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 1z2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAIRKKLVI VGDGACGKTC LLIVNSKDQF PEVYVPTVFE NYIADIEVDG DATA SEQUENCE KQVELALWDT AGQEDYDRLR PLSYPDTDVI LMCFSIDSPD SLENIPEKWT DATA SEQUENCE PEVKHFCPNV PIILVGNKKD LRQDEHTRRE LAKMKQEPVR SEEGRDMANR DATA SEQUENCE ISAFGYLECS AKTKEGVREV FEMATRAGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 2.663 125.488 122.820 0.007 0.000 2.958 2 A HA 0.600 4.920 4.320 0.000 0.000 0.247 2 A C 0.985 178.575 177.584 0.010 0.000 1.679 2 A CA 0.521 52.564 52.037 0.009 0.000 1.345 2 A CB -0.741 18.265 19.000 0.009 0.000 1.013 2 A HN 0.883 nan 8.150 nan 0.000 0.641 3 A N 0.864 123.690 122.820 0.010 0.000 2.507 3 A HA 0.403 4.723 4.320 0.000 0.000 0.235 3 A C 0.477 178.070 177.584 0.014 0.000 1.070 3 A CA -0.019 52.024 52.037 0.011 0.000 0.768 3 A CB -0.000 19.005 19.000 0.009 0.000 1.011 3 A HN 0.480 nan 8.150 nan 0.000 0.502 4 I N 1.347 121.926 120.570 0.015 0.000 2.441 4 I HA 0.280 4.450 4.170 0.000 0.000 0.287 4 I C 0.856 176.986 176.117 0.021 0.000 1.049 4 I CA 0.527 61.837 61.300 0.018 0.000 1.381 4 I CB 0.540 38.549 38.000 0.016 0.000 1.409 4 I HN 0.724 nan 8.210 nan 0.000 0.523 5 R N 5.752 126.268 120.500 0.026 0.000 2.513 5 R HA 0.432 4.772 4.340 0.000 0.000 0.301 5 R C -1.041 175.283 176.300 0.039 0.000 0.968 5 R CA -0.715 55.407 56.100 0.035 0.000 0.872 5 R CB 1.427 31.752 30.300 0.042 0.000 1.177 5 R HN 0.459 nan 8.270 nan 0.000 0.444 6 K N 3.084 123.510 120.400 0.044 0.000 2.318 6 K HA 0.269 4.589 4.320 0.000 0.000 0.249 6 K C -0.913 175.721 176.600 0.058 0.000 0.942 6 K CA -0.837 55.473 56.287 0.038 0.000 0.808 6 K CB 2.237 34.751 32.500 0.023 0.000 1.189 6 K HN 0.465 nan 8.250 nan 0.000 0.428 7 K N 2.484 122.902 120.400 0.030 0.000 2.276 7 K HA 0.191 4.511 4.320 0.000 0.000 0.285 7 K C -0.740 175.868 176.600 0.014 0.000 1.062 7 K CA -0.612 55.687 56.287 0.019 0.000 0.918 7 K CB 0.457 32.879 32.500 -0.131 0.000 1.055 7 K HN 0.263 nan 8.250 nan 0.000 0.477 8 L N 6.129 127.407 121.223 0.092 0.000 2.316 8 L HA 0.381 4.721 4.340 0.000 0.000 0.280 8 L C -1.436 175.504 176.870 0.118 0.000 1.006 8 L CA -0.630 54.266 54.840 0.092 0.000 0.836 8 L CB 1.274 43.419 42.059 0.142 0.000 1.221 8 L HN 0.334 nan 8.230 nan 0.000 0.418 9 V N 6.608 126.553 119.914 0.052 0.000 2.481 9 V HA 0.486 4.606 4.120 0.000 0.000 0.286 9 V C 0.184 176.321 176.094 0.072 0.000 1.042 9 V CA -0.523 61.820 62.300 0.071 0.000 0.928 9 V CB 1.744 33.578 31.823 0.018 0.000 0.986 9 V HN 0.785 nan 8.190 nan 0.000 0.462 10 I N 6.392 126.995 120.570 0.054 0.000 2.433 10 I HA 0.781 4.951 4.170 0.000 0.000 0.292 10 I C -0.752 175.332 176.117 -0.056 0.000 1.001 10 I CA -0.531 60.775 61.300 0.009 0.000 1.119 10 I CB 1.656 39.671 38.000 0.025 0.000 1.289 10 I HN 0.579 nan 8.210 nan 0.000 0.438 11 V N 3.701 123.533 119.914 -0.137 0.000 3.130 11 V HA 1.114 5.234 4.120 0.000 0.000 0.310 11 V C -0.404 175.247 176.094 -0.739 0.000 1.158 11 V CA 0.012 62.093 62.300 -0.366 0.000 1.029 11 V CB 1.254 32.930 31.823 -0.246 0.000 1.057 11 V HN 1.140 nan 8.190 nan 0.000 0.436 12 G N 0.570 108.548 108.800 -1.370 0.000 2.339 12 G HA2 0.356 4.316 3.960 0.000 0.000 0.302 12 G HA3 0.356 4.316 3.960 0.000 0.000 0.302 12 G C -1.840 172.757 174.900 -0.505 0.000 1.425 12 G CA -0.682 43.662 45.100 -1.260 0.000 0.899 12 G HN 0.913 nan 8.290 nan 0.000 0.619 13 D N 0.243 120.662 120.400 0.031 0.000 2.488 13 D HA 0.422 5.062 4.640 0.000 0.000 0.238 13 D C 1.370 177.788 176.300 0.197 0.000 1.138 13 D CA 1.308 55.518 54.000 0.350 0.000 0.873 13 D CB 0.794 41.793 40.800 0.332 0.000 1.183 13 D HN 0.836 nan 8.370 nan 0.000 0.458 14 G N 1.154 110.107 108.800 0.255 0.000 2.138 14 G HA2 0.274 4.234 3.960 0.000 0.000 0.244 14 G HA3 0.274 4.234 3.960 0.000 0.000 0.244 14 G C 0.906 175.883 174.900 0.129 0.000 1.166 14 G CA 0.295 45.524 45.100 0.215 0.000 0.902 14 G HN 0.971 nan 8.290 nan 0.000 0.460 15 A N 0.392 123.249 122.820 0.061 0.000 3.250 15 A HA -0.273 4.047 4.320 0.000 0.000 0.256 15 A C 1.894 179.401 177.584 -0.128 0.000 1.231 15 A CA 1.707 53.635 52.037 -0.183 0.000 1.193 15 A CB -2.229 16.597 19.000 -0.291 0.000 1.149 15 A HN 2.415 nan 8.150 nan 0.000 0.930 16 C N -1.274 118.003 119.300 -0.039 0.000 2.573 16 C HA 0.541 5.001 4.460 0.000 0.000 0.273 16 C C 2.002 176.956 174.990 -0.060 0.000 1.346 16 C CA 0.530 59.526 59.018 -0.035 0.000 1.702 16 C CB -1.235 26.509 27.740 0.006 0.000 1.751 16 C HN 2.622 nan 8.230 nan 0.000 0.583 17 G N 1.112 109.872 108.800 -0.067 0.000 2.142 17 G HA2 -0.235 3.725 3.960 0.000 0.000 0.225 17 G HA3 -0.235 3.725 3.960 0.000 0.000 0.225 17 G C 0.746 175.629 174.900 -0.028 0.000 1.015 17 G CA 0.412 45.481 45.100 -0.052 0.000 0.716 17 G HN 0.604 nan 8.290 nan 0.000 0.508 18 K N -0.507 119.879 120.400 -0.023 0.000 2.020 18 K HA -0.128 4.192 4.320 0.000 0.000 0.212 18 K C 2.628 179.249 176.600 0.036 0.000 1.050 18 K CA 2.123 58.404 56.287 -0.008 0.000 0.929 18 K CB -0.343 32.141 32.500 -0.028 0.000 0.714 18 K HN 0.391 nan 8.250 nan 0.000 0.443 19 T N 0.766 115.345 114.554 0.043 0.000 2.821 19 T HA -0.147 4.203 4.350 0.000 0.000 0.267 19 T C 2.184 176.894 174.700 0.017 0.000 1.046 19 T CA 1.194 63.333 62.100 0.065 0.000 1.139 19 T CB -0.458 68.452 68.868 0.071 0.000 0.871 19 T HN 0.300 nan 8.240 nan 0.000 0.454 20 C N 1.078 120.357 119.300 -0.035 0.000 2.429 20 C HA 0.028 4.488 4.460 0.000 0.000 0.277 20 C C 2.600 177.595 174.990 0.009 0.000 1.262 20 C CA 0.084 59.047 59.018 -0.092 0.000 1.733 20 C CB -1.385 26.249 27.740 -0.176 0.000 2.010 20 C HN 0.461 nan 8.230 nan 0.000 0.483 21 L N 0.769 122.029 121.223 0.063 0.000 1.990 21 L HA -0.154 4.186 4.340 0.000 0.000 0.213 21 L C 2.275 179.258 176.870 0.188 0.000 1.072 21 L CA 2.033 56.958 54.840 0.141 0.000 0.755 21 L CB -1.137 40.998 42.059 0.128 0.000 0.889 21 L HN 0.145 nan 8.230 nan 0.000 0.432 22 L N -0.623 120.701 121.223 0.169 0.000 2.012 22 L HA -0.239 4.101 4.340 0.000 0.000 0.210 22 L C 2.505 179.303 176.870 -0.120 0.000 1.073 22 L CA 1.589 56.484 54.840 0.093 0.000 0.748 22 L CB -1.048 41.132 42.059 0.202 0.000 0.891 22 L HN 0.274 nan 8.230 nan 0.000 0.431 23 I N -1.461 119.024 120.570 -0.141 0.000 2.439 23 I HA -0.166 4.004 4.170 0.000 0.000 0.251 23 I C 2.489 178.516 176.117 -0.151 0.000 1.139 23 I CA 0.863 62.019 61.300 -0.240 0.000 1.438 23 I CB -0.699 37.168 38.000 -0.222 0.000 1.085 23 I HN 0.041 nan 8.210 nan 0.000 0.427 24 V N 0.810 120.687 119.914 -0.062 0.000 2.453 24 V HA -0.234 3.886 4.120 0.000 0.000 0.247 24 V C 2.105 178.166 176.094 -0.055 0.000 1.048 24 V CA 1.632 63.925 62.300 -0.011 0.000 1.049 24 V CB -0.763 31.107 31.823 0.079 0.000 0.672 24 V HN 0.396 nan 8.190 nan 0.000 0.457 25 N N -0.822 117.815 118.700 -0.105 0.000 2.205 25 N HA -0.141 4.599 4.740 0.000 0.000 0.186 25 N C 1.868 177.257 175.510 -0.202 0.000 1.015 25 N CA 1.741 54.669 53.050 -0.202 0.000 0.862 25 N CB 0.031 38.209 38.487 -0.515 0.000 0.986 25 N HN 0.378 nan 8.380 nan 0.000 0.429 26 S N -0.701 114.874 115.700 -0.208 0.000 2.650 26 S HA 0.174 4.644 4.470 0.000 0.000 0.182 26 S C 1.481 175.990 174.600 -0.152 0.000 0.832 26 S CA 0.093 58.174 58.200 -0.199 0.000 0.860 26 S CB -0.003 63.041 63.200 -0.261 0.000 0.818 26 S HN 0.108 nan 8.310 nan 0.000 0.600 27 K N 0.402 120.702 120.400 -0.166 0.000 2.103 27 K HA -0.037 4.283 4.320 0.000 0.000 0.204 27 K C -0.691 175.859 176.600 -0.083 0.000 1.052 27 K CA 1.290 57.504 56.287 -0.122 0.000 0.945 27 K CB 0.041 32.459 32.500 -0.135 0.000 0.722 27 K HN 0.248 nan 8.250 nan 0.000 0.443 28 D N 0.508 120.863 120.400 -0.076 0.000 2.832 28 D HA -0.116 4.524 4.640 0.000 0.000 0.235 28 D C -1.057 175.237 176.300 -0.010 0.000 1.081 28 D CA 0.738 54.716 54.000 -0.036 0.000 0.744 28 D CB -1.378 39.401 40.800 -0.034 0.000 1.086 28 D HN 0.265 nan 8.370 nan 0.000 0.438 29 Q N -0.373 119.425 119.800 -0.004 0.000 2.271 29 Q HA 0.480 4.820 4.340 0.000 0.000 0.268 29 Q C -0.916 175.127 176.000 0.072 0.000 1.021 29 Q CA -0.787 55.038 55.803 0.035 0.000 0.802 29 Q CB 1.913 30.654 28.738 0.004 0.000 1.282 29 Q HN 0.218 nan 8.270 nan 0.000 0.431 30 F N 5.221 125.152 119.950 -0.031 0.000 2.472 30 F HA 0.370 4.897 4.527 0.000 0.000 0.364 30 F C -1.856 173.936 175.800 -0.012 0.000 1.090 30 F CA -1.643 56.344 58.000 -0.022 0.000 1.188 30 F CB 0.784 39.774 39.000 -0.017 0.000 1.105 30 F HN 0.312 nan 8.300 nan 0.000 0.536 31 P HA 0.209 nan 4.420 nan 0.000 0.287 31 P C -0.467 176.722 177.300 -0.184 0.000 1.281 31 P CA -0.288 62.694 63.100 -0.196 0.000 0.781 31 P CB 1.395 32.985 31.700 -0.183 0.000 0.903 32 E N 1.699 121.912 120.200 0.021 0.000 2.047 32 E HA -0.090 4.260 4.350 0.000 0.000 0.191 32 E C 1.178 177.810 176.600 0.055 0.000 0.987 32 E CA 0.632 57.089 56.400 0.095 0.000 0.799 32 E CB -1.278 28.481 29.700 0.099 0.000 0.752 32 E HN 0.428 nan 8.360 nan 0.000 0.449 33 V N -0.833 119.100 119.914 0.031 0.000 4.052 33 V HA -0.116 4.005 4.120 0.000 0.000 0.299 33 V C -0.100 176.060 176.094 0.111 0.000 1.079 33 V CA -0.015 62.315 62.300 0.049 0.000 1.167 33 V CB -0.075 31.756 31.823 0.014 0.000 1.153 33 V HN 0.328 nan 8.190 nan 0.000 0.479 34 Y N -0.152 120.128 120.300 -0.033 0.000 2.301 34 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 34 Y C -1.053 174.839 175.900 -0.014 0.000 1.158 34 Y CA -1.371 56.709 58.100 -0.034 0.000 1.266 34 Y CB 0.823 39.275 38.460 -0.013 0.000 1.153 34 Y HN 0.553 nan 8.280 nan 0.000 0.453 35 V N 8.123 127.902 119.914 -0.224 0.000 2.350 35 V HA 0.440 4.560 4.120 0.000 0.000 0.276 35 V C -1.968 173.911 176.094 -0.357 0.000 1.028 35 V CA -1.642 60.463 62.300 -0.325 0.000 0.860 35 V CB 1.161 32.900 31.823 -0.140 0.000 0.990 35 V HN 0.649 nan 8.190 nan 0.000 0.453 36 P HA 0.125 nan 4.420 nan 0.000 0.266 36 P C 0.089 177.338 177.300 -0.084 0.000 1.215 36 P CA 0.031 62.988 63.100 -0.238 0.000 0.763 36 P CB 0.265 31.848 31.700 -0.195 0.000 0.806 37 T N -0.146 114.395 114.554 -0.021 0.000 2.884 37 T HA 0.206 4.556 4.350 0.000 0.000 0.298 37 T C 1.530 176.145 174.700 -0.142 0.000 0.998 37 T CA -0.628 61.434 62.100 -0.062 0.000 1.124 37 T CB 0.940 69.783 68.868 -0.042 0.000 0.931 37 T HN 0.295 nan 8.240 nan 0.000 0.531 38 V N -0.131 119.658 119.914 -0.209 0.000 2.436 38 V HA 0.491 4.611 4.120 0.000 0.000 0.240 38 V C 0.246 176.261 176.094 -0.131 0.000 1.040 38 V CA 0.248 62.310 62.300 -0.397 0.000 1.052 38 V CB -0.755 30.798 31.823 -0.449 0.000 0.707 38 V HN 0.828 nan 8.190 nan 0.000 0.469 39 F N 0.281 120.082 119.950 -0.249 0.000 2.767 39 F HA 0.682 5.209 4.527 0.000 0.000 0.341 39 F C -1.399 174.259 175.800 -0.237 0.000 1.192 39 F CA -0.371 57.500 58.000 -0.215 0.000 1.127 39 F CB 1.203 40.089 39.000 -0.190 0.000 1.388 39 F HN 0.058 nan 8.300 nan 0.000 0.574 40 E N 3.592 123.377 120.200 -0.691 0.000 2.352 40 E HA 0.352 4.702 4.350 0.000 0.000 0.280 40 E C -1.838 174.162 176.600 -1.000 0.000 0.930 40 E CA -0.832 55.151 56.400 -0.695 0.000 0.765 40 E CB 2.312 31.700 29.700 -0.520 0.000 1.219 40 E HN 0.713 nan 8.360 nan 0.000 0.434 41 N N 0.388 118.482 118.700 -1.009 0.000 2.397 41 N HA 0.469 5.209 4.740 0.000 0.000 0.291 41 N C -1.387 173.658 175.510 -0.776 0.000 1.065 41 N CA -0.613 51.808 53.050 -1.048 0.000 0.884 41 N CB 0.871 38.615 38.487 -1.238 0.000 1.551 41 N HN 0.121 nan 8.380 nan 0.000 0.487 42 Y N 0.720 120.860 120.300 -0.266 0.000 2.488 42 Y HA 0.593 5.143 4.550 0.000 0.000 0.325 42 Y C 0.217 176.030 175.900 -0.145 0.000 1.204 42 Y CA -1.327 56.663 58.100 -0.184 0.000 1.229 42 Y CB 1.138 39.509 38.460 -0.149 0.000 1.274 42 Y HN 0.412 nan 8.280 nan 0.000 0.493 43 I N 1.651 122.252 120.570 0.051 0.000 2.406 43 I HA 0.628 4.798 4.170 0.000 0.000 0.290 43 I C -0.359 175.748 176.117 -0.016 0.000 0.999 43 I CA -0.644 60.661 61.300 0.008 0.000 1.124 43 I CB 1.256 39.252 38.000 -0.008 0.000 1.289 43 I HN 0.825 nan 8.210 nan 0.000 0.441 44 A N 5.106 127.905 122.820 -0.035 0.000 2.282 44 A HA 0.779 5.099 4.320 0.000 0.000 0.324 44 A C -1.383 176.168 177.584 -0.056 0.000 1.119 44 A CA -0.509 51.478 52.037 -0.084 0.000 0.880 44 A CB 1.113 20.013 19.000 -0.166 0.000 1.294 44 A HN 0.660 nan 8.150 nan 0.000 0.493 45 D N -0.972 119.388 120.400 -0.066 0.000 2.879 45 D HA 0.614 5.254 4.640 0.000 0.000 0.236 45 D C -1.289 174.985 176.300 -0.044 0.000 1.171 45 D CA 0.057 54.032 54.000 -0.040 0.000 0.868 45 D CB 2.178 42.959 40.800 -0.032 0.000 1.598 45 D HN 0.436 nan 8.370 nan 0.000 0.497 46 I N 0.617 121.175 120.570 -0.020 0.000 2.827 46 I HA 0.338 4.508 4.170 0.000 0.000 0.298 46 I C -1.408 174.713 176.117 0.007 0.000 1.235 46 I CA -0.662 60.634 61.300 -0.007 0.000 1.021 46 I CB 2.083 40.089 38.000 0.010 0.000 1.259 46 I HN 0.111 nan 8.210 nan 0.000 0.427 47 E N 5.071 125.277 120.200 0.011 0.000 2.283 47 E HA 0.549 4.899 4.350 0.000 0.000 0.278 47 E C -1.184 175.428 176.600 0.021 0.000 1.027 47 E CA -0.364 56.044 56.400 0.013 0.000 0.843 47 E CB 1.878 31.585 29.700 0.011 0.000 1.062 47 E HN 0.368 nan 8.360 nan 0.000 0.401 48 V N 3.956 123.882 119.914 0.019 0.000 2.559 48 V HA 0.046 4.167 4.120 0.000 0.000 0.289 48 V C -1.232 174.873 176.094 0.019 0.000 1.036 48 V CA -0.897 61.416 62.300 0.022 0.000 0.887 48 V CB 1.275 33.112 31.823 0.023 0.000 1.022 48 V HN 0.744 nan 8.190 nan 0.000 0.442 49 D N 4.396 124.808 120.400 0.019 0.000 2.904 49 D HA -0.176 4.464 4.640 0.000 0.000 0.231 49 D C 1.242 177.551 176.300 0.015 0.000 1.185 49 D CA 1.620 55.631 54.000 0.018 0.000 0.783 49 D CB -0.977 39.835 40.800 0.021 0.000 0.961 49 D HN 1.462 nan 8.370 nan 0.000 0.409 50 G N -0.175 108.633 108.800 0.012 0.000 2.179 50 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 50 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 50 G C 0.267 175.173 174.900 0.009 0.000 0.977 50 G CA 0.694 45.800 45.100 0.010 0.000 0.641 50 G HN 0.565 nan 8.290 nan 0.000 0.533 51 K N 0.127 120.534 120.400 0.011 0.000 2.270 51 K HA 0.513 4.833 4.320 0.000 0.000 0.255 51 K C -0.208 176.397 176.600 0.008 0.000 0.936 51 K CA -0.587 55.706 56.287 0.010 0.000 0.809 51 K CB 1.734 34.241 32.500 0.012 0.000 1.131 51 K HN 0.192 nan 8.250 nan 0.000 0.427 52 Q N 2.620 122.423 119.800 0.006 0.000 2.331 52 Q HA 0.339 4.679 4.340 0.000 0.000 0.257 52 Q C -1.455 174.549 176.000 0.006 0.000 0.957 52 Q CA -0.538 55.267 55.803 0.004 0.000 0.923 52 Q CB 1.399 30.137 28.738 0.001 0.000 1.212 52 Q HN 0.396 nan 8.270 nan 0.000 0.443 53 V N 4.129 124.047 119.914 0.007 0.000 2.445 53 V HA 0.347 4.467 4.120 0.000 0.000 0.283 53 V C -0.867 175.234 176.094 0.011 0.000 1.014 53 V CA -0.575 61.732 62.300 0.011 0.000 0.852 53 V CB 1.557 33.389 31.823 0.015 0.000 1.021 53 V HN 0.877 nan 8.190 nan 0.000 0.435 54 E N 4.452 124.659 120.200 0.012 0.000 2.481 54 E HA 0.189 4.539 4.350 0.000 0.000 0.263 54 E C -0.888 175.727 176.600 0.026 0.000 0.992 54 E CA 0.159 56.566 56.400 0.013 0.000 0.938 54 E CB 1.050 30.759 29.700 0.015 0.000 0.933 54 E HN 0.529 nan 8.360 nan 0.000 0.453 55 L N 2.481 123.720 121.223 0.025 0.000 2.406 55 L HA 0.340 4.680 4.340 0.000 0.000 0.270 55 L C -0.927 175.985 176.870 0.071 0.000 0.982 55 L CA -0.301 54.569 54.840 0.050 0.000 0.843 55 L CB 1.422 43.509 42.059 0.046 0.000 1.225 55 L HN 0.565 nan 8.230 nan 0.000 0.412 56 A N 6.294 129.184 122.820 0.116 0.000 2.415 56 A HA 0.562 4.882 4.320 0.000 0.000 0.309 56 A C -0.497 177.246 177.584 0.265 0.000 1.356 56 A CA -0.214 51.924 52.037 0.169 0.000 0.998 56 A CB -0.448 18.703 19.000 0.252 0.000 1.145 56 A HN 0.666 nan 8.150 nan 0.000 0.545 57 L N 2.692 124.000 121.223 0.142 0.000 2.264 57 L HA 0.356 4.696 4.340 0.000 0.000 0.289 57 L C -0.968 175.916 176.870 0.022 0.000 1.044 57 L CA -0.250 54.681 54.840 0.152 0.000 0.807 57 L CB 0.891 43.032 42.059 0.137 0.000 1.192 57 L HN 0.727 nan 8.230 nan 0.000 0.425 58 W N 2.831 124.040 121.300 -0.152 0.000 2.318 58 W HA 0.305 4.965 4.660 0.000 0.000 0.315 58 W C -0.065 176.297 176.519 -0.261 0.000 1.033 58 W CA -0.614 56.568 57.345 -0.271 0.000 1.275 58 W CB 1.125 30.453 29.460 -0.220 0.000 1.250 58 W HN 0.295 nan 8.180 nan 0.000 0.421 59 D N 2.088 122.347 120.400 -0.235 0.000 2.175 59 D HA 0.511 5.151 4.640 0.000 0.000 0.248 59 D C -0.177 176.013 176.300 -0.184 0.000 1.047 59 D CA -0.010 53.882 54.000 -0.180 0.000 0.883 59 D CB 1.350 42.002 40.800 -0.247 0.000 1.180 59 D HN 0.261 nan 8.370 nan 0.000 0.438 60 T N -0.243 114.254 114.554 -0.095 0.000 2.907 60 T HA 0.756 5.106 4.350 0.000 0.000 0.292 60 T C -0.155 174.537 174.700 -0.013 0.000 1.043 60 T CA -1.033 61.033 62.100 -0.057 0.000 1.003 60 T CB 1.411 70.254 68.868 -0.042 0.000 1.084 60 T HN 0.418 nan 8.240 nan 0.000 0.483 61 A N 0.896 123.722 122.820 0.009 0.000 2.488 61 A HA 0.556 4.876 4.320 0.000 0.000 0.249 61 A C 1.495 179.202 177.584 0.206 0.000 1.083 61 A CA -0.004 52.075 52.037 0.070 0.000 0.768 61 A CB -0.404 18.596 19.000 -0.000 0.000 1.017 61 A HN 1.249 nan 8.150 nan 0.000 0.496 62 G N 1.342 110.275 108.800 0.221 0.000 2.551 62 G HA2 0.048 4.008 3.960 0.000 0.000 0.216 62 G HA3 0.048 4.008 3.960 0.000 0.000 0.216 62 G C 0.630 175.775 174.900 0.410 0.000 1.137 62 G CA 0.009 45.293 45.100 0.306 0.000 0.798 62 G HN 0.832 nan 8.290 nan 0.000 0.536 63 Q N 0.363 120.374 119.800 0.351 0.000 2.330 63 Q HA 0.130 4.470 4.340 0.000 0.000 0.279 63 Q C 0.775 176.918 176.000 0.240 0.000 1.024 63 Q CA -0.116 55.860 55.803 0.288 0.000 0.900 63 Q CB 1.352 30.256 28.738 0.277 0.000 1.221 63 Q HN 0.371 nan 8.270 nan 0.000 0.396 64 E N 2.002 122.285 120.200 0.138 0.000 2.108 64 E HA -0.272 4.078 4.350 0.000 0.000 0.203 64 E C 0.590 177.196 176.600 0.010 0.000 1.022 64 E CA 2.083 58.514 56.400 0.052 0.000 0.823 64 E CB 0.138 29.845 29.700 0.011 0.000 0.744 64 E HN 0.632 nan 8.360 nan 0.000 0.456 65 D N -1.050 119.308 120.400 -0.070 0.000 2.411 65 D HA -0.167 4.473 4.640 0.000 0.000 0.226 65 D C 0.156 176.269 176.300 -0.311 0.000 0.988 65 D CA 0.819 54.687 54.000 -0.221 0.000 0.938 65 D CB -0.138 40.453 40.800 -0.349 0.000 0.883 65 D HN 0.373 nan 8.370 nan 0.000 0.525 66 Y N 0.267 120.602 120.300 0.059 0.000 2.720 66 Y HA 0.181 4.731 4.550 0.000 0.000 0.277 66 Y C 1.065 177.001 175.900 0.060 0.000 1.144 66 Y CA -0.725 57.410 58.100 0.059 0.000 1.221 66 Y CB 0.399 38.905 38.460 0.076 0.000 1.163 66 Y HN -0.163 nan 8.280 nan 0.000 0.537 67 D N 0.100 120.580 120.400 0.135 0.000 2.149 67 D HA -0.076 4.564 4.640 0.000 0.000 0.201 67 D C 1.800 178.153 176.300 0.090 0.000 0.972 67 D CA 1.108 55.170 54.000 0.104 0.000 0.835 67 D CB 0.174 41.002 40.800 0.047 0.000 0.966 67 D HN 0.358 nan 8.370 nan 0.000 0.476 68 R N -0.005 120.543 120.500 0.079 0.000 2.193 68 R HA 0.016 4.356 4.340 0.000 0.000 0.213 68 R C 2.085 178.422 176.300 0.061 0.000 1.055 68 R CA 0.116 56.257 56.100 0.068 0.000 0.995 68 R CB -0.065 30.268 30.300 0.055 0.000 0.893 68 R HN 0.101 nan 8.270 nan 0.000 0.459 69 L N 0.837 122.118 121.223 0.097 0.000 2.109 69 L HA -0.038 4.302 4.340 0.000 0.000 0.207 69 L C 2.238 179.127 176.870 0.031 0.000 1.086 69 L CA 1.618 56.501 54.840 0.072 0.000 0.760 69 L CB -0.233 41.908 42.059 0.138 0.000 0.910 69 L HN -0.073 nan 8.230 nan 0.000 0.437 70 R N -0.326 120.193 120.500 0.033 0.000 2.096 70 R HA -0.085 4.256 4.340 0.000 0.000 0.235 70 R C -0.719 175.414 176.300 -0.278 0.000 1.127 70 R CA 1.513 57.568 56.100 -0.074 0.000 0.968 70 R CB -1.081 29.218 30.300 -0.003 0.000 0.861 70 R HN 0.357 nan 8.270 nan 0.000 0.440 71 P HA -0.086 nan 4.420 nan 0.000 0.234 71 P C 0.550 177.801 177.300 -0.081 0.000 1.167 71 P CA 0.617 63.578 63.100 -0.232 0.000 0.763 71 P CB 0.088 31.551 31.700 -0.394 0.000 0.835 72 L N -1.006 120.195 121.223 -0.036 0.000 2.261 72 L HA -0.134 4.206 4.340 0.000 0.000 0.216 72 L C 2.014 178.974 176.870 0.149 0.000 1.114 72 L CA 1.881 56.760 54.840 0.064 0.000 0.777 72 L CB -1.183 40.902 42.059 0.044 0.000 0.910 72 L HN -0.057 nan 8.230 nan 0.000 0.440 73 S N -2.684 113.021 115.700 0.008 0.000 2.492 73 S HA 0.028 4.498 4.470 0.000 0.000 0.218 73 S C 1.596 175.981 174.600 -0.358 0.000 1.016 73 S CA -0.016 58.165 58.200 -0.031 0.000 0.916 73 S CB -0.118 63.069 63.200 -0.022 0.000 0.791 73 S HN 0.337 nan 8.310 nan 0.000 0.513 74 Y N 1.715 121.934 120.300 -0.135 0.000 2.373 74 Y HA 0.091 4.641 4.550 0.000 0.000 0.293 74 Y C -0.714 175.086 175.900 -0.167 0.000 1.129 74 Y CA -0.371 57.640 58.100 -0.148 0.000 1.226 74 Y CB -2.188 36.244 38.460 -0.047 0.000 1.000 74 Y HN 0.202 nan 8.280 nan 0.000 0.549 75 P HA -0.230 nan 4.420 nan 0.000 0.224 75 P C -0.215 177.057 177.300 -0.046 0.000 1.153 75 P CA 2.433 65.528 63.100 -0.009 0.000 0.947 75 P CB -0.045 31.636 31.700 -0.032 0.000 0.790 76 D N -2.863 117.455 120.400 -0.136 0.000 2.861 76 D HA 0.142 4.782 4.640 0.000 0.000 0.357 76 D C -0.646 175.576 176.300 -0.130 0.000 1.250 76 D CA -0.135 53.808 54.000 -0.095 0.000 0.802 76 D CB -0.219 40.543 40.800 -0.064 0.000 1.141 76 D HN -0.080 nan 8.370 nan 0.000 0.489 77 T N 0.167 114.650 114.554 -0.118 0.000 2.919 77 T HA 0.049 4.399 4.350 0.000 0.000 0.302 77 T C 0.829 175.497 174.700 -0.054 0.000 1.031 77 T CA -0.069 61.962 62.100 -0.113 0.000 1.127 77 T CB 1.208 70.047 68.868 -0.049 0.000 0.952 77 T HN 0.131 nan 8.240 nan 0.000 0.540 78 D N 0.618 120.991 120.400 -0.045 0.000 2.388 78 D HA 0.191 4.831 4.640 0.000 0.000 0.208 78 D C 0.242 176.530 176.300 -0.019 0.000 1.035 78 D CA 0.515 54.502 54.000 -0.022 0.000 0.875 78 D CB 0.784 41.574 40.800 -0.016 0.000 0.984 78 D HN 0.297 nan 8.370 nan 0.000 0.508 79 V N 0.975 120.878 119.914 -0.018 0.000 2.903 79 V HA 0.283 4.403 4.120 0.000 0.000 0.289 79 V C -1.769 174.324 176.094 -0.001 0.000 1.355 79 V CA -0.771 61.516 62.300 -0.022 0.000 0.953 79 V CB 1.781 33.563 31.823 -0.069 0.000 1.102 79 V HN -0.209 nan 8.190 nan 0.000 0.435 80 I N 6.266 126.845 120.570 0.016 0.000 2.499 80 I HA 0.493 4.663 4.170 0.000 0.000 0.296 80 I C -0.151 175.970 176.117 0.007 0.000 0.992 80 I CA -0.162 61.160 61.300 0.037 0.000 1.297 80 I CB 1.620 39.667 38.000 0.078 0.000 1.410 80 I HN 0.547 nan 8.210 nan 0.000 0.507 81 L N 6.656 127.878 121.223 -0.002 0.000 2.280 81 L HA 0.512 4.852 4.340 0.000 0.000 0.287 81 L C -0.474 176.382 176.870 -0.023 0.000 1.023 81 L CA -0.284 54.532 54.840 -0.039 0.000 0.819 81 L CB 1.123 43.127 42.059 -0.092 0.000 1.212 81 L HN 0.544 nan 8.230 nan 0.000 0.420 82 M N 3.454 123.058 119.600 0.007 0.000 2.227 82 M HA 0.451 4.931 4.480 0.000 0.000 0.335 82 M C -1.265 175.066 176.300 0.051 0.000 1.053 82 M CA -0.194 55.110 55.300 0.007 0.000 0.973 82 M CB 1.367 34.013 32.600 0.078 0.000 1.623 82 M HN 0.631 nan 8.290 nan 0.000 0.434 83 C N 4.646 123.934 119.300 -0.020 0.000 2.562 83 C HA 0.882 5.342 4.460 0.000 0.000 0.332 83 C C -0.848 174.257 174.990 0.192 0.000 1.201 83 C CA -0.568 58.476 59.018 0.044 0.000 1.803 83 C CB 1.451 29.142 27.740 -0.083 0.000 2.328 83 C HN 0.848 nan 8.230 nan 0.000 0.500 84 F N -0.402 119.541 119.950 -0.010 0.000 2.668 84 F HA 0.705 5.232 4.527 0.000 0.000 0.309 84 F C -0.461 175.356 175.800 0.028 0.000 1.117 84 F CA -0.977 57.039 58.000 0.027 0.000 0.951 84 F CB 0.739 39.783 39.000 0.075 0.000 1.323 84 F HN 0.417 nan 8.300 nan 0.000 0.451 85 S N 1.437 117.164 115.700 0.046 0.000 2.537 85 S HA 0.462 4.932 4.470 0.000 0.000 0.275 85 S C 0.896 175.493 174.600 -0.005 0.000 1.272 85 S CA -0.586 57.579 58.200 -0.057 0.000 1.050 85 S CB 0.435 63.640 63.200 0.008 0.000 0.961 85 S HN 0.705 nan 8.310 nan 0.000 0.496 86 I N 2.579 123.091 120.570 -0.098 0.000 2.546 86 I HA -0.077 4.094 4.170 0.000 0.000 0.255 86 I C 1.640 177.791 176.117 0.057 0.000 1.163 86 I CA 0.890 62.193 61.300 0.004 0.000 1.457 86 I CB -0.132 37.840 38.000 -0.048 0.000 1.092 86 I HN 0.724 nan 8.210 nan 0.000 0.434 87 D N -0.555 119.863 120.400 0.030 0.000 2.324 87 D HA -0.048 4.592 4.640 0.000 0.000 0.235 87 D C 0.567 176.897 176.300 0.051 0.000 1.095 87 D CA 0.259 54.278 54.000 0.032 0.000 0.871 87 D CB 0.126 40.935 40.800 0.015 0.000 0.906 87 D HN 0.035 nan 8.370 nan 0.000 0.522 88 S N 0.184 115.939 115.700 0.091 0.000 2.496 88 S HA 0.377 4.847 4.470 0.000 0.000 0.221 88 S C -2.219 172.467 174.600 0.143 0.000 1.260 88 S CA -1.182 57.080 58.200 0.103 0.000 1.181 88 S CB 1.434 64.695 63.200 0.102 0.000 1.136 88 S HN -0.241 nan 8.310 nan 0.000 0.467 89 P HA -0.087 nan 4.420 nan 0.000 0.216 89 P C 0.588 177.936 177.300 0.081 0.000 1.150 89 P CA 1.268 64.422 63.100 0.091 0.000 0.837 89 P CB 0.117 31.851 31.700 0.056 0.000 0.786 90 D N -0.743 119.705 120.400 0.079 0.000 2.123 90 D HA -0.158 4.482 4.640 0.000 0.000 0.196 90 D C 2.093 178.458 176.300 0.108 0.000 0.992 90 D CA 1.866 55.912 54.000 0.076 0.000 0.833 90 D CB -0.881 39.962 40.800 0.071 0.000 0.954 90 D HN 0.220 nan 8.370 nan 0.000 0.455 91 S N -0.110 115.678 115.700 0.147 0.000 2.419 91 S HA -0.121 4.349 4.470 0.000 0.000 0.233 91 S C 1.819 176.553 174.600 0.222 0.000 1.016 91 S CA 0.396 58.721 58.200 0.208 0.000 0.974 91 S CB -0.330 63.004 63.200 0.222 0.000 0.786 91 S HN 0.187 nan 8.310 nan 0.000 0.492 92 L N 2.133 123.444 121.223 0.146 0.000 2.007 92 L HA 0.180 4.520 4.340 0.000 0.000 0.205 92 L C 2.503 179.342 176.870 -0.051 0.000 1.073 92 L CA 2.126 56.927 54.840 -0.065 0.000 0.744 92 L CB -1.352 40.610 42.059 -0.162 0.000 0.898 92 L HN 0.221 nan 8.230 nan 0.000 0.435 93 E N 0.236 120.433 120.200 -0.006 0.000 2.301 93 E HA -0.263 4.087 4.350 0.000 0.000 0.202 93 E C 1.701 178.316 176.600 0.026 0.000 1.017 93 E CA 1.241 57.640 56.400 -0.001 0.000 0.831 93 E CB -0.434 29.273 29.700 0.011 0.000 0.742 93 E HN 0.527 nan 8.360 nan 0.000 0.491 94 N N -0.548 118.204 118.700 0.085 0.000 2.467 94 N HA -0.007 4.733 4.740 0.000 0.000 0.184 94 N C 1.370 176.996 175.510 0.193 0.000 1.106 94 N CA 0.215 53.337 53.050 0.119 0.000 0.892 94 N CB -0.038 38.575 38.487 0.211 0.000 0.969 94 N HN 0.223 nan 8.380 nan 0.000 0.454 95 I N 1.499 122.166 120.570 0.163 0.000 2.142 95 I HA -0.156 4.014 4.170 0.000 0.000 0.240 95 I C -0.771 175.409 176.117 0.104 0.000 1.078 95 I CA 1.373 62.772 61.300 0.165 0.000 1.343 95 I CB -0.770 37.240 38.000 0.016 0.000 1.046 95 I HN 0.092 nan 8.210 nan 0.000 0.405 96 P HA -0.051 nan 4.420 nan 0.000 0.222 96 P C 1.301 178.603 177.300 0.003 0.000 1.157 96 P CA 1.046 64.156 63.100 0.017 0.000 0.816 96 P CB 0.001 31.696 31.700 -0.009 0.000 0.813 97 E N 0.093 120.286 120.200 -0.011 0.000 2.072 97 E HA -0.144 4.206 4.350 0.000 0.000 0.191 97 E C 1.791 178.343 176.600 -0.081 0.000 0.985 97 E CA 1.172 57.547 56.400 -0.041 0.000 0.801 97 E CB -0.025 29.648 29.700 -0.044 0.000 0.750 97 E HN 0.309 nan 8.360 nan 0.000 0.452 98 K N -0.598 119.723 120.400 -0.133 0.000 2.378 98 K HA 0.013 4.333 4.320 0.000 0.000 0.222 98 K C 2.025 178.483 176.600 -0.236 0.000 1.178 98 K CA -0.025 56.085 56.287 -0.295 0.000 0.827 98 K CB -0.241 31.903 32.500 -0.593 0.000 1.412 98 K HN -0.007 nan 8.250 nan 0.000 0.443 99 W N 1.678 123.019 121.300 0.067 0.000 2.342 99 W HA -0.126 4.534 4.660 0.000 0.000 0.297 99 W C 2.195 178.755 176.519 0.069 0.000 1.213 99 W CA 1.146 58.543 57.345 0.087 0.000 1.251 99 W CB -0.511 29.008 29.460 0.099 0.000 1.136 99 W HN 0.213 nan 8.180 nan 0.000 0.526 100 T N 0.379 115.067 114.554 0.222 0.000 2.668 100 T HA -0.116 4.234 4.350 0.000 0.000 0.262 100 T C -0.578 174.180 174.700 0.096 0.000 1.045 100 T CA 1.682 63.867 62.100 0.141 0.000 1.152 100 T CB -1.629 67.295 68.868 0.093 0.000 0.864 100 T HN -0.110 nan 8.240 nan 0.000 0.419 101 P HA -0.116 nan 4.420 nan 0.000 0.217 101 P C 1.348 178.687 177.300 0.065 0.000 1.151 101 P CA 1.242 64.362 63.100 0.033 0.000 0.849 101 P CB 0.002 31.696 31.700 -0.011 0.000 0.787 102 E N -0.510 119.746 120.200 0.094 0.000 2.031 102 E HA -0.139 4.211 4.350 0.000 0.000 0.193 102 E C 1.833 178.549 176.600 0.193 0.000 0.994 102 E CA 1.230 57.743 56.400 0.188 0.000 0.800 102 E CB -0.428 29.398 29.700 0.210 0.000 0.752 102 E HN -0.080 nan 8.360 nan 0.000 0.447 103 V N 1.628 121.611 119.914 0.116 0.000 2.427 103 V HA -0.217 3.903 4.120 0.000 0.000 0.248 103 V C 2.176 178.267 176.094 -0.005 0.000 1.051 103 V CA 1.832 64.126 62.300 -0.010 0.000 1.048 103 V CB -0.405 31.468 31.823 0.083 0.000 0.666 103 V HN 0.246 nan 8.190 nan 0.000 0.456 104 K N -0.748 119.676 120.400 0.039 0.000 2.288 104 K HA -0.147 4.174 4.320 0.000 0.000 0.201 104 K C 2.094 178.686 176.600 -0.014 0.000 1.048 104 K CA 1.003 57.298 56.287 0.014 0.000 0.956 104 K CB -0.336 32.178 32.500 0.024 0.000 0.746 104 K HN 0.583 nan 8.250 nan 0.000 0.461 105 H N -0.235 118.768 119.070 -0.111 0.000 2.403 105 H HA -0.004 4.552 4.556 0.000 0.000 0.298 105 H C 1.220 176.324 175.328 -0.373 0.000 1.059 105 H CA 1.251 57.143 56.048 -0.260 0.000 1.363 105 H CB 0.226 29.782 29.762 -0.343 0.000 1.410 105 H HN 0.100 nan 8.280 nan 0.000 0.528 106 F N -0.232 119.652 119.950 -0.111 0.000 2.582 106 F HA 0.138 4.665 4.527 0.000 0.000 0.290 106 F C 1.168 176.862 175.800 -0.176 0.000 1.115 106 F CA 0.133 58.032 58.000 -0.168 0.000 1.445 106 F CB 0.537 39.377 39.000 -0.267 0.000 1.126 106 F HN 0.061 nan 8.300 nan 0.000 0.574 107 C N 2.265 121.547 119.300 -0.030 0.000 2.816 107 C HA 0.432 4.892 4.460 0.000 0.000 0.255 107 C C -2.530 172.444 174.990 -0.028 0.000 1.141 107 C CA -2.005 56.999 59.018 -0.023 0.000 1.554 107 C CB -0.759 26.971 27.740 -0.018 0.000 1.778 107 C HN -0.053 nan 8.230 nan 0.000 0.429 108 P HA 0.282 nan 4.420 nan 0.000 0.280 108 P C 0.207 177.499 177.300 -0.014 0.000 1.244 108 P CA 0.468 63.547 63.100 -0.036 0.000 0.784 108 P CB 0.422 32.085 31.700 -0.061 0.000 0.913 109 N N -0.726 117.975 118.700 0.001 0.000 2.818 109 N HA -0.097 4.643 4.740 0.000 0.000 0.250 109 N C -0.833 174.693 175.510 0.025 0.000 1.108 109 N CA 0.485 53.544 53.050 0.015 0.000 0.745 109 N CB -1.940 36.552 38.487 0.009 0.000 1.104 109 N HN 0.194 nan 8.380 nan 0.000 0.557 110 V N 2.152 122.081 119.914 0.025 0.000 2.383 110 V HA 0.308 4.428 4.120 0.000 0.000 0.275 110 V C -1.508 174.617 176.094 0.051 0.000 1.036 110 V CA -1.217 61.101 62.300 0.030 0.000 0.889 110 V CB 1.330 33.165 31.823 0.021 0.000 0.985 110 V HN -0.012 nan 8.190 nan 0.000 0.459 111 P HA 0.200 nan 4.420 nan 0.000 0.265 111 P C -0.641 176.703 177.300 0.074 0.000 1.187 111 P CA 0.283 63.447 63.100 0.108 0.000 0.766 111 P CB 0.888 32.663 31.700 0.125 0.000 0.820 112 I N 3.079 123.718 120.570 0.116 0.000 2.509 112 I HA 0.357 4.527 4.170 0.000 0.000 0.293 112 I C 0.159 176.350 176.117 0.122 0.000 1.020 112 I CA -0.979 60.379 61.300 0.097 0.000 1.088 112 I CB 1.826 39.888 38.000 0.104 0.000 1.267 112 I HN 0.086 nan 8.210 nan 0.000 0.430 113 I N 6.657 127.271 120.570 0.073 0.000 2.354 113 I HA 0.259 4.429 4.170 0.000 0.000 0.286 113 I C -0.418 175.766 176.117 0.113 0.000 1.007 113 I CA -0.702 60.649 61.300 0.086 0.000 1.167 113 I CB 1.419 39.411 38.000 -0.014 0.000 1.320 113 I HN 0.350 nan 8.210 nan 0.000 0.458 114 L N 8.271 129.616 121.223 0.204 0.000 2.361 114 L HA 0.334 4.674 4.340 0.000 0.000 0.278 114 L C -0.384 176.699 176.870 0.355 0.000 1.113 114 L CA 0.251 55.278 54.840 0.312 0.000 0.849 114 L CB 0.987 43.260 42.059 0.356 0.000 1.155 114 L HN 0.347 nan 8.230 nan 0.000 0.452 115 V N 5.142 125.215 119.914 0.265 0.000 2.443 115 V HA 0.516 4.636 4.120 0.000 0.000 0.293 115 V C 0.572 176.518 176.094 -0.247 0.000 1.021 115 V CA -0.546 61.740 62.300 -0.023 0.000 0.848 115 V CB 1.374 33.122 31.823 -0.125 0.000 0.998 115 V HN 0.886 nan 8.190 nan 0.000 0.424 116 G N 4.039 112.512 108.800 -0.545 0.000 2.351 116 G HA2 0.373 4.333 3.960 0.000 0.000 0.287 116 G HA3 0.373 4.333 3.960 0.000 0.000 0.287 116 G C -0.150 174.401 174.900 -0.583 0.000 1.159 116 G CA -0.343 44.121 45.100 -1.060 0.000 0.929 116 G HN 0.609 nan 8.290 nan 0.000 0.435 117 N N 1.058 119.451 118.700 -0.511 0.000 2.447 117 N HA 0.284 5.024 4.740 0.000 0.000 0.271 117 N C 0.510 175.911 175.510 -0.183 0.000 1.226 117 N CA -0.615 52.280 53.050 -0.258 0.000 0.980 117 N CB 0.571 38.956 38.487 -0.170 0.000 1.206 117 N HN 0.566 nan 8.380 nan 0.000 0.558 118 K N -0.702 119.642 120.400 -0.094 0.000 3.035 118 K HA -0.274 4.046 4.320 0.000 0.000 0.262 118 K C 0.742 177.306 176.600 -0.061 0.000 1.024 118 K CA 0.561 56.818 56.287 -0.050 0.000 0.748 118 K CB -0.933 31.550 32.500 -0.028 0.000 1.247 118 K HN 0.565 nan 8.250 nan 0.000 0.482 119 K N 1.997 122.349 120.400 -0.081 0.000 2.107 119 K HA -0.261 4.059 4.320 0.000 0.000 0.211 119 K C 1.681 178.257 176.600 -0.041 0.000 1.049 119 K CA 2.371 58.619 56.287 -0.066 0.000 0.927 119 K CB -0.098 32.358 32.500 -0.075 0.000 0.714 119 K HN 0.520 nan 8.250 nan 0.000 0.452 120 D N 0.436 120.811 120.400 -0.042 0.000 2.311 120 D HA -0.214 4.426 4.640 0.000 0.000 0.212 120 D C 1.728 178.014 176.300 -0.022 0.000 0.972 120 D CA 0.962 54.940 54.000 -0.037 0.000 0.887 120 D CB -0.186 40.581 40.800 -0.055 0.000 0.915 120 D HN 0.385 nan 8.370 nan 0.000 0.497 121 L N -0.285 120.928 121.223 -0.016 0.000 2.418 121 L HA 0.085 4.425 4.340 0.000 0.000 0.218 121 L C 2.774 179.643 176.870 -0.001 0.000 1.125 121 L CA -0.026 54.812 54.840 -0.003 0.000 0.835 121 L CB -0.289 41.773 42.059 0.004 0.000 0.953 121 L HN -0.042 nan 8.230 nan 0.000 0.454 122 R N 0.758 121.257 120.500 -0.002 0.000 2.117 122 R HA -0.173 4.167 4.340 0.000 0.000 0.243 122 R C 1.418 177.721 176.300 0.005 0.000 1.143 122 R CA 1.400 57.504 56.100 0.006 0.000 0.968 122 R CB 0.101 30.406 30.300 0.009 0.000 0.863 122 R HN 0.305 nan 8.270 nan 0.000 0.444 123 Q N 0.220 120.020 119.800 0.001 0.000 2.186 123 Q HA 0.106 4.446 4.340 0.000 0.000 0.241 123 Q C -1.022 174.979 176.000 0.003 0.000 0.849 123 Q CA -0.104 55.700 55.803 0.002 0.000 1.053 123 Q CB 0.953 29.691 28.738 0.000 0.000 1.146 123 Q HN 0.255 nan 8.270 nan 0.000 0.475 124 D N 0.921 121.323 120.400 0.004 0.000 2.277 124 D HA 0.062 4.702 4.640 0.000 0.000 0.249 124 D C 0.959 177.269 176.300 0.016 0.000 1.134 124 D CA 0.035 54.043 54.000 0.014 0.000 0.863 124 D CB 1.060 41.874 40.800 0.023 0.000 1.143 124 D HN -0.002 nan 8.370 nan 0.000 0.458 125 E N 2.096 122.314 120.200 0.030 0.000 2.038 125 E HA -0.303 4.047 4.350 0.000 0.000 0.195 125 E C 1.365 177.992 176.600 0.045 0.000 1.000 125 E CA 1.170 57.590 56.400 0.034 0.000 0.803 125 E CB -0.205 29.519 29.700 0.040 0.000 0.750 125 E HN 0.677 nan 8.360 nan 0.000 0.448 126 H N 0.874 119.947 119.070 0.005 0.000 2.353 126 H HA -0.077 4.479 4.556 0.000 0.000 0.300 126 H C 2.045 177.379 175.328 0.010 0.000 1.090 126 H CA 2.217 58.269 56.048 0.007 0.000 1.327 126 H CB -0.370 29.396 29.762 0.007 0.000 1.383 126 H HN -0.032 nan 8.280 nan 0.000 0.508 127 T N 0.583 114.994 114.554 -0.238 0.000 2.607 127 T HA -0.219 4.131 4.350 0.000 0.000 0.267 127 T C 2.086 176.670 174.700 -0.193 0.000 1.049 127 T CA 1.771 63.725 62.100 -0.244 0.000 1.162 127 T CB -0.272 68.556 68.868 -0.065 0.000 0.863 127 T HN 0.334 nan 8.240 nan 0.000 0.424 128 R N 0.254 120.692 120.500 -0.104 0.000 2.094 128 R HA -0.116 4.224 4.340 0.000 0.000 0.239 128 R C 2.695 178.951 176.300 -0.075 0.000 1.137 128 R CA 1.655 57.716 56.100 -0.065 0.000 0.943 128 R CB -0.137 30.145 30.300 -0.031 0.000 0.850 128 R HN 0.161 nan 8.270 nan 0.000 0.433 129 R N 0.386 120.837 120.500 -0.082 0.000 2.113 129 R HA -0.149 4.191 4.340 0.000 0.000 0.244 129 R C 2.281 178.527 176.300 -0.090 0.000 1.142 129 R CA 1.647 57.709 56.100 -0.062 0.000 0.953 129 R CB -0.327 29.958 30.300 -0.026 0.000 0.860 129 R HN 0.226 nan 8.270 nan 0.000 0.438 130 E N 0.224 120.308 120.200 -0.193 0.000 2.072 130 E HA -0.103 4.247 4.350 0.000 0.000 0.191 130 E C 1.982 178.531 176.600 -0.085 0.000 0.985 130 E CA 1.042 57.345 56.400 -0.161 0.000 0.801 130 E CB -0.105 29.419 29.700 -0.294 0.000 0.750 130 E HN 0.323 nan 8.360 nan 0.000 0.452 131 L N 0.194 121.367 121.223 -0.084 0.000 2.201 131 L HA -0.146 4.194 4.340 0.000 0.000 0.212 131 L C 2.493 179.349 176.870 -0.023 0.000 1.105 131 L CA 0.852 55.669 54.840 -0.039 0.000 0.775 131 L CB -0.473 41.569 42.059 -0.029 0.000 0.913 131 L HN 0.058 nan 8.230 nan 0.000 0.440 132 A N 0.433 123.236 122.820 -0.027 0.000 1.865 132 A HA -0.250 4.070 4.320 0.000 0.000 0.217 132 A C 2.210 179.789 177.584 -0.008 0.000 1.191 132 A CA 1.705 53.733 52.037 -0.014 0.000 0.623 132 A CB -0.452 18.540 19.000 -0.013 0.000 0.826 132 A HN 0.302 nan 8.150 nan 0.000 0.444 133 K N -1.157 119.238 120.400 -0.009 0.000 2.448 133 K HA -0.130 4.190 4.320 0.000 0.000 0.200 133 K C 0.749 177.351 176.600 0.003 0.000 1.045 133 K CA 1.201 57.488 56.287 -0.001 0.000 0.933 133 K CB -0.203 32.298 32.500 0.002 0.000 0.755 133 K HN 0.477 nan 8.250 nan 0.000 0.481 134 M N -0.068 119.533 119.600 0.001 0.000 2.416 134 M HA 0.106 4.586 4.480 0.000 0.000 0.337 134 M C -0.395 175.909 176.300 0.006 0.000 1.074 134 M CA 0.059 55.363 55.300 0.006 0.000 0.968 134 M CB 0.990 33.595 32.600 0.008 0.000 1.472 134 M HN -0.138 nan 8.290 nan 0.000 0.539 135 K N 2.256 122.659 120.400 0.004 0.000 3.162 135 K HA -0.147 4.173 4.320 0.000 0.000 0.268 135 K C -0.557 176.046 176.600 0.005 0.000 1.062 135 K CA 0.775 57.065 56.287 0.004 0.000 0.769 135 K CB -1.265 31.238 32.500 0.005 0.000 1.274 135 K HN 0.615 nan 8.250 nan 0.000 0.478 136 Q N -0.293 119.509 119.800 0.004 0.000 2.615 136 Q HA 0.508 4.848 4.340 0.000 0.000 0.298 136 Q C -0.354 175.649 176.000 0.006 0.000 1.023 136 Q CA -1.072 54.736 55.803 0.008 0.000 0.768 136 Q CB 2.452 31.197 28.738 0.012 0.000 1.500 136 Q HN 0.360 nan 8.270 nan 0.000 0.441 137 E N -0.623 119.585 120.200 0.012 0.000 2.429 137 E HA 0.626 4.976 4.350 0.000 0.000 0.276 137 E C -2.802 173.813 176.600 0.025 0.000 0.953 137 E CA -2.189 54.219 56.400 0.013 0.000 0.787 137 E CB 1.688 31.396 29.700 0.013 0.000 1.307 137 E HN 0.139 nan 8.360 nan 0.000 0.458 138 P HA -0.031 nan 4.420 nan 0.000 0.270 138 P C -0.444 176.897 177.300 0.068 0.000 1.227 138 P CA -0.400 62.727 63.100 0.044 0.000 0.788 138 P CB 0.354 32.073 31.700 0.032 0.000 0.926 139 V N 2.386 122.365 119.914 0.108 0.000 2.585 139 V HA 0.007 4.127 4.120 0.000 0.000 0.296 139 V C 1.078 177.252 176.094 0.133 0.000 1.035 139 V CA 0.425 62.817 62.300 0.153 0.000 1.084 139 V CB -0.400 31.603 31.823 0.300 0.000 0.953 139 V HN 0.426 nan 8.190 nan 0.000 0.483 140 R N 3.233 123.798 120.500 0.108 0.000 2.357 140 R HA 0.280 4.620 4.340 0.000 0.000 0.296 140 R C 1.448 177.829 176.300 0.135 0.000 1.052 140 R CA -0.284 55.873 56.100 0.095 0.000 0.988 140 R CB 0.830 31.164 30.300 0.057 0.000 1.025 140 R HN 0.792 nan 8.270 nan 0.000 0.469 141 S N 1.828 117.621 115.700 0.155 0.000 2.378 141 S HA -0.322 4.148 4.470 0.000 0.000 0.229 141 S C 1.714 176.399 174.600 0.143 0.000 1.052 141 S CA 2.104 60.441 58.200 0.229 0.000 1.084 141 S CB -0.221 63.085 63.200 0.176 0.000 0.950 141 S HN 0.788 nan 8.310 nan 0.000 0.440 142 E N 1.102 121.346 120.200 0.073 0.000 2.086 142 E HA -0.263 4.087 4.350 0.000 0.000 0.200 142 E C 1.894 178.472 176.600 -0.036 0.000 1.012 142 E CA 1.829 58.239 56.400 0.017 0.000 0.812 142 E CB -0.199 29.511 29.700 0.017 0.000 0.743 142 E HN 0.649 nan 8.360 nan 0.000 0.453 143 E N -0.606 119.581 120.200 -0.023 0.000 2.110 143 E HA -0.145 4.206 4.350 0.000 0.000 0.193 143 E C 2.171 178.663 176.600 -0.180 0.000 0.988 143 E CA 0.846 57.205 56.400 -0.068 0.000 0.804 143 E CB -0.263 29.424 29.700 -0.021 0.000 0.745 143 E HN 0.496 nan 8.360 nan 0.000 0.458 144 G N 1.168 109.846 108.800 -0.203 0.000 2.402 144 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 144 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 144 G C 1.652 175.802 174.900 -1.250 0.000 1.162 144 G CA 0.394 45.106 45.100 -0.647 0.000 0.777 144 G HN 0.069 nan 8.290 nan 0.000 0.539 145 R N 0.070 120.069 120.500 -0.834 0.000 2.115 145 R HA -0.026 4.314 4.340 0.000 0.000 0.230 145 R C 1.969 178.111 176.300 -0.263 0.000 1.111 145 R CA 1.242 57.068 56.100 -0.458 0.000 0.976 145 R CB -0.059 30.186 30.300 -0.092 0.000 0.870 145 R HN 0.177 nan 8.270 nan 0.000 0.445 146 D N -0.143 120.127 120.400 -0.217 0.000 2.218 146 D HA -0.167 4.473 4.640 0.000 0.000 0.204 146 D C 1.562 177.772 176.300 -0.150 0.000 0.976 146 D CA 1.011 54.926 54.000 -0.141 0.000 0.853 146 D CB 0.079 40.813 40.800 -0.110 0.000 0.939 146 D HN 0.164 nan 8.370 nan 0.000 0.481 147 M N 0.466 119.934 119.600 -0.221 0.000 2.287 147 M HA 0.123 4.603 4.480 0.000 0.000 0.266 147 M C 1.820 178.036 176.300 -0.140 0.000 1.079 147 M CA 0.892 56.075 55.300 -0.195 0.000 1.146 147 M CB -0.168 32.256 32.600 -0.292 0.000 1.374 147 M HN -0.071 nan 8.290 nan 0.000 0.435 148 A N 0.202 122.928 122.820 -0.157 0.000 1.930 148 A HA -0.100 4.220 4.320 0.000 0.000 0.217 148 A C 1.928 179.498 177.584 -0.023 0.000 1.175 148 A CA 1.712 53.722 52.037 -0.045 0.000 0.627 148 A CB -0.870 18.137 19.000 0.011 0.000 0.815 148 A HN 0.596 nan 8.150 nan 0.000 0.443 149 N N -0.309 118.361 118.700 -0.050 0.000 2.188 149 N HA -0.143 4.597 4.740 0.000 0.000 0.184 149 N C 1.829 177.321 175.510 -0.031 0.000 1.018 149 N CA 1.413 54.442 53.050 -0.034 0.000 0.858 149 N CB -0.410 38.052 38.487 -0.041 0.000 0.989 149 N HN 0.681 nan 8.380 nan 0.000 0.426 150 R N 1.511 121.985 120.500 -0.043 0.000 2.075 150 R HA 0.019 4.359 4.340 0.000 0.000 0.232 150 R C 2.020 178.309 176.300 -0.018 0.000 1.126 150 R CA 0.924 57.003 56.100 -0.035 0.000 0.963 150 R CB -0.184 30.087 30.300 -0.048 0.000 0.858 150 R HN 0.318 nan 8.270 nan 0.000 0.435 151 I N -0.500 120.063 120.570 -0.011 0.000 3.564 151 I HA 0.146 4.316 4.170 0.000 0.000 0.294 151 I C -0.369 175.761 176.117 0.022 0.000 1.289 151 I CA 0.404 61.711 61.300 0.012 0.000 1.325 151 I CB -0.037 37.979 38.000 0.028 0.000 1.039 151 I HN 0.110 nan 8.210 nan 0.000 0.474 152 S N 0.478 116.186 115.700 0.012 0.000 3.631 152 S HA -0.191 4.279 4.470 0.000 0.000 0.366 152 S C 0.573 175.198 174.600 0.042 0.000 0.993 152 S CA 0.279 58.488 58.200 0.015 0.000 1.167 152 S CB -2.720 60.484 63.200 0.007 0.000 0.909 152 S HN 0.990 nan 8.310 nan 0.000 0.478 153 A N 0.622 123.479 122.820 0.062 0.000 2.346 153 A HA 0.704 5.024 4.320 0.000 0.000 0.255 153 A C 0.745 178.414 177.584 0.142 0.000 1.113 153 A CA 0.274 52.381 52.037 0.116 0.000 0.798 153 A CB 0.053 19.133 19.000 0.133 0.000 1.073 153 A HN 0.835 nan 8.150 nan 0.000 0.502 154 F N -0.335 119.639 119.950 0.040 0.000 2.325 154 F HA 0.341 4.868 4.527 0.000 0.000 0.299 154 F C 1.167 176.994 175.800 0.045 0.000 1.090 154 F CA 1.547 59.568 58.000 0.035 0.000 1.392 154 F CB 0.116 39.133 39.000 0.028 0.000 1.053 154 F HN 0.856 nan 8.300 nan 0.000 0.521 155 G N -1.506 107.473 108.800 0.297 0.000 2.321 155 G HA2 0.253 4.213 3.960 0.000 0.000 0.296 155 G HA3 0.253 4.213 3.960 0.000 0.000 0.296 155 G C -2.484 172.582 174.900 0.277 0.000 1.287 155 G CA -0.647 44.596 45.100 0.238 0.000 0.846 155 G HN -0.041 nan 8.290 nan 0.000 0.508 156 Y N 0.287 120.644 120.300 0.095 0.000 2.354 156 Y HA 0.777 5.327 4.550 0.000 0.000 0.330 156 Y C -1.004 174.935 175.900 0.066 0.000 1.011 156 Y CA -1.082 57.073 58.100 0.092 0.000 1.099 156 Y CB 1.329 39.847 38.460 0.097 0.000 1.179 156 Y HN 0.552 nan 8.280 nan 0.000 0.442 157 L N 5.354 126.400 121.223 -0.296 0.000 2.370 157 L HA 0.619 4.959 4.340 0.000 0.000 0.266 157 L C -0.713 175.827 176.870 -0.549 0.000 1.002 157 L CA -0.969 53.656 54.840 -0.358 0.000 0.818 157 L CB 2.512 44.467 42.059 -0.173 0.000 1.325 157 L HN 0.556 nan 8.230 nan 0.000 0.418 158 E N 1.114 121.041 120.200 -0.455 0.000 2.212 158 E HA 0.688 5.038 4.350 0.000 0.000 0.270 158 E C -1.068 175.395 176.600 -0.229 0.000 0.956 158 E CA -0.670 55.496 56.400 -0.388 0.000 0.825 158 E CB 2.522 32.041 29.700 -0.302 0.000 1.167 158 E HN 0.722 nan 8.360 nan 0.000 0.400 159 C N -0.757 118.424 119.300 -0.197 0.000 3.306 159 C HA 0.737 5.197 4.460 0.000 0.000 0.335 159 C C -0.903 174.029 174.990 -0.096 0.000 1.382 159 C CA -0.911 58.034 59.018 -0.122 0.000 1.254 159 C CB 1.269 28.949 27.740 -0.100 0.000 1.555 159 C HN 0.604 nan 8.230 nan 0.000 0.463 160 S N 0.217 115.883 115.700 -0.056 0.000 2.756 160 S HA 0.644 5.114 4.470 0.000 0.000 0.303 160 S C 0.804 175.407 174.600 0.005 0.000 1.135 160 S CA 0.333 58.513 58.200 -0.033 0.000 1.066 160 S CB 1.269 64.439 63.200 -0.049 0.000 1.008 160 S HN 2.052 nan 8.310 nan 0.000 0.482 161 A N 5.123 127.985 122.820 0.069 0.000 1.940 161 A HA -0.084 4.236 4.320 0.000 0.000 0.219 161 A C 2.005 179.664 177.584 0.126 0.000 1.176 161 A CA 1.771 53.903 52.037 0.158 0.000 0.631 161 A CB -0.521 18.632 19.000 0.255 0.000 0.814 161 A HN 0.827 nan 8.150 nan 0.000 0.446 162 K N -0.705 119.670 120.400 -0.042 0.000 2.147 162 K HA -0.141 4.179 4.320 0.000 0.000 0.205 162 K C 1.764 178.154 176.600 -0.350 0.000 1.049 162 K CA 1.847 57.773 56.287 -0.601 0.000 0.936 162 K CB -0.122 31.978 32.500 -0.666 0.000 0.722 162 K HN 0.668 nan 8.250 nan 0.000 0.446 163 T N -3.349 111.103 114.554 -0.171 0.000 3.023 163 T HA 0.240 4.590 4.350 0.000 0.000 0.253 163 T C 0.346 175.008 174.700 -0.064 0.000 1.038 163 T CA -0.063 61.967 62.100 -0.116 0.000 0.962 163 T CB 0.219 69.032 68.868 -0.092 0.000 1.018 163 T HN 0.170 nan 8.240 nan 0.000 0.521 164 K N 0.534 120.913 120.400 -0.036 0.000 3.500 164 K HA -0.172 4.149 4.320 0.000 0.000 0.313 164 K C 0.118 176.714 176.600 -0.008 0.000 1.338 164 K CA 1.038 57.323 56.287 -0.003 0.000 0.963 164 K CB -1.685 30.814 32.500 -0.002 0.000 1.267 164 K HN 0.715 nan 8.250 nan 0.000 0.448 165 E N 0.438 120.624 120.200 -0.024 0.000 2.465 165 E HA 0.141 4.491 4.350 0.000 0.000 0.260 165 E C 1.329 177.913 176.600 -0.027 0.000 0.980 165 E CA 1.116 57.501 56.400 -0.026 0.000 0.927 165 E CB 0.187 29.865 29.700 -0.036 0.000 0.934 165 E HN 0.418 nan 8.360 nan 0.000 0.459 166 G N 2.763 111.549 108.800 -0.025 0.000 2.175 166 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 166 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 166 G C 0.814 175.698 174.900 -0.026 0.000 0.979 166 G CA 0.456 45.535 45.100 -0.036 0.000 0.663 166 G HN 0.452 nan 8.290 nan 0.000 0.533 167 V N 0.495 120.415 119.914 0.010 0.000 2.239 167 V HA -0.090 4.030 4.120 0.000 0.000 0.242 167 V C 2.852 179.018 176.094 0.120 0.000 1.038 167 V CA 2.531 64.870 62.300 0.065 0.000 1.002 167 V CB -0.562 31.320 31.823 0.098 0.000 0.641 167 V HN 0.485 nan 8.190 nan 0.000 0.449 168 R N -0.048 120.511 120.500 0.098 0.000 2.153 168 R HA -0.276 4.064 4.340 0.000 0.000 0.252 168 R C 2.223 178.580 176.300 0.095 0.000 1.158 168 R CA 2.141 58.305 56.100 0.105 0.000 0.975 168 R CB -0.329 30.003 30.300 0.054 0.000 0.871 168 R HN 0.594 nan 8.270 nan 0.000 0.450 169 E N -0.219 120.007 120.200 0.043 0.000 2.106 169 E HA -0.110 4.241 4.350 0.000 0.000 0.192 169 E C 1.997 178.583 176.600 -0.024 0.000 0.984 169 E CA 0.771 57.179 56.400 0.013 0.000 0.806 169 E CB -0.134 29.563 29.700 -0.004 0.000 0.750 169 E HN 0.037 nan 8.360 nan 0.000 0.458 170 V N 0.391 120.263 119.914 -0.071 0.000 2.231 170 V HA -0.288 3.832 4.120 0.000 0.000 0.248 170 V C 1.801 177.729 176.094 -0.276 0.000 1.054 170 V CA 1.978 64.142 62.300 -0.226 0.000 1.015 170 V CB -0.471 31.137 31.823 -0.358 0.000 0.638 170 V HN 0.260 nan 8.190 nan 0.000 0.444 171 F N -0.062 119.871 119.950 -0.028 0.000 2.407 171 F HA -0.071 4.456 4.527 0.000 0.000 0.299 171 F C 2.351 178.131 175.800 -0.032 0.000 1.097 171 F CA 1.227 59.211 58.000 -0.027 0.000 1.422 171 F CB -0.304 38.685 39.000 -0.019 0.000 1.067 171 F HN 0.224 nan 8.300 nan 0.000 0.539 172 E N 0.084 120.347 120.200 0.105 0.000 2.047 172 E HA -0.258 4.093 4.350 0.000 0.000 0.191 172 E C 2.233 178.834 176.600 0.002 0.000 0.987 172 E CA 1.302 57.736 56.400 0.055 0.000 0.799 172 E CB -0.235 29.492 29.700 0.045 0.000 0.752 172 E HN 0.394 nan 8.360 nan 0.000 0.449 173 M N 0.683 120.265 119.600 -0.030 0.000 2.080 173 M HA -0.221 4.259 4.480 0.000 0.000 0.260 173 M C 2.265 178.445 176.300 -0.201 0.000 1.068 173 M CA 1.891 57.145 55.300 -0.076 0.000 1.109 173 M CB -0.076 32.498 32.600 -0.043 0.000 1.342 173 M HN 0.141 nan 8.290 nan 0.000 0.405 174 A N -0.175 122.545 122.820 -0.167 0.000 1.858 174 A HA -0.168 4.152 4.320 0.000 0.000 0.216 174 A C 2.064 179.577 177.584 -0.119 0.000 1.190 174 A CA 2.378 54.312 52.037 -0.172 0.000 0.617 174 A CB -1.423 17.508 19.000 -0.115 0.000 0.827 174 A HN 0.595 nan 8.150 nan 0.000 0.443 175 T N -0.415 114.122 114.554 -0.028 0.000 2.597 175 T HA -0.250 4.101 4.350 0.000 0.000 0.267 175 T C 2.053 176.718 174.700 -0.058 0.000 1.053 175 T CA 1.776 63.869 62.100 -0.011 0.000 1.165 175 T CB -0.324 68.559 68.868 0.027 0.000 0.863 175 T HN 0.491 nan 8.240 nan 0.000 0.427 176 R N 0.509 120.964 120.500 -0.075 0.000 2.117 176 R HA -0.134 4.206 4.340 0.000 0.000 0.243 176 R C 2.677 178.876 176.300 -0.169 0.000 1.143 176 R CA 1.483 57.539 56.100 -0.073 0.000 0.968 176 R CB -0.457 29.826 30.300 -0.028 0.000 0.863 176 R HN 0.449 nan 8.270 nan 0.000 0.444 177 A N -0.117 122.446 122.820 -0.428 0.000 1.841 177 A HA -0.045 4.275 4.320 0.000 0.000 0.214 177 A C 2.302 179.752 177.584 -0.223 0.000 1.195 177 A CA 1.511 53.151 52.037 -0.661 0.000 0.611 177 A CB -1.216 17.169 19.000 -1.024 0.000 0.835 177 A HN 0.494 nan 8.150 nan 0.000 0.443 178 G N -0.795 107.911 108.800 -0.156 0.000 2.537 178 G HA2 0.068 4.028 3.960 0.000 0.000 0.220 178 G HA3 0.068 4.028 3.960 0.000 0.000 0.220 178 G C 0.600 175.487 174.900 -0.023 0.000 1.111 178 G CA 0.663 45.726 45.100 -0.061 0.000 0.748 178 G HN 0.280 nan 8.290 nan 0.000 0.564 179 L N 0.000 121.210 121.223 -0.022 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.847 54.840 0.012 0.000 0.813 179 L CB 0.000 42.069 42.059 0.016 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502