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 2bmx_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLLTIGDQFP AYQLTALIGG DLSKVDAKQP GDYFTTITSD EHPGKWRVVF DATA SEQUENCE FWPKDFTFVC PTEIAAFSKL NDEFEDRDAQ ILGVSIDSEF AHFQWRAQHN DATA SEQUENCE DLKTLPFPXL SDIKRELSQA AGVLNADGVA DRVTFIVDPN NEIQFVSATA DATA SEQUENCE GSVGRNVDEV LRVLDALQSD ELCASNWR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.010 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 2 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 3 L N 2.305 123.528 121.223 -0.001 0.000 2.483 3 L HA 0.173 4.513 4.340 -0.001 0.000 0.276 3 L C 0.254 177.165 176.870 0.069 0.000 1.213 3 L CA -0.007 54.855 54.840 0.036 0.000 0.843 3 L CB 0.136 42.198 42.059 0.006 0.000 1.107 3 L HN 0.322 nan 8.230 nan 0.000 0.487 4 L N 3.007 124.310 121.223 0.132 0.000 2.461 4 L HA 0.282 4.621 4.340 -0.001 0.000 0.272 4 L C 0.693 177.692 176.870 0.216 0.000 1.197 4 L CA 0.624 55.547 54.840 0.138 0.000 0.836 4 L CB 0.590 42.702 42.059 0.087 0.000 1.105 4 L HN 0.806 nan 8.230 nan 0.000 0.477 5 T N 2.198 116.837 114.554 0.141 0.000 2.742 5 T HA 0.532 4.881 4.350 -0.001 0.000 0.282 5 T C -0.216 174.554 174.700 0.117 0.000 1.025 5 T CA -0.883 61.284 62.100 0.111 0.000 1.020 5 T CB 0.676 69.573 68.868 0.048 0.000 1.317 5 T HN 0.212 nan 8.240 nan 0.000 0.538 6 I N 2.135 122.757 120.570 0.087 0.000 2.906 6 I HA 0.149 4.318 4.170 -0.001 0.000 0.301 6 I C 1.887 178.049 176.117 0.076 0.000 1.221 6 I CA 1.883 63.237 61.300 0.090 0.000 1.435 6 I CB -0.583 37.460 38.000 0.072 0.000 1.345 6 I HN 1.095 nan 8.210 nan 0.000 0.558 7 G N 5.094 113.941 108.800 0.078 0.000 2.241 7 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.244 7 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.244 7 G C 0.139 175.070 174.900 0.052 0.000 0.998 7 G CA -0.140 44.993 45.100 0.054 0.000 0.621 7 G HN 0.554 nan 8.290 nan 0.000 0.519 8 D N 1.465 121.907 120.400 0.069 0.000 2.341 8 D HA 0.411 5.050 4.640 -0.001 0.000 0.245 8 D C 0.700 177.041 176.300 0.068 0.000 1.106 8 D CA -0.006 54.028 54.000 0.058 0.000 0.905 8 D CB 0.569 41.405 40.800 0.060 0.000 1.202 8 D HN 0.172 nan 8.370 nan 0.000 0.426 9 Q N 1.123 120.947 119.800 0.041 0.000 2.271 9 Q HA 0.066 4.406 4.340 -0.001 0.000 0.273 9 Q C -0.134 175.907 176.000 0.068 0.000 1.051 9 Q CA -0.048 55.783 55.803 0.048 0.000 0.901 9 Q CB 0.224 28.968 28.738 0.010 0.000 1.174 9 Q HN 0.340 nan 8.270 nan 0.000 0.385 10 F N 5.175 125.095 119.950 -0.050 0.000 2.553 10 F HA 0.077 4.603 4.527 -0.001 0.000 0.356 10 F C -1.674 174.106 175.800 -0.033 0.000 1.142 10 F CA -1.531 56.420 58.000 -0.081 0.000 1.322 10 F CB 0.239 39.202 39.000 -0.060 0.000 1.126 10 F HN 0.395 nan 8.300 nan 0.000 0.599 11 P HA 0.190 nan 4.420 nan 0.000 0.269 11 P C -1.166 176.095 177.300 -0.064 0.000 1.209 11 P CA -0.286 62.635 63.100 -0.298 0.000 0.776 11 P CB 0.410 31.878 31.700 -0.386 0.000 0.876 12 A N 2.809 125.595 122.820 -0.057 0.000 2.466 12 A HA 0.453 4.772 4.320 -0.001 0.000 0.238 12 A C -0.457 177.134 177.584 0.011 0.000 1.074 12 A CA 0.571 52.552 52.037 -0.093 0.000 0.774 12 A CB -0.670 18.276 19.000 -0.090 0.000 1.015 12 A HN 0.644 nan 8.150 nan 0.000 0.498 13 Y N -2.535 117.768 120.300 0.006 0.000 2.656 13 Y HA 0.696 5.246 4.550 -0.001 0.000 0.334 13 Y C -0.825 175.086 175.900 0.018 0.000 1.179 13 Y CA -0.984 57.121 58.100 0.009 0.000 1.050 13 Y CB 1.361 39.841 38.460 0.033 0.000 1.308 13 Y HN 0.673 nan 8.280 nan 0.000 0.456 14 Q N 2.520 122.461 119.800 0.235 0.000 2.567 14 Q HA 0.572 4.912 4.340 -0.001 0.000 0.233 14 Q C -2.557 173.528 176.000 0.141 0.000 0.833 14 Q CA -0.312 55.578 55.803 0.144 0.000 0.844 14 Q CB 1.311 30.076 28.738 0.045 0.000 1.423 14 Q HN 0.899 nan 8.270 nan 0.000 0.442 15 L N 2.031 123.356 121.223 0.170 0.000 2.422 15 L HA 0.542 4.881 4.340 -0.001 0.000 0.264 15 L C -0.041 176.883 176.870 0.090 0.000 0.984 15 L CA -1.023 53.879 54.840 0.103 0.000 0.819 15 L CB 2.399 44.509 42.059 0.085 0.000 1.330 15 L HN 0.474 nan 8.230 nan 0.000 0.410 16 T N 2.133 116.710 114.554 0.038 0.000 2.908 16 T HA 0.359 4.708 4.350 -0.001 0.000 0.301 16 T C 0.166 174.934 174.700 0.112 0.000 1.019 16 T CA -0.103 62.021 62.100 0.041 0.000 1.152 16 T CB 0.764 69.582 68.868 -0.085 0.000 0.966 16 T HN 0.633 nan 8.240 nan 0.000 0.540 17 A N 3.173 126.113 122.820 0.200 0.000 2.374 17 A HA 0.719 5.039 4.320 -0.001 0.000 0.317 17 A C -0.521 177.314 177.584 0.419 0.000 1.094 17 A CA -0.874 51.325 52.037 0.270 0.000 0.765 17 A CB 1.000 20.132 19.000 0.219 0.000 1.268 17 A HN 0.770 nan 8.150 nan 0.000 0.438 18 L N 2.378 123.871 121.223 0.449 0.000 2.360 18 L HA 0.427 4.766 4.340 -0.001 0.000 0.276 18 L C -0.103 176.889 176.870 0.204 0.000 1.121 18 L CA -0.052 55.035 54.840 0.413 0.000 0.845 18 L CB 0.023 42.328 42.059 0.411 0.000 1.143 18 L HN 0.615 nan 8.230 nan 0.000 0.452 19 I N 4.164 124.819 120.570 0.141 0.000 2.872 19 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 19 I C 1.256 177.390 176.117 0.028 0.000 1.216 19 I CA 1.194 62.549 61.300 0.091 0.000 1.424 19 I CB 0.580 38.622 38.000 0.071 0.000 1.351 19 I HN 0.811 nan 8.210 nan 0.000 0.592 20 G N 3.656 112.465 108.800 0.014 0.000 2.606 20 G HA2 0.512 4.471 3.960 -0.001 0.000 0.252 20 G HA3 0.512 4.471 3.960 -0.001 0.000 0.252 20 G C 0.030 174.897 174.900 -0.055 0.000 1.206 20 G CA 0.221 45.283 45.100 -0.064 0.000 0.861 20 G HN 1.233 nan 8.290 nan 0.000 0.561 21 G N -0.178 108.558 108.800 -0.106 0.000 2.655 21 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.680 21 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.680 21 G C -0.480 174.369 174.900 -0.085 0.000 1.302 21 G CA -0.080 44.974 45.100 -0.076 0.000 0.872 21 G HN 0.858 nan 8.290 nan 0.000 0.540 22 D N 0.360 120.721 120.400 -0.064 0.000 2.412 22 D HA 0.191 4.830 4.640 -0.001 0.000 0.257 22 D C 1.948 178.232 176.300 -0.025 0.000 1.217 22 D CA -0.035 53.927 54.000 -0.064 0.000 0.897 22 D CB 0.582 41.355 40.800 -0.045 0.000 1.132 22 D HN 0.407 nan 8.370 nan 0.000 0.493 23 L N 3.009 124.204 121.223 -0.048 0.000 2.275 23 L HA -0.139 4.201 4.340 -0.001 0.000 0.215 23 L C 2.610 179.550 176.870 0.117 0.000 1.119 23 L CA 1.035 55.901 54.840 0.042 0.000 0.790 23 L CB -0.475 41.497 42.059 -0.145 0.000 0.919 23 L HN 0.425 nan 8.230 nan 0.000 0.443 24 S N 0.725 116.443 115.700 0.030 0.000 2.481 24 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 24 S C 2.324 176.956 174.600 0.054 0.000 0.996 24 S CA 1.577 59.805 58.200 0.046 0.000 0.942 24 S CB -0.334 62.867 63.200 0.002 0.000 0.768 24 S HN 0.383 nan 8.310 nan 0.000 0.520 25 K N 0.483 120.908 120.400 0.041 0.000 2.243 25 K HA 0.673 4.993 4.320 -0.001 0.000 0.201 25 K C 1.053 177.671 176.600 0.030 0.000 1.051 25 K CA 0.725 57.028 56.287 0.027 0.000 0.970 25 K CB -1.649 30.857 32.500 0.010 0.000 0.755 25 K HN 0.957 nan 8.250 nan 0.000 0.465 26 V N 2.453 122.398 119.914 0.052 0.000 2.585 26 V HA 0.428 4.548 4.120 -0.001 0.000 0.296 26 V C 0.297 176.374 176.094 -0.028 0.000 1.035 26 V CA 0.115 62.413 62.300 -0.003 0.000 1.084 26 V CB -0.960 30.843 31.823 -0.034 0.000 0.953 26 V HN 0.621 nan 8.190 nan 0.000 0.483 27 D N 4.054 124.417 120.400 -0.062 0.000 2.417 27 D HA 0.553 5.192 4.640 -0.001 0.000 0.250 27 D C 0.744 176.979 176.300 -0.109 0.000 1.166 27 D CA 0.142 54.109 54.000 -0.055 0.000 0.881 27 D CB 1.233 42.007 40.800 -0.042 0.000 1.164 27 D HN 1.789 nan 8.370 nan 0.000 0.467 28 A N 1.608 124.401 122.820 -0.046 0.000 2.916 28 A HA 0.491 4.810 4.320 -0.001 0.000 0.254 28 A C 2.122 179.684 177.584 -0.037 0.000 1.544 28 A CA 0.855 52.868 52.037 -0.039 0.000 1.224 28 A CB -0.980 18.075 19.000 0.090 0.000 1.012 28 A HN 0.927 nan 8.150 nan 0.000 0.636 29 K N -1.041 119.318 120.400 -0.068 0.000 2.103 29 K HA 0.325 4.644 4.320 -0.001 0.000 0.204 29 K C 1.013 177.597 176.600 -0.026 0.000 1.052 29 K CA 1.983 58.249 56.287 -0.036 0.000 0.945 29 K CB -0.609 31.869 32.500 -0.037 0.000 0.722 29 K HN 1.336 nan 8.250 nan 0.000 0.443 30 Q N -0.858 118.914 119.800 -0.046 0.000 2.418 30 Q HA 0.539 4.878 4.340 -0.001 0.000 0.282 30 Q C -2.505 173.486 176.000 -0.016 0.000 1.044 30 Q CA -0.806 54.990 55.803 -0.011 0.000 0.813 30 Q CB 1.539 30.281 28.738 0.007 0.000 1.428 30 Q HN 0.094 nan 8.270 nan 0.000 0.402 31 P HA -0.100 nan 4.420 nan 0.000 0.217 31 P C 1.324 178.792 177.300 0.280 0.000 1.148 31 P CA 1.935 65.146 63.100 0.185 0.000 0.828 31 P CB 0.035 31.839 31.700 0.174 0.000 0.783 32 G N -0.715 108.216 108.800 0.219 0.000 2.744 32 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.211 32 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.211 32 G C 0.991 175.983 174.900 0.152 0.000 1.143 32 G CA 0.171 45.455 45.100 0.306 0.000 0.788 32 G HN 0.172 nan 8.290 nan 0.000 0.534 33 D N -0.091 120.271 120.400 -0.064 0.000 2.312 33 D HA -0.047 4.592 4.640 -0.001 0.000 0.211 33 D C 1.236 177.352 176.300 -0.307 0.000 0.964 33 D CA 0.559 54.431 54.000 -0.214 0.000 0.877 33 D CB -0.049 40.545 40.800 -0.343 0.000 0.924 33 D HN 0.546 nan 8.370 nan 0.000 0.515 34 Y N -1.097 119.071 120.300 -0.221 0.000 2.511 34 Y HA 0.126 4.676 4.550 -0.001 0.000 0.279 34 Y C 0.351 175.859 175.900 -0.653 0.000 1.157 34 Y CA -0.062 57.739 58.100 -0.499 0.000 1.300 34 Y CB 0.151 38.167 38.460 -0.739 0.000 1.052 34 Y HN -0.200 nan 8.280 nan 0.000 0.529 35 F N -0.830 119.258 119.950 0.229 0.000 2.576 35 F HA 0.560 5.086 4.527 -0.001 0.000 0.313 35 F C 0.031 175.898 175.800 0.112 0.000 1.078 35 F CA -1.150 56.956 58.000 0.175 0.000 0.921 35 F CB 1.969 41.063 39.000 0.156 0.000 1.232 35 F HN -0.364 nan 8.300 nan 0.000 0.459 36 T N -2.422 112.306 114.554 0.289 0.000 2.865 36 T HA 0.502 4.851 4.350 -0.001 0.000 0.294 36 T C -0.759 174.037 174.700 0.160 0.000 1.119 36 T CA -1.020 61.190 62.100 0.183 0.000 1.007 36 T CB 1.600 70.548 68.868 0.134 0.000 1.225 36 T HN 0.396 nan 8.240 nan 0.000 0.515 37 T N 1.848 116.468 114.554 0.110 0.000 2.780 37 T HA 0.515 4.865 4.350 -0.001 0.000 0.294 37 T C -0.158 174.601 174.700 0.097 0.000 0.949 37 T CA -0.372 61.783 62.100 0.092 0.000 1.074 37 T CB -0.176 68.727 68.868 0.059 0.000 0.910 37 T HN 0.427 nan 8.240 nan 0.000 0.501 38 I N 3.902 124.552 120.570 0.133 0.000 2.389 38 I HA 0.343 4.513 4.170 -0.001 0.000 0.288 38 I C 0.862 177.092 176.117 0.189 0.000 0.999 38 I CA -0.765 60.631 61.300 0.160 0.000 1.129 38 I CB 1.822 39.967 38.000 0.242 0.000 1.288 38 I HN 0.655 nan 8.210 nan 0.000 0.444 39 T N 0.659 115.249 114.554 0.060 0.000 2.948 39 T HA 0.232 4.582 4.350 -0.001 0.000 0.285 39 T C 1.033 175.561 174.700 -0.287 0.000 1.019 39 T CA -0.503 61.547 62.100 -0.084 0.000 1.013 39 T CB 1.714 70.518 68.868 -0.107 0.000 1.117 39 T HN 0.591 nan 8.240 nan 0.000 0.533 40 S N -0.303 114.957 115.700 -0.734 0.000 2.547 40 S HA -0.027 4.442 4.470 -0.001 0.000 0.235 40 S C 0.612 175.051 174.600 -0.268 0.000 0.980 40 S CA 0.378 58.108 58.200 -0.783 0.000 0.941 40 S CB -0.379 62.264 63.200 -0.929 0.000 0.763 40 S HN 0.756 nan 8.310 nan 0.000 0.532 41 D N 0.953 121.235 120.400 -0.198 0.000 2.369 41 D HA 0.129 4.768 4.640 -0.001 0.000 0.211 41 D C 1.388 177.614 176.300 -0.123 0.000 1.077 41 D CA 0.164 54.093 54.000 -0.119 0.000 0.842 41 D CB 0.123 40.863 40.800 -0.100 0.000 0.947 41 D HN 0.492 nan 8.370 nan 0.000 0.509 42 E N 0.442 120.525 120.200 -0.195 0.000 2.274 42 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 42 E C 0.332 176.627 176.600 -0.509 0.000 0.996 42 E CA 0.992 57.173 56.400 -0.365 0.000 0.840 42 E CB 0.122 29.518 29.700 -0.507 0.000 0.772 42 E HN 0.216 nan 8.360 nan 0.000 0.491 43 H N 0.402 119.491 119.070 0.031 0.000 2.500 43 H HA 0.255 4.810 4.556 -0.001 0.000 0.243 43 H C -2.247 173.099 175.328 0.031 0.000 1.318 43 H CA -1.981 54.095 56.048 0.046 0.000 1.077 43 H CB 0.112 29.915 29.762 0.069 0.000 1.748 43 H HN 0.220 nan 8.280 nan 0.000 0.556 44 P HA 0.074 nan 4.420 nan 0.000 0.268 44 P C 1.148 178.485 177.300 0.062 0.000 1.204 44 P CA 0.906 64.032 63.100 0.043 0.000 0.768 44 P CB 1.188 32.896 31.700 0.014 0.000 0.842 45 G N 1.502 110.326 108.800 0.039 0.000 2.176 45 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.253 45 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.253 45 G C 0.075 175.028 174.900 0.088 0.000 0.979 45 G CA -0.090 45.037 45.100 0.045 0.000 0.641 45 G HN 0.560 nan 8.290 nan 0.000 0.530 46 K N -0.241 120.226 120.400 0.110 0.000 2.123 46 K HA 0.494 4.814 4.320 -0.001 0.000 0.259 46 K C -0.127 176.567 176.600 0.156 0.000 0.960 46 K CA -1.026 55.375 56.287 0.190 0.000 0.872 46 K CB 0.918 33.526 32.500 0.181 0.000 1.079 46 K HN 0.178 nan 8.250 nan 0.000 0.440 47 W N 1.750 123.071 121.300 0.036 0.000 2.190 47 W HA 0.216 4.875 4.660 -0.001 0.000 0.330 47 W C 0.717 177.233 176.519 -0.005 0.000 1.299 47 W CA -0.167 57.191 57.345 0.022 0.000 1.215 47 W CB 0.335 29.813 29.460 0.030 0.000 1.147 47 W HN 0.205 nan 8.180 nan 0.000 0.563 48 R N 1.641 122.235 120.500 0.157 0.000 2.343 48 R HA 0.488 4.828 4.340 -0.001 0.000 0.320 48 R C -1.269 175.020 176.300 -0.018 0.000 0.956 48 R CA -0.848 55.264 56.100 0.020 0.000 0.836 48 R CB 1.411 31.693 30.300 -0.030 0.000 1.151 48 R HN 0.204 nan 8.270 nan 0.000 0.450 49 V N 4.825 124.698 119.914 -0.069 0.000 2.318 49 V HA 0.232 4.351 4.120 -0.001 0.000 0.271 49 V C -0.162 175.764 176.094 -0.279 0.000 1.030 49 V CA -0.715 61.489 62.300 -0.159 0.000 0.844 49 V CB 1.387 33.121 31.823 -0.148 0.000 1.015 49 V HN 0.443 nan 8.190 nan 0.000 0.460 50 V N 5.793 125.543 119.914 -0.274 0.000 2.328 50 V HA 0.481 4.601 4.120 -0.001 0.000 0.278 50 V C -0.463 175.544 176.094 -0.144 0.000 1.021 50 V CA -0.417 61.754 62.300 -0.214 0.000 0.838 50 V CB 0.882 32.556 31.823 -0.250 0.000 0.999 50 V HN 0.624 nan 8.190 nan 0.000 0.447 51 F N 4.760 124.703 119.950 -0.011 0.000 2.404 51 F HA 0.627 5.153 4.527 -0.001 0.000 0.354 51 F C -0.004 175.852 175.800 0.093 0.000 1.122 51 F CA -0.501 57.605 58.000 0.177 0.000 1.080 51 F CB 0.964 40.104 39.000 0.233 0.000 1.131 51 F HN 0.302 nan 8.300 nan 0.000 0.471 52 F N 2.250 122.411 119.950 0.351 0.000 2.397 52 F HA 0.541 5.067 4.527 -0.001 0.000 0.331 52 F C -0.368 175.640 175.800 0.348 0.000 1.090 52 F CA -0.935 57.163 58.000 0.162 0.000 1.065 52 F CB 1.150 40.222 39.000 0.119 0.000 1.184 52 F HN 0.539 nan 8.300 nan 0.000 0.499 53 W N 2.478 123.979 121.300 0.335 0.000 3.031 53 W HA 0.635 5.294 4.660 -0.001 0.000 0.337 53 W C -2.808 173.835 176.519 0.206 0.000 1.187 53 W CA -2.179 55.317 57.345 0.252 0.000 1.166 53 W CB 0.146 29.738 29.460 0.220 0.000 1.437 53 W HN 0.109 nan 8.180 nan 0.000 0.551 54 P HA -0.075 nan 4.420 nan 0.000 0.212 54 P C -0.696 176.702 177.300 0.163 0.000 1.180 54 P CA 1.797 65.011 63.100 0.189 0.000 0.906 54 P CB 0.244 32.055 31.700 0.185 0.000 0.782 55 K N -0.445 120.132 120.400 0.294 0.000 2.513 55 K HA 0.270 4.589 4.320 -0.001 0.000 0.251 55 K C -1.083 175.588 176.600 0.119 0.000 0.939 55 K CA -0.839 55.557 56.287 0.181 0.000 0.793 55 K CB 1.640 34.197 32.500 0.095 0.000 1.241 55 K HN -0.173 nan 8.250 nan 0.000 0.431 56 D N 1.241 121.591 120.400 -0.084 0.000 2.443 56 D HA 0.014 4.654 4.640 -0.001 0.000 0.234 56 D C 0.302 175.898 176.300 -1.173 0.000 1.172 56 D CA 0.833 54.120 54.000 -1.188 0.000 0.878 56 D CB 0.004 40.102 40.800 -1.171 0.000 1.204 56 D HN 0.604 nan 8.370 nan 0.000 0.453 57 F N -2.286 116.591 119.950 -1.789 0.000 2.737 57 F HA -0.245 4.281 4.527 -0.001 0.000 0.288 57 F C 0.578 176.172 175.800 -0.343 0.000 0.708 57 F CA 0.219 57.696 58.000 -0.872 0.000 1.483 57 F CB -1.813 36.892 39.000 -0.492 0.000 1.745 57 F HN 0.186 nan 8.300 nan 0.000 0.354 58 T N 0.076 114.530 114.554 -0.167 0.000 2.885 58 T HA 0.485 4.835 4.350 -0.001 0.000 0.285 58 T C -0.654 174.128 174.700 0.137 0.000 1.019 58 T CA -0.525 61.600 62.100 0.042 0.000 1.010 58 T CB 1.212 70.102 68.868 0.036 0.000 1.022 58 T HN 0.110 nan 8.240 nan 0.000 0.466 59 F N 4.060 124.051 119.950 0.069 0.000 2.590 59 F HA 0.351 4.877 4.527 -0.001 0.000 0.389 59 F C -0.326 175.523 175.800 0.083 0.000 1.049 59 F CA 0.202 58.247 58.000 0.074 0.000 1.199 59 F CB 0.237 39.275 39.000 0.063 0.000 1.058 59 F HN 0.131 nan 8.300 nan 0.000 0.556 60 V N 6.986 126.515 119.914 -0.641 0.000 2.448 60 V HA 0.159 4.278 4.120 -0.001 0.000 0.295 60 V C -0.259 175.389 176.094 -0.743 0.000 1.025 60 V CA -1.203 60.823 62.300 -0.457 0.000 0.859 60 V CB 1.351 33.007 31.823 -0.279 0.000 0.988 60 V HN 0.904 nan 8.190 nan 0.000 0.431 61 C N 7.894 127.019 119.300 -0.292 0.000 2.638 61 C HA 0.155 4.615 4.460 -0.001 0.000 0.410 61 C C -0.419 174.499 174.990 -0.121 0.000 1.404 61 C CA -0.602 58.364 59.018 -0.087 0.000 1.651 61 C CB 0.444 28.267 27.740 0.140 0.000 2.495 61 C HN 0.783 nan 8.230 nan 0.000 0.606 62 P HA -0.076 nan 4.420 nan 0.000 0.220 62 P C 1.343 178.611 177.300 -0.054 0.000 1.144 62 P CA 1.522 64.579 63.100 -0.071 0.000 0.800 62 P CB 0.088 31.783 31.700 -0.008 0.000 0.772 63 T N -1.362 113.175 114.554 -0.028 0.000 3.035 63 T HA -0.057 4.292 4.350 -0.001 0.000 0.259 63 T C 1.671 176.335 174.700 -0.060 0.000 1.078 63 T CA 0.626 62.707 62.100 -0.031 0.000 1.132 63 T CB -0.269 68.594 68.868 -0.008 0.000 0.900 63 T HN 0.329 nan 8.240 nan 0.000 0.480 64 E N 1.134 121.292 120.200 -0.070 0.000 2.051 64 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 64 E C 1.891 178.420 176.600 -0.117 0.000 0.991 64 E CA 1.081 57.402 56.400 -0.132 0.000 0.799 64 E CB -0.094 29.554 29.700 -0.086 0.000 0.748 64 E HN 0.237 nan 8.360 nan 0.000 0.449 65 I N 1.829 122.384 120.570 -0.026 0.000 2.099 65 I HA -0.242 3.928 4.170 -0.001 0.000 0.239 65 I C 2.718 178.843 176.117 0.013 0.000 1.066 65 I CA 1.539 62.856 61.300 0.029 0.000 1.324 65 I CB -1.819 36.109 38.000 -0.119 0.000 1.037 65 I HN 0.241 nan 8.210 nan 0.000 0.401 66 A N 0.783 123.577 122.820 -0.043 0.000 1.978 66 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 66 A C 2.552 180.123 177.584 -0.022 0.000 1.170 66 A CA 2.116 54.131 52.037 -0.037 0.000 0.636 66 A CB -0.755 18.218 19.000 -0.045 0.000 0.810 66 A HN 0.465 nan 8.150 nan 0.000 0.448 67 A N -0.810 121.972 122.820 -0.062 0.000 1.858 67 A HA 0.006 4.325 4.320 -0.001 0.000 0.216 67 A C 1.614 179.166 177.584 -0.053 0.000 1.190 67 A CA 1.318 53.300 52.037 -0.091 0.000 0.617 67 A CB -0.845 18.045 19.000 -0.183 0.000 0.827 67 A HN 0.453 nan 8.150 nan 0.000 0.443 68 F N 0.909 120.846 119.950 -0.021 0.000 2.608 68 F HA -0.065 4.462 4.527 -0.001 0.000 0.293 68 F C 1.645 177.471 175.800 0.043 0.000 1.163 68 F CA 1.185 59.186 58.000 0.003 0.000 1.488 68 F CB -0.173 38.817 39.000 -0.016 0.000 1.116 68 F HN 0.165 nan 8.300 nan 0.000 0.613 69 S N -2.480 113.322 115.700 0.170 0.000 2.546 69 S HA 0.118 4.587 4.470 -0.001 0.000 0.282 69 S C 1.936 176.579 174.600 0.072 0.000 1.074 69 S CA 0.250 58.510 58.200 0.101 0.000 1.254 69 S CB 0.147 63.358 63.200 0.018 0.000 1.103 69 S HN 0.255 nan 8.310 nan 0.000 0.589 70 K N 1.486 121.921 120.400 0.058 0.000 2.305 70 K HA 0.392 4.712 4.320 -0.001 0.000 0.199 70 K C 1.595 178.245 176.600 0.082 0.000 1.047 70 K CA 0.732 57.046 56.287 0.045 0.000 0.976 70 K CB -0.770 31.739 32.500 0.015 0.000 0.765 70 K HN 0.397 nan 8.250 nan 0.000 0.474 71 L N -0.248 121.059 121.223 0.139 0.000 2.408 71 L HA 0.094 4.434 4.340 -0.001 0.000 0.215 71 L C 2.380 179.482 176.870 0.387 0.000 1.081 71 L CA 0.596 55.575 54.840 0.232 0.000 0.840 71 L CB -0.052 42.181 42.059 0.291 0.000 1.002 71 L HN 0.429 nan 8.230 nan 0.000 0.468 72 N N 0.952 119.852 118.700 0.333 0.000 2.184 72 N HA -0.268 4.471 4.740 -0.001 0.000 0.190 72 N C 1.335 177.013 175.510 0.280 0.000 1.011 72 N CA 1.743 54.988 53.050 0.324 0.000 0.867 72 N CB 0.072 38.704 38.487 0.242 0.000 0.993 72 N HN 0.171 nan 8.380 nan 0.000 0.433 73 D N -0.057 120.457 120.400 0.189 0.000 2.144 73 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 73 D C 1.714 178.083 176.300 0.115 0.000 0.984 73 D CA 0.819 54.896 54.000 0.129 0.000 0.834 73 D CB -0.129 40.718 40.800 0.078 0.000 0.955 73 D HN 0.379 nan 8.370 nan 0.000 0.465 74 E N -0.466 119.800 120.200 0.109 0.000 2.106 74 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 74 E C 2.112 178.685 176.600 -0.045 0.000 0.984 74 E CA 0.441 56.842 56.400 0.002 0.000 0.806 74 E CB -0.286 29.380 29.700 -0.056 0.000 0.750 74 E HN 0.391 nan 8.360 nan 0.000 0.458 75 F N 1.945 121.917 119.950 0.037 0.000 2.102 75 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 75 F C 2.458 178.266 175.800 0.013 0.000 1.105 75 F CA 1.226 59.236 58.000 0.017 0.000 1.239 75 F CB -0.176 38.850 39.000 0.043 0.000 0.991 75 F HN 0.003 nan 8.300 nan 0.000 0.474 76 E N 0.099 120.432 120.200 0.222 0.000 2.051 76 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 76 E C 1.710 178.363 176.600 0.088 0.000 0.991 76 E CA 1.482 57.966 56.400 0.139 0.000 0.799 76 E CB -0.386 29.388 29.700 0.123 0.000 0.748 76 E HN 0.331 nan 8.360 nan 0.000 0.449 77 D N 0.305 120.742 120.400 0.062 0.000 2.239 77 D HA -0.161 4.478 4.640 -0.001 0.000 0.202 77 D C 1.171 177.474 176.300 0.005 0.000 0.993 77 D CA 1.119 55.135 54.000 0.027 0.000 0.874 77 D CB -0.097 40.708 40.800 0.007 0.000 0.922 77 D HN 0.050 nan 8.370 nan 0.000 0.464 78 R N 0.237 120.730 120.500 -0.011 0.000 2.507 78 R HA 0.067 4.406 4.340 -0.001 0.000 0.298 78 R C -0.430 175.851 176.300 -0.031 0.000 0.999 78 R CA -0.129 55.926 56.100 -0.075 0.000 1.082 78 R CB 0.533 30.722 30.300 -0.185 0.000 1.246 78 R HN -0.077 nan 8.270 nan 0.000 0.553 79 D N 0.233 120.672 120.400 0.066 0.000 2.772 79 D HA -0.177 4.462 4.640 -0.001 0.000 0.233 79 D C -0.751 175.673 176.300 0.207 0.000 1.143 79 D CA 1.371 55.458 54.000 0.146 0.000 0.700 79 D CB -0.990 39.929 40.800 0.199 0.000 1.076 79 D HN 0.415 nan 8.370 nan 0.000 0.430 80 A N 0.454 123.375 122.820 0.168 0.000 2.330 80 A HA 0.603 4.922 4.320 -0.001 0.000 0.327 80 A C 0.003 177.670 177.584 0.138 0.000 1.155 80 A CA -0.608 51.556 52.037 0.212 0.000 0.803 80 A CB 1.822 20.978 19.000 0.259 0.000 1.208 80 A HN 0.015 nan 8.150 nan 0.000 0.477 81 Q N 2.202 122.028 119.800 0.044 0.000 2.325 81 Q HA 0.588 4.927 4.340 -0.001 0.000 0.262 81 Q C -1.251 174.648 176.000 -0.168 0.000 0.968 81 Q CA -0.077 55.659 55.803 -0.112 0.000 0.877 81 Q CB 0.586 29.106 28.738 -0.363 0.000 1.253 81 Q HN 0.628 nan 8.270 nan 0.000 0.448 82 I N 5.098 125.523 120.570 -0.242 0.000 2.441 82 I HA 0.252 4.421 4.170 -0.001 0.000 0.287 82 I C -0.415 175.460 176.117 -0.404 0.000 1.049 82 I CA -0.336 60.703 61.300 -0.436 0.000 1.381 82 I CB 0.528 38.028 38.000 -0.833 0.000 1.409 82 I HN 0.508 nan 8.210 nan 0.000 0.523 83 L N 5.819 126.857 121.223 -0.308 0.000 2.409 83 L HA 0.563 4.903 4.340 -0.001 0.000 0.272 83 L C 0.229 177.050 176.870 -0.081 0.000 0.980 83 L CA -0.579 54.183 54.840 -0.130 0.000 0.826 83 L CB 1.918 43.918 42.059 -0.099 0.000 1.268 83 L HN 0.651 nan 8.230 nan 0.000 0.407 84 G N 2.216 111.089 108.800 0.122 0.000 2.377 84 G HA2 0.633 4.592 3.960 -0.001 0.000 0.299 84 G HA3 0.633 4.592 3.960 -0.001 0.000 0.299 84 G C -0.889 173.922 174.900 -0.148 0.000 1.150 84 G CA -0.337 44.914 45.100 0.252 0.000 0.847 84 G HN 0.290 nan 8.290 nan 0.000 0.501 85 V N 0.994 120.563 119.914 -0.576 0.000 2.623 85 V HA 0.731 4.851 4.120 -0.001 0.000 0.304 85 V C 0.011 175.461 176.094 -1.073 0.000 1.054 85 V CA -0.630 61.227 62.300 -0.738 0.000 0.882 85 V CB 1.240 32.498 31.823 -0.942 0.000 1.002 85 V HN 1.170 nan 8.190 nan 0.000 0.424 86 S N 3.498 118.741 115.700 -0.762 0.000 2.732 86 S HA 0.668 5.138 4.470 -0.001 0.000 0.293 86 S C 0.137 174.630 174.600 -0.179 0.000 1.159 86 S CA -0.587 57.263 58.200 -0.584 0.000 0.847 86 S CB 1.901 64.575 63.200 -0.876 0.000 1.169 86 S HN 0.386 nan 8.310 nan 0.000 0.501 87 I N 1.578 122.077 120.570 -0.118 0.000 3.251 87 I HA 0.098 4.267 4.170 -0.001 0.000 0.277 87 I C 0.407 176.472 176.117 -0.088 0.000 1.268 87 I CA 0.322 61.582 61.300 -0.068 0.000 1.449 87 I CB -0.251 37.729 38.000 -0.034 0.000 1.083 87 I HN 0.598 nan 8.210 nan 0.000 0.464 88 D N 0.706 121.043 120.400 -0.105 0.000 2.390 88 D HA 0.008 4.648 4.640 -0.001 0.000 0.236 88 D C 0.705 176.821 176.300 -0.306 0.000 1.189 88 D CA 0.348 54.255 54.000 -0.155 0.000 0.887 88 D CB 0.659 41.378 40.800 -0.134 0.000 1.198 88 D HN 0.178 nan 8.370 nan 0.000 0.444 89 S N 0.275 115.833 115.700 -0.237 0.000 2.614 89 S HA -0.022 4.447 4.470 -0.001 0.000 0.265 89 S C 1.313 175.667 174.600 -0.409 0.000 1.303 89 S CA -0.569 57.456 58.200 -0.292 0.000 1.000 89 S CB 1.385 64.464 63.200 -0.201 0.000 0.935 89 S HN 0.546 nan 8.310 nan 0.000 0.551 90 E N 0.951 120.890 120.200 -0.435 0.000 2.204 90 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 90 E C 1.206 177.832 176.600 0.042 0.000 0.990 90 E CA 1.217 57.464 56.400 -0.255 0.000 0.821 90 E CB -0.558 28.789 29.700 -0.588 0.000 0.750 90 E HN 0.705 nan 8.360 nan 0.000 0.477 91 F N 1.754 121.704 119.950 -0.001 0.000 2.259 91 F HA 0.195 4.721 4.527 -0.001 0.000 0.298 91 F C 2.708 178.690 175.800 0.304 0.000 1.088 91 F CA 0.490 58.588 58.000 0.164 0.000 1.358 91 F CB -1.000 38.023 39.000 0.037 0.000 1.040 91 F HN 0.135 nan 8.300 nan 0.000 0.505 92 A N -0.535 122.506 122.820 0.368 0.000 1.929 92 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 92 A C 2.039 179.876 177.584 0.423 0.000 1.176 92 A CA 1.371 53.672 52.037 0.441 0.000 0.628 92 A CB -0.871 18.330 19.000 0.336 0.000 0.816 92 A HN 0.317 nan 8.150 nan 0.000 0.444 93 H N -1.214 118.057 119.070 0.335 0.000 2.290 93 H HA -0.143 4.412 4.556 -0.001 0.000 0.298 93 H C 1.863 177.403 175.328 0.354 0.000 1.087 93 H CA 1.508 57.761 56.048 0.340 0.000 1.291 93 H CB -0.998 28.962 29.762 0.329 0.000 1.369 93 H HN 0.586 nan 8.280 nan 0.000 0.492 94 F N 1.832 122.052 119.950 0.451 0.000 2.043 94 F HA -0.316 4.210 4.527 -0.001 0.000 0.297 94 F C 2.755 178.694 175.800 0.231 0.000 1.121 94 F CA 2.209 60.383 58.000 0.289 0.000 1.199 94 F CB -0.276 38.952 39.000 0.378 0.000 0.968 94 F HN 0.074 nan 8.300 nan 0.000 0.478 95 Q N -0.159 119.970 119.800 0.549 0.000 2.135 95 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 95 Q C 1.934 178.191 176.000 0.429 0.000 0.981 95 Q CA 2.310 58.385 55.803 0.454 0.000 0.856 95 Q CB -0.929 28.156 28.738 0.578 0.000 0.902 95 Q HN 0.655 nan 8.270 nan 0.000 0.425 96 W N 0.892 122.292 121.300 0.167 0.000 2.379 96 W HA -0.062 4.598 4.660 -0.001 0.000 0.307 96 W C 1.789 178.264 176.519 -0.073 0.000 1.200 96 W CA 1.453 58.777 57.345 -0.035 0.000 1.297 96 W CB -0.343 28.863 29.460 -0.423 0.000 1.140 96 W HN 0.131 nan 8.180 nan 0.000 0.507 97 R N -0.320 120.149 120.500 -0.052 0.000 2.235 97 R HA -0.009 4.331 4.340 -0.001 0.000 0.213 97 R C 2.075 178.195 176.300 -0.301 0.000 1.059 97 R CA 1.083 57.026 56.100 -0.261 0.000 0.997 97 R CB -0.572 29.561 30.300 -0.278 0.000 0.884 97 R HN 0.145 nan 8.270 nan 0.000 0.462 98 A N 0.487 123.092 122.820 -0.358 0.000 2.021 98 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 98 A C 2.040 179.535 177.584 -0.149 0.000 1.163 98 A CA 1.434 53.240 52.037 -0.385 0.000 0.676 98 A CB -0.061 18.541 19.000 -0.663 0.000 0.818 98 A HN 0.390 nan 8.150 nan 0.000 0.453 99 Q N -1.497 118.293 119.800 -0.016 0.000 2.185 99 Q HA 0.216 4.556 4.340 -0.001 0.000 0.234 99 Q C 0.376 176.454 176.000 0.130 0.000 0.819 99 Q CA 0.347 56.188 55.803 0.064 0.000 0.961 99 Q CB -0.383 28.427 28.738 0.121 0.000 1.140 99 Q HN 0.763 nan 8.270 nan 0.000 0.492 100 H N 1.245 120.316 119.070 0.002 0.000 2.705 100 H HA 0.379 4.934 4.556 -0.001 0.000 0.291 100 H C 0.659 175.897 175.328 -0.150 0.000 1.085 100 H CA -0.589 55.425 56.048 -0.056 0.000 1.357 100 H CB 0.886 30.567 29.762 -0.136 0.000 1.419 100 H HN 0.285 nan 8.280 nan 0.000 0.462 101 N N 3.372 121.841 118.700 -0.386 0.000 2.104 101 N HA -0.171 4.569 4.740 -0.001 0.000 0.190 101 N C 0.873 176.157 175.510 -0.377 0.000 1.024 101 N CA 1.534 54.391 53.050 -0.321 0.000 0.853 101 N CB -0.011 38.331 38.487 -0.243 0.000 1.008 101 N HN 0.736 nan 8.380 nan 0.000 0.424 102 D N -0.235 119.822 120.400 -0.573 0.000 2.263 102 D HA -0.046 4.593 4.640 -0.001 0.000 0.208 102 D C 1.355 177.449 176.300 -0.343 0.000 0.971 102 D CA 0.580 54.335 54.000 -0.410 0.000 0.867 102 D CB 0.058 40.617 40.800 -0.402 0.000 0.929 102 D HN 0.244 nan 8.370 nan 0.000 0.492 103 L N -0.797 120.196 121.223 -0.384 0.000 2.607 103 L HA 0.144 4.483 4.340 -0.001 0.000 0.228 103 L C 2.500 179.160 176.870 -0.350 0.000 1.123 103 L CA 0.124 54.712 54.840 -0.420 0.000 0.890 103 L CB -0.068 41.636 42.059 -0.592 0.000 1.103 103 L HN -0.048 nan 8.230 nan 0.000 0.468 104 K N 0.456 120.688 120.400 -0.280 0.000 2.218 104 K HA -0.186 4.134 4.320 -0.001 0.000 0.205 104 K C 1.809 178.287 176.600 -0.204 0.000 1.046 104 K CA 2.119 58.270 56.287 -0.227 0.000 0.933 104 K CB -1.291 31.101 32.500 -0.181 0.000 0.728 104 K HN 0.550 nan 8.250 nan 0.000 0.454 105 T N -3.117 111.311 114.554 -0.210 0.000 3.043 105 T HA 0.311 4.660 4.350 -0.001 0.000 0.272 105 T C 0.516 175.091 174.700 -0.210 0.000 0.990 105 T CA -0.501 61.495 62.100 -0.173 0.000 0.897 105 T CB -0.163 68.628 68.868 -0.128 0.000 1.111 105 T HN 0.222 nan 8.240 nan 0.000 0.529 106 L N 4.065 125.101 121.223 -0.311 0.000 2.776 106 L HA 0.057 4.396 4.340 -0.001 0.000 0.283 106 L C -1.437 175.177 176.870 -0.427 0.000 1.194 106 L CA 0.082 54.644 54.840 -0.464 0.000 0.947 106 L CB 0.914 42.559 42.059 -0.691 0.000 1.255 106 L HN 0.149 nan 8.230 nan 0.000 0.481 107 P HA 0.073 nan 4.420 nan 0.000 0.262 107 P C -0.607 176.672 177.300 -0.035 0.000 1.304 107 P CA 0.228 63.257 63.100 -0.119 0.000 0.859 107 P CB -0.003 31.706 31.700 0.015 0.000 1.310 108 F N -1.764 118.126 119.950 -0.099 0.000 2.631 108 F HA 0.895 5.421 4.527 -0.001 0.000 0.328 108 F C -2.943 172.815 175.800 -0.070 0.000 1.067 108 F CA -3.493 54.459 58.000 -0.079 0.000 0.969 108 F CB -0.376 38.557 39.000 -0.111 0.000 1.332 108 F HN -0.403 nan 8.300 nan 0.000 0.490 112 S N 0.817 116.607 115.700 0.150 0.000 2.404 112 S HA 0.326 4.795 4.470 -0.001 0.000 0.309 112 S C -0.214 174.366 174.600 -0.034 0.000 1.076 112 S CA -0.336 57.877 58.200 0.022 0.000 1.095 112 S CB 0.067 63.200 63.200 -0.113 0.000 0.972 112 S HN 0.588 nan 8.310 nan 0.000 0.484 113 D N 4.883 125.256 120.400 -0.044 0.000 3.057 113 D HA 0.155 4.794 4.640 -0.001 0.000 0.246 113 D C 1.008 177.283 176.300 -0.040 0.000 1.238 113 D CA -0.118 53.862 54.000 -0.034 0.000 0.949 113 D CB -0.414 40.379 40.800 -0.011 0.000 1.086 113 D HN 0.654 nan 8.370 nan 0.000 0.487 114 I N 0.467 121.001 120.570 -0.059 0.000 2.676 114 I HA -0.113 4.057 4.170 -0.001 0.000 0.259 114 I C 1.641 177.731 176.117 -0.045 0.000 1.194 114 I CA 0.912 62.171 61.300 -0.068 0.000 1.473 114 I CB 0.264 38.204 38.000 -0.100 0.000 1.096 114 I HN 0.032 nan 8.210 nan 0.000 0.443 115 K N 0.363 120.743 120.400 -0.034 0.000 2.444 115 K HA 0.119 4.439 4.320 -0.001 0.000 0.193 115 K C 0.518 177.107 176.600 -0.019 0.000 1.024 115 K CA 0.008 56.281 56.287 -0.024 0.000 1.077 115 K CB 0.284 32.772 32.500 -0.020 0.000 0.833 115 K HN 0.122 nan 8.250 nan 0.000 0.517 116 R N -0.407 120.084 120.500 -0.016 0.000 3.989 116 R HA -0.215 4.124 4.340 -0.001 0.000 0.377 116 R C 0.526 176.820 176.300 -0.009 0.000 1.158 116 R CA 1.211 57.305 56.100 -0.010 0.000 1.035 116 R CB -1.929 28.362 30.300 -0.015 0.000 1.557 116 R HN 0.348 nan 8.270 nan 0.000 0.551 117 E N 0.022 120.218 120.200 -0.007 0.000 2.107 117 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 117 E C 1.738 178.329 176.600 -0.016 0.000 0.982 117 E CA 1.360 57.753 56.400 -0.012 0.000 0.809 117 E CB -0.030 29.667 29.700 -0.005 0.000 0.756 117 E HN 0.252 nan 8.360 nan 0.000 0.459 118 L N 0.706 121.935 121.223 0.009 0.000 2.068 118 L HA -0.066 4.274 4.340 -0.001 0.000 0.204 118 L C 2.103 178.975 176.870 0.004 0.000 1.076 118 L CA 1.651 56.496 54.840 0.009 0.000 0.753 118 L CB -0.483 41.600 42.059 0.040 0.000 0.910 118 L HN -0.097 nan 8.230 nan 0.000 0.439 119 S N -0.423 115.320 115.700 0.073 0.000 2.374 119 S HA -0.310 4.159 4.470 -0.001 0.000 0.227 119 S C 1.871 176.391 174.600 -0.133 0.000 1.037 119 S CA 1.666 59.830 58.200 -0.060 0.000 1.024 119 S CB -0.465 62.738 63.200 0.006 0.000 0.861 119 S HN 0.577 nan 8.310 nan 0.000 0.456 120 Q N 1.592 121.344 119.800 -0.080 0.000 2.046 120 Q HA 0.061 4.400 4.340 -0.001 0.000 0.200 120 Q C 2.093 178.030 176.000 -0.104 0.000 0.975 120 Q CA 1.795 57.550 55.803 -0.081 0.000 0.836 120 Q CB -0.709 27.997 28.738 -0.054 0.000 0.896 120 Q HN 0.487 nan 8.270 nan 0.000 0.428 121 A N -0.120 122.628 122.820 -0.121 0.000 1.969 121 A HA 0.107 4.426 4.320 -0.001 0.000 0.218 121 A C 2.122 179.574 177.584 -0.219 0.000 1.169 121 A CA 1.456 53.403 52.037 -0.150 0.000 0.635 121 A CB -0.774 18.136 19.000 -0.150 0.000 0.810 121 A HN 0.474 nan 8.150 nan 0.000 0.445 122 A N -1.771 120.878 122.820 -0.285 0.000 2.169 122 A HA 0.403 4.723 4.320 -0.001 0.000 0.212 122 A C 1.765 179.261 177.584 -0.146 0.000 1.153 122 A CA 1.219 53.048 52.037 -0.347 0.000 0.756 122 A CB -0.801 17.883 19.000 -0.526 0.000 0.813 122 A HN 1.846 nan 8.150 nan 0.000 0.471 123 G N -2.121 106.600 108.800 -0.131 0.000 2.137 123 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.237 123 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.237 123 G C 0.635 175.481 174.900 -0.090 0.000 1.002 123 G CA 0.391 45.445 45.100 -0.076 0.000 0.702 123 G HN 0.699 nan 8.290 nan 0.000 0.515 124 V N -0.502 119.311 119.914 -0.169 0.000 3.523 124 V HA 0.372 4.491 4.120 -0.001 0.000 0.255 124 V C 1.369 177.372 176.094 -0.152 0.000 1.226 124 V CA 0.691 62.856 62.300 -0.225 0.000 1.092 124 V CB 0.332 31.805 31.823 -0.584 0.000 0.817 124 V HN 0.415 nan 8.190 nan 0.000 0.458 125 L N 2.747 123.899 121.223 -0.118 0.000 2.410 125 L HA 0.273 4.612 4.340 -0.001 0.000 0.273 125 L C 0.341 177.185 176.870 -0.043 0.000 1.152 125 L CA 0.359 55.160 54.840 -0.065 0.000 0.855 125 L CB 0.419 42.447 42.059 -0.052 0.000 1.129 125 L HN 0.547 nan 8.230 nan 0.000 0.463 126 N N 3.496 122.182 118.700 -0.022 0.000 2.563 126 N HA 0.471 5.211 4.740 -0.001 0.000 0.288 126 N C 0.400 175.906 175.510 -0.007 0.000 1.246 126 N CA -0.213 52.829 53.050 -0.013 0.000 0.946 126 N CB 0.596 39.083 38.487 0.000 0.000 1.213 126 N HN 0.502 nan 8.380 nan 0.000 0.578 127 A N -1.000 121.818 122.820 -0.003 0.000 2.125 127 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 127 A C 0.769 178.355 177.584 0.003 0.000 1.156 127 A CA 1.164 53.200 52.037 -0.001 0.000 0.671 127 A CB -0.636 18.364 19.000 0.000 0.000 0.794 127 A HN 0.690 nan 8.150 nan 0.000 0.459 128 D N -1.160 119.245 120.400 0.009 0.000 2.340 128 D HA 0.222 4.862 4.640 -0.001 0.000 0.220 128 D C 1.317 177.624 176.300 0.011 0.000 1.039 128 D CA 1.044 55.052 54.000 0.013 0.000 0.866 128 D CB 0.156 40.969 40.800 0.021 0.000 0.913 128 D HN 0.580 nan 8.370 nan 0.000 0.523 129 G N 0.808 109.611 108.800 0.005 0.000 2.132 129 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.234 129 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.234 129 G C 0.378 175.280 174.900 0.004 0.000 0.989 129 G CA 0.476 45.577 45.100 0.001 0.000 0.676 129 G HN 0.418 nan 8.290 nan 0.000 0.522 130 V N -3.334 116.587 119.914 0.011 0.000 3.141 130 V HA 0.979 5.099 4.120 -0.001 0.000 0.312 130 V C 0.533 176.639 176.094 0.020 0.000 1.157 130 V CA -0.762 61.549 62.300 0.018 0.000 1.041 130 V CB 1.529 33.374 31.823 0.037 0.000 1.071 130 V HN 1.809 nan 8.190 nan 0.000 0.441 131 A N 1.119 123.960 122.820 0.035 0.000 2.450 131 A HA 0.407 4.726 4.320 -0.001 0.000 0.255 131 A C 0.166 177.795 177.584 0.073 0.000 1.096 131 A CA -0.121 51.943 52.037 0.045 0.000 0.778 131 A CB -0.531 18.563 19.000 0.157 0.000 1.031 131 A HN 0.922 nan 8.150 nan 0.000 0.494 132 D N 0.972 121.389 120.400 0.029 0.000 2.378 132 D HA 0.028 4.668 4.640 -0.001 0.000 0.238 132 D C 0.380 176.763 176.300 0.137 0.000 1.180 132 D CA 0.502 54.536 54.000 0.058 0.000 0.895 132 D CB 0.436 41.236 40.800 0.001 0.000 1.192 132 D HN 0.459 nan 8.370 nan 0.000 0.438 133 R N 0.722 121.323 120.500 0.168 0.000 2.488 133 R HA 0.167 4.506 4.340 -0.001 0.000 0.306 133 R C -0.216 176.194 176.300 0.184 0.000 1.271 133 R CA -0.091 56.154 56.100 0.242 0.000 1.022 133 R CB -0.028 30.408 30.300 0.227 0.000 1.054 133 R HN 0.131 nan 8.270 nan 0.000 0.500 134 V N 1.362 121.413 119.914 0.227 0.000 2.735 134 V HA 0.548 4.667 4.120 -0.001 0.000 0.310 134 V C -0.578 175.609 176.094 0.155 0.000 1.061 134 V CA -0.353 61.989 62.300 0.071 0.000 0.913 134 V CB 2.604 34.323 31.823 -0.174 0.000 1.005 134 V HN 0.503 nan 8.190 nan 0.000 0.428 135 T N 6.744 121.226 114.554 -0.120 0.000 2.807 135 T HA 0.711 5.060 4.350 -0.001 0.000 0.279 135 T C -1.008 173.443 174.700 -0.415 0.000 0.993 135 T CA 0.078 62.080 62.100 -0.164 0.000 0.970 135 T CB 1.038 69.852 68.868 -0.089 0.000 0.950 135 T HN 0.525 nan 8.240 nan 0.000 0.441 136 F N 1.702 121.624 119.950 -0.047 0.000 2.508 136 F HA 0.620 5.146 4.527 -0.001 0.000 0.325 136 F C 0.112 175.902 175.800 -0.017 0.000 1.090 136 F CA -1.191 56.789 58.000 -0.033 0.000 0.945 136 F CB 1.344 40.293 39.000 -0.085 0.000 1.156 136 F HN 0.327 nan 8.300 nan 0.000 0.463 137 I N 3.725 124.496 120.570 0.335 0.000 2.362 137 I HA 0.450 4.619 4.170 -0.001 0.000 0.289 137 I C -0.965 175.295 176.117 0.238 0.000 0.994 137 I CA -0.975 60.490 61.300 0.274 0.000 1.158 137 I CB 1.728 39.918 38.000 0.317 0.000 1.315 137 I HN 0.334 nan 8.210 nan 0.000 0.451 138 V N 6.146 126.133 119.914 0.122 0.000 2.540 138 V HA 0.475 4.594 4.120 -0.001 0.000 0.302 138 V C -0.621 175.436 176.094 -0.062 0.000 1.035 138 V CA -0.486 61.826 62.300 0.019 0.000 0.873 138 V CB 1.852 33.600 31.823 -0.124 0.000 0.992 138 V HN 0.802 nan 8.190 nan 0.000 0.428 139 D N 6.229 126.454 120.400 -0.292 0.000 2.398 139 D HA 0.400 5.039 4.640 -0.001 0.000 0.247 139 D C -2.086 173.835 176.300 -0.631 0.000 1.227 139 D CA -2.096 51.349 54.000 -0.925 0.000 0.980 139 D CB 0.370 40.495 40.800 -1.125 0.000 1.106 139 D HN 0.343 nan 8.370 nan 0.000 0.493 140 P HA -0.054 nan 4.420 nan 0.000 0.226 140 P C 0.132 177.305 177.300 -0.211 0.000 1.146 140 P CA 0.819 63.706 63.100 -0.354 0.000 0.773 140 P CB 0.044 31.561 31.700 -0.305 0.000 0.772 141 N N -1.032 117.534 118.700 -0.224 0.000 2.235 141 N HA 0.042 4.781 4.740 -0.001 0.000 0.209 141 N C 0.211 175.668 175.510 -0.089 0.000 1.122 141 N CA 0.059 53.032 53.050 -0.127 0.000 0.845 141 N CB -0.470 37.949 38.487 -0.113 0.000 1.004 141 N HN 0.006 nan 8.380 nan 0.000 0.499 142 N N 1.109 119.752 118.700 -0.094 0.000 2.882 142 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 142 N C -0.630 174.890 175.510 0.017 0.000 1.079 142 N CA 0.601 53.641 53.050 -0.017 0.000 0.800 142 N CB -1.100 37.392 38.487 0.010 0.000 1.124 142 N HN 0.519 nan 8.380 nan 0.000 0.557 143 E N 0.372 120.553 120.200 -0.032 0.000 2.191 143 E HA 0.428 4.777 4.350 -0.001 0.000 0.278 143 E C -0.107 176.521 176.600 0.046 0.000 0.972 143 E CA -0.739 55.666 56.400 0.009 0.000 0.804 143 E CB 0.724 30.411 29.700 -0.021 0.000 1.110 143 E HN 0.307 nan 8.360 nan 0.000 0.394 144 I N 4.328 124.967 120.570 0.116 0.000 2.471 144 I HA -0.013 4.156 4.170 -0.001 0.000 0.286 144 I C 0.898 177.116 176.117 0.168 0.000 1.079 144 I CA 0.007 61.419 61.300 0.187 0.000 1.398 144 I CB 1.025 39.195 38.000 0.284 0.000 1.403 144 I HN 0.529 nan 8.210 nan 0.000 0.530 145 Q N 5.938 125.866 119.800 0.212 0.000 2.246 145 Q HA 0.295 4.634 4.340 -0.001 0.000 0.222 145 Q C -0.637 175.548 176.000 0.308 0.000 0.851 145 Q CA 0.156 56.100 55.803 0.234 0.000 0.945 145 Q CB 1.367 30.278 28.738 0.289 0.000 1.122 145 Q HN 0.605 nan 8.270 nan 0.000 0.508 146 F N 0.149 120.167 119.950 0.113 0.000 2.654 146 F HA 0.507 5.034 4.527 -0.001 0.000 0.314 146 F C -2.020 173.785 175.800 0.008 0.000 1.116 146 F CA -1.155 56.871 58.000 0.043 0.000 1.017 146 F CB 1.356 40.364 39.000 0.013 0.000 1.285 146 F HN -0.299 nan 8.300 nan 0.000 0.448 147 V N 4.899 124.329 119.914 -0.808 0.000 2.733 147 V HA 0.835 4.954 4.120 -0.001 0.000 0.306 147 V C -1.673 173.745 176.094 -1.127 0.000 1.084 147 V CA -0.068 61.656 62.300 -0.960 0.000 0.905 147 V CB 2.040 33.507 31.823 -0.592 0.000 1.010 147 V HN 0.948 nan 8.190 nan 0.000 0.424 148 S N 4.563 119.674 115.700 -0.982 0.000 2.571 148 S HA 0.929 5.399 4.470 -0.001 0.000 0.284 148 S C -0.699 173.708 174.600 -0.320 0.000 1.128 148 S CA 0.208 58.065 58.200 -0.572 0.000 0.970 148 S CB 1.550 64.510 63.200 -0.401 0.000 1.039 148 S HN 1.710 nan 8.310 nan 0.000 0.485 149 A N 3.121 125.825 122.820 -0.193 0.000 2.414 149 A HA 0.867 5.187 4.320 -0.001 0.000 0.306 149 A C -0.676 176.887 177.584 -0.034 0.000 1.054 149 A CA -0.626 51.347 52.037 -0.106 0.000 0.724 149 A CB 1.838 20.764 19.000 -0.124 0.000 1.267 149 A HN 0.658 nan 8.150 nan 0.000 0.418 150 T N 1.199 115.763 114.554 0.016 0.000 2.912 150 T HA 0.669 5.018 4.350 -0.001 0.000 0.299 150 T C 0.196 174.926 174.700 0.050 0.000 1.052 150 T CA 0.141 62.264 62.100 0.039 0.000 0.996 150 T CB 1.671 70.580 68.868 0.067 0.000 1.070 150 T HN 1.394 nan 8.240 nan 0.000 0.465 151 A N 1.745 124.590 122.820 0.042 0.000 2.406 151 A HA 0.731 5.050 4.320 -0.001 0.000 0.243 151 A C 1.338 178.961 177.584 0.065 0.000 1.082 151 A CA 0.683 52.748 52.037 0.046 0.000 0.786 151 A CB -0.831 18.190 19.000 0.035 0.000 1.029 151 A HN 1.803 nan 8.150 nan 0.000 0.495 152 G N 0.171 109.013 108.800 0.070 0.000 2.536 152 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.280 152 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.280 152 G C 0.527 175.486 174.900 0.099 0.000 1.152 152 G CA 0.462 45.607 45.100 0.075 0.000 0.970 152 G HN 1.715 nan 8.290 nan 0.000 0.549 153 S N -0.086 115.673 115.700 0.098 0.000 2.740 153 S HA 0.499 4.968 4.470 -0.001 0.000 0.244 153 S C 0.054 174.725 174.600 0.118 0.000 1.101 153 S CA 0.130 58.403 58.200 0.122 0.000 1.123 153 S CB 0.737 64.011 63.200 0.124 0.000 1.012 153 S HN 0.863 nan 8.310 nan 0.000 0.491 154 V N 2.338 122.316 119.914 0.107 0.000 2.455 154 V HA 0.443 4.562 4.120 -0.001 0.000 0.273 154 V C 1.193 177.359 176.094 0.121 0.000 1.045 154 V CA -0.379 61.982 62.300 0.101 0.000 0.976 154 V CB 0.816 32.689 31.823 0.084 0.000 0.993 154 V HN 0.517 nan 8.190 nan 0.000 0.475 155 G N 4.472 113.344 108.800 0.120 0.000 2.503 155 G HA2 0.378 4.337 3.960 -0.001 0.000 0.257 155 G HA3 0.378 4.337 3.960 -0.001 0.000 0.257 155 G C -0.076 174.893 174.900 0.114 0.000 1.214 155 G CA -0.577 44.595 45.100 0.121 0.000 0.839 155 G HN 0.670 nan 8.290 nan 0.000 0.559 156 R N 0.289 120.865 120.500 0.125 0.000 2.490 156 R HA 0.084 4.423 4.340 -0.001 0.000 0.280 156 R C -0.148 176.192 176.300 0.065 0.000 1.077 156 R CA -0.467 55.715 56.100 0.138 0.000 1.065 156 R CB 0.503 30.940 30.300 0.228 0.000 1.003 156 R HN 0.506 nan 8.270 nan 0.000 0.470 157 N N 2.959 121.707 118.700 0.081 0.000 2.558 157 N HA 0.036 4.775 4.740 -0.001 0.000 0.233 157 N C 0.590 176.129 175.510 0.048 0.000 1.038 157 N CA -0.108 52.967 53.050 0.042 0.000 0.934 157 N CB 1.134 39.652 38.487 0.052 0.000 1.175 157 N HN 0.329 nan 8.380 nan 0.000 0.512 158 V N 2.063 121.952 119.914 -0.041 0.000 2.490 158 V HA -0.168 3.951 4.120 -0.001 0.000 0.250 158 V C 2.019 178.171 176.094 0.096 0.000 1.061 158 V CA 1.460 63.743 62.300 -0.028 0.000 1.064 158 V CB -0.389 31.161 31.823 -0.455 0.000 0.670 158 V HN 0.624 nan 8.190 nan 0.000 0.461 159 D N -0.009 120.428 120.400 0.061 0.000 2.144 159 D HA -0.201 4.438 4.640 -0.001 0.000 0.200 159 D C 2.180 178.498 176.300 0.031 0.000 0.978 159 D CA 1.416 55.489 54.000 0.121 0.000 0.833 159 D CB 0.221 41.122 40.800 0.168 0.000 0.961 159 D HN 0.513 nan 8.370 nan 0.000 0.470 160 E N 0.429 120.618 120.200 -0.018 0.000 2.097 160 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 160 E C 2.141 178.576 176.600 -0.274 0.000 1.000 160 E CA 1.145 57.458 56.400 -0.144 0.000 0.804 160 E CB -0.352 29.317 29.700 -0.051 0.000 0.740 160 E HN 0.103 nan 8.360 nan 0.000 0.454 161 V N 0.649 120.480 119.914 -0.138 0.000 2.295 161 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 161 V C 2.447 178.400 176.094 -0.236 0.000 1.049 161 V CA 1.678 63.867 62.300 -0.185 0.000 1.024 161 V CB -0.724 31.185 31.823 0.144 0.000 0.648 161 V HN 0.337 nan 8.190 nan 0.000 0.447 162 L N 0.446 121.566 121.223 -0.171 0.000 2.012 162 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 162 L C 2.575 178.973 176.870 -0.786 0.000 1.073 162 L CA 2.140 56.662 54.840 -0.530 0.000 0.748 162 L CB -0.835 40.961 42.059 -0.438 0.000 0.891 162 L HN 0.206 nan 8.230 nan 0.000 0.431 163 R N -0.828 119.011 120.500 -1.102 0.000 2.094 163 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 163 R C 2.089 177.820 176.300 -0.950 0.000 1.137 163 R CA 2.304 57.377 56.100 -1.713 0.000 0.943 163 R CB -0.477 28.879 30.300 -1.573 0.000 0.850 163 R HN 0.390 nan 8.270 nan 0.000 0.433 164 V N 1.531 121.013 119.914 -0.720 0.000 2.295 164 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 164 V C 2.386 178.181 176.094 -0.499 0.000 1.049 164 V CA 1.702 63.649 62.300 -0.589 0.000 1.024 164 V CB -0.615 30.714 31.823 -0.824 0.000 0.648 164 V HN 0.357 nan 8.190 nan 0.000 0.447 165 L N 0.947 121.864 121.223 -0.510 0.000 2.012 165 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 165 L C 2.132 178.691 176.870 -0.517 0.000 1.073 165 L CA 2.749 57.308 54.840 -0.469 0.000 0.748 165 L CB -0.916 40.903 42.059 -0.400 0.000 0.891 165 L HN 0.500 nan 8.230 nan 0.000 0.431 166 D N -0.909 119.184 120.400 -0.510 0.000 2.117 166 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 166 D C 2.089 178.210 176.300 -0.299 0.000 0.987 166 D CA 1.414 55.184 54.000 -0.384 0.000 0.829 166 D CB -0.069 40.541 40.800 -0.316 0.000 0.961 166 D HN 0.473 nan 8.370 nan 0.000 0.460 167 A N -0.048 122.576 122.820 -0.327 0.000 1.933 167 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 167 A C 2.307 179.795 177.584 -0.161 0.000 1.175 167 A CA 0.923 52.834 52.037 -0.211 0.000 0.628 167 A CB -0.781 18.089 19.000 -0.216 0.000 0.814 167 A HN 0.379 nan 8.150 nan 0.000 0.444 168 L N -1.026 120.077 121.223 -0.200 0.000 2.141 168 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 168 L C 2.628 179.447 176.870 -0.085 0.000 1.094 168 L CA 1.325 56.106 54.840 -0.099 0.000 0.763 168 L CB -0.341 41.689 42.059 -0.049 0.000 0.908 168 L HN 0.478 nan 8.230 nan 0.000 0.437 169 Q N -1.343 118.312 119.800 -0.242 0.000 2.424 169 Q HA -0.027 4.313 4.340 -0.001 0.000 0.204 169 Q C 1.902 177.860 176.000 -0.070 0.000 0.933 169 Q CA 1.128 56.823 55.803 -0.179 0.000 0.929 169 Q CB 0.365 28.885 28.738 -0.365 0.000 1.037 169 Q HN 0.510 nan 8.270 nan 0.000 0.511 170 S N -1.199 114.457 115.700 -0.075 0.000 2.632 170 S HA 0.043 4.512 4.470 -0.001 0.000 0.237 170 S C -0.143 174.445 174.600 -0.020 0.000 1.037 170 S CA -0.240 57.936 58.200 -0.040 0.000 1.009 170 S CB 0.449 63.621 63.200 -0.046 0.000 0.974 170 S HN 0.190 nan 8.310 nan 0.000 0.544 171 D N 1.492 121.879 120.400 -0.020 0.000 2.701 171 D HA -0.164 4.475 4.640 -0.001 0.000 0.235 171 D C -0.094 176.199 176.300 -0.012 0.000 1.155 171 D CA 1.325 55.320 54.000 -0.010 0.000 0.649 171 D CB -1.462 39.342 40.800 0.006 0.000 1.050 171 D HN 0.696 nan 8.370 nan 0.000 0.425 172 E N 0.295 120.481 120.200 -0.023 0.000 2.344 172 E HA 0.199 4.548 4.350 -0.001 0.000 0.270 172 E C 1.088 177.675 176.600 -0.021 0.000 1.021 172 E CA -0.133 56.259 56.400 -0.014 0.000 0.887 172 E CB 0.514 30.210 29.700 -0.007 0.000 0.997 172 E HN 0.347 nan 8.360 nan 0.000 0.429 173 L N 2.529 123.747 121.223 -0.009 0.000 2.477 173 L HA 0.228 4.567 4.340 -0.001 0.000 0.220 173 L C 0.166 177.031 176.870 -0.009 0.000 1.106 173 L CA -0.206 54.629 54.840 -0.009 0.000 0.851 173 L CB 0.304 42.362 42.059 -0.001 0.000 0.994 173 L HN 0.422 nan 8.230 nan 0.000 0.462 174 C N 0.547 119.846 119.300 -0.002 0.000 2.281 174 C HA 0.542 5.002 4.460 -0.001 0.000 0.323 174 C C 1.799 176.798 174.990 0.014 0.000 1.270 174 C CA -0.846 58.176 59.018 0.008 0.000 1.559 174 C CB 0.954 28.705 27.740 0.018 0.000 2.239 174 C HN 0.494 nan 8.230 nan 0.000 0.488 175 A N 2.829 125.650 122.820 0.002 0.000 1.978 175 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 175 A C 2.197 179.826 177.584 0.076 0.000 1.170 175 A CA 2.356 54.397 52.037 0.007 0.000 0.636 175 A CB -0.440 18.553 19.000 -0.012 0.000 0.810 175 A HN 1.030 nan 8.150 nan 0.000 0.448 176 S N -0.539 115.198 115.700 0.061 0.000 2.561 176 S HA -0.029 4.440 4.470 -0.001 0.000 0.225 176 S C 1.249 175.894 174.600 0.075 0.000 0.977 176 S CA 0.859 59.100 58.200 0.067 0.000 0.926 176 S CB -0.388 62.835 63.200 0.037 0.000 0.769 176 S HN 0.506 nan 8.310 nan 0.000 0.533 177 N N 0.651 119.405 118.700 0.090 0.000 2.422 177 N HA 0.102 4.841 4.740 -0.001 0.000 0.181 177 N C -0.088 175.505 175.510 0.139 0.000 1.080 177 N CA -0.026 53.073 53.050 0.082 0.000 0.893 177 N CB -0.134 38.390 38.487 0.060 0.000 0.973 177 N HN 0.654 nan 8.380 nan 0.000 0.456 178 W N 3.028 124.295 121.300 -0.055 0.000 2.253 178 W HA 0.100 4.759 4.660 -0.001 0.000 0.322 178 W C 0.303 176.787 176.519 -0.059 0.000 1.342 178 W CA -0.216 57.089 57.345 -0.067 0.000 1.218 178 W CB 0.405 29.819 29.460 -0.076 0.000 1.205 178 W HN 0.025 nan 8.180 nan 0.000 0.551 179 R N 0.000 120.082 120.500 -0.697 0.000 2.786 179 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 179 R CA 0.000 55.757 56.100 -0.571 0.000 0.921 179 R CB 0.000 29.884 30.300 -0.694 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535