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 1k0z_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGXXGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.043 0.000 1.055 2 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 2 S CB 0.000 63.128 63.200 -0.119 0.000 0.593 3 H N 2.679 121.742 119.070 -0.011 0.000 2.722 3 H HA 0.206 4.762 4.556 -0.000 0.000 0.328 3 H C -1.888 173.438 175.328 -0.004 0.000 1.067 3 H CA -1.453 54.590 56.048 -0.007 0.000 1.447 3 H CB 1.112 30.869 29.762 -0.009 0.000 1.469 3 H HN 0.064 nan 8.280 nan 0.000 0.544 4 P HA -0.139 nan 4.420 nan 0.000 0.222 4 P C 0.692 178.027 177.300 0.058 0.000 1.147 4 P CA 0.884 64.033 63.100 0.082 0.000 0.790 4 P CB 0.336 32.077 31.700 0.068 0.000 0.780 5 D N -1.036 119.392 120.400 0.047 0.000 2.309 5 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 5 D C 1.750 178.062 176.300 0.020 0.000 0.968 5 D CA 0.527 54.523 54.000 -0.006 0.000 0.882 5 D CB -0.520 40.218 40.800 -0.104 0.000 0.918 5 D HN 0.066 nan 8.370 nan 0.000 0.503 6 L N 1.301 122.554 121.223 0.050 0.000 2.043 6 L HA -0.204 4.135 4.340 -0.000 0.000 0.212 6 L C 1.609 178.502 176.870 0.038 0.000 1.075 6 L CA 1.643 56.508 54.840 0.042 0.000 0.752 6 L CB -0.596 41.489 42.059 0.043 0.000 0.891 6 L HN -0.022 nan 8.230 nan 0.000 0.432 7 N N -0.260 118.463 118.700 0.038 0.000 2.061 7 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 7 N C 1.839 177.380 175.510 0.051 0.000 1.030 7 N CA 1.310 54.384 53.050 0.040 0.000 0.856 7 N CB -0.282 38.226 38.487 0.034 0.000 1.023 7 N HN 0.334 nan 8.380 nan 0.000 0.424 8 K N 1.317 121.744 120.400 0.044 0.000 2.032 8 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 8 K C 2.113 178.763 176.600 0.083 0.000 1.048 8 K CA 0.550 56.867 56.287 0.050 0.000 0.927 8 K CB -0.799 31.718 32.500 0.029 0.000 0.712 8 K HN 0.128 nan 8.250 nan 0.000 0.441 9 L N 1.304 122.578 121.223 0.084 0.000 2.013 9 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 9 L C 2.126 179.109 176.870 0.189 0.000 1.073 9 L CA 1.557 56.477 54.840 0.134 0.000 0.753 9 L CB -0.536 41.573 42.059 0.083 0.000 0.890 9 L HN 0.096 nan 8.230 nan 0.000 0.432 10 L N -0.521 120.778 121.223 0.128 0.000 2.083 10 L HA -0.209 4.130 4.340 -0.000 0.000 0.209 10 L C 2.554 179.530 176.870 0.176 0.000 1.083 10 L CA 1.796 56.720 54.840 0.140 0.000 0.752 10 L CB -1.409 40.696 42.059 0.077 0.000 0.899 10 L HN 0.480 nan 8.230 nan 0.000 0.433 11 E N -0.275 120.012 120.200 0.146 0.000 2.106 11 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 11 E C 2.360 179.090 176.600 0.217 0.000 0.984 11 E CA 0.757 57.247 56.400 0.150 0.000 0.806 11 E CB -0.008 29.756 29.700 0.106 0.000 0.750 11 E HN 0.441 nan 8.360 nan 0.000 0.458 12 L N 0.055 121.409 121.223 0.218 0.000 2.179 12 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 12 L C 2.370 179.403 176.870 0.271 0.000 1.096 12 L CA 0.296 55.283 54.840 0.245 0.000 0.779 12 L CB -0.393 41.760 42.059 0.157 0.000 0.922 12 L HN 0.373 nan 8.230 nan 0.000 0.443 13 W N 2.745 124.117 121.300 0.119 0.000 2.304 13 W HA -0.206 4.454 4.660 -0.000 0.000 0.315 13 W C -0.653 175.905 176.519 0.064 0.000 1.233 13 W CA 2.020 59.423 57.345 0.096 0.000 1.261 13 W CB -1.300 28.201 29.460 0.068 0.000 1.150 13 W HN 0.127 nan 8.180 nan 0.000 0.494 14 P HA -0.179 nan 4.420 nan 0.000 0.216 14 P C 0.730 177.820 177.300 -0.351 0.000 1.150 14 P CA 2.282 65.253 63.100 -0.214 0.000 0.843 14 P CB -0.333 31.229 31.700 -0.230 0.000 0.787 15 H N -2.142 116.850 119.070 -0.130 0.000 2.436 15 H HA 0.009 4.565 4.556 -0.000 0.000 0.294 15 H C 1.668 176.889 175.328 -0.179 0.000 1.048 15 H CA 0.677 56.656 56.048 -0.116 0.000 1.353 15 H CB -0.659 29.060 29.762 -0.072 0.000 1.414 15 H HN 0.048 nan 8.280 nan 0.000 0.536 16 I N 0.460 120.897 120.570 -0.221 0.000 2.252 16 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 16 I C 2.398 178.257 176.117 -0.430 0.000 1.102 16 I CA 1.171 62.271 61.300 -0.334 0.000 1.385 16 I CB -0.337 37.360 38.000 -0.506 0.000 1.064 16 I HN 0.179 nan 8.210 nan 0.000 0.414 17 Q N 0.859 120.272 119.800 -0.645 0.000 2.124 17 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 17 Q C 2.058 177.939 176.000 -0.199 0.000 0.977 17 Q CA 1.705 57.255 55.803 -0.423 0.000 0.850 17 Q CB -0.186 28.337 28.738 -0.359 0.000 0.901 17 Q HN 0.522 nan 8.270 nan 0.000 0.429 18 E N -1.280 118.830 120.200 -0.150 0.000 2.110 18 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 18 E C 1.610 178.198 176.600 -0.021 0.000 0.988 18 E CA 1.021 57.381 56.400 -0.066 0.000 0.804 18 E CB -0.228 29.451 29.700 -0.035 0.000 0.745 18 E HN 0.416 nan 8.360 nan 0.000 0.458 19 Y N 1.746 121.959 120.300 -0.145 0.000 2.181 19 Y HA -0.276 4.274 4.550 -0.001 0.000 0.288 19 Y C 2.505 178.312 175.900 -0.156 0.000 1.146 19 Y CA 2.012 60.032 58.100 -0.133 0.000 1.164 19 Y CB -0.163 38.212 38.460 -0.142 0.000 0.982 19 Y HN -0.015 nan 8.280 nan 0.000 0.515 20 Q N 0.506 120.212 119.800 -0.157 0.000 2.084 20 Q HA -0.169 4.170 4.340 -0.000 0.000 0.202 20 Q C 1.660 177.555 176.000 -0.174 0.000 0.978 20 Q CA 2.235 57.904 55.803 -0.224 0.000 0.844 20 Q CB -0.478 28.130 28.738 -0.218 0.000 0.898 20 Q HN 0.412 nan 8.270 nan 0.000 0.426 21 D N -0.169 120.155 120.400 -0.127 0.000 2.104 21 D HA -0.160 4.479 4.640 -0.000 0.000 0.194 21 D C 1.789 178.036 176.300 -0.088 0.000 0.994 21 D CA 1.212 55.160 54.000 -0.088 0.000 0.830 21 D CB -0.338 40.423 40.800 -0.065 0.000 0.959 21 D HN 0.303 nan 8.370 nan 0.000 0.452 22 L N 0.868 122.025 121.223 -0.109 0.000 2.046 22 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 22 L C 2.091 178.918 176.870 -0.071 0.000 1.077 22 L CA 1.806 56.599 54.840 -0.079 0.000 0.747 22 L CB -0.818 41.160 42.059 -0.135 0.000 0.896 22 L HN -0.019 nan 8.230 nan 0.000 0.432 23 A N -0.564 122.124 122.820 -0.220 0.000 1.902 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 23 A C 2.273 179.812 177.584 -0.075 0.000 1.181 23 A CA 1.951 53.871 52.037 -0.195 0.000 0.623 23 A CB -0.895 17.930 19.000 -0.291 0.000 0.818 23 A HN 0.504 nan 8.150 nan 0.000 0.443 24 L N -0.677 120.496 121.223 -0.084 0.000 2.042 24 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 24 L C 2.353 179.188 176.870 -0.059 0.000 1.076 24 L CA 1.301 56.104 54.840 -0.062 0.000 0.749 24 L CB -0.395 41.627 42.059 -0.061 0.000 0.893 24 L HN 0.224 nan 8.230 nan 0.000 0.432 25 K N -0.783 119.577 120.400 -0.066 0.000 2.362 25 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 25 K C 1.382 177.813 176.600 -0.282 0.000 1.046 25 K CA 1.079 57.277 56.287 -0.148 0.000 0.952 25 K CB -0.206 32.203 32.500 -0.152 0.000 0.753 25 K HN 0.503 nan 8.250 nan 0.000 0.466 26 H N -0.953 118.065 119.070 -0.086 0.000 2.542 26 H HA 0.137 4.693 4.556 -0.000 0.000 0.283 26 H C 0.678 175.964 175.328 -0.070 0.000 1.059 26 H CA 0.557 56.558 56.048 -0.079 0.000 1.162 26 H CB 0.819 30.523 29.762 -0.097 0.000 1.539 26 H HN 0.331 nan 8.280 nan 0.000 0.543 27 G N 1.724 110.522 108.800 -0.005 0.000 2.137 27 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.237 27 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.237 27 G C 0.096 174.986 174.900 -0.016 0.000 1.002 27 G CA -0.035 45.056 45.100 -0.015 0.000 0.702 27 G HN 0.339 nan 8.290 nan 0.000 0.515 28 I N 1.020 121.574 120.570 -0.027 0.000 2.328 28 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 28 I C 1.218 177.302 176.117 -0.056 0.000 1.012 28 I CA -0.955 60.319 61.300 -0.045 0.000 1.195 28 I CB 1.057 39.015 38.000 -0.070 0.000 1.350 28 I HN -0.014 nan 8.210 nan 0.000 0.464 29 N N 3.449 122.125 118.700 -0.040 0.000 2.142 29 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 29 N C 0.185 175.667 175.510 -0.046 0.000 1.023 29 N CA 1.374 54.403 53.050 -0.035 0.000 0.852 29 N CB 0.226 38.703 38.487 -0.017 0.000 0.998 29 N HN 0.581 nan 8.380 nan 0.000 0.424 30 D N -0.033 120.339 120.400 -0.047 0.000 2.602 30 D HA 0.134 4.774 4.640 -0.000 0.000 0.245 30 D C 1.194 177.441 176.300 -0.088 0.000 1.325 30 D CA -0.386 53.580 54.000 -0.057 0.000 0.952 30 D CB 1.411 42.217 40.800 0.010 0.000 1.317 30 D HN 0.032 nan 8.370 nan 0.000 0.577 31 I N -0.267 120.172 120.570 -0.218 0.000 2.567 31 I HA -0.058 4.112 4.170 -0.000 0.000 0.257 31 I C 0.722 176.799 176.117 -0.065 0.000 1.184 31 I CA 0.791 61.964 61.300 -0.212 0.000 1.451 31 I CB -0.324 37.484 38.000 -0.321 0.000 1.089 31 I HN 0.068 nan 8.210 nan 0.000 0.441 32 F N 1.919 121.903 119.950 0.057 0.000 2.692 32 F HA 0.385 4.912 4.527 -0.001 0.000 0.303 32 F C 0.654 176.473 175.800 0.033 0.000 1.114 32 F CA -0.400 57.632 58.000 0.052 0.000 1.361 32 F CB -0.689 38.355 39.000 0.073 0.000 1.063 32 F HN 0.229 nan 8.300 nan 0.000 0.550 33 Q N -0.840 119.059 119.800 0.166 0.000 2.389 33 Q HA 0.294 4.633 4.340 -0.000 0.000 0.277 33 Q C -0.689 175.343 176.000 0.053 0.000 1.082 33 Q CA -0.859 55.003 55.803 0.098 0.000 0.810 33 Q CB 2.173 30.958 28.738 0.079 0.000 1.374 33 Q HN 0.151 nan 8.270 nan 0.000 0.422 34 D N 1.526 121.948 120.400 0.035 0.000 2.751 34 D HA -0.232 4.407 4.640 -0.000 0.000 0.233 34 D C -0.465 175.834 176.300 -0.002 0.000 1.149 34 D CA 0.887 54.895 54.000 0.014 0.000 0.682 34 D CB -1.035 39.772 40.800 0.011 0.000 1.068 34 D HN 0.702 nan 8.370 nan 0.000 0.429 35 N N -2.698 115.999 118.700 -0.005 0.000 2.753 35 N HA -0.199 4.540 4.740 -0.000 0.000 0.251 35 N C 1.570 177.064 175.510 -0.027 0.000 1.097 35 N CA 1.050 54.072 53.050 -0.045 0.000 0.786 35 N CB -1.319 37.104 38.487 -0.107 0.000 1.137 35 N HN 0.630 nan 8.380 nan 0.000 0.566 36 G N 0.547 109.348 108.800 0.001 0.000 2.574 36 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 36 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 36 G C 1.524 176.419 174.900 -0.007 0.000 1.173 36 G CA 1.656 46.747 45.100 -0.014 0.000 0.772 36 G HN 0.514 nan 8.290 nan 0.000 0.585 37 G N -0.057 108.777 108.800 0.056 0.000 2.509 37 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.218 37 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.218 37 G C 1.801 176.810 174.900 0.181 0.000 1.124 37 G CA 1.147 46.364 45.100 0.197 0.000 0.776 37 G HN 0.504 nan 8.290 nan 0.000 0.547 38 K N -0.708 119.726 120.400 0.056 0.000 2.044 38 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 38 K C 2.260 178.962 176.600 0.169 0.000 1.045 38 K CA 0.437 56.743 56.287 0.031 0.000 0.951 38 K CB -0.295 31.940 32.500 -0.441 0.000 0.738 38 K HN 0.215 nan 8.250 nan 0.000 0.443 39 L N 1.885 123.151 121.223 0.071 0.000 2.079 39 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 39 L C 2.027 178.915 176.870 0.030 0.000 1.081 39 L CA 1.363 56.257 54.840 0.089 0.000 0.752 39 L CB -0.557 41.518 42.059 0.026 0.000 0.896 39 L HN 0.116 nan 8.230 nan 0.000 0.433 40 L N -0.455 120.756 121.223 -0.021 0.000 2.079 40 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 40 L C 2.467 179.272 176.870 -0.107 0.000 1.081 40 L CA 1.845 56.611 54.840 -0.124 0.000 0.752 40 L CB -0.712 41.196 42.059 -0.252 0.000 0.896 40 L HN 0.469 nan 8.230 nan 0.000 0.433 41 Q N -1.270 118.535 119.800 0.009 0.000 2.096 41 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 41 Q C 2.194 178.122 176.000 -0.119 0.000 0.982 41 Q CA 2.003 57.791 55.803 -0.024 0.000 0.850 41 Q CB -0.369 28.402 28.738 0.055 0.000 0.901 41 Q HN 0.479 nan 8.270 nan 0.000 0.422 42 V N 1.238 121.110 119.914 -0.070 0.000 2.295 42 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 42 V C 2.223 178.235 176.094 -0.136 0.000 1.049 42 V CA 1.633 63.862 62.300 -0.119 0.000 1.024 42 V CB -0.593 31.205 31.823 -0.042 0.000 0.648 42 V HN 0.351 nan 8.190 nan 0.000 0.447 43 L N -0.705 120.445 121.223 -0.123 0.000 2.012 43 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 43 L C 2.435 179.200 176.870 -0.176 0.000 1.073 43 L CA 1.629 56.386 54.840 -0.138 0.000 0.748 43 L CB -0.651 41.323 42.059 -0.141 0.000 0.891 43 L HN 0.302 nan 8.230 nan 0.000 0.431 44 L N -0.537 120.543 121.223 -0.238 0.000 2.141 44 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 44 L C 2.448 179.227 176.870 -0.151 0.000 1.094 44 L CA 1.254 55.959 54.840 -0.224 0.000 0.763 44 L CB -0.338 41.579 42.059 -0.236 0.000 0.908 44 L HN 0.264 nan 8.230 nan 0.000 0.437 45 I N -0.407 120.057 120.570 -0.176 0.000 2.406 45 I HA -0.187 3.983 4.170 -0.000 0.000 0.249 45 I C 2.562 178.608 176.117 -0.119 0.000 1.122 45 I CA 1.622 62.819 61.300 -0.172 0.000 1.431 45 I CB -0.288 37.523 38.000 -0.315 0.000 1.087 45 I HN 0.340 nan 8.210 nan 0.000 0.424 46 T N -2.235 112.241 114.554 -0.130 0.000 3.067 46 T HA 0.191 4.541 4.350 -0.000 0.000 0.257 46 T C 1.640 176.284 174.700 -0.093 0.000 1.105 46 T CA 0.510 62.540 62.100 -0.117 0.000 1.104 46 T CB 0.227 68.998 68.868 -0.162 0.000 0.925 46 T HN 0.482 nan 8.240 nan 0.000 0.498 47 G N 1.397 110.151 108.800 -0.076 0.000 2.160 47 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.251 47 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.251 47 G C -0.076 174.809 174.900 -0.025 0.000 1.008 47 G CA 0.347 45.427 45.100 -0.033 0.000 0.724 47 G HN 0.644 nan 8.290 nan 0.000 0.514 48 L N 0.006 121.194 121.223 -0.058 0.000 2.421 48 L HA 0.625 4.964 4.340 -0.000 0.000 0.263 48 L C 0.709 177.582 176.870 0.006 0.000 1.122 48 L CA -0.567 54.244 54.840 -0.049 0.000 0.804 48 L CB 1.355 43.335 42.059 -0.131 0.000 1.150 48 L HN 0.094 nan 8.230 nan 0.000 0.457 49 T N 1.010 115.578 114.554 0.023 0.000 2.794 49 T HA 0.293 4.643 4.350 -0.000 0.000 0.280 49 T C -0.292 174.422 174.700 0.024 0.000 0.987 49 T CA -0.335 61.786 62.100 0.035 0.000 0.993 49 T CB 2.016 70.900 68.868 0.028 0.000 0.939 49 T HN 0.286 nan 8.240 nan 0.000 0.449 50 V N 4.243 124.170 119.914 0.021 0.000 2.924 50 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 50 V C -0.615 175.484 176.094 0.008 0.000 1.073 50 V CA -0.375 61.930 62.300 0.009 0.000 1.098 50 V CB 0.921 32.747 31.823 0.005 0.000 1.000 50 V HN 0.582 nan 8.190 nan 0.000 0.484 51 L N 7.246 128.472 121.223 0.005 0.000 2.322 51 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 51 L C -2.019 174.850 176.870 -0.002 0.000 1.014 51 L CA -2.201 52.641 54.840 0.004 0.000 0.815 51 L CB 1.393 43.456 42.059 0.007 0.000 1.247 51 L HN 0.575 nan 8.230 nan 0.000 0.421 52 P HA 0.055 nan 4.420 nan 0.000 0.256 52 P C 0.510 177.808 177.300 -0.003 0.000 1.173 52 P CA 0.178 63.276 63.100 -0.003 0.000 0.768 52 P CB 0.094 31.792 31.700 -0.003 0.000 0.758 57 N N 1.188 119.881 118.700 -0.011 0.000 2.407 57 N HA 0.177 4.917 4.740 -0.000 0.000 0.250 57 N C -0.214 175.278 175.510 -0.029 0.000 1.236 57 N CA 0.364 53.394 53.050 -0.032 0.000 0.879 57 N CB 0.890 39.369 38.487 -0.014 0.000 1.088 57 N HN 0.422 nan 8.380 nan 0.000 0.450 58 D N 0.188 120.563 120.400 -0.042 0.000 2.423 58 D HA 0.174 4.814 4.640 -0.000 0.000 0.208 58 D C 0.009 176.306 176.300 -0.004 0.000 1.068 58 D CA 0.290 54.271 54.000 -0.033 0.000 0.860 58 D CB 0.609 41.369 40.800 -0.068 0.000 0.992 58 D HN 0.499 nan 8.370 nan 0.000 0.504 59 A N 0.326 123.167 122.820 0.035 0.000 2.602 59 A HA 0.634 4.954 4.320 -0.000 0.000 0.290 59 A C -1.672 176.006 177.584 0.157 0.000 1.114 59 A CA -0.635 51.438 52.037 0.059 0.000 0.683 59 A CB 2.258 21.261 19.000 0.006 0.000 1.281 59 A HN -0.048 nan 8.150 nan 0.000 0.416 60 V N 0.839 120.841 119.914 0.147 0.000 3.012 60 V HA 0.653 4.772 4.120 -0.000 0.000 0.307 60 V C -1.641 174.560 176.094 0.179 0.000 1.166 60 V CA -0.297 62.121 62.300 0.197 0.000 0.974 60 V CB 2.209 34.089 31.823 0.094 0.000 1.040 60 V HN 1.283 nan 8.190 nan 0.000 0.428 61 D N 3.103 123.654 120.400 0.251 0.000 2.478 61 D HA 0.313 4.953 4.640 -0.000 0.000 0.263 61 D C 0.597 176.957 176.300 0.100 0.000 1.153 61 D CA -0.542 53.559 54.000 0.168 0.000 1.038 61 D CB 0.406 41.351 40.800 0.241 0.000 1.120 61 D HN 0.336 nan 8.370 nan 0.000 0.564 62 N N -0.788 117.954 118.700 0.070 0.000 2.519 62 N HA -0.052 4.687 4.740 -0.000 0.000 0.186 62 N C 0.832 176.368 175.510 0.044 0.000 1.062 62 N CA 0.914 53.992 53.050 0.046 0.000 0.910 62 N CB -0.168 38.340 38.487 0.034 0.000 0.958 62 N HN 0.590 nan 8.380 nan 0.000 0.445 63 A N -0.614 122.241 122.820 0.057 0.000 2.423 63 A HA 0.502 4.822 4.320 -0.000 0.000 0.246 63 A C 1.432 179.035 177.584 0.032 0.000 1.278 63 A CA 0.402 52.464 52.037 0.042 0.000 0.903 63 A CB -0.127 18.900 19.000 0.045 0.000 0.997 63 A HN 0.221 nan 8.150 nan 0.000 0.510 64 G N -0.758 108.064 108.800 0.038 0.000 2.159 64 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 64 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 64 G C 0.255 175.156 174.900 0.002 0.000 0.977 64 G CA 0.507 45.620 45.100 0.021 0.000 0.652 64 G HN 0.838 nan 8.290 nan 0.000 0.531 65 Q N 1.379 121.179 119.800 -0.001 0.000 2.295 65 Q HA 0.547 4.886 4.340 -0.000 0.000 0.259 65 Q C 0.357 176.259 176.000 -0.163 0.000 0.976 65 Q CA 0.029 55.763 55.803 -0.115 0.000 0.923 65 Q CB 0.340 28.975 28.738 -0.172 0.000 1.185 65 Q HN 0.565 nan 8.270 nan 0.000 0.410 66 E N 2.987 123.070 120.200 -0.194 0.000 2.319 66 E HA 0.317 4.667 4.350 -0.000 0.000 0.268 66 E C -0.989 175.435 176.600 -0.294 0.000 1.050 66 E CA -0.464 55.871 56.400 -0.109 0.000 0.878 66 E CB 0.879 30.552 29.700 -0.046 0.000 1.066 66 E HN 0.543 nan 8.360 nan 0.000 0.406 67 Y N 0.056 120.334 120.300 -0.036 0.000 2.545 67 Y HA 0.263 4.813 4.550 -0.000 0.000 0.348 67 Y C -0.205 175.585 175.900 -0.182 0.000 1.002 67 Y CA -1.150 56.907 58.100 -0.073 0.000 1.039 67 Y CB 1.670 40.094 38.460 -0.060 0.000 1.271 67 Y HN 0.414 nan 8.280 nan 0.000 0.467 68 E N 1.823 121.910 120.200 -0.189 0.000 2.175 68 E HA 0.528 4.878 4.350 -0.000 0.000 0.278 68 E C -2.068 174.217 176.600 -0.524 0.000 0.969 68 E CA -0.600 55.463 56.400 -0.561 0.000 0.796 68 E CB 1.225 30.111 29.700 -1.356 0.000 1.104 68 E HN 0.486 nan 8.360 nan 0.000 0.395 69 L N 4.755 125.736 121.223 -0.403 0.000 2.349 69 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 69 L C -1.472 175.236 176.870 -0.270 0.000 0.996 69 L CA -0.519 54.141 54.840 -0.300 0.000 0.825 69 L CB 1.153 43.123 42.059 -0.150 0.000 1.243 69 L HN 0.437 nan 8.230 nan 0.000 0.412 70 K N 2.830 123.068 120.400 -0.271 0.000 2.328 70 K HA 0.837 5.157 4.320 -0.000 0.000 0.246 70 K C -0.945 175.781 176.600 0.210 0.000 0.955 70 K CA -0.579 55.686 56.287 -0.036 0.000 0.817 70 K CB 2.156 34.653 32.500 -0.006 0.000 1.208 70 K HN 0.736 nan 8.250 nan 0.000 0.432 71 S N 0.403 116.344 115.700 0.403 0.000 2.579 71 S HA 0.832 5.302 4.470 -0.000 0.000 0.272 71 S C -0.427 174.447 174.600 0.456 0.000 1.141 71 S CA -0.944 57.580 58.200 0.539 0.000 0.843 71 S CB 1.325 64.828 63.200 0.505 0.000 1.122 71 S HN 0.615 nan 8.310 nan 0.000 0.468 72 I N -1.237 119.567 120.570 0.390 0.000 3.093 72 I HA 0.627 4.797 4.170 -0.000 0.000 0.308 72 I C -1.629 174.599 176.117 0.186 0.000 1.303 72 I CA -0.951 60.427 61.300 0.130 0.000 0.975 72 I CB 2.265 40.131 38.000 -0.224 0.000 1.286 72 I HN 0.631 nan 8.210 nan 0.000 0.459 73 N N 3.088 121.845 118.700 0.095 0.000 2.485 73 N HA 0.222 4.962 4.740 -0.000 0.000 0.243 73 N C 0.429 175.968 175.510 0.048 0.000 0.987 73 N CA -0.378 52.736 53.050 0.108 0.000 0.940 73 N CB 1.434 39.956 38.487 0.059 0.000 1.122 73 N HN 0.874 nan 8.380 nan 0.000 0.509 74 I N 3.096 123.702 120.570 0.060 0.000 2.479 74 I HA -0.248 3.921 4.170 -0.000 0.000 0.258 74 I C 1.048 177.173 176.117 0.013 0.000 1.165 74 I CA 1.460 62.771 61.300 0.019 0.000 1.422 74 I CB 0.081 38.109 38.000 0.046 0.000 1.087 74 I HN 0.493 nan 8.210 nan 0.000 0.441 75 D N -0.487 119.930 120.400 0.028 0.000 2.234 75 D HA -0.006 4.633 4.640 -0.000 0.000 0.205 75 D C 2.117 178.423 176.300 0.009 0.000 0.962 75 D CA 1.110 55.122 54.000 0.020 0.000 0.855 75 D CB 0.045 40.861 40.800 0.027 0.000 0.951 75 D HN 0.370 nan 8.370 nan 0.000 0.500 76 L N -1.043 120.184 121.223 0.006 0.000 2.463 76 L HA 0.167 4.506 4.340 -0.000 0.000 0.219 76 L C 0.984 177.848 176.870 -0.010 0.000 1.088 76 L CA 0.272 55.112 54.840 0.001 0.000 0.849 76 L CB 0.628 42.690 42.059 0.005 0.000 1.012 76 L HN -0.099 nan 8.230 nan 0.000 0.468 77 T N -1.539 112.999 114.554 -0.027 0.000 2.786 77 T HA 0.291 4.641 4.350 -0.000 0.000 0.316 77 T C -0.778 173.870 174.700 -0.086 0.000 1.503 77 T CA -0.588 61.484 62.100 -0.047 0.000 1.019 77 T CB 1.466 70.303 68.868 -0.050 0.000 1.415 77 T HN -0.183 nan 8.240 nan 0.000 0.496 78 K N 0.839 121.185 120.400 -0.089 0.000 2.469 78 K HA 0.360 4.680 4.320 -0.000 0.000 0.204 78 K C 0.411 176.921 176.600 -0.150 0.000 1.047 78 K CA -0.112 56.108 56.287 -0.112 0.000 1.072 78 K CB 1.215 33.685 32.500 -0.049 0.000 0.863 78 K HN 0.673 nan 8.250 nan 0.000 0.530 79 G N 0.734 109.434 108.800 -0.167 0.000 2.687 79 G HA2 0.543 4.503 3.960 -0.000 0.000 0.301 79 G HA3 0.543 4.503 3.960 -0.000 0.000 0.301 79 G C -1.150 173.674 174.900 -0.126 0.000 1.416 79 G CA -0.530 44.504 45.100 -0.110 0.000 1.005 79 G HN -0.090 nan 8.290 nan 0.000 0.509 80 F N 1.516 121.534 119.950 0.113 0.000 2.443 80 F HA 0.380 4.907 4.527 -0.001 0.000 0.353 80 F C 1.301 177.191 175.800 0.150 0.000 1.101 80 F CA 0.117 58.232 58.000 0.192 0.000 1.226 80 F CB 1.423 40.651 39.000 0.380 0.000 1.140 80 F HN 0.269 nan 8.300 nan 0.000 0.557 81 S N 0.692 116.563 115.700 0.286 0.000 2.632 81 S HA 0.422 4.891 4.470 -0.000 0.000 0.267 81 S C 0.796 175.503 174.600 0.179 0.000 1.276 81 S CA -0.154 58.127 58.200 0.135 0.000 0.998 81 S CB 1.491 64.710 63.200 0.031 0.000 0.953 81 S HN 0.817 nan 8.310 nan 0.000 0.547 82 T N -1.524 113.072 114.554 0.071 0.000 3.364 82 T HA 0.302 4.652 4.350 -0.000 0.000 0.179 82 T C -0.298 174.487 174.700 0.141 0.000 0.939 82 T CA -0.141 62.068 62.100 0.183 0.000 1.094 82 T CB -0.165 68.795 68.868 0.154 0.000 1.532 82 T HN 0.612 nan 8.240 nan 0.000 0.346 83 H N 0.025 119.072 119.070 -0.039 0.000 2.930 83 H HA 0.412 4.968 4.556 -0.000 0.000 0.371 83 H C 0.056 175.252 175.328 -0.221 0.000 1.169 83 H CA -0.452 55.544 56.048 -0.086 0.000 1.157 83 H CB 1.794 31.566 29.762 0.015 0.000 1.789 83 H HN 0.414 nan 8.280 nan 0.000 0.547 84 H N 2.189 121.256 119.070 -0.005 0.000 2.512 84 H HA 0.040 4.595 4.556 -0.000 0.000 0.279 84 H C 0.140 175.320 175.328 -0.247 0.000 0.999 84 H CA 0.759 56.715 56.048 -0.153 0.000 1.283 84 H CB 0.683 30.256 29.762 -0.315 0.000 1.421 84 H HN 0.441 nan 8.280 nan 0.000 0.554 85 H N 0.185 119.553 119.070 0.497 0.000 2.616 85 H HA 0.144 4.699 4.556 -0.000 0.000 0.229 85 H C 0.119 175.423 175.328 -0.039 0.000 1.418 85 H CA -0.269 55.903 56.048 0.206 0.000 1.248 85 H CB 0.012 29.883 29.762 0.182 0.000 1.822 85 H HN 0.266 nan 8.280 nan 0.000 0.522 86 M N 0.944 120.545 119.600 0.002 0.000 2.211 86 M HA 0.327 4.806 4.480 -0.000 0.000 0.356 86 M C -0.508 175.695 176.300 -0.163 0.000 1.216 86 M CA -0.039 55.133 55.300 -0.214 0.000 1.134 86 M CB 0.826 33.323 32.600 -0.172 0.000 1.564 86 M HN 0.201 nan 8.290 nan 0.000 0.463 87 N N 2.524 121.008 118.700 -0.360 0.000 3.229 87 N HA 0.658 5.398 4.740 -0.000 0.000 0.315 87 N C -2.824 172.291 175.510 -0.657 0.000 1.520 87 N CA -1.959 50.649 53.050 -0.736 0.000 0.769 87 N CB -0.170 37.856 38.487 -0.768 0.000 1.766 87 N HN 0.237 nan 8.380 nan 0.000 0.618 88 P HA -0.081 nan 4.420 nan 0.000 0.219 88 P C 1.063 178.163 177.300 -0.332 0.000 1.146 88 P CA 0.800 63.627 63.100 -0.454 0.000 0.808 88 P CB 0.243 31.683 31.700 -0.433 0.000 0.779 89 V N -0.830 118.860 119.914 -0.373 0.000 2.283 89 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 89 V C 2.215 178.129 176.094 -0.300 0.000 1.039 89 V CA 1.572 63.707 62.300 -0.275 0.000 1.016 89 V CB -1.031 30.646 31.823 -0.244 0.000 0.650 89 V HN -0.008 nan 8.190 nan 0.000 0.449 90 I N -0.089 120.245 120.570 -0.394 0.000 2.208 90 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 90 I C 2.192 177.969 176.117 -0.568 0.000 1.097 90 I CA 1.584 62.558 61.300 -0.543 0.000 1.363 90 I CB -0.536 37.041 38.000 -0.704 0.000 1.051 90 I HN 0.198 nan 8.210 nan 0.000 0.413 91 I N 0.067 120.422 120.570 -0.359 0.000 2.208 91 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 91 I C 2.580 178.556 176.117 -0.236 0.000 1.097 91 I CA 1.394 62.565 61.300 -0.216 0.000 1.363 91 I CB -0.595 37.365 38.000 -0.067 0.000 1.051 91 I HN 0.198 nan 8.210 nan 0.000 0.413 92 A N 0.894 123.598 122.820 -0.194 0.000 1.933 92 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 92 A C 2.302 179.829 177.584 -0.095 0.000 1.175 92 A CA 1.658 53.616 52.037 -0.130 0.000 0.628 92 A CB -0.396 18.537 19.000 -0.112 0.000 0.814 92 A HN 0.358 nan 8.150 nan 0.000 0.444 93 K N -1.453 118.873 120.400 -0.123 0.000 2.025 93 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 93 K C 1.875 178.535 176.600 0.100 0.000 1.049 93 K CA 1.465 57.722 56.287 -0.050 0.000 0.933 93 K CB -0.378 32.055 32.500 -0.112 0.000 0.714 93 K HN 0.486 nan 8.250 nan 0.000 0.438 94 Y N 1.657 121.956 120.300 -0.001 0.000 2.207 94 Y HA -0.159 4.391 4.550 -0.001 0.000 0.287 94 Y C 2.026 177.998 175.900 0.120 0.000 1.156 94 Y CA 1.043 59.240 58.100 0.162 0.000 1.182 94 Y CB -0.486 38.095 38.460 0.201 0.000 0.979 94 Y HN 0.037 nan 8.280 nan 0.000 0.521 95 R N -0.217 120.291 120.500 0.013 0.000 2.237 95 R HA -0.122 4.218 4.340 -0.000 0.000 0.219 95 R C 1.754 178.142 176.300 0.147 0.000 1.080 95 R CA 0.802 56.937 56.100 0.058 0.000 0.995 95 R CB -0.133 30.147 30.300 -0.034 0.000 0.875 95 R HN 0.383 nan 8.270 nan 0.000 0.462 96 Q N 0.283 120.158 119.800 0.125 0.000 2.331 96 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 96 Q C 0.995 177.052 176.000 0.095 0.000 0.944 96 Q CA 0.664 56.520 55.803 0.088 0.000 0.892 96 Q CB 0.460 29.227 28.738 0.048 0.000 0.983 96 Q HN 0.248 nan 8.270 nan 0.000 0.482 97 V N -1.960 118.054 119.914 0.166 0.000 2.914 97 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 97 V C -2.749 173.505 176.094 0.266 0.000 1.084 97 V CA -2.706 59.664 62.300 0.117 0.000 0.963 97 V CB 2.163 34.005 31.823 0.031 0.000 1.025 97 V HN -0.167 nan 8.190 nan 0.000 0.432 98 P HA 0.321 nan 4.420 nan 0.000 0.274 98 P C -1.642 175.966 177.300 0.513 0.000 1.256 98 P CA -0.017 63.268 63.100 0.308 0.000 0.795 98 P CB 0.696 32.509 31.700 0.188 0.000 1.038 99 W N 0.112 121.482 121.300 0.116 0.000 2.736 99 W HA 0.418 5.078 4.660 -0.000 0.000 0.335 99 W C -0.423 176.041 176.519 -0.092 0.000 1.059 99 W CA -0.433 56.872 57.345 -0.067 0.000 1.226 99 W CB 1.035 30.322 29.460 -0.288 0.000 1.416 99 W HN 0.071 nan 8.180 nan 0.000 0.505 100 I N 3.624 124.159 120.570 -0.058 0.000 2.362 100 I HA 0.300 4.469 4.170 -0.000 0.000 0.289 100 I C -0.966 174.986 176.117 -0.275 0.000 0.994 100 I CA -1.310 59.944 61.300 -0.077 0.000 1.158 100 I CB 0.364 38.288 38.000 -0.128 0.000 1.315 100 I HN 0.166 nan 8.210 nan 0.000 0.451 101 F N 4.762 124.718 119.950 0.011 0.000 2.402 101 F HA 0.602 5.129 4.527 -0.000 0.000 0.355 101 F C 0.590 176.431 175.800 0.067 0.000 1.123 101 F CA -0.612 57.313 58.000 -0.126 0.000 1.021 101 F CB 1.681 40.421 39.000 -0.433 0.000 1.160 101 F HN 0.490 nan 8.300 nan 0.000 0.451 102 A N 5.532 128.516 122.820 0.274 0.000 2.276 102 A HA 0.789 5.109 4.320 -0.000 0.000 0.316 102 A C -0.585 177.153 177.584 0.256 0.000 1.229 102 A CA -0.552 51.575 52.037 0.149 0.000 0.851 102 A CB 0.327 19.323 19.000 -0.006 0.000 1.165 102 A HN 0.751 nan 8.150 nan 0.000 0.513 103 I N 3.036 123.676 120.570 0.116 0.000 2.355 103 I HA 0.334 4.503 4.170 -0.000 0.000 0.288 103 I C -1.113 174.990 176.117 -0.022 0.000 0.999 103 I CA -0.347 61.058 61.300 0.175 0.000 1.163 103 I CB 0.907 39.066 38.000 0.264 0.000 1.316 103 I HN 0.631 nan 8.210 nan 0.000 0.454 104 Y N 4.654 125.040 120.300 0.143 0.000 2.496 104 Y HA 0.584 5.134 4.550 -0.000 0.000 0.331 104 Y C 0.286 176.232 175.900 0.077 0.000 1.140 104 Y CA -0.905 57.257 58.100 0.103 0.000 1.166 104 Y CB 1.410 39.920 38.460 0.082 0.000 1.249 104 Y HN 0.430 nan 8.280 nan 0.000 0.479 105 R N 1.233 121.876 120.500 0.239 0.000 2.412 105 R HA 0.505 4.844 4.340 -0.000 0.000 0.304 105 R C 0.412 176.790 176.300 0.129 0.000 1.066 105 R CA 0.476 56.661 56.100 0.143 0.000 0.923 105 R CB 0.258 30.620 30.300 0.104 0.000 1.156 105 R HN 0.970 nan 8.270 nan 0.000 0.513 106 G N 4.207 113.067 108.800 0.100 0.000 2.557 106 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.292 106 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.292 106 G C 0.582 175.521 174.900 0.065 0.000 1.162 106 G CA 0.498 45.636 45.100 0.064 0.000 0.964 106 G HN 0.733 nan 8.290 nan 0.000 0.541 107 I N -0.304 120.306 120.570 0.068 0.000 4.057 107 I HA 0.733 4.903 4.170 -0.000 0.000 0.334 107 I C 1.130 177.339 176.117 0.155 0.000 1.308 107 I CA 0.744 62.080 61.300 0.060 0.000 1.125 107 I CB 0.338 38.358 38.000 0.034 0.000 1.034 107 I HN 0.906 nan 8.210 nan 0.000 0.401 108 A N 2.177 125.107 122.820 0.184 0.000 2.306 108 A HA 0.704 5.024 4.320 -0.000 0.000 0.314 108 A C -0.116 177.627 177.584 0.265 0.000 1.164 108 A CA -0.624 51.533 52.037 0.199 0.000 0.822 108 A CB 0.291 19.361 19.000 0.116 0.000 1.130 108 A HN 0.317 nan 8.150 nan 0.000 0.496 109 I N 0.463 121.128 120.570 0.158 0.000 2.634 109 I HA 0.273 4.442 4.170 -0.000 0.000 0.284 109 I C 0.929 177.107 176.117 0.101 0.000 1.124 109 I CA 0.352 61.600 61.300 -0.085 0.000 1.417 109 I CB 0.252 38.081 38.000 -0.285 0.000 1.396 109 I HN 0.909 nan 8.210 nan 0.000 0.571 110 E N 3.364 123.617 120.200 0.088 0.000 2.256 110 E HA 0.530 4.879 4.350 -0.000 0.000 0.198 110 E C 0.138 176.834 176.600 0.160 0.000 0.908 110 E CA 0.352 56.836 56.400 0.141 0.000 0.915 110 E CB 0.571 30.335 29.700 0.106 0.000 0.890 110 E HN 0.882 nan 8.360 nan 0.000 0.484 111 A N 0.316 123.231 122.820 0.159 0.000 2.612 111 A HA 0.643 4.963 4.320 -0.000 0.000 0.293 111 A C -1.570 176.084 177.584 0.116 0.000 1.075 111 A CA -0.694 51.421 52.037 0.130 0.000 0.680 111 A CB 1.173 20.233 19.000 0.101 0.000 1.279 111 A HN 0.170 nan 8.150 nan 0.000 0.411 112 I N 0.944 121.509 120.570 -0.007 0.000 2.534 112 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 112 I C -1.588 174.450 176.117 -0.132 0.000 1.077 112 I CA -0.326 60.982 61.300 0.013 0.000 1.051 112 I CB 1.897 39.897 38.000 -0.001 0.000 1.234 112 I HN 0.674 nan 8.210 nan 0.000 0.425 113 Y N 4.240 124.623 120.300 0.139 0.000 2.524 113 Y HA 0.632 5.182 4.550 -0.000 0.000 0.344 113 Y C -0.079 175.942 175.900 0.201 0.000 1.012 113 Y CA -0.812 57.373 58.100 0.142 0.000 1.068 113 Y CB 2.090 40.620 38.460 0.116 0.000 1.249 113 Y HN 0.444 nan 8.280 nan 0.000 0.468 114 R N 3.261 123.963 120.500 0.337 0.000 2.534 114 R HA 0.721 5.060 4.340 -0.000 0.000 0.301 114 R C -2.143 174.341 176.300 0.307 0.000 0.961 114 R CA -0.410 55.871 56.100 0.302 0.000 0.871 114 R CB 0.889 31.312 30.300 0.204 0.000 1.170 114 R HN 0.755 nan 8.270 nan 0.000 0.446 115 L N 3.188 124.621 121.223 0.350 0.000 2.354 115 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 115 L C -0.118 176.886 176.870 0.222 0.000 1.005 115 L CA -1.217 53.775 54.840 0.252 0.000 0.819 115 L CB 2.066 44.277 42.059 0.254 0.000 1.311 115 L HN 0.655 nan 8.230 nan 0.000 0.423 116 E N 1.810 122.096 120.200 0.145 0.000 2.280 116 E HA 0.289 4.639 4.350 -0.000 0.000 0.261 116 E C -1.859 174.802 176.600 0.101 0.000 1.088 116 E CA -1.914 54.566 56.400 0.132 0.000 0.915 116 E CB 0.838 30.596 29.700 0.097 0.000 1.141 116 E HN 0.277 nan 8.360 nan 0.000 0.433 117 P HA -0.175 nan 4.420 nan 0.000 0.216 117 P C 1.214 178.555 177.300 0.070 0.000 1.150 117 P CA 1.709 64.901 63.100 0.154 0.000 0.843 117 P CB 0.279 32.089 31.700 0.183 0.000 0.787 118 K N -0.144 120.285 120.400 0.049 0.000 2.152 118 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 118 K C 1.377 177.956 176.600 -0.035 0.000 1.048 118 K CA 1.471 57.766 56.287 0.014 0.000 0.933 118 K CB -0.694 31.818 32.500 0.020 0.000 0.721 118 K HN 0.085 nan 8.250 nan 0.000 0.447 119 D N -0.432 119.944 120.400 -0.041 0.000 2.347 119 D HA -0.040 4.600 4.640 -0.000 0.000 0.215 119 D C 1.063 177.294 176.300 -0.114 0.000 0.976 119 D CA 0.743 54.692 54.000 -0.085 0.000 0.884 119 D CB 0.357 41.139 40.800 -0.030 0.000 0.915 119 D HN 0.265 nan 8.370 nan 0.000 0.526 120 L N 0.161 121.247 121.223 -0.228 0.000 2.858 120 L HA 0.150 4.490 4.340 -0.000 0.000 0.251 120 L C 1.825 178.224 176.870 -0.784 0.000 1.149 120 L CA 0.009 54.528 54.840 -0.535 0.000 0.955 120 L CB 0.506 42.026 42.059 -0.898 0.000 1.289 120 L HN -0.204 nan 8.230 nan 0.000 0.542 121 E N 0.405 120.387 120.200 -0.363 0.000 2.160 121 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 121 E C 1.837 178.294 176.600 -0.238 0.000 0.991 121 E CA 1.347 57.636 56.400 -0.185 0.000 0.810 121 E CB -0.054 29.633 29.700 -0.022 0.000 0.742 121 E HN 0.425 nan 8.360 nan 0.000 0.466 122 F N 0.232 119.937 119.950 -0.408 0.000 2.120 122 F HA -0.297 4.229 4.527 -0.000 0.000 0.300 122 F C 1.700 177.063 175.800 -0.727 0.000 1.095 122 F CA 1.558 59.261 58.000 -0.495 0.000 1.249 122 F CB -0.111 38.583 39.000 -0.510 0.000 0.995 122 F HN -0.002 nan 8.300 nan 0.000 0.480 123 Y N -1.186 118.711 120.300 -0.672 0.000 2.269 123 Y HA -0.103 4.447 4.550 -0.000 0.000 0.294 123 Y C 2.334 177.539 175.900 -1.158 0.000 1.120 123 Y CA 1.513 58.895 58.100 -1.196 0.000 1.159 123 Y CB -1.162 36.371 38.460 -1.545 0.000 1.024 123 Y HN 0.101 nan 8.280 nan 0.000 0.532 124 Y N 0.190 120.189 120.300 -0.501 0.000 2.081 124 Y HA -0.331 4.219 4.550 -0.000 0.000 0.280 124 Y C 2.172 178.012 175.900 -0.100 0.000 1.163 124 Y CA 0.680 58.696 58.100 -0.140 0.000 1.135 124 Y CB -0.254 38.201 38.460 -0.008 0.000 0.970 124 Y HN 0.109 nan 8.280 nan 0.000 0.498 125 D N 0.228 120.609 120.400 -0.032 0.000 2.117 125 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 125 D C 1.952 178.196 176.300 -0.093 0.000 0.987 125 D CA 1.209 55.171 54.000 -0.063 0.000 0.829 125 D CB -0.329 40.392 40.800 -0.132 0.000 0.961 125 D HN 0.277 nan 8.370 nan 0.000 0.460 126 K N -0.035 120.204 120.400 -0.267 0.000 2.026 126 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 126 K C 2.084 178.733 176.600 0.080 0.000 1.048 126 K CA 1.002 57.160 56.287 -0.214 0.000 0.929 126 K CB -0.081 32.144 32.500 -0.458 0.000 0.713 126 K HN 0.126 nan 8.250 nan 0.000 0.439 127 W N 1.620 122.975 121.300 0.092 0.000 2.388 127 W HA -0.067 4.593 4.660 -0.000 0.000 0.294 127 W C 2.002 178.630 176.519 0.182 0.000 1.212 127 W CA 0.634 58.073 57.345 0.156 0.000 1.271 127 W CB -0.874 28.708 29.460 0.204 0.000 1.126 127 W HN 0.344 nan 8.180 nan 0.000 0.535 128 E N 0.317 120.745 120.200 0.381 0.000 2.031 128 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 128 E C 2.282 179.120 176.600 0.397 0.000 0.994 128 E CA 1.450 58.048 56.400 0.331 0.000 0.800 128 E CB -0.088 29.735 29.700 0.204 0.000 0.752 128 E HN 0.030 nan 8.360 nan 0.000 0.447 129 R N 0.588 121.230 120.500 0.236 0.000 2.103 129 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 129 R C 2.391 178.843 176.300 0.255 0.000 1.142 129 R CA 1.856 58.068 56.100 0.188 0.000 0.960 129 R CB -0.119 30.223 30.300 0.070 0.000 0.858 129 R HN 0.006 nan 8.270 nan 0.000 0.439 130 K N -0.772 119.782 120.400 0.257 0.000 2.147 130 K HA -0.213 4.106 4.320 -0.000 0.000 0.205 130 K C 1.821 178.569 176.600 0.247 0.000 1.049 130 K CA 1.482 57.907 56.287 0.230 0.000 0.936 130 K CB -0.203 32.444 32.500 0.245 0.000 0.722 130 K HN 0.249 nan 8.250 nan 0.000 0.446 131 W N 0.616 121.992 121.300 0.126 0.000 2.355 131 W HA -0.222 4.438 4.660 -0.001 0.000 0.309 131 W C 1.433 177.895 176.519 -0.096 0.000 1.206 131 W CA 1.649 58.995 57.345 0.002 0.000 1.284 131 W CB -0.335 29.090 29.460 -0.059 0.000 1.145 131 W HN 0.085 nan 8.180 nan 0.000 0.502 132 Y N -0.117 120.239 120.300 0.094 0.000 2.314 132 Y HA -0.148 4.402 4.550 -0.000 0.000 0.293 132 Y C 2.768 178.650 175.900 -0.030 0.000 1.129 132 Y CA 1.746 59.782 58.100 -0.106 0.000 1.201 132 Y CB -0.998 37.471 38.460 0.015 0.000 0.999 132 Y HN -0.193 nan 8.280 nan 0.000 0.541 133 S N -0.102 115.698 115.700 0.166 0.000 2.338 133 S HA -0.172 4.298 4.470 -0.000 0.000 0.218 133 S C 1.175 175.798 174.600 0.038 0.000 1.032 133 S CA 1.570 59.830 58.200 0.100 0.000 0.999 133 S CB -0.454 62.803 63.200 0.095 0.000 0.905 133 S HN 0.401 nan 8.310 nan 0.000 0.439 134 D N 1.015 121.417 120.400 0.004 0.000 2.390 134 D HA 0.233 4.873 4.640 -0.000 0.000 0.235 134 D C 0.945 177.190 176.300 -0.093 0.000 1.040 134 D CA 0.658 54.638 54.000 -0.034 0.000 0.923 134 D CB -0.633 40.150 40.800 -0.028 0.000 0.886 134 D HN 0.497 nan 8.370 nan 0.000 0.532 135 G N 1.440 110.184 108.800 -0.093 0.000 2.545 135 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.279 135 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.279 135 G C -0.245 174.497 174.900 -0.263 0.000 1.131 135 G CA -0.384 44.656 45.100 -0.099 0.000 1.100 135 G HN 0.387 nan 8.290 nan 0.000 0.525 136 H N -1.695 116.828 119.070 -0.912 0.000 2.557 136 H HA -0.195 4.361 4.556 -0.000 0.000 0.319 136 H C 0.996 175.508 175.328 -1.361 0.000 1.102 136 H CA 1.772 56.723 56.048 -1.828 0.000 1.126 136 H CB -1.185 27.866 29.762 -1.185 0.000 1.498 136 H HN 1.164 nan 8.280 nan 0.000 0.411 137 K N -0.426 119.391 120.400 -0.971 0.000 2.323 137 K HA 0.471 4.791 4.320 -0.000 0.000 0.259 137 K C -0.858 175.694 176.600 -0.080 0.000 0.947 137 K CA -1.126 54.947 56.287 -0.357 0.000 0.819 137 K CB 1.936 34.333 32.500 -0.172 0.000 1.109 137 K HN -0.151 nan 8.250 nan 0.000 0.429 138 D N 3.008 123.561 120.400 0.254 0.000 2.533 138 D HA 0.014 4.653 4.640 -0.000 0.000 0.236 138 D C 0.144 176.592 176.300 0.247 0.000 1.137 138 D CA 0.312 54.551 54.000 0.399 0.000 0.867 138 D CB 0.447 41.463 40.800 0.359 0.000 1.170 138 D HN 0.461 nan 8.370 nan 0.000 0.474 139 I N 2.022 122.724 120.570 0.220 0.000 2.441 139 I HA 0.011 4.180 4.170 -0.000 0.000 0.287 139 I C 0.884 177.025 176.117 0.041 0.000 1.049 139 I CA -0.484 60.876 61.300 0.100 0.000 1.381 139 I CB 0.481 38.501 38.000 0.033 0.000 1.409 139 I HN 0.149 nan 8.210 nan 0.000 0.523 140 N N 5.990 124.709 118.700 0.032 0.000 2.508 140 N HA 0.000 4.740 4.740 -0.000 0.000 0.253 140 N C 0.063 175.569 175.510 -0.007 0.000 1.145 140 N CA 0.089 53.153 53.050 0.024 0.000 0.973 140 N CB -0.232 38.281 38.487 0.043 0.000 1.305 140 N HN 0.543 nan 8.380 nan 0.000 0.506 141 N N 2.251 120.912 118.700 -0.064 0.000 2.652 141 N HA -0.144 4.596 4.740 -0.000 0.000 0.281 141 N C -2.486 172.939 175.510 -0.141 0.000 1.084 141 N CA 0.119 53.073 53.050 -0.160 0.000 0.775 141 N CB -0.164 38.169 38.487 -0.255 0.000 0.923 141 N HN 0.446 nan 8.380 nan 0.000 0.558 142 P HA 0.117 nan 4.420 nan 0.000 0.272 142 P C -0.556 176.693 177.300 -0.084 0.000 1.223 142 P CA 0.156 63.144 63.100 -0.186 0.000 0.784 142 P CB 0.842 32.254 31.700 -0.481 0.000 0.923 143 K N 1.709 122.146 120.400 0.062 0.000 2.166 143 K HA 0.583 4.902 4.320 -0.000 0.000 0.245 143 K C -0.118 176.526 176.600 0.073 0.000 0.967 143 K CA -0.972 55.372 56.287 0.095 0.000 0.863 143 K CB 1.407 33.954 32.500 0.078 0.000 1.107 143 K HN 0.426 nan 8.250 nan 0.000 0.436 144 I N 4.025 124.637 120.570 0.070 0.000 2.355 144 I HA 0.214 4.383 4.170 -0.000 0.000 0.288 144 I C -2.060 174.095 176.117 0.064 0.000 0.999 144 I CA -2.468 58.745 61.300 -0.146 0.000 1.163 144 I CB 1.612 39.544 38.000 -0.114 0.000 1.316 144 I HN 0.301 nan 8.210 nan 0.000 0.454 145 P HA 0.012 nan 4.420 nan 0.000 0.269 145 P C 0.951 178.333 177.300 0.137 0.000 1.209 145 P CA -0.079 63.077 63.100 0.093 0.000 0.776 145 P CB 1.507 33.276 31.700 0.115 0.000 0.876 146 V N 2.717 122.679 119.914 0.080 0.000 2.407 146 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 146 V C 2.266 178.368 176.094 0.012 0.000 1.055 146 V CA 2.043 64.404 62.300 0.102 0.000 1.049 146 V CB -1.177 30.640 31.823 -0.010 0.000 0.662 146 V HN 0.499 nan 8.190 nan 0.000 0.455 147 K N -0.400 120.006 120.400 0.011 0.000 2.097 147 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 147 K C 1.995 178.562 176.600 -0.055 0.000 1.049 147 K CA 1.544 57.810 56.287 -0.035 0.000 0.933 147 K CB -0.769 31.727 32.500 -0.005 0.000 0.717 147 K HN 0.591 nan 8.250 nan 0.000 0.442 148 Y N 0.953 121.211 120.300 -0.071 0.000 2.181 148 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 148 Y C 1.911 177.753 175.900 -0.097 0.000 1.146 148 Y CA 1.583 59.676 58.100 -0.011 0.000 1.164 148 Y CB -0.168 38.335 38.460 0.071 0.000 0.982 148 Y HN -0.063 nan 8.280 nan 0.000 0.515 149 V N -1.692 118.147 119.914 -0.125 0.000 2.427 149 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 149 V C 2.035 177.757 176.094 -0.619 0.000 1.051 149 V CA 2.095 64.133 62.300 -0.436 0.000 1.048 149 V CB -0.806 30.556 31.823 -0.768 0.000 0.666 149 V HN 0.476 nan 8.190 nan 0.000 0.456 150 M N 0.001 119.225 119.600 -0.626 0.000 2.229 150 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 150 M C 2.232 178.276 176.300 -0.427 0.000 1.063 150 M CA 2.058 56.911 55.300 -0.746 0.000 1.114 150 M CB -0.363 31.983 32.600 -0.423 0.000 1.387 150 M HN 0.438 nan 8.290 nan 0.000 0.420 151 E N -0.953 118.985 120.200 -0.436 0.000 2.170 151 E HA -0.082 4.267 4.350 -0.000 0.000 0.191 151 E C 1.683 177.908 176.600 -0.624 0.000 0.981 151 E CA 0.649 56.740 56.400 -0.515 0.000 0.830 151 E CB 0.247 29.556 29.700 -0.651 0.000 0.775 151 E HN 0.555 nan 8.360 nan 0.000 0.470 152 H N -0.978 117.837 119.070 -0.424 0.000 2.592 152 H HA 0.208 4.764 4.556 -0.000 0.000 0.265 152 H C 0.890 176.106 175.328 -0.187 0.000 0.955 152 H CA 0.494 56.324 56.048 -0.364 0.000 1.175 152 H CB 0.510 29.915 29.762 -0.595 0.000 1.433 152 H HN 0.023 nan 8.280 nan 0.000 0.537 153 G N 0.466 109.236 108.800 -0.050 0.000 2.502 153 G HA2 0.290 4.249 3.960 -0.000 0.000 0.305 153 G HA3 0.290 4.249 3.960 -0.000 0.000 0.305 153 G C -0.402 174.624 174.900 0.209 0.000 1.190 153 G CA -0.312 44.856 45.100 0.113 0.000 0.933 153 G HN 0.027 nan 8.290 nan 0.000 0.503 154 T N 0.577 115.260 114.554 0.216 0.000 2.744 154 T HA 0.275 4.625 4.350 -0.000 0.000 0.291 154 T C 0.298 175.071 174.700 0.122 0.000 0.957 154 T CA -0.270 61.917 62.100 0.145 0.000 1.002 154 T CB 1.096 70.023 68.868 0.099 0.000 0.919 154 T HN 0.450 nan 8.240 nan 0.000 0.468 155 K N 4.260 124.661 120.400 0.002 0.000 2.310 155 K HA 0.231 4.550 4.320 -0.000 0.000 0.290 155 K C 1.310 177.801 176.600 -0.182 0.000 1.077 155 K CA -0.334 55.767 56.287 -0.310 0.000 0.922 155 K CB 0.066 32.368 32.500 -0.329 0.000 1.057 155 K HN 0.656 nan 8.250 nan 0.000 0.479 156 I N 1.921 122.395 120.570 -0.160 0.000 3.035 156 I HA 0.146 4.316 4.170 -0.000 0.000 0.271 156 I C 0.250 176.366 176.117 -0.003 0.000 1.190 156 I CA -0.138 61.129 61.300 -0.055 0.000 1.472 156 I CB -0.064 37.923 38.000 -0.022 0.000 1.116 156 I HN 0.463 nan 8.210 nan 0.000 0.443 157 Y N 0.000 120.173 120.300 -0.211 0.000 2.660 157 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 157 Y CA 0.000 57.997 58.100 -0.171 0.000 1.940 157 Y CB 0.000 38.376 38.460 -0.139 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758