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 1uqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKREP HIYGSQTLSD IEQHLQQSAQ AQGYELDYFQ DATA SEQUENCE ANGEESLINR IHQAFQNTDF IIINPGAFTH TSVAIRDALL AVSIPFIEVH DATA SEQUENCE LSNVHAREPF RHHSYLSDVA KGVICGLGAK GYDYALDFAI SELQKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 K N 3.456 123.852 120.400 -0.008 0.000 2.355 2 K HA 0.279 4.600 4.320 0.003 0.000 0.270 2 K C -0.628 176.084 176.600 0.187 0.000 1.003 2 K CA -0.091 56.273 56.287 0.129 0.000 0.957 2 K CB 0.917 33.579 32.500 0.269 0.000 0.939 2 K HN 0.466 nan 8.250 nan 0.000 0.482 3 K N 3.136 123.636 120.400 0.165 0.000 2.324 3 K HA 0.400 4.722 4.320 0.003 0.000 0.253 3 K C -1.167 175.536 176.600 0.172 0.000 0.932 3 K CA -0.569 55.809 56.287 0.151 0.000 0.799 3 K CB 0.998 33.555 32.500 0.094 0.000 1.154 3 K HN 0.483 nan 8.250 nan 0.000 0.425 4 I N 4.059 124.729 120.570 0.166 0.000 2.530 4 I HA 0.342 4.514 4.170 0.003 0.000 0.297 4 I C -1.017 175.199 176.117 0.166 0.000 1.011 4 I CA -1.299 60.113 61.300 0.187 0.000 1.107 4 I CB 1.861 39.950 38.000 0.148 0.000 1.285 4 I HN 0.470 nan 8.210 nan 0.000 0.436 5 L N 6.908 128.242 121.223 0.184 0.000 2.333 5 L HA 0.582 4.923 4.340 0.003 0.000 0.280 5 L C -1.356 175.627 176.870 0.189 0.000 1.004 5 L CA -0.523 54.412 54.840 0.158 0.000 0.820 5 L CB 1.609 43.740 42.059 0.119 0.000 1.247 5 L HN 0.502 nan 8.230 nan 0.000 0.416 6 L N 6.065 127.407 121.223 0.199 0.000 2.282 6 L HA 0.645 4.986 4.340 0.003 0.000 0.288 6 L C -1.496 175.501 176.870 0.213 0.000 1.033 6 L CA 0.021 54.982 54.840 0.202 0.000 0.807 6 L CB 1.060 43.220 42.059 0.169 0.000 1.209 6 L HN 0.640 nan 8.230 nan 0.000 0.423 7 L N 5.560 126.901 121.223 0.197 0.000 2.362 7 L HA 0.586 4.928 4.340 0.003 0.000 0.275 7 L C -0.610 176.360 176.870 0.166 0.000 0.998 7 L CA -0.555 54.406 54.840 0.202 0.000 0.820 7 L CB 1.842 44.006 42.059 0.174 0.000 1.270 7 L HN 0.631 nan 8.230 nan 0.000 0.415 8 N N 1.312 120.089 118.700 0.128 0.000 2.296 8 N HA 0.441 5.183 4.740 0.003 0.000 0.294 8 N C -0.221 175.325 175.510 0.061 0.000 1.033 8 N CA -0.253 52.852 53.050 0.093 0.000 0.839 8 N CB 2.816 41.326 38.487 0.039 0.000 1.395 8 N HN 0.764 nan 8.380 nan 0.000 0.479 9 G N 1.393 110.234 108.800 0.068 0.000 2.494 9 G HA2 0.330 4.292 3.960 0.003 0.000 0.270 9 G HA3 0.330 4.292 3.960 0.003 0.000 0.270 9 G C -2.464 172.389 174.900 -0.077 0.000 1.423 9 G CA -0.801 44.321 45.100 0.037 0.000 1.055 9 G HN 0.295 nan 8.290 nan 0.000 0.536 10 P HA -0.032 nan 4.420 nan 0.000 0.265 10 P C -0.163 177.041 177.300 -0.160 0.000 1.187 10 P CA 0.412 63.353 63.100 -0.264 0.000 0.766 10 P CB 0.624 31.986 31.700 -0.563 0.000 0.820 11 N N 0.178 118.814 118.700 -0.108 0.000 2.961 11 N HA -0.188 4.554 4.740 0.003 0.000 0.223 11 N C 1.118 176.603 175.510 -0.042 0.000 0.866 11 N CA 1.096 54.107 53.050 -0.066 0.000 1.030 11 N CB -1.727 36.724 38.487 -0.059 0.000 1.037 11 N HN 0.420 nan 8.380 nan 0.000 0.608 12 L N 1.848 123.048 121.223 -0.038 0.000 2.362 12 L HA -0.072 4.269 4.340 0.003 0.000 0.219 12 L C 2.143 178.994 176.870 -0.031 0.000 1.134 12 L CA 1.276 56.109 54.840 -0.012 0.000 0.807 12 L CB -0.375 41.693 42.059 0.016 0.000 0.927 12 L HN 0.362 nan 8.230 nan 0.000 0.447 13 N N -0.215 118.455 118.700 -0.050 0.000 2.453 13 N HA -0.186 4.556 4.740 0.003 0.000 0.183 13 N C 1.402 176.885 175.510 -0.044 0.000 1.041 13 N CA 1.020 54.037 53.050 -0.056 0.000 0.900 13 N CB -0.121 38.327 38.487 -0.064 0.000 0.961 13 N HN 0.313 nan 8.380 nan 0.000 0.443 14 M N 0.710 120.288 119.600 -0.036 0.000 2.561 14 M HA 0.247 4.728 4.480 0.003 0.000 0.238 14 M C 0.463 176.744 176.300 -0.030 0.000 1.131 14 M CA -0.292 54.989 55.300 -0.031 0.000 1.046 14 M CB -0.632 31.952 32.600 -0.027 0.000 1.532 14 M HN 0.051 nan 8.290 nan 0.000 0.497 15 L N 0.473 121.679 121.223 -0.029 0.000 2.543 15 L HA 0.096 4.438 4.340 0.003 0.000 0.285 15 L C 1.545 178.386 176.870 -0.048 0.000 1.236 15 L CA 0.919 55.742 54.840 -0.027 0.000 0.871 15 L CB -0.128 41.920 42.059 -0.019 0.000 1.121 15 L HN 0.647 nan 8.230 nan 0.000 0.501 16 G N 0.923 109.694 108.800 -0.050 0.000 2.317 16 G HA2 -0.294 3.667 3.960 0.003 0.000 0.227 16 G HA3 -0.294 3.667 3.960 0.003 0.000 0.227 16 G C 0.576 175.436 174.900 -0.066 0.000 1.042 16 G CA 0.270 45.322 45.100 -0.080 0.000 0.623 16 G HN 0.652 nan 8.290 nan 0.000 0.509 17 K N -0.511 119.860 120.400 -0.049 0.000 1.987 17 K HA -0.220 4.101 4.320 0.003 0.000 0.206 17 K C 0.914 177.489 176.600 -0.042 0.000 1.587 17 K CA 1.943 58.207 56.287 -0.037 0.000 0.589 17 K CB -0.931 31.553 32.500 -0.028 0.000 0.682 17 K HN 1.259 nan 8.250 nan 0.000 0.876 18 R N 3.060 123.540 120.500 -0.032 0.000 2.442 18 R HA 0.136 4.477 4.340 0.003 0.000 0.291 18 R C -0.639 175.641 176.300 -0.033 0.000 1.069 18 R CA 0.140 56.223 56.100 -0.028 0.000 1.022 18 R CB -0.097 30.191 30.300 -0.019 0.000 0.976 18 R HN 0.496 nan 8.270 nan 0.000 0.443 19 E N 1.951 122.133 120.200 -0.030 0.000 2.173 19 E HA -0.178 4.174 4.350 0.003 0.000 0.160 19 E C -1.699 174.865 176.600 -0.060 0.000 1.581 19 E CA 0.511 56.896 56.400 -0.025 0.000 0.618 19 E CB -0.686 29.018 29.700 0.007 0.000 1.049 19 E HN 0.544 nan 8.360 nan 0.000 0.311 20 P HA -0.140 nan 4.420 nan 0.000 0.215 20 P C 0.797 177.945 177.300 -0.254 0.000 1.153 20 P CA 1.078 64.020 63.100 -0.263 0.000 0.853 20 P CB 0.119 31.549 31.700 -0.449 0.000 0.788 21 H N -1.568 117.509 119.070 0.012 0.000 2.669 21 H HA 0.160 4.717 4.556 0.002 0.000 0.297 21 H C 0.982 176.322 175.328 0.021 0.000 1.071 21 H CA 0.227 56.279 56.048 0.007 0.000 1.182 21 H CB -0.298 29.462 29.762 -0.003 0.000 1.343 21 H HN 0.173 nan 8.280 nan 0.000 0.582 22 I N -1.262 119.373 120.570 0.108 0.000 3.854 22 I HA -0.058 4.114 4.170 0.003 0.000 0.312 22 I C 0.543 176.773 176.117 0.189 0.000 1.273 22 I CA 0.478 61.851 61.300 0.122 0.000 1.298 22 I CB 0.357 38.414 38.000 0.095 0.000 1.071 22 I HN 0.099 nan 8.210 nan 0.000 0.428 23 Y N -0.113 120.192 120.300 0.009 0.000 2.863 23 Y HA 0.477 5.029 4.550 0.002 0.000 0.254 23 Y C 1.132 177.033 175.900 0.002 0.000 1.124 23 Y CA -0.026 58.076 58.100 0.004 0.000 1.203 23 Y CB 0.605 39.063 38.460 -0.004 0.000 1.269 23 Y HN 0.041 nan 8.280 nan 0.000 0.586 24 G N 0.448 109.213 108.800 -0.059 0.000 2.157 24 G HA2 -0.259 3.703 3.960 0.003 0.000 0.239 24 G HA3 -0.259 3.703 3.960 0.003 0.000 0.239 24 G C 0.314 175.204 174.900 -0.018 0.000 0.982 24 G CA 0.388 45.441 45.100 -0.078 0.000 0.650 24 G HN 0.533 nan 8.290 nan 0.000 0.527 25 S N -0.243 115.460 115.700 0.006 0.000 2.681 25 S HA 0.746 5.218 4.470 0.003 0.000 0.270 25 S C 0.198 174.761 174.600 -0.062 0.000 1.209 25 S CA 0.671 58.860 58.200 -0.018 0.000 0.988 25 S CB 0.984 64.174 63.200 -0.018 0.000 1.006 25 S HN 1.054 nan 8.310 nan 0.000 0.558 26 Q N 0.052 119.809 119.800 -0.072 0.000 2.416 26 Q HA 0.577 4.918 4.340 0.003 0.000 0.281 26 Q C -0.883 175.062 176.000 -0.092 0.000 1.067 26 Q CA -1.085 54.669 55.803 -0.082 0.000 0.809 26 Q CB 1.251 29.973 28.738 -0.026 0.000 1.418 26 Q HN 0.642 nan 8.270 nan 0.000 0.411 27 T N -1.257 113.243 114.554 -0.091 0.000 2.862 27 T HA 0.300 4.652 4.350 0.003 0.000 0.276 27 T C 0.798 175.461 174.700 -0.063 0.000 0.974 27 T CA -0.772 61.283 62.100 -0.075 0.000 0.966 27 T CB 0.849 69.682 68.868 -0.059 0.000 1.072 27 T HN 0.596 nan 8.240 nan 0.000 0.538 28 L N 0.871 122.050 121.223 -0.074 0.000 2.141 28 L HA 0.078 4.419 4.340 0.003 0.000 0.209 28 L C 2.617 179.397 176.870 -0.150 0.000 1.094 28 L CA 1.657 56.431 54.840 -0.111 0.000 0.763 28 L CB -1.232 40.765 42.059 -0.103 0.000 0.908 28 L HN 0.824 nan 8.230 nan 0.000 0.437 29 S N -0.133 115.503 115.700 -0.107 0.000 2.370 29 S HA -0.190 4.282 4.470 0.003 0.000 0.226 29 S C 1.555 176.089 174.600 -0.109 0.000 1.033 29 S CA 1.444 59.574 58.200 -0.116 0.000 1.011 29 S CB -0.452 62.724 63.200 -0.040 0.000 0.852 29 S HN 0.560 nan 8.310 nan 0.000 0.457 30 D N 1.344 121.717 120.400 -0.045 0.000 2.097 30 D HA -0.045 4.596 4.640 0.003 0.000 0.195 30 D C 1.882 178.151 176.300 -0.052 0.000 0.989 30 D CA 0.924 54.916 54.000 -0.015 0.000 0.827 30 D CB -0.379 40.447 40.800 0.044 0.000 0.966 30 D HN 0.364 nan 8.370 nan 0.000 0.456 31 I N 1.079 121.590 120.570 -0.099 0.000 2.226 31 I HA -0.234 3.938 4.170 0.003 0.000 0.245 31 I C 2.296 178.307 176.117 -0.176 0.000 1.100 31 I CA 1.128 62.354 61.300 -0.124 0.000 1.374 31 I CB -0.231 37.642 38.000 -0.212 0.000 1.057 31 I HN -0.020 nan 8.210 nan 0.000 0.413 32 E N 0.457 120.469 120.200 -0.314 0.000 2.077 32 E HA -0.264 4.087 4.350 0.003 0.000 0.193 32 E C 2.258 178.644 176.600 -0.356 0.000 0.989 32 E CA 1.159 57.246 56.400 -0.521 0.000 0.800 32 E CB -0.090 28.991 29.700 -1.032 0.000 0.746 32 E HN 0.538 nan 8.360 nan 0.000 0.452 33 Q N -0.377 119.289 119.800 -0.224 0.000 2.050 33 Q HA -0.228 4.114 4.340 0.003 0.000 0.202 33 Q C 2.169 178.165 176.000 -0.007 0.000 0.980 33 Q CA 1.666 57.424 55.803 -0.075 0.000 0.840 33 Q CB -0.251 28.467 28.738 -0.034 0.000 0.898 33 Q HN 0.384 nan 8.270 nan 0.000 0.424 34 H N 0.786 119.806 119.070 -0.083 0.000 2.290 34 H HA -0.112 4.445 4.556 0.002 0.000 0.298 34 H C 1.821 177.127 175.328 -0.037 0.000 1.087 34 H CA 1.745 57.761 56.048 -0.052 0.000 1.291 34 H CB -0.225 29.503 29.762 -0.058 0.000 1.369 34 H HN 0.111 nan 8.280 nan 0.000 0.492 35 L N -0.044 121.085 121.223 -0.157 0.000 2.056 35 L HA -0.164 4.177 4.340 0.003 0.000 0.207 35 L C 2.846 179.662 176.870 -0.089 0.000 1.078 35 L CA 1.611 56.346 54.840 -0.175 0.000 0.749 35 L CB -0.560 41.458 42.059 -0.069 0.000 0.901 35 L HN 0.453 nan 8.230 nan 0.000 0.433 36 Q N -0.277 119.513 119.800 -0.016 0.000 2.020 36 Q HA -0.244 4.097 4.340 0.003 0.000 0.202 36 Q C 2.327 178.341 176.000 0.023 0.000 0.982 36 Q CA 1.559 57.402 55.803 0.067 0.000 0.838 36 Q CB 0.072 28.907 28.738 0.162 0.000 0.899 36 Q HN 0.469 nan 8.270 nan 0.000 0.423 37 Q N -0.199 119.593 119.800 -0.012 0.000 2.084 37 Q HA -0.098 4.243 4.340 0.003 0.000 0.202 37 Q C 2.216 178.189 176.000 -0.045 0.000 0.978 37 Q CA 1.509 57.302 55.803 -0.017 0.000 0.844 37 Q CB -0.231 28.497 28.738 -0.016 0.000 0.898 37 Q HN 0.296 nan 8.270 nan 0.000 0.426 38 S N 1.066 116.691 115.700 -0.125 0.000 2.382 38 S HA -0.089 4.382 4.470 0.003 0.000 0.228 38 S C 2.015 176.586 174.600 -0.048 0.000 1.027 38 S CA 1.003 59.123 58.200 -0.133 0.000 0.991 38 S CB -0.160 62.864 63.200 -0.293 0.000 0.823 38 S HN 0.506 nan 8.310 nan 0.000 0.469 39 A N 1.199 124.006 122.820 -0.023 0.000 1.898 39 A HA -0.117 4.204 4.320 0.003 0.000 0.216 39 A C 2.076 179.725 177.584 0.110 0.000 1.181 39 A CA 1.208 53.274 52.037 0.048 0.000 0.620 39 A CB -0.565 18.472 19.000 0.061 0.000 0.819 39 A HN 0.496 nan 8.150 nan 0.000 0.442 40 Q N -0.707 119.134 119.800 0.067 0.000 2.124 40 Q HA -0.079 4.263 4.340 0.003 0.000 0.202 40 Q C 2.278 178.305 176.000 0.045 0.000 0.977 40 Q CA 1.271 57.109 55.803 0.058 0.000 0.850 40 Q CB -0.350 28.411 28.738 0.038 0.000 0.901 40 Q HN 0.687 nan 8.270 nan 0.000 0.429 41 A N 0.380 123.221 122.820 0.035 0.000 2.067 41 A HA -0.148 4.174 4.320 0.003 0.000 0.219 41 A C 1.677 179.288 177.584 0.046 0.000 1.158 41 A CA 0.993 53.047 52.037 0.027 0.000 0.661 41 A CB 0.020 19.028 19.000 0.013 0.000 0.801 41 A HN 0.214 nan 8.150 nan 0.000 0.452 42 Q N -1.503 118.353 119.800 0.093 0.000 2.319 42 Q HA 0.223 4.564 4.340 0.003 0.000 0.202 42 Q C 0.983 177.071 176.000 0.146 0.000 0.896 42 Q CA 0.662 56.557 55.803 0.153 0.000 0.942 42 Q CB 0.357 29.226 28.738 0.218 0.000 1.083 42 Q HN 0.949 nan 8.270 nan 0.000 0.510 43 G N 0.599 109.426 108.800 0.045 0.000 2.132 43 G HA2 -0.273 3.688 3.960 0.003 0.000 0.228 43 G HA3 -0.273 3.688 3.960 0.003 0.000 0.228 43 G C -0.463 174.261 174.900 -0.294 0.000 1.000 43 G CA -0.105 44.919 45.100 -0.127 0.000 0.693 43 G HN 0.281 nan 8.290 nan 0.000 0.515 44 Y N -0.278 120.019 120.300 -0.004 0.000 2.509 44 Y HA 0.651 5.202 4.550 0.002 0.000 0.341 44 Y C 0.433 176.339 175.900 0.011 0.000 1.038 44 Y CA -0.959 57.143 58.100 0.003 0.000 1.089 44 Y CB 1.489 39.949 38.460 0.000 0.000 1.241 44 Y HN 0.167 nan 8.280 nan 0.000 0.468 45 E N 2.865 123.166 120.200 0.167 0.000 2.216 45 E HA 0.506 4.858 4.350 0.003 0.000 0.279 45 E C -1.789 174.887 176.600 0.126 0.000 0.997 45 E CA -0.703 55.762 56.400 0.108 0.000 0.817 45 E CB 1.243 30.982 29.700 0.065 0.000 1.096 45 E HN 0.652 nan 8.360 nan 0.000 0.393 46 L N 4.593 125.881 121.223 0.108 0.000 2.406 46 L HA 0.454 4.795 4.340 0.003 0.000 0.272 46 L C -1.382 175.551 176.870 0.105 0.000 0.980 46 L CA -0.663 54.248 54.840 0.119 0.000 0.831 46 L CB 1.490 43.624 42.059 0.125 0.000 1.253 46 L HN 0.532 nan 8.230 nan 0.000 0.406 47 D N 3.161 123.607 120.400 0.077 0.000 2.268 47 D HA 0.481 5.122 4.640 0.003 0.000 0.249 47 D C -1.320 175.024 176.300 0.072 0.000 1.008 47 D CA 0.301 54.287 54.000 -0.024 0.000 0.939 47 D CB 1.864 42.640 40.800 -0.039 0.000 1.170 47 D HN 0.428 nan 8.370 nan 0.000 0.468 48 Y N -1.022 119.337 120.300 0.097 0.000 2.588 48 Y HA 0.750 5.302 4.550 0.003 0.000 0.343 48 Y C -1.614 174.412 175.900 0.211 0.000 1.065 48 Y CA -1.544 56.624 58.100 0.113 0.000 1.038 48 Y CB 1.509 39.996 38.460 0.046 0.000 1.297 48 Y HN 0.274 nan 8.280 nan 0.000 0.467 49 F N 1.791 121.870 119.950 0.215 0.000 2.665 49 F HA 0.546 5.074 4.527 0.001 0.000 0.308 49 F C -1.889 173.986 175.800 0.124 0.000 1.112 49 F CA -0.416 57.664 58.000 0.133 0.000 0.972 49 F CB 2.165 41.196 39.000 0.052 0.000 1.295 49 F HN 0.771 nan 8.300 nan 0.000 0.440 50 Q N 3.818 123.182 119.800 -0.727 0.000 2.359 50 Q HA 0.842 5.183 4.340 0.003 0.000 0.274 50 Q C -2.108 173.434 176.000 -0.764 0.000 1.074 50 Q CA -0.649 54.858 55.803 -0.492 0.000 0.810 50 Q CB 2.337 30.936 28.738 -0.232 0.000 1.342 50 Q HN 1.134 nan 8.270 nan 0.000 0.427 51 A N 2.975 125.580 122.820 -0.357 0.000 2.612 51 A HA 0.549 4.871 4.320 0.003 0.000 0.293 51 A C -0.739 176.837 177.584 -0.014 0.000 1.075 51 A CA -0.568 51.357 52.037 -0.187 0.000 0.680 51 A CB 1.118 20.100 19.000 -0.030 0.000 1.279 51 A HN 0.775 nan 8.150 nan 0.000 0.411 52 N N 0.161 118.872 118.700 0.020 0.000 2.235 52 N HA 0.256 4.997 4.740 0.003 0.000 0.209 52 N C 0.265 175.890 175.510 0.191 0.000 1.122 52 N CA 0.950 54.018 53.050 0.031 0.000 0.845 52 N CB 1.297 39.777 38.487 -0.012 0.000 1.004 52 N HN 0.891 nan 8.380 nan 0.000 0.499 53 G N -0.457 108.521 108.800 0.296 0.000 2.660 53 G HA2 0.287 4.248 3.960 0.003 0.000 0.294 53 G HA3 0.287 4.248 3.960 0.003 0.000 0.294 53 G C 0.269 175.309 174.900 0.232 0.000 1.369 53 G CA -0.389 44.914 45.100 0.339 0.000 0.912 53 G HN -0.107 nan 8.290 nan 0.000 0.479 54 E N -0.106 120.058 120.200 -0.060 0.000 2.077 54 E HA -0.161 4.190 4.350 0.003 0.000 0.193 54 E C 1.950 178.485 176.600 -0.108 0.000 0.989 54 E CA 1.430 57.680 56.400 -0.250 0.000 0.800 54 E CB 0.235 29.677 29.700 -0.430 0.000 0.746 54 E HN 0.746 nan 8.360 nan 0.000 0.452 55 E N 0.530 120.696 120.200 -0.057 0.000 2.058 55 E HA -0.194 4.158 4.350 0.003 0.000 0.194 55 E C 2.019 178.608 176.600 -0.018 0.000 0.997 55 E CA 1.557 57.928 56.400 -0.048 0.000 0.801 55 E CB 0.070 29.758 29.700 -0.020 0.000 0.746 55 E HN 0.015 nan 8.360 nan 0.000 0.450 56 S N 0.469 116.209 115.700 0.067 0.000 2.356 56 S HA -0.139 4.333 4.470 0.003 0.000 0.223 56 S C 1.945 176.653 174.600 0.181 0.000 1.032 56 S CA 1.146 59.443 58.200 0.161 0.000 1.005 56 S CB -0.245 63.122 63.200 0.279 0.000 0.867 56 S HN 0.265 nan 8.310 nan 0.000 0.449 57 L N 0.796 122.136 121.223 0.196 0.000 2.056 57 L HA -0.043 4.298 4.340 0.003 0.000 0.207 57 L C 2.218 179.055 176.870 -0.055 0.000 1.078 57 L CA 1.067 56.011 54.840 0.173 0.000 0.749 57 L CB -0.509 41.657 42.059 0.178 0.000 0.901 57 L HN 0.289 nan 8.230 nan 0.000 0.433 58 I N -0.094 120.385 120.570 -0.153 0.000 2.252 58 I HA -0.268 3.903 4.170 0.003 0.000 0.245 58 I C 2.157 177.956 176.117 -0.530 0.000 1.102 58 I CA 0.973 62.060 61.300 -0.354 0.000 1.385 58 I CB -0.381 37.403 38.000 -0.359 0.000 1.064 58 I HN 0.341 nan 8.210 nan 0.000 0.414 59 N N 0.784 119.284 118.700 -0.333 0.000 2.166 59 N HA -0.208 4.533 4.740 0.003 0.000 0.186 59 N C 1.932 177.300 175.510 -0.236 0.000 1.019 59 N CA 1.113 54.009 53.050 -0.257 0.000 0.856 59 N CB -0.376 38.027 38.487 -0.139 0.000 0.993 59 N HN 0.199 nan 8.380 nan 0.000 0.426 60 R N 1.106 121.418 120.500 -0.314 0.000 2.092 60 R HA 0.149 4.491 4.340 0.003 0.000 0.231 60 R C 2.042 178.226 176.300 -0.193 0.000 1.119 60 R CA 0.776 56.643 56.100 -0.389 0.000 0.970 60 R CB -0.528 29.329 30.300 -0.739 0.000 0.864 60 R HN 0.232 nan 8.270 nan 0.000 0.440 61 I N -0.628 119.847 120.570 -0.158 0.000 2.252 61 I HA -0.281 3.890 4.170 0.003 0.000 0.245 61 I C 1.884 178.036 176.117 0.058 0.000 1.102 61 I CA 1.616 62.878 61.300 -0.063 0.000 1.385 61 I CB -0.382 37.560 38.000 -0.096 0.000 1.064 61 I HN 0.373 nan 8.210 nan 0.000 0.414 62 H N 0.079 119.112 119.070 -0.062 0.000 2.387 62 H HA -0.172 4.385 4.556 0.002 0.000 0.299 62 H C 2.156 177.497 175.328 0.022 0.000 1.090 62 H CA 0.821 56.843 56.048 -0.042 0.000 1.332 62 H CB 0.054 29.774 29.762 -0.070 0.000 1.386 62 H HN 0.410 nan 8.280 nan 0.000 0.516 63 Q N 0.220 120.080 119.800 0.100 0.000 2.291 63 Q HA -0.049 4.293 4.340 0.003 0.000 0.205 63 Q C 2.303 178.341 176.000 0.063 0.000 0.970 63 Q CA 0.846 56.679 55.803 0.050 0.000 0.876 63 Q CB 0.194 28.905 28.738 -0.044 0.000 0.935 63 Q HN 0.443 nan 8.270 nan 0.000 0.455 64 A N 0.213 123.079 122.820 0.076 0.000 2.169 64 A HA -0.005 4.316 4.320 0.003 0.000 0.212 64 A C 0.492 178.162 177.584 0.143 0.000 1.153 64 A CA -0.376 51.709 52.037 0.081 0.000 0.756 64 A CB -0.382 18.658 19.000 0.066 0.000 0.813 64 A HN 0.426 nan 8.150 nan 0.000 0.471 65 F N 1.271 121.229 119.950 0.012 0.000 2.612 65 F HA 0.039 4.567 4.527 0.002 0.000 0.389 65 F C 1.110 176.912 175.800 0.004 0.000 1.055 65 F CA 1.039 59.043 58.000 0.007 0.000 1.232 65 F CB 0.185 39.180 39.000 -0.007 0.000 1.044 65 F HN 0.527 nan 8.300 nan 0.000 0.560 66 Q N 1.869 121.388 119.800 -0.469 0.000 2.362 66 Q HA -0.343 3.998 4.340 0.003 0.000 0.220 66 Q C 0.257 176.143 176.000 -0.191 0.000 0.713 66 Q CA 1.436 56.959 55.803 -0.467 0.000 1.345 66 Q CB -1.712 26.610 28.738 -0.693 0.000 1.570 66 Q HN 0.922 nan 8.270 nan 0.000 0.701 67 N N -2.118 116.531 118.700 -0.086 0.000 2.113 67 N HA 0.085 4.826 4.740 0.003 0.000 0.223 67 N C -0.420 175.097 175.510 0.012 0.000 1.310 67 N CA 0.250 53.279 53.050 -0.035 0.000 0.896 67 N CB 1.000 39.472 38.487 -0.026 0.000 1.097 67 N HN -0.045 nan 8.380 nan 0.000 0.507 68 T N 0.149 114.724 114.554 0.034 0.000 2.829 68 T HA 0.294 4.645 4.350 0.003 0.000 0.280 68 T C -0.451 174.308 174.700 0.098 0.000 0.999 68 T CA -0.624 61.521 62.100 0.076 0.000 0.983 68 T CB 1.925 70.844 68.868 0.085 0.000 0.968 68 T HN 0.052 nan 8.240 nan 0.000 0.446 69 D N 0.953 121.437 120.400 0.141 0.000 2.366 69 D HA 0.179 4.821 4.640 0.003 0.000 0.205 69 D C -0.171 176.293 176.300 0.273 0.000 1.022 69 D CA 0.542 54.647 54.000 0.176 0.000 0.868 69 D CB 0.675 41.583 40.800 0.180 0.000 0.953 69 D HN 0.337 nan 8.370 nan 0.000 0.514 70 F N 0.491 120.503 119.950 0.104 0.000 2.688 70 F HA 0.386 4.914 4.527 0.002 0.000 0.308 70 F C -1.812 174.072 175.800 0.141 0.000 1.117 70 F CA -0.864 57.211 58.000 0.125 0.000 0.976 70 F CB 1.640 40.700 39.000 0.100 0.000 1.291 70 F HN -0.368 nan 8.300 nan 0.000 0.439 71 I N 5.466 126.119 120.570 0.138 0.000 2.569 71 I HA 0.507 4.678 4.170 0.003 0.000 0.296 71 I C -1.022 175.317 176.117 0.371 0.000 1.028 71 I CA -0.755 60.687 61.300 0.236 0.000 1.082 71 I CB 2.188 40.254 38.000 0.110 0.000 1.264 71 I HN 0.372 nan 8.210 nan 0.000 0.429 72 I N 6.901 127.677 120.570 0.343 0.000 2.389 72 I HA 0.492 4.664 4.170 0.003 0.000 0.288 72 I C -0.782 175.496 176.117 0.268 0.000 0.999 72 I CA -0.463 61.044 61.300 0.345 0.000 1.129 72 I CB 1.956 40.157 38.000 0.335 0.000 1.288 72 I HN 0.411 nan 8.210 nan 0.000 0.444 73 I N 6.533 127.243 120.570 0.233 0.000 2.569 73 I HA 0.410 4.582 4.170 0.003 0.000 0.290 73 I C -1.344 174.836 176.117 0.105 0.000 1.088 73 I CA -0.471 60.926 61.300 0.161 0.000 1.047 73 I CB 1.952 39.986 38.000 0.058 0.000 1.237 73 I HN 0.497 nan 8.210 nan 0.000 0.421 74 N N 9.278 128.058 118.700 0.133 0.000 2.626 74 N HA 0.417 5.159 4.740 0.003 0.000 0.242 74 N C -2.205 173.362 175.510 0.096 0.000 1.005 74 N CA -2.428 50.655 53.050 0.055 0.000 0.905 74 N CB 1.640 40.225 38.487 0.163 0.000 1.128 74 N HN 0.358 nan 8.380 nan 0.000 0.512 75 P HA 0.117 nan 4.420 nan 0.000 0.245 75 P C 0.843 178.206 177.300 0.105 0.000 1.212 75 P CA 0.524 63.706 63.100 0.137 0.000 0.774 75 P CB 0.074 31.868 31.700 0.158 0.000 0.999 76 G N 1.160 110.022 108.800 0.103 0.000 2.566 76 G HA2 -0.352 3.609 3.960 0.003 0.000 0.280 76 G HA3 -0.352 3.609 3.960 0.003 0.000 0.280 76 G C 1.193 176.096 174.900 0.005 0.000 1.225 76 G CA 0.502 45.627 45.100 0.041 0.000 0.966 76 G HN 0.340 nan 8.290 nan 0.000 0.560 77 A N -1.444 121.343 122.820 -0.054 0.000 2.024 77 A HA 0.222 4.543 4.320 0.003 0.000 0.220 77 A C 2.147 179.802 177.584 0.120 0.000 1.164 77 A CA 2.494 54.568 52.037 0.061 0.000 0.643 77 A CB -0.459 18.547 19.000 0.010 0.000 0.806 77 A HN 0.894 nan 8.150 nan 0.000 0.451 78 F N 0.878 120.861 119.950 0.055 0.000 2.494 78 F HA -0.076 4.452 4.527 0.002 0.000 0.298 78 F C 2.440 178.263 175.800 0.039 0.000 1.106 78 F CA 1.021 59.055 58.000 0.057 0.000 1.452 78 F CB -1.571 37.455 39.000 0.043 0.000 1.085 78 F HN 0.155 nan 8.300 nan 0.000 0.569 79 T N -1.251 113.345 114.554 0.071 0.000 2.720 79 T HA -0.194 4.157 4.350 0.003 0.000 0.268 79 T C 1.617 176.284 174.700 -0.055 0.000 1.037 79 T CA 1.735 63.791 62.100 -0.074 0.000 1.144 79 T CB -0.295 68.366 68.868 -0.345 0.000 0.864 79 T HN 0.376 nan 8.240 nan 0.000 0.444 80 H N 0.161 119.412 119.070 0.302 0.000 2.563 80 H HA 0.204 4.761 4.556 0.003 0.000 0.264 80 H C 2.357 177.937 175.328 0.420 0.000 0.957 80 H CA 1.487 57.724 56.048 0.314 0.000 1.173 80 H CB -0.017 29.911 29.762 0.276 0.000 1.420 80 H HN 0.548 nan 8.280 nan 0.000 0.551 81 T N -3.375 111.482 114.554 0.506 0.000 2.954 81 T HA 0.106 4.457 4.350 0.003 0.000 0.252 81 T C 1.004 175.839 174.700 0.226 0.000 0.983 81 T CA -0.191 62.162 62.100 0.421 0.000 0.941 81 T CB -0.002 69.055 68.868 0.315 0.000 1.141 81 T HN 0.022 nan 8.240 nan 0.000 0.500 82 S N 1.586 117.395 115.700 0.182 0.000 2.473 82 S HA 0.430 4.901 4.470 0.003 0.000 0.312 82 S C 1.110 175.586 174.600 -0.207 0.000 1.087 82 S CA -0.583 57.559 58.200 -0.097 0.000 1.077 82 S CB 0.216 63.291 63.200 -0.207 0.000 1.065 82 S HN 0.274 nan 8.310 nan 0.000 0.510 83 V N 5.189 124.841 119.914 -0.437 0.000 2.667 83 V HA -0.076 4.046 4.120 0.003 0.000 0.252 83 V C 2.594 178.551 176.094 -0.229 0.000 1.065 83 V CA 1.871 63.892 62.300 -0.465 0.000 1.083 83 V CB -0.988 30.522 31.823 -0.521 0.000 0.692 83 V HN 0.876 nan 8.190 nan 0.000 0.468 84 A N 0.104 122.796 122.820 -0.214 0.000 1.933 84 A HA -0.152 4.170 4.320 0.003 0.000 0.218 84 A C 2.167 179.661 177.584 -0.150 0.000 1.175 84 A CA 1.727 53.663 52.037 -0.167 0.000 0.628 84 A CB -0.448 18.441 19.000 -0.185 0.000 0.814 84 A HN 0.501 nan 8.150 nan 0.000 0.444 85 I N -1.083 119.388 120.570 -0.166 0.000 2.353 85 I HA -0.193 3.978 4.170 0.003 0.000 0.248 85 I C 2.669 178.718 176.117 -0.114 0.000 1.119 85 I CA 1.231 62.447 61.300 -0.140 0.000 1.417 85 I CB -0.277 37.651 38.000 -0.120 0.000 1.078 85 I HN 0.395 nan 8.210 nan 0.000 0.421 86 R N 1.197 121.653 120.500 -0.073 0.000 2.083 86 R HA -0.224 4.117 4.340 0.003 0.000 0.237 86 R C 1.656 177.939 176.300 -0.027 0.000 1.137 86 R CA 2.249 58.336 56.100 -0.021 0.000 0.951 86 R CB -0.280 30.050 30.300 0.050 0.000 0.851 86 R HN 0.264 nan 8.270 nan 0.000 0.434 87 D N 0.222 120.597 120.400 -0.042 0.000 2.219 87 D HA -0.078 4.564 4.640 0.003 0.000 0.205 87 D C 1.667 177.955 176.300 -0.020 0.000 0.970 87 D CA 1.278 55.261 54.000 -0.028 0.000 0.851 87 D CB -0.118 40.657 40.800 -0.041 0.000 0.943 87 D HN 0.422 nan 8.370 nan 0.000 0.488 88 A N 0.461 123.264 122.820 -0.028 0.000 1.898 88 A HA -0.074 4.247 4.320 0.003 0.000 0.216 88 A C 2.316 179.894 177.584 -0.011 0.000 1.181 88 A CA 0.719 52.768 52.037 0.020 0.000 0.620 88 A CB -0.670 18.289 19.000 -0.068 0.000 0.819 88 A HN 0.192 nan 8.150 nan 0.000 0.442 89 L N -0.612 120.564 121.223 -0.079 0.000 2.093 89 L HA -0.143 4.198 4.340 0.003 0.000 0.208 89 L C 2.486 179.360 176.870 0.006 0.000 1.085 89 L CA 0.888 55.666 54.840 -0.104 0.000 0.755 89 L CB -0.457 41.397 42.059 -0.343 0.000 0.904 89 L HN 0.363 nan 8.230 nan 0.000 0.435 90 L N -0.602 120.635 121.223 0.023 0.000 2.093 90 L HA -0.136 4.206 4.340 0.003 0.000 0.208 90 L C 2.821 179.694 176.870 0.004 0.000 1.085 90 L CA 0.922 55.790 54.840 0.047 0.000 0.755 90 L CB -0.644 41.442 42.059 0.045 0.000 0.904 90 L HN 0.224 nan 8.230 nan 0.000 0.435 91 A N 0.032 122.829 122.820 -0.038 0.000 1.969 91 A HA -0.125 4.197 4.320 0.003 0.000 0.218 91 A C 2.117 179.585 177.584 -0.193 0.000 1.169 91 A CA 1.706 53.671 52.037 -0.120 0.000 0.635 91 A CB -0.620 18.284 19.000 -0.160 0.000 0.810 91 A HN 0.339 nan 8.150 nan 0.000 0.445 92 V N -4.365 115.488 119.914 -0.102 0.000 3.608 92 V HA 0.176 4.298 4.120 0.003 0.000 0.269 92 V C 0.797 177.002 176.094 0.186 0.000 1.245 92 V CA 0.654 62.944 62.300 -0.018 0.000 1.138 92 V CB -0.879 31.009 31.823 0.108 0.000 0.841 92 V HN 0.518 nan 8.190 nan 0.000 0.451 93 S N 0.675 116.441 115.700 0.110 0.000 3.614 93 S HA -0.167 4.305 4.470 0.003 0.000 0.360 93 S C 0.013 174.685 174.600 0.121 0.000 1.023 93 S CA 1.109 59.382 58.200 0.122 0.000 1.114 93 S CB -1.852 61.431 63.200 0.138 0.000 0.907 93 S HN 0.751 nan 8.310 nan 0.000 0.470 94 I N 2.480 123.117 120.570 0.111 0.000 2.362 94 I HA 0.337 4.508 4.170 0.003 0.000 0.289 94 I C -1.740 174.388 176.117 0.019 0.000 0.994 94 I CA -2.379 58.962 61.300 0.067 0.000 1.158 94 I CB 1.477 39.523 38.000 0.076 0.000 1.315 94 I HN -0.027 nan 8.210 nan 0.000 0.451 95 P HA 0.147 nan 4.420 nan 0.000 0.269 95 P C -1.121 175.789 177.300 -0.649 0.000 1.209 95 P CA 0.254 63.156 63.100 -0.331 0.000 0.776 95 P CB 0.508 32.007 31.700 -0.335 0.000 0.876 96 F N 0.264 119.876 119.950 -0.564 0.000 2.645 96 F HA 0.717 5.246 4.527 0.003 0.000 0.310 96 F C -1.378 174.360 175.800 -0.103 0.000 1.102 96 F CA -1.523 56.224 58.000 -0.422 0.000 0.952 96 F CB 1.051 39.951 39.000 -0.167 0.000 1.326 96 F HN 0.073 nan 8.300 nan 0.000 0.456 97 I N 1.612 122.328 120.570 0.244 0.000 2.474 97 I HA 0.329 4.501 4.170 0.003 0.000 0.294 97 I C -0.786 175.476 176.117 0.241 0.000 1.005 97 I CA -0.708 60.689 61.300 0.162 0.000 1.113 97 I CB 2.057 40.208 38.000 0.251 0.000 1.289 97 I HN 0.780 nan 8.210 nan 0.000 0.436 98 E N 5.784 126.059 120.200 0.124 0.000 2.197 98 E HA 0.544 4.895 4.350 0.003 0.000 0.281 98 E C -1.652 174.862 176.600 -0.142 0.000 0.995 98 E CA -0.526 55.908 56.400 0.057 0.000 0.808 98 E CB 1.636 31.388 29.700 0.087 0.000 1.093 98 E HN 0.336 nan 8.360 nan 0.000 0.394 99 V N 5.015 124.760 119.914 -0.282 0.000 2.656 99 V HA 0.353 4.475 4.120 0.003 0.000 0.307 99 V C -0.788 174.960 176.094 -0.576 0.000 1.051 99 V CA -0.848 61.226 62.300 -0.377 0.000 0.893 99 V CB 1.874 33.452 31.823 -0.409 0.000 0.999 99 V HN 0.704 nan 8.190 nan 0.000 0.426 100 H N 4.560 123.555 119.070 -0.125 0.000 2.689 100 H HA 0.464 5.022 4.556 0.002 0.000 0.346 100 H C 0.467 175.728 175.328 -0.112 0.000 1.037 100 H CA -0.587 55.407 56.048 -0.091 0.000 1.234 100 H CB 2.366 32.095 29.762 -0.054 0.000 1.572 100 H HN 0.460 nan 8.280 nan 0.000 0.524 101 L N 1.351 122.586 121.223 0.021 0.000 2.027 101 L HA -0.103 4.239 4.340 0.003 0.000 0.206 101 L C 1.288 178.172 176.870 0.023 0.000 1.074 101 L CA 1.120 55.958 54.840 -0.003 0.000 0.745 101 L CB -0.184 41.896 42.059 0.035 0.000 0.898 101 L HN 0.438 nan 8.230 nan 0.000 0.433 102 S N -0.691 115.031 115.700 0.037 0.000 2.693 102 S HA 0.172 4.643 4.470 0.003 0.000 0.276 102 S C 0.062 174.664 174.600 0.003 0.000 1.192 102 S CA -0.808 57.401 58.200 0.015 0.000 0.994 102 S CB 1.273 64.476 63.200 0.004 0.000 1.012 102 S HN 0.142 nan 8.310 nan 0.000 0.550 103 N N 1.416 120.108 118.700 -0.013 0.000 2.482 103 N HA 0.086 4.828 4.740 0.003 0.000 0.242 103 N C 1.296 176.743 175.510 -0.105 0.000 1.100 103 N CA -0.266 52.767 53.050 -0.029 0.000 0.946 103 N CB 0.594 39.086 38.487 0.007 0.000 1.227 103 N HN 0.666 nan 8.380 nan 0.000 0.508 104 V N 2.034 121.810 119.914 -0.231 0.000 2.469 104 V HA -0.195 3.926 4.120 0.003 0.000 0.251 104 V C 1.636 177.553 176.094 -0.295 0.000 1.064 104 V CA 1.381 63.500 62.300 -0.302 0.000 1.066 104 V CB -0.810 30.755 31.823 -0.430 0.000 0.667 104 V HN 0.610 nan 8.190 nan 0.000 0.461 105 H N 1.079 120.057 119.070 -0.154 0.000 2.524 105 H HA 0.274 4.832 4.556 0.003 0.000 0.282 105 H C 2.219 177.386 175.328 -0.269 0.000 1.016 105 H CA 1.447 57.266 56.048 -0.382 0.000 1.270 105 H CB -0.064 29.515 29.762 -0.306 0.000 1.394 105 H HN 0.631 nan 8.280 nan 0.000 0.568 106 A N 0.913 123.719 122.820 -0.024 0.000 2.275 106 A HA 0.108 4.429 4.320 0.003 0.000 0.212 106 A C 1.461 179.052 177.584 0.012 0.000 1.201 106 A CA -0.192 51.845 52.037 0.001 0.000 0.843 106 A CB 0.196 19.193 19.000 -0.005 0.000 0.873 106 A HN 0.177 nan 8.150 nan 0.000 0.492 107 R N -0.109 120.401 120.500 0.016 0.000 2.751 107 R HA 0.446 4.788 4.340 0.003 0.000 0.217 107 R C -0.578 175.648 176.300 -0.124 0.000 1.436 107 R CA -0.900 55.157 56.100 -0.071 0.000 1.006 107 R CB -0.009 30.201 30.300 -0.150 0.000 2.065 107 R HN 0.198 nan 8.270 nan 0.000 0.525 108 E N 1.466 121.429 120.200 -0.395 0.000 2.437 108 E HA -0.029 4.323 4.350 0.003 0.000 0.263 108 E C -1.847 174.223 176.600 -0.883 0.000 1.030 108 E CA -0.776 55.259 56.400 -0.608 0.000 0.934 108 E CB 0.205 29.339 29.700 -0.944 0.000 0.943 108 E HN 0.252 nan 8.360 nan 0.000 0.444 109 P HA -0.194 nan 4.420 nan 0.000 0.217 109 P C 0.716 177.599 177.300 -0.694 0.000 1.148 109 P CA 1.112 63.603 63.100 -1.015 0.000 0.828 109 P CB -0.025 31.435 31.700 -0.400 0.000 0.783 110 F N -1.052 118.674 119.950 -0.373 0.000 2.546 110 F HA 0.037 4.565 4.527 0.003 0.000 0.298 110 F C 1.561 177.126 175.800 -0.393 0.000 1.120 110 F CA 0.605 58.443 58.000 -0.271 0.000 1.456 110 F CB -1.188 37.701 39.000 -0.185 0.000 1.088 110 F HN -0.214 nan 8.300 nan 0.000 0.572 111 R N -0.585 119.472 120.500 -0.739 0.000 2.317 111 R HA 0.047 4.389 4.340 0.003 0.000 0.208 111 R C 0.942 177.145 176.300 -0.161 0.000 0.914 111 R CA 0.141 55.720 56.100 -0.869 0.000 1.060 111 R CB -0.418 29.446 30.300 -0.727 0.000 1.015 111 R HN 0.347 nan 8.270 nan 0.000 0.498 112 H N -0.904 118.065 119.070 -0.170 0.000 2.547 112 H HA 0.043 4.601 4.556 0.002 0.000 0.272 112 H C 0.240 175.625 175.328 0.096 0.000 0.989 112 H CA 0.533 56.577 56.048 -0.007 0.000 1.214 112 H CB -0.199 29.586 29.762 0.039 0.000 1.389 112 H HN 0.116 nan 8.280 nan 0.000 0.577 113 H N 0.152 119.313 119.070 0.150 0.000 2.469 113 H HA 0.462 5.019 4.556 0.002 0.000 0.342 113 H C -0.705 174.701 175.328 0.129 0.000 1.115 113 H CA -0.334 55.769 56.048 0.091 0.000 1.204 113 H CB 1.752 31.507 29.762 -0.011 0.000 1.492 113 H HN 0.089 nan 8.280 nan 0.000 0.499 114 S N 4.136 119.498 115.700 -0.563 0.000 2.521 114 S HA 0.243 4.715 4.470 0.003 0.000 0.295 114 S C -0.472 173.874 174.600 -0.423 0.000 1.098 114 S CA -0.584 57.447 58.200 -0.282 0.000 0.999 114 S CB 0.615 63.786 63.200 -0.049 0.000 1.034 114 S HN 0.579 nan 8.310 nan 0.000 0.483 115 Y N 3.853 124.166 120.300 0.021 0.000 2.490 115 Y HA 0.360 4.912 4.550 0.003 0.000 0.281 115 Y C 1.236 177.188 175.900 0.087 0.000 1.174 115 Y CA 0.356 58.514 58.100 0.097 0.000 1.295 115 Y CB 0.109 38.664 38.460 0.158 0.000 1.062 115 Y HN 0.576 nan 8.280 nan 0.000 0.522 116 L N -2.969 118.381 121.223 0.211 0.000 2.653 116 L HA 0.019 4.360 4.340 0.003 0.000 0.230 116 L C 2.115 179.136 176.870 0.250 0.000 1.055 116 L CA 0.289 55.298 54.840 0.282 0.000 0.880 116 L CB -0.259 41.978 42.059 0.298 0.000 1.195 116 L HN -0.101 nan 8.230 nan 0.000 0.492 117 S N 1.126 116.905 115.700 0.131 0.000 2.380 117 S HA -0.222 4.249 4.470 0.003 0.000 0.229 117 S C 1.512 176.123 174.600 0.017 0.000 1.043 117 S CA 2.078 60.316 58.200 0.064 0.000 1.038 117 S CB -0.419 62.803 63.200 0.037 0.000 0.872 117 S HN 0.611 nan 8.310 nan 0.000 0.456 118 D N 1.333 121.749 120.400 0.026 0.000 2.310 118 D HA -0.076 4.565 4.640 0.003 0.000 0.212 118 D C 1.512 177.820 176.300 0.013 0.000 0.965 118 D CA 1.179 55.188 54.000 0.015 0.000 0.879 118 D CB -0.344 40.474 40.800 0.030 0.000 0.921 118 D HN 0.528 nan 8.370 nan 0.000 0.510 119 V N -3.573 116.366 119.914 0.042 0.000 3.528 119 V HA 0.610 4.732 4.120 0.003 0.000 0.294 119 V C 0.948 176.917 176.094 -0.209 0.000 1.404 119 V CA -0.368 61.945 62.300 0.021 0.000 1.065 119 V CB -0.345 31.570 31.823 0.153 0.000 0.904 119 V HN 0.274 nan 8.190 nan 0.000 0.435 120 A N 0.988 123.577 122.820 -0.384 0.000 2.304 120 A HA 0.607 4.929 4.320 0.003 0.000 0.271 120 A C 1.274 178.536 177.584 -0.536 0.000 1.091 120 A CA 0.182 51.629 52.037 -0.983 0.000 0.812 120 A CB 1.050 19.682 19.000 -0.614 0.000 1.056 120 A HN 0.268 nan 8.150 nan 0.000 0.489 121 K N 0.548 120.630 120.400 -0.531 0.000 2.057 121 K HA 0.117 4.439 4.320 0.003 0.000 0.206 121 K C 0.717 177.194 176.600 -0.206 0.000 1.050 121 K CA 1.857 58.009 56.287 -0.226 0.000 0.935 121 K CB -0.238 32.237 32.500 -0.042 0.000 0.715 121 K HN 1.045 nan 8.250 nan 0.000 0.439 122 G N -1.850 106.807 108.800 -0.239 0.000 2.608 122 G HA2 0.532 4.493 3.960 0.003 0.000 0.291 122 G HA3 0.532 4.493 3.960 0.003 0.000 0.291 122 G C -1.856 172.955 174.900 -0.147 0.000 1.425 122 G CA -0.541 44.433 45.100 -0.210 0.000 0.787 122 G HN -0.044 nan 8.290 nan 0.000 0.484 123 V N 0.254 120.107 119.914 -0.102 0.000 2.760 123 V HA 0.602 4.723 4.120 0.003 0.000 0.309 123 V C -0.658 175.418 176.094 -0.030 0.000 1.077 123 V CA -0.566 61.708 62.300 -0.043 0.000 0.910 123 V CB 1.875 33.710 31.823 0.019 0.000 1.008 123 V HN 0.688 nan 8.190 nan 0.000 0.424 124 I N 3.207 123.761 120.570 -0.025 0.000 2.447 124 I HA 0.593 4.764 4.170 0.003 0.000 0.287 124 I C -0.925 175.202 176.117 0.017 0.000 1.023 124 I CA -0.166 61.132 61.300 -0.002 0.000 1.083 124 I CB 1.754 39.758 38.000 0.006 0.000 1.245 124 I HN 0.556 nan 8.210 nan 0.000 0.434 125 C N 3.896 123.235 119.300 0.064 0.000 2.482 125 C HA 0.752 5.214 4.460 0.003 0.000 0.317 125 C C 1.056 176.085 174.990 0.066 0.000 1.197 125 C CA -0.177 58.897 59.018 0.093 0.000 1.432 125 C CB 0.777 28.608 27.740 0.151 0.000 2.062 125 C HN 1.118 nan 8.230 nan 0.000 0.471 126 G N 1.824 110.653 108.800 0.049 0.000 2.175 126 G HA2 -0.202 3.759 3.960 0.003 0.000 0.244 126 G HA3 -0.202 3.759 3.960 0.003 0.000 0.244 126 G C 0.258 175.180 174.900 0.036 0.000 0.982 126 G CA 0.283 45.404 45.100 0.036 0.000 0.641 126 G HN 0.728 nan 8.290 nan 0.000 0.527 127 L N 0.981 122.228 121.223 0.040 0.000 2.685 127 L HA 0.466 4.807 4.340 0.003 0.000 0.233 127 L C 1.837 178.722 176.870 0.025 0.000 1.173 127 L CA 0.224 55.100 54.840 0.060 0.000 0.961 127 L CB -0.580 41.563 42.059 0.140 0.000 1.217 127 L HN 0.922 nan 8.230 nan 0.000 0.478 128 G N 0.905 109.706 108.800 0.002 0.000 2.601 128 G HA2 -0.373 3.589 3.960 0.003 0.000 0.261 128 G HA3 -0.373 3.589 3.960 0.003 0.000 0.261 128 G C 0.862 175.747 174.900 -0.024 0.000 1.289 128 G CA 0.124 45.223 45.100 -0.001 0.000 0.920 128 G HN 0.280 nan 8.290 nan 0.000 0.571 129 A N -0.645 122.194 122.820 0.032 0.000 2.070 129 A HA 0.023 4.345 4.320 0.003 0.000 0.220 129 A C 2.230 179.841 177.584 0.045 0.000 1.159 129 A CA 2.345 54.462 52.037 0.133 0.000 0.656 129 A CB -0.414 18.653 19.000 0.112 0.000 0.800 129 A HN 0.707 nan 8.150 nan 0.000 0.453 130 K N -0.611 119.737 120.400 -0.088 0.000 2.280 130 K HA -0.110 4.212 4.320 0.003 0.000 0.202 130 K C 2.001 178.313 176.600 -0.478 0.000 1.047 130 K CA 0.823 56.930 56.287 -0.299 0.000 0.942 130 K CB -0.372 31.962 32.500 -0.277 0.000 0.739 130 K HN 0.499 nan 8.250 nan 0.000 0.457 131 G N 0.442 109.111 108.800 -0.217 0.000 2.450 131 G HA2 -0.249 3.712 3.960 0.003 0.000 0.220 131 G HA3 -0.249 3.712 3.960 0.003 0.000 0.220 131 G C 1.089 175.899 174.900 -0.149 0.000 1.130 131 G CA 0.760 45.778 45.100 -0.136 0.000 0.760 131 G HN 0.240 nan 8.290 nan 0.000 0.557 132 Y N 1.251 121.518 120.300 -0.055 0.000 2.242 132 Y HA -0.021 4.531 4.550 0.003 0.000 0.291 132 Y C 2.623 178.504 175.900 -0.032 0.000 1.137 132 Y CA 1.095 59.189 58.100 -0.009 0.000 1.181 132 Y CB -0.190 38.276 38.460 0.009 0.000 0.989 132 Y HN 0.128 nan 8.280 nan 0.000 0.527 133 D N -0.884 119.533 120.400 0.028 0.000 2.104 133 D HA -0.201 4.441 4.640 0.003 0.000 0.194 133 D C 1.947 178.236 176.300 -0.018 0.000 0.994 133 D CA 1.609 55.580 54.000 -0.048 0.000 0.830 133 D CB -0.628 40.066 40.800 -0.177 0.000 0.959 133 D HN 0.308 nan 8.370 nan 0.000 0.452 134 Y N 1.116 121.465 120.300 0.081 0.000 2.224 134 Y HA 0.004 4.556 4.550 0.003 0.000 0.289 134 Y C 2.486 178.431 175.900 0.075 0.000 1.146 134 Y CA 0.402 58.538 58.100 0.061 0.000 1.182 134 Y CB -1.122 37.358 38.460 0.032 0.000 0.983 134 Y HN -0.074 nan 8.280 nan 0.000 0.524 135 A N -0.143 122.800 122.820 0.205 0.000 1.933 135 A HA -0.151 4.171 4.320 0.003 0.000 0.218 135 A C 2.245 179.906 177.584 0.129 0.000 1.175 135 A CA 1.586 53.727 52.037 0.174 0.000 0.628 135 A CB -1.002 18.101 19.000 0.172 0.000 0.814 135 A HN 0.399 nan 8.150 nan 0.000 0.444 136 L N 0.409 121.689 121.223 0.095 0.000 2.056 136 L HA -0.134 4.208 4.340 0.003 0.000 0.207 136 L C 2.026 178.859 176.870 -0.061 0.000 1.078 136 L CA 2.613 57.456 54.840 0.005 0.000 0.749 136 L CB -0.633 41.429 42.059 0.006 0.000 0.901 136 L HN 0.555 nan 8.230 nan 0.000 0.433 137 D N -1.178 119.232 120.400 0.016 0.000 2.117 137 D HA -0.289 4.352 4.640 0.003 0.000 0.197 137 D C 2.109 178.376 176.300 -0.056 0.000 0.987 137 D CA 1.356 55.352 54.000 -0.007 0.000 0.829 137 D CB -0.121 40.733 40.800 0.090 0.000 0.961 137 D HN 0.410 nan 8.370 nan 0.000 0.460 138 F N 1.437 121.315 119.950 -0.120 0.000 2.146 138 F HA -0.037 4.491 4.527 0.002 0.000 0.298 138 F C 2.397 177.965 175.800 -0.387 0.000 1.096 138 F CA 1.536 59.431 58.000 -0.175 0.000 1.275 138 F CB -0.372 38.568 39.000 -0.100 0.000 1.008 138 F HN 0.003 nan 8.300 nan 0.000 0.480 139 A N 0.701 123.260 122.820 -0.435 0.000 1.883 139 A HA -0.213 4.108 4.320 0.003 0.000 0.217 139 A C 2.282 179.438 177.584 -0.715 0.000 1.186 139 A CA 2.156 53.568 52.037 -1.043 0.000 0.624 139 A CB -1.273 17.236 19.000 -0.819 0.000 0.822 139 A HN 0.482 nan 8.150 nan 0.000 0.444 140 I N 0.611 120.846 120.570 -0.558 0.000 2.226 140 I HA -0.261 3.910 4.170 0.003 0.000 0.245 140 I C 2.901 178.767 176.117 -0.418 0.000 1.100 140 I CA 1.605 62.529 61.300 -0.627 0.000 1.374 140 I CB -0.250 37.376 38.000 -0.623 0.000 1.057 140 I HN 0.552 nan 8.210 nan 0.000 0.413 141 S N 0.226 115.685 115.700 -0.403 0.000 2.399 141 S HA -0.168 4.303 4.470 0.003 0.000 0.231 141 S C 1.848 176.231 174.600 -0.362 0.000 1.022 141 S CA 0.919 58.906 58.200 -0.355 0.000 0.983 141 S CB -0.277 62.667 63.200 -0.427 0.000 0.803 141 S HN 0.383 nan 8.310 nan 0.000 0.480 142 E N 1.619 121.538 120.200 -0.469 0.000 2.072 142 E HA 0.081 4.433 4.350 0.003 0.000 0.190 142 E C 2.164 178.696 176.600 -0.113 0.000 0.982 142 E CA 0.825 57.053 56.400 -0.288 0.000 0.803 142 E CB -0.436 29.131 29.700 -0.223 0.000 0.755 142 E HN 0.572 nan 8.360 nan 0.000 0.453 143 L N 0.619 121.768 121.223 -0.122 0.000 2.201 143 L HA -0.154 4.188 4.340 0.003 0.000 0.212 143 L C 2.493 179.396 176.870 0.054 0.000 1.105 143 L CA 0.899 55.750 54.840 0.019 0.000 0.775 143 L CB -0.331 41.765 42.059 0.062 0.000 0.913 143 L HN 0.108 nan 8.230 nan 0.000 0.440 144 Q N 0.279 120.082 119.800 0.006 0.000 2.123 144 Q HA -0.137 4.204 4.340 0.003 0.000 0.199 144 Q C 1.555 177.557 176.000 0.003 0.000 0.966 144 Q CA 1.013 56.836 55.803 0.033 0.000 0.845 144 Q CB 0.074 28.815 28.738 0.004 0.000 0.907 144 Q HN 0.407 nan 8.270 nan 0.000 0.439 145 K N 0.915 121.297 120.400 -0.030 0.000 2.611 145 K HA 0.036 4.358 4.320 0.003 0.000 0.193 145 K C 0.675 177.276 176.600 0.002 0.000 1.026 145 K CA 0.274 56.548 56.287 -0.023 0.000 1.063 145 K CB -0.347 32.126 32.500 -0.045 0.000 0.839 145 K HN 0.335 nan 8.250 nan 0.000 0.505 146 I N 0.000 120.580 120.570 0.017 0.000 2.984 146 I HA 0.000 4.172 4.170 0.003 0.000 0.288 146 I CA 0.000 61.316 61.300 0.027 0.000 1.566 146 I CB 0.000 38.026 38.000 0.043 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494