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 3nqw_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATYPSAKFME CLQYAAFKHR QQRRKDPQET PYVNHVINVS TILSVEACIT DATA SEQUENCE DEGVLMAALL HDVVEDTDAS FEDVEKLFGP DVCGLVREVT DDKSLEKQER DATA SEQUENCE KRLQIENAAK SSCRAKLIKL ADKLDNLRDL QVNTPTGWTQ ERRDQYFVWA DATA SEQUENCE KKVVDNLRGT NANLELKLDE IFRQRGLL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.655 177.584 0.118 0.000 1.274 2 A CA 0.000 52.073 52.037 0.061 0.000 0.836 2 A CB 0.000 19.031 19.000 0.052 0.000 0.831 3 T N -1.184 113.437 114.554 0.112 0.000 2.949 3 T HA 0.941 5.293 4.350 0.004 0.000 0.287 3 T C -0.507 174.338 174.700 0.240 0.000 1.034 3 T CA -0.346 61.820 62.100 0.109 0.000 1.018 3 T CB 1.703 70.564 68.868 -0.012 0.000 1.135 3 T HN 1.725 nan 8.240 nan 0.000 0.532 4 Y N -1.782 118.480 120.300 -0.064 0.000 2.458 4 Y HA 0.553 5.106 4.550 0.004 0.000 0.330 4 Y C -3.117 172.728 175.900 -0.092 0.000 1.292 4 Y CA -2.080 55.981 58.100 -0.065 0.000 1.262 4 Y CB -0.603 37.837 38.460 -0.033 0.000 1.324 4 Y HN 0.774 nan 8.280 nan 0.000 0.468 5 P HA 0.299 nan 4.420 nan 0.000 0.272 5 P C -0.175 177.116 177.300 -0.015 0.000 1.223 5 P CA -0.148 62.827 63.100 -0.209 0.000 0.784 5 P CB 1.580 33.169 31.700 -0.184 0.000 0.923 6 S N 0.019 115.710 115.700 -0.015 0.000 2.681 6 S HA 0.459 4.931 4.470 0.004 0.000 0.270 6 S C 1.340 176.050 174.600 0.184 0.000 1.209 6 S CA -0.167 58.090 58.200 0.096 0.000 0.988 6 S CB 0.799 64.027 63.200 0.047 0.000 1.006 6 S HN 0.572 nan 8.310 nan 0.000 0.558 7 A N 0.778 123.698 122.820 0.166 0.000 2.015 7 A HA -0.002 4.320 4.320 0.004 0.000 0.219 7 A C 2.140 179.821 177.584 0.162 0.000 1.163 7 A CA 0.858 52.986 52.037 0.152 0.000 0.646 7 A CB -0.620 18.452 19.000 0.121 0.000 0.806 7 A HN 0.738 nan 8.150 nan 0.000 0.448 8 K N -1.173 119.329 120.400 0.169 0.000 2.097 8 K HA -0.067 4.256 4.320 0.004 0.000 0.205 8 K C 1.665 178.363 176.600 0.162 0.000 1.050 8 K CA 1.157 57.561 56.287 0.194 0.000 0.938 8 K CB -0.515 32.097 32.500 0.187 0.000 0.718 8 K HN 0.573 nan 8.250 nan 0.000 0.442 9 F N 1.413 121.371 119.950 0.013 0.000 2.293 9 F HA -0.127 4.401 4.527 0.003 0.000 0.300 9 F C 1.990 177.784 175.800 -0.011 0.000 1.086 9 F CA 1.013 58.988 58.000 -0.041 0.000 1.375 9 F CB 0.100 39.075 39.000 -0.042 0.000 1.045 9 F HN -0.112 nan 8.300 nan 0.000 0.516 10 M N -0.176 119.533 119.600 0.181 0.000 2.287 10 M HA -0.086 4.396 4.480 0.004 0.000 0.266 10 M C 2.130 178.464 176.300 0.056 0.000 1.079 10 M CA 1.185 56.556 55.300 0.118 0.000 1.146 10 M CB -1.420 31.282 32.600 0.169 0.000 1.374 10 M HN 0.294 nan 8.290 nan 0.000 0.435 11 E N -0.508 119.755 120.200 0.104 0.000 2.268 11 E HA -0.185 4.167 4.350 0.004 0.000 0.195 11 E C 2.196 178.926 176.600 0.217 0.000 0.995 11 E CA 1.040 57.545 56.400 0.174 0.000 0.836 11 E CB 0.139 29.976 29.700 0.227 0.000 0.763 11 E HN 0.509 nan 8.360 nan 0.000 0.491 12 C N 0.004 119.274 119.300 -0.049 0.000 2.505 12 C HA 0.113 4.575 4.460 0.004 0.000 0.279 12 C C 2.422 177.275 174.990 -0.227 0.000 1.316 12 C CA -0.007 58.765 59.018 -0.410 0.000 1.720 12 C CB -1.108 26.032 27.740 -1.000 0.000 2.050 12 C HN 0.603 nan 8.230 nan 0.000 0.493 13 L N 0.967 121.998 121.223 -0.319 0.000 2.046 13 L HA -0.185 4.157 4.340 0.004 0.000 0.208 13 L C 2.666 179.542 176.870 0.010 0.000 1.077 13 L CA 2.362 57.077 54.840 -0.208 0.000 0.747 13 L CB -0.917 41.014 42.059 -0.215 0.000 0.896 13 L HN 0.576 nan 8.230 nan 0.000 0.432 14 Q N -1.281 118.555 119.800 0.060 0.000 2.124 14 Q HA -0.292 4.050 4.340 0.004 0.000 0.202 14 Q C 2.155 178.276 176.000 0.202 0.000 0.977 14 Q CA 1.952 57.828 55.803 0.121 0.000 0.850 14 Q CB -0.354 28.446 28.738 0.103 0.000 0.901 14 Q HN 0.588 nan 8.270 nan 0.000 0.429 15 Y N 0.306 120.671 120.300 0.109 0.000 2.114 15 Y HA -0.175 4.377 4.550 0.004 0.000 0.284 15 Y C 2.173 178.189 175.900 0.194 0.000 1.143 15 Y CA 1.804 60.015 58.100 0.185 0.000 1.135 15 Y CB -0.665 37.958 38.460 0.270 0.000 0.980 15 Y HN 0.220 nan 8.280 nan 0.000 0.499 16 A N 0.545 123.612 122.820 0.411 0.000 1.940 16 A HA -0.196 4.126 4.320 0.004 0.000 0.219 16 A C 2.409 180.169 177.584 0.294 0.000 1.176 16 A CA 2.157 54.398 52.037 0.339 0.000 0.631 16 A CB -1.567 17.608 19.000 0.290 0.000 0.814 16 A HN 0.638 nan 8.150 nan 0.000 0.446 17 A N -1.198 121.754 122.820 0.221 0.000 1.902 17 A HA -0.031 4.292 4.320 0.004 0.000 0.217 17 A C 2.065 179.747 177.584 0.163 0.000 1.181 17 A CA 1.675 53.821 52.037 0.182 0.000 0.623 17 A CB -0.691 18.394 19.000 0.142 0.000 0.818 17 A HN 0.726 nan 8.150 nan 0.000 0.443 18 F N 0.599 120.543 119.950 -0.010 0.000 2.060 18 F HA -0.081 4.448 4.527 0.003 0.000 0.295 18 F C 2.063 177.785 175.800 -0.130 0.000 1.120 18 F CA 1.963 59.916 58.000 -0.079 0.000 1.205 18 F CB -0.102 38.814 39.000 -0.141 0.000 0.986 18 F HN -0.022 nan 8.300 nan 0.000 0.470 19 K N -0.380 119.880 120.400 -0.233 0.000 2.281 19 K HA -0.161 4.161 4.320 0.004 0.000 0.203 19 K C 1.522 177.898 176.600 -0.373 0.000 1.046 19 K CA 1.156 57.201 56.287 -0.403 0.000 0.938 19 K CB -0.656 31.614 32.500 -0.384 0.000 0.737 19 K HN 0.510 nan 8.250 nan 0.000 0.458 20 H N 0.009 118.999 119.070 -0.133 0.000 2.652 20 H HA 0.088 4.647 4.556 0.004 0.000 0.274 20 H C 1.821 177.091 175.328 -0.096 0.000 1.021 20 H CA 0.022 56.020 56.048 -0.083 0.000 1.187 20 H CB 0.485 30.270 29.762 0.039 0.000 1.505 20 H HN 0.153 nan 8.280 nan 0.000 0.530 21 R N 1.530 121.991 120.500 -0.066 0.000 2.174 21 R HA -0.203 4.140 4.340 0.004 0.000 0.253 21 R C 0.675 176.939 176.300 -0.060 0.000 1.165 21 R CA 1.608 57.660 56.100 -0.079 0.000 0.984 21 R CB -0.429 29.756 30.300 -0.192 0.000 0.873 21 R HN 0.405 nan 8.270 nan 0.000 0.456 22 Q N 0.085 119.836 119.800 -0.082 0.000 2.319 22 Q HA 0.128 4.471 4.340 0.004 0.000 0.209 22 Q C 0.261 176.244 176.000 -0.028 0.000 0.884 22 Q CA -0.163 55.604 55.803 -0.060 0.000 0.938 22 Q CB 0.653 29.337 28.738 -0.090 0.000 1.098 22 Q HN 0.427 nan 8.270 nan 0.000 0.517 23 Q N 1.150 120.950 119.800 0.001 0.000 2.261 23 Q HA 0.216 4.559 4.340 0.004 0.000 0.252 23 Q C -0.781 175.270 176.000 0.084 0.000 0.915 23 Q CA -0.292 55.516 55.803 0.008 0.000 0.915 23 Q CB 0.779 29.497 28.738 -0.033 0.000 1.204 23 Q HN -0.035 nan 8.270 nan 0.000 0.421 24 R N 2.815 123.367 120.500 0.086 0.000 2.854 24 R HA 0.483 4.826 4.340 0.004 0.000 0.271 24 R C -0.775 175.625 176.300 0.167 0.000 0.994 24 R CA -0.921 55.246 56.100 0.112 0.000 0.945 24 R CB 1.483 31.806 30.300 0.038 0.000 1.194 24 R HN 0.702 nan 8.270 nan 0.000 0.476 25 R N 1.412 121.964 120.500 0.085 0.000 2.490 25 R HA 0.157 4.499 4.340 0.004 0.000 0.280 25 R C -0.024 176.245 176.300 -0.052 0.000 1.077 25 R CA -0.524 55.572 56.100 -0.007 0.000 1.065 25 R CB 0.662 30.862 30.300 -0.167 0.000 1.003 25 R HN 0.074 nan 8.270 nan 0.000 0.470 26 K N 4.243 124.585 120.400 -0.096 0.000 2.243 26 K HA 0.035 4.358 4.320 0.004 0.000 0.232 26 K C -0.235 176.251 176.600 -0.190 0.000 1.237 26 K CA 0.251 56.455 56.287 -0.137 0.000 1.161 26 K CB -0.631 31.762 32.500 -0.179 0.000 1.505 26 K HN 0.642 nan 8.250 nan 0.000 0.271 27 D N -0.646 119.674 120.400 -0.133 0.000 2.566 27 D HA 0.324 4.966 4.640 0.004 0.000 0.254 27 D C -2.119 174.133 176.300 -0.079 0.000 1.090 27 D CA -1.794 52.130 54.000 -0.126 0.000 1.034 27 D CB 1.152 41.878 40.800 -0.123 0.000 1.434 27 D HN -0.205 nan 8.370 nan 0.000 0.509 28 P HA -0.135 nan 4.420 nan 0.000 0.214 28 P C 1.460 178.740 177.300 -0.034 0.000 1.163 28 P CA 1.762 64.838 63.100 -0.040 0.000 0.883 28 P CB 0.205 31.886 31.700 -0.032 0.000 0.788 29 Q N -0.660 119.118 119.800 -0.037 0.000 2.181 29 Q HA -0.168 4.175 4.340 0.004 0.000 0.205 29 Q C 0.037 176.020 176.000 -0.028 0.000 0.980 29 Q CA 0.926 56.711 55.803 -0.029 0.000 0.862 29 Q CB -0.432 28.287 28.738 -0.031 0.000 0.905 29 Q HN 0.367 nan 8.270 nan 0.000 0.429 30 E N 0.484 120.663 120.200 -0.036 0.000 2.372 30 E HA -0.126 4.227 4.350 0.004 0.000 0.254 30 E C -0.781 175.806 176.600 -0.022 0.000 1.102 30 E CA 0.295 56.678 56.400 -0.029 0.000 0.740 30 E CB -1.875 27.814 29.700 -0.018 0.000 1.292 30 E HN 0.472 nan 8.360 nan 0.000 0.394 31 T N -1.658 112.876 114.554 -0.034 0.000 2.926 31 T HA 0.331 4.683 4.350 0.004 0.000 0.307 31 T C -2.034 172.655 174.700 -0.018 0.000 1.059 31 T CA -1.416 60.666 62.100 -0.030 0.000 1.122 31 T CB 0.820 69.661 68.868 -0.046 0.000 0.972 31 T HN -0.175 nan 8.240 nan 0.000 0.545 32 P HA -0.031 nan 4.420 nan 0.000 0.266 32 P C -0.089 177.226 177.300 0.025 0.000 1.186 32 P CA -0.060 63.055 63.100 0.025 0.000 0.767 32 P CB 0.188 31.901 31.700 0.022 0.000 0.820 33 Y N 3.013 123.277 120.300 -0.059 0.000 2.439 33 Y HA -0.149 4.403 4.550 0.004 0.000 0.292 33 Y C 1.847 177.668 175.900 -0.132 0.000 1.130 33 Y CA 1.176 59.215 58.100 -0.101 0.000 1.254 33 Y CB -0.384 37.990 38.460 -0.143 0.000 1.000 33 Y HN 0.035 nan 8.280 nan 0.000 0.554 34 V N 0.693 120.630 119.914 0.037 0.000 2.469 34 V HA -0.358 3.765 4.120 0.004 0.000 0.251 34 V C 1.948 178.020 176.094 -0.036 0.000 1.064 34 V CA 1.919 64.223 62.300 0.006 0.000 1.066 34 V CB -0.733 31.133 31.823 0.071 0.000 0.667 34 V HN 0.462 nan 8.190 nan 0.000 0.461 35 N N -0.036 118.631 118.700 -0.054 0.000 2.069 35 N HA -0.205 4.537 4.740 0.004 0.000 0.191 35 N C 1.768 177.224 175.510 -0.090 0.000 1.031 35 N CA 1.934 54.948 53.050 -0.060 0.000 0.852 35 N CB -0.680 37.771 38.487 -0.060 0.000 1.018 35 N HN 0.714 nan 8.380 nan 0.000 0.423 36 H N 1.448 120.343 119.070 -0.291 0.000 2.257 36 H HA -0.143 4.415 4.556 0.004 0.000 0.292 36 H C 2.059 177.316 175.328 -0.119 0.000 1.075 36 H CA 2.913 58.770 56.048 -0.318 0.000 1.212 36 H CB -0.745 28.575 29.762 -0.736 0.000 1.354 36 H HN 0.035 nan 8.280 nan 0.000 0.497 37 V N -0.547 119.220 119.914 -0.244 0.000 2.317 37 V HA -0.285 3.837 4.120 0.004 0.000 0.251 37 V C 2.612 178.647 176.094 -0.099 0.000 1.065 37 V CA 2.314 64.574 62.300 -0.066 0.000 1.049 37 V CB -1.075 30.816 31.823 0.112 0.000 0.651 37 V HN 0.512 nan 8.190 nan 0.000 0.450 38 I N 1.015 121.539 120.570 -0.076 0.000 2.142 38 I HA -0.238 3.934 4.170 0.004 0.000 0.240 38 I C 2.703 178.773 176.117 -0.079 0.000 1.078 38 I CA 2.478 63.750 61.300 -0.046 0.000 1.343 38 I CB -0.873 37.116 38.000 -0.018 0.000 1.046 38 I HN 0.412 nan 8.210 nan 0.000 0.405 39 N N 0.349 118.983 118.700 -0.109 0.000 2.091 39 N HA -0.196 4.546 4.740 0.004 0.000 0.193 39 N C 1.874 177.299 175.510 -0.141 0.000 1.021 39 N CA 1.350 54.338 53.050 -0.103 0.000 0.862 39 N CB -0.056 38.378 38.487 -0.088 0.000 1.018 39 N HN 0.097 nan 8.380 nan 0.000 0.429 40 V N 0.169 119.932 119.914 -0.251 0.000 2.261 40 V HA -0.233 3.889 4.120 0.004 0.000 0.246 40 V C 2.392 178.365 176.094 -0.201 0.000 1.047 40 V CA 1.794 63.913 62.300 -0.301 0.000 1.015 40 V CB -0.631 30.837 31.823 -0.591 0.000 0.642 40 V HN 0.339 nan 8.190 nan 0.000 0.446 41 S N -0.692 114.922 115.700 -0.145 0.000 2.383 41 S HA -0.195 4.277 4.470 0.004 0.000 0.227 41 S C 2.030 176.617 174.600 -0.023 0.000 1.026 41 S CA 2.159 60.325 58.200 -0.055 0.000 0.981 41 S CB -0.363 62.846 63.200 0.015 0.000 0.818 41 S HN 0.727 nan 8.310 nan 0.000 0.472 42 T N 2.515 117.051 114.554 -0.029 0.000 2.821 42 T HA 0.068 4.421 4.350 0.004 0.000 0.267 42 T C 1.706 176.385 174.700 -0.035 0.000 1.046 42 T CA 1.286 63.376 62.100 -0.018 0.000 1.139 42 T CB -0.366 68.492 68.868 -0.016 0.000 0.871 42 T HN 0.398 nan 8.240 nan 0.000 0.454 43 I N 1.153 121.691 120.570 -0.054 0.000 2.145 43 I HA -0.227 3.946 4.170 0.004 0.000 0.244 43 I C 2.278 178.369 176.117 -0.044 0.000 1.075 43 I CA 1.479 62.748 61.300 -0.051 0.000 1.332 43 I CB -0.519 37.442 38.000 -0.065 0.000 1.033 43 I HN 0.238 nan 8.210 nan 0.000 0.410 44 L N -0.431 120.763 121.223 -0.048 0.000 2.056 44 L HA -0.201 4.142 4.340 0.004 0.000 0.207 44 L C 2.740 179.589 176.870 -0.034 0.000 1.078 44 L CA 1.424 56.240 54.840 -0.040 0.000 0.749 44 L CB -0.763 41.272 42.059 -0.040 0.000 0.901 44 L HN 0.265 nan 8.230 nan 0.000 0.433 45 S N 0.009 115.690 115.700 -0.032 0.000 2.344 45 S HA -0.140 4.332 4.470 0.004 0.000 0.217 45 S C 1.943 176.522 174.600 -0.036 0.000 1.033 45 S CA 1.571 59.748 58.200 -0.038 0.000 1.017 45 S CB -0.216 62.961 63.200 -0.039 0.000 0.941 45 S HN 0.139 nan 8.310 nan 0.000 0.430 46 V N 1.993 121.889 119.914 -0.031 0.000 2.229 46 V HA -0.104 4.018 4.120 0.004 0.000 0.243 46 V C 2.590 178.668 176.094 -0.026 0.000 1.042 46 V CA 2.189 64.473 62.300 -0.027 0.000 1.000 46 V CB -0.901 30.908 31.823 -0.023 0.000 0.637 46 V HN 0.534 nan 8.190 nan 0.000 0.446 47 E N 0.564 120.748 120.200 -0.027 0.000 2.051 47 E HA -0.035 4.318 4.350 0.004 0.000 0.189 47 E C 2.050 178.636 176.600 -0.024 0.000 0.979 47 E CA 1.173 57.558 56.400 -0.025 0.000 0.803 47 E CB -0.296 29.388 29.700 -0.026 0.000 0.761 47 E HN 0.528 nan 8.360 nan 0.000 0.451 48 A N 0.802 123.606 122.820 -0.026 0.000 2.238 48 A HA 0.049 4.371 4.320 0.004 0.000 0.208 48 A C 1.001 178.570 177.584 -0.025 0.000 1.177 48 A CA 0.092 52.114 52.037 -0.024 0.000 0.804 48 A CB -0.773 18.211 19.000 -0.026 0.000 0.823 48 A HN 0.466 nan 8.150 nan 0.000 0.482 49 C N 0.006 119.290 119.300 -0.027 0.000 3.886 49 C HA -0.149 4.314 4.460 0.004 0.000 0.295 49 C C 0.377 175.347 174.990 -0.033 0.000 1.411 49 C CA -0.998 58.002 59.018 -0.030 0.000 2.059 49 C CB -3.080 24.645 27.740 -0.025 0.000 1.329 49 C HN 0.492 nan 8.230 nan 0.000 0.670 50 I N 2.033 122.581 120.570 -0.037 0.000 2.416 50 I HA 0.238 4.411 4.170 0.004 0.000 0.288 50 I C 1.523 177.608 176.117 -0.054 0.000 1.051 50 I CA 0.789 62.066 61.300 -0.039 0.000 1.375 50 I CB 1.104 39.084 38.000 -0.033 0.000 1.407 50 I HN 0.629 nan 8.210 nan 0.000 0.516 51 T N -0.018 114.504 114.554 -0.054 0.000 3.134 51 T HA 0.133 4.486 4.350 0.004 0.000 0.260 51 T C 0.181 174.834 174.700 -0.078 0.000 1.027 51 T CA -0.459 61.598 62.100 -0.073 0.000 0.913 51 T CB -0.281 68.549 68.868 -0.063 0.000 1.046 51 T HN 0.470 nan 8.240 nan 0.000 0.553 52 D N 0.898 121.263 120.400 -0.059 0.000 2.392 52 D HA 0.258 4.901 4.640 0.004 0.000 0.228 52 D C 1.069 177.348 176.300 -0.034 0.000 1.074 52 D CA -0.514 53.458 54.000 -0.046 0.000 0.838 52 D CB 1.319 42.103 40.800 -0.026 0.000 1.067 52 D HN 0.104 nan 8.370 nan 0.000 0.511 53 E N 2.214 122.389 120.200 -0.041 0.000 2.153 53 E HA -0.126 4.226 4.350 0.004 0.000 0.194 53 E C 1.940 178.582 176.600 0.070 0.000 0.988 53 E CA 0.813 57.223 56.400 0.017 0.000 0.811 53 E CB 0.063 29.771 29.700 0.013 0.000 0.746 53 E HN 0.735 nan 8.360 nan 0.000 0.466 54 G N 0.672 109.492 108.800 0.034 0.000 2.499 54 G HA2 -0.230 3.733 3.960 0.004 0.000 0.221 54 G HA3 -0.230 3.733 3.960 0.004 0.000 0.221 54 G C 1.597 176.514 174.900 0.029 0.000 1.109 54 G CA 0.780 45.899 45.100 0.032 0.000 0.749 54 G HN 0.142 nan 8.290 nan 0.000 0.568 55 V N 0.201 120.131 119.914 0.028 0.000 2.685 55 V HA 0.107 4.230 4.120 0.004 0.000 0.244 55 V C 2.735 178.853 176.094 0.040 0.000 1.054 55 V CA 0.650 62.964 62.300 0.022 0.000 1.076 55 V CB -0.116 31.711 31.823 0.006 0.000 0.725 55 V HN 0.310 nan 8.190 nan 0.000 0.467 56 L N -0.756 120.518 121.223 0.085 0.000 2.093 56 L HA -0.152 4.191 4.340 0.004 0.000 0.208 56 L C 2.433 179.421 176.870 0.197 0.000 1.085 56 L CA 1.676 56.626 54.840 0.183 0.000 0.755 56 L CB -0.458 41.752 42.059 0.252 0.000 0.904 56 L HN 0.309 nan 8.230 nan 0.000 0.435 57 M N -0.774 118.902 119.600 0.125 0.000 2.236 57 M HA -0.037 4.446 4.480 0.004 0.000 0.266 57 M C 2.533 178.760 176.300 -0.121 0.000 1.070 57 M CA 1.346 56.563 55.300 -0.138 0.000 1.137 57 M CB -0.389 32.083 32.600 -0.212 0.000 1.378 57 M HN 0.250 nan 8.290 nan 0.000 0.426 58 A N 0.783 123.584 122.820 -0.030 0.000 1.908 58 A HA -0.105 4.217 4.320 0.004 0.000 0.218 58 A C 2.383 180.000 177.584 0.054 0.000 1.181 58 A CA 2.072 54.117 52.037 0.013 0.000 0.627 58 A CB -0.974 18.046 19.000 0.034 0.000 0.818 58 A HN 0.482 nan 8.150 nan 0.000 0.445 59 A N -0.468 122.368 122.820 0.027 0.000 1.930 59 A HA 0.007 4.329 4.320 0.004 0.000 0.217 59 A C 2.116 179.756 177.584 0.094 0.000 1.175 59 A CA 1.356 53.392 52.037 -0.001 0.000 0.627 59 A CB -0.563 18.386 19.000 -0.085 0.000 0.815 59 A HN 0.474 nan 8.150 nan 0.000 0.443 60 L N -1.002 120.238 121.223 0.027 0.000 2.191 60 L HA -0.106 4.237 4.340 0.004 0.000 0.212 60 L C 1.264 178.219 176.870 0.142 0.000 1.103 60 L CA 0.878 55.735 54.840 0.028 0.000 0.769 60 L CB -0.245 41.717 42.059 -0.161 0.000 0.908 60 L HN 0.372 nan 8.230 nan 0.000 0.438 61 L N -0.904 120.396 121.223 0.129 0.000 2.910 61 L HA 0.065 4.407 4.340 0.004 0.000 0.252 61 L C 1.552 178.556 176.870 0.224 0.000 1.195 61 L CA -0.260 54.684 54.840 0.173 0.000 1.003 61 L CB -0.275 41.832 42.059 0.080 0.000 1.328 61 L HN 0.255 nan 8.230 nan 0.000 0.540 62 H N -1.382 117.773 119.070 0.141 0.000 2.611 62 H HA 0.063 4.621 4.556 0.004 0.000 0.283 62 H C -0.302 175.158 175.328 0.219 0.000 1.075 62 H CA 0.429 56.571 56.048 0.157 0.000 1.184 62 H CB 0.122 29.954 29.762 0.115 0.000 1.294 62 H HN 0.343 nan 8.280 nan 0.000 0.619 63 D N -0.065 120.313 120.400 -0.037 0.000 2.489 63 D HA -0.029 4.614 4.640 0.004 0.000 0.343 63 D C 1.979 178.344 176.300 0.109 0.000 1.295 63 D CA 0.585 54.582 54.000 -0.006 0.000 0.908 63 D CB 0.308 41.081 40.800 -0.046 0.000 1.382 63 D HN 0.282 nan 8.370 nan 0.000 0.468 64 V N -0.359 119.620 119.914 0.108 0.000 2.244 64 V HA -0.136 3.986 4.120 0.004 0.000 0.244 64 V C 2.208 178.266 176.094 -0.061 0.000 1.042 64 V CA 1.136 63.397 62.300 -0.065 0.000 1.006 64 V CB -1.422 30.417 31.823 0.026 0.000 0.641 64 V HN -0.010 nan 8.190 nan 0.000 0.446 65 V N 0.465 120.364 119.914 -0.025 0.000 3.026 65 V HA -0.143 3.980 4.120 0.004 0.000 0.265 65 V C 2.525 178.534 176.094 -0.140 0.000 1.121 65 V CA 2.169 64.381 62.300 -0.147 0.000 1.142 65 V CB -1.031 30.616 31.823 -0.292 0.000 0.730 65 V HN 0.704 nan 8.190 nan 0.000 0.503 66 E N -0.297 119.872 120.200 -0.051 0.000 2.206 66 E HA -0.056 4.296 4.350 0.004 0.000 0.195 66 E C 1.084 177.653 176.600 -0.051 0.000 0.935 66 E CA 0.529 56.912 56.400 -0.029 0.000 0.875 66 E CB 0.361 30.081 29.700 0.033 0.000 0.841 66 E HN 0.591 nan 8.360 nan 0.000 0.477 67 D N 0.498 120.858 120.400 -0.065 0.000 2.398 67 D HA 0.021 4.664 4.640 0.004 0.000 0.210 67 D C 0.795 177.018 176.300 -0.129 0.000 1.094 67 D CA 0.319 54.256 54.000 -0.105 0.000 0.839 67 D CB 1.087 41.785 40.800 -0.170 0.000 0.963 67 D HN 0.177 nan 8.370 nan 0.000 0.506 68 T N -1.362 113.104 114.554 -0.147 0.000 2.804 68 T HA 0.208 4.560 4.350 0.004 0.000 0.272 68 T C 0.367 174.986 174.700 -0.134 0.000 0.986 68 T CA -0.737 61.258 62.100 -0.176 0.000 0.999 68 T CB 1.856 70.556 68.868 -0.280 0.000 1.307 68 T HN -0.141 nan 8.240 nan 0.000 0.586 69 D N -0.161 120.164 120.400 -0.126 0.000 2.460 69 D HA 0.343 4.986 4.640 0.004 0.000 0.229 69 D C 0.604 176.861 176.300 -0.072 0.000 1.170 69 D CA -0.507 53.436 54.000 -0.094 0.000 0.827 69 D CB -0.259 40.491 40.800 -0.083 0.000 0.973 69 D HN 0.687 nan 8.370 nan 0.000 0.496 70 A N 0.702 123.481 122.820 -0.069 0.000 2.252 70 A HA 0.644 4.967 4.320 0.004 0.000 0.305 70 A C 0.210 177.738 177.584 -0.093 0.000 1.097 70 A CA -0.489 51.543 52.037 -0.009 0.000 0.849 70 A CB 1.060 20.123 19.000 0.104 0.000 1.142 70 A HN 0.314 nan 8.150 nan 0.000 0.499 71 S N -1.370 114.286 115.700 -0.073 0.000 2.569 71 S HA 0.574 5.047 4.470 0.004 0.000 0.280 71 S C -0.068 174.479 174.600 -0.088 0.000 1.111 71 S CA -0.562 57.526 58.200 -0.187 0.000 0.887 71 S CB 0.589 63.730 63.200 -0.099 0.000 1.095 71 S HN 0.435 nan 8.310 nan 0.000 0.476 72 F N 1.027 120.999 119.950 0.037 0.000 2.287 72 F HA -0.042 4.487 4.527 0.004 0.000 0.301 72 F C 2.422 178.230 175.800 0.013 0.000 1.069 72 F CA 1.588 59.607 58.000 0.032 0.000 1.372 72 F CB -0.565 38.453 39.000 0.030 0.000 1.056 72 F HN 0.886 nan 8.300 nan 0.000 0.523 73 E N 0.390 120.685 120.200 0.158 0.000 2.076 73 E HA -0.165 4.188 4.350 0.004 0.000 0.190 73 E C 1.696 178.308 176.600 0.021 0.000 0.979 73 E CA 1.245 57.693 56.400 0.080 0.000 0.807 73 E CB -0.036 29.697 29.700 0.056 0.000 0.761 73 E HN 0.278 nan 8.360 nan 0.000 0.454 74 D N 0.481 120.890 120.400 0.016 0.000 2.123 74 D HA -0.156 4.486 4.640 0.004 0.000 0.196 74 D C 2.128 178.335 176.300 -0.155 0.000 0.992 74 D CA 1.364 55.350 54.000 -0.023 0.000 0.833 74 D CB -0.120 40.730 40.800 0.085 0.000 0.954 74 D HN 0.169 nan 8.370 nan 0.000 0.455 75 V N 1.438 121.310 119.914 -0.071 0.000 2.358 75 V HA -0.168 3.954 4.120 0.004 0.000 0.246 75 V C 2.481 178.539 176.094 -0.061 0.000 1.047 75 V CA 1.369 63.647 62.300 -0.038 0.000 1.035 75 V CB -0.365 31.564 31.823 0.178 0.000 0.658 75 V HN 0.079 nan 8.190 nan 0.000 0.452 76 E N 1.339 121.537 120.200 -0.004 0.000 2.017 76 E HA -0.226 4.126 4.350 0.004 0.000 0.193 76 E C 2.310 178.865 176.600 -0.076 0.000 0.997 76 E CA 1.836 58.234 56.400 -0.003 0.000 0.804 76 E CB -0.239 29.481 29.700 0.034 0.000 0.757 76 E HN 0.803 nan 8.360 nan 0.000 0.448 77 K N 0.101 120.439 120.400 -0.103 0.000 2.362 77 K HA -0.042 4.280 4.320 0.004 0.000 0.200 77 K C 2.157 178.626 176.600 -0.220 0.000 1.046 77 K CA 0.845 57.060 56.287 -0.121 0.000 0.952 77 K CB -0.016 32.431 32.500 -0.088 0.000 0.753 77 K HN 0.095 nan 8.250 nan 0.000 0.466 78 L N -0.736 120.236 121.223 -0.418 0.000 2.262 78 L HA 0.173 4.515 4.340 0.004 0.000 0.197 78 L C 1.336 177.740 176.870 -0.777 0.000 1.073 78 L CA 0.508 54.891 54.840 -0.763 0.000 0.800 78 L CB 0.148 41.376 42.059 -1.385 0.000 0.987 78 L HN 0.095 nan 8.230 nan 0.000 0.470 79 F N -0.404 119.501 119.950 -0.074 0.000 2.682 79 F HA 0.487 5.017 4.527 0.004 0.000 0.308 79 F C 1.098 176.884 175.800 -0.024 0.000 1.093 79 F CA 0.046 58.015 58.000 -0.051 0.000 1.244 79 F CB 0.484 39.439 39.000 -0.075 0.000 1.052 79 F HN 0.086 nan 8.300 nan 0.000 0.573 80 G N 1.799 110.634 108.800 0.059 0.000 2.712 80 G HA2 -0.163 3.799 3.960 0.004 0.000 0.683 80 G HA3 -0.163 3.799 3.960 0.004 0.000 0.683 80 G C -2.257 172.678 174.900 0.059 0.000 1.320 80 G CA -0.499 44.631 45.100 0.050 0.000 0.847 80 G HN -0.044 nan 8.290 nan 0.000 0.553 81 P HA 0.011 nan 4.420 nan 0.000 0.224 81 P C 1.265 178.581 177.300 0.027 0.000 1.157 81 P CA 1.673 64.788 63.100 0.026 0.000 0.799 81 P CB -0.068 31.639 31.700 0.011 0.000 0.809 82 D N 1.174 121.595 120.400 0.034 0.000 2.133 82 D HA -0.144 4.498 4.640 0.004 0.000 0.195 82 D C 1.906 178.227 176.300 0.036 0.000 0.997 82 D CA 1.880 55.898 54.000 0.031 0.000 0.840 82 D CB -1.035 39.786 40.800 0.036 0.000 0.947 82 D HN 0.238 nan 8.370 nan 0.000 0.452 83 V N -0.711 119.239 119.914 0.060 0.000 2.992 83 V HA 0.014 4.136 4.120 0.004 0.000 0.250 83 V C 2.765 178.904 176.094 0.076 0.000 1.090 83 V CA 0.675 63.014 62.300 0.065 0.000 1.101 83 V CB -0.587 31.281 31.823 0.076 0.000 0.743 83 V HN 0.417 nan 8.190 nan 0.000 0.468 84 C N 2.319 121.667 119.300 0.081 0.000 2.411 84 C HA 0.043 4.506 4.460 0.004 0.000 0.279 84 C C 2.883 177.864 174.990 -0.015 0.000 1.288 84 C CA 1.109 60.171 59.018 0.074 0.000 1.764 84 C CB -1.793 25.982 27.740 0.059 0.000 1.974 84 C HN 0.662 nan 8.230 nan 0.000 0.498 85 G N 0.543 109.331 108.800 -0.019 0.000 2.404 85 G HA2 -0.064 3.899 3.960 0.004 0.000 0.215 85 G HA3 -0.064 3.899 3.960 0.004 0.000 0.215 85 G C 1.608 176.486 174.900 -0.036 0.000 1.174 85 G CA 1.011 46.080 45.100 -0.052 0.000 0.780 85 G HN 0.582 nan 8.290 nan 0.000 0.537 86 L N 0.270 121.496 121.223 0.005 0.000 2.217 86 L HA 0.011 4.354 4.340 0.004 0.000 0.211 86 L C 2.851 179.756 176.870 0.058 0.000 1.107 86 L CA 0.096 54.951 54.840 0.026 0.000 0.783 86 L CB -0.272 41.806 42.059 0.032 0.000 0.919 86 L HN 0.069 nan 8.230 nan 0.000 0.442 87 V N -0.114 119.849 119.914 0.081 0.000 2.548 87 V HA -0.197 3.925 4.120 0.004 0.000 0.249 87 V C 2.658 178.857 176.094 0.176 0.000 1.055 87 V CA 1.456 63.852 62.300 0.161 0.000 1.065 87 V CB -0.535 31.422 31.823 0.224 0.000 0.681 87 V HN 0.438 nan 8.190 nan 0.000 0.462 88 R N 0.065 120.556 120.500 -0.016 0.000 2.119 88 R HA -0.115 4.228 4.340 0.004 0.000 0.222 88 R C 2.146 178.409 176.300 -0.062 0.000 1.088 88 R CA 1.380 57.330 56.100 -0.250 0.000 0.984 88 R CB -0.076 29.826 30.300 -0.662 0.000 0.884 88 R HN 0.559 nan 8.270 nan 0.000 0.447 89 E N 0.265 120.450 120.200 -0.024 0.000 2.338 89 E HA -0.093 4.260 4.350 0.004 0.000 0.197 89 E C 1.226 177.864 176.600 0.063 0.000 1.007 89 E CA 1.012 57.419 56.400 0.011 0.000 0.849 89 E CB 0.381 30.085 29.700 0.007 0.000 0.774 89 E HN 0.318 nan 8.360 nan 0.000 0.506 90 V N -3.012 116.965 119.914 0.106 0.000 3.380 90 V HA 0.263 4.386 4.120 0.004 0.000 0.307 90 V C 0.404 176.609 176.094 0.184 0.000 1.434 90 V CA -0.451 61.936 62.300 0.146 0.000 1.075 90 V CB 0.882 32.804 31.823 0.166 0.000 0.954 90 V HN -0.136 nan 8.190 nan 0.000 0.444 91 T N 2.231 116.903 114.554 0.197 0.000 2.837 91 T HA 0.475 4.828 4.350 0.004 0.000 0.285 91 T C -0.600 174.216 174.700 0.193 0.000 0.984 91 T CA 0.014 62.251 62.100 0.228 0.000 1.049 91 T CB 1.418 70.505 68.868 0.366 0.000 0.947 91 T HN 0.362 nan 8.240 nan 0.000 0.472 92 D N 1.699 122.195 120.400 0.160 0.000 2.283 92 D HA 0.183 4.826 4.640 0.004 0.000 0.248 92 D C -0.074 176.296 176.300 0.116 0.000 1.072 92 D CA -0.487 53.592 54.000 0.131 0.000 0.929 92 D CB 0.841 41.710 40.800 0.116 0.000 1.182 92 D HN 0.405 nan 8.370 nan 0.000 0.433 93 D N 0.928 121.387 120.400 0.098 0.000 2.374 93 D HA 0.006 4.649 4.640 0.004 0.000 0.240 93 D C 0.237 176.568 176.300 0.051 0.000 1.229 93 D CA -0.114 53.935 54.000 0.082 0.000 0.895 93 D CB 0.378 41.222 40.800 0.073 0.000 1.046 93 D HN 0.104 nan 8.370 nan 0.000 0.498 94 K N 1.565 121.988 120.400 0.037 0.000 2.591 94 K HA -0.022 4.301 4.320 0.004 0.000 0.197 94 K C 1.304 177.909 176.600 0.008 0.000 1.026 94 K CA 0.123 56.419 56.287 0.016 0.000 1.127 94 K CB 0.140 32.639 32.500 -0.000 0.000 0.871 94 K HN 0.340 nan 8.250 nan 0.000 0.507 95 S N -0.530 115.180 115.700 0.017 0.000 2.517 95 S HA 0.093 4.565 4.470 0.004 0.000 0.214 95 S C 0.538 175.144 174.600 0.011 0.000 0.991 95 S CA -0.322 57.886 58.200 0.012 0.000 0.906 95 S CB 0.125 63.336 63.200 0.019 0.000 0.789 95 S HN -0.031 nan 8.310 nan 0.000 0.513 96 L N 2.630 123.861 121.223 0.014 0.000 2.379 96 L HA 0.534 4.876 4.340 0.004 0.000 0.269 96 L C 0.392 177.261 176.870 -0.002 0.000 1.084 96 L CA -0.370 54.475 54.840 0.009 0.000 0.802 96 L CB 0.636 42.705 42.059 0.017 0.000 1.175 96 L HN 0.108 nan 8.230 nan 0.000 0.448 97 E N 0.902 121.096 120.200 -0.009 0.000 2.415 97 E HA -0.064 4.288 4.350 0.004 0.000 0.262 97 E C 0.806 177.387 176.600 -0.033 0.000 1.038 97 E CA -0.086 56.302 56.400 -0.021 0.000 0.921 97 E CB 0.639 30.324 29.700 -0.024 0.000 0.950 97 E HN 0.352 nan 8.360 nan 0.000 0.438 98 K N 2.152 122.527 120.400 -0.042 0.000 2.090 98 K HA -0.282 4.040 4.320 0.004 0.000 0.218 98 K C 1.620 178.160 176.600 -0.101 0.000 1.055 98 K CA 1.923 58.173 56.287 -0.062 0.000 0.941 98 K CB 0.043 32.505 32.500 -0.064 0.000 0.722 98 K HN 0.302 nan 8.250 nan 0.000 0.458 99 Q N -0.163 119.577 119.800 -0.101 0.000 2.083 99 Q HA -0.119 4.223 4.340 0.004 0.000 0.198 99 Q C 2.084 178.028 176.000 -0.093 0.000 0.969 99 Q CA 1.589 57.315 55.803 -0.128 0.000 0.838 99 Q CB -0.395 28.280 28.738 -0.104 0.000 0.900 99 Q HN 0.482 nan 8.270 nan 0.000 0.436 100 E N 1.263 121.433 120.200 -0.049 0.000 2.219 100 E HA -0.177 4.176 4.350 0.004 0.000 0.198 100 E C 1.793 178.393 176.600 0.000 0.000 0.998 100 E CA 1.219 57.608 56.400 -0.018 0.000 0.818 100 E CB 0.007 29.703 29.700 -0.007 0.000 0.741 100 E HN 0.194 nan 8.360 nan 0.000 0.477 101 R N -0.323 120.170 120.500 -0.011 0.000 2.115 101 R HA 0.024 4.366 4.340 0.004 0.000 0.226 101 R C 2.165 178.503 176.300 0.062 0.000 1.100 101 R CA 1.302 57.418 56.100 0.027 0.000 0.980 101 R CB 0.017 30.330 30.300 0.021 0.000 0.875 101 R HN 0.121 nan 8.270 nan 0.000 0.445 102 K N 0.216 120.588 120.400 -0.046 0.000 2.116 102 K HA -0.052 4.271 4.320 0.004 0.000 0.203 102 K C 2.025 178.786 176.600 0.269 0.000 1.052 102 K CA 0.814 57.079 56.287 -0.038 0.000 0.952 102 K CB -0.022 31.961 32.500 -0.861 0.000 0.729 102 K HN 0.170 nan 8.250 nan 0.000 0.446 103 R N 0.686 121.242 120.500 0.094 0.000 2.092 103 R HA -0.052 4.290 4.340 0.004 0.000 0.231 103 R C 2.207 178.586 176.300 0.131 0.000 1.119 103 R CA 0.722 56.895 56.100 0.121 0.000 0.970 103 R CB -0.316 30.012 30.300 0.047 0.000 0.864 103 R HN 0.027 nan 8.270 nan 0.000 0.440 104 L N 0.952 122.243 121.223 0.113 0.000 2.313 104 L HA -0.071 4.272 4.340 0.004 0.000 0.214 104 L C 2.311 179.254 176.870 0.121 0.000 1.119 104 L CA 1.411 56.309 54.840 0.097 0.000 0.809 104 L CB -0.171 41.934 42.059 0.077 0.000 0.933 104 L HN 0.104 nan 8.230 nan 0.000 0.449 105 Q N -0.822 119.093 119.800 0.192 0.000 2.230 105 Q HA -0.104 4.239 4.340 0.004 0.000 0.202 105 Q C 2.076 178.139 176.000 0.105 0.000 0.963 105 Q CA 1.234 57.153 55.803 0.192 0.000 0.866 105 Q CB 0.058 29.015 28.738 0.365 0.000 0.931 105 Q HN 0.566 nan 8.270 nan 0.000 0.452 106 I N 0.181 120.822 120.570 0.117 0.000 2.500 106 I HA -0.164 4.008 4.170 0.004 0.000 0.252 106 I C 1.895 178.027 176.117 0.026 0.000 1.142 106 I CA 0.560 61.880 61.300 0.034 0.000 1.451 106 I CB -0.086 37.947 38.000 0.056 0.000 1.093 106 I HN 0.167 nan 8.210 nan 0.000 0.430 107 E N 1.078 121.307 120.200 0.047 0.000 2.021 107 E HA -0.096 4.257 4.350 0.004 0.000 0.189 107 E C 1.567 178.183 176.600 0.027 0.000 0.980 107 E CA 0.923 57.343 56.400 0.032 0.000 0.803 107 E CB -0.482 29.241 29.700 0.037 0.000 0.766 107 E HN 0.452 nan 8.360 nan 0.000 0.449 108 N N 1.417 120.139 118.700 0.037 0.000 2.573 108 N HA -0.033 4.709 4.740 0.004 0.000 0.187 108 N C 1.530 177.055 175.510 0.024 0.000 1.107 108 N CA 0.711 53.780 53.050 0.032 0.000 0.918 108 N CB -0.140 38.373 38.487 0.043 0.000 0.966 108 N HN 0.112 nan 8.380 nan 0.000 0.448 109 A N 1.726 124.556 122.820 0.018 0.000 1.842 109 A HA -0.157 4.165 4.320 0.004 0.000 0.217 109 A C 2.429 180.013 177.584 0.001 0.000 1.206 109 A CA 2.365 54.404 52.037 0.004 0.000 0.630 109 A CB -1.189 17.800 19.000 -0.019 0.000 0.839 109 A HN 0.307 nan 8.150 nan 0.000 0.447 110 A N -0.402 122.417 122.820 -0.003 0.000 1.948 110 A HA -0.213 4.110 4.320 0.004 0.000 0.220 110 A C 2.032 179.616 177.584 0.001 0.000 1.177 110 A CA 2.006 54.041 52.037 -0.003 0.000 0.636 110 A CB -0.556 18.441 19.000 -0.005 0.000 0.815 110 A HN 0.620 nan 8.150 nan 0.000 0.449 111 K N 0.655 121.057 120.400 0.004 0.000 2.362 111 K HA 0.018 4.341 4.320 0.004 0.000 0.200 111 K C 0.752 177.355 176.600 0.005 0.000 1.046 111 K CA 0.486 56.775 56.287 0.005 0.000 0.952 111 K CB -0.167 32.337 32.500 0.007 0.000 0.753 111 K HN 0.414 nan 8.250 nan 0.000 0.466 112 S N 1.148 116.852 115.700 0.007 0.000 2.612 112 S HA 0.023 4.496 4.470 0.004 0.000 0.253 112 S C 0.487 175.090 174.600 0.005 0.000 1.346 112 S CA -0.585 57.621 58.200 0.009 0.000 0.976 112 S CB 0.752 63.961 63.200 0.014 0.000 0.949 112 S HN 0.361 nan 8.310 nan 0.000 0.584 113 S N -0.717 114.986 115.700 0.005 0.000 2.654 113 S HA 0.239 4.712 4.470 0.004 0.000 0.283 113 S C 1.215 175.816 174.600 0.002 0.000 1.180 113 S CA -0.769 57.432 58.200 0.002 0.000 1.021 113 S CB 0.789 63.989 63.200 0.001 0.000 1.018 113 S HN 0.816 nan 8.310 nan 0.000 0.532 114 C N 1.838 121.138 119.300 0.000 0.000 2.385 114 C HA -0.147 4.315 4.460 0.004 0.000 0.275 114 C C 2.906 177.895 174.990 -0.001 0.000 1.207 114 C CA 1.304 60.322 59.018 -0.001 0.000 1.760 114 C CB -1.514 26.225 27.740 -0.003 0.000 2.051 114 C HN 1.009 nan 8.230 nan 0.000 0.467 115 R N 0.565 121.065 120.500 0.000 0.000 2.081 115 R HA -0.082 4.260 4.340 0.004 0.000 0.235 115 R C 2.422 178.725 176.300 0.006 0.000 1.131 115 R CA 1.626 57.727 56.100 0.001 0.000 0.960 115 R CB -0.680 29.621 30.300 0.003 0.000 0.856 115 R HN 0.641 nan 8.270 nan 0.000 0.436 116 A N 1.451 124.278 122.820 0.010 0.000 2.014 116 A HA -0.109 4.214 4.320 0.004 0.000 0.218 116 A C 1.898 179.493 177.584 0.018 0.000 1.163 116 A CA 1.026 53.075 52.037 0.020 0.000 0.652 116 A CB -0.127 18.887 19.000 0.023 0.000 0.808 116 A HN 0.182 nan 8.150 nan 0.000 0.449 117 K N -0.303 120.103 120.400 0.010 0.000 2.097 117 K HA 0.023 4.346 4.320 0.004 0.000 0.205 117 K C 1.769 178.369 176.600 0.001 0.000 1.050 117 K CA 1.010 57.301 56.287 0.007 0.000 0.938 117 K CB -0.323 32.178 32.500 0.002 0.000 0.718 117 K HN 0.444 nan 8.250 nan 0.000 0.442 118 L N 0.901 122.122 121.223 -0.003 0.000 2.012 118 L HA -0.228 4.114 4.340 0.004 0.000 0.210 118 L C 2.336 179.192 176.870 -0.024 0.000 1.073 118 L CA 1.359 56.192 54.840 -0.013 0.000 0.748 118 L CB -0.416 41.635 42.059 -0.015 0.000 0.891 118 L HN 0.193 nan 8.230 nan 0.000 0.431 119 I N -0.534 120.023 120.570 -0.021 0.000 2.226 119 I HA -0.288 3.884 4.170 0.004 0.000 0.245 119 I C 2.578 178.678 176.117 -0.029 0.000 1.100 119 I CA 1.243 62.516 61.300 -0.046 0.000 1.374 119 I CB -0.379 37.616 38.000 -0.009 0.000 1.057 119 I HN 0.238 nan 8.210 nan 0.000 0.413 120 K N 0.869 121.279 120.400 0.016 0.000 2.063 120 K HA -0.160 4.163 4.320 0.004 0.000 0.208 120 K C 2.144 178.756 176.600 0.020 0.000 1.048 120 K CA 1.352 57.663 56.287 0.040 0.000 0.928 120 K CB -0.385 32.136 32.500 0.035 0.000 0.713 120 K HN 0.342 nan 8.250 nan 0.000 0.442 121 L N 0.647 121.871 121.223 0.002 0.000 2.017 121 L HA -0.179 4.163 4.340 0.004 0.000 0.208 121 L C 2.728 179.596 176.870 -0.004 0.000 1.073 121 L CA 1.164 56.005 54.840 0.003 0.000 0.745 121 L CB -0.713 41.347 42.059 0.001 0.000 0.894 121 L HN 0.183 nan 8.230 nan 0.000 0.432 122 A N 0.078 122.878 122.820 -0.032 0.000 1.865 122 A HA -0.317 4.006 4.320 0.004 0.000 0.217 122 A C 2.004 179.559 177.584 -0.048 0.000 1.191 122 A CA 2.225 54.225 52.037 -0.062 0.000 0.623 122 A CB -0.802 18.129 19.000 -0.114 0.000 0.826 122 A HN 0.440 nan 8.150 nan 0.000 0.444 123 D N -0.569 119.802 120.400 -0.049 0.000 2.133 123 D HA -0.179 4.464 4.640 0.004 0.000 0.195 123 D C 1.922 178.331 176.300 0.183 0.000 0.997 123 D CA 1.527 55.583 54.000 0.094 0.000 0.840 123 D CB -0.024 40.909 40.800 0.223 0.000 0.947 123 D HN 0.240 nan 8.370 nan 0.000 0.452 124 K N -0.072 120.397 120.400 0.115 0.000 1.984 124 K HA -0.095 4.228 4.320 0.004 0.000 0.209 124 K C 2.148 178.801 176.600 0.088 0.000 1.046 124 K CA 0.336 56.694 56.287 0.118 0.000 0.934 124 K CB -1.159 31.373 32.500 0.055 0.000 0.717 124 K HN 0.208 nan 8.250 nan 0.000 0.438 125 L N 2.481 123.725 121.223 0.034 0.000 1.991 125 L HA -0.286 4.057 4.340 0.004 0.000 0.221 125 L C 2.017 178.890 176.870 0.004 0.000 1.079 125 L CA 2.347 57.183 54.840 -0.006 0.000 0.778 125 L CB -1.069 40.976 42.059 -0.024 0.000 0.893 125 L HN 0.282 nan 8.230 nan 0.000 0.437 126 D N -1.083 119.331 120.400 0.022 0.000 2.104 126 D HA -0.229 4.414 4.640 0.004 0.000 0.194 126 D C 1.881 178.215 176.300 0.056 0.000 0.994 126 D CA 1.574 55.595 54.000 0.036 0.000 0.830 126 D CB -0.177 40.645 40.800 0.036 0.000 0.959 126 D HN 0.435 nan 8.370 nan 0.000 0.452 127 N N -0.078 118.685 118.700 0.104 0.000 2.069 127 N HA -0.138 4.605 4.740 0.004 0.000 0.191 127 N C 2.111 177.562 175.510 -0.098 0.000 1.031 127 N CA 0.773 53.818 53.050 -0.009 0.000 0.852 127 N CB -0.390 38.136 38.487 0.064 0.000 1.018 127 N HN 0.327 nan 8.380 nan 0.000 0.423 128 L N 1.133 122.333 121.223 -0.038 0.000 1.989 128 L HA -0.154 4.189 4.340 0.004 0.000 0.211 128 L C 2.552 179.401 176.870 -0.035 0.000 1.071 128 L CA 1.224 56.021 54.840 -0.071 0.000 0.749 128 L CB -0.440 41.608 42.059 -0.018 0.000 0.890 128 L HN 0.146 nan 8.230 nan 0.000 0.431 129 R N -0.258 120.227 120.500 -0.025 0.000 2.153 129 R HA -0.248 4.095 4.340 0.004 0.000 0.252 129 R C 1.904 178.186 176.300 -0.031 0.000 1.158 129 R CA 1.896 57.984 56.100 -0.019 0.000 0.975 129 R CB -0.440 29.845 30.300 -0.026 0.000 0.871 129 R HN 0.363 nan 8.270 nan 0.000 0.450 130 D N -0.022 120.338 120.400 -0.068 0.000 2.289 130 D HA -0.062 4.581 4.640 0.004 0.000 0.207 130 D C 1.496 177.717 176.300 -0.132 0.000 0.966 130 D CA 0.427 54.366 54.000 -0.103 0.000 0.868 130 D CB 0.248 40.965 40.800 -0.138 0.000 0.943 130 D HN 0.054 nan 8.370 nan 0.000 0.514 131 L N 0.622 121.758 121.223 -0.145 0.000 2.375 131 L HA 0.153 4.496 4.340 0.004 0.000 0.215 131 L C 0.519 177.428 176.870 0.065 0.000 1.108 131 L CA 0.532 55.278 54.840 -0.157 0.000 0.830 131 L CB -0.147 41.695 42.059 -0.361 0.000 0.959 131 L HN -0.085 nan 8.230 nan 0.000 0.457 132 Q N -0.355 119.530 119.800 0.142 0.000 2.244 132 Q HA 0.153 4.495 4.340 0.004 0.000 0.278 132 Q C 0.917 176.969 176.000 0.088 0.000 1.093 132 Q CA 0.717 56.634 55.803 0.190 0.000 0.916 132 Q CB 0.992 29.808 28.738 0.130 0.000 1.159 132 Q HN 0.186 nan 8.270 nan 0.000 0.384 133 V N 0.735 120.705 119.914 0.095 0.000 0.508 133 V HA -0.443 3.679 4.120 0.004 0.000 0.092 133 V C -0.079 176.037 176.094 0.037 0.000 2.282 133 V CA 2.049 64.381 62.300 0.053 0.000 3.591 133 V CB -1.432 30.407 31.823 0.026 0.000 0.878 133 V HN 0.912 nan 8.190 nan 0.000 0.919 134 N N 2.146 120.850 118.700 0.007 0.000 2.427 134 N HA 0.404 5.146 4.740 0.004 0.000 0.269 134 N C -0.321 175.156 175.510 -0.054 0.000 1.235 134 N CA 0.769 53.801 53.050 -0.031 0.000 0.934 134 N CB 0.754 39.205 38.487 -0.060 0.000 1.121 134 N HN 0.627 nan 8.380 nan 0.000 0.480 135 T N 3.111 117.645 114.554 -0.033 0.000 2.837 135 T HA 0.347 4.700 4.350 0.004 0.000 0.285 135 T C -1.987 172.632 174.700 -0.134 0.000 0.984 135 T CA -1.219 60.860 62.100 -0.035 0.000 1.049 135 T CB 1.057 69.972 68.868 0.079 0.000 0.947 135 T HN 0.274 nan 8.240 nan 0.000 0.472 136 P HA 0.069 nan 4.420 nan 0.000 0.271 136 P C -0.215 176.976 177.300 -0.181 0.000 1.233 136 P CA -0.214 62.569 63.100 -0.530 0.000 0.795 136 P CB 0.135 30.904 31.700 -1.552 0.000 0.936 137 T N 1.113 115.585 114.554 -0.136 0.000 2.829 137 T HA 0.296 4.648 4.350 0.004 0.000 0.293 137 T C 1.218 175.998 174.700 0.133 0.000 0.970 137 T CA 0.932 63.034 62.100 0.003 0.000 1.168 137 T CB -0.580 68.284 68.868 -0.006 0.000 0.911 137 T HN 0.828 nan 8.240 nan 0.000 0.535 138 G N 2.620 111.498 108.800 0.129 0.000 2.341 138 G HA2 -0.241 3.721 3.960 0.004 0.000 0.292 138 G HA3 -0.241 3.721 3.960 0.004 0.000 0.292 138 G C -0.177 174.876 174.900 0.256 0.000 1.021 138 G CA -0.316 44.876 45.100 0.154 0.000 0.905 138 G HN 0.702 nan 8.290 nan 0.000 0.508 139 W N 0.774 122.074 121.300 -0.001 0.000 2.338 139 W HA 0.575 5.238 4.660 0.006 0.000 0.307 139 W C 1.075 177.604 176.519 0.017 0.000 1.167 139 W CA -0.422 56.926 57.345 0.005 0.000 1.208 139 W CB 0.708 30.166 29.460 -0.003 0.000 1.228 139 W HN 0.130 nan 8.180 nan 0.000 0.499 140 T N 3.161 117.731 114.554 0.026 0.000 2.937 140 T HA -0.141 4.211 4.350 0.004 0.000 0.316 140 T C 1.138 175.887 174.700 0.082 0.000 1.079 140 T CA -0.082 62.027 62.100 0.015 0.000 1.131 140 T CB 0.885 69.710 68.868 -0.070 0.000 1.000 140 T HN 0.446 nan 8.240 nan 0.000 0.549 141 Q N 1.381 121.234 119.800 0.087 0.000 2.224 141 Q HA -0.110 4.233 4.340 0.004 0.000 0.203 141 Q C 2.129 178.197 176.000 0.113 0.000 0.970 141 Q CA 1.689 57.562 55.803 0.117 0.000 0.865 141 Q CB -0.083 28.707 28.738 0.087 0.000 0.922 141 Q HN 0.845 nan 8.270 nan 0.000 0.445 142 E N -0.231 120.005 120.200 0.060 0.000 2.028 142 E HA -0.221 4.132 4.350 0.004 0.000 0.190 142 E C 2.055 178.684 176.600 0.048 0.000 0.984 142 E CA 0.799 57.229 56.400 0.050 0.000 0.800 142 E CB -0.216 29.490 29.700 0.011 0.000 0.758 142 E HN 0.321 nan 8.360 nan 0.000 0.448 143 R N 0.435 120.904 120.500 -0.052 0.000 2.117 143 R HA -0.181 4.162 4.340 0.004 0.000 0.243 143 R C 2.517 178.810 176.300 -0.011 0.000 1.143 143 R CA 1.355 57.336 56.100 -0.197 0.000 0.968 143 R CB -0.169 29.788 30.300 -0.572 0.000 0.863 143 R HN 0.055 nan 8.270 nan 0.000 0.444 144 R N 0.715 121.352 120.500 0.228 0.000 2.127 144 R HA -0.126 4.217 4.340 0.004 0.000 0.238 144 R C 1.189 177.816 176.300 0.545 0.000 1.134 144 R CA 1.717 58.130 56.100 0.521 0.000 0.975 144 R CB -0.297 30.270 30.300 0.444 0.000 0.865 144 R HN 0.445 nan 8.270 nan 0.000 0.447 145 D N -0.161 120.484 120.400 0.409 0.000 2.149 145 D HA -0.092 4.551 4.640 0.004 0.000 0.206 145 D C 1.894 178.461 176.300 0.445 0.000 0.967 145 D CA 0.572 54.849 54.000 0.462 0.000 0.848 145 D CB -0.106 40.842 40.800 0.246 0.000 0.998 145 D HN 0.280 nan 8.370 nan 0.000 0.474 146 Q N -0.001 119.965 119.800 0.276 0.000 2.173 146 Q HA -0.237 4.106 4.340 0.004 0.000 0.208 146 Q C 2.038 178.224 176.000 0.310 0.000 0.989 146 Q CA 1.345 57.279 55.803 0.219 0.000 0.872 146 Q CB -0.299 28.493 28.738 0.090 0.000 0.909 146 Q HN 0.413 nan 8.270 nan 0.000 0.420 147 Y N -0.000 120.457 120.300 0.262 0.000 2.128 147 Y HA -0.275 4.278 4.550 0.005 0.000 0.284 147 Y C 1.774 177.870 175.900 0.325 0.000 1.154 147 Y CA 1.688 59.980 58.100 0.320 0.000 1.149 147 Y CB -0.313 38.312 38.460 0.275 0.000 0.976 147 Y HN 0.032 nan 8.280 nan 0.000 0.505 148 F N -1.045 119.208 119.950 0.504 0.000 2.126 148 F HA -0.292 4.237 4.527 0.004 0.000 0.299 148 F C 2.269 178.220 175.800 0.251 0.000 1.096 148 F CA 1.611 59.859 58.000 0.413 0.000 1.255 148 F CB -0.759 38.450 39.000 0.348 0.000 0.997 148 F HN -0.114 nan 8.300 nan 0.000 0.479 149 V N -1.137 119.003 119.914 0.376 0.000 2.261 149 V HA -0.317 3.805 4.120 0.004 0.000 0.246 149 V C 1.968 178.140 176.094 0.129 0.000 1.047 149 V CA 1.880 64.295 62.300 0.192 0.000 1.015 149 V CB -1.167 30.757 31.823 0.170 0.000 0.642 149 V HN 0.582 nan 8.190 nan 0.000 0.446 150 W N 1.373 122.657 121.300 -0.026 0.000 2.355 150 W HA -0.141 4.521 4.660 0.004 0.000 0.309 150 W C 2.534 178.981 176.519 -0.120 0.000 1.206 150 W CA 2.114 59.396 57.345 -0.105 0.000 1.284 150 W CB -0.631 28.718 29.460 -0.185 0.000 1.145 150 W HN 0.196 nan 8.180 nan 0.000 0.502 151 A N 0.814 123.421 122.820 -0.354 0.000 1.903 151 A HA -0.332 3.991 4.320 0.004 0.000 0.219 151 A C 2.087 179.512 177.584 -0.266 0.000 1.191 151 A CA 2.603 54.360 52.037 -0.467 0.000 0.638 151 A CB -1.221 17.784 19.000 0.009 0.000 0.823 151 A HN 0.453 nan 8.150 nan 0.000 0.451 152 K N -0.164 120.117 120.400 -0.200 0.000 2.057 152 K HA -0.180 4.142 4.320 0.004 0.000 0.207 152 K C 1.991 178.380 176.600 -0.351 0.000 1.049 152 K CA 1.788 57.763 56.287 -0.521 0.000 0.931 152 K CB -0.189 31.761 32.500 -0.918 0.000 0.714 152 K HN 0.481 nan 8.250 nan 0.000 0.440 153 K N 0.077 120.303 120.400 -0.289 0.000 2.103 153 K HA -0.123 4.199 4.320 0.004 0.000 0.207 153 K C 1.968 178.426 176.600 -0.236 0.000 1.048 153 K CA 1.538 57.696 56.287 -0.215 0.000 0.930 153 K CB -0.016 32.401 32.500 -0.138 0.000 0.716 153 K HN 0.004 nan 8.250 nan 0.000 0.444 154 V N 0.700 120.387 119.914 -0.379 0.000 2.323 154 V HA -0.183 3.940 4.120 0.004 0.000 0.244 154 V C 2.180 178.157 176.094 -0.196 0.000 1.041 154 V CA 1.345 63.447 62.300 -0.330 0.000 1.025 154 V CB -0.257 31.229 31.823 -0.560 0.000 0.656 154 V HN 0.057 nan 8.190 nan 0.000 0.451 155 V N 0.394 120.203 119.914 -0.176 0.000 2.568 155 V HA -0.249 3.873 4.120 0.004 0.000 0.253 155 V C 2.125 178.187 176.094 -0.054 0.000 1.072 155 V CA 1.984 64.250 62.300 -0.057 0.000 1.084 155 V CB -0.717 31.154 31.823 0.080 0.000 0.676 155 V HN 0.563 nan 8.190 nan 0.000 0.469 156 D N 0.018 120.355 120.400 -0.104 0.000 2.234 156 D HA -0.056 4.587 4.640 0.004 0.000 0.205 156 D C 1.735 178.001 176.300 -0.057 0.000 0.962 156 D CA 0.933 54.883 54.000 -0.083 0.000 0.855 156 D CB -0.261 40.472 40.800 -0.112 0.000 0.951 156 D HN 0.566 nan 8.370 nan 0.000 0.500 157 N N -0.349 118.314 118.700 -0.062 0.000 2.280 157 N HA 0.148 4.890 4.740 0.004 0.000 0.192 157 N C 1.095 176.587 175.510 -0.030 0.000 1.109 157 N CA -0.074 52.951 53.050 -0.042 0.000 0.855 157 N CB 0.784 39.247 38.487 -0.041 0.000 0.974 157 N HN 0.057 nan 8.380 nan 0.000 0.482 158 L N 0.055 121.260 121.223 -0.031 0.000 2.731 158 L HA 0.229 4.572 4.340 0.004 0.000 0.240 158 L C 0.808 177.673 176.870 -0.008 0.000 1.120 158 L CA -0.207 54.622 54.840 -0.018 0.000 0.913 158 L CB 0.234 42.281 42.059 -0.020 0.000 1.213 158 L HN 0.065 nan 8.230 nan 0.000 0.515 159 R N 0.591 121.087 120.500 -0.008 0.000 3.026 159 R HA -0.009 4.334 4.340 0.004 0.000 0.284 159 R C 1.300 177.599 176.300 -0.001 0.000 1.013 159 R CA 1.071 57.171 56.100 0.000 0.000 1.188 159 R CB -0.558 29.741 30.300 -0.002 0.000 1.151 159 R HN 0.290 nan 8.270 nan 0.000 0.514 160 G N -0.788 108.013 108.800 0.002 0.000 2.189 160 G HA2 -0.333 3.630 3.960 0.004 0.000 0.267 160 G HA3 -0.333 3.630 3.960 0.004 0.000 0.267 160 G C 0.872 175.772 174.900 -0.000 0.000 0.975 160 G CA 1.101 46.202 45.100 0.000 0.000 0.644 160 G HN 0.567 nan 8.290 nan 0.000 0.537 161 T N -0.268 114.287 114.554 0.000 0.000 2.764 161 T HA 0.144 4.496 4.350 0.004 0.000 0.243 161 T C 0.883 175.582 174.700 -0.002 0.000 1.065 161 T CA 1.148 63.248 62.100 -0.001 0.000 1.219 161 T CB 0.010 68.877 68.868 -0.001 0.000 0.918 161 T HN 0.391 nan 8.240 nan 0.000 0.409 162 N N 0.510 119.210 118.700 -0.001 0.000 2.442 162 N HA 0.463 5.205 4.740 0.004 0.000 0.274 162 N C 0.600 176.111 175.510 0.001 0.000 1.002 162 N CA -0.037 53.011 53.050 -0.002 0.000 0.910 162 N CB 1.823 40.306 38.487 -0.006 0.000 1.244 162 N HN 0.243 nan 8.380 nan 0.000 0.492 163 A N 4.008 126.829 122.820 0.001 0.000 1.908 163 A HA -0.219 4.103 4.320 0.004 0.000 0.218 163 A C 1.882 179.468 177.584 0.004 0.000 1.181 163 A CA 1.749 53.788 52.037 0.004 0.000 0.627 163 A CB -0.535 18.467 19.000 0.002 0.000 0.818 163 A HN 0.764 nan 8.150 nan 0.000 0.445 164 N N -0.139 118.561 118.700 -0.002 0.000 2.106 164 N HA -0.064 4.678 4.740 0.004 0.000 0.188 164 N C 1.608 177.115 175.510 -0.005 0.000 1.029 164 N CA 1.601 54.648 53.050 -0.004 0.000 0.848 164 N CB -0.349 38.133 38.487 -0.009 0.000 1.007 164 N HN 0.472 nan 8.380 nan 0.000 0.423 165 L N 0.478 121.698 121.223 -0.006 0.000 1.976 165 L HA -0.141 4.201 4.340 0.004 0.000 0.209 165 L C 2.153 179.025 176.870 0.003 0.000 1.071 165 L CA 1.440 56.275 54.840 -0.008 0.000 0.746 165 L CB -0.592 41.461 42.059 -0.010 0.000 0.890 165 L HN 0.284 nan 8.230 nan 0.000 0.432 166 E N 0.133 120.343 120.200 0.016 0.000 2.118 166 E HA -0.252 4.101 4.350 0.004 0.000 0.195 166 E C 2.305 178.931 176.600 0.044 0.000 0.992 166 E CA 1.084 57.508 56.400 0.040 0.000 0.804 166 E CB -0.184 29.539 29.700 0.038 0.000 0.741 166 E HN 0.392 nan 8.360 nan 0.000 0.458 167 L N 0.945 122.183 121.223 0.025 0.000 1.970 167 L HA -0.276 4.067 4.340 0.004 0.000 0.212 167 L C 2.330 179.207 176.870 0.010 0.000 1.071 167 L CA 1.654 56.507 54.840 0.022 0.000 0.751 167 L CB -0.282 41.783 42.059 0.010 0.000 0.889 167 L HN 0.065 nan 8.230 nan 0.000 0.432 168 K N -0.299 120.096 120.400 -0.008 0.000 2.152 168 K HA -0.193 4.129 4.320 0.004 0.000 0.206 168 K C 2.018 178.577 176.600 -0.067 0.000 1.048 168 K CA 1.152 57.420 56.287 -0.031 0.000 0.933 168 K CB -0.232 32.248 32.500 -0.032 0.000 0.721 168 K HN 0.236 nan 8.250 nan 0.000 0.447 169 L N 1.048 122.237 121.223 -0.056 0.000 1.994 169 L HA -0.223 4.120 4.340 0.004 0.000 0.208 169 L C 1.883 178.636 176.870 -0.195 0.000 1.071 169 L CA 1.244 55.998 54.840 -0.142 0.000 0.745 169 L CB -0.342 41.733 42.059 0.026 0.000 0.892 169 L HN 0.174 nan 8.230 nan 0.000 0.431 170 D N -0.468 119.977 120.400 0.075 0.000 2.182 170 D HA -0.224 4.418 4.640 0.004 0.000 0.201 170 D C 2.037 178.385 176.300 0.080 0.000 0.986 170 D CA 0.992 55.117 54.000 0.208 0.000 0.847 170 D CB -0.002 40.893 40.800 0.159 0.000 0.942 170 D HN 0.211 nan 8.370 nan 0.000 0.467 171 E N 0.241 120.437 120.200 -0.007 0.000 2.268 171 E HA -0.035 4.317 4.350 0.004 0.000 0.195 171 E C 1.972 178.535 176.600 -0.061 0.000 0.995 171 E CA 0.402 56.791 56.400 -0.019 0.000 0.836 171 E CB -0.164 29.521 29.700 -0.025 0.000 0.763 171 E HN 0.332 nan 8.360 nan 0.000 0.491 172 I N -0.527 119.938 120.570 -0.176 0.000 2.716 172 I HA -0.120 4.052 4.170 0.004 0.000 0.259 172 I C 0.994 176.993 176.117 -0.198 0.000 1.172 172 I CA 0.309 61.473 61.300 -0.227 0.000 1.478 172 I CB -0.040 37.752 38.000 -0.347 0.000 1.104 172 I HN 0.084 nan 8.210 nan 0.000 0.439 173 F N 0.678 120.664 119.950 0.059 0.000 2.387 173 F HA 0.068 4.598 4.527 0.005 0.000 0.294 173 F C 2.533 178.331 175.800 -0.003 0.000 1.093 173 F CA 0.540 58.562 58.000 0.038 0.000 1.420 173 F CB -0.679 38.352 39.000 0.051 0.000 1.086 173 F HN -0.169 nan 8.300 nan 0.000 0.531 174 R N 0.362 120.955 120.500 0.156 0.000 2.070 174 R HA -0.174 4.168 4.340 0.004 0.000 0.233 174 R C 2.174 178.495 176.300 0.035 0.000 1.137 174 R CA 1.776 57.925 56.100 0.082 0.000 0.945 174 R CB -0.613 29.721 30.300 0.056 0.000 0.845 174 R HN 0.353 nan 8.270 nan 0.000 0.430 175 Q N 0.014 119.819 119.800 0.009 0.000 2.014 175 Q HA -0.182 4.161 4.340 0.004 0.000 0.207 175 Q C 2.213 178.190 176.000 -0.038 0.000 0.993 175 Q CA 1.437 57.229 55.803 -0.017 0.000 0.850 175 Q CB -0.149 28.572 28.738 -0.030 0.000 0.916 175 Q HN 0.220 nan 8.270 nan 0.000 0.417 176 R N -0.733 119.725 120.500 -0.070 0.000 2.096 176 R HA -0.073 4.269 4.340 0.004 0.000 0.235 176 R C 1.078 177.334 176.300 -0.074 0.000 1.127 176 R CA 1.235 57.249 56.100 -0.143 0.000 0.968 176 R CB -0.336 29.779 30.300 -0.309 0.000 0.861 176 R HN 0.511 nan 8.270 nan 0.000 0.440 177 G N 0.403 109.198 108.800 -0.009 0.000 2.427 177 G HA2 -0.121 3.842 3.960 0.004 0.000 0.193 177 G HA3 -0.121 3.842 3.960 0.004 0.000 0.193 177 G C -0.012 174.902 174.900 0.024 0.000 1.086 177 G CA -0.458 44.646 45.100 0.006 0.000 0.818 177 G HN 0.169 nan 8.290 nan 0.000 0.490 178 L N -0.764 120.497 121.223 0.064 0.000 2.858 178 L HA 0.675 5.017 4.340 0.004 0.000 0.251 178 L C 0.662 177.540 176.870 0.013 0.000 1.149 178 L CA 0.909 55.773 54.840 0.040 0.000 0.955 178 L CB 0.624 42.719 42.059 0.059 0.000 1.289 178 L HN 0.895 nan 8.230 nan 0.000 0.542 179 L N 0.000 121.253 121.223 0.050 0.000 2.949 179 L HA 0.000 4.343 4.340 0.004 0.000 0.249 179 L CA 0.000 54.861 54.840 0.036 0.000 0.813 179 L CB 0.000 42.084 42.059 0.042 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502