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_D DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKREP HIYGSQTLSD IEQHLQQSAQ AQGYELDYFQ DATA SEQUENCE ANGEESLINR IHQAFQNTDF IIINPGAFTH TSVAIRDALL AVSIPFIEVH DATA SEQUENCE LSNVHAREPF RHHSYLSDVA KGVICGLGAK GYDYALDFAI SELQKIQLGE DATA SEQUENCE MM 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 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 K N 3.258 123.738 120.400 0.133 0.000 2.237 2 K HA 0.398 4.717 4.320 -0.001 0.000 0.270 2 K C -0.866 175.867 176.600 0.222 0.000 1.015 2 K CA -0.140 56.269 56.287 0.204 0.000 0.949 2 K CB 1.324 34.009 32.500 0.309 0.000 0.976 2 K HN 0.612 nan 8.250 nan 0.000 0.472 3 K N 2.396 122.890 120.400 0.156 0.000 2.371 3 K HA 0.465 4.785 4.320 -0.001 0.000 0.251 3 K C -0.922 175.759 176.600 0.136 0.000 0.934 3 K CA -0.582 55.787 56.287 0.136 0.000 0.798 3 K CB 1.120 33.676 32.500 0.093 0.000 1.204 3 K HN 0.453 nan 8.250 nan 0.000 0.427 4 I N 4.036 124.686 120.570 0.133 0.000 2.474 4 I HA 0.329 4.499 4.170 -0.001 0.000 0.294 4 I C -1.028 175.180 176.117 0.152 0.000 1.005 4 I CA -1.271 60.123 61.300 0.158 0.000 1.113 4 I CB 1.794 39.869 38.000 0.124 0.000 1.289 4 I HN 0.465 nan 8.210 nan 0.000 0.436 5 L N 7.210 128.535 121.223 0.171 0.000 2.305 5 L HA 0.551 4.891 4.340 -0.001 0.000 0.284 5 L C -1.222 175.760 176.870 0.187 0.000 1.013 5 L CA -0.509 54.423 54.840 0.153 0.000 0.819 5 L CB 1.498 43.625 42.059 0.114 0.000 1.227 5 L HN 0.495 nan 8.230 nan 0.000 0.417 6 L N 6.284 127.630 121.223 0.205 0.000 2.264 6 L HA 0.596 4.936 4.340 -0.001 0.000 0.289 6 L C -1.415 175.591 176.870 0.227 0.000 1.044 6 L CA 0.073 55.043 54.840 0.218 0.000 0.807 6 L CB 0.872 43.050 42.059 0.199 0.000 1.192 6 L HN 0.627 nan 8.230 nan 0.000 0.425 7 L N 5.693 127.040 121.223 0.206 0.000 2.362 7 L HA 0.581 4.920 4.340 -0.001 0.000 0.275 7 L C -0.511 176.459 176.870 0.167 0.000 0.998 7 L CA -0.531 54.432 54.840 0.205 0.000 0.820 7 L CB 1.709 43.869 42.059 0.170 0.000 1.270 7 L HN 0.629 nan 8.230 nan 0.000 0.415 8 N N 1.376 120.154 118.700 0.129 0.000 2.258 8 N HA 0.466 5.206 4.740 -0.001 0.000 0.299 8 N C -0.203 175.338 175.510 0.050 0.000 1.047 8 N CA -0.254 52.845 53.050 0.081 0.000 0.814 8 N CB 2.783 41.286 38.487 0.028 0.000 1.413 8 N HN 0.753 nan 8.380 nan 0.000 0.478 9 G N 1.185 110.012 108.800 0.045 0.000 2.509 9 G HA2 0.365 4.325 3.960 -0.001 0.000 0.269 9 G HA3 0.365 4.325 3.960 -0.001 0.000 0.269 9 G C -2.505 172.344 174.900 -0.085 0.000 1.416 9 G CA -0.888 44.223 45.100 0.019 0.000 1.052 9 G HN 0.299 nan 8.290 nan 0.000 0.542 10 P HA -0.027 nan 4.420 nan 0.000 0.264 10 P C -0.235 176.973 177.300 -0.154 0.000 1.183 10 P CA 0.442 63.386 63.100 -0.259 0.000 0.763 10 P CB 0.629 31.995 31.700 -0.556 0.000 0.807 11 N N 0.209 118.850 118.700 -0.099 0.000 2.955 11 N HA -0.152 4.588 4.740 -0.001 0.000 0.230 11 N C 0.963 176.452 175.510 -0.035 0.000 0.891 11 N CA 0.633 53.650 53.050 -0.054 0.000 1.002 11 N CB -1.402 37.061 38.487 -0.040 0.000 1.063 11 N HN 0.383 nan 8.380 nan 0.000 0.601 12 L N 2.249 123.446 121.223 -0.043 0.000 2.362 12 L HA -0.047 4.292 4.340 -0.001 0.000 0.219 12 L C 2.132 178.972 176.870 -0.051 0.000 1.134 12 L CA 1.569 56.388 54.840 -0.036 0.000 0.807 12 L CB -0.925 41.117 42.059 -0.028 0.000 0.927 12 L HN 0.430 nan 8.230 nan 0.000 0.447 13 N N -0.946 117.720 118.700 -0.056 0.000 2.512 13 N HA -0.188 4.551 4.740 -0.001 0.000 0.183 13 N C 1.301 176.789 175.510 -0.037 0.000 1.073 13 N CA 0.677 53.693 53.050 -0.057 0.000 0.911 13 N CB -0.085 38.366 38.487 -0.061 0.000 0.964 13 N HN 0.249 nan 8.380 nan 0.000 0.447 14 M N 0.681 120.268 119.600 -0.022 0.000 2.561 14 M HA 0.235 4.714 4.480 -0.001 0.000 0.238 14 M C 0.459 176.767 176.300 0.014 0.000 1.131 14 M CA -0.215 55.084 55.300 -0.002 0.000 1.046 14 M CB -0.480 32.125 32.600 0.009 0.000 1.532 14 M HN 0.086 nan 8.290 nan 0.000 0.497 15 L N 0.750 121.973 121.223 -0.001 0.000 2.540 15 L HA 0.073 4.413 4.340 -0.001 0.000 0.276 15 L C 1.418 178.303 176.870 0.024 0.000 1.212 15 L CA 0.555 55.401 54.840 0.011 0.000 0.893 15 L CB 0.047 42.074 42.059 -0.054 0.000 1.138 15 L HN 0.676 nan 8.230 nan 0.000 0.491 16 G N 2.514 111.359 108.800 0.074 0.000 2.189 16 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.267 16 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.267 16 G C 1.084 176.012 174.900 0.047 0.000 0.975 16 G CA 0.308 45.452 45.100 0.073 0.000 0.644 16 G HN 0.618 nan 8.290 nan 0.000 0.537 17 K N 0.014 120.434 120.400 0.034 0.000 2.308 17 K HA 0.139 4.458 4.320 -0.001 0.000 0.197 17 K C 1.459 178.062 176.600 0.006 0.000 1.049 17 K CA 0.126 56.420 56.287 0.013 0.000 0.991 17 K CB 0.182 32.685 32.500 0.005 0.000 0.836 17 K HN 0.534 nan 8.250 nan 0.000 0.500 18 R N 1.582 122.094 120.500 0.020 0.000 2.537 18 R HA 0.010 4.350 4.340 -0.001 0.000 0.280 18 R C 1.078 177.354 176.300 -0.041 0.000 1.058 18 R CA -0.005 56.097 56.100 0.003 0.000 1.057 18 R CB 0.551 30.869 30.300 0.029 0.000 0.973 18 R HN 0.097 nan 8.270 nan 0.000 0.438 19 E N 3.304 123.460 120.200 -0.073 0.000 1.999 19 E HA -0.080 4.270 4.350 -0.001 0.000 0.194 19 E C -1.234 175.201 176.600 -0.276 0.000 0.995 19 E CA 0.825 57.136 56.400 -0.148 0.000 0.825 19 E CB -0.636 28.999 29.700 -0.108 0.000 0.777 19 E HN 0.446 nan 8.360 nan 0.000 0.459 20 P HA -0.008 nan 4.420 nan 0.000 0.238 20 P C -1.250 176.026 177.300 -0.040 0.000 1.729 20 P CA 0.233 63.236 63.100 -0.162 0.000 1.055 20 P CB -0.989 30.678 31.700 -0.055 0.000 1.980 21 H N 0.341 119.408 119.070 -0.004 0.000 3.187 21 H HA -0.101 4.454 4.556 -0.001 0.000 0.311 21 H C 0.683 175.987 175.328 -0.039 0.000 0.986 21 H CA -0.166 55.883 56.048 0.002 0.000 1.323 21 H CB 0.729 30.501 29.762 0.015 0.000 1.220 21 H HN 0.286 nan 8.280 nan 0.000 0.591 22 I N 1.359 121.974 120.570 0.076 0.000 3.172 22 I HA -0.115 4.055 4.170 -0.001 0.000 0.278 22 I C 1.075 176.970 176.117 -0.370 0.000 1.174 22 I CA 0.430 61.617 61.300 -0.190 0.000 1.445 22 I CB 0.071 37.881 38.000 -0.317 0.000 1.175 22 I HN 0.505 nan 8.210 nan 0.000 0.447 23 Y N 0.455 120.781 120.300 0.042 0.000 2.483 23 Y HA 0.468 5.017 4.550 -0.001 0.000 0.258 23 Y C 1.237 177.121 175.900 -0.025 0.000 1.083 23 Y CA 0.396 58.502 58.100 0.010 0.000 1.283 23 Y CB 0.750 39.224 38.460 0.022 0.000 1.178 23 Y HN 0.152 nan 8.280 nan 0.000 0.515 24 G N -0.481 108.394 108.800 0.125 0.000 2.247 24 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.229 24 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.229 24 G C 0.223 175.197 174.900 0.123 0.000 1.345 24 G CA -0.030 45.069 45.100 -0.002 0.000 1.100 24 G HN -0.061 nan 8.290 nan 0.000 0.473 25 S N -0.500 115.245 115.700 0.075 0.000 2.517 25 S HA 0.172 4.642 4.470 -0.001 0.000 0.214 25 S C 1.021 175.648 174.600 0.045 0.000 0.991 25 S CA 1.189 59.446 58.200 0.094 0.000 0.906 25 S CB -0.320 62.921 63.200 0.068 0.000 0.789 25 S HN 0.647 nan 8.310 nan 0.000 0.513 26 Q N 2.258 122.072 119.800 0.023 0.000 2.315 26 Q HA 0.134 4.473 4.340 -0.001 0.000 0.289 26 Q C 0.064 176.052 176.000 -0.020 0.000 1.044 26 Q CA 0.422 56.216 55.803 -0.016 0.000 0.920 26 Q CB 0.542 29.257 28.738 -0.039 0.000 1.214 26 Q HN 0.551 nan 8.270 nan 0.000 0.392 27 T N 0.164 114.689 114.554 -0.049 0.000 2.938 27 T HA 0.247 4.596 4.350 -0.001 0.000 0.285 27 T C 0.754 175.388 174.700 -0.110 0.000 1.028 27 T CA -0.950 61.114 62.100 -0.060 0.000 1.005 27 T CB 0.802 69.640 68.868 -0.051 0.000 1.157 27 T HN 0.591 nan 8.240 nan 0.000 0.550 28 L N 1.142 122.293 121.223 -0.119 0.000 2.046 28 L HA 0.035 4.375 4.340 -0.001 0.000 0.208 28 L C 2.737 179.479 176.870 -0.213 0.000 1.077 28 L CA 2.299 57.035 54.840 -0.174 0.000 0.747 28 L CB -1.203 40.769 42.059 -0.145 0.000 0.896 28 L HN 0.889 nan 8.230 nan 0.000 0.432 29 S N -0.844 114.754 115.700 -0.169 0.000 2.383 29 S HA -0.208 4.261 4.470 -0.001 0.000 0.229 29 S C 1.714 176.198 174.600 -0.192 0.000 1.030 29 S CA 1.530 59.615 58.200 -0.192 0.000 1.002 29 S CB -0.471 62.662 63.200 -0.112 0.000 0.829 29 S HN 0.608 nan 8.310 nan 0.000 0.467 30 D N 1.168 121.483 120.400 -0.142 0.000 2.097 30 D HA -0.059 4.581 4.640 -0.001 0.000 0.195 30 D C 1.919 178.141 176.300 -0.129 0.000 0.989 30 D CA 1.226 55.158 54.000 -0.114 0.000 0.827 30 D CB -0.386 40.357 40.800 -0.095 0.000 0.966 30 D HN 0.465 nan 8.370 nan 0.000 0.456 31 I N 1.177 121.633 120.570 -0.191 0.000 2.179 31 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 31 I C 2.293 178.257 176.117 -0.254 0.000 1.088 31 I CA 1.095 62.257 61.300 -0.230 0.000 1.357 31 I CB -0.261 37.495 38.000 -0.406 0.000 1.051 31 I HN -0.009 nan 8.210 nan 0.000 0.409 32 E N 0.426 120.400 120.200 -0.375 0.000 2.058 32 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 32 E C 2.262 178.615 176.600 -0.412 0.000 0.997 32 E CA 1.059 57.131 56.400 -0.546 0.000 0.801 32 E CB -0.127 28.948 29.700 -1.042 0.000 0.746 32 E HN 0.449 nan 8.360 nan 0.000 0.450 33 Q N 0.027 119.646 119.800 -0.302 0.000 2.084 33 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 33 Q C 2.134 178.112 176.000 -0.037 0.000 0.978 33 Q CA 1.656 57.385 55.803 -0.123 0.000 0.844 33 Q CB -0.579 28.116 28.738 -0.072 0.000 0.898 33 Q HN 0.453 nan 8.270 nan 0.000 0.426 34 H N 0.406 119.407 119.070 -0.115 0.000 2.319 34 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 34 H C 1.869 177.167 175.328 -0.051 0.000 1.092 34 H CA 1.519 57.522 56.048 -0.075 0.000 1.302 34 H CB -0.225 29.484 29.762 -0.089 0.000 1.373 34 H HN 0.098 nan 8.280 nan 0.000 0.497 35 L N 0.519 121.632 121.223 -0.183 0.000 2.056 35 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 35 L C 2.741 179.554 176.870 -0.095 0.000 1.078 35 L CA 1.939 56.670 54.840 -0.182 0.000 0.749 35 L CB -0.785 41.232 42.059 -0.070 0.000 0.901 35 L HN 0.466 nan 8.230 nan 0.000 0.433 36 Q N -1.117 118.668 119.800 -0.026 0.000 2.084 36 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 36 Q C 2.159 178.167 176.000 0.015 0.000 0.978 36 Q CA 1.740 57.576 55.803 0.055 0.000 0.844 36 Q CB -0.030 28.801 28.738 0.156 0.000 0.898 36 Q HN 0.583 nan 8.270 nan 0.000 0.426 37 Q N -0.490 119.295 119.800 -0.025 0.000 2.084 37 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 37 Q C 2.229 178.198 176.000 -0.053 0.000 0.978 37 Q CA 1.488 57.275 55.803 -0.026 0.000 0.844 37 Q CB -0.144 28.580 28.738 -0.023 0.000 0.898 37 Q HN 0.265 nan 8.270 nan 0.000 0.426 38 S N 0.157 115.776 115.700 -0.135 0.000 2.368 38 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 38 S C 1.981 176.563 174.600 -0.029 0.000 1.029 38 S CA 1.051 59.175 58.200 -0.125 0.000 0.988 38 S CB -0.178 62.867 63.200 -0.258 0.000 0.838 38 S HN 0.450 nan 8.310 nan 0.000 0.462 39 A N 1.148 123.965 122.820 -0.005 0.000 1.858 39 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 39 A C 2.137 179.788 177.584 0.112 0.000 1.190 39 A CA 1.682 53.765 52.037 0.076 0.000 0.617 39 A CB -0.891 18.159 19.000 0.083 0.000 0.827 39 A HN 0.722 nan 8.150 nan 0.000 0.443 40 Q N -0.579 119.260 119.800 0.065 0.000 2.135 40 Q HA -0.115 4.224 4.340 -0.001 0.000 0.204 40 Q C 2.286 178.300 176.000 0.023 0.000 0.981 40 Q CA 1.318 57.148 55.803 0.044 0.000 0.856 40 Q CB -0.431 28.326 28.738 0.032 0.000 0.902 40 Q HN 0.677 nan 8.270 nan 0.000 0.425 41 A N 1.000 123.832 122.820 0.021 0.000 2.070 41 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 41 A C 1.640 179.236 177.584 0.018 0.000 1.159 41 A CA 1.110 53.154 52.037 0.012 0.000 0.656 41 A CB -0.116 18.888 19.000 0.007 0.000 0.800 41 A HN 0.348 nan 8.150 nan 0.000 0.453 42 Q N -1.729 118.103 119.800 0.053 0.000 2.247 42 Q HA 0.319 4.659 4.340 -0.001 0.000 0.204 42 Q C 0.832 176.816 176.000 -0.027 0.000 0.872 42 Q CA 0.253 56.105 55.803 0.081 0.000 0.951 42 Q CB 0.459 29.313 28.738 0.193 0.000 1.099 42 Q HN 0.809 nan 8.270 nan 0.000 0.501 43 G N 0.516 109.256 108.800 -0.100 0.000 2.132 43 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.234 43 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.234 43 G C -0.551 174.061 174.900 -0.481 0.000 0.989 43 G CA -0.194 44.735 45.100 -0.286 0.000 0.676 43 G HN 0.277 nan 8.290 nan 0.000 0.522 44 Y N 0.148 120.446 120.300 -0.004 0.000 2.562 44 Y HA 0.628 5.177 4.550 -0.001 0.000 0.343 44 Y C 0.597 176.503 175.900 0.011 0.000 1.025 44 Y CA -1.095 57.006 58.100 0.002 0.000 1.082 44 Y CB 1.259 39.719 38.460 -0.000 0.000 1.264 44 Y HN 0.168 nan 8.280 nan 0.000 0.478 45 E N 2.266 122.579 120.200 0.189 0.000 2.242 45 E HA 0.568 4.917 4.350 -0.001 0.000 0.275 45 E C -1.423 175.253 176.600 0.127 0.000 1.002 45 E CA -0.832 55.638 56.400 0.117 0.000 0.841 45 E CB 2.277 32.025 29.700 0.080 0.000 1.109 45 E HN 0.444 nan 8.360 nan 0.000 0.394 46 L N 2.492 123.777 121.223 0.104 0.000 2.505 46 L HA 0.376 4.715 4.340 -0.001 0.000 0.266 46 L C -1.650 175.284 176.870 0.106 0.000 0.954 46 L CA -0.635 54.274 54.840 0.115 0.000 0.852 46 L CB 1.648 43.782 42.059 0.124 0.000 1.282 46 L HN 0.452 nan 8.230 nan 0.000 0.403 47 D N 2.917 123.370 120.400 0.089 0.000 2.272 47 D HA 0.523 5.163 4.640 -0.001 0.000 0.247 47 D C -1.407 174.963 176.300 0.116 0.000 0.990 47 D CA 0.286 54.294 54.000 0.013 0.000 0.931 47 D CB 1.908 42.699 40.800 -0.016 0.000 1.195 47 D HN 0.416 nan 8.370 nan 0.000 0.477 48 Y N -1.010 119.351 120.300 0.100 0.000 2.562 48 Y HA 0.751 5.300 4.550 -0.001 0.000 0.345 48 Y C -1.687 174.337 175.900 0.207 0.000 1.045 48 Y CA -1.529 56.640 58.100 0.116 0.000 1.028 48 Y CB 1.486 39.975 38.460 0.050 0.000 1.297 48 Y HN 0.276 nan 8.280 nan 0.000 0.463 49 F N 2.199 122.277 119.950 0.214 0.000 2.665 49 F HA 0.570 5.096 4.527 -0.001 0.000 0.308 49 F C -1.841 174.031 175.800 0.120 0.000 1.112 49 F CA -0.395 57.682 58.000 0.128 0.000 0.972 49 F CB 2.210 41.240 39.000 0.049 0.000 1.295 49 F HN 0.771 nan 8.300 nan 0.000 0.440 50 Q N 3.867 123.240 119.800 -0.712 0.000 2.315 50 Q HA 0.819 5.158 4.340 -0.001 0.000 0.273 50 Q C -2.139 173.429 176.000 -0.720 0.000 1.053 50 Q CA -0.619 54.902 55.803 -0.470 0.000 0.817 50 Q CB 2.310 30.915 28.738 -0.222 0.000 1.326 50 Q HN 1.120 nan 8.270 nan 0.000 0.423 51 A N 3.038 125.653 122.820 -0.341 0.000 2.609 51 A HA 0.575 4.895 4.320 -0.001 0.000 0.291 51 A C -0.758 176.817 177.584 -0.014 0.000 1.096 51 A CA -0.569 51.361 52.037 -0.178 0.000 0.684 51 A CB 1.159 20.148 19.000 -0.019 0.000 1.282 51 A HN 0.771 nan 8.150 nan 0.000 0.412 52 N N 0.128 118.841 118.700 0.022 0.000 2.238 52 N HA 0.273 5.013 4.740 -0.001 0.000 0.222 52 N C 0.201 175.820 175.510 0.182 0.000 1.133 52 N CA 0.886 53.954 53.050 0.030 0.000 0.854 52 N CB 1.351 39.832 38.487 -0.010 0.000 1.041 52 N HN 0.891 nan 8.380 nan 0.000 0.510 53 G N -0.458 108.517 108.800 0.291 0.000 2.660 53 G HA2 0.281 4.241 3.960 -0.001 0.000 0.294 53 G HA3 0.281 4.241 3.960 -0.001 0.000 0.294 53 G C 0.284 175.333 174.900 0.248 0.000 1.369 53 G CA -0.386 44.921 45.100 0.344 0.000 0.912 53 G HN -0.104 nan 8.290 nan 0.000 0.479 54 E N -0.093 120.086 120.200 -0.035 0.000 2.077 54 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 54 E C 1.936 178.474 176.600 -0.103 0.000 0.989 54 E CA 1.403 57.662 56.400 -0.235 0.000 0.800 54 E CB 0.228 29.678 29.700 -0.416 0.000 0.746 54 E HN 0.743 nan 8.360 nan 0.000 0.452 55 E N 0.558 120.724 120.200 -0.056 0.000 2.058 55 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 55 E C 2.047 178.635 176.600 -0.019 0.000 0.997 55 E CA 1.502 57.873 56.400 -0.048 0.000 0.801 55 E CB 0.086 29.774 29.700 -0.020 0.000 0.746 55 E HN 0.018 nan 8.360 nan 0.000 0.450 56 S N 0.513 116.253 115.700 0.066 0.000 2.356 56 S HA -0.137 4.333 4.470 -0.001 0.000 0.223 56 S C 1.956 176.651 174.600 0.159 0.000 1.032 56 S CA 1.099 59.392 58.200 0.155 0.000 1.005 56 S CB -0.239 63.130 63.200 0.283 0.000 0.867 56 S HN 0.263 nan 8.310 nan 0.000 0.449 57 L N 0.821 122.154 121.223 0.183 0.000 2.056 57 L HA -0.057 4.283 4.340 -0.001 0.000 0.207 57 L C 2.223 179.050 176.870 -0.071 0.000 1.078 57 L CA 1.099 56.031 54.840 0.152 0.000 0.749 57 L CB -0.527 41.634 42.059 0.169 0.000 0.901 57 L HN 0.290 nan 8.230 nan 0.000 0.433 58 I N -0.128 120.344 120.570 -0.163 0.000 2.252 58 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 58 I C 2.161 177.959 176.117 -0.531 0.000 1.102 58 I CA 0.957 62.037 61.300 -0.366 0.000 1.385 58 I CB -0.388 37.389 38.000 -0.372 0.000 1.064 58 I HN 0.337 nan 8.210 nan 0.000 0.414 59 N N 0.793 119.294 118.700 -0.332 0.000 2.166 59 N HA -0.210 4.529 4.740 -0.001 0.000 0.186 59 N C 1.932 177.299 175.510 -0.238 0.000 1.019 59 N CA 1.112 54.011 53.050 -0.251 0.000 0.856 59 N CB -0.381 38.024 38.487 -0.136 0.000 0.993 59 N HN 0.200 nan 8.380 nan 0.000 0.426 60 R N 1.108 121.414 120.500 -0.324 0.000 2.092 60 R HA 0.152 4.492 4.340 -0.001 0.000 0.231 60 R C 2.051 178.227 176.300 -0.206 0.000 1.119 60 R CA 0.766 56.624 56.100 -0.402 0.000 0.970 60 R CB -0.534 29.297 30.300 -0.782 0.000 0.864 60 R HN 0.231 nan 8.270 nan 0.000 0.440 61 I N -0.665 119.801 120.570 -0.174 0.000 2.252 61 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 61 I C 1.914 178.059 176.117 0.046 0.000 1.102 61 I CA 1.629 62.883 61.300 -0.078 0.000 1.385 61 I CB -0.382 37.549 38.000 -0.115 0.000 1.064 61 I HN 0.368 nan 8.210 nan 0.000 0.414 62 H N 0.231 119.264 119.070 -0.062 0.000 2.387 62 H HA -0.174 4.382 4.556 -0.001 0.000 0.299 62 H C 2.181 177.524 175.328 0.025 0.000 1.090 62 H CA 0.916 56.941 56.048 -0.039 0.000 1.332 62 H CB 0.027 29.748 29.762 -0.069 0.000 1.386 62 H HN 0.428 nan 8.280 nan 0.000 0.516 63 Q N 0.266 120.126 119.800 0.100 0.000 2.291 63 Q HA -0.069 4.271 4.340 -0.001 0.000 0.206 63 Q C 2.348 178.384 176.000 0.061 0.000 0.976 63 Q CA 0.833 56.666 55.803 0.050 0.000 0.875 63 Q CB 0.119 28.831 28.738 -0.043 0.000 0.927 63 Q HN 0.448 nan 8.270 nan 0.000 0.450 64 A N 0.513 123.374 122.820 0.070 0.000 2.167 64 A HA -0.014 4.306 4.320 -0.001 0.000 0.214 64 A C 0.554 178.216 177.584 0.130 0.000 1.151 64 A CA -0.355 51.725 52.037 0.072 0.000 0.735 64 A CB -0.418 18.615 19.000 0.055 0.000 0.802 64 A HN 0.412 nan 8.150 nan 0.000 0.467 65 F N 1.092 121.047 119.950 0.009 0.000 2.612 65 F HA 0.085 4.612 4.527 -0.001 0.000 0.389 65 F C 1.090 176.891 175.800 0.002 0.000 1.055 65 F CA 1.053 59.056 58.000 0.005 0.000 1.232 65 F CB 0.163 39.159 39.000 -0.007 0.000 1.044 65 F HN 0.514 nan 8.300 nan 0.000 0.560 66 Q N 2.043 121.526 119.800 -0.528 0.000 2.374 66 Q HA -0.338 4.002 4.340 -0.001 0.000 0.218 66 Q C 0.199 176.074 176.000 -0.207 0.000 0.691 66 Q CA 1.410 56.911 55.803 -0.503 0.000 1.340 66 Q CB -1.596 26.707 28.738 -0.725 0.000 1.498 66 Q HN 0.927 nan 8.270 nan 0.000 0.739 67 N N -2.654 115.986 118.700 -0.100 0.000 2.075 67 N HA 0.080 4.820 4.740 -0.001 0.000 0.226 67 N C -0.409 175.104 175.510 0.004 0.000 1.343 67 N CA 0.285 53.310 53.050 -0.042 0.000 0.881 67 N CB 0.964 39.432 38.487 -0.031 0.000 1.100 67 N HN -0.047 nan 8.380 nan 0.000 0.495 68 T N 0.184 114.752 114.554 0.023 0.000 2.823 68 T HA 0.310 4.660 4.350 -0.001 0.000 0.279 68 T C -0.453 174.295 174.700 0.080 0.000 0.998 68 T CA -0.603 61.535 62.100 0.063 0.000 0.994 68 T CB 1.941 70.853 68.868 0.073 0.000 0.960 68 T HN 0.060 nan 8.240 nan 0.000 0.448 69 D N 0.825 121.296 120.400 0.117 0.000 2.392 69 D HA 0.183 4.822 4.640 -0.001 0.000 0.206 69 D C -0.217 176.225 176.300 0.237 0.000 1.046 69 D CA 0.472 54.559 54.000 0.146 0.000 0.865 69 D CB 0.746 41.630 40.800 0.141 0.000 0.969 69 D HN 0.328 nan 8.370 nan 0.000 0.509 70 F N 0.628 120.621 119.950 0.073 0.000 2.665 70 F HA 0.403 4.929 4.527 -0.001 0.000 0.308 70 F C -1.822 174.049 175.800 0.118 0.000 1.112 70 F CA -0.857 57.201 58.000 0.096 0.000 0.972 70 F CB 1.767 40.804 39.000 0.062 0.000 1.295 70 F HN -0.364 nan 8.300 nan 0.000 0.440 71 I N 5.517 126.137 120.570 0.083 0.000 2.545 71 I HA 0.490 4.660 4.170 -0.001 0.000 0.292 71 I C -1.043 175.271 176.117 0.329 0.000 1.040 71 I CA -0.731 60.688 61.300 0.199 0.000 1.068 71 I CB 2.167 40.218 38.000 0.085 0.000 1.251 71 I HN 0.373 nan 8.210 nan 0.000 0.424 72 I N 7.092 127.855 120.570 0.321 0.000 2.382 72 I HA 0.483 4.653 4.170 -0.001 0.000 0.286 72 I C -0.708 175.551 176.117 0.236 0.000 1.002 72 I CA -0.433 61.055 61.300 0.313 0.000 1.135 72 I CB 1.860 40.043 38.000 0.305 0.000 1.288 72 I HN 0.412 nan 8.210 nan 0.000 0.448 73 I N 6.620 127.306 120.570 0.193 0.000 2.533 73 I HA 0.412 4.581 4.170 -0.001 0.000 0.290 73 I C -1.227 174.905 176.117 0.026 0.000 1.056 73 I CA -0.457 60.916 61.300 0.121 0.000 1.057 73 I CB 1.815 39.848 38.000 0.055 0.000 1.240 73 I HN 0.497 nan 8.210 nan 0.000 0.423 74 N N 9.382 128.099 118.700 0.029 0.000 2.621 74 N HA 0.397 5.137 4.740 -0.001 0.000 0.237 74 N C -2.119 173.381 175.510 -0.017 0.000 0.997 74 N CA -2.430 50.551 53.050 -0.116 0.000 0.918 74 N CB 1.561 40.042 38.487 -0.011 0.000 1.122 74 N HN 0.383 nan 8.380 nan 0.000 0.510 75 P HA 0.076 nan 4.420 nan 0.000 0.237 75 P C 0.864 178.224 177.300 0.100 0.000 1.178 75 P CA 0.680 63.843 63.100 0.106 0.000 0.766 75 P CB 0.191 31.975 31.700 0.140 0.000 0.876 76 G N 1.023 109.890 108.800 0.112 0.000 2.566 76 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.280 76 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.280 76 G C 1.192 176.125 174.900 0.055 0.000 1.225 76 G CA 0.571 45.716 45.100 0.075 0.000 0.966 76 G HN 0.360 nan 8.290 nan 0.000 0.560 77 A N -1.394 121.410 122.820 -0.027 0.000 2.070 77 A HA 0.266 4.585 4.320 -0.001 0.000 0.220 77 A C 2.128 179.807 177.584 0.158 0.000 1.159 77 A CA 2.430 54.522 52.037 0.091 0.000 0.656 77 A CB -0.441 18.582 19.000 0.038 0.000 0.800 77 A HN 0.847 nan 8.150 nan 0.000 0.453 78 F N -0.069 119.928 119.950 0.079 0.000 2.546 78 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 78 F C 2.587 178.421 175.800 0.057 0.000 1.120 78 F CA 0.998 59.042 58.000 0.074 0.000 1.456 78 F CB -1.464 37.568 39.000 0.054 0.000 1.088 78 F HN 0.249 nan 8.300 nan 0.000 0.572 79 T N -1.227 113.393 114.554 0.110 0.000 2.881 79 T HA -0.169 4.180 4.350 -0.001 0.000 0.270 79 T C 1.823 176.532 174.700 0.015 0.000 1.068 79 T CA 1.481 63.588 62.100 0.011 0.000 1.131 79 T CB -0.240 68.566 68.868 -0.103 0.000 0.871 79 T HN 0.319 nan 8.240 nan 0.000 0.479 80 H N -0.184 119.070 119.070 0.307 0.000 2.563 80 H HA 0.220 4.775 4.556 -0.001 0.000 0.264 80 H C 2.318 177.879 175.328 0.388 0.000 0.957 80 H CA 1.486 57.718 56.048 0.306 0.000 1.173 80 H CB 0.046 29.979 29.762 0.283 0.000 1.420 80 H HN 0.579 nan 8.280 nan 0.000 0.551 81 T N -3.565 111.291 114.554 0.502 0.000 2.966 81 T HA 0.106 4.456 4.350 -0.001 0.000 0.254 81 T C 1.016 175.860 174.700 0.239 0.000 0.961 81 T CA -0.192 62.160 62.100 0.420 0.000 0.915 81 T CB -0.047 69.006 68.868 0.308 0.000 1.186 81 T HN 0.010 nan 8.240 nan 0.000 0.505 82 S N 1.775 117.592 115.700 0.195 0.000 2.955 82 S HA 0.407 4.877 4.470 -0.001 0.000 0.294 82 S C 1.171 175.676 174.600 -0.160 0.000 1.198 82 S CA -0.545 57.610 58.200 -0.075 0.000 1.008 82 S CB -0.057 63.029 63.200 -0.190 0.000 1.279 82 S HN 0.296 nan 8.310 nan 0.000 0.508 83 V N 4.837 124.517 119.914 -0.389 0.000 2.667 83 V HA -0.106 4.013 4.120 -0.001 0.000 0.252 83 V C 2.618 178.585 176.094 -0.213 0.000 1.065 83 V CA 1.877 63.927 62.300 -0.417 0.000 1.083 83 V CB -1.073 30.435 31.823 -0.524 0.000 0.692 83 V HN 0.856 nan 8.190 nan 0.000 0.468 84 A N 0.225 122.922 122.820 -0.206 0.000 1.902 84 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 84 A C 2.180 179.673 177.584 -0.150 0.000 1.181 84 A CA 1.865 53.803 52.037 -0.166 0.000 0.623 84 A CB -0.474 18.413 19.000 -0.187 0.000 0.818 84 A HN 0.498 nan 8.150 nan 0.000 0.443 85 I N -1.080 119.389 120.570 -0.168 0.000 2.353 85 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 85 I C 2.676 178.716 176.117 -0.128 0.000 1.119 85 I CA 1.266 62.476 61.300 -0.149 0.000 1.417 85 I CB -0.285 37.637 38.000 -0.130 0.000 1.078 85 I HN 0.398 nan 8.210 nan 0.000 0.421 86 R N 1.209 121.660 120.500 -0.082 0.000 2.080 86 R HA -0.230 4.110 4.340 -0.001 0.000 0.236 86 R C 1.691 177.968 176.300 -0.039 0.000 1.137 86 R CA 2.323 58.403 56.100 -0.034 0.000 0.943 86 R CB -0.309 30.015 30.300 0.040 0.000 0.846 86 R HN 0.261 nan 8.270 nan 0.000 0.431 87 D N 0.184 120.555 120.400 -0.048 0.000 2.218 87 D HA -0.088 4.551 4.640 -0.001 0.000 0.204 87 D C 1.661 177.946 176.300 -0.025 0.000 0.976 87 D CA 1.302 55.282 54.000 -0.034 0.000 0.853 87 D CB -0.134 40.640 40.800 -0.044 0.000 0.939 87 D HN 0.429 nan 8.370 nan 0.000 0.481 88 A N 0.449 123.249 122.820 -0.034 0.000 1.873 88 A HA -0.072 4.247 4.320 -0.001 0.000 0.215 88 A C 2.321 179.894 177.584 -0.018 0.000 1.186 88 A CA 0.703 52.751 52.037 0.018 0.000 0.616 88 A CB -0.693 18.263 19.000 -0.073 0.000 0.823 88 A HN 0.192 nan 8.150 nan 0.000 0.442 89 L N -0.553 120.613 121.223 -0.095 0.000 2.083 89 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 89 L C 2.506 179.371 176.870 -0.008 0.000 1.083 89 L CA 0.980 55.747 54.840 -0.122 0.000 0.752 89 L CB -0.492 41.340 42.059 -0.379 0.000 0.899 89 L HN 0.367 nan 8.230 nan 0.000 0.433 90 L N -0.658 120.572 121.223 0.010 0.000 2.109 90 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 90 L C 2.849 179.719 176.870 0.001 0.000 1.086 90 L CA 0.921 55.783 54.840 0.038 0.000 0.760 90 L CB -0.673 41.409 42.059 0.039 0.000 0.910 90 L HN 0.223 nan 8.230 nan 0.000 0.437 91 A N 0.128 122.924 122.820 -0.039 0.000 1.933 91 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 91 A C 2.150 179.626 177.584 -0.180 0.000 1.175 91 A CA 1.819 53.787 52.037 -0.116 0.000 0.628 91 A CB -0.687 18.222 19.000 -0.151 0.000 0.814 91 A HN 0.341 nan 8.150 nan 0.000 0.444 92 V N -4.251 115.607 119.914 -0.094 0.000 3.541 92 V HA 0.234 4.354 4.120 -0.001 0.000 0.267 92 V C 1.079 177.281 176.094 0.180 0.000 1.213 92 V CA 0.837 63.132 62.300 -0.009 0.000 1.149 92 V CB -0.752 31.143 31.823 0.120 0.000 0.822 92 V HN 0.827 nan 8.190 nan 0.000 0.462 93 S N 0.276 116.036 115.700 0.100 0.000 3.614 93 S HA -0.189 4.281 4.470 -0.001 0.000 0.360 93 S C -0.077 174.592 174.600 0.114 0.000 1.023 93 S CA 0.944 59.212 58.200 0.112 0.000 1.114 93 S CB -1.791 61.484 63.200 0.125 0.000 0.907 93 S HN 0.729 nan 8.310 nan 0.000 0.470 94 I N 3.001 123.632 120.570 0.101 0.000 2.339 94 I HA 0.374 4.544 4.170 -0.001 0.000 0.290 94 I C -1.671 174.454 176.117 0.013 0.000 0.994 94 I CA -2.387 58.948 61.300 0.058 0.000 1.191 94 I CB 1.570 39.608 38.000 0.063 0.000 1.343 94 I HN 0.148 nan 8.210 nan 0.000 0.458 95 P HA 0.153 nan 4.420 nan 0.000 0.269 95 P C -1.123 175.784 177.300 -0.655 0.000 1.209 95 P CA 0.229 63.143 63.100 -0.310 0.000 0.776 95 P CB 0.548 32.067 31.700 -0.301 0.000 0.876 96 F N 0.383 119.979 119.950 -0.590 0.000 2.645 96 F HA 0.722 5.248 4.527 -0.000 0.000 0.310 96 F C -1.409 174.315 175.800 -0.126 0.000 1.102 96 F CA -1.548 56.177 58.000 -0.458 0.000 0.952 96 F CB 1.063 39.947 39.000 -0.192 0.000 1.326 96 F HN 0.076 nan 8.300 nan 0.000 0.456 97 I N 1.641 122.324 120.570 0.188 0.000 2.465 97 I HA 0.318 4.487 4.170 -0.001 0.000 0.291 97 I C -0.788 175.446 176.117 0.195 0.000 1.014 97 I CA -0.704 60.669 61.300 0.121 0.000 1.093 97 I CB 2.057 40.193 38.000 0.227 0.000 1.267 97 I HN 0.779 nan 8.210 nan 0.000 0.431 98 E N 5.817 126.079 120.200 0.102 0.000 2.227 98 E HA 0.524 4.874 4.350 -0.001 0.000 0.282 98 E C -1.602 174.941 176.600 -0.094 0.000 1.015 98 E CA -0.497 55.945 56.400 0.071 0.000 0.823 98 E CB 1.509 31.289 29.700 0.133 0.000 1.081 98 E HN 0.334 nan 8.360 nan 0.000 0.396 99 V N 5.076 124.823 119.914 -0.278 0.000 2.735 99 V HA 0.374 4.493 4.120 -0.001 0.000 0.310 99 V C -0.730 174.975 176.094 -0.648 0.000 1.061 99 V CA -0.820 61.240 62.300 -0.401 0.000 0.913 99 V CB 1.930 33.417 31.823 -0.560 0.000 1.005 99 V HN 0.712 nan 8.190 nan 0.000 0.428 100 H N 4.238 123.209 119.070 -0.165 0.000 2.759 100 H HA 0.442 4.997 4.556 -0.001 0.000 0.354 100 H C 0.402 175.672 175.328 -0.097 0.000 1.074 100 H CA -0.550 55.435 56.048 -0.105 0.000 1.226 100 H CB 2.422 32.157 29.762 -0.046 0.000 1.648 100 H HN 0.459 nan 8.280 nan 0.000 0.529 101 L N 1.407 122.644 121.223 0.023 0.000 2.017 101 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 101 L C 1.335 178.326 176.870 0.201 0.000 1.073 101 L CA 1.198 56.045 54.840 0.012 0.000 0.745 101 L CB -0.193 41.709 42.059 -0.260 0.000 0.894 101 L HN 0.441 nan 8.230 nan 0.000 0.432 102 S N -0.589 115.258 115.700 0.245 0.000 2.693 102 S HA 0.156 4.626 4.470 -0.001 0.000 0.276 102 S C 0.065 174.732 174.600 0.111 0.000 1.192 102 S CA -0.817 57.512 58.200 0.215 0.000 0.994 102 S CB 1.209 64.529 63.200 0.199 0.000 1.012 102 S HN 0.162 nan 8.310 nan 0.000 0.550 103 N N 1.365 120.106 118.700 0.068 0.000 2.439 103 N HA 0.086 4.825 4.740 -0.001 0.000 0.243 103 N C 1.251 176.734 175.510 -0.045 0.000 1.088 103 N CA -0.288 52.781 53.050 0.031 0.000 0.940 103 N CB 0.785 39.305 38.487 0.056 0.000 1.180 103 N HN 0.676 nan 8.380 nan 0.000 0.505 104 V N 2.096 121.906 119.914 -0.175 0.000 2.594 104 V HA -0.153 3.966 4.120 -0.001 0.000 0.253 104 V C 1.506 177.465 176.094 -0.226 0.000 1.069 104 V CA 1.330 63.474 62.300 -0.260 0.000 1.082 104 V CB -0.793 30.786 31.823 -0.406 0.000 0.680 104 V HN 0.611 nan 8.190 nan 0.000 0.469 105 H N 0.922 119.988 119.070 -0.007 0.000 2.547 105 H HA 0.377 4.932 4.556 -0.000 0.000 0.272 105 H C 2.127 177.458 175.328 0.006 0.000 0.989 105 H CA 1.204 57.202 56.048 -0.083 0.000 1.214 105 H CB 0.120 29.771 29.762 -0.184 0.000 1.389 105 H HN 0.625 nan 8.280 nan 0.000 0.577 106 A N 0.900 123.775 122.820 0.092 0.000 2.345 106 A HA 0.145 4.465 4.320 -0.001 0.000 0.225 106 A C 1.344 178.944 177.584 0.027 0.000 1.243 106 A CA -0.251 51.825 52.037 0.064 0.000 0.875 106 A CB 0.198 19.219 19.000 0.035 0.000 0.929 106 A HN 0.173 nan 8.150 nan 0.000 0.502 107 R N -0.199 120.299 120.500 -0.003 0.000 2.948 107 R HA 0.467 4.806 4.340 -0.001 0.000 0.216 107 R C -0.623 175.539 176.300 -0.229 0.000 1.557 107 R CA -0.943 55.087 56.100 -0.117 0.000 0.970 107 R CB -0.061 30.136 30.300 -0.173 0.000 2.255 107 R HN 0.187 nan 8.270 nan 0.000 0.527 108 E N 1.564 121.502 120.200 -0.437 0.000 2.415 108 E HA -0.019 4.330 4.350 -0.001 0.000 0.262 108 E C -1.859 174.250 176.600 -0.817 0.000 1.038 108 E CA -0.807 55.236 56.400 -0.595 0.000 0.921 108 E CB 0.212 29.408 29.700 -0.840 0.000 0.950 108 E HN 0.249 nan 8.360 nan 0.000 0.438 109 P HA -0.194 nan 4.420 nan 0.000 0.216 109 P C 0.794 177.733 177.300 -0.602 0.000 1.150 109 P CA 1.105 63.708 63.100 -0.829 0.000 0.843 109 P CB -0.027 31.478 31.700 -0.326 0.000 0.787 110 F N -0.669 119.085 119.950 -0.328 0.000 2.451 110 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 110 F C 1.578 177.171 175.800 -0.346 0.000 1.101 110 F CA 0.702 58.555 58.000 -0.246 0.000 1.436 110 F CB -1.265 37.624 39.000 -0.185 0.000 1.074 110 F HN -0.225 nan 8.300 nan 0.000 0.553 111 R N -0.332 119.697 120.500 -0.784 0.000 2.310 111 R HA 0.074 4.414 4.340 -0.001 0.000 0.202 111 R C 1.261 177.477 176.300 -0.140 0.000 0.933 111 R CA 0.470 56.078 56.100 -0.821 0.000 1.054 111 R CB -0.642 29.197 30.300 -0.768 0.000 0.985 111 R HN 0.560 nan 8.270 nan 0.000 0.489 112 H N -1.333 117.669 119.070 -0.114 0.000 2.529 112 H HA -0.000 4.555 4.556 -0.001 0.000 0.277 112 H C 0.510 175.912 175.328 0.123 0.000 0.999 112 H CA 0.049 56.123 56.048 0.043 0.000 1.256 112 H CB 0.295 30.098 29.762 0.068 0.000 1.402 112 H HN 0.096 nan 8.280 nan 0.000 0.566 113 H N 0.720 119.890 119.070 0.167 0.000 2.458 113 H HA 0.350 4.906 4.556 -0.001 0.000 0.330 113 H C -0.923 174.484 175.328 0.132 0.000 1.111 113 H CA -0.221 55.885 56.048 0.097 0.000 1.245 113 H CB 1.896 31.660 29.762 0.004 0.000 1.456 113 H HN 0.069 nan 8.280 nan 0.000 0.488 114 S N 3.879 119.335 115.700 -0.407 0.000 2.541 114 S HA 0.271 4.740 4.470 -0.001 0.000 0.280 114 S C -0.659 173.748 174.600 -0.321 0.000 1.112 114 S CA -0.583 57.517 58.200 -0.167 0.000 0.925 114 S CB 0.733 63.916 63.200 -0.028 0.000 1.067 114 S HN 0.571 nan 8.310 nan 0.000 0.479 115 Y N 3.415 123.771 120.300 0.094 0.000 2.466 115 Y HA 0.414 4.964 4.550 -0.000 0.000 0.272 115 Y C 1.153 177.111 175.900 0.097 0.000 1.169 115 Y CA 0.222 58.391 58.100 0.115 0.000 1.285 115 Y CB 0.169 38.725 38.460 0.159 0.000 1.078 115 Y HN 0.544 nan 8.280 nan 0.000 0.523 116 L N -2.994 118.364 121.223 0.226 0.000 2.653 116 L HA 0.049 4.389 4.340 -0.001 0.000 0.230 116 L C 2.113 179.139 176.870 0.259 0.000 1.055 116 L CA 0.284 55.295 54.840 0.285 0.000 0.880 116 L CB -0.269 41.966 42.059 0.292 0.000 1.195 116 L HN -0.150 nan 8.230 nan 0.000 0.492 117 S N 1.081 116.865 115.700 0.139 0.000 2.374 117 S HA -0.214 4.255 4.470 -0.001 0.000 0.227 117 S C 1.547 176.156 174.600 0.015 0.000 1.037 117 S CA 1.997 60.236 58.200 0.067 0.000 1.024 117 S CB -0.430 62.793 63.200 0.039 0.000 0.861 117 S HN 0.612 nan 8.310 nan 0.000 0.456 118 D N 1.397 121.810 120.400 0.022 0.000 2.310 118 D HA -0.079 4.561 4.640 -0.001 0.000 0.212 118 D C 1.537 177.843 176.300 0.010 0.000 0.965 118 D CA 1.207 55.211 54.000 0.008 0.000 0.879 118 D CB -0.303 40.505 40.800 0.014 0.000 0.921 118 D HN 0.533 nan 8.370 nan 0.000 0.510 119 V N -3.432 116.510 119.914 0.047 0.000 3.528 119 V HA 0.593 4.713 4.120 -0.001 0.000 0.294 119 V C 0.982 176.967 176.094 -0.182 0.000 1.404 119 V CA -0.362 61.959 62.300 0.036 0.000 1.065 119 V CB -0.319 31.603 31.823 0.166 0.000 0.904 119 V HN 0.272 nan 8.190 nan 0.000 0.435 120 A N 1.019 123.606 122.820 -0.388 0.000 2.304 120 A HA 0.588 4.907 4.320 -0.001 0.000 0.271 120 A C 1.297 178.550 177.584 -0.553 0.000 1.091 120 A CA 0.206 51.614 52.037 -1.048 0.000 0.812 120 A CB 0.990 19.556 19.000 -0.722 0.000 1.056 120 A HN 0.271 nan 8.150 nan 0.000 0.489 121 K N 0.591 120.668 120.400 -0.539 0.000 2.057 121 K HA 0.103 4.422 4.320 -0.001 0.000 0.206 121 K C 0.718 177.185 176.600 -0.221 0.000 1.050 121 K CA 1.877 58.028 56.287 -0.227 0.000 0.935 121 K CB -0.258 32.227 32.500 -0.026 0.000 0.715 121 K HN 1.045 nan 8.250 nan 0.000 0.439 122 G N -1.887 106.757 108.800 -0.260 0.000 2.608 122 G HA2 0.535 4.494 3.960 -0.001 0.000 0.291 122 G HA3 0.535 4.494 3.960 -0.001 0.000 0.291 122 G C -1.857 172.950 174.900 -0.156 0.000 1.425 122 G CA -0.543 44.421 45.100 -0.227 0.000 0.787 122 G HN -0.049 nan 8.290 nan 0.000 0.484 123 V N 0.286 120.139 119.914 -0.101 0.000 2.760 123 V HA 0.592 4.712 4.120 -0.001 0.000 0.309 123 V C -0.670 175.416 176.094 -0.014 0.000 1.077 123 V CA -0.547 61.736 62.300 -0.028 0.000 0.910 123 V CB 1.849 33.692 31.823 0.033 0.000 1.008 123 V HN 0.681 nan 8.190 nan 0.000 0.424 124 I N 3.306 123.876 120.570 -0.001 0.000 2.447 124 I HA 0.597 4.766 4.170 -0.001 0.000 0.287 124 I C -0.894 175.249 176.117 0.043 0.000 1.023 124 I CA -0.158 61.153 61.300 0.019 0.000 1.083 124 I CB 1.756 39.768 38.000 0.020 0.000 1.245 124 I HN 0.547 nan 8.210 nan 0.000 0.434 125 C N 3.910 123.259 119.300 0.081 0.000 2.609 125 C HA 0.731 5.190 4.460 -0.001 0.000 0.313 125 C C 1.022 176.071 174.990 0.098 0.000 1.175 125 C CA -0.147 58.935 59.018 0.107 0.000 1.434 125 C CB 0.869 28.683 27.740 0.123 0.000 2.005 125 C HN 1.108 nan 8.230 nan 0.000 0.471 126 G N 1.949 110.810 108.800 0.101 0.000 2.176 126 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.253 126 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.253 126 G C 0.238 175.204 174.900 0.111 0.000 0.979 126 G CA 0.319 45.482 45.100 0.106 0.000 0.641 126 G HN 0.733 nan 8.290 nan 0.000 0.530 127 L N 0.809 122.093 121.223 0.103 0.000 2.741 127 L HA 0.460 4.800 4.340 -0.001 0.000 0.237 127 L C 1.863 178.786 176.870 0.088 0.000 1.178 127 L CA 0.154 55.062 54.840 0.114 0.000 0.973 127 L CB -0.535 41.627 42.059 0.171 0.000 1.255 127 L HN 0.872 nan 8.230 nan 0.000 0.498 128 G N 1.042 109.907 108.800 0.108 0.000 2.578 128 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.275 128 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.275 128 G C 0.927 175.842 174.900 0.025 0.000 1.271 128 G CA 0.234 45.394 45.100 0.101 0.000 0.941 128 G HN 0.301 nan 8.290 nan 0.000 0.564 129 A N -0.880 121.964 122.820 0.039 0.000 2.024 129 A HA -0.016 4.304 4.320 -0.001 0.000 0.220 129 A C 2.320 179.937 177.584 0.055 0.000 1.164 129 A CA 2.423 54.528 52.037 0.113 0.000 0.643 129 A CB -0.401 18.604 19.000 0.007 0.000 0.806 129 A HN 0.626 nan 8.150 nan 0.000 0.451 130 K N -0.450 119.898 120.400 -0.087 0.000 2.211 130 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 130 K C 2.039 178.309 176.600 -0.550 0.000 1.047 130 K CA 1.130 57.218 56.287 -0.332 0.000 0.935 130 K CB -0.797 31.521 32.500 -0.303 0.000 0.728 130 K HN 0.508 nan 8.250 nan 0.000 0.452 131 G N 0.382 109.037 108.800 -0.242 0.000 2.442 131 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 131 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 131 G C 1.324 176.123 174.900 -0.168 0.000 1.141 131 G CA 0.684 45.683 45.100 -0.167 0.000 0.763 131 G HN 0.263 nan 8.290 nan 0.000 0.554 132 Y N 1.309 121.549 120.300 -0.100 0.000 2.242 132 Y HA -0.044 4.506 4.550 -0.001 0.000 0.291 132 Y C 2.657 178.529 175.900 -0.045 0.000 1.137 132 Y CA 1.235 59.310 58.100 -0.042 0.000 1.181 132 Y CB -0.030 38.411 38.460 -0.032 0.000 0.989 132 Y HN 0.147 nan 8.280 nan 0.000 0.527 133 D N -0.899 119.513 120.400 0.019 0.000 2.117 133 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 133 D C 1.866 178.192 176.300 0.043 0.000 0.987 133 D CA 1.461 55.451 54.000 -0.016 0.000 0.829 133 D CB -0.546 40.191 40.800 -0.105 0.000 0.961 133 D HN 0.331 nan 8.370 nan 0.000 0.460 134 Y N 1.370 121.719 120.300 0.083 0.000 2.200 134 Y HA 0.004 4.554 4.550 -0.000 0.000 0.290 134 Y C 2.549 178.494 175.900 0.074 0.000 1.137 134 Y CA 0.209 58.347 58.100 0.064 0.000 1.163 134 Y CB -1.178 37.305 38.460 0.038 0.000 0.988 134 Y HN -0.080 nan 8.280 nan 0.000 0.518 135 A N -0.005 122.935 122.820 0.200 0.000 1.902 135 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 135 A C 2.269 179.932 177.584 0.130 0.000 1.181 135 A CA 1.641 53.776 52.037 0.164 0.000 0.623 135 A CB -1.080 18.000 19.000 0.134 0.000 0.818 135 A HN 0.393 nan 8.150 nan 0.000 0.443 136 L N 0.467 121.752 121.223 0.103 0.000 2.046 136 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 136 L C 2.032 178.882 176.870 -0.032 0.000 1.077 136 L CA 2.669 57.525 54.840 0.026 0.000 0.747 136 L CB -0.650 41.427 42.059 0.030 0.000 0.896 136 L HN 0.562 nan 8.230 nan 0.000 0.432 137 D N -1.220 119.205 120.400 0.042 0.000 2.117 137 D HA -0.285 4.354 4.640 -0.001 0.000 0.197 137 D C 2.109 178.383 176.300 -0.042 0.000 0.987 137 D CA 1.388 55.400 54.000 0.020 0.000 0.829 137 D CB -0.120 40.747 40.800 0.112 0.000 0.961 137 D HN 0.414 nan 8.370 nan 0.000 0.460 138 F N 1.458 121.340 119.950 -0.113 0.000 2.146 138 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 138 F C 2.383 177.941 175.800 -0.403 0.000 1.096 138 F CA 1.544 59.437 58.000 -0.178 0.000 1.275 138 F CB -0.383 38.554 39.000 -0.106 0.000 1.008 138 F HN -0.003 nan 8.300 nan 0.000 0.480 139 A N 0.686 123.238 122.820 -0.446 0.000 1.883 139 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 139 A C 2.282 179.417 177.584 -0.747 0.000 1.186 139 A CA 2.146 53.538 52.037 -1.076 0.000 0.624 139 A CB -1.276 17.262 19.000 -0.770 0.000 0.822 139 A HN 0.486 nan 8.150 nan 0.000 0.444 140 I N 0.661 120.912 120.570 -0.532 0.000 2.286 140 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 140 I C 2.886 178.741 176.117 -0.436 0.000 1.115 140 I CA 1.554 62.511 61.300 -0.572 0.000 1.392 140 I CB -0.259 37.471 38.000 -0.450 0.000 1.065 140 I HN 0.553 nan 8.210 nan 0.000 0.418 141 S N 0.312 115.760 115.700 -0.419 0.000 2.382 141 S HA -0.168 4.301 4.470 -0.001 0.000 0.228 141 S C 1.842 176.211 174.600 -0.385 0.000 1.027 141 S CA 0.906 58.879 58.200 -0.378 0.000 0.991 141 S CB -0.293 62.628 63.200 -0.464 0.000 0.823 141 S HN 0.391 nan 8.310 nan 0.000 0.469 142 E N 1.676 121.577 120.200 -0.497 0.000 2.072 142 E HA 0.062 4.411 4.350 -0.001 0.000 0.190 142 E C 2.210 178.718 176.600 -0.154 0.000 0.982 142 E CA 0.843 57.060 56.400 -0.305 0.000 0.803 142 E CB -0.481 29.076 29.700 -0.238 0.000 0.755 142 E HN 0.560 nan 8.360 nan 0.000 0.453 143 L N 0.755 121.856 121.223 -0.203 0.000 2.131 143 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 143 L C 2.572 179.432 176.870 -0.017 0.000 1.092 143 L CA 1.091 55.877 54.840 -0.091 0.000 0.759 143 L CB -0.422 41.517 42.059 -0.200 0.000 0.903 143 L HN 0.132 nan 8.230 nan 0.000 0.435 144 Q N 0.139 119.907 119.800 -0.053 0.000 2.124 144 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 144 Q C 2.199 178.197 176.000 -0.004 0.000 0.977 144 Q CA 1.409 57.221 55.803 0.014 0.000 0.850 144 Q CB 0.005 28.737 28.738 -0.010 0.000 0.901 144 Q HN 0.457 nan 8.270 nan 0.000 0.429 145 K N 0.285 120.662 120.400 -0.038 0.000 2.148 145 K HA -0.081 4.239 4.320 -0.001 0.000 0.204 145 K C 1.972 178.573 176.600 0.002 0.000 1.050 145 K CA 0.908 57.181 56.287 -0.024 0.000 0.942 145 K CB 0.006 32.482 32.500 -0.041 0.000 0.724 145 K HN 0.207 nan 8.250 nan 0.000 0.446 146 I N 1.270 121.848 120.570 0.013 0.000 2.202 146 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 146 I C 2.363 178.500 176.117 0.033 0.000 1.091 146 I CA 1.332 62.651 61.300 0.032 0.000 1.368 146 I CB -0.284 37.746 38.000 0.050 0.000 1.058 146 I HN 0.205 nan 8.210 nan 0.000 0.410 147 Q N 0.623 120.448 119.800 0.043 0.000 2.096 147 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 147 Q C 2.380 178.395 176.000 0.024 0.000 0.982 147 Q CA 1.444 57.272 55.803 0.042 0.000 0.850 147 Q CB -0.162 28.613 28.738 0.061 0.000 0.901 147 Q HN 0.530 nan 8.270 nan 0.000 0.422 148 L N -0.455 120.779 121.223 0.019 0.000 2.093 148 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 148 L C 2.341 179.216 176.870 0.010 0.000 1.085 148 L CA 1.008 55.855 54.840 0.011 0.000 0.755 148 L CB -0.648 41.415 42.059 0.005 0.000 0.904 148 L HN 0.334 nan 8.230 nan 0.000 0.435 149 G N -0.522 108.286 108.800 0.012 0.000 2.471 149 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.219 149 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.219 149 G C 1.346 176.254 174.900 0.012 0.000 1.125 149 G CA 0.198 45.305 45.100 0.012 0.000 0.775 149 G HN 0.423 nan 8.290 nan 0.000 0.548 150 E N -0.354 119.854 120.200 0.014 0.000 2.481 150 E HA 0.151 4.500 4.350 -0.001 0.000 0.195 150 E C 2.230 178.834 176.600 0.007 0.000 1.047 150 E CA -0.062 56.345 56.400 0.011 0.000 0.867 150 E CB -0.011 29.697 29.700 0.014 0.000 0.858 150 E HN 0.423 nan 8.360 nan 0.000 0.513 151 M N 0.130 119.734 119.600 0.007 0.000 2.349 151 M HA -0.003 4.477 4.480 -0.001 0.000 0.266 151 M C 0.930 177.232 176.300 0.003 0.000 1.076 151 M CA 0.947 56.250 55.300 0.004 0.000 1.126 151 M CB 0.228 32.829 32.600 0.003 0.000 1.392 151 M HN 0.192 nan 8.290 nan 0.000 0.440 152 M N 0.000 119.602 119.600 0.004 0.000 2.572 152 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 152 M CA 0.000 nan 55.300 nan 0.000 0.988 152 M CB 0.000 nan 32.600 nan 0.000 1.302 152 M HN 0.000 nan 8.290 nan 0.000 0.411