 0.139 4.464 4.320 0.010 0.000 0.205 148 K C 2.276 178.873 176.600 -0.006 0.000 1.051 148 K CA 0.887 57.178 56.287 0.006 0.000 0.941 148 K CB -0.286 32.209 32.500 -0.007 0.000 0.719 148 K HN 0.277 nan 8.250 nan 0.000 0.440 149 I N 1.770 122.306 120.570 -0.057 0.000 2.208 149 I HA -0.342 3.834 4.170 0.010 0.000 0.245 149 I C 2.279 178.407 176.117 0.019 0.000 1.097 149 I CA 1.191 62.433 61.300 -0.096 0.000 1.363 149 I CB -0.407 37.465 38.000 -0.213 0.000 1.051 149 I HN 0.230 nan 8.210 nan 0.000 0.413 150 N N 0.846 119.567 118.700 0.034 0.000 2.025 150 N HA -0.176 4.570 4.740 0.010 0.000 0.194 150 N C 1.790 177.348 175.510 0.080 0.000 1.044 150 N CA 1.675 54.765 53.050 0.066 0.000 0.851 150 N CB -0.336 38.178 38.487 0.044 0.000 1.036 150 N HN 0.071 nan 8.380 nan 0.000 0.422 151 V N 0.749 120.708 119.914 0.075 0.000 2.324 151 V HA -0.268 3.858 4.120 0.010 0.000 0.250 151 V C 2.343 178.501 176.094 0.106 0.000 1.060 151 V CA 1.983 64.332 62.300 0.082 0.000 1.042 151 V CB -1.203 30.676 31.823 0.094 0.000 0.650 151 V HN 0.519 nan 8.190 nan 0.000 0.450 152 A N -0.581 122.317 122.820 0.130 0.000 1.902 152 A HA -0.194 4.132 4.320 0.010 0.000 0.217 152 A C 2.202 179.976 177.584 0.316 0.000 1.181 152 A CA 1.647 53.808 52.037 0.208 0.000 0.623 152 A CB -0.384 18.700 19.000 0.141 0.000 0.818 152 A HN 0.546 nan 8.150 nan 0.000 0.443 153 E N -0.177 120.189 120.200 0.276 0.000 2.150 153 E HA -0.150 4.205 4.350 0.010 0.000 0.193 153 E C 2.134 178.821 176.600 0.144 0.000 0.985 153 E CA 0.947 57.498 56.400 0.252 0.000 0.814 153 E CB -0.287 29.551 29.700 0.229 0.000 0.752 153 E HN 0.612 nan 8.360 nan 0.000 0.466 154 Q N 0.344 120.200 119.800 0.092 0.000 2.123 154 Q HA -0.040 4.306 4.340 0.010 0.000 0.199 154 Q C 2.463 178.486 176.000 0.039 0.000 0.966 154 Q CA 0.622 56.442 55.803 0.028 0.000 0.845 154 Q CB -0.535 28.210 28.738 0.011 0.000 0.907 154 Q HN 0.170 nan 8.270 nan 0.000 0.439 155 V N 0.415 120.376 119.914 0.080 0.000 2.515 155 V HA -0.234 3.892 4.120 0.010 0.000 0.250 155 V C 2.025 178.199 176.094 0.133 0.000 1.058 155 V CA 1.471 63.822 62.300 0.085 0.000 1.064 155 V CB -0.736 31.144 31.823 0.095 0.000 0.675 155 V HN 0.227 nan 8.190 nan 0.000 0.461 156 Y N 1.846 122.134 120.300 -0.021 0.000 2.242 156 Y HA -0.138 4.417 4.550 0.009 0.000 0.291 156 Y C 2.428 178.285 175.900 -0.073 0.000 1.137 156 Y CA 1.445 59.471 58.100 -0.124 0.000 1.181 156 Y CB -0.313 37.871 38.460 -0.459 0.000 0.989 156 Y HN 0.314 nan 8.280 nan 0.000 0.527 157 N N 0.084 118.766 118.700 -0.029 0.000 2.080 157 N HA -0.163 4.583 4.740 0.010 0.000 0.189 157 N C 1.899 177.369 175.510 -0.067 0.000 1.036 157 N CA 1.270 54.292 53.050 -0.046 0.000 0.846 157 N CB -0.992 37.440 38.487 -0.092 0.000 1.015 157 N HN 0.338 nan 8.380 nan 0.000 0.423 158 L N 1.070 122.257 121.223 -0.060 0.000 2.051 158 L HA -0.092 4.253 4.340 0.010 0.000 0.214 158 L C 1.876 178.668 176.870 -0.130 0.000 1.076 158 L CA 1.949 56.739 54.840 -0.083 0.000 0.758 158 L CB -1.219 40.805 42.059 -0.058 0.000 0.890 158 L HN 0.242 nan 8.230 nan 0.000 0.433 159 G N -1.828 106.918 108.800 -0.089 0.000 2.650 159 G HA2 -0.132 3.833 3.960 0.010 0.000 0.214 159 G HA3 -0.132 3.833 3.960 0.010 0.000 0.214 159 G C 1.586 176.423 174.900 -0.104 0.000 1.136 159 G CA 0.309 45.367 45.100 -0.069 0.000 0.789 159 G HN 0.407 nan 8.290 nan 0.000 0.536 160 R N 0.367 120.761 120.500 -0.177 0.000 2.362 160 R HA 0.150 4.496 4.340 0.010 0.000 0.227 160 R C 1.121 177.319 176.300 -0.171 0.000 0.905 160 R CA 0.336 56.320 56.100 -0.193 0.000 1.067 160 R CB 0.199 30.318 30.300 -0.303 0.000 1.078 160 R HN 0.324 nan 8.270 nan 0.000 0.516 161 T N -1.332 113.125 114.554 -0.162 0.000 2.906 161 T HA -0.040 4.316 4.350 0.010 0.000 0.320 161 T C 1.460 176.057 174.700 -0.171 0.000 1.088 161 T CA 0.047 62.056 62.100 -0.153 0.000 1.120 161 T CB 1.431 70.206 68.868 -0.155 0.000 1.000 161 T HN 0.170 nan 8.240 nan 0.000 0.550 162 S N 2.342 117.954 115.700 -0.147 0.000 2.402 162 S HA -0.098 4.377 4.470 0.010 0.000 0.229 162 S C 1.934 176.443 174.600 -0.151 0.000 1.021 162 S CA 0.864 58.985 58.200 -0.131 0.000 0.974 162 S CB -0.821 62.314 63.200 -0.109 0.000 0.800 162 S HN 0.740 nan 8.310 nan 0.000 0.484 163 I N 1.361 121.829 120.570 -0.170 0.000 2.202 163 I HA -0.112 4.064 4.170 0.010 0.000 0.242 163 I C 2.420 178.382 176.117 -0.259 0.000 1.091 163 I CA 0.924 62.116 61.300 -0.181 0.000 1.368 163 I CB -0.546 37.354 38.000 -0.166 0.000 1.058 163 I HN 0.179 nan 8.210 nan 0.000 0.410 164 V N 0.821 120.523 119.914 -0.354 0.000 2.283 164 V HA -0.219 3.907 4.120 0.010 0.000 0.243 164 V C 2.432 178.093 176.094 -0.722 0.000 1.039 164 V CA 1.710 63.630 62.300 -0.633 0.000 1.016 164 V CB -0.670 30.704 31.823 -0.749 0.000 0.650 164 V HN 0.333 nan 8.190 nan 0.000 0.449 165 K N 0.499 120.646 120.400 -0.422 0.000 2.059 165 K HA -0.197 4.129 4.320 0.010 0.000 0.212 165 K C 2.321 178.890 176.600 -0.051 0.000 1.050 165 K CA 2.005 58.224 56.287 -0.112 0.000 0.927 165 K CB -0.403 32.079 32.500 -0.029 0.000 0.714 165 K HN 0.398 nan 8.250 nan 0.000 0.447 166 S N 0.748 116.383 115.700 -0.109 0.000 2.383 166 S HA -0.115 4.361 4.470 0.010 0.000 0.227 166 S C 2.138 176.699 174.600 -0.064 0.000 1.026 166 S CA 1.022 59.184 58.200 -0.064 0.000 0.981 166 S CB -0.240 62.915 63.200 -0.074 0.000 0.818 166 S HN 0.442 nan 8.310 nan 0.000 0.472 167 A N 1.639 124.367 122.820 -0.154 0.000 1.883 167 A HA -0.144 4.181 4.320 0.010 0.000 0.217 167 A C 1.900 179.489 177.584 0.008 0.000 1.186 167 A CA 1.442 53.395 52.037 -0.139 0.000 0.624 167 A CB -0.928 17.910 19.000 -0.269 0.000 0.822 167 A HN 0.617 nan 8.150 nan 0.000 0.444 168 W N 0.060 121.327 121.300 -0.055 0.000 2.355 168 W HA -0.062 4.604 4.660 0.010 0.000 0.309 168 W C 2.303 178.797 176.519 -0.042 0.000 1.206 168 W CA 1.071 58.387 57.345 -0.050 0.000 1.284 168 W CB -1.133 28.299 29.460 -0.047 0.000 1.145 168 W HN 0.373 nan 8.180 nan 0.000 0.502 169 E N 0.360 120.683 120.200 0.204 0.000 2.086 169 E HA -0.229 4.127 4.350 0.010 0.000 0.200 169 E C 1.975 178.612 176.600 0.062 0.000 1.012 169 E CA 1.873 58.333 56.400 0.101 0.000 0.812 169 E CB -0.557 29.178 29.700 0.058 0.000 0.743 169 E HN 0.463 nan 8.360 nan 0.000 0.453 170 R N -0.464 120.063 120.500 0.045 0.000 2.319 170 R HA 0.108 4.454 4.340 0.010 0.000 0.204 170 R C 1.096 177.412 176.300 0.026 0.000 0.954 170 R CA 0.886 56.999 56.100 0.022 0.000 1.066 170 R CB -0.068 30.233 30.300 0.000 0.000 0.991 170 R HN 0.142 nan 8.270 nan 0.000 0.486 171 G N 0.698 109.530 108.800 0.054 0.000 2.141 171 G HA2 -0.350 3.615 3.960 0.010 0.000 0.242 171 G HA3 -0.350 3.615 3.960 0.010 0.000 0.242 171 G C -0.211 174.714 174.900 0.043 0.000 0.982 171 G CA 0.268 45.395 45.100 0.044 0.000 0.662 171 G HN 0.562 nan 8.290 nan 0.000 0.527 172 Q N 0.441 120.272 119.800 0.052 0.000 2.304 172 Q HA 0.426 4.772 4.340 0.010 0.000 0.260 172 Q C 0.575 176.618 176.000 0.071 0.000 0.965 172 Q CA -0.406 55.411 55.803 0.024 0.000 0.898 172 Q CB 0.406 29.132 28.738 -0.019 0.000 1.196 172 Q HN 0.330 nan 8.270 nan 0.000 0.402 173 K N 3.967 124.380 120.400 0.021 0.000 2.436 173 K HA 0.157 4.483 4.320 0.010 0.000 0.282 173 K C -1.379 175.225 176.600 0.008 0.000 1.044 173 K CA -0.047 56.252 56.287 0.020 0.000 1.028 173 K CB 0.194 32.672 32.500 -0.037 0.000 0.919 173 K HN 0.471 nan 8.250 nan 0.000 0.474 174 L N 3.114 124.415 121.223 0.131 0.000 2.543 174 L HA 0.367 4.713 4.340 0.010 0.000 0.265 174 L C -1.625 175.393 176.870 0.247 0.000 0.945 174 L CA 0.016 54.921 54.840 0.109 0.000 0.869 174 L CB 2.257 44.332 42.059 0.026 0.000 1.294 174 L HN 0.556 nan 8.230 nan 0.000 0.405 175 S N 5.499 121.244 115.700 0.075 0.000 2.449 175 S HA 0.753 5.229 4.470 0.010 0.000 0.310 175 S C -0.664 173.915 174.600 -0.035 0.000 1.096 175 S CA -0.571 57.654 58.200 0.041 0.000 1.095 175 S CB 1.117 64.367 63.200 0.082 0.000 1.007 175 S HN 0.549 nan 8.310 nan 0.000 0.474 176 L N 4.424 125.595 121.223 -0.087 0.000 2.309 176 L HA 0.605 4.951 4.340 0.010 0.000 0.282 176 L C -0.206 176.443 176.870 -0.368 0.000 1.036 176 L CA -0.685 54.085 54.840 -0.117 0.000 0.806 176 L CB 0.804 42.883 42.059 0.033 0.000 1.220 176 L HN 0.565 nan 8.230 nan 0.000 0.429 177 H N 1.390 120.355 119.070 -0.175 0.000 2.806 177 H HA 0.498 5.059 4.556 0.010 0.000 0.367 177 H C -0.501 174.501 175.328 -0.543 0.000 1.136 177 H CA -0.668 55.139 56.048 -0.401 0.000 1.178 177 H CB 2.597 31.856 29.762 -0.838 0.000 1.718 177 H HN 0.759 nan 8.280 nan 0.000 0.540 178 G N 2.129 110.753 108.800 -0.293 0.000 2.702 178 G HA2 0.390 4.356 3.960 0.010 0.000 0.295 178 G HA3 0.390 4.356 3.960 0.010 0.000 0.295 178 G C -1.481 173.446 174.900 0.046 0.000 1.446 178 G CA -0.430 44.570 45.100 -0.167 0.000 0.983 178 G HN 0.282 nan 8.290 nan 0.000 0.520 179 W N 1.557 122.909 121.300 0.087 0.000 2.799 179 W HA 0.673 5.339 4.660 0.010 0.000 0.349 179 W C -0.731 175.929 176.519 0.235 0.000 1.100 179 W CA -1.274 56.178 57.345 0.180 0.000 1.174 179 W CB 2.141 31.715 29.460 0.191 0.000 1.427 179 W HN 0.275 nan 8.180 nan 0.000 0.547 180 V N 2.569 122.786 119.914 0.505 0.000 2.540 180 V HA 0.264 4.390 4.120 0.010 0.000 0.302 180 V C -1.158 175.083 176.094 0.245 0.000 1.035 180 V CA -1.034 61.460 62.300 0.323 0.000 0.873 180 V CB 1.592 33.522 31.823 0.178 0.000 0.992 180 V HN 0.366 nan 8.190 nan 0.000 0.428 181 Y N 3.509 123.784 120.300 -0.042 0.000 2.361 181 Y HA 0.680 5.235 4.550 0.009 0.000 0.332 181 Y C -0.440 175.349 175.900 -0.184 0.000 1.101 181 Y CA -0.766 57.063 58.100 -0.452 0.000 1.137 181 Y CB 1.736 39.865 38.460 -0.552 0.000 1.207 181 Y HN 0.764 nan 8.280 nan 0.000 0.463 182 D N 3.350 123.105 120.400 -1.074 0.000 2.498 182 D HA 0.330 4.976 4.640 0.010 0.000 0.247 182 D C 0.252 175.909 176.300 -1.072 0.000 1.070 182 D CA -0.548 52.976 54.000 -0.793 0.000 0.842 182 D CB 2.034 42.601 40.800 -0.389 0.000 1.361 182 D HN 0.403 nan 8.370 nan 0.000 0.484 183 V N 3.315 122.879 119.914 -0.582 0.000 2.392 183 V HA -0.211 3.915 4.120 0.010 0.000 0.249 183 V C 1.514 177.489 176.094 -0.199 0.000 1.059 183 V CA 2.009 64.136 62.300 -0.289 0.000 1.051 183 V CB -0.804 30.984 31.823 -0.059 0.000 0.658 183 V HN 0.580 nan 8.190 nan 0.000 0.455 184 N N -0.159 118.429 118.700 -0.188 0.000 2.245 184 N HA -0.064 4.681 4.740 0.010 0.000 0.185 184 N C 1.435 176.875 175.510 -0.116 0.000 1.036 184 N CA 1.101 54.084 53.050 -0.111 0.000 0.857 184 N CB -0.152 38.286 38.487 -0.082 0.000 1.015 184 N HN 0.357 nan 8.380 nan 0.000 0.436 185 D N -0.075 120.236 120.400 -0.148 0.000 2.348 185 D HA 0.111 4.757 4.640 0.010 0.000 0.216 185 D C 1.323 177.557 176.300 -0.110 0.000 0.970 185 D CA 0.864 54.799 54.000 -0.108 0.000 0.889 185 D CB -0.265 40.477 40.800 -0.098 0.000 0.912 185 D HN 0.358 nan 8.370 nan 0.000 0.524 186 G N 0.683 109.346 108.800 -0.228 0.000 2.539 186 G HA2 -0.284 3.682 3.960 0.010 0.000 0.256 186 G HA3 -0.284 3.682 3.960 0.010 0.000 0.256 186 G C -0.390 174.369 174.900 -0.235 0.000 1.233 186 G CA -0.530 44.459 45.100 -0.185 0.000 0.936 186 G HN 0.184 nan 8.290 nan 0.000 0.571 187 F N 1.295 121.294 119.950 0.082 0.000 2.504 187 F HA 0.465 4.998 4.527 0.010 0.000 0.369 187 F C 1.392 177.185 175.800 -0.012 0.000 1.082 187 F CA -0.239 57.801 58.000 0.066 0.000 1.216 187 F CB 0.662 39.675 39.000 0.022 0.000 1.108 187 F HN 0.336 nan 8.300 nan 0.000 0.554 188 L N 4.942 126.246 121.223 0.135 0.000 2.418 188 L HA 0.077 4.423 4.340 0.010 0.000 0.274 188 L C 0.494 177.406 176.870 0.070 0.000 1.135 188 L CA -0.444 54.436 54.840 0.067 0.000 0.870 188 L CB 0.430 42.516 42.059 0.046 0.000 1.154 188 L HN 0.464 nan 8.230 nan 0.000 0.462 189 V N 1.356 121.291 119.914 0.036 0.000 3.413 189 V HA -0.063 4.063 4.120 0.010 0.000 0.344 189 V C 1.375 177.482 176.094 0.022 0.000 1.225 189 V CA 0.447 62.757 62.300 0.016 0.000 1.324 189 V CB -1.116 30.708 31.823 0.003 0.000 1.161 189 V HN 0.891 nan 8.190 nan 0.000 0.432 190 D N -0.169 120.254 120.400 0.037 0.000 2.349 190 D HA -0.076 4.570 4.640 0.010 0.000 0.214 190 D C 1.308 177.651 176.300 0.072 0.000 1.063 190 D CA 0.189 54.214 54.000 0.042 0.000 0.847 190 D CB 0.322 41.142 40.800 0.033 0.000 0.933 190 D HN 0.569 nan 8.370 nan 0.000 0.513 191 Q N 0.826 120.679 119.800 0.088 0.000 2.551 191 Q HA -0.319 4.027 4.340 0.010 0.000 0.469 191 Q C 1.084 177.212 176.000 0.213 0.000 0.576 191 Q CA 2.267 58.168 55.803 0.164 0.000 0.967 191 Q CB -1.804 27.018 28.738 0.141 0.000 2.466 191 Q HN 0.455 nan 8.270 nan 0.000 1.053 192 G N -0.729 108.214 108.800 0.239 0.000 2.307 192 G HA2 0.257 4.223 3.960 0.010 0.000 0.077 192 G HA3 0.257 4.223 3.960 0.010 0.000 0.077 192 G C -0.397 174.613 174.900 0.185 0.000 0.867 192 G CA 0.377 45.582 45.100 0.176 0.000 1.246 192 G HN 1.188 nan 8.290 nan 0.000 0.489 193 V N -0.310 119.713 119.914 0.182 0.000 2.732 193 V HA 0.821 4.947 4.120 0.010 0.000 0.297 193 V C 0.234 176.416 176.094 0.146 0.000 1.060 193 V CA -0.330 62.059 62.300 0.148 0.000 1.038 193 V CB 1.446 33.355 31.823 0.142 0.000 1.003 193 V HN 0.813 nan 8.190 nan 0.000 0.481 194 M N 3.292 122.953 119.600 0.100 0.000 2.365 194 M HA 0.720 5.206 4.480 0.010 0.000 0.287 194 M C -1.353 174.944 176.300 -0.005 0.000 1.154 194 M CA -0.423 54.884 55.300 0.011 0.000 0.941 194 M CB 2.295 34.947 32.600 0.085 0.000 1.704 194 M HN 1.078 nan 8.290 nan 0.000 0.479 195 A N 1.888 124.681 122.820 -0.045 0.000 2.398 195 A HA 0.686 5.012 4.320 0.010 0.000 0.301 195 A C 0.084 177.634 177.584 -0.056 0.000 1.041 195 A CA -0.296 51.729 52.037 -0.020 0.000 0.711 195 A CB 1.092 20.170 19.000 0.130 0.000 1.240 195 A HN 0.861 nan 8.150 nan 0.000 0.420 196 T N -1.816 112.595 114.554 -0.238 0.000 3.084 196 T HA 0.504 4.860 4.350 0.010 0.000 0.270 196 T C 0.396 174.508 174.700 -0.980 0.000 1.008 196 T CA 0.588 62.495 62.100 -0.321 0.000 0.900 196 T CB -0.727 68.030 68.868 -0.185 0.000 1.084 196 T HN 1.879 nan 8.240 nan 0.000 0.538 197 S N -0.536 114.329 115.700 -1.393 0.000 2.636 197 S HA 0.574 5.050 4.470 0.010 0.000 0.266 197 S C 0.216 174.099 174.600 -1.196 0.000 1.147 197 S CA -0.926 56.230 58.200 -1.740 0.000 0.815 197 S CB 1.850 64.590 63.200 -0.766 0.000 1.119 197 S HN -0.005 nan 8.310 nan 0.000 0.470 198 R N 0.806 120.941 120.500 -0.608 0.000 2.115 198 R HA 0.079 4.425 4.340 0.010 0.000 0.230 198 R C 1.504 177.768 176.300 -0.059 0.000 1.111 198 R CA 2.195 58.262 56.100 -0.054 0.000 0.976 198 R CB -1.014 29.346 30.300 0.099 0.000 0.870 198 R HN 0.785 nan 8.270 nan 0.000 0.445 199 E N -1.078 119.045 120.200 -0.128 0.000 2.046 199 E HA -0.074 4.282 4.350 0.010 0.000 0.190 199 E C 1.868 178.431 176.600 -0.063 0.000 0.982 199 E CA 1.940 58.299 56.400 -0.068 0.000 0.800 199 E CB -0.581 29.071 29.700 -0.079 0.000 0.756 199 E HN 0.554 nan 8.360 nan 0.000 0.449 200 T N -0.185 114.288 114.554 -0.136 0.000 2.881 200 T HA -0.119 4.237 4.350 0.010 0.000 0.270 200 T C 1.873 176.560 174.700 -0.022 0.000 1.068 200 T CA 0.860 62.904 62.100 -0.093 0.000 1.131 200 T CB -0.313 68.465 68.868 -0.150 0.000 0.871 200 T HN 0.063 nan 8.240 nan 0.000 0.479 201 L N 1.113 122.326 121.223 -0.015 0.000 2.017 201 L HA -0.034 4.312 4.340 0.010 0.000 0.208 201 L C 2.645 179.653 176.870 0.228 0.000 1.073 201 L CA 1.847 56.774 54.840 0.144 0.000 0.745 201 L CB -0.613 41.575 42.059 0.215 0.000 0.894 201 L HN 0.093 nan 8.230 nan 0.000 0.432 202 E N -0.060 120.257 120.200 0.195 0.000 2.031 202 E HA -0.196 4.160 4.350 0.010 0.000 0.193 202 E C 2.327 179.012 176.600 0.142 0.000 0.994 202 E CA 1.546 58.076 56.400 0.215 0.000 0.800 202 E CB -0.313 29.482 29.700 0.158 0.000 0.752 202 E HN 0.463 nan 8.360 nan 0.000 0.447 203 I N 0.828 121.447 120.570 0.082 0.000 2.113 203 I HA -0.293 3.883 4.170 0.010 0.000 0.242 203 I C 2.606 178.751 176.117 0.047 0.000 1.064 203 I CA 1.322 62.649 61.300 0.046 0.000 1.320 203 I CB -1.238 36.776 38.000 0.023 0.000 1.028 203 I HN 0.074 nan 8.210 nan 0.000 0.406 204 S N -0.352 115.391 115.700 0.071 0.000 2.368 204 S HA -0.217 4.259 4.470 0.010 0.000 0.224 204 S C 2.152 176.797 174.600 0.075 0.000 1.029 204 S CA 1.021 59.264 58.200 0.073 0.000 0.988 204 S CB -0.464 62.790 63.200 0.090 0.000 0.838 204 S HN 0.433 nan 8.310 nan 0.000 0.462 205 Y N 2.762 123.057 120.300 -0.008 0.000 2.070 205 Y HA -0.107 4.449 4.550 0.009 0.000 0.280 205 Y C 2.417 178.254 175.900 -0.104 0.000 1.148 205 Y CA 1.998 60.044 58.100 -0.091 0.000 1.125 205 Y CB -0.450 37.837 38.460 -0.288 0.000 0.975 205 Y HN 0.145 nan 8.280 nan 0.000 0.492 206 R N 0.469 120.851 120.500 -0.196 0.000 2.096 206 R HA -0.137 4.209 4.340 0.010 0.000 0.235 206 R C 1.773 177.952 176.300 -0.201 0.000 1.127 206 R CA 1.353 57.302 56.100 -0.253 0.000 0.968 206 R CB -1.118 29.148 30.300 -0.055 0.000 0.861 206 R HN 0.436 nan 8.270 nan 0.000 0.440 207 N N 0.947 119.578 118.700 -0.115 0.000 2.171 207 N HA -0.060 4.686 4.740 0.010 0.000 0.184 207 N C 1.689 177.141 175.510 -0.096 0.000 1.021 207 N CA 1.489 54.493 53.050 -0.076 0.000 0.854 207 N CB -0.410 38.060 38.487 -0.029 0.000 0.994 207 N HN 0.190 nan 8.380 nan 0.000 0.426 208 A N 1.359 124.110 122.820 -0.115 0.000 1.892 208 A HA -0.141 4.185 4.320 0.010 0.000 0.218 208 A C 2.006 179.489 177.584 -0.168 0.000 1.188 208 A CA 1.153 53.125 52.037 -0.108 0.000 0.631 208 A CB -0.568 18.384 19.000 -0.079 0.000 0.822 208 A HN 0.140 nan 8.150 nan 0.000 0.447 209 I N -0.155 120.238 120.570 -0.295 0.000 2.252 209 I HA -0.201 3.975 4.170 0.010 0.000 0.245 209 I C 2.945 178.982 176.117 -0.133 0.000 1.102 209 I CA 1.351 62.497 61.300 -0.257 0.000 1.385 209 I CB -1.728 36.067 38.000 -0.342 0.000 1.064 209 I HN 0.361 nan 8.210 nan 0.000 0.414 210 A N 0.793 123.543 122.820 -0.116 0.000 1.933 210 A HA -0.234 4.092 4.320 0.010 0.000 0.218 210 A C 2.569 180.128 177.584 -0.042 0.000 1.175 210 A CA 1.728 53.730 52.037 -0.058 0.000 0.628 210 A CB -0.658 18.313 19.000 -0.049 0.000 0.814 210 A HN 0.368 nan 8.150 nan 0.000 0.444 211 R N -0.819 119.651 120.500 -0.050 0.000 2.073 211 R HA -0.102 4.244 4.340 0.010 0.000 0.234 211 R C 1.613 177.895 176.300 -0.031 0.000 1.134 211 R CA 1.522 57.603 56.100 -0.032 0.000 0.952 211 R CB -0.385 29.899 30.300 -0.027 0.000 0.850 211 R HN 0.364 nan 8.270 nan 0.000 0.433 212 L N 1.114 122.308 121.223 -0.048 0.000 2.353 212 L HA -0.051 4.295 4.340 0.010 0.000 0.220 212 L C 2.070 178.920 176.870 -0.034 0.000 1.133 212 L CA 1.401 56.212 54.840 -0.048 0.000 0.798 212 L CB -0.522 41.488 42.059 -0.081 0.000 0.922 212 L HN 0.155 nan 8.230 nan 0.000 0.445 213 S N -1.174 114.513 115.700 -0.022 0.000 2.470 213 S HA 0.153 4.628 4.470 0.010 0.000 0.225 213 S C 1.056 175.661 174.600 0.008 0.000 1.006 213 S CA -0.086 58.118 58.200 0.007 0.000 0.934 213 S CB 0.004 63.219 63.200 0.026 0.000 0.778 213 S HN 0.236 nan 8.310 nan 0.000 0.517 214 I N 3.950 124.520 120.570 -0.001 0.000 2.406 214 I HA 0.112 4.288 4.170 0.010 0.000 0.293 214 I C -0.325 175.791 176.117 -0.003 0.000 1.101 214 I CA -0.350 60.950 61.300 0.000 0.000 1.334 214 I CB 0.013 38.011 38.000 -0.003 0.000 1.421 214 I HN 0.151 nan 8.210 nan 0.000 0.513 215 L N 0.000 121.222 121.223 -0.001 0.000 2.949 215 L HA 0.000 4.346 4.340 0.010 0.000 0.249 215 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 215 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502