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 1io4_1_D DATA FIRST_RESID 2 DATA SEQUENCE PRVVPDQRSK FENEEFFRKL SRECEIKYTG FRDRPHEERQ TRFQNACRDG DATA SEQUENCE RSEIAFVATG TNLSLQFFPX XXXXXXXXXX SREYVDLERE AGKVYLKAPM DATA SEQUENCE ILNGVCVIWK GWIDLHRLDG MGCLEFDEER AQQEDALAQ 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 0.000 177.319 177.300 0.031 0.000 1.155 2 P CA 0.000 63.115 63.100 0.025 0.000 0.800 2 P CB 0.000 31.715 31.700 0.025 0.000 0.726 3 R N 0.002 120.522 120.500 0.034 0.000 2.193 3 R HA 0.120 4.460 4.340 -0.000 0.000 0.229 3 R C 1.098 177.430 176.300 0.053 0.000 1.110 3 R CA 1.574 57.699 56.100 0.042 0.000 0.988 3 R CB -0.060 30.266 30.300 0.043 0.000 0.871 3 R HN 0.526 nan 8.270 nan 0.000 0.458 4 V N -4.025 115.919 119.914 0.050 0.000 3.188 4 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 4 V C 0.381 176.503 176.094 0.048 0.000 1.232 4 V CA -1.359 60.976 62.300 0.058 0.000 1.043 4 V CB 1.635 33.494 31.823 0.060 0.000 1.068 4 V HN -0.116 nan 8.190 nan 0.000 0.439 5 V N -1.323 118.622 119.914 0.052 0.000 3.697 5 V HA 0.467 4.587 4.120 -0.000 0.000 0.285 5 V C -1.291 174.822 176.094 0.033 0.000 1.041 5 V CA -0.449 61.876 62.300 0.042 0.000 1.045 5 V CB -0.402 31.449 31.823 0.047 0.000 1.227 5 V HN 0.793 nan 8.190 nan 0.000 0.448 6 P HA -0.038 nan 4.420 nan 0.000 0.213 6 P C -0.230 177.083 177.300 0.022 0.000 1.170 6 P CA 1.757 64.870 63.100 0.022 0.000 0.893 6 P CB -0.084 31.627 31.700 0.018 0.000 0.784 7 D N -1.725 118.686 120.400 0.020 0.000 2.473 7 D HA 0.106 4.745 4.640 -0.000 0.000 0.253 7 D C 0.255 176.560 176.300 0.008 0.000 1.233 7 D CA -0.488 53.522 54.000 0.016 0.000 0.908 7 D CB 1.430 42.238 40.800 0.013 0.000 1.170 7 D HN -0.142 nan 8.370 nan 0.000 0.558 8 Q N 1.368 121.174 119.800 0.010 0.000 2.045 8 Q HA -0.189 4.150 4.340 -0.000 0.000 0.206 8 Q C 1.889 177.859 176.000 -0.049 0.000 0.991 8 Q CA 1.859 57.653 55.803 -0.015 0.000 0.851 8 Q CB -0.290 28.457 28.738 0.015 0.000 0.911 8 Q HN 0.467 nan 8.270 nan 0.000 0.418 9 R N 0.230 120.718 120.500 -0.021 0.000 2.292 9 R HA -0.279 4.061 4.340 -0.000 0.000 0.223 9 R C 2.300 178.555 176.300 -0.075 0.000 1.088 9 R CA 2.183 58.255 56.100 -0.048 0.000 0.849 9 R CB -1.379 28.926 30.300 0.009 0.000 0.852 9 R HN 0.311 nan 8.270 nan 0.000 0.424 10 S N -0.387 115.292 115.700 -0.035 0.000 2.393 10 S HA -0.334 4.135 4.470 -0.000 0.000 0.235 10 S C 1.924 176.503 174.600 -0.035 0.000 1.061 10 S CA 2.343 60.527 58.200 -0.027 0.000 1.129 10 S CB -0.492 62.703 63.200 -0.008 0.000 1.011 10 S HN 0.462 nan 8.310 nan 0.000 0.436 11 K N -0.704 119.675 120.400 -0.035 0.000 1.987 11 K HA -0.184 4.136 4.320 -0.000 0.000 0.216 11 K C 1.981 178.520 176.600 -0.101 0.000 1.051 11 K CA 2.007 58.276 56.287 -0.030 0.000 0.942 11 K CB -0.627 31.864 32.500 -0.014 0.000 0.722 11 K HN 0.437 nan 8.250 nan 0.000 0.444 12 F N 2.351 122.030 119.950 -0.451 0.000 2.115 12 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 12 F C 1.815 177.391 175.800 -0.372 0.000 1.092 12 F CA 2.064 59.657 58.000 -0.678 0.000 1.245 12 F CB -0.081 38.392 39.000 -0.880 0.000 0.995 12 F HN 0.246 nan 8.300 nan 0.000 0.481 13 E N -0.712 119.474 120.200 -0.023 0.000 2.158 13 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 13 E C 1.731 178.306 176.600 -0.041 0.000 0.982 13 E CA 1.009 57.396 56.400 -0.022 0.000 0.823 13 E CB -0.223 29.444 29.700 -0.056 0.000 0.766 13 E HN 0.501 nan 8.360 nan 0.000 0.468 14 N N 1.033 119.712 118.700 -0.035 0.000 2.428 14 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 14 N C 0.477 175.985 175.510 -0.003 0.000 1.028 14 N CA 0.221 53.261 53.050 -0.016 0.000 0.877 14 N CB 0.048 38.532 38.487 -0.004 0.000 1.064 14 N HN 0.017 nan 8.380 nan 0.000 0.434 15 E N 2.935 123.153 120.200 0.030 0.000 2.757 15 E HA -0.139 4.211 4.350 -0.000 0.000 0.238 15 E C 1.040 177.678 176.600 0.064 0.000 1.057 15 E CA 0.154 56.617 56.400 0.105 0.000 0.952 15 E CB 0.160 30.040 29.700 0.299 0.000 0.934 15 E HN 0.200 nan 8.360 nan 0.000 0.518 16 E N 4.428 124.647 120.200 0.032 0.000 2.055 16 E HA -0.338 4.012 4.350 -0.000 0.000 0.209 16 E C 1.473 178.044 176.600 -0.049 0.000 1.036 16 E CA 1.887 58.279 56.400 -0.012 0.000 0.849 16 E CB -0.333 29.367 29.700 -0.000 0.000 0.767 16 E HN 0.771 nan 8.360 nan 0.000 0.461 17 F N 0.114 119.967 119.950 -0.161 0.000 2.063 17 F HA -0.342 4.185 4.527 -0.000 0.000 0.296 17 F C 1.862 177.434 175.800 -0.380 0.000 1.093 17 F CA 2.259 60.092 58.000 -0.278 0.000 1.229 17 F CB -0.542 38.249 39.000 -0.349 0.000 0.971 17 F HN 0.097 nan 8.300 nan 0.000 0.491 18 F N 1.061 120.653 119.950 -0.596 0.000 2.060 18 F HA -0.126 4.401 4.527 -0.000 0.000 0.295 18 F C 2.768 178.039 175.800 -0.881 0.000 1.120 18 F CA 2.082 59.509 58.000 -0.955 0.000 1.205 18 F CB -1.164 37.224 39.000 -1.020 0.000 0.986 18 F HN -0.054 nan 8.300 nan 0.000 0.470 19 R N 0.996 121.251 120.500 -0.408 0.000 2.136 19 R HA -0.289 4.051 4.340 -0.000 0.000 0.242 19 R C 2.122 178.271 176.300 -0.251 0.000 1.131 19 R CA 2.267 58.199 56.100 -0.279 0.000 0.937 19 R CB -1.139 29.072 30.300 -0.149 0.000 0.863 19 R HN 0.214 nan 8.270 nan 0.000 0.435 20 K N 0.578 120.817 120.400 -0.268 0.000 2.173 20 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 20 K C 1.947 178.346 176.600 -0.335 0.000 1.046 20 K CA 1.900 58.033 56.287 -0.256 0.000 0.929 20 K CB -0.070 32.278 32.500 -0.254 0.000 0.720 20 K HN 0.384 nan 8.250 nan 0.000 0.453 21 L N -0.466 120.458 121.223 -0.498 0.000 2.477 21 L HA 0.013 4.353 4.340 -0.000 0.000 0.220 21 L C 2.314 179.018 176.870 -0.276 0.000 1.106 21 L CA 0.179 54.667 54.840 -0.587 0.000 0.851 21 L CB 0.014 41.520 42.059 -0.922 0.000 0.994 21 L HN 0.149 nan 8.230 nan 0.000 0.462 22 S N 0.942 116.542 115.700 -0.166 0.000 2.399 22 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 22 S C 1.170 175.815 174.600 0.075 0.000 1.022 22 S CA 0.596 58.864 58.200 0.114 0.000 0.983 22 S CB -0.041 63.276 63.200 0.194 0.000 0.803 22 S HN 0.409 nan 8.310 nan 0.000 0.480 23 R N 1.624 122.118 120.500 -0.011 0.000 2.207 23 R HA 0.381 4.721 4.340 -0.000 0.000 0.334 23 R C -0.662 175.630 176.300 -0.014 0.000 1.013 23 R CA -0.473 55.628 56.100 0.001 0.000 0.858 23 R CB 0.450 30.747 30.300 -0.006 0.000 1.094 23 R HN 0.257 nan 8.270 nan 0.000 0.457 24 E N 2.050 122.255 120.200 0.008 0.000 3.048 24 E HA -0.162 4.188 4.350 -0.000 0.000 0.280 24 E C -0.199 176.411 176.600 0.018 0.000 0.905 24 E CA 1.106 57.512 56.400 0.009 0.000 0.977 24 E CB 0.160 29.878 29.700 0.030 0.000 0.954 24 E HN 0.796 nan 8.360 nan 0.000 0.500 25 C N 0.729 120.053 119.300 0.040 0.000 3.239 25 C HA 0.341 4.801 4.460 -0.000 0.000 0.329 25 C C -0.011 175.014 174.990 0.057 0.000 1.252 25 C CA -1.225 57.828 59.018 0.058 0.000 1.323 25 C CB 0.967 28.746 27.740 0.065 0.000 1.663 25 C HN 0.845 nan 8.230 nan 0.000 0.487 26 E N 1.468 121.685 120.200 0.029 0.000 2.585 26 E HA 0.267 4.617 4.350 -0.000 0.000 0.252 26 E C -0.441 176.160 176.600 0.001 0.000 0.981 26 E CA 0.283 56.674 56.400 -0.015 0.000 0.943 26 E CB 0.306 30.009 29.700 0.006 0.000 0.923 26 E HN 0.682 nan 8.360 nan 0.000 0.486 27 I N 1.438 121.955 120.570 -0.088 0.000 2.647 27 I HA 0.554 4.724 4.170 -0.000 0.000 0.295 27 I C -1.125 174.919 176.117 -0.122 0.000 1.078 27 I CA -1.031 60.203 61.300 -0.110 0.000 1.048 27 I CB 2.012 39.929 38.000 -0.139 0.000 1.239 27 I HN 0.234 nan 8.210 nan 0.000 0.421 28 K N 4.409 124.739 120.400 -0.118 0.000 2.385 28 K HA 0.363 4.683 4.320 -0.000 0.000 0.248 28 K C -1.415 175.113 176.600 -0.120 0.000 0.955 28 K CA -0.827 55.410 56.287 -0.083 0.000 0.816 28 K CB 2.847 35.319 32.500 -0.046 0.000 1.250 28 K HN 0.654 nan 8.250 nan 0.000 0.434 29 Y N 0.924 121.071 120.300 -0.255 0.000 2.457 29 Y HA -0.076 4.474 4.550 -0.000 0.000 0.341 29 Y C 0.954 176.687 175.900 -0.278 0.000 1.240 29 Y CA 0.835 58.711 58.100 -0.373 0.000 1.437 29 Y CB 0.797 38.980 38.460 -0.462 0.000 1.328 29 Y HN 0.732 nan 8.280 nan 0.000 0.588 30 T N 1.105 115.066 114.554 -0.988 0.000 3.337 30 T HA 0.351 4.701 4.350 -0.000 0.000 0.299 30 T C 0.591 174.729 174.700 -0.937 0.000 0.998 30 T CA -0.036 61.631 62.100 -0.722 0.000 0.948 30 T CB -0.369 68.208 68.868 -0.484 0.000 1.170 30 T HN 0.805 nan 8.240 nan 0.000 0.508 31 G N 1.510 109.295 108.800 -1.692 0.000 2.527 31 G HA2 0.433 4.392 3.960 -0.000 0.000 0.279 31 G HA3 0.433 4.392 3.960 -0.000 0.000 0.279 31 G C -0.197 174.322 174.900 -0.636 0.000 1.374 31 G CA -0.947 43.408 45.100 -1.242 0.000 1.053 31 G HN 0.387 nan 8.290 nan 0.000 0.539 32 F N -0.925 118.977 119.950 -0.081 0.000 2.579 32 F HA 0.109 4.636 4.527 -0.000 0.000 0.397 32 F C 1.790 177.575 175.800 -0.025 0.000 1.027 32 F CA 0.539 58.517 58.000 -0.036 0.000 1.217 32 F CB 0.223 39.230 39.000 0.010 0.000 0.986 32 F HN 0.270 nan 8.300 nan 0.000 0.551 33 R N 1.100 121.665 120.500 0.108 0.000 2.476 33 R HA 0.083 4.423 4.340 -0.000 0.000 0.276 33 R C 0.483 176.830 176.300 0.078 0.000 0.941 33 R CA -0.066 56.073 56.100 0.065 0.000 1.088 33 R CB 0.173 30.479 30.300 0.009 0.000 1.216 33 R HN 0.537 nan 8.270 nan 0.000 0.533 34 D N 1.203 121.663 120.400 0.101 0.000 2.162 34 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 34 D C 0.451 176.787 176.300 0.060 0.000 0.967 34 D CA 1.059 55.099 54.000 0.067 0.000 0.840 34 D CB 0.217 41.051 40.800 0.057 0.000 0.972 34 D HN -0.008 nan 8.370 nan 0.000 0.482 35 R N 1.602 122.149 120.500 0.078 0.000 2.297 35 R HA 0.387 4.727 4.340 -0.000 0.000 0.308 35 R C -2.379 173.967 176.300 0.076 0.000 1.029 35 R CA -1.987 54.149 56.100 0.060 0.000 0.929 35 R CB -0.248 30.080 30.300 0.046 0.000 1.046 35 R HN -0.038 nan 8.270 nan 0.000 0.461 36 P HA -0.090 nan 4.420 nan 0.000 0.266 36 P C 0.759 178.129 177.300 0.115 0.000 1.186 36 P CA 0.273 63.428 63.100 0.092 0.000 0.767 36 P CB 0.337 32.083 31.700 0.076 0.000 0.820 37 H N 1.997 121.101 119.070 0.057 0.000 2.355 37 H HA -0.331 4.225 4.556 -0.000 0.000 0.282 37 H C 1.816 177.171 175.328 0.045 0.000 1.131 37 H CA 2.568 58.651 56.048 0.058 0.000 1.158 37 H CB -0.090 29.699 29.762 0.045 0.000 1.351 37 H HN 0.478 nan 8.280 nan 0.000 0.469 38 E N 0.586 120.843 120.200 0.096 0.000 2.028 38 E HA -0.314 4.036 4.350 -0.000 0.000 0.217 38 E C 2.264 178.855 176.600 -0.015 0.000 1.039 38 E CA 1.956 58.374 56.400 0.030 0.000 0.882 38 E CB -0.583 29.146 29.700 0.047 0.000 0.794 38 E HN 0.755 nan 8.360 nan 0.000 0.488 39 E N 0.001 120.210 120.200 0.015 0.000 2.136 39 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 39 E C 2.303 178.939 176.600 0.060 0.000 1.019 39 E CA 1.561 57.978 56.400 0.027 0.000 0.819 39 E CB -0.021 29.696 29.700 0.028 0.000 0.739 39 E HN 0.204 nan 8.360 nan 0.000 0.458 40 R N 0.142 120.676 120.500 0.056 0.000 2.113 40 R HA -0.249 4.091 4.340 -0.000 0.000 0.231 40 R C 2.737 179.063 176.300 0.044 0.000 1.129 40 R CA 2.262 58.427 56.100 0.109 0.000 0.915 40 R CB -0.886 29.426 30.300 0.021 0.000 0.837 40 R HN 0.483 nan 8.270 nan 0.000 0.430 41 Q N 0.329 120.060 119.800 -0.114 0.000 2.133 41 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 41 Q C 1.781 177.748 176.000 -0.055 0.000 0.991 41 Q CA 2.222 57.969 55.803 -0.093 0.000 0.867 41 Q CB -0.813 27.831 28.738 -0.157 0.000 0.911 41 Q HN 0.278 nan 8.270 nan 0.000 0.417 42 T N 1.048 115.586 114.554 -0.027 0.000 2.720 42 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 42 T C 1.864 176.586 174.700 0.037 0.000 1.037 42 T CA 1.406 63.501 62.100 -0.009 0.000 1.144 42 T CB -0.093 68.777 68.868 0.004 0.000 0.864 42 T HN 0.294 nan 8.240 nan 0.000 0.444 43 R N 0.456 121.028 120.500 0.119 0.000 2.062 43 R HA 0.044 4.383 4.340 -0.000 0.000 0.231 43 R C 2.224 178.654 176.300 0.216 0.000 1.136 43 R CA 1.080 57.328 56.100 0.246 0.000 0.948 43 R CB -1.235 29.370 30.300 0.510 0.000 0.845 43 R HN 0.510 nan 8.270 nan 0.000 0.430 44 F N 2.201 122.074 119.950 -0.129 0.000 2.025 44 F HA -0.352 4.174 4.527 -0.000 0.000 0.297 44 F C 2.859 178.545 175.800 -0.191 0.000 1.132 44 F CA 1.767 59.513 58.000 -0.423 0.000 1.191 44 F CB -0.196 38.278 39.000 -0.877 0.000 0.963 44 F HN 0.100 nan 8.300 nan 0.000 0.481 45 Q N 0.718 120.270 119.800 -0.414 0.000 2.096 45 Q HA -0.355 3.985 4.340 -0.000 0.000 0.208 45 Q C 1.879 177.784 176.000 -0.159 0.000 0.993 45 Q CA 2.280 57.814 55.803 -0.448 0.000 0.862 45 Q CB -0.527 28.028 28.738 -0.304 0.000 0.915 45 Q HN 0.518 nan 8.270 nan 0.000 0.416 46 N N -0.236 118.438 118.700 -0.043 0.000 2.094 46 N HA -0.174 4.565 4.740 -0.000 0.000 0.191 46 N C 1.521 177.079 175.510 0.080 0.000 1.023 46 N CA 1.880 54.947 53.050 0.028 0.000 0.857 46 N CB -0.325 38.201 38.487 0.064 0.000 1.013 46 N HN 0.387 nan 8.380 nan 0.000 0.426 47 A N -0.356 122.546 122.820 0.136 0.000 1.968 47 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 47 A C 2.681 180.393 177.584 0.213 0.000 1.169 47 A CA 1.368 53.521 52.037 0.192 0.000 0.638 47 A CB -1.348 17.806 19.000 0.257 0.000 0.812 47 A HN 0.637 nan 8.150 nan 0.000 0.446 48 C N -0.106 119.293 119.300 0.165 0.000 2.410 48 C HA -0.088 4.372 4.460 -0.000 0.000 0.281 48 C C 2.713 177.787 174.990 0.139 0.000 1.318 48 C CA 1.425 60.534 59.018 0.152 0.000 1.776 48 C CB -1.408 26.257 27.740 -0.125 0.000 1.942 48 C HN 0.660 nan 8.230 nan 0.000 0.508 49 R N 0.207 120.764 120.500 0.094 0.000 2.092 49 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 49 R C 1.429 177.833 176.300 0.173 0.000 1.119 49 R CA 2.165 58.322 56.100 0.095 0.000 0.970 49 R CB -0.384 29.949 30.300 0.055 0.000 0.864 49 R HN 0.503 nan 8.270 nan 0.000 0.440 50 D N -1.168 119.350 120.400 0.196 0.000 2.347 50 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 50 D C 0.779 177.295 176.300 0.359 0.000 0.985 50 D CA 1.125 55.264 54.000 0.231 0.000 0.879 50 D CB 0.538 41.434 40.800 0.160 0.000 0.919 50 D HN 0.512 nan 8.370 nan 0.000 0.526 51 G N 1.053 110.091 108.800 0.397 0.000 2.149 51 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.235 51 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.235 51 G C -0.003 174.810 174.900 -0.145 0.000 1.018 51 G CA -0.326 45.002 45.100 0.380 0.000 0.728 51 G HN 0.321 nan 8.290 nan 0.000 0.508 52 R N -0.190 120.296 120.500 -0.023 0.000 2.476 52 R HA 0.721 5.061 4.340 -0.000 0.000 0.305 52 R C -0.579 175.681 176.300 -0.067 0.000 0.965 52 R CA -0.323 55.650 56.100 -0.213 0.000 0.867 52 R CB 2.212 32.468 30.300 -0.073 0.000 1.176 52 R HN 0.192 nan 8.270 nan 0.000 0.447 53 S N 1.222 116.783 115.700 -0.232 0.000 2.595 53 S HA 0.330 4.799 4.470 -0.000 0.000 0.281 53 S C -1.500 172.978 174.600 -0.204 0.000 1.117 53 S CA -0.716 57.469 58.200 -0.026 0.000 0.873 53 S CB 1.791 65.083 63.200 0.154 0.000 1.108 53 S HN 0.646 nan 8.310 nan 0.000 0.477 54 E N 3.322 123.410 120.200 -0.187 0.000 2.267 54 E HA 0.561 4.911 4.350 -0.000 0.000 0.248 54 E C -1.174 175.152 176.600 -0.457 0.000 0.899 54 E CA -0.375 55.801 56.400 -0.373 0.000 0.764 54 E CB 0.548 29.986 29.700 -0.435 0.000 1.227 54 E HN 0.614 nan 8.360 nan 0.000 0.421 55 I N 1.789 122.084 120.570 -0.458 0.000 3.206 55 I HA 0.852 5.022 4.170 -0.000 0.000 0.313 55 I C -0.589 175.260 176.117 -0.448 0.000 1.103 55 I CA -1.287 59.738 61.300 -0.457 0.000 0.985 55 I CB 2.213 39.906 38.000 -0.511 0.000 1.240 55 I HN 0.518 nan 8.210 nan 0.000 0.464 56 A N 1.364 123.942 122.820 -0.403 0.000 2.555 56 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 56 A C -1.401 176.023 177.584 -0.267 0.000 1.060 56 A CA -0.498 51.345 52.037 -0.323 0.000 0.710 56 A CB 0.618 19.507 19.000 -0.185 0.000 1.282 56 A HN 0.476 nan 8.150 nan 0.000 0.399 57 F N 2.634 122.574 119.950 -0.016 0.000 2.516 57 F HA 0.168 4.695 4.527 -0.000 0.000 0.351 57 F C 1.780 177.566 175.800 -0.023 0.000 1.208 57 F CA 0.200 58.199 58.000 -0.002 0.000 1.073 57 F CB 0.138 39.141 39.000 0.006 0.000 1.203 57 F HN 0.364 nan 8.300 nan 0.000 0.602 58 V N 2.850 122.819 119.914 0.091 0.000 2.363 58 V HA -0.419 3.701 4.120 -0.000 0.000 0.254 58 V C 2.330 178.461 176.094 0.061 0.000 1.074 58 V CA 2.096 64.424 62.300 0.047 0.000 1.069 58 V CB -1.147 30.689 31.823 0.021 0.000 0.659 58 V HN 0.910 nan 8.190 nan 0.000 0.455 59 A N -0.122 122.750 122.820 0.085 0.000 1.827 59 A HA -0.297 4.022 4.320 -0.000 0.000 0.215 59 A C 2.509 180.116 177.584 0.039 0.000 1.212 59 A CA 2.974 55.041 52.037 0.050 0.000 0.624 59 A CB -1.398 17.624 19.000 0.037 0.000 0.853 59 A HN 0.453 nan 8.150 nan 0.000 0.450 60 T N -2.296 112.284 114.554 0.042 0.000 2.777 60 T HA 0.213 4.563 4.350 -0.000 0.000 0.266 60 T C 1.341 176.072 174.700 0.052 0.000 1.040 60 T CA 2.545 64.662 62.100 0.028 0.000 1.141 60 T CB -0.469 68.399 68.868 0.000 0.000 0.868 60 T HN 1.894 nan 8.240 nan 0.000 0.444 61 G N -0.087 108.765 108.800 0.087 0.000 2.184 61 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.206 61 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.206 61 G C 0.288 175.235 174.900 0.078 0.000 0.995 61 G CA 0.219 45.355 45.100 0.059 0.000 0.651 61 G HN 0.670 nan 8.290 nan 0.000 0.511 62 T N 2.564 117.213 114.554 0.158 0.000 2.792 62 T HA 0.267 4.617 4.350 -0.000 0.000 0.286 62 T C 0.412 175.199 174.700 0.145 0.000 0.970 62 T CA 0.246 62.465 62.100 0.199 0.000 1.187 62 T CB 0.532 69.607 68.868 0.345 0.000 0.915 62 T HN 0.323 nan 8.240 nan 0.000 0.529 63 N N 3.246 121.965 118.700 0.032 0.000 2.498 63 N HA 0.543 5.283 4.740 -0.000 0.000 0.287 63 N C -0.761 174.695 175.510 -0.090 0.000 1.097 63 N CA -0.325 52.682 53.050 -0.071 0.000 0.973 63 N CB 1.154 39.582 38.487 -0.097 0.000 1.153 63 N HN 0.490 nan 8.380 nan 0.000 0.472 64 L N 0.827 121.928 121.223 -0.203 0.000 2.482 64 L HA 0.265 4.605 4.340 -0.000 0.000 0.263 64 L C -0.507 176.167 176.870 -0.327 0.000 0.957 64 L CA -0.568 54.130 54.840 -0.236 0.000 0.836 64 L CB 2.248 44.141 42.059 -0.277 0.000 1.324 64 L HN 0.316 nan 8.230 nan 0.000 0.406 65 S N 3.134 118.671 115.700 -0.272 0.000 2.442 65 S HA 0.668 5.138 4.470 -0.000 0.000 0.297 65 S C -0.472 173.924 174.600 -0.340 0.000 1.131 65 S CA -0.488 57.535 58.200 -0.295 0.000 1.092 65 S CB 0.755 63.824 63.200 -0.218 0.000 0.998 65 S HN 0.292 nan 8.310 nan 0.000 0.478 66 L N 3.367 124.321 121.223 -0.449 0.000 2.309 66 L HA 0.592 4.931 4.340 -0.000 0.000 0.282 66 L C -0.025 176.423 176.870 -0.702 0.000 1.036 66 L CA -0.569 53.947 54.840 -0.540 0.000 0.806 66 L CB 1.395 43.076 42.059 -0.631 0.000 1.220 66 L HN 0.521 nan 8.230 nan 0.000 0.429 67 Q N 1.177 120.610 119.800 -0.611 0.000 2.310 67 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 67 Q C -0.636 175.004 176.000 -0.599 0.000 1.025 67 Q CA -0.529 54.895 55.803 -0.631 0.000 0.772 67 Q CB 1.381 29.941 28.738 -0.297 0.000 1.253 67 Q HN 0.502 nan 8.270 nan 0.000 0.450 68 F N 2.640 122.260 119.950 -0.551 0.000 2.811 68 F HA 0.266 4.793 4.527 -0.000 0.000 0.301 68 F C -0.397 175.001 175.800 -0.670 0.000 1.151 68 F CA -0.106 57.479 58.000 -0.690 0.000 1.412 68 F CB 0.182 38.664 39.000 -0.863 0.000 1.113 68 F HN 0.286 nan 8.300 nan 0.000 0.579 69 F N -0.124 119.934 119.950 0.179 0.000 2.562 69 F HA 0.617 5.144 4.527 -0.000 0.000 0.319 69 F C -2.155 173.703 175.800 0.097 0.000 1.154 69 F CA -3.233 54.852 58.000 0.141 0.000 0.931 69 F CB -0.102 38.970 39.000 0.119 0.000 1.198 69 F HN -0.288 nan 8.300 nan 0.000 0.444 83 R N 1.469 122.005 120.500 0.060 0.000 2.795 83 R HA 0.630 4.970 4.340 -0.000 0.000 0.275 83 R C -1.286 175.118 176.300 0.172 0.000 0.981 83 R CA -0.729 55.427 56.100 0.095 0.000 0.917 83 R CB 1.051 31.387 30.300 0.059 0.000 1.202 83 R HN 0.391 nan 8.270 nan 0.000 0.469 84 E N 3.146 123.469 120.200 0.205 0.000 1.865 84 E HA 0.095 4.445 4.350 -0.000 0.000 0.269 84 E C -1.273 175.552 176.600 0.375 0.000 1.177 84 E CA -0.104 56.456 56.400 0.267 0.000 0.932 84 E CB 0.038 29.886 29.700 0.246 0.000 1.066 84 E HN 0.646 nan 8.360 nan 0.000 0.405 85 Y N 1.322 121.722 120.300 0.166 0.000 2.744 85 Y HA 0.482 5.032 4.550 -0.000 0.000 0.330 85 Y C -1.756 174.167 175.900 0.038 0.000 1.263 85 Y CA -1.195 56.991 58.100 0.143 0.000 1.065 85 Y CB 2.018 40.545 38.460 0.112 0.000 1.306 85 Y HN 0.235 nan 8.280 nan 0.000 0.459 86 V N 2.972 122.579 119.914 -0.511 0.000 2.569 86 V HA 0.510 4.630 4.120 -0.000 0.000 0.301 86 V C -1.934 173.941 176.094 -0.364 0.000 1.044 86 V CA -0.217 61.839 62.300 -0.407 0.000 0.874 86 V CB 1.552 33.044 31.823 -0.553 0.000 1.002 86 V HN 0.839 nan 8.190 nan 0.000 0.424 87 D N 4.620 125.050 120.400 0.050 0.000 2.198 87 D HA 0.704 5.344 4.640 -0.000 0.000 0.247 87 D C -1.260 175.087 176.300 0.077 0.000 1.010 87 D CA -0.345 53.750 54.000 0.158 0.000 0.880 87 D CB 1.979 42.925 40.800 0.243 0.000 1.209 87 D HN 0.634 nan 8.370 nan 0.000 0.451 88 L N 2.588 123.839 121.223 0.048 0.000 2.438 88 L HA 0.429 4.769 4.340 -0.000 0.000 0.270 88 L C -0.076 176.800 176.870 0.010 0.000 0.972 88 L CA 0.110 54.962 54.840 0.019 0.000 0.831 88 L CB 1.193 43.243 42.059 -0.014 0.000 1.273 88 L HN 0.836 nan 8.230 nan 0.000 0.405 89 E N 1.451 121.649 120.200 -0.004 0.000 4.146 89 E HA -0.244 4.106 4.350 -0.000 0.000 0.388 89 E C 1.426 177.985 176.600 -0.068 0.000 0.536 89 E CA 0.969 57.353 56.400 -0.026 0.000 1.655 89 E CB -0.620 29.070 29.700 -0.017 0.000 1.924 89 E HN 0.708 nan 8.360 nan 0.000 0.422 90 R N 1.684 122.112 120.500 -0.121 0.000 2.119 90 R HA -0.130 4.209 4.340 -0.000 0.000 0.246 90 R C -0.018 176.161 176.300 -0.201 0.000 1.146 90 R CA 2.024 57.984 56.100 -0.232 0.000 0.962 90 R CB 0.137 30.133 30.300 -0.507 0.000 0.863 90 R HN 0.136 nan 8.270 nan 0.000 0.442 91 E N -1.873 118.241 120.200 -0.143 0.000 2.281 91 E HA 0.215 4.564 4.350 -0.000 0.000 0.266 91 E C -0.761 175.833 176.600 -0.011 0.000 0.893 91 E CA 0.071 56.428 56.400 -0.071 0.000 0.798 91 E CB 1.879 31.549 29.700 -0.049 0.000 1.245 91 E HN 0.293 nan 8.360 nan 0.000 0.410 92 A N 2.480 125.293 122.820 -0.013 0.000 2.168 92 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 92 A C 1.721 179.320 177.584 0.026 0.000 1.152 92 A CA 1.360 53.400 52.037 0.005 0.000 0.716 92 A CB -0.178 18.820 19.000 -0.003 0.000 0.794 92 A HN 0.621 nan 8.150 nan 0.000 0.465 93 G N -0.408 108.412 108.800 0.032 0.000 2.985 93 G HA2 0.308 4.267 3.960 -0.000 0.000 0.209 93 G HA3 0.308 4.267 3.960 -0.000 0.000 0.209 93 G C 0.512 175.471 174.900 0.099 0.000 1.165 93 G CA 0.583 45.717 45.100 0.057 0.000 0.776 93 G HN 0.725 nan 8.290 nan 0.000 0.541 94 K N -2.038 118.431 120.400 0.115 0.000 2.395 94 K HA 0.696 5.016 4.320 -0.000 0.000 0.272 94 K C -1.926 174.790 176.600 0.193 0.000 0.984 94 K CA -0.812 55.587 56.287 0.187 0.000 0.816 94 K CB 1.386 34.038 32.500 0.253 0.000 1.504 94 K HN -0.154 nan 8.250 nan 0.000 0.375 95 V N 0.814 120.885 119.914 0.262 0.000 2.760 95 V HA 0.388 4.508 4.120 -0.000 0.000 0.309 95 V C -1.750 174.546 176.094 0.336 0.000 1.077 95 V CA -0.787 61.656 62.300 0.238 0.000 0.910 95 V CB 1.516 33.381 31.823 0.071 0.000 1.008 95 V HN 0.605 nan 8.190 nan 0.000 0.424 96 Y N 4.614 124.991 120.300 0.128 0.000 2.328 96 Y HA 0.750 5.299 4.550 -0.000 0.000 0.337 96 Y C 0.030 175.983 175.900 0.089 0.000 1.008 96 Y CA -0.618 57.580 58.100 0.164 0.000 1.129 96 Y CB 1.504 40.045 38.460 0.134 0.000 1.185 96 Y HN 0.424 nan 8.280 nan 0.000 0.476 97 L N 3.637 124.966 121.223 0.177 0.000 2.333 97 L HA 0.695 5.035 4.340 -0.000 0.000 0.263 97 L C -1.064 175.951 176.870 0.242 0.000 1.014 97 L CA -1.201 53.707 54.840 0.115 0.000 0.820 97 L CB 2.652 44.807 42.059 0.159 0.000 1.352 97 L HN 0.433 nan 8.230 nan 0.000 0.421 98 K N 1.262 121.824 120.400 0.269 0.000 2.535 98 K HA 0.801 5.121 4.320 -0.000 0.000 0.250 98 K C -1.435 175.440 176.600 0.458 0.000 0.948 98 K CA -0.493 55.996 56.287 0.338 0.000 0.796 98 K CB 2.613 35.264 32.500 0.252 0.000 1.216 98 K HN 0.654 nan 8.250 nan 0.000 0.432 99 A N 3.491 126.612 122.820 0.501 0.000 2.374 99 A HA 0.663 4.983 4.320 -0.000 0.000 0.305 99 A C -2.736 175.016 177.584 0.280 0.000 1.053 99 A CA -1.763 50.504 52.037 0.384 0.000 0.726 99 A CB 1.037 20.215 19.000 0.297 0.000 1.229 99 A HN 0.406 nan 8.150 nan 0.000 0.431 100 P HA 0.538 nan 4.420 nan 0.000 0.274 100 P C -0.708 176.676 177.300 0.141 0.000 1.231 100 P CA -0.048 63.147 63.100 0.158 0.000 0.790 100 P CB 1.280 33.056 31.700 0.125 0.000 0.951 101 M N 1.524 121.218 119.600 0.156 0.000 2.790 101 M HA 0.391 4.871 4.480 -0.000 0.000 0.272 101 M C -1.736 174.665 176.300 0.169 0.000 1.168 101 M CA -0.408 54.984 55.300 0.154 0.000 0.829 101 M CB 1.634 34.357 32.600 0.204 0.000 1.675 101 M HN 0.188 nan 8.290 nan 0.000 0.505 102 I N 3.081 123.746 120.570 0.159 0.000 2.871 102 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 102 I C -0.961 175.275 176.117 0.198 0.000 1.390 102 I CA -0.433 60.969 61.300 0.171 0.000 0.958 102 I CB 0.759 38.830 38.000 0.119 0.000 1.618 102 I HN 0.503 nan 8.210 nan 0.000 0.595 103 L N 5.884 127.282 121.223 0.293 0.000 2.433 103 L HA 0.280 4.620 4.340 -0.000 0.000 0.284 103 L C 0.023 177.113 176.870 0.367 0.000 1.120 103 L CA 0.388 55.419 54.840 0.318 0.000 0.879 103 L CB -0.213 42.103 42.059 0.429 0.000 1.232 103 L HN 0.645 nan 8.230 nan 0.000 0.454 104 N N 3.640 122.460 118.700 0.200 0.000 2.758 104 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 104 N C 0.694 176.323 175.510 0.199 0.000 1.076 104 N CA 1.117 54.266 53.050 0.165 0.000 0.696 104 N CB -1.656 36.921 38.487 0.149 0.000 0.979 104 N HN 1.012 nan 8.380 nan 0.000 0.550 105 G N -2.164 106.734 108.800 0.162 0.000 2.221 105 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.265 105 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.265 105 G C -0.230 174.755 174.900 0.141 0.000 1.041 105 G CA 0.319 45.498 45.100 0.130 0.000 0.807 105 G HN 0.768 nan 8.290 nan 0.000 0.502 106 V N 0.225 120.255 119.914 0.193 0.000 2.398 106 V HA 0.343 4.463 4.120 -0.000 0.000 0.282 106 V C 0.944 177.151 176.094 0.188 0.000 1.014 106 V CA -0.943 61.448 62.300 0.152 0.000 0.838 106 V CB 1.321 33.188 31.823 0.073 0.000 1.018 106 V HN 0.516 nan 8.190 nan 0.000 0.432 107 C N 5.991 125.373 119.300 0.138 0.000 2.590 107 C HA 0.468 4.927 4.460 -0.000 0.000 0.411 107 C C 0.508 175.595 174.990 0.162 0.000 1.420 107 C CA 0.554 59.654 59.018 0.137 0.000 1.643 107 C CB -0.740 27.056 27.740 0.093 0.000 2.528 107 C HN 0.718 nan 8.230 nan 0.000 0.606 108 V N 6.527 126.562 119.914 0.200 0.000 3.182 108 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 108 V C -0.472 175.749 176.094 0.212 0.000 1.240 108 V CA -0.643 61.796 62.300 0.232 0.000 1.063 108 V CB 2.269 34.320 31.823 0.381 0.000 1.076 108 V HN 0.645 nan 8.190 nan 0.000 0.446 109 I N 0.986 121.682 120.570 0.211 0.000 2.478 109 I HA 0.299 4.468 4.170 -0.000 0.000 0.287 109 I C -1.567 174.719 176.117 0.281 0.000 1.042 109 I CA -0.227 61.202 61.300 0.215 0.000 1.067 109 I CB 1.934 40.010 38.000 0.127 0.000 1.233 109 I HN 0.751 nan 8.210 nan 0.000 0.431 110 W N 8.477 129.875 121.300 0.163 0.000 2.331 110 W HA 0.415 5.075 4.660 -0.000 0.000 0.306 110 W C -0.663 175.950 176.519 0.155 0.000 1.162 110 W CA -0.253 57.197 57.345 0.176 0.000 1.232 110 W CB 0.813 30.367 29.460 0.156 0.000 1.235 110 W HN 0.302 nan 8.180 nan 0.000 0.479 111 K N 4.590 124.702 120.400 -0.481 0.000 2.328 111 K HA 0.872 5.192 4.320 -0.000 0.000 0.246 111 K C -0.231 175.780 176.600 -0.982 0.000 0.955 111 K CA -1.007 55.017 56.287 -0.438 0.000 0.817 111 K CB 2.131 34.542 32.500 -0.148 0.000 1.208 111 K HN 0.684 nan 8.250 nan 0.000 0.432 112 G N 1.200 109.639 108.800 -0.602 0.000 2.316 112 G HA2 0.287 4.247 3.960 -0.000 0.000 0.296 112 G HA3 0.287 4.247 3.960 -0.000 0.000 0.296 112 G C -2.270 172.484 174.900 -0.244 0.000 1.399 112 G CA -1.029 43.731 45.100 -0.566 0.000 0.833 112 G HN 0.595 nan 8.290 nan 0.000 0.565 113 W N -0.295 120.818 121.300 -0.311 0.000 2.882 113 W HA 0.845 5.505 4.660 -0.000 0.000 0.345 113 W C -1.528 174.965 176.519 -0.044 0.000 1.125 113 W CA -1.460 55.694 57.345 -0.318 0.000 1.167 113 W CB 1.204 30.207 29.460 -0.762 0.000 1.431 113 W HN 0.466 nan 8.180 nan 0.000 0.543 114 I N 1.823 122.605 120.570 0.353 0.000 2.619 114 I HA 0.101 4.271 4.170 -0.000 0.000 0.292 114 I C -0.935 175.472 176.117 0.484 0.000 1.100 114 I CA -0.730 60.754 61.300 0.306 0.000 1.043 114 I CB 1.854 40.053 38.000 0.332 0.000 1.239 114 I HN 0.435 nan 8.210 nan 0.000 0.420 115 D N 4.593 125.276 120.400 0.472 0.000 2.325 115 D HA 0.183 4.822 4.640 -0.000 0.000 0.251 115 D C 0.992 177.484 176.300 0.320 0.000 1.196 115 D CA -0.045 54.192 54.000 0.395 0.000 0.866 115 D CB 0.991 42.015 40.800 0.374 0.000 1.101 115 D HN 0.476 nan 8.370 nan 0.000 0.476 116 L N 3.667 125.034 121.223 0.240 0.000 2.642 116 L HA -0.108 4.232 4.340 -0.000 0.000 0.236 116 L C 1.350 178.334 176.870 0.189 0.000 1.169 116 L CA 0.703 55.632 54.840 0.149 0.000 0.851 116 L CB -0.240 41.828 42.059 0.015 0.000 0.968 116 L HN 0.640 nan 8.230 nan 0.000 0.453 117 H N -0.598 118.583 119.070 0.186 0.000 2.501 117 H HA 0.128 4.684 4.556 -0.000 0.000 0.281 117 H C 1.994 177.509 175.328 0.312 0.000 0.988 117 H CA 0.433 56.617 56.048 0.227 0.000 1.232 117 H CB 0.537 30.385 29.762 0.144 0.000 1.455 117 H HN 0.244 nan 8.280 nan 0.000 0.501 118 R N 0.570 121.329 120.500 0.432 0.000 2.127 118 R HA 0.106 4.446 4.340 -0.000 0.000 0.217 118 R C 0.782 177.287 176.300 0.342 0.000 1.074 118 R CA 0.698 57.003 56.100 0.342 0.000 0.991 118 R CB 0.455 30.904 30.300 0.248 0.000 0.895 118 R HN 0.154 nan 8.270 nan 0.000 0.450 119 L N 1.499 122.906 121.223 0.307 0.000 3.898 119 L HA -0.203 4.137 4.340 -0.000 0.000 0.407 119 L C -0.560 176.402 176.870 0.153 0.000 1.207 119 L CA 0.382 55.362 54.840 0.234 0.000 0.931 119 L CB -1.267 40.920 42.059 0.213 0.000 2.014 119 L HN 0.320 nan 8.230 nan 0.000 0.858 120 D N -0.597 119.894 120.400 0.152 0.000 2.671 120 D HA 0.754 5.393 4.640 -0.000 0.000 0.232 120 D C 0.166 176.438 176.300 -0.047 0.000 1.114 120 D CA 0.688 54.719 54.000 0.052 0.000 0.858 120 D CB 2.413 43.262 40.800 0.081 0.000 1.544 120 D HN 0.091 nan 8.370 nan 0.000 0.471 121 G N 0.897 109.514 108.800 -0.305 0.000 2.664 121 G HA2 0.607 4.566 3.960 -0.000 0.000 0.303 121 G HA3 0.607 4.566 3.960 -0.000 0.000 0.303 121 G C -1.487 172.844 174.900 -0.949 0.000 1.243 121 G CA -0.589 43.927 45.100 -0.973 0.000 0.826 121 G HN 0.449 nan 8.290 nan 0.000 0.498 122 M N 0.122 118.921 119.600 -1.335 0.000 2.284 122 M HA 0.539 5.019 4.480 -0.000 0.000 0.281 122 M C -0.312 175.641 176.300 -0.578 0.000 1.083 122 M CA -0.448 54.452 55.300 -0.666 0.000 0.965 122 M CB 2.426 34.790 32.600 -0.395 0.000 1.717 122 M HN 0.946 nan 8.290 nan 0.000 0.479 123 G N 1.345 109.962 108.800 -0.305 0.000 2.714 123 G HA2 0.887 4.847 3.960 -0.000 0.000 0.292 123 G HA3 0.887 4.847 3.960 -0.000 0.000 0.292 123 G C -1.339 173.424 174.900 -0.229 0.000 1.308 123 G CA -0.701 44.113 45.100 -0.476 0.000 0.964 123 G HN 0.913 nan 8.290 nan 0.000 0.484 124 C N -0.708 118.359 119.300 -0.388 0.000 2.994 124 C HA 0.747 5.206 4.460 -0.000 0.000 0.304 124 C C -0.171 174.746 174.990 -0.122 0.000 1.273 124 C CA -1.144 57.794 59.018 -0.133 0.000 1.537 124 C CB 0.605 28.315 27.740 -0.051 0.000 2.001 124 C HN 0.677 nan 8.230 nan 0.000 0.471 125 L N 1.633 122.926 121.223 0.116 0.000 2.290 125 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 125 L C 0.180 177.249 176.870 0.332 0.000 1.078 125 L CA 0.471 55.499 54.840 0.313 0.000 0.815 125 L CB 0.683 43.023 42.059 0.468 0.000 1.162 125 L HN 0.779 nan 8.230 nan 0.000 0.435 126 E N 4.169 124.508 120.200 0.233 0.000 2.255 126 E HA 0.166 4.515 4.350 -0.000 0.000 0.245 126 E C -0.975 175.646 176.600 0.034 0.000 0.909 126 E CA -0.718 55.744 56.400 0.104 0.000 0.747 126 E CB 0.959 30.663 29.700 0.008 0.000 1.215 126 E HN 0.350 nan 8.360 nan 0.000 0.424 127 F N 1.092 120.815 119.950 -0.379 0.000 2.495 127 F HA 0.061 4.588 4.527 -0.000 0.000 0.370 127 F C 0.466 176.134 175.800 -0.220 0.000 1.117 127 F CA -1.068 56.690 58.000 -0.402 0.000 1.060 127 F CB -0.118 38.326 39.000 -0.926 0.000 1.065 127 F HN 0.210 nan 8.300 nan 0.000 0.571 128 D N 4.145 124.477 120.400 -0.114 0.000 2.426 128 D HA -0.074 4.566 4.640 -0.000 0.000 0.261 128 D C 0.656 176.877 176.300 -0.132 0.000 1.245 128 D CA 0.296 54.219 54.000 -0.128 0.000 0.917 128 D CB 0.709 41.502 40.800 -0.011 0.000 1.123 128 D HN 0.742 nan 8.370 nan 0.000 0.508 129 E N 3.063 123.133 120.200 -0.217 0.000 2.076 129 E HA -0.143 4.206 4.350 -0.000 0.000 0.190 129 E C 1.663 178.225 176.600 -0.064 0.000 0.979 129 E CA 0.602 56.916 56.400 -0.143 0.000 0.807 129 E CB -0.074 29.509 29.700 -0.194 0.000 0.761 129 E HN 0.661 nan 8.360 nan 0.000 0.454 130 E N 1.034 121.197 120.200 -0.062 0.000 2.051 130 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 130 E C 1.868 178.464 176.600 -0.006 0.000 0.991 130 E CA 0.922 57.306 56.400 -0.028 0.000 0.799 130 E CB 0.147 29.833 29.700 -0.023 0.000 0.748 130 E HN -0.012 nan 8.360 nan 0.000 0.449 131 R N 0.288 120.788 120.500 0.001 0.000 2.075 131 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 131 R C 2.287 178.604 176.300 0.028 0.000 1.126 131 R CA 1.228 57.342 56.100 0.023 0.000 0.963 131 R CB -1.209 29.115 30.300 0.039 0.000 0.858 131 R HN 0.308 nan 8.270 nan 0.000 0.435 132 A N 0.906 123.741 122.820 0.025 0.000 1.902 132 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 132 A C 2.199 179.799 177.584 0.027 0.000 1.181 132 A CA 1.693 53.751 52.037 0.035 0.000 0.623 132 A CB -0.465 18.562 19.000 0.044 0.000 0.818 132 A HN 0.438 nan 8.150 nan 0.000 0.443 133 Q N -0.773 119.036 119.800 0.016 0.000 2.083 133 Q HA -0.230 4.109 4.340 -0.000 0.000 0.198 133 Q C 2.287 178.296 176.000 0.016 0.000 0.969 133 Q CA 1.668 57.479 55.803 0.013 0.000 0.838 133 Q CB -0.209 28.531 28.738 0.004 0.000 0.900 133 Q HN 0.807 nan 8.270 nan 0.000 0.436 134 Q N 0.164 119.974 119.800 0.016 0.000 2.020 134 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 134 Q C 1.833 177.848 176.000 0.024 0.000 0.982 134 Q CA 1.896 57.711 55.803 0.019 0.000 0.838 134 Q CB -0.034 28.716 28.738 0.021 0.000 0.899 134 Q HN 0.356 nan 8.270 nan 0.000 0.423 135 E N 0.500 120.717 120.200 0.029 0.000 2.058 135 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 135 E C 1.667 178.284 176.600 0.029 0.000 0.997 135 E CA 1.673 58.093 56.400 0.033 0.000 0.801 135 E CB -0.099 29.625 29.700 0.041 0.000 0.746 135 E HN 0.392 nan 8.360 nan 0.000 0.450 136 D N -0.613 119.804 120.400 0.028 0.000 2.133 136 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 136 D C 1.679 177.992 176.300 0.020 0.000 0.997 136 D CA 1.504 55.519 54.000 0.024 0.000 0.840 136 D CB -0.307 40.507 40.800 0.023 0.000 0.947 136 D HN 0.283 nan 8.370 nan 0.000 0.452 137 A N 0.215 123.046 122.820 0.019 0.000 1.872 137 A HA -0.082 4.237 4.320 -0.000 0.000 0.214 137 A C 2.063 179.657 177.584 0.017 0.000 1.187 137 A CA 0.760 52.806 52.037 0.016 0.000 0.614 137 A CB -0.696 18.312 19.000 0.014 0.000 0.826 137 A HN 0.261 nan 8.150 nan 0.000 0.442 138 L N -0.367 120.867 121.223 0.019 0.000 2.265 138 L HA 0.159 4.499 4.340 -0.000 0.000 0.215 138 L C 1.290 178.171 176.870 0.019 0.000 1.117 138 L CA 0.961 55.812 54.840 0.019 0.000 0.782 138 L CB -0.858 41.214 42.059 0.021 0.000 0.914 138 L HN 0.339 nan 8.230 nan 0.000 0.441 139 A N -0.163 122.670 122.820 0.021 0.000 2.327 139 A HA 0.622 4.942 4.320 -0.000 0.000 0.283 139 A C -0.318 177.277 177.584 0.018 0.000 1.127 139 A CA -0.180 51.869 52.037 0.020 0.000 0.810 139 A CB 0.473 19.487 19.000 0.024 0.000 1.066 139 A HN 0.535 nan 8.150 nan 0.000 0.492 140 Q N 0.000 119.810 119.800 0.016 0.000 2.315 140 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 140 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 140 Q CB 0.000 28.745 28.738 0.013 0.000 1.108 140 Q HN 0.000 nan 8.270 nan 0.000 0.481