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 2r17_1_A DATA FIRST_RESID 2 DATA SEQUENCE LVLVLGDLHI PHRCNSLPAK FKKLLVPGKI QHILCTGNLC TKESYDYLKT DATA SEQUENCE LAGDVHIVRG DFDENLNYPE QKVVTVGQFK IGLIHGHQVI PWGDXASLAL DATA SEQUENCE LQRQFDVDIL ISGHTHKFEA FEHENKFYIN PGSATGAYNA LETNIIPSFV DATA SEQUENCE LXDIQASTVV TYVYQLIGDD VKVERIEYKK P 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.978 176.870 0.179 0.000 1.165 2 L CA 0.000 54.939 54.840 0.165 0.000 0.813 2 L CB 0.000 42.153 42.059 0.157 0.000 0.961 3 V N 3.224 123.250 119.914 0.188 0.000 2.815 3 V HA 0.612 4.733 4.120 0.000 0.000 0.314 3 V C -0.490 175.712 176.094 0.179 0.000 1.064 3 V CA -0.638 61.779 62.300 0.195 0.000 0.952 3 V CB 1.915 33.844 31.823 0.177 0.000 1.020 3 V HN 0.700 nan 8.190 nan 0.000 0.439 4 L N 4.157 125.475 121.223 0.158 0.000 2.295 4 L HA 0.747 5.087 4.340 0.000 0.000 0.285 4 L C -0.662 176.307 176.870 0.166 0.000 1.035 4 L CA 0.092 55.030 54.840 0.164 0.000 0.806 4 L CB 1.673 43.778 42.059 0.076 0.000 1.214 4 L HN 0.443 nan 8.230 nan 0.000 0.426 5 V N 6.893 126.939 119.914 0.220 0.000 2.409 5 V HA 0.574 4.694 4.120 0.000 0.000 0.290 5 V C -0.209 176.032 176.094 0.245 0.000 1.017 5 V CA -0.421 61.996 62.300 0.195 0.000 0.841 5 V CB 1.273 33.198 31.823 0.169 0.000 1.003 5 V HN 0.862 nan 8.190 nan 0.000 0.426 6 L N 3.370 124.711 121.223 0.198 0.000 2.510 6 L HA 1.168 5.508 4.340 0.000 0.000 0.252 6 L C -0.160 176.809 176.870 0.165 0.000 1.091 6 L CA -0.410 54.561 54.840 0.218 0.000 0.888 6 L CB 2.125 44.314 42.059 0.217 0.000 1.507 6 L HN 0.742 nan 8.230 nan 0.000 0.407 7 G N -1.318 107.576 108.800 0.157 0.000 2.335 7 G HA2 0.267 4.227 3.960 0.000 0.000 0.291 7 G HA3 0.267 4.227 3.960 0.000 0.000 0.291 7 G C -1.508 173.448 174.900 0.094 0.000 1.261 7 G CA -0.047 45.134 45.100 0.134 0.000 0.871 7 G HN 0.822 nan 8.290 nan 0.000 0.491 8 D N 0.034 120.487 120.400 0.087 0.000 2.706 8 D HA -0.145 4.495 4.640 0.000 0.000 0.230 8 D C 1.841 178.099 176.300 -0.070 0.000 1.184 8 D CA 1.012 55.004 54.000 -0.014 0.000 0.628 8 D CB -0.582 40.262 40.800 0.072 0.000 1.019 8 D HN 0.398 nan 8.370 nan 0.000 0.415 9 L N -1.150 120.028 121.223 -0.075 0.000 2.179 9 L HA -0.082 4.258 4.340 0.000 0.000 0.208 9 L C 0.878 177.776 176.870 0.047 0.000 1.096 9 L CA 0.577 55.414 54.840 -0.006 0.000 0.779 9 L CB -0.364 41.706 42.059 0.018 0.000 0.922 9 L HN 0.308 nan 8.230 nan 0.000 0.443 10 H N -0.429 118.656 119.070 0.025 0.000 2.713 10 H HA -0.124 4.432 4.556 0.000 0.000 0.311 10 H C -0.296 175.079 175.328 0.078 0.000 1.175 10 H CA 0.115 56.180 56.048 0.029 0.000 1.143 10 H CB -1.736 28.028 29.762 0.002 0.000 1.434 10 H HN 0.266 nan 8.280 nan 0.000 0.418 11 I N 1.673 122.326 120.570 0.139 0.000 2.353 11 I HA 0.190 4.360 4.170 0.000 0.000 0.293 11 I C -1.479 174.731 176.117 0.154 0.000 0.992 11 I CA -1.866 59.502 61.300 0.113 0.000 1.268 11 I CB 1.617 39.648 38.000 0.051 0.000 1.387 11 I HN -0.011 nan 8.210 nan 0.000 0.478 12 P HA 0.174 nan 4.420 nan 0.000 0.266 12 P C 0.565 177.872 177.300 0.012 0.000 1.561 12 P CA 0.094 63.212 63.100 0.029 0.000 1.089 12 P CB 0.099 31.782 31.700 -0.029 0.000 1.534 13 H N 1.456 120.532 119.070 0.011 0.000 2.352 13 H HA -0.023 4.533 4.556 0.000 0.000 0.299 13 H C 1.724 177.022 175.328 -0.050 0.000 1.097 13 H CA 2.001 58.032 56.048 -0.029 0.000 1.311 13 H CB 0.086 29.813 29.762 -0.059 0.000 1.377 13 H HN 0.200 nan 8.280 nan 0.000 0.504 14 R N -2.030 118.541 120.500 0.119 0.000 2.568 14 R HA 0.339 4.679 4.340 0.000 0.000 0.254 14 R C -0.359 175.964 176.300 0.037 0.000 0.925 14 R CA 0.231 56.357 56.100 0.043 0.000 1.025 14 R CB 0.976 31.307 30.300 0.051 0.000 1.428 14 R HN 0.050 nan 8.270 nan 0.000 0.573 15 C N 1.265 120.598 119.300 0.054 0.000 2.994 15 C HA 0.289 4.750 4.460 0.000 0.000 0.304 15 C C 0.559 175.555 174.990 0.010 0.000 1.273 15 C CA -1.002 58.030 59.018 0.022 0.000 1.537 15 C CB 2.064 29.817 27.740 0.022 0.000 2.001 15 C HN 0.510 nan 8.230 nan 0.000 0.471 16 N N 0.327 119.018 118.700 -0.015 0.000 2.322 16 N HA 0.076 4.816 4.740 0.000 0.000 0.181 16 N C 0.090 175.573 175.510 -0.046 0.000 1.088 16 N CA 0.630 53.665 53.050 -0.026 0.000 0.885 16 N CB 0.315 38.784 38.487 -0.031 0.000 1.013 16 N HN 0.892 nan 8.380 nan 0.000 0.472 17 S N -1.016 114.649 115.700 -0.058 0.000 2.663 17 S HA 0.491 4.961 4.470 0.000 0.000 0.264 17 S C -1.300 173.239 174.600 -0.103 0.000 1.112 17 S CA -1.086 57.054 58.200 -0.100 0.000 0.823 17 S CB 0.517 63.647 63.200 -0.117 0.000 1.111 17 S HN -0.044 nan 8.310 nan 0.000 0.476 18 L N 2.369 123.508 121.223 -0.139 0.000 2.436 18 L HA 0.521 4.862 4.340 0.000 0.000 0.265 18 L C -1.955 174.852 176.870 -0.105 0.000 1.168 18 L CA -1.421 53.352 54.840 -0.112 0.000 0.815 18 L CB -0.527 41.484 42.059 -0.079 0.000 1.109 18 L HN 0.547 nan 8.230 nan 0.000 0.462 19 P HA -0.090 nan 4.420 nan 0.000 0.266 19 P C 0.188 177.484 177.300 -0.006 0.000 1.186 19 P CA 0.114 63.136 63.100 -0.131 0.000 0.767 19 P CB 0.585 32.094 31.700 -0.319 0.000 0.820 20 A N 4.313 127.138 122.820 0.008 0.000 1.873 20 A HA -0.255 4.065 4.320 0.000 0.000 0.218 20 A C 2.112 179.753 177.584 0.095 0.000 1.193 20 A CA 2.069 54.128 52.037 0.037 0.000 0.629 20 A CB -1.115 17.900 19.000 0.025 0.000 0.826 20 A HN 0.600 nan 8.150 nan 0.000 0.447 21 K N -1.617 118.876 120.400 0.154 0.000 2.057 21 K HA -0.114 4.206 4.320 0.000 0.000 0.207 21 K C 1.724 178.488 176.600 0.273 0.000 1.049 21 K CA 1.501 57.911 56.287 0.204 0.000 0.931 21 K CB -0.387 32.258 32.500 0.241 0.000 0.714 21 K HN 0.437 nan 8.250 nan 0.000 0.440 22 F N 2.088 122.069 119.950 0.052 0.000 2.161 22 F HA -0.163 4.364 4.527 0.000 0.000 0.300 22 F C 2.064 177.841 175.800 -0.039 0.000 1.089 22 F CA 1.289 59.320 58.000 0.052 0.000 1.282 22 F CB -0.363 38.691 39.000 0.089 0.000 1.010 22 F HN -0.044 nan 8.300 nan 0.000 0.485 23 K N -0.021 120.475 120.400 0.161 0.000 2.147 23 K HA -0.213 4.107 4.320 0.000 0.000 0.205 23 K C 2.038 178.662 176.600 0.041 0.000 1.049 23 K CA 1.312 57.641 56.287 0.070 0.000 0.936 23 K CB -0.231 32.283 32.500 0.022 0.000 0.722 23 K HN 0.171 nan 8.250 nan 0.000 0.446 24 K N 1.025 121.449 120.400 0.041 0.000 2.365 24 K HA -0.024 4.296 4.320 0.000 0.000 0.199 24 K C 1.587 178.173 176.600 -0.024 0.000 1.045 24 K CA 0.536 56.831 56.287 0.014 0.000 0.962 24 K CB 0.235 32.751 32.500 0.027 0.000 0.759 24 K HN 0.098 nan 8.250 nan 0.000 0.469 25 L N 0.405 121.590 121.223 -0.062 0.000 2.463 25 L HA 0.147 4.487 4.340 0.000 0.000 0.219 25 L C 0.434 177.198 176.870 -0.177 0.000 1.088 25 L CA -0.014 54.745 54.840 -0.136 0.000 0.849 25 L CB 0.281 42.203 42.059 -0.227 0.000 1.012 25 L HN 0.033 nan 8.230 nan 0.000 0.468 26 L N 2.747 123.861 121.223 -0.182 0.000 2.288 26 L HA 0.303 4.643 4.340 0.000 0.000 0.283 26 L C -0.500 176.302 176.870 -0.114 0.000 1.072 26 L CA -0.481 54.238 54.840 -0.202 0.000 0.862 26 L CB 0.826 42.731 42.059 -0.258 0.000 1.245 26 L HN -0.080 nan 8.230 nan 0.000 0.432 27 V N 1.362 121.211 119.914 -0.108 0.000 2.769 27 V HA 0.692 4.812 4.120 0.000 0.000 0.312 27 V C -2.438 173.598 176.094 -0.097 0.000 1.061 27 V CA -2.537 59.713 62.300 -0.082 0.000 0.931 27 V CB 1.504 33.294 31.823 -0.055 0.000 1.010 27 V HN 0.341 nan 8.190 nan 0.000 0.433 28 P HA 0.330 nan 4.420 nan 0.000 0.271 28 P C 1.171 178.425 177.300 -0.076 0.000 1.233 28 P CA 1.738 64.778 63.100 -0.099 0.000 0.795 28 P CB 0.393 32.039 31.700 -0.090 0.000 0.936 29 G N -0.194 108.561 108.800 -0.074 0.000 2.640 29 G HA2 -0.355 3.605 3.960 0.000 0.000 0.226 29 G HA3 -0.355 3.605 3.960 0.000 0.000 0.226 29 G C 1.276 176.146 174.900 -0.050 0.000 1.222 29 G CA 0.674 45.739 45.100 -0.057 0.000 0.729 29 G HN 0.529 nan 8.290 nan 0.000 0.516 30 K N 0.259 120.629 120.400 -0.050 0.000 2.062 30 K HA 0.220 4.540 4.320 0.000 0.000 0.205 30 K C 1.188 177.772 176.600 -0.027 0.000 1.051 30 K CA 0.909 57.176 56.287 -0.033 0.000 0.941 30 K CB 0.054 32.534 32.500 -0.033 0.000 0.719 30 K HN 0.498 nan 8.250 nan 0.000 0.440 31 I N 1.883 122.425 120.570 -0.046 0.000 2.371 31 I HA -0.007 4.163 4.170 0.000 0.000 0.290 31 I C 0.511 176.585 176.117 -0.072 0.000 1.028 31 I CA -0.066 61.212 61.300 -0.038 0.000 1.345 31 I CB 1.489 39.458 38.000 -0.052 0.000 1.407 31 I HN 0.059 nan 8.210 nan 0.000 0.501 32 Q N 3.644 123.400 119.800 -0.073 0.000 2.352 32 Q HA 0.243 4.583 4.340 0.000 0.000 0.212 32 Q C -0.455 175.301 176.000 -0.406 0.000 0.888 32 Q CA 0.653 56.329 55.803 -0.211 0.000 0.934 32 Q CB 0.462 29.083 28.738 -0.195 0.000 1.093 32 Q HN 0.484 nan 8.270 nan 0.000 0.523 33 H N -1.026 118.052 119.070 0.012 0.000 2.996 33 H HA 0.500 5.056 4.556 0.000 0.000 0.368 33 H C -1.115 174.226 175.328 0.021 0.000 1.185 33 H CA -0.723 55.341 56.048 0.026 0.000 1.160 33 H CB 1.546 31.357 29.762 0.082 0.000 1.820 33 H HN -0.064 nan 8.280 nan 0.000 0.547 34 I N 3.567 124.239 120.570 0.170 0.000 2.534 34 I HA 0.181 4.351 4.170 0.000 0.000 0.286 34 I C -0.804 175.389 176.117 0.127 0.000 1.094 34 I CA -0.380 60.976 61.300 0.094 0.000 1.055 34 I CB 2.083 40.079 38.000 -0.007 0.000 1.225 34 I HN 0.161 nan 8.210 nan 0.000 0.435 35 L N 6.056 127.359 121.223 0.134 0.000 2.294 35 L HA 0.446 4.786 4.340 0.000 0.000 0.283 35 L C -0.572 176.361 176.870 0.104 0.000 1.015 35 L CA -0.483 54.437 54.840 0.133 0.000 0.831 35 L CB 1.770 43.891 42.059 0.102 0.000 1.217 35 L HN 0.586 nan 8.230 nan 0.000 0.420 36 C N 2.955 122.307 119.300 0.087 0.000 2.264 36 C HA 0.403 4.863 4.460 0.000 0.000 0.324 36 C C 1.650 176.691 174.990 0.085 0.000 1.267 36 C CA -0.151 58.915 59.018 0.080 0.000 1.618 36 C CB 0.607 28.380 27.740 0.056 0.000 2.278 36 C HN 1.013 nan 8.230 nan 0.000 0.499 37 T N 3.632 118.261 114.554 0.126 0.000 2.671 37 T HA 0.163 4.513 4.350 0.000 0.000 0.250 37 T C 1.285 176.163 174.700 0.297 0.000 1.068 37 T CA 0.902 63.109 62.100 0.177 0.000 1.177 37 T CB -1.081 67.881 68.868 0.157 0.000 0.876 37 T HN 0.939 nan 8.240 nan 0.000 0.405 38 G N 2.869 111.869 108.800 0.333 0.000 2.846 38 G HA2 0.245 4.205 3.960 0.000 0.000 0.257 38 G HA3 0.245 4.205 3.960 0.000 0.000 0.257 38 G C -0.430 174.492 174.900 0.036 0.000 1.253 38 G CA -0.494 44.816 45.100 0.349 0.000 0.918 38 G HN 0.794 nan 8.290 nan 0.000 0.597 39 N N 0.535 119.126 118.700 -0.182 0.000 2.437 39 N HA 0.219 4.959 4.740 0.000 0.000 0.243 39 N C 1.126 176.519 175.510 -0.196 0.000 1.041 39 N CA -0.679 52.247 53.050 -0.207 0.000 0.940 39 N CB 1.312 39.630 38.487 -0.282 0.000 1.133 39 N HN 0.471 nan 8.380 nan 0.000 0.506 40 L N -1.730 119.480 121.223 -0.021 0.000 2.418 40 L HA 0.156 4.496 4.340 0.000 0.000 0.218 40 L C 0.343 177.244 176.870 0.051 0.000 1.125 40 L CA -0.146 54.708 54.840 0.024 0.000 0.835 40 L CB -0.826 41.300 42.059 0.113 0.000 0.953 40 L HN 0.521 nan 8.230 nan 0.000 0.454 41 C N -0.913 118.424 119.300 0.060 0.000 5.885 41 C HA -0.285 4.175 4.460 0.000 0.000 0.328 41 C C 1.417 176.489 174.990 0.137 0.000 2.433 41 C CA 1.454 60.537 59.018 0.109 0.000 2.197 41 C CB -1.735 26.113 27.740 0.180 0.000 3.236 41 C HN 0.753 nan 8.230 nan 0.000 0.260 42 T N 0.801 115.438 114.554 0.138 0.000 2.882 42 T HA 0.361 4.711 4.350 0.000 0.000 0.287 42 T C 0.618 175.400 174.700 0.137 0.000 0.992 42 T CA 0.313 62.482 62.100 0.115 0.000 1.076 42 T CB 1.212 70.135 68.868 0.092 0.000 0.961 42 T HN 0.537 nan 8.240 nan 0.000 0.490 43 K N 2.637 123.108 120.400 0.118 0.000 2.281 43 K HA -0.123 4.197 4.320 0.000 0.000 0.203 43 K C 1.900 178.619 176.600 0.198 0.000 1.046 43 K CA 1.506 57.894 56.287 0.168 0.000 0.938 43 K CB 0.035 32.596 32.500 0.103 0.000 0.737 43 K HN 0.800 nan 8.250 nan 0.000 0.458 44 E N -0.129 120.151 120.200 0.134 0.000 2.110 44 E HA -0.158 4.192 4.350 0.000 0.000 0.193 44 E C 1.274 177.957 176.600 0.138 0.000 0.988 44 E CA 1.355 57.822 56.400 0.111 0.000 0.804 44 E CB 0.066 29.807 29.700 0.069 0.000 0.745 44 E HN 0.217 nan 8.360 nan 0.000 0.458 45 S N -0.503 115.292 115.700 0.159 0.000 2.470 45 S HA -0.071 4.399 4.470 0.000 0.000 0.225 45 S C 1.308 176.048 174.600 0.234 0.000 1.006 45 S CA 0.374 58.684 58.200 0.183 0.000 0.934 45 S CB -0.230 63.060 63.200 0.149 0.000 0.778 45 S HN 0.440 nan 8.310 nan 0.000 0.517 46 Y N 2.748 123.124 120.300 0.126 0.000 2.263 46 Y HA -0.090 4.461 4.550 0.000 0.000 0.292 46 Y C 1.648 177.593 175.900 0.075 0.000 1.130 46 Y CA 1.221 59.386 58.100 0.108 0.000 1.179 46 Y CB -0.322 38.226 38.460 0.146 0.000 0.998 46 Y HN 0.134 nan 8.280 nan 0.000 0.532 47 D N -0.641 119.765 120.400 0.009 0.000 2.097 47 D HA -0.251 4.389 4.640 0.000 0.000 0.197 47 D C 1.998 178.245 176.300 -0.088 0.000 0.984 47 D CA 1.802 55.749 54.000 -0.088 0.000 0.826 47 D CB -0.968 39.858 40.800 0.043 0.000 0.973 47 D HN 0.547 nan 8.370 nan 0.000 0.460 48 Y N 1.676 121.922 120.300 -0.089 0.000 2.151 48 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 48 Y C 2.264 178.088 175.900 -0.127 0.000 1.166 48 Y CA 1.381 59.430 58.100 -0.085 0.000 1.163 48 Y CB -0.382 38.048 38.460 -0.050 0.000 0.974 48 Y HN -0.097 nan 8.280 nan 0.000 0.511 49 L N 0.290 121.331 121.223 -0.303 0.000 2.012 49 L HA -0.247 4.093 4.340 0.000 0.000 0.210 49 L C 2.422 179.032 176.870 -0.432 0.000 1.073 49 L CA 1.795 56.387 54.840 -0.414 0.000 0.748 49 L CB -0.565 41.362 42.059 -0.220 0.000 0.891 49 L HN 0.118 nan 8.230 nan 0.000 0.431 50 K N -0.383 119.739 120.400 -0.463 0.000 2.442 50 K HA -0.124 4.197 4.320 0.000 0.000 0.199 50 K C 1.773 178.201 176.600 -0.287 0.000 1.044 50 K CA 1.113 57.156 56.287 -0.408 0.000 0.941 50 K CB -0.301 31.916 32.500 -0.472 0.000 0.759 50 K HN 0.240 nan 8.250 nan 0.000 0.472 51 T N 0.343 114.710 114.554 -0.311 0.000 2.735 51 T HA 0.018 4.368 4.350 0.000 0.000 0.256 51 T C 1.559 176.104 174.700 -0.258 0.000 1.042 51 T CA 1.055 63.003 62.100 -0.252 0.000 1.147 51 T CB -0.148 68.570 68.868 -0.251 0.000 0.865 51 T HN 0.109 nan 8.240 nan 0.000 0.421 52 L N 0.659 121.668 121.223 -0.356 0.000 2.197 52 L HA -0.001 4.340 4.340 0.000 0.000 0.215 52 L C 1.135 177.883 176.870 -0.203 0.000 1.095 52 L CA 0.738 55.406 54.840 -0.287 0.000 0.764 52 L CB -0.641 41.207 42.059 -0.351 0.000 0.897 52 L HN 0.270 nan 8.230 nan 0.000 0.436 53 A N -1.872 120.825 122.820 -0.205 0.000 2.581 53 A HA 0.610 4.930 4.320 0.000 0.000 0.290 53 A C 0.414 177.896 177.584 -0.169 0.000 1.119 53 A CA 0.028 51.966 52.037 -0.166 0.000 0.670 53 A CB 0.491 19.403 19.000 -0.147 0.000 1.280 53 A HN -0.021 nan 8.150 nan 0.000 0.425 54 G N -1.080 107.630 108.800 -0.149 0.000 2.673 54 G HA2 0.299 4.259 3.960 0.000 0.000 0.208 54 G HA3 0.299 4.259 3.960 0.000 0.000 0.208 54 G C -0.109 174.712 174.900 -0.131 0.000 1.128 54 G CA 0.949 45.970 45.100 -0.132 0.000 0.805 54 G HN 0.667 nan 8.290 nan 0.000 0.526 55 D N 1.226 121.538 120.400 -0.147 0.000 2.479 55 D HA 0.413 5.053 4.640 0.000 0.000 0.218 55 D C -0.407 175.749 176.300 -0.241 0.000 1.131 55 D CA -0.192 53.711 54.000 -0.161 0.000 0.916 55 D CB 0.897 41.650 40.800 -0.078 0.000 1.022 55 D HN -0.087 nan 8.370 nan 0.000 0.515 56 V N 4.631 124.378 119.914 -0.278 0.000 2.483 56 V HA 0.363 4.483 4.120 0.000 0.000 0.295 56 V C -0.133 175.768 176.094 -0.322 0.000 1.035 56 V CA -0.783 61.375 62.300 -0.236 0.000 0.896 56 V CB 1.719 33.467 31.823 -0.124 0.000 0.986 56 V HN 0.509 nan 8.190 nan 0.000 0.447 57 H N 4.956 124.052 119.070 0.043 0.000 2.547 57 H HA 0.649 5.205 4.556 0.000 0.000 0.342 57 H C -0.776 174.523 175.328 -0.049 0.000 1.048 57 H CA -0.417 55.633 56.048 0.003 0.000 1.204 57 H CB 2.072 31.834 29.762 0.001 0.000 1.493 57 H HN 0.471 nan 8.280 nan 0.000 0.511 58 I N 2.872 123.421 120.570 -0.036 0.000 2.647 58 I HA 0.295 4.465 4.170 0.000 0.000 0.295 58 I C 0.008 175.978 176.117 -0.245 0.000 1.078 58 I CA -1.288 59.876 61.300 -0.226 0.000 1.048 58 I CB 2.581 40.234 38.000 -0.578 0.000 1.239 58 I HN 0.239 nan 8.210 nan 0.000 0.421 59 V N 2.146 121.986 119.914 -0.124 0.000 2.769 59 V HA 0.588 4.708 4.120 0.000 0.000 0.312 59 V C -0.050 176.082 176.094 0.064 0.000 1.058 59 V CA -0.996 61.303 62.300 -0.002 0.000 0.952 59 V CB 1.719 33.583 31.823 0.069 0.000 1.019 59 V HN 0.826 nan 8.190 nan 0.000 0.445 60 R N 1.729 122.333 120.500 0.173 0.000 2.347 60 R HA 0.505 4.845 4.340 0.000 0.000 0.304 60 R C 0.379 176.748 176.300 0.115 0.000 1.072 60 R CA 0.412 56.642 56.100 0.216 0.000 0.980 60 R CB 0.560 30.972 30.300 0.186 0.000 0.986 60 R HN 1.172 nan 8.270 nan 0.000 0.448 61 G N 1.608 110.371 108.800 -0.063 0.000 2.502 61 G HA2 -0.006 3.954 3.960 0.000 0.000 0.305 61 G HA3 -0.006 3.954 3.960 0.000 0.000 0.305 61 G C 0.373 175.001 174.900 -0.454 0.000 1.190 61 G CA -0.510 44.296 45.100 -0.490 0.000 0.933 61 G HN 0.855 nan 8.290 nan 0.000 0.503 62 D N -1.111 118.844 120.400 -0.742 0.000 2.392 62 D HA -0.063 4.577 4.640 0.000 0.000 0.228 62 D C 0.410 176.390 176.300 -0.534 0.000 1.003 62 D CA 0.570 54.114 54.000 -0.761 0.000 0.917 62 D CB 0.008 40.277 40.800 -0.885 0.000 0.890 62 D HN 0.208 nan 8.370 nan 0.000 0.532 63 F N 0.246 120.030 119.950 -0.277 0.000 2.899 63 F HA 0.180 4.708 4.527 0.000 0.000 0.337 63 F C 0.244 175.934 175.800 -0.184 0.000 1.129 63 F CA -0.821 57.054 58.000 -0.209 0.000 1.128 63 F CB 0.606 39.472 39.000 -0.223 0.000 1.154 63 F HN -0.295 nan 8.300 nan 0.000 0.531 64 D N 1.396 121.778 120.400 -0.031 0.000 2.382 64 D HA 0.040 4.680 4.640 0.000 0.000 0.245 64 D C 1.126 177.411 176.300 -0.025 0.000 1.120 64 D CA 0.381 54.379 54.000 -0.004 0.000 0.890 64 D CB 1.160 41.977 40.800 0.027 0.000 1.201 64 D HN 0.378 nan 8.370 nan 0.000 0.433 65 E N 1.071 121.268 120.200 -0.005 0.000 2.028 65 E HA -0.158 4.192 4.350 0.000 0.000 0.191 65 E C 0.610 177.140 176.600 -0.116 0.000 0.988 65 E CA 0.463 56.850 56.400 -0.022 0.000 0.799 65 E CB 0.026 29.734 29.700 0.013 0.000 0.755 65 E HN 0.310 nan 8.360 nan 0.000 0.447 66 N N 1.359 119.920 118.700 -0.232 0.000 2.431 66 N HA -0.059 4.681 4.740 0.000 0.000 0.265 66 N C 0.229 175.521 175.510 -0.363 0.000 1.184 66 N CA 0.122 52.957 53.050 -0.359 0.000 0.943 66 N CB 0.787 38.899 38.487 -0.625 0.000 1.080 66 N HN 0.077 nan 8.380 nan 0.000 0.477 67 L N 3.449 124.540 121.223 -0.219 0.000 2.554 67 L HA 0.182 4.522 4.340 0.000 0.000 0.226 67 L C 0.776 177.570 176.870 -0.126 0.000 1.137 67 L CA 0.372 55.127 54.840 -0.142 0.000 0.863 67 L CB -0.186 41.822 42.059 -0.085 0.000 0.985 67 L HN 0.550 nan 8.230 nan 0.000 0.451 68 N N -0.615 117.967 118.700 -0.197 0.000 2.571 68 N HA -0.084 4.656 4.740 0.000 0.000 0.189 68 N C -0.345 175.177 175.510 0.020 0.000 1.154 68 N CA 0.458 53.444 53.050 -0.107 0.000 0.907 68 N CB -0.041 38.373 38.487 -0.122 0.000 0.977 68 N HN 0.262 nan 8.380 nan 0.000 0.449 69 Y N 0.979 121.253 120.300 -0.043 0.000 2.301 69 Y HA 0.319 4.869 4.550 0.000 0.000 0.328 69 Y C -1.695 174.201 175.900 -0.008 0.000 1.242 69 Y CA -3.188 54.893 58.100 -0.030 0.000 1.323 69 Y CB -0.442 38.001 38.460 -0.029 0.000 1.266 69 Y HN -0.107 nan 8.280 nan 0.000 0.527 70 P HA 0.082 nan 4.420 nan 0.000 0.271 70 P C 0.414 177.767 177.300 0.089 0.000 1.216 70 P CA -0.101 63.050 63.100 0.084 0.000 0.776 70 P CB 0.928 32.650 31.700 0.037 0.000 0.881 71 E N 2.106 122.349 120.200 0.072 0.000 2.077 71 E HA -0.166 4.184 4.350 0.000 0.000 0.193 71 E C 0.446 177.095 176.600 0.081 0.000 0.989 71 E CA 1.399 57.851 56.400 0.086 0.000 0.800 71 E CB 0.133 29.875 29.700 0.069 0.000 0.746 71 E HN 0.459 nan 8.360 nan 0.000 0.452 72 Q N -0.833 118.989 119.800 0.036 0.000 2.435 72 Q HA 0.372 4.713 4.340 0.000 0.000 0.282 72 Q C -1.408 174.524 176.000 -0.113 0.000 1.020 72 Q CA -0.948 54.853 55.803 -0.004 0.000 0.820 72 Q CB 1.583 30.347 28.738 0.043 0.000 1.436 72 Q HN 0.025 nan 8.270 nan 0.000 0.395 73 K N 0.728 121.034 120.400 -0.157 0.000 2.527 73 K HA 0.611 4.931 4.320 0.000 0.000 0.260 73 K C -1.672 174.780 176.600 -0.247 0.000 0.937 73 K CA -0.673 55.500 56.287 -0.190 0.000 0.826 73 K CB 2.558 34.990 32.500 -0.114 0.000 1.359 73 K HN 0.486 nan 8.250 nan 0.000 0.434 74 V N 3.271 123.032 119.914 -0.255 0.000 2.378 74 V HA 0.411 4.531 4.120 0.000 0.000 0.288 74 V C -0.775 175.197 176.094 -0.204 0.000 1.016 74 V CA -0.856 61.310 62.300 -0.224 0.000 0.840 74 V CB 1.311 33.002 31.823 -0.221 0.000 0.994 74 V HN 0.522 nan 8.190 nan 0.000 0.431 75 V N 4.882 124.666 119.914 -0.217 0.000 2.540 75 V HA 0.594 4.714 4.120 0.000 0.000 0.302 75 V C 0.170 176.169 176.094 -0.158 0.000 1.035 75 V CA 0.010 62.148 62.300 -0.270 0.000 0.873 75 V CB 2.524 34.034 31.823 -0.522 0.000 0.992 75 V HN 0.959 nan 8.190 nan 0.000 0.428 76 T N 6.145 120.632 114.554 -0.113 0.000 2.771 76 T HA 0.489 4.839 4.350 0.000 0.000 0.291 76 T C -0.263 174.404 174.700 -0.054 0.000 0.954 76 T CA -0.260 61.812 62.100 -0.047 0.000 1.045 76 T CB 1.237 70.091 68.868 -0.022 0.000 0.917 76 T HN 0.514 nan 8.240 nan 0.000 0.484 77 V N 3.684 123.597 119.914 -0.003 0.000 2.266 77 V HA 0.606 4.726 4.120 0.000 0.000 0.266 77 V C 1.030 177.180 176.094 0.093 0.000 1.036 77 V CA 0.183 62.481 62.300 -0.004 0.000 0.828 77 V CB -0.229 31.571 31.823 -0.038 0.000 1.081 77 V HN 1.291 nan 8.190 nan 0.000 0.449 78 G N 3.506 112.342 108.800 0.061 0.000 2.588 78 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 78 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 78 G C 0.660 175.552 174.900 -0.013 0.000 1.211 78 G CA 0.445 45.570 45.100 0.042 0.000 0.958 78 G HN 0.416 nan 8.290 nan 0.000 0.543 79 Q N 0.105 119.849 119.800 -0.094 0.000 2.424 79 Q HA 0.303 4.643 4.340 0.000 0.000 0.204 79 Q C 0.491 176.337 176.000 -0.257 0.000 0.933 79 Q CA 0.483 56.152 55.803 -0.224 0.000 0.929 79 Q CB 0.224 28.736 28.738 -0.376 0.000 1.037 79 Q HN 0.393 nan 8.270 nan 0.000 0.511 80 F N 1.064 121.017 119.950 0.005 0.000 2.404 80 F HA 0.284 4.811 4.527 0.000 0.000 0.345 80 F C 0.693 176.487 175.800 -0.010 0.000 1.110 80 F CA -0.669 57.338 58.000 0.012 0.000 1.130 80 F CB 0.882 39.899 39.000 0.030 0.000 1.129 80 F HN -0.368 nan 8.300 nan 0.000 0.500 81 K N 5.270 125.811 120.400 0.234 0.000 2.281 81 K HA 0.578 4.898 4.320 0.000 0.000 0.272 81 K C -1.191 175.458 176.600 0.083 0.000 1.048 81 K CA -0.244 56.105 56.287 0.103 0.000 0.898 81 K CB 0.453 32.997 32.500 0.073 0.000 1.128 81 K HN 0.611 nan 8.250 nan 0.000 0.460 82 I N 2.942 123.523 120.570 0.018 0.000 2.433 82 I HA 0.345 4.515 4.170 0.000 0.000 0.292 82 I C 0.565 176.662 176.117 -0.033 0.000 1.001 82 I CA -1.025 60.264 61.300 -0.020 0.000 1.119 82 I CB 2.051 40.023 38.000 -0.047 0.000 1.289 82 I HN 0.630 nan 8.210 nan 0.000 0.438 83 G N 6.114 114.925 108.800 0.017 0.000 2.412 83 G HA2 0.721 4.682 3.960 0.000 0.000 0.318 83 G HA3 0.721 4.682 3.960 0.000 0.000 0.318 83 G C -1.081 173.860 174.900 0.069 0.000 1.146 83 G CA -0.499 44.647 45.100 0.076 0.000 0.882 83 G HN 0.476 nan 8.290 nan 0.000 0.501 84 L N 1.274 122.535 121.223 0.063 0.000 2.464 84 L HA 0.720 5.060 4.340 0.000 0.000 0.266 84 L C -1.192 175.754 176.870 0.128 0.000 0.965 84 L CA -0.811 54.072 54.840 0.071 0.000 0.833 84 L CB 2.107 44.174 42.059 0.014 0.000 1.296 84 L HN 0.545 nan 8.230 nan 0.000 0.405 85 I N 1.443 122.098 120.570 0.142 0.000 2.882 85 I HA 0.155 4.325 4.170 0.000 0.000 0.298 85 I C 0.258 176.455 176.117 0.135 0.000 1.462 85 I CA -0.469 60.922 61.300 0.152 0.000 1.000 85 I CB 2.409 40.525 38.000 0.193 0.000 1.340 85 I HN 0.723 nan 8.210 nan 0.000 0.462 86 H N 4.434 123.543 119.070 0.066 0.000 2.363 86 H HA 0.032 4.589 4.556 0.000 0.000 0.301 86 H C 1.175 176.547 175.328 0.072 0.000 1.074 86 H CA 2.366 58.477 56.048 0.105 0.000 1.354 86 H CB 0.703 30.593 29.762 0.214 0.000 1.397 86 H HN 0.881 nan 8.280 nan 0.000 0.516 87 G N 0.193 108.907 108.800 -0.143 0.000 2.617 87 G HA2 -0.251 3.710 3.960 0.000 0.000 0.197 87 G HA3 -0.251 3.710 3.960 0.000 0.000 0.197 87 G C 1.167 175.881 174.900 -0.311 0.000 1.017 87 G CA 0.321 45.303 45.100 -0.196 0.000 0.713 87 G HN 0.651 nan 8.290 nan 0.000 0.481 88 H N 1.211 119.939 119.070 -0.569 0.000 2.518 88 H HA 0.037 4.593 4.556 0.000 0.000 0.289 88 H C 1.881 177.148 175.328 -0.101 0.000 1.051 88 H CA 1.682 57.256 56.048 -0.790 0.000 1.280 88 H CB -0.078 29.206 29.762 -0.798 0.000 1.380 88 H HN 0.502 nan 8.280 nan 0.000 0.566 89 Q N 0.934 120.410 119.800 -0.540 0.000 2.425 89 Q HA 0.198 4.538 4.340 0.000 0.000 0.204 89 Q C 0.364 176.331 176.000 -0.054 0.000 0.933 89 Q CA 0.125 55.775 55.803 -0.256 0.000 0.939 89 Q CB 0.890 29.454 28.738 -0.291 0.000 1.044 89 Q HN 0.205 nan 8.270 nan 0.000 0.513 90 V N 1.763 121.676 119.914 -0.001 0.000 2.334 90 V HA 0.262 4.382 4.120 0.000 0.000 0.267 90 V C -0.472 175.721 176.094 0.165 0.000 1.040 90 V CA -0.549 61.780 62.300 0.049 0.000 0.866 90 V CB 0.427 32.264 31.823 0.023 0.000 1.019 90 V HN 0.108 nan 8.190 nan 0.000 0.468 91 I N 7.646 128.266 120.570 0.084 0.000 2.404 91 I HA 0.532 4.702 4.170 0.000 0.000 0.293 91 I C -2.149 173.962 176.117 -0.011 0.000 0.992 91 I CA -2.147 59.178 61.300 0.043 0.000 1.149 91 I CB 1.754 39.749 38.000 -0.008 0.000 1.315 91 I HN 0.422 nan 8.210 nan 0.000 0.446 92 P HA 0.033 nan 4.420 nan 0.000 0.272 92 P C 0.249 177.606 177.300 0.095 0.000 1.223 92 P CA -0.338 62.727 63.100 -0.057 0.000 0.784 92 P CB 0.407 32.061 31.700 -0.077 0.000 0.923 93 W N 2.054 123.364 121.300 0.018 0.000 2.277 93 W HA -0.139 4.521 4.660 0.000 0.000 0.327 93 W C 1.885 178.419 176.519 0.025 0.000 1.284 93 W CA 2.301 59.685 57.345 0.066 0.000 1.277 93 W CB -1.814 27.725 29.460 0.131 0.000 1.141 93 W HN 0.499 nan 8.180 nan 0.000 0.482 94 G N -1.256 107.662 108.800 0.198 0.000 3.774 94 G HA2 0.028 3.988 3.960 0.000 0.000 0.287 94 G HA3 0.028 3.988 3.960 0.000 0.000 0.287 94 G C 0.183 175.078 174.900 -0.008 0.000 1.030 94 G CA -0.272 44.872 45.100 0.073 0.000 0.824 94 G HN 0.016 nan 8.290 nan 0.000 0.518 98 S N 0.510 116.143 115.700 -0.112 0.000 2.395 98 S HA 0.056 4.526 4.470 0.000 0.000 0.225 98 S C 1.788 176.331 174.600 -0.095 0.000 1.027 98 S CA 1.355 59.506 58.200 -0.082 0.000 0.965 98 S CB -0.313 62.854 63.200 -0.055 0.000 0.812 98 S HN 0.446 nan 8.310 nan 0.000 0.482 99 L N 1.277 122.427 121.223 -0.122 0.000 2.017 99 L HA -0.137 4.203 4.340 0.000 0.000 0.208 99 L C 2.812 179.645 176.870 -0.060 0.000 1.073 99 L CA 1.267 56.042 54.840 -0.108 0.000 0.745 99 L CB -0.681 41.283 42.059 -0.159 0.000 0.894 99 L HN 0.323 nan 8.230 nan 0.000 0.432 100 A N 0.149 122.890 122.820 -0.131 0.000 1.883 100 A HA -0.268 4.052 4.320 0.000 0.000 0.217 100 A C 2.178 179.791 177.584 0.048 0.000 1.186 100 A CA 2.039 54.102 52.037 0.042 0.000 0.624 100 A CB -0.920 18.081 19.000 0.002 0.000 0.822 100 A HN 0.383 nan 8.150 nan 0.000 0.444 101 L N -0.668 120.545 121.223 -0.018 0.000 2.081 101 L HA -0.150 4.190 4.340 0.000 0.000 0.212 101 L C 2.111 178.935 176.870 -0.076 0.000 1.080 101 L CA 2.302 57.126 54.840 -0.027 0.000 0.754 101 L CB -0.955 41.081 42.059 -0.039 0.000 0.893 101 L HN 0.315 nan 8.230 nan 0.000 0.433 102 L N -0.284 120.853 121.223 -0.145 0.000 2.056 102 L HA -0.156 4.184 4.340 0.000 0.000 0.207 102 L C 2.601 179.228 176.870 -0.405 0.000 1.078 102 L CA 1.876 56.507 54.840 -0.349 0.000 0.749 102 L CB -1.134 40.667 42.059 -0.430 0.000 0.901 102 L HN 0.539 nan 8.230 nan 0.000 0.433 103 Q N 0.244 119.954 119.800 -0.150 0.000 2.112 103 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 103 Q C 2.341 178.350 176.000 0.016 0.000 0.987 103 Q CA 1.975 57.758 55.803 -0.035 0.000 0.858 103 Q CB -0.155 28.661 28.738 0.130 0.000 0.905 103 Q HN 0.531 nan 8.270 nan 0.000 0.420 104 R N 0.097 120.612 120.500 0.025 0.000 2.097 104 R HA -0.200 4.140 4.340 0.000 0.000 0.236 104 R C 2.548 178.888 176.300 0.065 0.000 1.135 104 R CA 2.032 58.160 56.100 0.048 0.000 0.934 104 R CB -0.509 29.815 30.300 0.039 0.000 0.846 104 R HN 0.436 nan 8.270 nan 0.000 0.431 105 Q N -0.233 119.593 119.800 0.044 0.000 2.112 105 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 105 Q C 1.735 177.907 176.000 0.287 0.000 0.987 105 Q CA 1.697 57.571 55.803 0.117 0.000 0.858 105 Q CB -0.010 28.773 28.738 0.075 0.000 0.905 105 Q HN 0.232 nan 8.270 nan 0.000 0.420 106 F N 0.530 120.490 119.950 0.016 0.000 2.206 106 F HA 0.003 4.531 4.527 0.000 0.000 0.298 106 F C 0.894 176.697 175.800 0.005 0.000 1.090 106 F CA 1.349 59.353 58.000 0.005 0.000 1.323 106 F CB -0.621 38.378 39.000 -0.002 0.000 1.028 106 F HN 0.235 nan 8.300 nan 0.000 0.492 107 D N -0.233 120.295 120.400 0.213 0.000 2.767 107 D HA -0.132 4.508 4.640 0.000 0.000 0.239 107 D C -0.634 175.730 176.300 0.106 0.000 1.103 107 D CA 0.561 54.634 54.000 0.121 0.000 0.710 107 D CB -1.049 39.805 40.800 0.089 0.000 1.084 107 D HN 0.115 nan 8.370 nan 0.000 0.435 108 V N -2.735 117.249 119.914 0.116 0.000 2.881 108 V HA 0.647 4.768 4.120 0.000 0.000 0.316 108 V C 1.152 177.275 176.094 0.048 0.000 1.070 108 V CA -0.263 62.087 62.300 0.083 0.000 0.976 108 V CB 2.046 33.926 31.823 0.095 0.000 1.038 108 V HN -0.017 nan 8.190 nan 0.000 0.446 109 D N 1.412 121.863 120.400 0.085 0.000 2.213 109 D HA 0.235 4.875 4.640 0.000 0.000 0.205 109 D C 0.499 176.776 176.300 -0.037 0.000 0.961 109 D CA 1.401 55.481 54.000 0.132 0.000 0.853 109 D CB 0.627 41.649 40.800 0.371 0.000 0.967 109 D HN 0.548 nan 8.370 nan 0.000 0.496 110 I N 0.798 121.302 120.570 -0.110 0.000 2.647 110 I HA 0.323 4.493 4.170 0.000 0.000 0.295 110 I C -0.944 175.018 176.117 -0.258 0.000 1.078 110 I CA -0.797 60.336 61.300 -0.279 0.000 1.048 110 I CB 3.249 41.099 38.000 -0.250 0.000 1.239 110 I HN -0.225 nan 8.210 nan 0.000 0.421 111 L N 6.530 127.515 121.223 -0.397 0.000 2.372 111 L HA 0.547 4.887 4.340 0.000 0.000 0.273 111 L C -1.156 175.613 176.870 -0.169 0.000 0.989 111 L CA -0.610 54.102 54.840 -0.213 0.000 0.841 111 L CB 1.172 43.117 42.059 -0.190 0.000 1.225 111 L HN 0.422 nan 8.230 nan 0.000 0.414 112 I N 3.814 124.339 120.570 -0.076 0.000 2.353 112 I HA 0.504 4.674 4.170 0.000 0.000 0.293 112 I C 0.233 176.352 176.117 0.004 0.000 0.992 112 I CA -0.040 61.228 61.300 -0.052 0.000 1.268 112 I CB 1.301 39.290 38.000 -0.019 0.000 1.387 112 I HN 0.659 nan 8.210 nan 0.000 0.478 113 S N 3.280 118.976 115.700 -0.007 0.000 2.588 113 S HA 0.893 5.363 4.470 0.000 0.000 0.269 113 S C -0.355 174.235 174.600 -0.016 0.000 1.157 113 S CA -0.277 57.923 58.200 -0.000 0.000 0.824 113 S CB 2.123 65.319 63.200 -0.007 0.000 1.126 113 S HN 0.762 nan 8.310 nan 0.000 0.464 114 G N -0.122 108.637 108.800 -0.068 0.000 3.259 114 G HA2 0.473 4.433 3.960 0.000 0.000 0.193 114 G HA3 0.473 4.433 3.960 0.000 0.000 0.193 114 G C 0.370 175.209 174.900 -0.102 0.000 1.457 114 G CA 0.877 45.950 45.100 -0.046 0.000 0.771 114 G HN 1.611 nan 8.290 nan 0.000 0.765 115 H N -1.126 117.739 119.070 -0.341 0.000 4.807 115 H HA -0.312 4.244 4.556 0.000 0.000 0.103 115 H C 1.874 177.032 175.328 -0.284 0.000 0.622 115 H CA 3.805 59.641 56.048 -0.353 0.000 1.203 115 H CB -1.503 27.935 29.762 -0.539 0.000 0.637 115 H HN 0.725 nan 8.280 nan 0.000 0.601 116 T N -3.596 110.814 114.554 -0.240 0.000 3.054 116 T HA 0.064 4.414 4.350 0.000 0.000 0.259 116 T C 0.895 175.508 174.700 -0.145 0.000 1.092 116 T CA 0.969 62.903 62.100 -0.278 0.000 1.121 116 T CB -0.306 68.502 68.868 -0.099 0.000 0.912 116 T HN 0.847 nan 8.240 nan 0.000 0.489 117 H N 0.735 119.772 119.070 -0.053 0.000 2.936 117 H HA -0.097 4.459 4.556 0.000 0.000 0.276 117 H C -0.658 174.688 175.328 0.030 0.000 1.216 117 H CA 0.317 56.369 56.048 0.006 0.000 1.132 117 H CB -1.503 28.245 29.762 -0.023 0.000 1.303 117 H HN 0.436 nan 8.280 nan 0.000 0.370 118 K N 1.052 121.535 120.400 0.138 0.000 2.502 118 K HA 0.213 4.533 4.320 0.000 0.000 0.254 118 K C -0.375 176.297 176.600 0.119 0.000 0.947 118 K CA -0.801 55.556 56.287 0.117 0.000 0.834 118 K CB 1.652 34.183 32.500 0.052 0.000 1.112 118 K HN 0.064 nan 8.250 nan 0.000 0.427 119 F N 2.901 122.890 119.950 0.066 0.000 2.608 119 F HA -0.005 4.522 4.527 0.000 0.000 0.380 119 F C -0.153 175.682 175.800 0.060 0.000 1.083 119 F CA 0.806 58.844 58.000 0.063 0.000 1.266 119 F CB 0.517 39.554 39.000 0.062 0.000 1.076 119 F HN 0.491 nan 8.300 nan 0.000 0.574 120 E N 4.264 123.784 120.200 -1.134 0.000 2.291 120 E HA 0.620 4.971 4.350 0.000 0.000 0.276 120 E C -1.648 174.444 176.600 -0.846 0.000 0.896 120 E CA -1.009 54.912 56.400 -0.798 0.000 0.774 120 E CB 1.821 31.402 29.700 -0.198 0.000 1.227 120 E HN 0.738 nan 8.360 nan 0.000 0.413 121 A N 3.914 126.398 122.820 -0.559 0.000 2.499 121 A HA 0.681 5.001 4.320 0.000 0.000 0.280 121 A C -1.270 176.303 177.584 -0.019 0.000 1.135 121 A CA -0.573 51.245 52.037 -0.366 0.000 0.744 121 A CB -0.081 18.900 19.000 -0.031 0.000 1.213 121 A HN 0.501 nan 8.150 nan 0.000 0.434 122 F N -0.155 119.649 119.950 -0.242 0.000 2.685 122 F HA 0.837 5.364 4.527 0.000 0.000 0.315 122 F C -0.718 175.192 175.800 0.183 0.000 1.126 122 F CA -0.964 57.063 58.000 0.046 0.000 0.950 122 F CB 1.137 40.136 39.000 -0.002 0.000 1.360 122 F HN 0.474 nan 8.300 nan 0.000 0.469 123 E N 0.426 120.902 120.200 0.461 0.000 2.195 123 E HA 0.485 4.835 4.350 0.000 0.000 0.271 123 E C -1.974 174.948 176.600 0.537 0.000 0.923 123 E CA -0.789 55.869 56.400 0.431 0.000 0.790 123 E CB 1.375 31.321 29.700 0.410 0.000 1.155 123 E HN 0.840 nan 8.360 nan 0.000 0.402 124 H N 2.592 121.889 119.070 0.379 0.000 3.017 124 H HA 0.176 4.732 4.556 0.000 0.000 0.340 124 H C -1.292 174.201 175.328 0.275 0.000 1.014 124 H CA -0.349 55.904 56.048 0.342 0.000 1.341 124 H CB 0.802 30.788 29.762 0.374 0.000 1.739 124 H HN 0.733 nan 8.280 nan 0.000 0.506 125 E N 3.972 123.980 120.200 -0.319 0.000 2.197 125 E HA -0.348 4.002 4.350 0.000 0.000 0.184 125 E C -0.313 176.275 176.600 -0.019 0.000 1.439 125 E CA 0.708 56.964 56.400 -0.240 0.000 0.688 125 E CB -0.979 28.462 29.700 -0.431 0.000 1.090 125 E HN 0.853 nan 8.360 nan 0.000 0.341 126 N N -1.435 117.314 118.700 0.082 0.000 2.732 126 N HA -0.186 4.554 4.740 0.000 0.000 0.250 126 N C -0.477 175.178 175.510 0.241 0.000 1.097 126 N CA 1.907 55.055 53.050 0.162 0.000 0.812 126 N CB -0.478 38.066 38.487 0.094 0.000 1.148 126 N HN 0.294 nan 8.380 nan 0.000 0.572 127 K N -0.746 119.758 120.400 0.173 0.000 2.340 127 K HA 0.656 4.976 4.320 0.000 0.000 0.244 127 K C -1.016 175.448 176.600 -0.227 0.000 0.973 127 K CA -0.533 55.757 56.287 0.003 0.000 0.828 127 K CB 1.300 33.764 32.500 -0.060 0.000 1.226 127 K HN 0.092 nan 8.250 nan 0.000 0.437 128 F N 1.921 121.337 119.950 -0.890 0.000 2.482 128 F HA 0.451 4.978 4.527 0.000 0.000 0.331 128 F C -1.036 174.119 175.800 -1.075 0.000 1.115 128 F CA -0.734 56.631 58.000 -1.059 0.000 0.955 128 F CB 0.892 38.993 39.000 -1.499 0.000 1.136 128 F HN 0.427 nan 8.300 nan 0.000 0.452 129 Y N 6.468 126.018 120.300 -1.249 0.000 2.341 129 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 129 Y C -0.489 174.668 175.900 -1.238 0.000 0.965 129 Y CA -0.986 56.428 58.100 -1.144 0.000 1.108 129 Y CB 1.381 39.037 38.460 -1.340 0.000 1.180 129 Y HN 0.226 nan 8.280 nan 0.000 0.458 130 I N 3.618 123.794 120.570 -0.658 0.000 2.582 130 I HA 0.276 4.446 4.170 0.000 0.000 0.292 130 I C -0.979 174.991 176.117 -0.245 0.000 1.066 130 I CA -0.785 60.221 61.300 -0.490 0.000 1.053 130 I CB 2.140 39.925 38.000 -0.359 0.000 1.241 130 I HN 0.650 nan 8.210 nan 0.000 0.421 131 N N 8.262 126.829 118.700 -0.221 0.000 2.540 131 N HA 0.343 5.083 4.740 0.000 0.000 0.275 131 N C -2.049 173.472 175.510 0.019 0.000 1.053 131 N CA -1.702 51.296 53.050 -0.087 0.000 0.876 131 N CB 2.777 41.209 38.487 -0.091 0.000 1.284 131 N HN 0.200 nan 8.380 nan 0.000 0.518 132 P HA -0.002 nan 4.420 nan 0.000 0.216 132 P C 0.737 178.231 177.300 0.324 0.000 1.150 132 P CA 1.568 64.841 63.100 0.289 0.000 0.837 132 P CB 0.561 32.412 31.700 0.252 0.000 0.786 133 G N -0.653 108.283 108.800 0.227 0.000 2.464 133 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 133 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 133 G C -0.892 174.098 174.900 0.150 0.000 1.186 133 G CA -0.011 45.217 45.100 0.213 0.000 1.010 133 G HN 0.452 nan 8.290 nan 0.000 0.585 134 S N 0.202 115.953 115.700 0.085 0.000 2.566 134 S HA 0.661 5.131 4.470 0.000 0.000 0.324 134 S C 1.240 175.867 174.600 0.046 0.000 1.081 134 S CA 0.655 58.836 58.200 -0.033 0.000 1.105 134 S CB 0.982 64.022 63.200 -0.266 0.000 0.981 134 S HN 2.122 nan 8.310 nan 0.000 0.464 135 A N 3.587 126.469 122.820 0.103 0.000 2.131 135 A HA -0.014 4.306 4.320 0.000 0.000 0.220 135 A C 1.859 179.426 177.584 -0.029 0.000 1.158 135 A CA 1.904 54.029 52.037 0.148 0.000 0.665 135 A CB -0.724 18.394 19.000 0.197 0.000 0.795 135 A HN 1.065 nan 8.150 nan 0.000 0.460 136 T N -5.442 109.083 114.554 -0.049 0.000 3.132 136 T HA 0.433 4.783 4.350 0.000 0.000 0.274 136 T C 1.139 175.788 174.700 -0.083 0.000 1.011 136 T CA 0.933 62.980 62.100 -0.088 0.000 0.899 136 T CB -0.032 68.811 68.868 -0.041 0.000 1.089 136 T HN 1.624 nan 8.240 nan 0.000 0.543 137 G N 1.819 110.572 108.800 -0.078 0.000 2.283 137 G HA2 -0.075 3.885 3.960 0.000 0.000 0.280 137 G HA3 -0.075 3.885 3.960 0.000 0.000 0.280 137 G C 0.430 175.318 174.900 -0.019 0.000 1.029 137 G CA -0.002 45.070 45.100 -0.046 0.000 0.840 137 G HN 1.341 nan 8.290 nan 0.000 0.505 138 A N -0.477 122.314 122.820 -0.048 0.000 2.565 138 A HA 0.422 4.742 4.320 0.000 0.000 0.237 138 A C 0.553 178.187 177.584 0.083 0.000 1.053 138 A CA 0.423 52.464 52.037 0.007 0.000 0.755 138 A CB 0.106 19.114 19.000 0.015 0.000 0.980 138 A HN 1.716 nan 8.150 nan 0.000 0.506 139 Y N 2.866 123.160 120.300 -0.010 0.000 2.788 139 Y HA 0.217 4.767 4.550 0.000 0.000 0.341 139 Y C 0.257 176.178 175.900 0.035 0.000 1.258 139 Y CA 0.792 58.895 58.100 0.006 0.000 1.503 139 Y CB 0.432 38.871 38.460 -0.036 0.000 1.325 139 Y HN 0.718 nan 8.280 nan 0.000 0.614 140 N N 3.654 121.745 118.700 -1.015 0.000 2.616 140 N HA 0.228 4.968 4.740 0.000 0.000 0.281 140 N C -0.043 174.952 175.510 -0.858 0.000 1.145 140 N CA 0.241 52.772 53.050 -0.864 0.000 0.919 140 N CB 1.642 39.868 38.487 -0.436 0.000 1.509 140 N HN 0.937 nan 8.380 nan 0.000 0.537 141 A N 3.749 126.097 122.820 -0.788 0.000 1.997 141 A HA -0.147 4.173 4.320 0.000 0.000 0.221 141 A C 1.827 179.324 177.584 -0.144 0.000 1.172 141 A CA 1.284 53.150 52.037 -0.285 0.000 0.645 141 A CB -0.324 18.663 19.000 -0.022 0.000 0.813 141 A HN 0.706 nan 8.150 nan 0.000 0.454 142 L N -1.692 119.442 121.223 -0.148 0.000 2.313 142 L HA 0.041 4.381 4.340 0.000 0.000 0.214 142 L C 0.814 177.639 176.870 -0.076 0.000 1.119 142 L CA 0.696 55.492 54.840 -0.073 0.000 0.809 142 L CB -0.083 41.956 42.059 -0.033 0.000 0.933 142 L HN 0.413 nan 8.230 nan 0.000 0.449 143 E N -0.207 119.925 120.200 -0.114 0.000 2.279 143 E HA 0.101 4.451 4.350 0.000 0.000 0.252 143 E C 0.725 177.289 176.600 -0.060 0.000 0.894 143 E CA -0.354 56.005 56.400 -0.068 0.000 0.785 143 E CB 1.023 30.692 29.700 -0.052 0.000 1.237 143 E HN 0.123 nan 8.360 nan 0.000 0.418 144 T N 1.382 115.922 114.554 -0.024 0.000 3.025 144 T HA -0.040 4.310 4.350 0.000 0.000 0.270 144 T C 0.654 175.365 174.700 0.018 0.000 1.126 144 T CA 0.401 62.505 62.100 0.006 0.000 1.105 144 T CB -0.126 68.755 68.868 0.020 0.000 0.884 144 T HN 0.291 nan 8.240 nan 0.000 0.522 145 N N 1.244 119.952 118.700 0.012 0.000 2.664 145 N HA 0.259 4.999 4.740 0.000 0.000 0.257 145 N C -1.318 174.209 175.510 0.028 0.000 1.108 145 N CA -0.454 52.609 53.050 0.023 0.000 0.822 145 N CB 0.664 39.164 38.487 0.022 0.000 1.199 145 N HN 0.137 nan 8.380 nan 0.000 0.529 146 I N 3.531 124.121 120.570 0.033 0.000 2.428 146 I HA 0.436 4.606 4.170 0.000 0.000 0.296 146 I C 0.595 176.736 176.117 0.040 0.000 0.985 146 I CA -0.671 60.656 61.300 0.045 0.000 1.260 146 I CB 1.439 39.471 38.000 0.054 0.000 1.389 146 I HN 0.280 nan 8.210 nan 0.000 0.484 147 I N 6.625 127.227 120.570 0.053 0.000 2.382 147 I HA 0.291 4.462 4.170 0.000 0.000 0.286 147 I C -2.246 173.896 176.117 0.042 0.000 1.002 147 I CA -1.878 59.449 61.300 0.045 0.000 1.135 147 I CB 1.685 39.723 38.000 0.063 0.000 1.288 147 I HN 0.227 nan 8.210 nan 0.000 0.448 148 P HA 0.031 nan 4.420 nan 0.000 0.267 148 P C -0.616 176.722 177.300 0.064 0.000 1.195 148 P CA 0.272 63.309 63.100 -0.105 0.000 0.773 148 P CB 0.533 32.011 31.700 -0.370 0.000 0.837 149 S N 0.258 116.094 115.700 0.227 0.000 2.712 149 S HA 0.645 5.115 4.470 0.000 0.000 0.279 149 S C -1.303 173.658 174.600 0.603 0.000 1.025 149 S CA -0.976 57.543 58.200 0.531 0.000 0.861 149 S CB 0.132 63.483 63.200 0.251 0.000 1.091 149 S HN 0.441 nan 8.310 nan 0.000 0.457 150 F N -0.970 119.235 119.950 0.425 0.000 2.869 150 F HA 0.975 5.502 4.527 0.000 0.000 0.325 150 F C -1.676 174.288 175.800 0.272 0.000 1.184 150 F CA -1.304 56.875 58.000 0.299 0.000 0.951 150 F CB 1.089 40.241 39.000 0.253 0.000 1.421 150 F HN 0.619 nan 8.300 nan 0.000 0.501 151 V N 2.309 122.463 119.914 0.399 0.000 2.789 151 V HA 0.483 4.603 4.120 0.000 0.000 0.300 151 V C -0.663 175.659 176.094 0.380 0.000 1.184 151 V CA -0.658 61.797 62.300 0.259 0.000 0.930 151 V CB 1.760 33.751 31.823 0.278 0.000 1.041 151 V HN 0.994 nan 8.190 nan 0.000 0.430 155 I N 3.827 124.489 120.570 0.153 0.000 2.321 155 I HA 0.172 4.342 4.170 0.000 0.000 0.291 155 I C 1.249 177.454 176.117 0.147 0.000 0.998 155 I CA -0.297 61.120 61.300 0.195 0.000 1.227 155 I CB 1.977 40.140 38.000 0.271 0.000 1.368 155 I HN 0.319 nan 8.210 nan 0.000 0.466 156 Q N 5.437 125.307 119.800 0.117 0.000 2.123 156 Q HA 0.391 4.731 4.340 0.000 0.000 0.193 156 Q C -0.250 175.777 176.000 0.046 0.000 0.981 156 Q CA 0.781 56.627 55.803 0.071 0.000 0.833 156 Q CB 0.768 29.535 28.738 0.049 0.000 0.914 156 Q HN 0.721 nan 8.270 nan 0.000 0.484 157 A N -0.711 122.120 122.820 0.018 0.000 2.508 157 A HA 0.489 4.809 4.320 0.000 0.000 0.297 157 A C -0.322 177.181 177.584 -0.135 0.000 1.036 157 A CA 0.211 52.213 52.037 -0.058 0.000 0.957 157 A CB 0.279 19.248 19.000 -0.052 0.000 1.428 157 A HN 0.276 nan 8.150 nan 0.000 0.393 158 S N 0.273 115.775 115.700 -0.330 0.000 3.614 158 S HA -0.136 4.334 4.470 0.000 0.000 0.360 158 S C 0.193 174.677 174.600 -0.193 0.000 1.023 158 S CA 1.692 59.605 58.200 -0.478 0.000 1.114 158 S CB -1.719 61.293 63.200 -0.314 0.000 0.907 158 S HN 1.842 nan 8.310 nan 0.000 0.470 159 T N -0.050 114.536 114.554 0.052 0.000 3.767 159 T HA 0.455 4.805 4.350 0.000 0.000 0.360 159 T C -0.912 173.943 174.700 0.258 0.000 1.181 159 T CA -0.447 61.725 62.100 0.120 0.000 1.110 159 T CB 1.749 70.624 68.868 0.011 0.000 1.201 159 T HN 0.256 nan 8.240 nan 0.000 0.474 160 V N 3.456 123.470 119.914 0.166 0.000 2.769 160 V HA 0.870 4.990 4.120 0.000 0.000 0.312 160 V C -1.200 174.848 176.094 -0.076 0.000 1.061 160 V CA -0.538 61.788 62.300 0.043 0.000 0.931 160 V CB 2.055 33.789 31.823 -0.149 0.000 1.010 160 V HN 0.762 nan 8.190 nan 0.000 0.433 161 V N 4.869 124.721 119.914 -0.104 0.000 2.409 161 V HA 0.450 4.570 4.120 0.000 0.000 0.290 161 V C -0.011 175.878 176.094 -0.341 0.000 1.017 161 V CA -0.321 61.830 62.300 -0.248 0.000 0.841 161 V CB 1.911 33.559 31.823 -0.291 0.000 1.003 161 V HN 1.016 nan 8.190 nan 0.000 0.426 162 T N 1.983 116.390 114.554 -0.244 0.000 2.749 162 T HA 0.644 4.994 4.350 0.000 0.000 0.287 162 T C -0.871 173.702 174.700 -0.212 0.000 0.970 162 T CA -0.406 61.626 62.100 -0.112 0.000 0.980 162 T CB 0.539 69.498 68.868 0.152 0.000 0.924 162 T HN 0.323 nan 8.240 nan 0.000 0.456 163 Y N 2.657 122.992 120.300 0.058 0.000 2.367 163 Y HA 0.474 5.024 4.550 0.000 0.000 0.342 163 Y C 0.410 176.207 175.900 -0.172 0.000 0.979 163 Y CA -1.106 56.948 58.100 -0.077 0.000 1.161 163 Y CB 1.243 39.675 38.460 -0.048 0.000 1.155 163 Y HN 0.663 nan 8.280 nan 0.000 0.503 164 V N 6.056 125.845 119.914 -0.208 0.000 2.383 164 V HA 0.350 4.470 4.120 0.000 0.000 0.275 164 V C -1.365 174.338 176.094 -0.651 0.000 1.036 164 V CA -0.627 61.395 62.300 -0.463 0.000 0.889 164 V CB 0.174 31.396 31.823 -1.003 0.000 0.985 164 V HN 0.641 nan 8.190 nan 0.000 0.459 165 Y N 5.903 125.824 120.300 -0.631 0.000 2.417 165 Y HA 0.498 5.048 4.550 0.000 0.000 0.336 165 Y C 0.626 176.345 175.900 -0.302 0.000 0.961 165 Y CA -0.138 57.553 58.100 -0.683 0.000 1.215 165 Y CB 1.169 38.709 38.460 -1.532 0.000 1.120 165 Y HN 0.619 nan 8.280 nan 0.000 0.499 166 Q N 2.534 122.298 119.800 -0.060 0.000 2.257 166 Q HA 0.443 4.783 4.340 0.000 0.000 0.262 166 Q C -1.217 174.955 176.000 0.287 0.000 0.997 166 Q CA -1.285 54.591 55.803 0.121 0.000 0.873 166 Q CB 2.461 31.179 28.738 -0.032 0.000 1.312 166 Q HN 0.518 nan 8.270 nan 0.000 0.450 167 L N 3.658 125.060 121.223 0.300 0.000 2.426 167 L HA 0.421 4.761 4.340 0.000 0.000 0.255 167 L C -1.359 175.576 176.870 0.110 0.000 1.080 167 L CA 0.150 55.142 54.840 0.253 0.000 0.960 167 L CB 0.315 42.440 42.059 0.109 0.000 1.326 167 L HN 0.493 nan 8.230 nan 0.000 0.441 168 I N 4.357 124.983 120.570 0.093 0.000 2.331 168 I HA 0.597 4.767 4.170 0.000 0.000 0.292 168 I C 1.303 177.451 176.117 0.052 0.000 0.998 168 I CA 0.037 61.370 61.300 0.056 0.000 1.267 168 I CB 0.901 38.924 38.000 0.039 0.000 1.386 168 I HN 0.720 nan 8.210 nan 0.000 0.476 169 G N 5.777 114.601 108.800 0.040 0.000 2.561 169 G HA2 -0.274 3.686 3.960 0.000 0.000 0.289 169 G HA3 -0.274 3.686 3.960 0.000 0.000 0.289 169 G C 0.408 175.334 174.900 0.043 0.000 1.169 169 G CA 0.483 45.604 45.100 0.035 0.000 0.980 169 G HN 0.567 nan 8.290 nan 0.000 0.550 170 D N 1.016 121.443 120.400 0.045 0.000 2.468 170 D HA 0.133 4.773 4.640 0.000 0.000 0.243 170 D C 0.700 177.044 176.300 0.074 0.000 0.994 170 D CA 0.680 54.712 54.000 0.052 0.000 0.932 170 D CB -0.306 40.518 40.800 0.040 0.000 1.078 170 D HN 0.441 nan 8.370 nan 0.000 0.473 171 D N 0.841 121.279 120.400 0.064 0.000 2.364 171 D HA 0.047 4.687 4.640 0.000 0.000 0.236 171 D C 0.018 176.379 176.300 0.102 0.000 1.221 171 D CA 0.136 54.179 54.000 0.073 0.000 0.891 171 D CB 1.335 42.164 40.800 0.048 0.000 1.190 171 D HN -0.207 nan 8.370 nan 0.000 0.449 172 V N 2.294 122.275 119.914 0.112 0.000 2.294 172 V HA 0.117 4.237 4.120 0.000 0.000 0.272 172 V C 0.667 176.793 176.094 0.053 0.000 1.027 172 V CA -0.591 61.794 62.300 0.141 0.000 0.823 172 V CB 0.549 32.477 31.823 0.176 0.000 1.030 172 V HN 0.277 nan 8.190 nan 0.000 0.457 173 K N 2.965 123.376 120.400 0.019 0.000 2.180 173 K HA 0.672 4.992 4.320 0.000 0.000 0.251 173 K C -0.599 175.905 176.600 -0.160 0.000 1.014 173 K CA -0.334 55.923 56.287 -0.051 0.000 0.913 173 K CB 1.448 33.925 32.500 -0.038 0.000 1.008 173 K HN 0.426 nan 8.250 nan 0.000 0.490 174 V N 0.396 120.183 119.914 -0.212 0.000 3.130 174 V HA 0.408 4.528 4.120 0.000 0.000 0.310 174 V C -1.013 174.937 176.094 -0.239 0.000 1.158 174 V CA -0.897 61.182 62.300 -0.368 0.000 1.029 174 V CB 2.107 33.642 31.823 -0.481 0.000 1.057 174 V HN 0.874 nan 8.190 nan 0.000 0.436 175 E N 1.345 121.396 120.200 -0.249 0.000 2.352 175 E HA 0.538 4.888 4.350 0.000 0.000 0.280 175 E C -1.425 175.142 176.600 -0.057 0.000 0.930 175 E CA -0.805 55.521 56.400 -0.123 0.000 0.765 175 E CB 2.660 32.285 29.700 -0.124 0.000 1.219 175 E HN 0.668 nan 8.360 nan 0.000 0.434 176 R N 4.238 124.738 120.500 0.001 0.000 2.532 176 R HA 0.569 4.910 4.340 0.000 0.000 0.295 176 R C -1.011 175.281 176.300 -0.014 0.000 0.968 176 R CA -0.570 55.522 56.100 -0.015 0.000 0.916 176 R CB 0.899 31.222 30.300 0.038 0.000 1.124 176 R HN 0.413 nan 8.270 nan 0.000 0.463 177 I N 3.784 124.323 120.570 -0.052 0.000 2.610 177 I HA 0.175 4.345 4.170 0.000 0.000 0.289 177 I C -0.704 175.379 176.117 -0.057 0.000 1.163 177 I CA -0.657 60.657 61.300 0.025 0.000 1.044 177 I CB 1.954 40.061 38.000 0.177 0.000 1.251 177 I HN 0.776 nan 8.210 nan 0.000 0.424 178 E N 6.144 126.306 120.200 -0.064 0.000 2.195 178 E HA 0.660 5.010 4.350 0.000 0.000 0.271 178 E C -1.824 174.682 176.600 -0.157 0.000 0.923 178 E CA -0.766 55.562 56.400 -0.120 0.000 0.790 178 E CB 2.948 32.594 29.700 -0.088 0.000 1.155 178 E HN 0.435 nan 8.360 nan 0.000 0.402 179 Y N 1.463 121.518 120.300 -0.408 0.000 2.504 179 Y HA 0.412 4.962 4.550 0.000 0.000 0.344 179 Y C -1.770 173.999 175.900 -0.218 0.000 1.023 179 Y CA -0.890 56.916 58.100 -0.491 0.000 1.020 179 Y CB 1.926 39.669 38.460 -1.196 0.000 1.282 179 Y HN 0.715 nan 8.280 nan 0.000 0.454 180 K N 4.199 124.047 120.400 -0.920 0.000 2.468 180 K HA 0.492 4.813 4.320 0.000 0.000 0.252 180 K C -1.360 174.766 176.600 -0.790 0.000 0.932 180 K CA -1.155 54.781 56.287 -0.584 0.000 0.794 180 K CB 2.305 34.631 32.500 -0.290 0.000 1.241 180 K HN 0.583 nan 8.250 nan 0.000 0.428 181 K N 2.711 122.865 120.400 -0.409 0.000 2.611 181 K HA -0.038 4.282 4.320 0.000 0.000 0.280 181 K C -1.628 174.847 176.600 -0.209 0.000 0.964 181 K CA -0.474 55.680 56.287 -0.222 0.000 1.029 181 K CB -0.041 32.360 32.500 -0.165 0.000 0.862 181 K HN 0.575 nan 8.250 nan 0.000 0.501 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 182 P CB 0.000 31.706 31.700 0.011 0.000 0.726