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 2cxx_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATIIFAGRSN VGKSTLIYRL TGKKVRRGKR PGVTRKIIEI EWKNHKIIDX DATA SEQUENCE PGFGFXXGLP KEVQERIKDE IVHFIEDNAK NIDVAVLVVD GKAAPEIIKR DATA SEQUENCE WEKRGEIPID VEFYQFLREL DIPTIVAVNK LDKIKNVQEV INFLAEKFEV DATA SEQUENCE PLSEIDKVFI PISAKFGDNI ERLKNRIFEV IRER 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 0.000 177.746 177.584 0.270 0.000 1.274 2 A CA 0.000 52.221 52.037 0.307 0.000 0.836 2 A CB 0.000 19.110 19.000 0.184 0.000 0.831 3 T N 1.018 115.674 114.554 0.169 0.000 2.807 3 T HA 0.652 5.001 4.350 -0.002 0.000 0.279 3 T C -0.732 174.054 174.700 0.143 0.000 0.993 3 T CA 0.058 62.263 62.100 0.175 0.000 0.970 3 T CB 0.409 69.366 68.868 0.149 0.000 0.950 3 T HN 0.466 nan 8.240 nan 0.000 0.441 4 I N 4.650 125.333 120.570 0.188 0.000 2.418 4 I HA 0.491 4.660 4.170 -0.002 0.000 0.287 4 I C 0.058 176.292 176.117 0.195 0.000 1.008 4 I CA -0.902 60.487 61.300 0.149 0.000 1.104 4 I CB 1.567 39.700 38.000 0.222 0.000 1.264 4 I HN 0.593 nan 8.210 nan 0.000 0.438 5 I N 1.703 122.336 120.570 0.105 0.000 2.488 5 I HA 0.626 4.795 4.170 -0.002 0.000 0.299 5 I C -1.304 174.838 176.117 0.043 0.000 0.984 5 I CA -0.304 61.087 61.300 0.151 0.000 1.250 5 I CB 1.333 39.433 38.000 0.167 0.000 1.389 5 I HN 0.228 nan 8.210 nan 0.000 0.488 6 F N 3.781 123.729 119.950 -0.003 0.000 2.508 6 F HA 0.858 5.384 4.527 -0.002 0.000 0.325 6 F C 0.276 176.023 175.800 -0.088 0.000 1.090 6 F CA -0.372 57.606 58.000 -0.037 0.000 0.945 6 F CB 2.115 41.064 39.000 -0.085 0.000 1.156 6 F HN 0.802 nan 8.300 nan 0.000 0.463 7 A N 1.497 124.332 122.820 0.025 0.000 2.612 7 A HA 0.937 5.256 4.320 -0.002 0.000 0.293 7 A C -0.773 176.674 177.584 -0.227 0.000 1.075 7 A CA -0.162 51.727 52.037 -0.247 0.000 0.680 7 A CB 1.718 20.567 19.000 -0.252 0.000 1.279 7 A HN 1.352 nan 8.150 nan 0.000 0.411 8 G N 0.089 108.581 108.800 -0.513 0.000 2.338 8 G HA2 0.499 4.458 3.960 -0.002 0.000 0.295 8 G HA3 0.499 4.458 3.960 -0.002 0.000 0.295 8 G C -1.251 173.552 174.900 -0.162 0.000 1.461 8 G CA -1.048 43.960 45.100 -0.154 0.000 0.817 8 G HN 0.784 nan 8.290 nan 0.000 0.556 9 R N 0.064 120.616 120.500 0.086 0.000 2.694 9 R HA 0.470 4.809 4.340 -0.002 0.000 0.268 9 R C 0.996 177.299 176.300 0.005 0.000 1.061 9 R CA 0.029 56.186 56.100 0.095 0.000 1.133 9 R CB 0.922 31.287 30.300 0.108 0.000 1.020 9 R HN 0.512 nan 8.270 nan 0.000 0.475 10 S N 1.343 117.045 115.700 0.002 0.000 2.558 10 S HA -0.065 4.404 4.470 -0.002 0.000 0.288 10 S C 0.557 175.160 174.600 0.006 0.000 1.318 10 S CA 0.291 58.475 58.200 -0.027 0.000 1.056 10 S CB 0.055 63.229 63.200 -0.044 0.000 0.853 10 S HN 0.782 nan 8.310 nan 0.000 0.505 11 N N 0.931 119.625 118.700 -0.010 0.000 2.901 11 N HA -0.165 4.574 4.740 -0.002 0.000 0.248 11 N C 0.493 176.015 175.510 0.020 0.000 1.044 11 N CA 1.098 54.152 53.050 0.006 0.000 0.847 11 N CB -1.772 36.731 38.487 0.027 0.000 1.127 11 N HN 0.663 nan 8.380 nan 0.000 0.562 12 V N -3.966 115.961 119.914 0.021 0.000 3.406 12 V HA 0.541 4.660 4.120 -0.002 0.000 0.263 12 V C 1.634 177.750 176.094 0.037 0.000 1.172 12 V CA 1.229 63.553 62.300 0.041 0.000 1.140 12 V CB 0.182 32.040 31.823 0.059 0.000 0.784 12 V HN 0.704 nan 8.190 nan 0.000 0.467 13 G N 0.749 109.558 108.800 0.015 0.000 2.141 13 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.164 13 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.164 13 G C 0.660 175.563 174.900 0.005 0.000 1.009 13 G CA 0.429 45.534 45.100 0.009 0.000 0.677 13 G HN 0.594 nan 8.290 nan 0.000 0.508 14 K N 1.017 121.415 120.400 -0.004 0.000 2.026 14 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 14 K C 2.854 179.407 176.600 -0.078 0.000 1.048 14 K CA 2.323 58.606 56.287 -0.007 0.000 0.929 14 K CB -0.263 32.228 32.500 -0.013 0.000 0.713 14 K HN 0.634 nan 8.250 nan 0.000 0.439 15 S N -0.297 115.350 115.700 -0.089 0.000 2.382 15 S HA -0.129 4.340 4.470 -0.002 0.000 0.228 15 S C 1.977 176.531 174.600 -0.076 0.000 1.027 15 S CA 1.682 59.815 58.200 -0.112 0.000 0.991 15 S CB -0.820 62.317 63.200 -0.105 0.000 0.823 15 S HN 0.333 nan 8.310 nan 0.000 0.469 16 T N 2.976 117.504 114.554 -0.043 0.000 2.720 16 T HA -0.019 4.330 4.350 -0.002 0.000 0.268 16 T C 1.683 176.389 174.700 0.011 0.000 1.037 16 T CA 1.446 63.551 62.100 0.008 0.000 1.144 16 T CB -0.620 68.245 68.868 -0.005 0.000 0.864 16 T HN 0.330 nan 8.240 nan 0.000 0.444 17 L N 1.071 122.274 121.223 -0.034 0.000 2.046 17 L HA 0.075 4.414 4.340 -0.002 0.000 0.208 17 L C 2.128 178.882 176.870 -0.194 0.000 1.077 17 L CA 1.478 56.285 54.840 -0.055 0.000 0.747 17 L CB -0.743 41.327 42.059 0.019 0.000 0.896 17 L HN 0.271 nan 8.230 nan 0.000 0.432 18 I N -1.410 118.971 120.570 -0.315 0.000 2.286 18 I HA -0.330 3.839 4.170 -0.002 0.000 0.248 18 I C 2.404 178.323 176.117 -0.331 0.000 1.115 18 I CA 1.583 62.572 61.300 -0.519 0.000 1.392 18 I CB -0.452 37.208 38.000 -0.566 0.000 1.065 18 I HN 0.396 nan 8.210 nan 0.000 0.418 19 Y N 1.930 122.071 120.300 -0.265 0.000 2.181 19 Y HA -0.202 4.347 4.550 -0.002 0.000 0.288 19 Y C 2.617 178.427 175.900 -0.149 0.000 1.146 19 Y CA 1.423 59.411 58.100 -0.186 0.000 1.164 19 Y CB -0.243 38.135 38.460 -0.137 0.000 0.982 19 Y HN -0.044 nan 8.280 nan 0.000 0.515 20 R N 0.434 120.736 120.500 -0.329 0.000 2.105 20 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 20 R C 2.360 178.502 176.300 -0.263 0.000 1.135 20 R CA 1.538 57.438 56.100 -0.334 0.000 0.967 20 R CB -1.126 29.096 30.300 -0.132 0.000 0.861 20 R HN 0.452 nan 8.270 nan 0.000 0.442 21 L N -0.019 121.042 121.223 -0.271 0.000 2.131 21 L HA -0.081 4.258 4.340 -0.002 0.000 0.206 21 L C 2.104 178.817 176.870 -0.261 0.000 1.087 21 L CA 1.731 56.422 54.840 -0.249 0.000 0.767 21 L CB -0.302 41.436 42.059 -0.534 0.000 0.917 21 L HN 0.313 nan 8.230 nan 0.000 0.441 22 T N -5.564 108.742 114.554 -0.413 0.000 2.985 22 T HA 0.255 4.604 4.350 -0.002 0.000 0.254 22 T C 1.405 176.039 174.700 -0.109 0.000 1.021 22 T CA 0.475 62.411 62.100 -0.273 0.000 0.957 22 T CB 0.945 69.562 68.868 -0.419 0.000 1.047 22 T HN 0.351 nan 8.240 nan 0.000 0.511 23 G N 1.753 110.409 108.800 -0.240 0.000 2.162 23 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 23 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 23 G C -0.137 174.808 174.900 0.076 0.000 0.976 23 G CA 0.292 45.281 45.100 -0.184 0.000 0.655 23 G HN 0.674 nan 8.290 nan 0.000 0.533 24 K N 0.491 120.942 120.400 0.085 0.000 2.274 24 K HA 0.421 4.740 4.320 -0.002 0.000 0.262 24 K C -0.091 176.601 176.600 0.153 0.000 0.961 24 K CA -0.893 55.460 56.287 0.110 0.000 0.833 24 K CB 1.271 33.778 32.500 0.012 0.000 1.102 24 K HN -0.100 nan 8.250 nan 0.000 0.436 25 K N 2.892 123.336 120.400 0.074 0.000 2.312 25 K HA 0.195 4.514 4.320 -0.002 0.000 0.287 25 K C -0.093 176.464 176.600 -0.073 0.000 1.062 25 K CA -0.241 56.000 56.287 -0.076 0.000 0.934 25 K CB 1.030 33.418 32.500 -0.187 0.000 1.027 25 K HN 0.513 nan 8.250 nan 0.000 0.478 26 V N -0.366 119.494 119.914 -0.090 0.000 3.001 26 V HA 0.535 4.654 4.120 -0.002 0.000 0.314 26 V C 0.254 176.286 176.094 -0.104 0.000 1.099 26 V CA -1.218 61.026 62.300 -0.094 0.000 0.989 26 V CB 1.747 33.504 31.823 -0.110 0.000 1.040 26 V HN 0.848 nan 8.190 nan 0.000 0.434 27 R N 0.300 120.744 120.500 -0.094 0.000 3.516 27 R HA -0.142 4.197 4.340 -0.002 0.000 0.271 27 R C 0.532 176.776 176.300 -0.092 0.000 1.098 27 R CA 0.643 56.687 56.100 -0.092 0.000 0.732 27 R CB -0.998 29.242 30.300 -0.101 0.000 1.152 27 R HN 0.739 nan 8.270 nan 0.000 0.455 28 R N -0.345 120.100 120.500 -0.093 0.000 2.432 28 R HA 0.129 4.468 4.340 -0.002 0.000 0.260 28 R C 1.492 177.745 176.300 -0.077 0.000 0.935 28 R CA 0.851 56.894 56.100 -0.095 0.000 1.080 28 R CB 1.063 31.291 30.300 -0.119 0.000 1.155 28 R HN 0.605 nan 8.270 nan 0.000 0.531 29 G N 0.725 109.484 108.800 -0.068 0.000 2.213 29 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.226 29 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.226 29 G C 1.084 175.954 174.900 -0.049 0.000 0.992 29 G CA 0.231 45.297 45.100 -0.057 0.000 0.632 29 G HN 0.279 nan 8.290 nan 0.000 0.511 30 K N -0.275 120.094 120.400 -0.051 0.000 2.063 30 K HA -0.041 4.278 4.320 -0.002 0.000 0.208 30 K C 1.274 177.852 176.600 -0.037 0.000 1.048 30 K CA 0.779 57.041 56.287 -0.043 0.000 0.928 30 K CB -0.026 32.448 32.500 -0.042 0.000 0.713 30 K HN 0.183 nan 8.250 nan 0.000 0.442 31 R N 1.618 122.094 120.500 -0.040 0.000 2.247 31 R HA 0.228 4.567 4.340 -0.002 0.000 0.329 31 R C -2.590 173.687 176.300 -0.038 0.000 1.014 31 R CA -1.778 54.300 56.100 -0.036 0.000 0.907 31 R CB 1.258 31.537 30.300 -0.036 0.000 1.146 31 R HN -0.002 nan 8.270 nan 0.000 0.499 32 P HA 0.168 nan 4.420 nan 0.000 0.274 32 P C 0.337 177.618 177.300 -0.032 0.000 1.246 32 P CA 0.052 63.131 63.100 -0.034 0.000 0.795 32 P CB 0.761 32.444 31.700 -0.029 0.000 1.006 33 G N -0.361 108.419 108.800 -0.034 0.000 2.168 33 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.257 33 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.257 33 G C 0.586 175.465 174.900 -0.035 0.000 0.997 33 G CA 0.212 45.294 45.100 -0.031 0.000 0.708 33 G HN 0.494 nan 8.290 nan 0.000 0.520 34 V N -0.094 119.794 119.914 -0.043 0.000 3.578 34 V HA 0.145 4.264 4.120 -0.002 0.000 0.290 34 V C 2.488 178.545 176.094 -0.061 0.000 1.376 34 V CA 1.979 64.249 62.300 -0.050 0.000 1.083 34 V CB 0.515 32.307 31.823 -0.053 0.000 0.911 34 V HN 0.557 nan 8.190 nan 0.000 0.433 35 T N 0.470 114.987 114.554 -0.060 0.000 2.778 35 T HA -0.224 4.125 4.350 -0.002 0.000 0.269 35 T C 1.607 176.264 174.700 -0.072 0.000 1.050 35 T CA 1.803 63.861 62.100 -0.070 0.000 1.137 35 T CB -0.151 68.677 68.868 -0.067 0.000 0.860 35 T HN 0.523 nan 8.240 nan 0.000 0.468 36 R N 0.060 120.525 120.500 -0.059 0.000 2.507 36 R HA 0.271 4.610 4.340 -0.002 0.000 0.298 36 R C -0.202 176.067 176.300 -0.051 0.000 0.999 36 R CA -0.195 55.874 56.100 -0.052 0.000 1.082 36 R CB 0.571 30.849 30.300 -0.037 0.000 1.246 36 R HN 0.133 nan 8.270 nan 0.000 0.553 37 K N 0.747 121.109 120.400 -0.064 0.000 2.340 37 K HA 0.401 4.720 4.320 -0.002 0.000 0.244 37 K C -0.177 176.361 176.600 -0.103 0.000 0.973 37 K CA -0.797 55.449 56.287 -0.068 0.000 0.828 37 K CB 2.225 34.694 32.500 -0.052 0.000 1.226 37 K HN -0.061 nan 8.250 nan 0.000 0.437 38 I N 3.163 123.656 120.570 -0.129 0.000 2.474 38 I HA 0.248 4.417 4.170 -0.002 0.000 0.287 38 I C 0.631 176.653 176.117 -0.158 0.000 1.048 38 I CA -0.480 60.700 61.300 -0.200 0.000 1.383 38 I CB 0.354 38.143 38.000 -0.352 0.000 1.412 38 I HN 0.453 nan 8.210 nan 0.000 0.531 39 I N 2.275 122.757 120.570 -0.146 0.000 2.740 39 I HA 0.610 4.779 4.170 -0.002 0.000 0.303 39 I C -0.852 175.215 176.117 -0.082 0.000 1.044 39 I CA -0.774 60.467 61.300 -0.098 0.000 1.064 39 I CB 2.088 40.037 38.000 -0.086 0.000 1.249 39 I HN 0.479 nan 8.210 nan 0.000 0.433 40 E N 4.545 124.720 120.200 -0.040 0.000 2.183 40 E HA 0.639 4.988 4.350 -0.002 0.000 0.271 40 E C -1.314 175.289 176.600 0.005 0.000 0.919 40 E CA -0.743 55.656 56.400 -0.001 0.000 0.781 40 E CB 2.954 32.674 29.700 0.034 0.000 1.140 40 E HN 0.504 nan 8.360 nan 0.000 0.402 41 I N 2.260 122.842 120.570 0.020 0.000 2.436 41 I HA 0.162 4.331 4.170 -0.002 0.000 0.289 41 I C -0.219 175.955 176.117 0.095 0.000 1.010 41 I CA -0.557 60.756 61.300 0.021 0.000 1.098 41 I CB 1.812 39.781 38.000 -0.052 0.000 1.266 41 I HN 0.341 nan 8.210 nan 0.000 0.434 42 E N 5.151 125.412 120.200 0.102 0.000 2.257 42 E HA 0.067 4.416 4.350 -0.002 0.000 0.278 42 E C -1.320 175.429 176.600 0.248 0.000 1.049 42 E CA -0.191 56.302 56.400 0.154 0.000 0.876 42 E CB 1.031 30.794 29.700 0.104 0.000 1.035 42 E HN 0.385 nan 8.360 nan 0.000 0.419 43 W N 6.287 127.641 121.300 0.090 0.000 2.443 43 W HA 0.240 4.900 4.660 -0.001 0.000 0.303 43 W C -0.039 176.559 176.519 0.132 0.000 0.991 43 W CA -1.308 56.108 57.345 0.119 0.000 1.522 43 W CB -0.529 29.038 29.460 0.180 0.000 1.315 43 W HN 0.600 nan 8.180 nan 0.000 0.419 44 K N 1.567 122.097 120.400 0.216 0.000 1.699 44 K HA -0.375 3.944 4.320 -0.002 0.000 0.127 44 K C 1.157 177.738 176.600 -0.032 0.000 1.157 44 K CA 2.311 58.612 56.287 0.023 0.000 0.341 44 K CB -1.173 31.267 32.500 -0.100 0.000 0.645 44 K HN 0.532 nan 8.250 nan 0.000 0.848 45 N N 2.193 120.775 118.700 -0.197 0.000 2.322 45 N HA -0.016 4.723 4.740 -0.002 0.000 0.194 45 N C 0.005 175.304 175.510 -0.352 0.000 1.126 45 N CA 0.713 53.600 53.050 -0.272 0.000 0.845 45 N CB -0.029 38.257 38.487 -0.335 0.000 0.976 45 N HN 0.319 nan 8.380 nan 0.000 0.475 46 H N 0.322 119.433 119.070 0.069 0.000 2.615 46 H HA 0.514 5.069 4.556 -0.002 0.000 0.346 46 H C -0.501 174.963 175.328 0.226 0.000 1.200 46 H CA -0.433 55.706 56.048 0.152 0.000 1.264 46 H CB 1.760 31.639 29.762 0.195 0.000 1.699 46 H HN -0.035 nan 8.280 nan 0.000 0.567 47 K N 1.145 121.774 120.400 0.381 0.000 2.397 47 K HA 0.395 4.714 4.320 -0.002 0.000 0.253 47 K C -1.304 175.482 176.600 0.311 0.000 0.932 47 K CA -0.388 56.072 56.287 0.289 0.000 0.795 47 K CB 0.693 33.316 32.500 0.204 0.000 1.159 47 K HN 0.474 nan 8.250 nan 0.000 0.424 48 I N 5.663 126.388 120.570 0.258 0.000 2.359 48 I HA 0.391 4.560 4.170 -0.002 0.000 0.294 48 I C -0.254 175.941 176.117 0.130 0.000 0.987 48 I CA -0.825 60.603 61.300 0.214 0.000 1.225 48 I CB 1.196 39.229 38.000 0.055 0.000 1.366 48 I HN 0.499 nan 8.210 nan 0.000 0.466 49 I N 5.409 126.068 120.570 0.148 0.000 2.355 49 I HA 0.261 4.430 4.170 -0.002 0.000 0.288 49 I C -0.409 175.725 176.117 0.027 0.000 0.999 49 I CA -0.373 60.957 61.300 0.049 0.000 1.163 49 I CB 1.417 39.457 38.000 0.067 0.000 1.316 49 I HN 0.533 nan 8.210 nan 0.000 0.454 53 G N 0.715 109.355 108.800 -0.266 0.000 2.414 53 G HA2 0.393 4.352 3.960 -0.002 0.000 0.236 53 G HA3 0.393 4.352 3.960 -0.002 0.000 0.236 53 G C -0.206 174.570 174.900 -0.207 0.000 1.293 53 G CA -0.113 44.810 45.100 -0.294 0.000 0.869 53 G HN 0.205 nan 8.290 nan 0.000 0.556 54 F N 1.099 120.974 119.950 -0.125 0.000 2.403 54 F HA 0.580 5.106 4.527 -0.002 0.000 0.320 54 F C 1.289 177.057 175.800 -0.053 0.000 1.176 54 F CA 0.425 58.356 58.000 -0.115 0.000 1.206 54 F CB 0.528 39.429 39.000 -0.165 0.000 1.235 54 F HN 1.058 nan 8.300 nan 0.000 0.565 55 G N 0.498 109.427 108.800 0.215 0.000 2.693 55 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.226 55 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.226 55 G C -0.686 174.318 174.900 0.172 0.000 1.354 55 G CA -0.376 44.838 45.100 0.190 0.000 0.873 55 G HN 0.798 nan 8.290 nan 0.000 0.562 60 L N 3.455 124.603 121.223 -0.125 0.000 2.259 60 L HA 0.648 4.987 4.340 -0.002 0.000 0.288 60 L C -2.155 174.695 176.870 -0.033 0.000 1.051 60 L CA -2.044 52.738 54.840 -0.096 0.000 0.824 60 L CB 0.620 42.586 42.059 -0.156 0.000 1.206 60 L HN -0.156 nan 8.230 nan 0.000 0.429 61 P HA 0.071 nan 4.420 nan 0.000 0.267 61 P C -0.088 177.242 177.300 0.050 0.000 1.200 61 P CA -0.149 62.972 63.100 0.035 0.000 0.772 61 P CB 0.505 32.219 31.700 0.023 0.000 0.855 62 K N 1.182 121.628 120.400 0.076 0.000 2.283 62 K HA -0.151 4.168 4.320 -0.002 0.000 0.202 62 K C 1.067 177.701 176.600 0.057 0.000 1.048 62 K CA 1.581 57.920 56.287 0.085 0.000 0.948 62 K CB -0.245 32.313 32.500 0.096 0.000 0.742 62 K HN 0.188 nan 8.250 nan 0.000 0.458 63 E N 0.749 120.973 120.200 0.040 0.000 2.152 63 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 63 E C 1.854 178.470 176.600 0.026 0.000 0.983 63 E CA 0.992 57.409 56.400 0.029 0.000 0.818 63 E CB -0.078 29.634 29.700 0.021 0.000 0.758 63 E HN 0.154 nan 8.360 nan 0.000 0.467 64 V N 0.628 120.555 119.914 0.023 0.000 2.591 64 V HA -0.183 3.936 4.120 -0.002 0.000 0.249 64 V C 2.377 178.484 176.094 0.022 0.000 1.053 64 V CA 1.421 63.730 62.300 0.015 0.000 1.068 64 V CB -0.385 31.440 31.823 0.004 0.000 0.689 64 V HN 0.251 nan 8.190 nan 0.000 0.462 65 Q N 0.426 120.245 119.800 0.032 0.000 2.061 65 Q HA -0.302 4.037 4.340 -0.002 0.000 0.204 65 Q C 2.341 178.375 176.000 0.056 0.000 0.984 65 Q CA 2.395 58.228 55.803 0.049 0.000 0.846 65 Q CB -0.103 28.680 28.738 0.076 0.000 0.902 65 Q HN 0.760 nan 8.270 nan 0.000 0.421 66 E N 0.020 120.250 120.200 0.049 0.000 2.106 66 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 66 E C 2.105 178.724 176.600 0.031 0.000 0.984 66 E CA 1.034 57.457 56.400 0.038 0.000 0.806 66 E CB -0.057 29.662 29.700 0.031 0.000 0.750 66 E HN 0.257 nan 8.360 nan 0.000 0.458 67 R N 0.565 121.082 120.500 0.028 0.000 2.081 67 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 67 R C 2.266 178.588 176.300 0.036 0.000 1.131 67 R CA 1.540 57.656 56.100 0.026 0.000 0.960 67 R CB -0.309 30.002 30.300 0.019 0.000 0.856 67 R HN 0.232 nan 8.270 nan 0.000 0.436 68 I N 1.222 121.816 120.570 0.039 0.000 2.179 68 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 68 I C 2.675 178.841 176.117 0.081 0.000 1.088 68 I CA 1.606 62.934 61.300 0.047 0.000 1.357 68 I CB -0.395 37.626 38.000 0.035 0.000 1.051 68 I HN 0.314 nan 8.210 nan 0.000 0.409 69 K N 0.927 121.380 120.400 0.088 0.000 2.063 69 K HA -0.249 4.070 4.320 -0.002 0.000 0.208 69 K C 1.594 178.228 176.600 0.056 0.000 1.048 69 K CA 2.038 58.378 56.287 0.088 0.000 0.928 69 K CB -0.102 32.404 32.500 0.010 0.000 0.713 69 K HN 0.244 nan 8.250 nan 0.000 0.442 70 D N 0.890 121.316 120.400 0.043 0.000 2.144 70 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 70 D C 1.734 178.101 176.300 0.112 0.000 0.984 70 D CA 1.171 55.199 54.000 0.047 0.000 0.834 70 D CB -0.061 40.756 40.800 0.028 0.000 0.955 70 D HN 0.419 nan 8.370 nan 0.000 0.465 71 E N 0.094 120.365 120.200 0.118 0.000 2.072 71 E HA -0.083 4.266 4.350 -0.002 0.000 0.191 71 E C 2.312 179.048 176.600 0.227 0.000 0.985 71 E CA 0.424 56.924 56.400 0.167 0.000 0.801 71 E CB 0.036 29.801 29.700 0.108 0.000 0.750 71 E HN 0.295 nan 8.360 nan 0.000 0.452 72 I N 0.443 121.127 120.570 0.190 0.000 2.202 72 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 72 I C 2.328 178.644 176.117 0.331 0.000 1.091 72 I CA 0.702 62.148 61.300 0.243 0.000 1.368 72 I CB -0.189 37.960 38.000 0.249 0.000 1.058 72 I HN -0.002 nan 8.210 nan 0.000 0.410 73 V N 0.444 120.490 119.914 0.220 0.000 2.287 73 V HA -0.348 3.771 4.120 -0.002 0.000 0.248 73 V C 2.534 178.807 176.094 0.298 0.000 1.053 73 V CA 2.347 64.734 62.300 0.145 0.000 1.027 73 V CB -0.832 30.925 31.823 -0.109 0.000 0.646 73 V HN 0.464 nan 8.190 nan 0.000 0.447 74 H N -0.807 118.370 119.070 0.177 0.000 2.353 74 H HA -0.194 4.361 4.556 -0.001 0.000 0.300 74 H C 1.929 177.369 175.328 0.187 0.000 1.090 74 H CA 2.170 58.313 56.048 0.159 0.000 1.327 74 H CB -0.367 29.466 29.762 0.119 0.000 1.383 74 H HN 0.396 nan 8.280 nan 0.000 0.508 75 F N 0.375 120.352 119.950 0.044 0.000 2.102 75 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 75 F C 2.216 178.031 175.800 0.025 0.000 1.105 75 F CA 1.748 59.749 58.000 0.002 0.000 1.239 75 F CB -0.358 38.685 39.000 0.071 0.000 0.991 75 F HN 0.163 nan 8.300 nan 0.000 0.474 76 I N 0.043 120.830 120.570 0.362 0.000 2.315 76 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 76 I C 2.244 178.398 176.117 0.062 0.000 1.117 76 I CA 1.449 62.906 61.300 0.262 0.000 1.404 76 I CB -0.596 37.673 38.000 0.448 0.000 1.071 76 I HN 0.216 nan 8.210 nan 0.000 0.419 77 E N 0.847 121.116 120.200 0.116 0.000 2.051 77 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 77 E C 1.645 178.171 176.600 -0.123 0.000 0.991 77 E CA 1.434 57.844 56.400 0.017 0.000 0.799 77 E CB -0.029 29.729 29.700 0.097 0.000 0.748 77 E HN 0.434 nan 8.360 nan 0.000 0.449 78 D N 0.084 120.334 120.400 -0.250 0.000 2.219 78 D HA -0.063 4.576 4.640 -0.002 0.000 0.205 78 D C 1.089 177.210 176.300 -0.298 0.000 0.970 78 D CA 0.773 54.588 54.000 -0.308 0.000 0.851 78 D CB -0.097 40.432 40.800 -0.451 0.000 0.943 78 D HN 0.104 nan 8.370 nan 0.000 0.488 79 N N -0.028 118.447 118.700 -0.375 0.000 2.203 79 N HA 0.163 4.902 4.740 -0.002 0.000 0.207 79 N C 1.346 176.748 175.510 -0.179 0.000 1.130 79 N CA 0.063 52.911 53.050 -0.338 0.000 0.861 79 N CB 0.977 39.101 38.487 -0.604 0.000 1.005 79 N HN 0.000 nan 8.380 nan 0.000 0.507 80 A N 1.984 124.717 122.820 -0.146 0.000 1.927 80 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 80 A C 2.063 179.592 177.584 -0.092 0.000 1.185 80 A CA 1.388 53.358 52.037 -0.111 0.000 0.639 80 A CB -0.150 18.770 19.000 -0.133 0.000 0.820 80 A HN 0.039 nan 8.150 nan 0.000 0.451 81 K N 0.145 120.492 120.400 -0.088 0.000 2.442 81 K HA -0.032 4.287 4.320 -0.002 0.000 0.198 81 K C 0.281 176.852 176.600 -0.048 0.000 1.044 81 K CA 0.664 56.912 56.287 -0.066 0.000 0.948 81 K CB -0.314 32.150 32.500 -0.060 0.000 0.762 81 K HN 0.487 nan 8.250 nan 0.000 0.472 82 N N 0.245 118.915 118.700 -0.049 0.000 2.235 82 N HA 0.170 4.909 4.740 -0.002 0.000 0.231 82 N C -0.448 175.067 175.510 0.008 0.000 1.177 82 N CA -0.018 53.020 53.050 -0.020 0.000 0.874 82 N CB 0.914 39.386 38.487 -0.025 0.000 1.097 82 N HN 0.096 nan 8.380 nan 0.000 0.518 83 I N 0.685 121.253 120.570 -0.003 0.000 2.355 83 I HA 0.169 4.338 4.170 -0.002 0.000 0.288 83 I C 0.677 176.792 176.117 -0.004 0.000 0.999 83 I CA -0.418 60.895 61.300 0.021 0.000 1.163 83 I CB 1.744 39.759 38.000 0.025 0.000 1.316 83 I HN -0.154 nan 8.210 nan 0.000 0.454 84 D N 4.437 124.843 120.400 0.011 0.000 2.183 84 D HA 0.028 4.667 4.640 -0.002 0.000 0.205 84 D C 0.372 176.645 176.300 -0.045 0.000 0.962 84 D CA 1.310 55.302 54.000 -0.012 0.000 0.849 84 D CB 1.102 41.906 40.800 0.007 0.000 0.978 84 D HN 0.255 nan 8.370 nan 0.000 0.488 85 V N -0.508 119.375 119.914 -0.051 0.000 3.147 85 V HA 0.602 4.721 4.120 -0.002 0.000 0.299 85 V C -1.895 174.138 176.094 -0.102 0.000 1.302 85 V CA -0.759 61.486 62.300 -0.092 0.000 1.015 85 V CB 2.189 33.941 31.823 -0.118 0.000 1.086 85 V HN 0.065 nan 8.190 nan 0.000 0.437 86 A N 4.209 126.948 122.820 -0.135 0.000 2.355 86 A HA 0.879 5.198 4.320 -0.002 0.000 0.317 86 A C -1.252 176.196 177.584 -0.226 0.000 1.094 86 A CA -0.555 51.396 52.037 -0.143 0.000 0.764 86 A CB 1.919 20.868 19.000 -0.085 0.000 1.230 86 A HN 1.184 nan 8.150 nan 0.000 0.448 87 V N 3.229 122.907 119.914 -0.394 0.000 2.334 87 V HA 0.354 4.473 4.120 -0.002 0.000 0.281 87 V C -0.629 175.328 176.094 -0.229 0.000 1.016 87 V CA -0.413 61.609 62.300 -0.463 0.000 0.832 87 V CB 1.060 32.238 31.823 -1.075 0.000 0.999 87 V HN 0.790 nan 8.190 nan 0.000 0.439 88 L N 7.659 128.877 121.223 -0.008 0.000 2.257 88 L HA 0.597 4.936 4.340 -0.002 0.000 0.290 88 L C -0.238 176.712 176.870 0.133 0.000 1.044 88 L CA 0.228 55.159 54.840 0.152 0.000 0.810 88 L CB 1.448 43.694 42.059 0.312 0.000 1.193 88 L HN 0.421 nan 8.230 nan 0.000 0.425 89 V N 6.308 126.298 119.914 0.126 0.000 2.432 89 V HA 0.551 4.670 4.120 -0.002 0.000 0.275 89 V C 0.180 176.369 176.094 0.158 0.000 1.043 89 V CA -0.287 62.095 62.300 0.138 0.000 0.925 89 V CB 1.161 33.062 31.823 0.131 0.000 0.985 89 V HN 0.699 nan 8.190 nan 0.000 0.466 90 V N 0.952 120.973 119.914 0.178 0.000 2.960 90 V HA 0.693 4.812 4.120 -0.002 0.000 0.315 90 V C -0.656 175.520 176.094 0.136 0.000 1.087 90 V CA -0.856 61.555 62.300 0.184 0.000 0.982 90 V CB 2.248 34.228 31.823 0.262 0.000 1.039 90 V HN 0.733 nan 8.190 nan 0.000 0.437 91 D N 1.968 122.435 120.400 0.112 0.000 2.396 91 D HA 0.399 5.038 4.640 -0.002 0.000 0.225 91 D C 1.228 177.573 176.300 0.074 0.000 1.121 91 D CA 0.522 54.572 54.000 0.083 0.000 0.853 91 D CB 1.328 42.169 40.800 0.067 0.000 1.043 91 D HN 0.845 nan 8.370 nan 0.000 0.500 92 G N 4.158 113.000 108.800 0.069 0.000 2.450 92 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.220 92 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.220 92 G C 1.353 176.261 174.900 0.012 0.000 1.130 92 G CA 0.747 45.873 45.100 0.043 0.000 0.760 92 G HN 0.524 nan 8.290 nan 0.000 0.557 93 K N 0.308 120.718 120.400 0.017 0.000 2.007 93 K HA 0.152 4.471 4.320 -0.002 0.000 0.206 93 K C 2.792 179.387 176.600 -0.008 0.000 1.047 93 K CA 1.138 57.424 56.287 -0.001 0.000 0.937 93 K CB -0.244 32.262 32.500 0.011 0.000 0.718 93 K HN 0.194 nan 8.250 nan 0.000 0.438 94 A N 0.913 123.741 122.820 0.014 0.000 1.930 94 A HA 0.060 4.379 4.320 -0.002 0.000 0.215 94 A C 2.288 179.880 177.584 0.013 0.000 1.176 94 A CA 1.369 53.415 52.037 0.015 0.000 0.632 94 A CB -0.678 18.341 19.000 0.033 0.000 0.819 94 A HN 0.449 nan 8.150 nan 0.000 0.445 95 A N 0.661 123.501 122.820 0.033 0.000 1.903 95 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 95 A C 0.185 177.809 177.584 0.067 0.000 1.191 95 A CA 2.203 54.276 52.037 0.061 0.000 0.638 95 A CB -1.757 17.311 19.000 0.112 0.000 0.823 95 A HN 0.464 nan 8.150 nan 0.000 0.451 96 P HA -0.081 nan 4.420 nan 0.000 0.219 96 P C 1.165 178.381 177.300 -0.140 0.000 1.150 96 P CA 1.018 64.048 63.100 -0.118 0.000 0.814 96 P CB 0.048 31.462 31.700 -0.476 0.000 0.787 97 E N -0.636 119.507 120.200 -0.094 0.000 2.158 97 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 97 E C 2.087 178.713 176.600 0.042 0.000 0.982 97 E CA 0.685 57.056 56.400 -0.047 0.000 0.823 97 E CB -0.652 29.023 29.700 -0.040 0.000 0.766 97 E HN 0.330 nan 8.360 nan 0.000 0.468 98 I N 0.824 121.422 120.570 0.046 0.000 2.252 98 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 98 I C 2.373 178.546 176.117 0.093 0.000 1.102 98 I CA 0.814 62.150 61.300 0.061 0.000 1.385 98 I CB -0.204 37.758 38.000 -0.062 0.000 1.064 98 I HN 0.021 nan 8.210 nan 0.000 0.414 99 I N 0.843 121.477 120.570 0.107 0.000 2.208 99 I HA -0.324 3.845 4.170 -0.002 0.000 0.245 99 I C 2.461 178.737 176.117 0.265 0.000 1.097 99 I CA 1.610 63.028 61.300 0.196 0.000 1.363 99 I CB -0.319 37.870 38.000 0.315 0.000 1.051 99 I HN 0.177 nan 8.210 nan 0.000 0.413 100 K N 0.419 120.964 120.400 0.241 0.000 2.097 100 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 100 K C 2.195 178.909 176.600 0.190 0.000 1.049 100 K CA 1.205 57.616 56.287 0.207 0.000 0.933 100 K CB -0.183 32.389 32.500 0.119 0.000 0.717 100 K HN 0.340 nan 8.250 nan 0.000 0.442 101 R N -0.457 120.171 120.500 0.214 0.000 2.115 101 R HA -0.087 4.252 4.340 -0.002 0.000 0.226 101 R C 1.964 178.413 176.300 0.249 0.000 1.100 101 R CA 1.095 57.317 56.100 0.203 0.000 0.980 101 R CB -0.158 30.261 30.300 0.199 0.000 0.875 101 R HN 0.258 nan 8.270 nan 0.000 0.445 102 W N 1.853 123.186 121.300 0.055 0.000 2.409 102 W HA -0.037 4.622 4.660 -0.001 0.000 0.299 102 W C 2.008 178.557 176.519 0.050 0.000 1.203 102 W CA 0.750 58.125 57.345 0.051 0.000 1.298 102 W CB -0.364 29.134 29.460 0.063 0.000 1.127 102 W HN 0.113 nan 8.180 nan 0.000 0.528 103 E N 0.147 120.517 120.200 0.283 0.000 2.077 103 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 103 E C 2.020 178.688 176.600 0.113 0.000 0.989 103 E CA 1.229 57.735 56.400 0.178 0.000 0.800 103 E CB -0.359 29.438 29.700 0.162 0.000 0.746 103 E HN 0.215 nan 8.360 nan 0.000 0.452 104 K N 1.308 121.771 120.400 0.105 0.000 2.089 104 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 104 K C 1.963 178.579 176.600 0.027 0.000 1.048 104 K CA 1.785 58.108 56.287 0.060 0.000 0.926 104 K CB -0.071 32.461 32.500 0.054 0.000 0.714 104 K HN 0.058 nan 8.250 nan 0.000 0.448 105 R N -0.853 119.649 120.500 0.003 0.000 2.356 105 R HA 0.149 4.488 4.340 -0.002 0.000 0.234 105 R C 0.687 176.964 176.300 -0.038 0.000 0.929 105 R CA 0.568 56.642 56.100 -0.042 0.000 1.084 105 R CB 0.024 30.259 30.300 -0.110 0.000 1.105 105 R HN 0.243 nan 8.270 nan 0.000 0.515 106 G N 0.735 109.539 108.800 0.007 0.000 2.176 106 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.252 106 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.252 106 G C -0.572 174.342 174.900 0.024 0.000 1.024 106 G CA 0.262 45.373 45.100 0.019 0.000 0.755 106 G HN 0.564 nan 8.290 nan 0.000 0.507 107 E N -0.563 119.664 120.200 0.046 0.000 2.244 107 E HA 0.587 4.936 4.350 -0.002 0.000 0.266 107 E C 0.206 176.963 176.600 0.262 0.000 0.914 107 E CA -1.233 55.220 56.400 0.089 0.000 0.794 107 E CB 1.512 31.160 29.700 -0.087 0.000 1.210 107 E HN 0.104 nan 8.360 nan 0.000 0.414 108 I N 2.935 123.672 120.570 0.277 0.000 2.337 108 I HA 0.207 4.376 4.170 -0.002 0.000 0.291 108 I C -2.187 174.141 176.117 0.352 0.000 1.046 108 I CA -2.469 58.982 61.300 0.253 0.000 1.324 108 I CB -0.035 38.056 38.000 0.152 0.000 1.409 108 I HN 0.137 nan 8.210 nan 0.000 0.494 109 P HA 0.186 nan 4.420 nan 0.000 0.266 109 P C 1.274 178.472 177.300 -0.169 0.000 1.195 109 P CA -0.095 62.946 63.100 -0.099 0.000 0.768 109 P CB 1.032 32.693 31.700 -0.065 0.000 0.838 110 I N 1.279 121.600 120.570 -0.416 0.000 2.151 110 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 110 I C 1.531 177.550 176.117 -0.163 0.000 1.080 110 I CA 1.688 62.821 61.300 -0.278 0.000 1.339 110 I CB -0.391 37.411 38.000 -0.331 0.000 1.039 110 I HN 0.386 nan 8.210 nan 0.000 0.409 111 D N 0.357 120.703 120.400 -0.090 0.000 2.144 111 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 111 D C 2.329 178.528 176.300 -0.168 0.000 0.984 111 D CA 1.135 55.147 54.000 0.021 0.000 0.834 111 D CB -0.195 40.742 40.800 0.229 0.000 0.955 111 D HN 0.156 nan 8.370 nan 0.000 0.465 112 V N 0.839 120.716 119.914 -0.061 0.000 2.323 112 V HA -0.177 3.942 4.120 -0.002 0.000 0.244 112 V C 2.456 178.504 176.094 -0.078 0.000 1.041 112 V CA 1.549 63.794 62.300 -0.092 0.000 1.025 112 V CB -0.375 31.518 31.823 0.118 0.000 0.656 112 V HN 0.202 nan 8.190 nan 0.000 0.451 113 E N -0.420 119.766 120.200 -0.024 0.000 2.058 113 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 113 E C 2.115 178.725 176.600 0.017 0.000 0.997 113 E CA 1.774 58.174 56.400 -0.001 0.000 0.801 113 E CB -0.178 29.512 29.700 -0.017 0.000 0.746 113 E HN 0.529 nan 8.360 nan 0.000 0.450 114 F N 0.024 119.875 119.950 -0.166 0.000 2.163 114 F HA -0.154 4.372 4.527 -0.002 0.000 0.297 114 F C 2.108 177.897 175.800 -0.017 0.000 1.094 114 F CA 1.412 59.357 58.000 -0.091 0.000 1.290 114 F CB -0.551 38.350 39.000 -0.167 0.000 1.017 114 F HN 0.113 nan 8.300 nan 0.000 0.483 115 Y N 1.034 121.158 120.300 -0.293 0.000 2.224 115 Y HA -0.253 4.296 4.550 -0.001 0.000 0.289 115 Y C 2.405 178.116 175.900 -0.314 0.000 1.146 115 Y CA 2.105 59.952 58.100 -0.422 0.000 1.182 115 Y CB -0.480 37.495 38.460 -0.808 0.000 0.983 115 Y HN 0.178 nan 8.280 nan 0.000 0.524 116 Q N -1.291 118.455 119.800 -0.090 0.000 2.230 116 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 116 Q C 2.016 177.940 176.000 -0.126 0.000 0.963 116 Q CA 1.329 57.095 55.803 -0.061 0.000 0.866 116 Q CB -0.337 28.419 28.738 0.030 0.000 0.931 116 Q HN 0.602 nan 8.270 nan 0.000 0.452 117 F N 1.192 120.965 119.950 -0.297 0.000 2.113 117 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 117 F C 1.640 177.209 175.800 -0.385 0.000 1.103 117 F CA 1.180 59.002 58.000 -0.297 0.000 1.248 117 F CB -0.204 38.620 39.000 -0.293 0.000 0.999 117 F HN -0.066 nan 8.300 nan 0.000 0.475 118 L N 0.114 120.886 121.223 -0.752 0.000 2.127 118 L HA -0.204 4.135 4.340 -0.002 0.000 0.211 118 L C 2.593 179.093 176.870 -0.617 0.000 1.089 118 L CA 1.485 55.840 54.840 -0.809 0.000 0.757 118 L CB -0.671 40.943 42.059 -0.742 0.000 0.899 118 L HN 0.128 nan 8.230 nan 0.000 0.434 119 R N 0.707 120.886 120.500 -0.536 0.000 2.092 119 R HA -0.140 4.199 4.340 -0.002 0.000 0.231 119 R C 2.018 178.147 176.300 -0.284 0.000 1.119 119 R CA 1.349 57.228 56.100 -0.370 0.000 0.970 119 R CB -0.220 29.919 30.300 -0.268 0.000 0.864 119 R HN 0.350 nan 8.270 nan 0.000 0.440 120 E N -0.457 119.570 120.200 -0.288 0.000 2.204 120 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 120 E C 0.907 177.342 176.600 -0.275 0.000 0.990 120 E CA 0.876 57.141 56.400 -0.225 0.000 0.821 120 E CB 0.032 29.630 29.700 -0.170 0.000 0.750 120 E HN 0.185 nan 8.360 nan 0.000 0.477 121 L N 0.605 121.577 121.223 -0.418 0.000 2.592 121 L HA 0.018 4.357 4.340 -0.002 0.000 0.227 121 L C -0.236 176.470 176.870 -0.275 0.000 1.127 121 L CA 0.580 55.193 54.840 -0.378 0.000 0.884 121 L CB 0.094 41.819 42.059 -0.557 0.000 1.065 121 L HN -0.038 nan 8.230 nan 0.000 0.457 122 D N -0.172 120.077 120.400 -0.251 0.000 2.870 122 D HA -0.226 4.413 4.640 -0.002 0.000 0.228 122 D C 0.134 176.320 176.300 -0.191 0.000 1.147 122 D CA 0.739 54.625 54.000 -0.190 0.000 0.757 122 D CB -1.359 39.359 40.800 -0.136 0.000 1.091 122 D HN 0.256 nan 8.370 nan 0.000 0.429 123 I N 1.079 121.499 120.570 -0.249 0.000 2.304 123 I HA 0.192 4.361 4.170 -0.002 0.000 0.291 123 I C -1.895 174.091 176.117 -0.219 0.000 1.018 123 I CA -1.868 59.302 61.300 -0.218 0.000 1.260 123 I CB 1.077 38.931 38.000 -0.243 0.000 1.390 123 I HN -0.333 nan 8.210 nan 0.000 0.475 124 P HA 0.044 nan 4.420 nan 0.000 0.264 124 P C -0.779 176.423 177.300 -0.163 0.000 1.193 124 P CA 0.176 63.192 63.100 -0.141 0.000 0.763 124 P CB 0.381 32.021 31.700 -0.100 0.000 0.810 125 T N 4.181 118.633 114.554 -0.169 0.000 2.848 125 T HA 0.554 4.903 4.350 -0.002 0.000 0.285 125 T C 0.061 174.719 174.700 -0.070 0.000 0.995 125 T CA -0.348 61.657 62.100 -0.158 0.000 0.970 125 T CB 0.668 69.356 68.868 -0.299 0.000 0.976 125 T HN 0.161 nan 8.240 nan 0.000 0.441 126 I N 2.550 123.069 120.570 -0.085 0.000 2.377 126 I HA 0.440 4.609 4.170 -0.002 0.000 0.293 126 I C -0.348 175.735 176.117 -0.056 0.000 0.987 126 I CA -1.055 60.197 61.300 -0.080 0.000 1.185 126 I CB 1.816 39.759 38.000 -0.095 0.000 1.341 126 I HN 0.263 nan 8.210 nan 0.000 0.455 127 V N 5.935 125.790 119.914 -0.099 0.000 2.350 127 V HA 0.421 4.540 4.120 -0.002 0.000 0.276 127 V C 0.504 176.633 176.094 0.059 0.000 1.028 127 V CA -0.619 61.674 62.300 -0.011 0.000 0.860 127 V CB 1.202 32.930 31.823 -0.159 0.000 0.990 127 V HN 0.823 nan 8.190 nan 0.000 0.453 128 A N 5.467 128.340 122.820 0.088 0.000 2.310 128 A HA 0.554 4.873 4.320 -0.002 0.000 0.300 128 A C -0.104 177.570 177.584 0.150 0.000 1.269 128 A CA -0.288 51.814 52.037 0.109 0.000 0.909 128 A CB 0.265 19.327 19.000 0.104 0.000 1.144 128 A HN 0.678 nan 8.150 nan 0.000 0.540 129 V N 4.907 124.918 119.914 0.162 0.000 2.299 129 V HA 0.079 4.198 4.120 -0.002 0.000 0.255 129 V C 0.511 176.674 176.094 0.115 0.000 1.100 129 V CA -0.419 61.975 62.300 0.157 0.000 0.938 129 V CB -0.307 31.614 31.823 0.164 0.000 1.139 129 V HN 0.905 nan 8.190 nan 0.000 0.490 130 N N 3.383 122.149 118.700 0.110 0.000 2.463 130 N HA 0.315 5.054 4.740 -0.002 0.000 0.270 130 N C 0.353 175.914 175.510 0.085 0.000 1.205 130 N CA -0.355 52.753 53.050 0.096 0.000 0.974 130 N CB 0.472 39.014 38.487 0.091 0.000 1.197 130 N HN 0.557 nan 8.380 nan 0.000 0.504 131 K N 0.077 120.530 120.400 0.090 0.000 3.218 131 K HA -0.174 4.145 4.320 -0.002 0.000 0.276 131 K C 0.463 177.113 176.600 0.084 0.000 1.173 131 K CA 0.192 56.534 56.287 0.093 0.000 0.812 131 K CB -1.742 30.803 32.500 0.075 0.000 1.275 131 K HN 0.397 nan 8.250 nan 0.000 0.504 132 L N 2.236 123.509 121.223 0.085 0.000 2.189 132 L HA -0.183 4.156 4.340 -0.002 0.000 0.214 132 L C 2.102 178.998 176.870 0.043 0.000 1.097 132 L CA 2.575 57.450 54.840 0.059 0.000 0.764 132 L CB -0.333 41.762 42.059 0.060 0.000 0.900 132 L HN 0.404 nan 8.230 nan 0.000 0.436 133 D N -1.097 119.342 120.400 0.066 0.000 2.351 133 D HA -0.232 4.407 4.640 -0.002 0.000 0.216 133 D C 1.330 177.643 176.300 0.021 0.000 0.968 133 D CA 0.981 54.994 54.000 0.021 0.000 0.899 133 D CB -0.158 40.668 40.800 0.044 0.000 0.907 133 D HN 0.472 nan 8.370 nan 0.000 0.514 134 K N -0.013 120.412 120.400 0.041 0.000 2.353 134 K HA 0.272 4.591 4.320 -0.002 0.000 0.195 134 K C 0.523 177.129 176.600 0.009 0.000 1.031 134 K CA -0.097 56.207 56.287 0.029 0.000 1.079 134 K CB 1.168 33.694 32.500 0.042 0.000 0.857 134 K HN 0.159 nan 8.250 nan 0.000 0.535 135 I N 2.598 123.171 120.570 0.005 0.000 2.304 135 I HA 0.064 4.233 4.170 -0.002 0.000 0.291 135 I C 1.202 177.308 176.117 -0.017 0.000 1.018 135 I CA -0.413 60.882 61.300 -0.008 0.000 1.260 135 I CB 1.383 39.380 38.000 -0.006 0.000 1.390 135 I HN 0.035 nan 8.210 nan 0.000 0.475 136 K N 4.501 124.887 120.400 -0.024 0.000 2.155 136 K HA -0.046 4.273 4.320 -0.002 0.000 0.203 136 K C 0.718 177.301 176.600 -0.029 0.000 1.052 136 K CA 1.233 57.504 56.287 -0.026 0.000 0.948 136 K CB 0.194 32.678 32.500 -0.028 0.000 0.728 136 K HN 0.473 nan 8.250 nan 0.000 0.448 137 N N 0.777 119.456 118.700 -0.036 0.000 2.762 137 N HA 0.041 4.780 4.740 -0.002 0.000 0.252 137 N C -0.020 175.464 175.510 -0.044 0.000 1.269 137 N CA -0.313 52.714 53.050 -0.038 0.000 0.799 137 N CB 1.608 40.069 38.487 -0.043 0.000 1.173 137 N HN 0.055 nan 8.380 nan 0.000 0.516 138 V N 2.537 122.431 119.914 -0.034 0.000 2.407 138 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 138 V C 2.145 178.206 176.094 -0.054 0.000 1.055 138 V CA 2.036 64.315 62.300 -0.036 0.000 1.049 138 V CB -0.095 31.719 31.823 -0.015 0.000 0.662 138 V HN 0.601 nan 8.190 nan 0.000 0.455 139 Q N 0.542 120.313 119.800 -0.047 0.000 2.135 139 Q HA -0.257 4.082 4.340 -0.002 0.000 0.204 139 Q C 2.171 178.125 176.000 -0.076 0.000 0.981 139 Q CA 2.562 58.330 55.803 -0.059 0.000 0.856 139 Q CB -0.473 28.241 28.738 -0.040 0.000 0.902 139 Q HN 0.813 nan 8.270 nan 0.000 0.425 140 E N -1.208 118.955 120.200 -0.063 0.000 2.106 140 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 140 E C 1.781 178.340 176.600 -0.068 0.000 0.984 140 E CA 1.241 57.606 56.400 -0.058 0.000 0.806 140 E CB 0.088 29.755 29.700 -0.055 0.000 0.750 140 E HN 0.270 nan 8.360 nan 0.000 0.458 141 V N 1.393 121.254 119.914 -0.090 0.000 2.307 141 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 141 V C 2.411 178.404 176.094 -0.168 0.000 1.045 141 V CA 1.613 63.853 62.300 -0.101 0.000 1.024 141 V CB -0.342 31.427 31.823 -0.091 0.000 0.651 141 V HN 0.357 nan 8.190 nan 0.000 0.449 142 I N 0.469 120.891 120.570 -0.247 0.000 2.286 142 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 142 I C 2.266 178.045 176.117 -0.563 0.000 1.115 142 I CA 1.252 62.240 61.300 -0.520 0.000 1.392 142 I CB -0.458 37.323 38.000 -0.364 0.000 1.065 142 I HN 0.380 nan 8.210 nan 0.000 0.418 143 N N 0.733 119.262 118.700 -0.286 0.000 2.188 143 N HA -0.181 4.558 4.740 -0.002 0.000 0.184 143 N C 1.718 177.106 175.510 -0.203 0.000 1.018 143 N CA 1.174 54.091 53.050 -0.221 0.000 0.858 143 N CB -0.457 37.966 38.487 -0.107 0.000 0.989 143 N HN 0.279 nan 8.380 nan 0.000 0.426 144 F N 1.716 121.497 119.950 -0.281 0.000 2.102 144 F HA -0.016 4.510 4.527 -0.002 0.000 0.298 144 F C 2.008 177.609 175.800 -0.331 0.000 1.105 144 F CA 1.078 58.936 58.000 -0.236 0.000 1.239 144 F CB -0.255 38.636 39.000 -0.182 0.000 0.991 144 F HN -0.078 nan 8.300 nan 0.000 0.474 145 L N -0.124 120.857 121.223 -0.403 0.000 2.083 145 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 145 L C 2.786 179.155 176.870 -0.835 0.000 1.083 145 L CA 1.059 55.432 54.840 -0.778 0.000 0.752 145 L CB -1.286 40.243 42.059 -0.882 0.000 0.899 145 L HN 0.264 nan 8.230 nan 0.000 0.433 146 A N -0.417 121.962 122.820 -0.734 0.000 1.902 146 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 146 A C 2.337 179.810 177.584 -0.185 0.000 1.181 146 A CA 1.601 53.446 52.037 -0.320 0.000 0.623 146 A CB -0.435 18.406 19.000 -0.264 0.000 0.818 146 A HN 0.360 nan 8.150 nan 0.000 0.443 147 E N 0.160 120.202 120.200 -0.263 0.000 2.072 147 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 147 E C 1.649 178.136 176.600 -0.188 0.000 0.985 147 E CA 1.093 57.372 56.400 -0.201 0.000 0.801 147 E CB -0.123 29.432 29.700 -0.241 0.000 0.750 147 E HN 0.389 nan 8.360 nan 0.000 0.452 148 K N -0.111 120.102 120.400 -0.312 0.000 2.155 148 K HA -0.068 4.251 4.320 -0.002 0.000 0.203 148 K C 1.810 178.519 176.600 0.181 0.000 1.052 148 K CA 0.517 56.716 56.287 -0.146 0.000 0.948 148 K CB -0.279 32.062 32.500 -0.265 0.000 0.728 148 K HN 0.162 nan 8.250 nan 0.000 0.448 149 F N 1.339 121.226 119.950 -0.106 0.000 2.797 149 F HA 0.086 4.612 4.527 -0.002 0.000 0.302 149 F C 0.099 175.897 175.800 -0.004 0.000 1.130 149 F CA -0.368 57.577 58.000 -0.091 0.000 1.387 149 F CB -0.531 38.234 39.000 -0.392 0.000 1.107 149 F HN 0.118 nan 8.300 nan 0.000 0.577 150 E N -0.244 120.057 120.200 0.168 0.000 2.340 150 E HA -0.155 4.194 4.350 -0.002 0.000 0.240 150 E C -0.817 175.872 176.600 0.148 0.000 1.154 150 E CA -0.098 56.377 56.400 0.125 0.000 0.717 150 E CB -1.686 28.087 29.700 0.122 0.000 1.250 150 E HN -0.015 nan 8.360 nan 0.000 0.386 151 V N 1.218 121.211 119.914 0.132 0.000 2.370 151 V HA 0.288 4.407 4.120 -0.002 0.000 0.279 151 V C -1.687 174.467 176.094 0.100 0.000 1.029 151 V CA -1.588 60.802 62.300 0.150 0.000 0.870 151 V CB 1.258 33.211 31.823 0.217 0.000 0.984 151 V HN 0.072 nan 8.190 nan 0.000 0.451 152 P HA 0.178 nan 4.420 nan 0.000 0.268 152 P C 1.080 178.412 177.300 0.053 0.000 1.205 152 P CA -0.125 63.009 63.100 0.056 0.000 0.771 152 P CB 0.649 32.378 31.700 0.049 0.000 0.858 153 L N 1.505 122.746 121.223 0.030 0.000 2.043 153 L HA -0.266 4.073 4.340 -0.002 0.000 0.212 153 L C 2.293 179.183 176.870 0.034 0.000 1.075 153 L CA 2.309 57.163 54.840 0.022 0.000 0.752 153 L CB -1.173 40.890 42.059 0.008 0.000 0.891 153 L HN 0.455 nan 8.230 nan 0.000 0.432 154 S N -0.935 114.784 115.700 0.033 0.000 2.442 154 S HA -0.130 4.339 4.470 -0.002 0.000 0.236 154 S C 1.530 176.157 174.600 0.045 0.000 1.007 154 S CA 1.000 59.219 58.200 0.033 0.000 0.965 154 S CB -0.209 63.007 63.200 0.026 0.000 0.773 154 S HN 0.431 nan 8.310 nan 0.000 0.504 155 E N 0.709 120.946 120.200 0.061 0.000 2.481 155 E HA 0.369 4.718 4.350 -0.002 0.000 0.198 155 E C 1.611 178.279 176.600 0.112 0.000 1.027 155 E CA -0.147 56.297 56.400 0.074 0.000 0.900 155 E CB -0.393 29.351 29.700 0.074 0.000 0.993 155 E HN 0.552 nan 8.360 nan 0.000 0.482 156 I N 1.467 122.116 120.570 0.133 0.000 2.151 156 I HA -0.287 3.882 4.170 -0.002 0.000 0.243 156 I C 1.438 177.691 176.117 0.227 0.000 1.080 156 I CA 1.430 62.865 61.300 0.225 0.000 1.339 156 I CB -0.096 37.972 38.000 0.114 0.000 1.039 156 I HN -0.036 nan 8.210 nan 0.000 0.409 157 D N 0.505 120.980 120.400 0.126 0.000 2.348 157 D HA -0.088 4.551 4.640 -0.002 0.000 0.216 157 D C 1.980 178.333 176.300 0.089 0.000 0.970 157 D CA 0.681 54.744 54.000 0.105 0.000 0.889 157 D CB -0.000 40.840 40.800 0.066 0.000 0.912 157 D HN 0.293 nan 8.370 nan 0.000 0.524 158 K N 0.185 120.631 120.400 0.076 0.000 2.262 158 K HA 0.065 4.384 4.320 -0.002 0.000 0.200 158 K C 1.994 178.606 176.600 0.020 0.000 1.049 158 K CA 0.203 56.517 56.287 0.044 0.000 0.979 158 K CB 0.281 32.802 32.500 0.035 0.000 0.773 158 K HN 0.085 nan 8.250 nan 0.000 0.474 159 V N 0.052 119.976 119.914 0.016 0.000 2.521 159 V HA 0.069 4.188 4.120 -0.002 0.000 0.239 159 V C 0.593 176.550 176.094 -0.229 0.000 1.053 159 V CA 0.578 62.798 62.300 -0.132 0.000 1.073 159 V CB -0.126 31.541 31.823 -0.260 0.000 0.746 159 V HN -0.025 nan 8.190 nan 0.000 0.476 160 F N 1.915 121.884 119.950 0.032 0.000 2.390 160 F HA 0.486 5.012 4.527 -0.001 0.000 0.361 160 F C -0.061 175.754 175.800 0.024 0.000 1.124 160 F CA -0.256 57.756 58.000 0.019 0.000 1.149 160 F CB 0.619 39.603 39.000 -0.026 0.000 1.160 160 F HN -0.063 nan 8.300 nan 0.000 0.501 161 I N 6.319 126.994 120.570 0.174 0.000 2.390 161 I HA 0.253 4.422 4.170 -0.002 0.000 0.283 161 I C -2.427 173.765 176.117 0.125 0.000 1.016 161 I CA -2.748 58.627 61.300 0.125 0.000 1.151 161 I CB 1.193 39.243 38.000 0.083 0.000 1.293 161 I HN 0.242 nan 8.210 nan 0.000 0.458 162 P HA 0.445 nan 4.420 nan 0.000 0.276 162 P C -0.612 176.740 177.300 0.086 0.000 1.230 162 P CA -0.013 63.144 63.100 0.095 0.000 0.776 162 P CB 1.441 33.183 31.700 0.069 0.000 0.888 163 I N -1.736 118.888 120.570 0.090 0.000 3.191 163 I HA 0.634 4.803 4.170 -0.002 0.000 0.313 163 I C -0.891 175.286 176.117 0.100 0.000 1.193 163 I CA -1.197 60.157 61.300 0.091 0.000 0.968 163 I CB 2.336 40.392 38.000 0.094 0.000 1.262 163 I HN 0.177 nan 8.210 nan 0.000 0.456 164 S N 1.492 117.261 115.700 0.115 0.000 2.718 164 S HA 0.675 5.144 4.470 -0.002 0.000 0.294 164 S C 0.606 175.280 174.600 0.124 0.000 1.157 164 S CA 0.027 58.318 58.200 0.151 0.000 1.121 164 S CB 1.290 64.639 63.200 0.248 0.000 1.015 164 S HN 0.914 nan 8.310 nan 0.000 0.479 165 A N 4.956 127.826 122.820 0.082 0.000 2.015 165 A HA -0.025 4.294 4.320 -0.002 0.000 0.219 165 A C 2.000 179.587 177.584 0.005 0.000 1.163 165 A CA 1.588 53.651 52.037 0.044 0.000 0.646 165 A CB -0.383 18.636 19.000 0.032 0.000 0.806 165 A HN 0.817 nan 8.150 nan 0.000 0.448 166 K N -1.235 119.148 120.400 -0.028 0.000 2.001 166 K HA -0.078 4.241 4.320 -0.002 0.000 0.208 166 K C 1.196 177.578 176.600 -0.364 0.000 1.048 166 K CA 1.797 57.940 56.287 -0.240 0.000 0.932 166 K CB -0.269 31.994 32.500 -0.394 0.000 0.715 166 K HN 0.404 nan 8.250 nan 0.000 0.437 167 F N -0.933 119.036 119.950 0.032 0.000 2.746 167 F HA 0.284 4.809 4.527 -0.002 0.000 0.297 167 F C 1.450 177.266 175.800 0.027 0.000 1.113 167 F CA 0.473 58.490 58.000 0.028 0.000 1.367 167 F CB 1.228 40.243 39.000 0.024 0.000 1.111 167 F HN 0.409 nan 8.300 nan 0.000 0.590 168 G N -0.108 108.792 108.800 0.167 0.000 2.195 168 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.224 168 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.224 168 G C -0.319 174.646 174.900 0.108 0.000 0.990 168 G CA -0.263 44.902 45.100 0.109 0.000 0.639 168 G HN 0.260 nan 8.290 nan 0.000 0.514 169 D N 1.596 122.075 120.400 0.131 0.000 2.520 169 D HA 0.350 4.989 4.640 -0.002 0.000 0.243 169 D C 1.267 177.617 176.300 0.083 0.000 1.160 169 D CA 0.938 54.996 54.000 0.096 0.000 0.877 169 D CB 0.191 41.044 40.800 0.088 0.000 1.150 169 D HN 0.315 nan 8.370 nan 0.000 0.494 170 N N 1.743 120.486 118.700 0.071 0.000 2.778 170 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 170 N C 0.846 176.405 175.510 0.081 0.000 1.069 170 N CA 0.343 53.436 53.050 0.072 0.000 0.831 170 N CB -0.670 37.858 38.487 0.070 0.000 1.142 170 N HN 0.433 nan 8.380 nan 0.000 0.573 171 I N 1.203 121.823 120.570 0.082 0.000 2.208 171 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 171 I C 2.420 178.602 176.117 0.108 0.000 1.097 171 I CA 1.380 62.733 61.300 0.088 0.000 1.363 171 I CB -0.659 37.382 38.000 0.068 0.000 1.051 171 I HN 0.347 nan 8.210 nan 0.000 0.413 172 E N 1.142 121.401 120.200 0.098 0.000 2.106 172 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 172 E C 2.324 178.992 176.600 0.113 0.000 0.984 172 E CA 0.862 57.329 56.400 0.112 0.000 0.806 172 E CB 0.120 29.873 29.700 0.088 0.000 0.750 172 E HN 0.436 nan 8.360 nan 0.000 0.458 173 R N 0.105 120.661 120.500 0.093 0.000 2.092 173 R HA -0.134 4.205 4.340 -0.002 0.000 0.231 173 R C 2.528 178.883 176.300 0.093 0.000 1.119 173 R CA 0.948 57.099 56.100 0.085 0.000 0.970 173 R CB -0.398 29.944 30.300 0.070 0.000 0.864 173 R HN 0.206 nan 8.270 nan 0.000 0.440 174 L N 1.700 122.983 121.223 0.101 0.000 2.056 174 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 174 L C 2.217 179.161 176.870 0.123 0.000 1.078 174 L CA 1.817 56.716 54.840 0.099 0.000 0.749 174 L CB -0.417 41.706 42.059 0.105 0.000 0.901 174 L HN -0.035 nan 8.230 nan 0.000 0.433 175 K N -0.604 119.909 120.400 0.189 0.000 2.026 175 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 175 K C 1.919 178.665 176.600 0.244 0.000 1.048 175 K CA 1.602 58.063 56.287 0.291 0.000 0.929 175 K CB -0.086 32.645 32.500 0.386 0.000 0.713 175 K HN 0.418 nan 8.250 nan 0.000 0.439 176 N N 0.887 119.704 118.700 0.195 0.000 2.120 176 N HA -0.189 4.550 4.740 -0.002 0.000 0.188 176 N C 1.826 177.403 175.510 0.112 0.000 1.024 176 N CA 1.119 54.271 53.050 0.170 0.000 0.852 176 N CB -0.332 38.223 38.487 0.114 0.000 1.003 176 N HN 0.159 nan 8.380 nan 0.000 0.424 177 R N 1.229 121.769 120.500 0.067 0.000 2.083 177 R HA 0.057 4.396 4.340 -0.002 0.000 0.237 177 R C 2.214 178.492 176.300 -0.037 0.000 1.137 177 R CA 0.990 57.103 56.100 0.022 0.000 0.951 177 R CB -0.647 29.664 30.300 0.018 0.000 0.851 177 R HN 0.212 nan 8.270 nan 0.000 0.434 178 I N -0.350 120.160 120.570 -0.100 0.000 2.151 178 I HA -0.315 3.854 4.170 -0.002 0.000 0.243 178 I C 1.827 177.710 176.117 -0.391 0.000 1.080 178 I CA 1.663 62.801 61.300 -0.269 0.000 1.339 178 I CB -0.300 37.486 38.000 -0.356 0.000 1.039 178 I HN 0.165 nan 8.210 nan 0.000 0.409 179 F N 0.463 120.391 119.950 -0.036 0.000 2.325 179 F HA -0.146 4.380 4.527 -0.002 0.000 0.299 179 F C 2.573 178.340 175.800 -0.055 0.000 1.090 179 F CA 1.038 58.983 58.000 -0.091 0.000 1.392 179 F CB -0.204 38.725 39.000 -0.118 0.000 1.053 179 F HN 0.089 nan 8.300 nan 0.000 0.521 180 E N 0.486 120.741 120.200 0.091 0.000 2.047 180 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 180 E C 2.282 178.893 176.600 0.017 0.000 0.987 180 E CA 1.258 57.692 56.400 0.056 0.000 0.799 180 E CB -0.057 29.670 29.700 0.046 0.000 0.752 180 E HN 0.152 nan 8.360 nan 0.000 0.449 181 V N 1.526 121.430 119.914 -0.018 0.000 2.332 181 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 181 V C 2.382 178.456 176.094 -0.032 0.000 1.055 181 V CA 1.728 64.007 62.300 -0.035 0.000 1.038 181 V CB -0.440 31.344 31.823 -0.065 0.000 0.651 181 V HN 0.355 nan 8.190 nan 0.000 0.450 182 I N -0.668 119.878 120.570 -0.041 0.000 2.179 182 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 182 I C 2.799 178.928 176.117 0.020 0.000 1.088 182 I CA 1.690 62.979 61.300 -0.018 0.000 1.357 182 I CB -0.413 37.576 38.000 -0.019 0.000 1.051 182 I HN 0.233 nan 8.210 nan 0.000 0.409 183 R N 0.881 121.406 120.500 0.041 0.000 2.062 183 R HA -0.193 4.146 4.340 -0.002 0.000 0.231 183 R C 2.248 178.560 176.300 0.019 0.000 1.136 183 R CA 1.852 57.976 56.100 0.039 0.000 0.948 183 R CB -0.449 29.878 30.300 0.045 0.000 0.845 183 R HN 0.530 nan 8.270 nan 0.000 0.430 184 E N 0.661 120.868 120.200 0.013 0.000 2.130 184 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 184 E C 0.948 177.547 176.600 -0.002 0.000 0.998 184 E CA 0.803 57.206 56.400 0.005 0.000 0.806 184 E CB -0.144 29.557 29.700 0.001 0.000 0.738 184 E HN 0.032 nan 8.360 nan 0.000 0.459 185 R N 0.000 120.496 120.500 -0.006 0.000 2.786 185 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 185 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 185 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535