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 1tf6_1_D DATA FIRST_RESID 7 DATA SEQUENCE PVVYKRYICS FADCGAAYNK NWKLQAHLCK HTGEKPFPCK EEGCEKGFTS DATA SEQUENCE LHHLTRHSLT HTGEKNFTCD SDGCDLRFTT KANMKKHFNR FHNIKICVYV DATA SEQUENCE CHFENCGKAF KKHNQLKVHQ FSHTQQLPYE CPHEGCDKRF SLPSRLKRHE DATA SEQUENCE KVHAGYPCKK DDSCSFVGKT WTLYLKHVAE CH 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.259 177.300 -0.068 0.000 1.155 7 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 7 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 8 V N 0.009 119.865 119.914 -0.097 0.000 3.089 8 V HA 0.723 4.846 4.120 0.004 0.000 0.312 8 V C -0.245 175.811 176.094 -0.064 0.000 1.433 8 V CA -0.918 61.330 62.300 -0.088 0.000 1.025 8 V CB 1.430 33.176 31.823 -0.129 0.000 1.077 8 V HN 0.320 nan 8.190 nan 0.000 0.478 9 V N -1.174 118.713 119.914 -0.045 0.000 2.815 9 V HA 0.438 4.560 4.120 0.004 0.000 0.314 9 V C -0.342 175.784 176.094 0.052 0.000 1.064 9 V CA -0.856 61.447 62.300 0.006 0.000 0.952 9 V CB 1.320 33.149 31.823 0.010 0.000 1.020 9 V HN 0.701 nan 8.190 nan 0.000 0.439 10 Y N 4.384 124.646 120.300 -0.064 0.000 2.488 10 Y HA -0.121 4.431 4.550 0.004 0.000 0.428 10 Y C 1.076 176.943 175.900 -0.054 0.000 1.367 10 Y CA 0.898 58.967 58.100 -0.051 0.000 1.894 10 Y CB -0.679 37.761 38.460 -0.032 0.000 1.322 10 Y HN 0.794 nan 8.280 nan 0.000 0.404 11 K N 1.570 121.893 120.400 -0.128 0.000 2.619 11 K HA -0.110 4.212 4.320 0.004 0.000 0.142 11 K C 1.504 178.031 176.600 -0.122 0.000 1.258 11 K CA 0.650 56.833 56.287 -0.174 0.000 0.662 11 K CB -0.443 31.959 32.500 -0.163 0.000 2.778 11 K HN 0.535 nan 8.250 nan 0.000 0.702 12 R N 0.638 121.041 120.500 -0.161 0.000 2.320 12 R HA -0.225 4.117 4.340 0.004 0.000 0.194 12 R C 0.177 176.283 176.300 -0.324 0.000 1.075 12 R CA 2.461 58.366 56.100 -0.325 0.000 0.442 12 R CB -1.486 28.441 30.300 -0.622 0.000 0.754 12 R HN 0.231 nan 8.270 nan 0.000 0.265 13 Y N 0.540 120.854 120.300 0.023 0.000 2.802 13 Y HA 0.164 4.716 4.550 0.004 0.000 0.333 13 Y C 0.694 176.632 175.900 0.063 0.000 1.244 13 Y CA 0.177 58.308 58.100 0.051 0.000 1.558 13 Y CB -0.240 38.255 38.460 0.059 0.000 1.233 13 Y HN 0.299 nan 8.280 nan 0.000 0.547 14 I N 1.786 122.455 120.570 0.165 0.000 2.769 14 I HA 0.523 4.695 4.170 0.004 0.000 0.298 14 I C -0.518 175.691 176.117 0.154 0.000 1.128 14 I CA -1.225 60.138 61.300 0.105 0.000 1.031 14 I CB 1.391 39.403 38.000 0.020 0.000 1.235 14 I HN 0.692 nan 8.210 nan 0.000 0.423 15 C N 4.079 123.475 119.300 0.161 0.000 2.494 15 C HA 0.041 4.503 4.460 0.004 0.000 0.399 15 C C 1.885 176.982 174.990 0.178 0.000 1.388 15 C CA 0.996 60.157 59.018 0.239 0.000 1.657 15 C CB -0.400 27.516 27.740 0.294 0.000 2.585 15 C HN 0.930 nan 8.230 nan 0.000 0.601 16 S N 2.935 118.750 115.700 0.192 0.000 2.470 16 S HA 0.139 4.611 4.470 0.004 0.000 0.225 16 S C 0.219 174.868 174.600 0.081 0.000 1.006 16 S CA 0.422 58.691 58.200 0.114 0.000 0.934 16 S CB -0.125 63.113 63.200 0.064 0.000 0.778 16 S HN 0.671 nan 8.310 nan 0.000 0.517 17 F N 2.107 122.008 119.950 -0.081 0.000 2.429 17 F HA 0.529 5.058 4.527 0.004 0.000 0.348 17 F C 0.768 176.604 175.800 0.059 0.000 1.109 17 F CA -1.559 56.441 58.000 0.000 0.000 1.232 17 F CB 0.218 39.249 39.000 0.053 0.000 1.157 17 F HN -0.041 nan 8.300 nan 0.000 0.564 18 A N 2.102 125.039 122.820 0.196 0.000 2.388 18 A HA 0.511 4.833 4.320 0.004 0.000 0.257 18 A C 0.392 178.080 177.584 0.174 0.000 1.095 18 A CA 0.185 52.306 52.037 0.140 0.000 0.791 18 A CB 0.155 19.202 19.000 0.078 0.000 1.029 18 A HN 0.938 nan 8.150 nan 0.000 0.489 19 D N -0.832 119.646 120.400 0.130 0.000 2.109 19 D HA -0.225 4.418 4.640 0.004 0.000 0.231 19 D C 1.316 177.690 176.300 0.124 0.000 1.132 19 D CA 1.641 55.709 54.000 0.113 0.000 1.555 19 D CB -1.615 39.255 40.800 0.117 0.000 1.413 19 D HN 0.833 nan 8.370 nan 0.000 0.668 20 C N 1.255 120.673 119.300 0.197 0.000 2.376 20 C HA 0.124 4.586 4.460 0.004 0.000 0.275 20 C C 2.516 177.572 174.990 0.110 0.000 1.200 20 C CA 2.970 62.118 59.018 0.217 0.000 1.756 20 C CB -1.467 26.523 27.740 0.417 0.000 2.050 20 C HN 1.235 nan 8.230 nan 0.000 0.460 21 G N -0.163 108.685 108.800 0.080 0.000 2.184 21 G HA2 -0.068 3.894 3.960 0.004 0.000 0.264 21 G HA3 -0.068 3.894 3.960 0.004 0.000 0.264 21 G C 0.383 175.233 174.900 -0.083 0.000 0.975 21 G CA 0.750 45.852 45.100 0.003 0.000 0.642 21 G HN 1.610 nan 8.290 nan 0.000 0.536 22 A N -0.320 122.421 122.820 -0.131 0.000 2.448 22 A HA 0.826 5.149 4.320 0.004 0.000 0.239 22 A C 0.719 178.067 177.584 -0.394 0.000 1.080 22 A CA 1.309 53.115 52.037 -0.385 0.000 0.779 22 A CB 0.588 19.143 19.000 -0.742 0.000 1.026 22 A HN 2.322 nan 8.150 nan 0.000 0.499 23 A N 0.260 122.683 122.820 -0.662 0.000 2.555 23 A HA 0.665 4.987 4.320 0.004 0.000 0.297 23 A C -1.382 175.779 177.584 -0.706 0.000 1.060 23 A CA -0.461 51.300 52.037 -0.461 0.000 0.710 23 A CB 0.739 19.587 19.000 -0.253 0.000 1.282 23 A HN 0.882 nan 8.150 nan 0.000 0.399 24 Y N 1.145 121.397 120.300 -0.081 0.000 2.576 24 Y HA 0.495 5.048 4.550 0.004 0.000 0.346 24 Y C 0.878 176.759 175.900 -0.031 0.000 1.018 24 Y CA -1.007 57.027 58.100 -0.110 0.000 1.050 24 Y CB 1.869 40.229 38.460 -0.167 0.000 1.280 24 Y HN 0.721 nan 8.280 nan 0.000 0.474 25 N N 1.528 120.261 118.700 0.055 0.000 2.714 25 N HA 0.236 4.979 4.740 0.004 0.000 0.298 25 N C -1.129 174.437 175.510 0.094 0.000 1.298 25 N CA -0.258 52.812 53.050 0.033 0.000 1.007 25 N CB 0.311 38.686 38.487 -0.186 0.000 1.318 25 N HN 0.554 nan 8.380 nan 0.000 0.516 26 K N 0.204 120.671 120.400 0.110 0.000 2.474 26 K HA 0.056 4.378 4.320 0.004 0.000 0.313 26 K C 0.072 176.214 176.600 -0.762 0.000 1.204 26 K CA -0.366 55.729 56.287 -0.321 0.000 1.122 26 K CB 0.109 32.303 32.500 -0.510 0.000 1.407 26 K HN 0.026 nan 8.250 nan 0.000 0.450 27 N N 2.916 120.699 118.700 -1.528 0.000 2.144 27 N HA -0.231 4.512 4.740 0.004 0.000 0.195 27 N C 1.372 176.654 175.510 -0.380 0.000 1.006 27 N CA 2.598 54.969 53.050 -1.131 0.000 0.880 27 N CB 0.026 37.981 38.487 -0.888 0.000 1.018 27 N HN 0.767 nan 8.380 nan 0.000 0.443 28 W N 0.796 121.913 121.300 -0.304 0.000 2.355 28 W HA -0.115 4.547 4.660 0.004 0.000 0.309 28 W C 1.297 177.684 176.519 -0.220 0.000 1.206 28 W CA 0.479 57.713 57.345 -0.185 0.000 1.284 28 W CB -0.697 28.688 29.460 -0.125 0.000 1.145 28 W HN -0.035 nan 8.180 nan 0.000 0.502 29 K N 1.371 121.209 120.400 -0.936 0.000 2.000 29 K HA -0.247 4.076 4.320 0.004 0.000 0.218 29 K C 2.291 178.298 176.600 -0.989 0.000 1.053 29 K CA 2.086 57.657 56.287 -1.193 0.000 0.946 29 K CB -1.277 30.454 32.500 -1.281 0.000 0.723 29 K HN 0.322 nan 8.250 nan 0.000 0.446 30 L N 1.506 122.212 121.223 -0.861 0.000 1.997 30 L HA -0.307 4.036 4.340 0.004 0.000 0.216 30 L C 2.616 179.413 176.870 -0.123 0.000 1.074 30 L CA 1.560 56.154 54.840 -0.409 0.000 0.763 30 L CB -0.301 41.827 42.059 0.114 0.000 0.890 30 L HN 0.231 nan 8.230 nan 0.000 0.434 31 Q N -0.144 119.619 119.800 -0.061 0.000 2.197 31 Q HA -0.264 4.078 4.340 0.004 0.000 0.211 31 Q C 2.158 178.199 176.000 0.069 0.000 0.993 31 Q CA 2.120 57.949 55.803 0.043 0.000 0.883 31 Q CB -0.706 28.081 28.738 0.082 0.000 0.916 31 Q HN 0.726 nan 8.270 nan 0.000 0.418 32 A N -0.686 122.174 122.820 0.067 0.000 1.872 32 A HA -0.189 4.133 4.320 0.004 0.000 0.214 32 A C 1.965 179.598 177.584 0.081 0.000 1.187 32 A CA 1.671 53.773 52.037 0.109 0.000 0.614 32 A CB -0.865 18.238 19.000 0.170 0.000 0.826 32 A HN 0.559 nan 8.150 nan 0.000 0.442 33 H N -0.107 118.924 119.070 -0.065 0.000 2.422 33 H HA -0.045 4.514 4.556 0.004 0.000 0.298 33 H C 1.652 177.050 175.328 0.116 0.000 1.098 33 H CA 1.845 57.928 56.048 0.059 0.000 1.315 33 H CB -0.266 29.590 29.762 0.156 0.000 1.382 33 H HN 0.362 nan 8.280 nan 0.000 0.523 34 L N -0.707 120.503 121.223 -0.022 0.000 2.056 34 L HA -0.203 4.139 4.340 0.004 0.000 0.207 34 L C 2.482 179.326 176.870 -0.042 0.000 1.078 34 L CA 1.213 56.005 54.840 -0.080 0.000 0.749 34 L CB -0.455 41.631 42.059 0.046 0.000 0.901 34 L HN 0.502 nan 8.230 nan 0.000 0.433 35 C N -0.579 118.727 119.300 0.010 0.000 2.410 35 C HA -0.197 4.265 4.460 0.004 0.000 0.281 35 C C 2.708 177.688 174.990 -0.016 0.000 1.318 35 C CA 0.621 59.652 59.018 0.022 0.000 1.776 35 C CB -0.931 26.844 27.740 0.059 0.000 1.942 35 C HN 0.433 nan 8.230 nan 0.000 0.508 36 K N 0.463 120.832 120.400 -0.052 0.000 1.978 36 K HA -0.148 4.175 4.320 0.004 0.000 0.214 36 K C 2.120 178.630 176.600 -0.150 0.000 1.049 36 K CA 1.534 57.761 56.287 -0.099 0.000 0.939 36 K CB -0.422 31.995 32.500 -0.139 0.000 0.721 36 K HN 0.620 nan 8.250 nan 0.000 0.441 37 H N -0.302 118.534 119.070 -0.391 0.000 2.265 37 H HA -0.156 4.402 4.556 0.004 0.000 0.293 37 H C 2.207 177.385 175.328 -0.251 0.000 1.089 37 H CA 2.147 57.886 56.048 -0.514 0.000 1.244 37 H CB -0.517 28.556 29.762 -1.148 0.000 1.355 37 H HN 0.506 nan 8.280 nan 0.000 0.485 38 T N -1.690 112.877 114.554 0.022 0.000 2.588 38 T HA 0.011 4.363 4.350 0.004 0.000 0.261 38 T C 1.661 176.375 174.700 0.024 0.000 1.069 38 T CA 1.307 63.452 62.100 0.075 0.000 1.172 38 T CB -0.688 68.236 68.868 0.093 0.000 0.863 38 T HN 0.640 nan 8.240 nan 0.000 0.408 39 G N 1.625 110.426 108.800 0.003 0.000 2.327 39 G HA2 -0.083 3.879 3.960 0.004 0.000 0.159 39 G HA3 -0.083 3.879 3.960 0.004 0.000 0.159 39 G C -0.451 174.446 174.900 -0.005 0.000 1.056 39 G CA -0.329 44.763 45.100 -0.013 0.000 0.751 39 G HN 0.632 nan 8.290 nan 0.000 0.488 40 E N -0.005 120.199 120.200 0.007 0.000 2.314 40 E HA 0.488 4.840 4.350 0.004 0.000 0.262 40 E C 0.271 176.876 176.600 0.008 0.000 1.093 40 E CA -0.604 55.801 56.400 0.008 0.000 0.908 40 E CB 0.806 30.517 29.700 0.017 0.000 1.091 40 E HN 0.349 nan 8.360 nan 0.000 0.425 41 K N 1.430 121.830 120.400 0.001 0.000 2.961 41 K HA 0.246 4.568 4.320 0.004 0.000 0.187 41 K C -2.380 174.221 176.600 0.001 0.000 1.110 41 K CA -1.388 54.908 56.287 0.016 0.000 0.968 41 K CB 1.068 33.567 32.500 -0.002 0.000 1.287 41 K HN 0.123 nan 8.250 nan 0.000 0.578 42 P HA -0.134 nan 4.420 nan 0.000 0.222 42 P C -0.551 176.355 177.300 -0.658 0.000 1.142 42 P CA 1.065 63.988 63.100 -0.294 0.000 0.788 42 P CB 0.007 31.595 31.700 -0.187 0.000 0.767 43 F N -0.783 119.219 119.950 0.087 0.000 2.959 43 F HA 0.346 4.875 4.527 0.004 0.000 0.379 43 F C -2.577 173.322 175.800 0.165 0.000 1.215 43 F CA -2.456 55.611 58.000 0.111 0.000 1.190 43 F CB 1.364 40.439 39.000 0.125 0.000 1.574 43 F HN -0.206 nan 8.300 nan 0.000 0.575 44 P HA 0.286 nan 4.420 nan 0.000 0.283 44 P C -0.220 177.168 177.300 0.147 0.000 1.271 44 P CA -0.518 62.673 63.100 0.151 0.000 0.841 44 P CB 1.738 33.475 31.700 0.063 0.000 1.122 45 C N 1.062 120.433 119.300 0.119 0.000 2.480 45 C HA 0.322 4.785 4.460 0.004 0.000 0.358 45 C C 0.758 175.795 174.990 0.079 0.000 1.309 45 C CA 0.003 59.102 59.018 0.134 0.000 2.465 45 C CB -0.874 26.995 27.740 0.216 0.000 2.379 45 C HN 0.434 nan 8.230 nan 0.000 0.642 46 K N 2.746 123.176 120.400 0.050 0.000 2.901 46 K HA 0.376 4.699 4.320 0.004 0.000 0.199 46 K C -0.901 175.663 176.600 -0.061 0.000 1.140 46 K CA 0.202 56.489 56.287 0.001 0.000 1.030 46 K CB 0.053 32.558 32.500 0.008 0.000 1.437 46 K HN 0.706 nan 8.250 nan 0.000 0.552 47 E N -0.308 119.842 120.200 -0.083 0.000 2.400 47 E HA 0.168 4.520 4.350 0.004 0.000 0.285 47 E C -0.950 175.611 176.600 -0.065 0.000 1.005 47 E CA -0.867 55.450 56.400 -0.138 0.000 0.816 47 E CB 0.807 30.288 29.700 -0.365 0.000 1.220 47 E HN -0.066 nan 8.360 nan 0.000 0.426 48 E N 0.065 120.246 120.200 -0.031 0.000 2.435 48 E HA 0.330 4.682 4.350 0.004 0.000 0.256 48 E C 1.276 177.908 176.600 0.052 0.000 1.245 48 E CA 1.973 58.380 56.400 0.012 0.000 0.989 48 E CB 0.178 29.884 29.700 0.010 0.000 0.983 48 E HN 0.840 nan 8.360 nan 0.000 0.480 49 G N -0.037 108.800 108.800 0.062 0.000 2.353 49 G HA2 -0.346 3.617 3.960 0.004 0.000 0.258 49 G HA3 -0.346 3.617 3.960 0.004 0.000 0.258 49 G C 0.400 175.376 174.900 0.126 0.000 1.013 49 G CA 0.470 45.623 45.100 0.087 0.000 0.622 49 G HN 0.671 nan 8.290 nan 0.000 0.535 50 C N 0.775 120.177 119.300 0.169 0.000 2.273 50 C HA 0.796 5.258 4.460 0.004 0.000 0.328 50 C C 1.062 176.128 174.990 0.126 0.000 1.275 50 C CA -0.055 59.099 59.018 0.227 0.000 1.704 50 C CB 1.237 29.291 27.740 0.523 0.000 2.326 50 C HN 0.463 nan 8.230 nan 0.000 0.517 51 E N 2.366 122.610 120.200 0.074 0.000 2.603 51 E HA 0.190 4.543 4.350 0.004 0.000 0.211 51 E C 0.213 176.796 176.600 -0.029 0.000 0.995 51 E CA -0.009 56.404 56.400 0.021 0.000 0.990 51 E CB 0.087 29.791 29.700 0.007 0.000 1.036 51 E HN 0.538 nan 8.360 nan 0.000 0.475 52 K N 0.493 120.869 120.400 -0.039 0.000 2.484 52 K HA 0.222 4.545 4.320 0.004 0.000 0.280 52 K C 0.304 176.765 176.600 -0.233 0.000 1.013 52 K CA 0.258 56.432 56.287 -0.188 0.000 1.029 52 K CB 0.873 33.245 32.500 -0.212 0.000 0.902 52 K HN 0.209 nan 8.250 nan 0.000 0.481 53 G N 1.737 110.266 108.800 -0.453 0.000 2.600 53 G HA2 0.803 4.765 3.960 0.004 0.000 0.303 53 G HA3 0.803 4.765 3.960 0.004 0.000 0.303 53 G C -1.174 173.286 174.900 -0.734 0.000 1.253 53 G CA -0.506 44.407 45.100 -0.311 0.000 0.974 53 G HN 0.385 nan 8.290 nan 0.000 0.483 54 F N -1.930 118.084 119.950 0.106 0.000 2.923 54 F HA 0.549 5.078 4.527 0.004 0.000 0.323 54 F C 0.353 176.330 175.800 0.295 0.000 1.189 54 F CA -0.565 57.526 58.000 0.153 0.000 0.930 54 F CB 2.298 41.360 39.000 0.104 0.000 1.414 54 F HN 0.492 nan 8.300 nan 0.000 0.496 55 T N -1.508 113.314 114.554 0.446 0.000 3.697 55 T HA 0.538 4.890 4.350 0.004 0.000 0.260 55 T C -0.734 173.944 174.700 -0.037 0.000 0.998 55 T CA -0.362 61.962 62.100 0.374 0.000 1.128 55 T CB 0.216 69.235 68.868 0.252 0.000 1.082 55 T HN 0.821 nan 8.240 nan 0.000 0.541 56 S N 1.030 116.196 115.700 -0.890 0.000 2.669 56 S HA 0.273 4.745 4.470 0.004 0.000 0.304 56 S C 0.045 173.490 174.600 -1.924 0.000 1.021 56 S CA -0.919 56.497 58.200 -1.306 0.000 0.854 56 S CB 0.087 62.779 63.200 -0.846 0.000 1.048 56 S HN 0.366 nan 8.310 nan 0.000 0.452 57 L N 2.944 123.265 121.223 -1.502 0.000 2.633 57 L HA 0.279 4.622 4.340 0.004 0.000 0.235 57 L C 1.749 178.426 176.870 -0.321 0.000 1.163 57 L CA 1.547 56.004 54.840 -0.639 0.000 0.859 57 L CB -0.997 41.027 42.059 -0.058 0.000 0.973 57 L HN 0.869 nan 8.230 nan 0.000 0.451 58 H N -1.265 117.528 119.070 -0.463 0.000 2.681 58 H HA 0.102 4.661 4.556 0.004 0.000 0.268 58 H C 1.765 176.973 175.328 -0.202 0.000 0.967 58 H CA 0.627 56.511 56.048 -0.274 0.000 1.233 58 H CB -0.095 29.518 29.762 -0.248 0.000 1.445 58 H HN 0.421 nan 8.280 nan 0.000 0.494 59 H N -0.565 118.076 119.070 -0.715 0.000 2.556 59 H HA 0.022 4.581 4.556 0.004 0.000 0.268 59 H C 1.152 175.756 175.328 -1.206 0.000 0.996 59 H CA 0.360 55.923 56.048 -0.809 0.000 1.157 59 H CB 0.687 30.218 29.762 -0.385 0.000 1.355 59 H HN 0.254 nan 8.280 nan 0.000 0.597 60 L N 0.195 121.010 121.223 -0.680 0.000 2.316 60 L HA -0.014 4.328 4.340 0.004 0.000 0.207 60 L C 2.260 178.971 176.870 -0.264 0.000 1.070 60 L CA 1.150 55.658 54.840 -0.554 0.000 0.820 60 L CB -0.507 41.469 42.059 -0.139 0.000 0.992 60 L HN 0.102 nan 8.230 nan 0.000 0.466 61 T N -0.497 113.941 114.554 -0.194 0.000 2.708 61 T HA -0.232 4.121 4.350 0.004 0.000 0.266 61 T C 1.919 176.570 174.700 -0.081 0.000 1.037 61 T CA 1.404 63.460 62.100 -0.074 0.000 1.146 61 T CB -0.662 68.205 68.868 -0.002 0.000 0.865 61 T HN 0.473 nan 8.240 nan 0.000 0.435 62 R N 1.365 121.766 120.500 -0.165 0.000 2.200 62 R HA -0.199 4.143 4.340 0.004 0.000 0.234 62 R C 2.235 178.480 176.300 -0.092 0.000 1.127 62 R CA 1.971 58.002 56.100 -0.116 0.000 0.989 62 R CB -0.781 29.400 30.300 -0.197 0.000 0.869 62 R HN 0.663 nan 8.270 nan 0.000 0.459 63 H N 0.369 119.296 119.070 -0.238 0.000 2.525 63 H HA 0.174 4.732 4.556 0.004 0.000 0.275 63 H C 1.535 176.854 175.328 -0.015 0.000 0.984 63 H CA 1.241 57.213 56.048 -0.127 0.000 1.264 63 H CB 0.316 29.975 29.762 -0.172 0.000 1.432 63 H HN 0.265 nan 8.280 nan 0.000 0.549 64 S N 1.509 117.198 115.700 -0.018 0.000 2.344 64 S HA -0.183 4.289 4.470 0.004 0.000 0.217 64 S C 2.114 176.681 174.600 -0.054 0.000 1.033 64 S CA 1.393 59.595 58.200 0.003 0.000 1.017 64 S CB -0.722 62.498 63.200 0.033 0.000 0.941 64 S HN 0.567 nan 8.310 nan 0.000 0.430 65 L N 2.207 123.401 121.223 -0.048 0.000 2.369 65 L HA -0.133 4.209 4.340 0.004 0.000 0.220 65 L C 2.334 179.163 176.870 -0.067 0.000 1.119 65 L CA 1.784 56.598 54.840 -0.042 0.000 0.780 65 L CB -2.047 39.997 42.059 -0.026 0.000 0.906 65 L HN 0.511 nan 8.230 nan 0.000 0.442 66 T N -4.048 110.423 114.554 -0.138 0.000 2.937 66 T HA -0.128 4.225 4.350 0.004 0.000 0.260 66 T C 1.841 176.424 174.700 -0.194 0.000 1.051 66 T CA 0.712 62.699 62.100 -0.189 0.000 1.141 66 T CB -0.657 68.035 68.868 -0.293 0.000 0.879 66 T HN 0.460 nan 8.240 nan 0.000 0.459 67 H N 1.110 120.050 119.070 -0.217 0.000 2.567 67 H HA 0.103 4.661 4.556 0.004 0.000 0.276 67 H C 2.122 177.408 175.328 -0.071 0.000 1.016 67 H CA 1.431 57.401 56.048 -0.129 0.000 1.186 67 H CB 0.110 29.814 29.762 -0.098 0.000 1.351 67 H HN 0.712 nan 8.280 nan 0.000 0.605 68 T N -3.645 110.923 114.554 0.023 0.000 3.280 68 T HA 0.261 4.614 4.350 0.004 0.000 0.256 68 T C 1.317 176.007 174.700 -0.017 0.000 0.995 68 T CA 0.987 63.093 62.100 0.009 0.000 1.144 68 T CB 0.462 69.331 68.868 0.002 0.000 1.140 68 T HN 0.285 nan 8.240 nan 0.000 0.423 69 G N 2.533 111.313 108.800 -0.033 0.000 2.186 69 G HA2 -0.053 3.909 3.960 0.004 0.000 0.130 69 G HA3 -0.053 3.909 3.960 0.004 0.000 0.130 69 G C -0.390 174.489 174.900 -0.036 0.000 1.031 69 G CA -0.036 45.040 45.100 -0.039 0.000 0.697 69 G HN 0.761 nan 8.290 nan 0.000 0.494 70 E N -0.374 119.808 120.200 -0.031 0.000 2.392 70 E HA 0.558 4.910 4.350 0.004 0.000 0.256 70 E C -0.191 176.396 176.600 -0.021 0.000 1.145 70 E CA -0.221 56.162 56.400 -0.028 0.000 0.929 70 E CB 0.979 30.663 29.700 -0.027 0.000 0.998 70 E HN 0.034 nan 8.360 nan 0.000 0.442 71 K N 1.253 121.641 120.400 -0.020 0.000 2.992 71 K HA 0.206 4.528 4.320 0.004 0.000 0.178 71 K C -0.334 176.273 176.600 0.013 0.000 1.122 71 K CA -0.196 56.092 56.287 0.002 0.000 0.926 71 K CB -0.106 32.369 32.500 -0.042 0.000 1.121 71 K HN 0.296 nan 8.250 nan 0.000 0.610 72 N N 0.480 119.177 118.700 -0.006 0.000 2.270 72 N HA -0.026 4.716 4.740 0.004 0.000 0.181 72 N C -0.099 175.368 175.510 -0.072 0.000 1.016 72 N CA 0.748 53.750 53.050 -0.080 0.000 0.870 72 N CB 0.000 38.382 38.487 -0.176 0.000 0.979 72 N HN 0.230 nan 8.380 nan 0.000 0.431 73 F N 0.793 120.781 119.950 0.064 0.000 2.379 73 F HA 0.335 4.865 4.527 0.004 0.000 0.332 73 F C 1.087 176.974 175.800 0.144 0.000 1.096 73 F CA -1.087 56.966 58.000 0.089 0.000 1.105 73 F CB 0.976 40.035 39.000 0.100 0.000 1.189 73 F HN -0.184 nan 8.300 nan 0.000 0.515 74 T N -1.311 113.503 114.554 0.432 0.000 2.940 74 T HA 0.356 4.708 4.350 0.004 0.000 0.288 74 T C -0.640 174.255 174.700 0.326 0.000 1.045 74 T CA -0.992 61.308 62.100 0.333 0.000 1.018 74 T CB 1.246 70.236 68.868 0.202 0.000 1.151 74 T HN 0.794 nan 8.240 nan 0.000 0.529 75 C N 2.713 122.251 119.300 0.396 0.000 2.289 75 C HA 0.313 4.776 4.460 0.004 0.000 0.340 75 C C -0.018 175.070 174.990 0.162 0.000 1.152 75 C CA -0.831 58.387 59.018 0.333 0.000 1.650 75 C CB -2.280 25.857 27.740 0.663 0.000 2.203 75 C HN 0.739 nan 8.230 nan 0.000 0.511 76 D N 4.919 125.331 120.400 0.019 0.000 2.483 76 D HA 0.185 4.827 4.640 0.004 0.000 0.261 76 D C 0.523 176.770 176.300 -0.088 0.000 1.318 76 D CA 1.059 55.009 54.000 -0.083 0.000 1.201 76 D CB 0.035 40.705 40.800 -0.217 0.000 1.127 76 D HN 0.886 nan 8.370 nan 0.000 0.519 77 S N 0.555 116.257 115.700 0.003 0.000 2.565 77 S HA 0.363 4.836 4.470 0.004 0.000 0.269 77 S C -1.379 173.189 174.600 -0.052 0.000 1.153 77 S CA -1.154 57.035 58.200 -0.018 0.000 0.835 77 S CB 2.203 65.140 63.200 -0.439 0.000 1.122 77 S HN -0.071 nan 8.310 nan 0.000 0.462 78 D N 0.279 120.651 120.400 -0.046 0.000 2.317 78 D HA 0.683 5.325 4.640 0.004 0.000 0.234 78 D C 1.093 177.400 176.300 0.012 0.000 1.112 78 D CA 1.391 55.387 54.000 -0.006 0.000 0.840 78 D CB 0.947 41.755 40.800 0.013 0.000 1.078 78 D HN 1.110 nan 8.370 nan 0.000 0.486 79 G N 2.253 111.070 108.800 0.029 0.000 2.905 79 G HA2 -0.216 3.746 3.960 0.004 0.000 0.199 79 G HA3 -0.216 3.746 3.960 0.004 0.000 0.199 79 G C 0.269 175.205 174.900 0.060 0.000 1.370 79 G CA -0.109 45.026 45.100 0.059 0.000 0.966 79 G HN 0.743 nan 8.290 nan 0.000 0.522 80 C N 2.057 121.412 119.300 0.092 0.000 2.369 80 C HA 0.806 5.268 4.460 0.004 0.000 0.358 80 C C 1.036 176.069 174.990 0.071 0.000 1.274 80 C CA 0.379 59.447 59.018 0.083 0.000 1.935 80 C CB 0.878 28.730 27.740 0.188 0.000 2.431 80 C HN 0.475 nan 8.230 nan 0.000 0.545 81 D N 2.454 122.872 120.400 0.030 0.000 2.423 81 D HA 0.079 4.722 4.640 0.004 0.000 0.212 81 D C 0.861 177.169 176.300 0.015 0.000 1.060 81 D CA 0.100 54.118 54.000 0.029 0.000 0.872 81 D CB -0.162 40.641 40.800 0.005 0.000 1.012 81 D HN 0.662 nan 8.370 nan 0.000 0.503 82 L N 3.722 124.917 121.223 -0.046 0.000 2.806 82 L HA -0.121 4.221 4.340 0.004 0.000 0.282 82 L C 0.743 177.522 176.870 -0.151 0.000 1.166 82 L CA 0.209 54.948 54.840 -0.168 0.000 0.969 82 L CB 0.245 42.120 42.059 -0.307 0.000 1.304 82 L HN -0.057 nan 8.230 nan 0.000 0.474 83 R N 4.277 124.690 120.500 -0.145 0.000 2.577 83 R HA 0.475 4.818 4.340 0.004 0.000 0.269 83 R C -0.955 175.217 176.300 -0.214 0.000 1.084 83 R CA -0.432 55.670 56.100 0.004 0.000 1.163 83 R CB 0.496 30.819 30.300 0.038 0.000 1.100 83 R HN 0.267 nan 8.270 nan 0.000 0.547 84 F N -1.511 118.491 119.950 0.087 0.000 2.631 84 F HA 0.253 4.783 4.527 0.004 0.000 0.328 84 F C 1.824 177.704 175.800 0.135 0.000 1.067 84 F CA -0.782 57.271 58.000 0.088 0.000 0.969 84 F CB 1.661 40.714 39.000 0.089 0.000 1.332 84 F HN 0.667 nan 8.300 nan 0.000 0.490 85 T N -1.543 113.193 114.554 0.303 0.000 2.942 85 T HA 0.091 4.443 4.350 0.004 0.000 0.265 85 T C 0.386 175.275 174.700 0.315 0.000 1.062 85 T CA 1.386 63.618 62.100 0.221 0.000 1.139 85 T CB -0.339 68.608 68.868 0.131 0.000 0.883 85 T HN 0.588 nan 8.240 nan 0.000 0.468 86 T N -0.304 114.442 114.554 0.321 0.000 2.896 86 T HA 0.454 4.806 4.350 0.004 0.000 0.297 86 T C 0.324 174.999 174.700 -0.042 0.000 1.108 86 T CA -0.999 61.272 62.100 0.284 0.000 1.004 86 T CB 2.695 71.655 68.868 0.153 0.000 1.159 86 T HN -0.027 nan 8.240 nan 0.000 0.499 87 K N 0.887 120.978 120.400 -0.515 0.000 1.974 87 K HA 0.056 4.379 4.320 0.004 0.000 0.211 87 K C 2.461 178.832 176.600 -0.383 0.000 1.039 87 K CA 1.177 56.944 56.287 -0.867 0.000 0.947 87 K CB -0.785 30.995 32.500 -1.200 0.000 0.735 87 K HN 0.672 nan 8.250 nan 0.000 0.441 88 A N 1.599 124.270 122.820 -0.249 0.000 2.042 88 A HA -0.262 4.060 4.320 0.004 0.000 0.222 88 A C 1.794 179.312 177.584 -0.110 0.000 1.167 88 A CA 2.226 54.177 52.037 -0.142 0.000 0.649 88 A CB -0.917 18.041 19.000 -0.071 0.000 0.809 88 A HN 0.582 nan 8.150 nan 0.000 0.457 89 N N -0.507 118.136 118.700 -0.095 0.000 2.047 89 N HA -0.157 4.585 4.740 0.004 0.000 0.193 89 N C 1.830 177.257 175.510 -0.137 0.000 1.055 89 N CA 1.924 54.944 53.050 -0.049 0.000 0.847 89 N CB -0.375 38.130 38.487 0.030 0.000 1.038 89 N HN 0.318 nan 8.380 nan 0.000 0.427 90 M N 1.217 120.670 119.600 -0.244 0.000 2.192 90 M HA -0.229 4.254 4.480 0.004 0.000 0.259 90 M C 1.763 177.814 176.300 -0.416 0.000 1.071 90 M CA 1.661 56.577 55.300 -0.640 0.000 1.082 90 M CB -0.769 31.488 32.600 -0.571 0.000 1.373 90 M HN 0.287 nan 8.290 nan 0.000 0.408 91 K N 0.410 120.657 120.400 -0.254 0.000 2.218 91 K HA -0.204 4.119 4.320 0.004 0.000 0.205 91 K C 1.826 178.378 176.600 -0.080 0.000 1.046 91 K CA 1.624 57.812 56.287 -0.165 0.000 0.933 91 K CB -0.043 32.367 32.500 -0.149 0.000 0.728 91 K HN 0.445 nan 8.250 nan 0.000 0.454 92 K N -0.361 119.989 120.400 -0.085 0.000 1.965 92 K HA -0.229 4.094 4.320 0.004 0.000 0.214 92 K C 2.121 178.737 176.600 0.027 0.000 1.046 92 K CA 1.820 58.098 56.287 -0.014 0.000 0.944 92 K CB -0.550 31.953 32.500 0.005 0.000 0.726 92 K HN 0.347 nan 8.250 nan 0.000 0.441 93 H N 0.687 119.708 119.070 -0.081 0.000 2.266 93 H HA -0.280 4.278 4.556 0.004 0.000 0.286 93 H C 1.837 177.254 175.328 0.149 0.000 1.102 93 H CA 2.550 58.610 56.048 0.020 0.000 1.182 93 H CB -0.968 28.718 29.762 -0.128 0.000 1.345 93 H HN 0.253 nan 8.280 nan 0.000 0.485 94 F N 1.436 121.033 119.950 -0.588 0.000 2.032 94 F HA -0.362 4.168 4.527 0.004 0.000 0.297 94 F C 2.336 178.058 175.800 -0.130 0.000 1.125 94 F CA 2.420 60.214 58.000 -0.343 0.000 1.202 94 F CB -0.719 38.175 39.000 -0.177 0.000 0.958 94 F HN 0.284 nan 8.300 nan 0.000 0.491 95 N N 0.415 119.237 118.700 0.202 0.000 2.192 95 N HA -0.196 4.546 4.740 0.004 0.000 0.188 95 N C 1.645 177.148 175.510 -0.012 0.000 1.013 95 N CA 1.589 54.707 53.050 0.114 0.000 0.863 95 N CB -0.515 38.030 38.487 0.096 0.000 0.990 95 N HN 0.407 nan 8.380 nan 0.000 0.430 96 R N -1.638 118.855 120.500 -0.010 0.000 2.313 96 R HA 0.140 4.482 4.340 0.004 0.000 0.199 96 R C 0.573 176.834 176.300 -0.064 0.000 0.958 96 R CA 0.295 56.390 56.100 -0.008 0.000 1.047 96 R CB 0.132 30.479 30.300 0.078 0.000 0.955 96 R HN 0.180 nan 8.270 nan 0.000 0.481 97 F N -2.113 117.636 119.950 -0.336 0.000 1.835 97 F HA 0.169 4.698 4.527 0.004 0.000 0.231 97 F C 2.029 177.447 175.800 -0.636 0.000 1.216 97 F CA -0.044 57.655 58.000 -0.503 0.000 1.310 97 F CB 0.164 38.761 39.000 -0.671 0.000 1.827 97 F HN -0.126 nan 8.300 nan 0.000 0.352 98 H N 0.149 118.970 119.070 -0.415 0.000 2.368 98 H HA -0.066 4.493 4.556 0.004 0.000 0.303 98 H C 0.326 175.312 175.328 -0.570 0.000 1.043 98 H CA 1.196 56.817 56.048 -0.712 0.000 1.238 98 H CB -1.378 27.410 29.762 -1.623 0.000 1.417 98 H HN 0.115 nan 8.280 nan 0.000 0.548 99 N N 2.018 120.365 118.700 -0.589 0.000 1.923 99 N HA -0.137 4.605 4.740 0.004 0.000 0.305 99 N C 0.763 176.270 175.510 -0.004 0.000 1.339 99 N CA -0.372 52.716 53.050 0.064 0.000 0.825 99 N CB 0.258 38.936 38.487 0.318 0.000 1.095 99 N HN 0.173 nan 8.380 nan 0.000 0.498 100 I N 2.275 122.862 120.570 0.028 0.000 2.090 100 I HA -0.100 4.072 4.170 0.004 0.000 0.160 100 I C 1.852 177.962 176.117 -0.011 0.000 1.436 100 I CA 0.253 61.550 61.300 -0.005 0.000 0.540 100 I CB -0.655 37.353 38.000 0.013 0.000 1.912 100 I HN 0.790 nan 8.210 nan 0.000 1.138 101 K N -1.014 119.371 120.400 -0.025 0.000 4.378 101 K HA -0.270 4.052 4.320 0.004 0.000 0.416 101 K C 1.230 177.802 176.600 -0.046 0.000 0.469 101 K CA 2.297 58.567 56.287 -0.027 0.000 1.807 101 K CB -1.158 31.340 32.500 -0.003 0.000 0.965 101 K HN 0.656 nan 8.250 nan 0.000 0.530 102 I N -0.275 120.266 120.570 -0.048 0.000 3.366 102 I HA 0.058 4.231 4.170 0.004 0.000 0.267 102 I C 1.240 177.311 176.117 -0.077 0.000 1.149 102 I CA 0.394 61.662 61.300 -0.053 0.000 1.436 102 I CB -0.129 37.849 38.000 -0.038 0.000 1.379 102 I HN 0.192 nan 8.210 nan 0.000 0.460 103 C N 2.897 122.143 119.300 -0.089 0.000 2.700 103 C HA 0.486 4.949 4.460 0.004 0.000 0.529 103 C C 2.028 176.956 174.990 -0.103 0.000 1.093 103 C CA -1.050 57.909 59.018 -0.098 0.000 1.320 103 C CB -2.006 25.643 27.740 -0.151 0.000 1.478 103 C HN 0.365 nan 8.230 nan 0.000 0.598 104 V N -1.206 118.583 119.914 -0.209 0.000 2.358 104 V HA -0.142 3.980 4.120 0.004 0.000 0.246 104 V C 0.800 176.733 176.094 -0.268 0.000 1.047 104 V CA 1.013 63.128 62.300 -0.309 0.000 1.035 104 V CB -1.181 30.313 31.823 -0.548 0.000 0.658 104 V HN 0.655 nan 8.190 nan 0.000 0.452 105 Y N 0.961 121.302 120.300 0.068 0.000 2.480 105 Y HA 0.555 5.107 4.550 0.004 0.000 0.341 105 Y C 0.096 176.082 175.900 0.143 0.000 1.031 105 Y CA -0.432 57.722 58.100 0.090 0.000 1.295 105 Y CB 0.235 38.757 38.460 0.103 0.000 1.162 105 Y HN -0.091 nan 8.280 nan 0.000 0.523 106 V N 2.689 122.769 119.914 0.277 0.000 2.925 106 V HA 0.220 4.343 4.120 0.004 0.000 0.311 106 V C -0.725 175.586 176.094 0.361 0.000 1.104 106 V CA -1.441 61.062 62.300 0.339 0.000 0.954 106 V CB 2.315 34.393 31.823 0.425 0.000 1.022 106 V HN 0.871 nan 8.190 nan 0.000 0.427 107 C N 4.216 123.768 119.300 0.422 0.000 2.311 107 C HA 0.366 4.828 4.460 0.004 0.000 0.357 107 C C 1.102 176.334 174.990 0.403 0.000 1.086 107 C CA -0.329 58.889 59.018 0.334 0.000 1.486 107 C CB -1.798 26.166 27.740 0.374 0.000 1.974 107 C HN 0.930 nan 8.230 nan 0.000 0.508 108 H N 3.802 122.953 119.070 0.135 0.000 2.682 108 H HA 0.091 4.649 4.556 0.004 0.000 0.293 108 H C 1.097 176.543 175.328 0.196 0.000 1.080 108 H CA -0.207 55.926 56.048 0.143 0.000 1.189 108 H CB -0.416 29.410 29.762 0.106 0.000 1.311 108 H HN 0.796 nan 8.280 nan 0.000 0.599 109 F N 1.498 121.498 119.950 0.083 0.000 2.722 109 F HA 0.041 4.570 4.527 0.004 0.000 0.298 109 F C 0.419 176.261 175.800 0.071 0.000 1.175 109 F CA 0.419 58.430 58.000 0.019 0.000 1.462 109 F CB -0.445 38.479 39.000 -0.126 0.000 1.111 109 F HN 0.146 nan 8.300 nan 0.000 0.592 110 E N 0.350 120.641 120.200 0.152 0.000 8.052 110 E HA -0.295 4.058 4.350 0.004 0.000 0.466 110 E C 0.883 177.465 176.600 -0.031 0.000 0.765 110 E CA 0.920 57.338 56.400 0.029 0.000 1.332 110 E CB -0.746 28.955 29.700 0.001 0.000 0.986 110 E HN 0.452 nan 8.360 nan 0.000 0.275 111 N N -0.378 118.319 118.700 -0.004 0.000 1.980 111 N HA -0.365 4.377 4.740 0.004 0.000 0.214 111 N C 1.419 176.963 175.510 0.056 0.000 0.464 111 N CA 2.016 55.061 53.050 -0.008 0.000 4.270 111 N CB -1.556 36.885 38.487 -0.077 0.000 0.738 111 N HN 0.765 nan 8.380 nan 0.000 0.226 112 C N 3.080 122.452 119.300 0.120 0.000 2.425 112 C HA 0.196 4.659 4.460 0.004 0.000 0.277 112 C C 1.568 176.706 174.990 0.246 0.000 1.280 112 C CA 1.622 60.786 59.018 0.243 0.000 1.744 112 C CB -1.940 26.124 27.740 0.540 0.000 1.989 112 C HN 0.786 nan 8.230 nan 0.000 0.491 113 G N 2.721 111.654 108.800 0.223 0.000 2.491 113 G HA2 -0.086 3.876 3.960 0.004 0.000 0.246 113 G HA3 -0.086 3.876 3.960 0.004 0.000 0.246 113 G C -0.102 174.931 174.900 0.222 0.000 0.174 113 G CA 0.724 45.941 45.100 0.195 0.000 1.114 113 G HN 0.790 nan 8.290 nan 0.000 0.515 114 K N 0.265 120.829 120.400 0.273 0.000 2.137 114 K HA 0.939 5.262 4.320 0.004 0.000 0.251 114 K C -0.013 176.674 176.600 0.145 0.000 1.048 114 K CA -0.125 56.293 56.287 0.218 0.000 0.873 114 K CB 2.017 34.589 32.500 0.120 0.000 1.442 114 K HN 1.328 nan 8.250 nan 0.000 0.467 115 A N 0.066 122.800 122.820 -0.143 0.000 2.586 115 A HA 0.802 5.124 4.320 0.004 0.000 0.290 115 A C -1.957 175.259 177.584 -0.613 0.000 1.086 115 A CA -0.629 51.309 52.037 -0.167 0.000 0.665 115 A CB 1.019 19.931 19.000 -0.147 0.000 1.279 115 A HN 0.414 nan 8.150 nan 0.000 0.423 116 F N -0.471 119.470 119.950 -0.015 0.000 2.654 116 F HA 0.404 4.933 4.527 0.004 0.000 0.308 116 F C 1.149 176.994 175.800 0.074 0.000 1.108 116 F CA -0.476 57.515 58.000 -0.015 0.000 0.957 116 F CB 2.483 41.500 39.000 0.028 0.000 1.309 116 F HN 0.778 nan 8.300 nan 0.000 0.446 117 K N 0.486 121.025 120.400 0.233 0.000 2.155 117 K HA 0.112 4.434 4.320 0.004 0.000 0.203 117 K C -0.204 176.627 176.600 0.383 0.000 1.052 117 K CA 1.010 57.416 56.287 0.199 0.000 0.948 117 K CB 0.060 32.620 32.500 0.098 0.000 0.728 117 K HN 0.381 nan 8.250 nan 0.000 0.448 118 K N 0.433 121.020 120.400 0.311 0.000 2.166 118 K HA 0.111 4.434 4.320 0.004 0.000 0.245 118 K C 0.389 176.828 176.600 -0.269 0.000 0.967 118 K CA -0.718 55.649 56.287 0.133 0.000 0.863 118 K CB 1.195 33.709 32.500 0.023 0.000 1.107 118 K HN 0.006 nan 8.250 nan 0.000 0.436 119 H N 2.860 121.292 119.070 -1.063 0.000 2.299 119 H HA -0.051 4.507 4.556 0.004 0.000 0.302 119 H C 1.003 176.006 175.328 -0.541 0.000 1.078 119 H CA 1.885 57.187 56.048 -1.243 0.000 1.323 119 H CB 0.190 29.277 29.762 -1.125 0.000 1.381 119 H HN 0.636 nan 8.280 nan 0.000 0.498 120 N N 0.415 118.976 118.700 -0.231 0.000 2.094 120 N HA -0.191 4.551 4.740 0.004 0.000 0.191 120 N C 1.942 177.210 175.510 -0.403 0.000 1.023 120 N CA 1.193 54.099 53.050 -0.240 0.000 0.857 120 N CB -0.069 38.346 38.487 -0.119 0.000 1.013 120 N HN 0.356 nan 8.380 nan 0.000 0.426 121 Q N 1.184 120.757 119.800 -0.379 0.000 2.077 121 Q HA -0.138 4.204 4.340 0.004 0.000 0.206 121 Q C 2.174 177.533 176.000 -1.068 0.000 0.989 121 Q CA 1.039 56.500 55.803 -0.570 0.000 0.853 121 Q CB -0.742 27.809 28.738 -0.311 0.000 0.907 121 Q HN 0.418 nan 8.270 nan 0.000 0.418 122 L N 0.560 121.301 121.223 -0.802 0.000 1.994 122 L HA -0.179 4.163 4.340 0.004 0.000 0.208 122 L C 1.924 178.517 176.870 -0.461 0.000 1.071 122 L CA 1.929 56.434 54.840 -0.559 0.000 0.745 122 L CB -0.520 41.419 42.059 -0.201 0.000 0.892 122 L HN 0.004 nan 8.230 nan 0.000 0.431 123 K N -0.227 119.859 120.400 -0.523 0.000 2.052 123 K HA -0.225 4.098 4.320 0.004 0.000 0.215 123 K C 2.028 178.382 176.600 -0.409 0.000 1.053 123 K CA 2.127 58.160 56.287 -0.424 0.000 0.934 123 K CB -0.968 31.267 32.500 -0.441 0.000 0.717 123 K HN 0.373 nan 8.250 nan 0.000 0.450 124 V N 0.799 120.402 119.914 -0.518 0.000 2.215 124 V HA -0.314 3.808 4.120 0.004 0.000 0.246 124 V C 2.384 178.372 176.094 -0.177 0.000 1.047 124 V CA 2.453 64.447 62.300 -0.510 0.000 0.999 124 V CB -0.843 30.716 31.823 -0.441 0.000 0.635 124 V HN 0.474 nan 8.190 nan 0.000 0.450 125 H N 0.716 119.648 119.070 -0.230 0.000 2.266 125 H HA -0.312 4.246 4.556 0.004 0.000 0.286 125 H C 2.256 177.725 175.328 0.236 0.000 1.102 125 H CA 2.734 58.823 56.048 0.068 0.000 1.182 125 H CB -0.896 28.989 29.762 0.205 0.000 1.345 125 H HN 0.533 nan 8.280 nan 0.000 0.485 126 Q N -1.269 118.449 119.800 -0.136 0.000 2.207 126 Q HA -0.242 4.100 4.340 0.004 0.000 0.215 126 Q C 2.298 178.402 176.000 0.174 0.000 1.006 126 Q CA 1.957 57.657 55.803 -0.172 0.000 0.903 126 Q CB -0.469 28.177 28.738 -0.154 0.000 0.947 126 Q HN 0.451 nan 8.270 nan 0.000 0.414 127 F N 0.768 120.686 119.950 -0.052 0.000 2.307 127 F HA -0.176 4.354 4.527 0.004 0.000 0.301 127 F C 2.665 178.505 175.800 0.066 0.000 1.076 127 F CA 1.358 59.349 58.000 -0.015 0.000 1.383 127 F CB -0.724 38.251 39.000 -0.043 0.000 1.055 127 F HN 0.114 nan 8.300 nan 0.000 0.526 128 S N -1.261 114.632 115.700 0.323 0.000 2.469 128 S HA -0.181 4.292 4.470 0.004 0.000 0.238 128 S C 1.249 175.909 174.600 0.100 0.000 0.998 128 S CA 1.094 59.421 58.200 0.211 0.000 0.957 128 S CB -0.957 62.405 63.200 0.270 0.000 0.764 128 S HN 0.571 nan 8.310 nan 0.000 0.514 129 H N 1.691 120.803 119.070 0.069 0.000 2.524 129 H HA 0.276 4.834 4.556 0.004 0.000 0.299 129 H C 1.090 176.424 175.328 0.010 0.000 1.074 129 H CA 0.467 56.578 56.048 0.105 0.000 1.115 129 H CB 0.046 29.907 29.762 0.165 0.000 1.522 129 H HN 0.678 nan 8.280 nan 0.000 0.543 130 T N -2.795 111.801 114.554 0.069 0.000 2.555 130 T HA 0.186 4.538 4.350 0.004 0.000 0.234 130 T C 0.864 175.545 174.700 -0.032 0.000 0.837 130 T CA -0.536 61.535 62.100 -0.049 0.000 1.163 130 T CB 2.257 70.989 68.868 -0.226 0.000 1.556 130 T HN 0.110 nan 8.240 nan 0.000 0.520 131 Q N -0.151 119.603 119.800 -0.077 0.000 2.215 131 Q HA 0.176 4.518 4.340 0.004 0.000 0.257 131 Q C 0.327 176.295 176.000 -0.053 0.000 0.792 131 Q CA -0.087 55.687 55.803 -0.048 0.000 0.958 131 Q CB 0.988 29.696 28.738 -0.050 0.000 1.158 131 Q HN 0.773 nan 8.270 nan 0.000 0.490 132 Q N 0.416 120.155 119.800 -0.102 0.000 2.193 132 Q HA 0.500 4.842 4.340 0.004 0.000 0.246 132 Q C -0.475 175.549 176.000 0.040 0.000 0.959 132 Q CA -0.664 55.095 55.803 -0.073 0.000 0.904 132 Q CB 1.498 30.147 28.738 -0.149 0.000 1.238 132 Q HN -0.101 nan 8.270 nan 0.000 0.469 133 L N 1.707 123.001 121.223 0.118 0.000 2.431 133 L HA 0.349 4.691 4.340 0.004 0.000 0.260 133 L C -1.678 175.457 176.870 0.441 0.000 1.098 133 L CA -2.043 52.932 54.840 0.226 0.000 0.800 133 L CB 0.525 42.655 42.059 0.119 0.000 1.210 133 L HN 0.655 nan 8.230 nan 0.000 0.465 134 P HA -0.085 nan 4.420 nan 0.000 0.199 134 P C -0.257 176.981 177.300 -0.102 0.000 1.059 134 P CA 0.499 63.469 63.100 -0.215 0.000 0.723 134 P CB -0.160 31.255 31.700 -0.475 0.000 0.680 135 Y N 1.542 121.823 120.300 -0.031 0.000 2.857 135 Y HA -0.039 4.513 4.550 0.004 0.000 0.381 135 Y C 1.502 177.522 175.900 0.201 0.000 1.369 135 Y CA 0.499 58.627 58.100 0.046 0.000 1.801 135 Y CB -1.050 37.434 38.460 0.041 0.000 1.271 135 Y HN 0.167 nan 8.280 nan 0.000 0.493 136 E N 3.135 123.508 120.200 0.289 0.000 2.227 136 E HA 0.211 4.564 4.350 0.004 0.000 0.268 136 E C -0.600 176.207 176.600 0.346 0.000 0.990 136 E CA -0.945 55.649 56.400 0.324 0.000 0.856 136 E CB 1.722 31.534 29.700 0.187 0.000 1.159 136 E HN 0.596 nan 8.360 nan 0.000 0.401 137 C N 4.251 123.813 119.300 0.437 0.000 2.634 137 C HA 0.301 4.763 4.460 0.004 0.000 0.418 137 C C -2.163 172.951 174.990 0.207 0.000 1.373 137 C CA -0.982 58.268 59.018 0.388 0.000 1.756 137 C CB -0.424 27.640 27.740 0.539 0.000 2.589 137 C HN 0.403 nan 8.230 nan 0.000 0.602 138 P HA 0.514 nan 4.420 nan 0.000 0.298 138 P C -0.847 176.517 177.300 0.107 0.000 1.365 138 P CA 0.337 63.494 63.100 0.094 0.000 0.835 138 P CB 0.599 32.340 31.700 0.070 0.000 0.948 139 H N -0.925 118.089 119.070 -0.092 0.000 2.884 139 H HA 0.149 4.707 4.556 0.004 0.000 0.251 139 H C -0.909 174.355 175.328 -0.106 0.000 1.419 139 H CA -0.560 55.398 56.048 -0.150 0.000 1.201 139 H CB 0.731 30.279 29.762 -0.357 0.000 1.795 139 H HN 0.197 nan 8.280 nan 0.000 0.438 140 E N 0.838 121.070 120.200 0.053 0.000 2.331 140 E HA 0.437 4.790 4.350 0.004 0.000 0.272 140 E C 0.899 177.527 176.600 0.046 0.000 1.036 140 E CA 1.107 57.525 56.400 0.030 0.000 0.864 140 E CB 1.198 30.909 29.700 0.018 0.000 1.035 140 E HN 0.879 nan 8.360 nan 0.000 0.408 141 G N 2.240 111.061 108.800 0.034 0.000 2.525 141 G HA2 -0.354 3.608 3.960 0.004 0.000 0.248 141 G HA3 -0.354 3.608 3.960 0.004 0.000 0.248 141 G C 0.893 175.822 174.900 0.049 0.000 1.238 141 G CA 0.127 45.252 45.100 0.041 0.000 0.926 141 G HN 0.927 nan 8.290 nan 0.000 0.574 142 C N -1.518 117.828 119.300 0.076 0.000 5.885 142 C HA -0.409 4.053 4.460 0.004 0.000 0.328 142 C C 2.334 177.356 174.990 0.054 0.000 2.433 142 C CA 5.167 64.251 59.018 0.110 0.000 2.197 142 C CB -1.484 26.362 27.740 0.176 0.000 3.236 142 C HN 3.202 nan 8.230 nan 0.000 0.260 143 D N -0.959 119.471 120.400 0.049 0.000 2.837 143 D HA -0.254 4.388 4.640 0.004 0.000 0.195 143 D C -0.039 176.249 176.300 -0.019 0.000 1.033 143 D CA 2.056 56.069 54.000 0.021 0.000 1.021 143 D CB -1.616 39.185 40.800 0.002 0.000 1.101 143 D HN 0.987 nan 8.370 nan 0.000 0.431 144 K N 1.083 121.453 120.400 -0.048 0.000 2.473 144 K HA 0.044 4.367 4.320 0.004 0.000 0.277 144 K C 0.466 176.865 176.600 -0.334 0.000 1.052 144 K CA 0.578 56.716 56.287 -0.248 0.000 1.114 144 K CB 0.394 32.692 32.500 -0.337 0.000 0.869 144 K HN 0.299 nan 8.250 nan 0.000 0.481 145 R N 2.283 122.495 120.500 -0.480 0.000 2.705 145 R HA 0.591 4.933 4.340 0.004 0.000 0.246 145 R C -0.538 175.270 176.300 -0.820 0.000 1.142 145 R CA -0.754 55.154 56.100 -0.320 0.000 1.114 145 R CB 0.737 30.993 30.300 -0.073 0.000 1.256 145 R HN 0.330 nan 8.270 nan 0.000 0.536 146 F N -2.258 117.750 119.950 0.096 0.000 2.789 146 F HA 0.322 4.851 4.527 0.004 0.000 0.319 146 F C 0.546 176.435 175.800 0.149 0.000 1.168 146 F CA -0.767 57.292 58.000 0.098 0.000 0.934 146 F CB 1.667 40.718 39.000 0.086 0.000 1.375 146 F HN 0.368 nan 8.300 nan 0.000 0.480 147 S N -0.255 115.659 115.700 0.356 0.000 2.826 147 S HA 0.323 4.795 4.470 0.004 0.000 0.193 147 S C -0.239 174.526 174.600 0.274 0.000 0.838 147 S CA -0.043 58.329 58.200 0.287 0.000 0.844 147 S CB 0.022 63.335 63.200 0.189 0.000 0.816 147 S HN 0.276 nan 8.310 nan 0.000 0.626 148 L N 4.162 125.463 121.223 0.130 0.000 2.456 148 L HA 0.236 4.579 4.340 0.004 0.000 0.277 148 L C -1.639 175.130 176.870 -0.168 0.000 1.124 148 L CA -1.149 53.673 54.840 -0.031 0.000 0.880 148 L CB -0.473 41.579 42.059 -0.013 0.000 1.192 148 L HN 0.159 nan 8.230 nan 0.000 0.463 149 P HA -0.280 nan 4.420 nan 0.000 0.217 149 P C 1.556 178.670 177.300 -0.310 0.000 1.151 149 P CA 1.815 64.585 63.100 -0.550 0.000 0.849 149 P CB 0.120 31.251 31.700 -0.948 0.000 0.787 150 S N -0.491 115.063 115.700 -0.244 0.000 2.374 150 S HA -0.195 4.278 4.470 0.004 0.000 0.227 150 S C 2.131 176.634 174.600 -0.161 0.000 1.037 150 S CA 0.948 59.047 58.200 -0.168 0.000 1.024 150 S CB -0.816 62.313 63.200 -0.119 0.000 0.861 150 S HN -0.039 nan 8.310 nan 0.000 0.456 151 R N 1.135 121.543 120.500 -0.153 0.000 2.092 151 R HA 0.206 4.549 4.340 0.004 0.000 0.231 151 R C 2.432 178.510 176.300 -0.370 0.000 1.119 151 R CA 1.197 57.206 56.100 -0.151 0.000 0.970 151 R CB -1.614 28.669 30.300 -0.028 0.000 0.864 151 R HN 0.626 nan 8.270 nan 0.000 0.440 152 L N 1.406 122.278 121.223 -0.586 0.000 1.970 152 L HA -0.190 4.153 4.340 0.004 0.000 0.212 152 L C 2.475 179.057 176.870 -0.479 0.000 1.071 152 L CA 1.873 56.086 54.840 -1.045 0.000 0.751 152 L CB -0.395 41.283 42.059 -0.635 0.000 0.889 152 L HN 0.063 nan 8.230 nan 0.000 0.432 153 K N 0.045 120.279 120.400 -0.277 0.000 2.173 153 K HA -0.317 4.006 4.320 0.004 0.000 0.207 153 K C 2.320 178.829 176.600 -0.151 0.000 1.046 153 K CA 2.160 58.348 56.287 -0.165 0.000 0.929 153 K CB -0.211 32.209 32.500 -0.134 0.000 0.720 153 K HN 0.403 nan 8.250 nan 0.000 0.453 154 R N -0.310 120.093 120.500 -0.162 0.000 2.073 154 R HA -0.207 4.135 4.340 0.004 0.000 0.234 154 R C 2.505 178.751 176.300 -0.091 0.000 1.134 154 R CA 2.048 58.083 56.100 -0.109 0.000 0.952 154 R CB -0.477 29.774 30.300 -0.082 0.000 0.850 154 R HN 0.387 nan 8.270 nan 0.000 0.433 155 H N 0.889 119.841 119.070 -0.198 0.000 2.387 155 H HA -0.077 4.482 4.556 0.005 0.000 0.299 155 H C 1.543 176.792 175.328 -0.131 0.000 1.099 155 H CA 2.098 58.077 56.048 -0.115 0.000 1.315 155 H CB -0.064 29.685 29.762 -0.021 0.000 1.380 155 H HN 0.326 nan 8.280 nan 0.000 0.513 156 E N 1.211 121.234 120.200 -0.294 0.000 2.136 156 E HA -0.249 4.103 4.350 0.004 0.000 0.202 156 E C 1.854 178.248 176.600 -0.344 0.000 1.019 156 E CA 1.515 57.759 56.400 -0.259 0.000 0.819 156 E CB -0.217 29.431 29.700 -0.085 0.000 0.739 156 E HN 0.663 nan 8.360 nan 0.000 0.458 157 K N 0.707 120.946 120.400 -0.268 0.000 2.448 157 K HA -0.148 4.175 4.320 0.004 0.000 0.200 157 K C 2.055 178.479 176.600 -0.294 0.000 1.045 157 K CA 0.928 57.082 56.287 -0.221 0.000 0.933 157 K CB -0.173 32.238 32.500 -0.149 0.000 0.755 157 K HN 0.033 nan 8.250 nan 0.000 0.481 158 V N 1.122 120.731 119.914 -0.509 0.000 2.284 158 V HA -0.155 3.967 4.120 0.004 0.000 0.236 158 V C 1.172 176.946 176.094 -0.535 0.000 1.044 158 V CA 0.973 62.944 62.300 -0.549 0.000 1.019 158 V CB -0.475 30.890 31.823 -0.763 0.000 0.657 158 V HN 0.392 nan 8.190 nan 0.000 0.465 159 H N 1.850 120.681 119.070 -0.399 0.000 3.356 159 H HA 0.600 5.159 4.556 0.004 0.000 0.260 159 H C -0.076 175.029 175.328 -0.371 0.000 1.570 159 H CA 0.649 56.421 56.048 -0.461 0.000 1.547 159 H CB -0.532 28.716 29.762 -0.856 0.000 1.774 159 H HN 0.399 nan 8.280 nan 0.000 0.542 160 A N 1.506 124.200 122.820 -0.209 0.000 2.522 160 A HA 0.582 4.904 4.320 0.004 0.000 0.290 160 A C 0.392 177.838 177.584 -0.231 0.000 1.047 160 A CA 0.024 51.952 52.037 -0.183 0.000 0.935 160 A CB 0.986 19.894 19.000 -0.154 0.000 1.451 160 A HN 0.777 nan 8.150 nan 0.000 0.398 161 G N 0.477 109.084 108.800 -0.322 0.000 2.168 161 G HA2 0.358 4.320 3.960 0.004 0.000 0.066 161 G HA3 0.358 4.320 3.960 0.004 0.000 0.066 161 G C -1.295 173.170 174.900 -0.724 0.000 0.769 161 G CA 0.293 45.144 45.100 -0.415 0.000 1.176 161 G HN 1.044 nan 8.290 nan 0.000 0.423 162 Y N 2.357 122.482 120.300 -0.292 0.000 2.643 162 Y HA 0.396 4.948 4.550 0.003 0.000 0.290 162 Y C -2.486 173.086 175.900 -0.547 0.000 1.064 162 Y CA -1.535 56.276 58.100 -0.482 0.000 1.205 162 Y CB 1.537 39.585 38.460 -0.687 0.000 1.130 162 Y HN 0.241 nan 8.280 nan 0.000 0.593 163 P HA 0.108 nan 4.420 nan 0.000 0.271 163 P C 0.569 177.766 177.300 -0.172 0.000 1.216 163 P CA 0.118 63.024 63.100 -0.323 0.000 0.776 163 P CB 1.162 32.714 31.700 -0.247 0.000 0.881 164 C N 3.988 123.257 119.300 -0.052 0.000 2.563 164 C HA 0.421 4.883 4.460 0.004 0.000 0.358 164 C C 0.172 175.237 174.990 0.125 0.000 1.336 164 C CA -0.521 58.597 59.018 0.167 0.000 2.454 164 C CB -0.225 27.815 27.740 0.501 0.000 2.448 164 C HN 0.403 nan 8.230 nan 0.000 0.670 165 K N 2.388 122.883 120.400 0.158 0.000 2.478 165 K HA 0.352 4.674 4.320 0.004 0.000 0.236 165 K C -0.858 175.786 176.600 0.074 0.000 1.021 165 K CA -0.028 56.314 56.287 0.091 0.000 1.010 165 K CB 1.030 33.570 32.500 0.067 0.000 1.331 165 K HN 0.605 nan 8.250 nan 0.000 0.470 166 K N 2.123 122.544 120.400 0.035 0.000 3.301 166 K HA 0.119 4.442 4.320 0.004 0.000 0.170 166 K C -1.411 175.180 176.600 -0.016 0.000 1.061 166 K CA -0.333 55.932 56.287 -0.037 0.000 0.807 166 K CB 0.005 32.388 32.500 -0.195 0.000 0.889 166 K HN 0.697 nan 8.250 nan 0.000 0.564 167 D N -0.349 120.054 120.400 0.005 0.000 10.957 167 D HA -0.202 4.441 4.640 0.004 0.000 0.361 167 D C 0.373 176.685 176.300 0.020 0.000 3.111 167 D CA 0.883 54.888 54.000 0.009 0.000 2.605 167 D CB 0.352 41.152 40.800 0.000 0.000 1.159 167 D HN 0.263 nan 8.370 nan 0.000 0.941 168 D N 0.021 120.434 120.400 0.022 0.000 2.228 168 D HA -0.170 4.473 4.640 0.004 0.000 0.203 168 D C 1.805 178.126 176.300 0.035 0.000 0.988 168 D CA 1.873 55.891 54.000 0.030 0.000 0.864 168 D CB -0.394 40.422 40.800 0.026 0.000 0.928 168 D HN 0.454 nan 8.370 nan 0.000 0.469 169 S N -0.309 115.407 115.700 0.026 0.000 2.392 169 S HA -0.223 4.250 4.470 0.004 0.000 0.225 169 S C 1.636 176.266 174.600 0.049 0.000 1.041 169 S CA 0.896 59.112 58.200 0.027 0.000 1.100 169 S CB -0.933 62.273 63.200 0.009 0.000 1.029 169 S HN 0.402 nan 8.310 nan 0.000 0.424 170 C N 1.750 121.082 119.300 0.052 0.000 2.585 170 C HA 0.692 5.154 4.460 0.004 0.000 0.406 170 C C 0.876 175.940 174.990 0.122 0.000 1.312 170 C CA -0.132 58.955 59.018 0.114 0.000 1.924 170 C CB 0.303 28.109 27.740 0.109 0.000 2.578 170 C HN 0.608 nan 8.230 nan 0.000 0.580 171 S N 3.867 119.660 115.700 0.155 0.000 3.101 171 S HA 0.156 4.629 4.470 0.004 0.000 0.252 171 S C -0.415 174.248 174.600 0.105 0.000 0.920 171 S CA -0.402 57.861 58.200 0.104 0.000 1.158 171 S CB -0.242 63.007 63.200 0.082 0.000 1.125 171 S HN 0.795 nan 8.310 nan 0.000 0.608 172 F N 3.637 123.586 119.950 -0.002 0.000 2.459 172 F HA 0.446 4.974 4.527 0.002 0.000 0.346 172 F C 1.075 176.799 175.800 -0.127 0.000 1.128 172 F CA -0.509 57.451 58.000 -0.067 0.000 1.268 172 F CB 0.532 39.475 39.000 -0.096 0.000 1.161 172 F HN 0.034 nan 8.300 nan 0.000 0.583 173 V N 2.129 121.325 119.914 -1.196 0.000 4.769 173 V HA 0.671 4.793 4.120 0.004 0.000 0.212 173 V C 0.683 175.781 176.094 -1.659 0.000 1.136 173 V CA 0.018 61.672 62.300 -1.076 0.000 0.980 173 V CB -1.006 30.455 31.823 -0.604 0.000 1.137 173 V HN 1.414 nan 8.190 nan 0.000 0.341 174 G N -1.090 107.119 108.800 -0.984 0.000 3.532 174 G HA2 0.277 4.240 3.960 0.004 0.000 0.272 174 G HA3 0.277 4.240 3.960 0.004 0.000 0.272 174 G C -0.233 174.651 174.900 -0.026 0.000 3.843 174 G CA -0.039 44.821 45.100 -0.401 0.000 0.482 174 G HN 0.583 nan 8.290 nan 0.000 0.274 175 K N 0.288 120.756 120.400 0.114 0.000 2.044 175 K HA -0.128 4.194 4.320 0.004 0.000 0.224 175 K C 1.222 177.926 176.600 0.173 0.000 1.056 175 K CA 2.496 58.858 56.287 0.124 0.000 0.962 175 K CB -0.137 32.470 32.500 0.177 0.000 0.730 175 K HN 0.576 nan 8.250 nan 0.000 0.453 176 T N -2.676 112.063 114.554 0.307 0.000 2.868 176 T HA 0.067 4.420 4.350 0.004 0.000 0.306 176 T C -0.176 174.842 174.700 0.531 0.000 1.224 176 T CA -0.859 61.515 62.100 0.456 0.000 1.012 176 T CB 1.119 70.171 68.868 0.307 0.000 1.221 176 T HN 0.242 nan 8.240 nan 0.000 0.499 177 W N 2.522 123.995 121.300 0.289 0.000 2.289 177 W HA -0.305 4.356 4.660 0.001 0.000 0.331 177 W C 2.495 179.098 176.519 0.141 0.000 1.283 177 W CA 3.535 60.952 57.345 0.120 0.000 1.252 177 W CB -0.994 28.381 29.460 -0.141 0.000 1.153 177 W HN 0.974 nan 8.180 nan 0.000 0.467 178 T N -0.173 114.615 114.554 0.391 0.000 2.649 178 T HA -0.301 4.052 4.350 0.004 0.000 0.268 178 T C 1.962 176.738 174.700 0.126 0.000 1.036 178 T CA 2.681 64.910 62.100 0.215 0.000 1.157 178 T CB -1.017 67.948 68.868 0.162 0.000 0.861 178 T HN 0.285 nan 8.240 nan 0.000 0.445 179 L N -0.477 120.850 121.223 0.173 0.000 2.179 179 L HA 0.170 4.512 4.340 0.004 0.000 0.208 179 L C 2.685 179.664 176.870 0.181 0.000 1.096 179 L CA 1.155 56.090 54.840 0.159 0.000 0.779 179 L CB -0.996 41.183 42.059 0.199 0.000 0.922 179 L HN 0.314 nan 8.230 nan 0.000 0.443 180 Y N 1.052 121.401 120.300 0.080 0.000 2.200 180 Y HA -0.144 4.408 4.550 0.003 0.000 0.290 180 Y C 2.213 178.057 175.900 -0.093 0.000 1.137 180 Y CA 1.035 59.138 58.100 0.004 0.000 1.163 180 Y CB -0.513 37.843 38.460 -0.173 0.000 0.988 180 Y HN -0.050 nan 8.280 nan 0.000 0.518 181 L N 0.719 121.410 121.223 -0.886 0.000 1.971 181 L HA -0.304 4.038 4.340 0.004 0.000 0.215 181 L C 2.560 179.170 176.870 -0.435 0.000 1.072 181 L CA 2.370 56.673 54.840 -0.893 0.000 0.758 181 L CB -0.695 41.102 42.059 -0.436 0.000 0.889 181 L HN 0.263 nan 8.230 nan 0.000 0.433 182 K N -0.862 119.415 120.400 -0.206 0.000 2.077 182 K HA -0.331 3.992 4.320 0.004 0.000 0.213 182 K C 2.004 178.537 176.600 -0.111 0.000 1.051 182 K CA 2.215 58.432 56.287 -0.116 0.000 0.929 182 K CB -0.690 31.786 32.500 -0.041 0.000 0.715 182 K HN 0.363 nan 8.250 nan 0.000 0.451 183 H N 0.764 119.757 119.070 -0.129 0.000 2.394 183 H HA -0.153 4.405 4.556 0.003 0.000 0.297 183 H C 1.662 176.837 175.328 -0.255 0.000 1.113 183 H CA 2.042 58.050 56.048 -0.067 0.000 1.277 183 H CB 0.072 29.935 29.762 0.168 0.000 1.370 183 H HN 0.012 nan 8.280 nan 0.000 0.506 184 V N 0.291 119.925 119.914 -0.466 0.000 2.273 184 V HA -0.097 4.026 4.120 0.004 0.000 0.242 184 V C 2.695 178.508 176.094 -0.467 0.000 1.035 184 V CA 1.355 63.030 62.300 -1.041 0.000 1.013 184 V CB -1.326 30.059 31.823 -0.730 0.000 0.652 184 V HN 0.654 nan 8.190 nan 0.000 0.452 185 A N 0.448 123.091 122.820 -0.296 0.000 1.823 185 A HA -0.248 4.074 4.320 0.004 0.000 0.214 185 A C 2.183 179.695 177.584 -0.121 0.000 1.227 185 A CA 1.909 53.848 52.037 -0.164 0.000 0.616 185 A CB -0.959 17.959 19.000 -0.136 0.000 0.874 185 A HN 0.520 nan 8.150 nan 0.000 0.455 186 E N -1.228 118.904 120.200 -0.112 0.000 2.197 186 E HA -0.212 4.140 4.350 0.004 0.000 0.205 186 E C 1.153 177.699 176.600 -0.090 0.000 1.029 186 E CA 1.602 57.951 56.400 -0.086 0.000 0.828 186 E CB -0.276 29.377 29.700 -0.077 0.000 0.737 186 E HN 0.558 nan 8.360 nan 0.000 0.464 187 C N -2.493 116.730 119.300 -0.128 0.000 3.537 187 C HA 0.415 4.877 4.460 0.004 0.000 0.241 187 C C 0.001 174.993 174.990 0.005 0.000 3.137 187 C CA -0.099 58.854 59.018 -0.109 0.000 1.892 187 C CB -0.005 27.600 27.740 -0.225 0.000 3.438 187 C HN 0.728 nan 8.230 nan 0.000 0.455 188 H N 0.000 118.953 119.070 -0.194 0.000 2.539 188 H HA 0.000 4.560 4.556 0.006 0.000 0.296 188 H CA 0.000 55.984 56.048 -0.107 0.000 1.023 188 H CB 0.000 29.720 29.762 -0.070 0.000 1.292 188 H HN 0.000 nan 8.280 nan 0.000 0.496