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 1q04_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAEE DATA SEQUENCE NGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.026 58.000 0.044 0.000 1.383 1 F CB 0.000 39.019 39.000 0.032 0.000 1.145 2 N N 3.304 122.000 118.700 -0.006 0.000 2.411 2 N HA 0.433 5.172 4.740 -0.001 0.000 0.259 2 N C -0.532 174.887 175.510 -0.151 0.000 1.103 2 N CA 0.133 53.155 53.050 -0.046 0.000 0.954 2 N CB 1.516 40.012 38.487 0.015 0.000 1.085 2 N HN 0.312 nan 8.380 nan 0.000 0.485 3 L N 3.794 124.892 121.223 -0.209 0.000 2.334 3 L HA 0.536 4.876 4.340 -0.001 0.000 0.275 3 L C -1.842 174.961 176.870 -0.111 0.000 1.036 3 L CA -1.843 52.865 54.840 -0.219 0.000 0.807 3 L CB 1.478 43.362 42.059 -0.292 0.000 1.231 3 L HN 0.245 nan 8.230 nan 0.000 0.438 4 P HA 0.288 nan 4.420 nan 0.000 0.276 4 P C -2.617 174.642 177.300 -0.069 0.000 1.244 4 P CA -1.170 61.894 63.100 -0.061 0.000 0.801 4 P CB 0.190 31.861 31.700 -0.048 0.000 1.006 5 P HA 0.426 nan 4.420 nan 0.000 0.277 5 P C 0.228 177.476 177.300 -0.086 0.000 1.271 5 P CA 0.279 63.340 63.100 -0.066 0.000 0.795 5 P CB 0.381 32.054 31.700 -0.045 0.000 1.101 6 G N 0.315 109.054 108.800 -0.101 0.000 2.483 6 G HA2 0.130 4.089 3.960 -0.001 0.000 0.521 6 G HA3 0.130 4.089 3.960 -0.001 0.000 0.521 6 G C -1.140 173.621 174.900 -0.231 0.000 1.278 6 G CA -0.126 44.899 45.100 -0.126 0.000 0.965 6 G HN 1.078 nan 8.290 nan 0.000 0.504 7 N N -3.509 115.016 118.700 -0.292 0.000 3.364 7 N HA 0.612 5.352 4.740 -0.001 0.000 0.294 7 N C -0.420 174.805 175.510 -0.476 0.000 1.562 7 N CA -0.702 52.050 53.050 -0.497 0.000 0.862 7 N CB 0.379 38.723 38.487 -0.238 0.000 1.691 7 N HN 0.577 nan 8.380 nan 0.000 0.572 8 Y N -0.605 119.719 120.300 0.040 0.000 2.584 8 Y HA 0.476 5.025 4.550 -0.001 0.000 0.254 8 Y C 1.196 177.116 175.900 0.033 0.000 1.177 8 Y CA -0.659 57.467 58.100 0.043 0.000 1.216 8 Y CB 0.144 38.639 38.460 0.058 0.000 1.172 8 Y HN 0.417 nan 8.280 nan 0.000 0.529 9 K N 1.064 121.522 120.400 0.097 0.000 2.103 9 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 9 K C 0.338 176.975 176.600 0.061 0.000 1.048 9 K CA 1.268 57.597 56.287 0.071 0.000 0.930 9 K CB 0.071 32.590 32.500 0.032 0.000 0.716 9 K HN 0.266 nan 8.250 nan 0.000 0.444 10 K N 0.586 121.018 120.400 0.054 0.000 2.281 10 K HA 0.311 4.630 4.320 -0.001 0.000 0.242 10 K C -2.643 173.986 176.600 0.048 0.000 0.971 10 K CA -2.301 54.009 56.287 0.039 0.000 0.834 10 K CB 1.605 34.117 32.500 0.019 0.000 1.181 10 K HN -0.149 nan 8.250 nan 0.000 0.435 11 P HA 0.123 nan 4.420 nan 0.000 0.272 11 P C -1.004 176.307 177.300 0.019 0.000 1.230 11 P CA -0.195 62.916 63.100 0.018 0.000 0.788 11 P CB 0.823 32.517 31.700 -0.009 0.000 0.949 12 K N 0.869 121.282 120.400 0.021 0.000 2.466 12 K HA 0.576 4.895 4.320 -0.001 0.000 0.260 12 K C -0.418 176.195 176.600 0.023 0.000 1.011 12 K CA -0.955 55.352 56.287 0.033 0.000 0.871 12 K CB 1.546 34.090 32.500 0.073 0.000 1.404 12 K HN 0.435 nan 8.250 nan 0.000 0.450 13 L N 1.859 123.115 121.223 0.055 0.000 2.317 13 L HA 0.504 4.844 4.340 -0.001 0.000 0.281 13 L C -0.299 176.713 176.870 0.237 0.000 1.024 13 L CA -0.925 53.971 54.840 0.093 0.000 0.810 13 L CB 1.060 43.125 42.059 0.011 0.000 1.240 13 L HN 0.269 nan 8.230 nan 0.000 0.427 14 L N 3.759 125.147 121.223 0.274 0.000 2.283 14 L HA 0.316 4.656 4.340 -0.001 0.000 0.281 14 L C -0.893 176.328 176.870 0.585 0.000 1.033 14 L CA -0.518 54.519 54.840 0.327 0.000 0.848 14 L CB 0.793 42.847 42.059 -0.008 0.000 1.226 14 L HN 0.460 nan 8.230 nan 0.000 0.429 15 Y N 3.778 124.354 120.300 0.460 0.000 2.327 15 Y HA 0.260 4.810 4.550 -0.001 0.000 0.336 15 Y C -0.130 175.853 175.900 0.138 0.000 1.035 15 Y CA -0.478 57.780 58.100 0.262 0.000 1.165 15 Y CB 1.195 39.763 38.460 0.180 0.000 1.181 15 Y HN 0.558 nan 8.280 nan 0.000 0.494 16 C N 5.920 124.809 119.300 -0.685 0.000 2.255 16 C HA 0.352 4.811 4.460 -0.001 0.000 0.326 16 C C 1.258 175.660 174.990 -0.979 0.000 1.258 16 C CA -0.230 58.261 59.018 -0.878 0.000 1.676 16 C CB -0.353 26.916 27.740 -0.785 0.000 2.314 16 C HN 1.072 nan 8.230 nan 0.000 0.509 17 S N 3.543 118.843 115.700 -0.666 0.000 2.481 17 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 17 S C 1.921 176.341 174.600 -0.301 0.000 0.996 17 S CA 1.134 59.099 58.200 -0.391 0.000 0.942 17 S CB -0.359 62.797 63.200 -0.073 0.000 0.768 17 S HN 0.921 nan 8.310 nan 0.000 0.520 18 N N 1.883 120.378 118.700 -0.341 0.000 2.037 18 N HA -0.119 4.621 4.740 -0.001 0.000 0.196 18 N C 1.384 176.801 175.510 -0.154 0.000 1.034 18 N CA 1.957 54.864 53.050 -0.237 0.000 0.861 18 N CB -0.500 37.833 38.487 -0.258 0.000 1.039 18 N HN 0.410 nan 8.380 nan 0.000 0.427 19 G N -3.154 105.570 108.800 -0.127 0.000 3.342 19 G HA2 0.366 4.325 3.960 -0.001 0.000 0.252 19 G HA3 0.366 4.325 3.960 -0.001 0.000 0.252 19 G C 0.391 175.145 174.900 -0.243 0.000 1.011 19 G CA 0.259 45.336 45.100 -0.039 0.000 0.869 19 G HN 0.633 nan 8.290 nan 0.000 0.514 20 G N 0.437 109.020 108.800 -0.361 0.000 2.341 20 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.278 20 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.278 20 G C -0.330 174.190 174.900 -0.633 0.000 1.111 20 G CA 0.092 44.897 45.100 -0.491 0.000 0.982 20 G HN 0.739 nan 8.290 nan 0.000 0.502 21 H N -1.481 117.285 119.070 -0.506 0.000 2.679 21 H HA 0.711 5.267 4.556 -0.000 0.000 0.367 21 H C -0.246 174.877 175.328 -0.341 0.000 1.162 21 H CA -0.818 55.027 56.048 -0.338 0.000 1.181 21 H CB 1.028 30.704 29.762 -0.144 0.000 1.693 21 H HN 0.143 nan 8.280 nan 0.000 0.538 22 F N 1.352 121.443 119.950 0.235 0.000 2.404 22 F HA 0.189 4.715 4.527 -0.001 0.000 0.339 22 F C 0.087 175.991 175.800 0.173 0.000 1.105 22 F CA -0.915 57.217 58.000 0.220 0.000 1.087 22 F CB 0.648 39.759 39.000 0.185 0.000 1.143 22 F HN 0.274 nan 8.300 nan 0.000 0.491 23 L N 4.534 125.955 121.223 0.330 0.000 2.499 23 L HA 0.242 4.582 4.340 -0.001 0.000 0.273 23 L C -0.026 176.917 176.870 0.121 0.000 1.195 23 L CA 0.380 55.316 54.840 0.161 0.000 0.882 23 L CB 0.079 42.134 42.059 -0.007 0.000 1.133 23 L HN 0.710 nan 8.230 nan 0.000 0.483 24 R N 5.310 125.862 120.500 0.086 0.000 2.621 24 R HA 0.609 4.949 4.340 -0.001 0.000 0.292 24 R C -1.472 174.847 176.300 0.032 0.000 0.969 24 R CA -0.648 55.501 56.100 0.082 0.000 0.887 24 R CB 1.091 31.462 30.300 0.118 0.000 1.180 24 R HN 0.740 nan 8.270 nan 0.000 0.450 25 I N 6.433 127.019 120.570 0.028 0.000 2.405 25 I HA 0.232 4.402 4.170 -0.001 0.000 0.280 25 I C -0.126 175.955 176.117 -0.059 0.000 1.027 25 I CA -0.636 60.656 61.300 -0.014 0.000 1.161 25 I CB 1.348 39.331 38.000 -0.028 0.000 1.300 25 I HN 0.453 nan 8.210 nan 0.000 0.463 26 L N 7.547 128.703 121.223 -0.113 0.000 2.452 26 L HA 0.188 4.527 4.340 -0.001 0.000 0.267 26 L C -1.196 175.515 176.870 -0.264 0.000 1.188 26 L CA -1.297 53.375 54.840 -0.281 0.000 0.821 26 L CB 0.390 42.346 42.059 -0.172 0.000 1.102 26 L HN 0.299 nan 8.230 nan 0.000 0.470 27 P HA -0.199 nan 4.420 nan 0.000 0.217 27 P C 0.518 177.768 177.300 -0.083 0.000 1.148 27 P CA 1.241 64.231 63.100 -0.184 0.000 0.828 27 P CB -0.002 31.602 31.700 -0.160 0.000 0.783 28 D N -2.174 118.181 120.400 -0.076 0.000 2.336 28 D HA 0.092 4.732 4.640 -0.001 0.000 0.229 28 D C 1.371 177.672 176.300 0.001 0.000 1.061 28 D CA 0.519 54.502 54.000 -0.028 0.000 0.875 28 D CB -0.967 39.818 40.800 -0.025 0.000 0.904 28 D HN 0.240 nan 8.370 nan 0.000 0.525 29 G N -0.698 108.104 108.800 0.003 0.000 2.175 29 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.244 29 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.244 29 G C 0.454 175.394 174.900 0.066 0.000 0.982 29 G CA 0.272 45.408 45.100 0.060 0.000 0.641 29 G HN 0.471 nan 8.290 nan 0.000 0.527 30 T N 0.649 115.215 114.554 0.020 0.000 2.918 30 T HA 0.511 4.860 4.350 -0.001 0.000 0.302 30 T C 0.221 174.927 174.700 0.011 0.000 1.045 30 T CA 0.270 62.382 62.100 0.019 0.000 1.114 30 T CB 2.312 71.177 68.868 -0.005 0.000 0.965 30 T HN 0.574 nan 8.240 nan 0.000 0.540 31 V N 4.038 123.962 119.914 0.018 0.000 2.656 31 V HA 0.637 4.757 4.120 -0.001 0.000 0.307 31 V C -0.517 175.575 176.094 -0.002 0.000 1.051 31 V CA -0.749 61.554 62.300 0.004 0.000 0.893 31 V CB 1.951 33.776 31.823 0.004 0.000 0.999 31 V HN 1.125 nan 8.190 nan 0.000 0.426 32 D N 2.822 123.221 120.400 -0.001 0.000 3.145 32 D HA 0.566 5.206 4.640 -0.001 0.000 0.345 32 D C -0.307 175.996 176.300 0.005 0.000 1.391 32 D CA -0.096 53.895 54.000 -0.015 0.000 0.930 32 D CB 1.442 42.229 40.800 -0.021 0.000 1.451 32 D HN 0.767 nan 8.370 nan 0.000 0.555 33 G N -1.706 107.076 108.800 -0.030 0.000 2.574 33 G HA2 0.578 4.538 3.960 -0.001 0.000 0.299 33 G HA3 0.578 4.538 3.960 -0.001 0.000 0.299 33 G C -1.355 173.630 174.900 0.141 0.000 1.298 33 G CA -0.450 44.675 45.100 0.042 0.000 0.952 33 G HN 0.564 nan 8.290 nan 0.000 0.477 34 T N -0.920 113.814 114.554 0.301 0.000 2.894 34 T HA 0.429 4.779 4.350 -0.001 0.000 0.309 34 T C 0.503 175.401 174.700 0.331 0.000 1.208 34 T CA -0.670 61.629 62.100 0.331 0.000 1.016 34 T CB 1.624 70.637 68.868 0.242 0.000 1.192 34 T HN 0.393 nan 8.240 nan 0.000 0.491 35 R N 1.143 121.764 120.500 0.202 0.000 2.317 35 R HA 0.136 4.476 4.340 -0.001 0.000 0.208 35 R C -0.268 176.198 176.300 0.277 0.000 0.914 35 R CA -0.163 55.995 56.100 0.096 0.000 1.060 35 R CB 0.162 30.419 30.300 -0.073 0.000 1.015 35 R HN 0.498 nan 8.270 nan 0.000 0.498 36 D N 1.454 122.017 120.400 0.272 0.000 2.374 36 D HA 0.012 4.652 4.640 -0.001 0.000 0.240 36 D C 0.902 177.316 176.300 0.190 0.000 1.229 36 D CA 0.020 54.141 54.000 0.201 0.000 0.895 36 D CB 0.632 41.508 40.800 0.127 0.000 1.046 36 D HN -0.139 nan 8.370 nan 0.000 0.498 37 R N 2.099 122.692 120.500 0.155 0.000 2.237 37 R HA -0.093 4.247 4.340 -0.001 0.000 0.219 37 R C 1.364 177.578 176.300 -0.143 0.000 1.080 37 R CA 0.990 57.012 56.100 -0.130 0.000 0.995 37 R CB 0.116 30.367 30.300 -0.081 0.000 0.875 37 R HN 0.494 nan 8.270 nan 0.000 0.462 38 S N -0.517 115.154 115.700 -0.048 0.000 2.593 38 S HA -0.030 4.440 4.470 -0.001 0.000 0.217 38 S C 0.529 175.093 174.600 -0.059 0.000 0.966 38 S CA -0.353 57.814 58.200 -0.055 0.000 0.914 38 S CB 0.040 63.226 63.200 -0.025 0.000 0.776 38 S HN 0.146 nan 8.310 nan 0.000 0.523 39 D N 1.730 122.106 120.400 -0.039 0.000 2.488 39 D HA -0.010 4.630 4.640 -0.001 0.000 0.238 39 D C 0.481 176.715 176.300 -0.109 0.000 1.138 39 D CA 0.221 54.204 54.000 -0.029 0.000 0.873 39 D CB 0.772 41.602 40.800 0.049 0.000 1.183 39 D HN 0.234 nan 8.370 nan 0.000 0.458 40 Q N 2.325 122.001 119.800 -0.208 0.000 2.444 40 Q HA -0.057 4.283 4.340 -0.001 0.000 0.206 40 Q C 0.376 176.098 176.000 -0.463 0.000 0.948 40 Q CA 0.639 56.236 55.803 -0.344 0.000 0.946 40 Q CB 0.001 28.492 28.738 -0.411 0.000 1.027 40 Q HN 0.595 nan 8.270 nan 0.000 0.513 41 H N -0.516 118.542 119.070 -0.020 0.000 2.528 41 H HA 0.199 4.755 4.556 -0.001 0.000 0.282 41 H C 1.453 176.770 175.328 -0.018 0.000 1.097 41 H CA -0.089 55.948 56.048 -0.019 0.000 1.121 41 H CB 0.251 30.009 29.762 -0.006 0.000 1.590 41 H HN 0.185 nan 8.280 nan 0.000 0.553 42 I N -2.309 118.275 120.570 0.024 0.000 4.018 42 I HA 0.209 4.379 4.170 -0.001 0.000 0.337 42 I C -0.326 175.771 176.117 -0.034 0.000 1.327 42 I CA -0.352 60.959 61.300 0.018 0.000 1.100 42 I CB 0.349 38.353 38.000 0.007 0.000 1.025 42 I HN -0.123 nan 8.210 nan 0.000 0.396 43 Q N 2.911 122.676 119.800 -0.058 0.000 2.307 43 Q HA 0.604 4.944 4.340 -0.001 0.000 0.259 43 Q C -0.974 174.995 176.000 -0.051 0.000 0.998 43 Q CA 0.543 56.307 55.803 -0.064 0.000 0.923 43 Q CB 1.449 30.142 28.738 -0.076 0.000 1.196 43 Q HN 0.439 nan 8.270 nan 0.000 0.416 44 L N 2.101 123.296 121.223 -0.047 0.000 2.365 44 L HA 0.494 4.834 4.340 -0.001 0.000 0.273 44 L C -0.420 176.425 176.870 -0.041 0.000 1.000 44 L CA -1.206 53.597 54.840 -0.060 0.000 0.819 44 L CB 1.911 43.920 42.059 -0.083 0.000 1.284 44 L HN 0.427 nan 8.230 nan 0.000 0.418 45 Q N 2.848 122.616 119.800 -0.053 0.000 2.347 45 Q HA 0.561 4.901 4.340 -0.001 0.000 0.262 45 Q C -1.436 174.557 176.000 -0.012 0.000 0.980 45 Q CA -0.310 55.482 55.803 -0.019 0.000 0.867 45 Q CB 1.478 30.196 28.738 -0.033 0.000 1.242 45 Q HN 0.437 nan 8.270 nan 0.000 0.453 46 L N 2.433 123.678 121.223 0.037 0.000 2.360 46 L HA 0.733 5.073 4.340 -0.001 0.000 0.271 46 L C -0.268 176.534 176.870 -0.112 0.000 1.057 46 L CA 0.078 54.907 54.840 -0.018 0.000 0.803 46 L CB 1.860 43.953 42.059 0.057 0.000 1.207 46 L HN 0.880 nan 8.230 nan 0.000 0.445 47 S N 0.324 115.873 115.700 -0.251 0.000 2.556 47 S HA 0.920 5.389 4.470 -0.001 0.000 0.271 47 S C -0.814 173.565 174.600 -0.368 0.000 1.135 47 S CA -0.766 57.290 58.200 -0.239 0.000 0.858 47 S CB 1.548 64.770 63.200 0.037 0.000 1.114 47 S HN 0.787 nan 8.310 nan 0.000 0.468 48 A N 0.822 123.463 122.820 -0.298 0.000 2.293 48 A HA 0.811 5.130 4.320 -0.001 0.000 0.302 48 A C 0.473 178.053 177.584 -0.007 0.000 1.119 48 A CA -0.205 51.735 52.037 -0.163 0.000 0.823 48 A CB 0.893 19.921 19.000 0.047 0.000 1.097 48 A HN 0.940 nan 8.150 nan 0.000 0.491 49 E N 0.103 120.281 120.200 -0.036 0.000 3.880 49 E HA 0.277 4.627 4.350 -0.001 0.000 0.303 49 E C -0.089 176.522 176.600 0.017 0.000 0.829 49 E CA -0.083 56.310 56.400 -0.011 0.000 1.350 49 E CB 0.063 29.681 29.700 -0.137 0.000 2.520 49 E HN 0.603 nan 8.360 nan 0.000 0.506 50 E N 1.035 121.238 120.200 0.005 0.000 2.369 50 E HA 0.091 4.440 4.350 -0.001 0.000 0.255 50 E C -0.105 176.552 176.600 0.094 0.000 1.172 50 E CA -0.278 56.149 56.400 0.045 0.000 0.932 50 E CB 0.078 29.796 29.700 0.029 0.000 1.040 50 E HN 0.373 nan 8.360 nan 0.000 0.454 51 N N -0.190 118.597 118.700 0.144 0.000 2.411 51 N HA -0.037 4.703 4.740 -0.001 0.000 0.261 51 N C 0.776 176.459 175.510 0.289 0.000 1.248 51 N CA 0.857 54.044 53.050 0.227 0.000 0.885 51 N CB 0.105 38.772 38.487 0.300 0.000 1.062 51 N HN 0.625 nan 8.380 nan 0.000 0.471 52 G N 2.228 111.134 108.800 0.177 0.000 2.199 52 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 52 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 52 G C -0.312 174.646 174.900 0.096 0.000 0.982 52 G CA 0.093 45.242 45.100 0.081 0.000 0.632 52 G HN 0.661 nan 8.290 nan 0.000 0.529 53 E N -0.150 120.096 120.200 0.078 0.000 2.204 53 E HA 0.636 4.986 4.350 -0.001 0.000 0.276 53 E C 0.120 176.682 176.600 -0.063 0.000 0.974 53 E CA -0.384 56.016 56.400 -0.001 0.000 0.815 53 E CB 2.693 32.352 29.700 -0.069 0.000 1.119 53 E HN 0.875 nan 8.360 nan 0.000 0.393 54 V N -0.567 119.303 119.914 -0.073 0.000 3.114 54 V HA 0.538 4.657 4.120 -0.001 0.000 0.308 54 V C -1.583 174.443 176.094 -0.113 0.000 1.168 54 V CA -0.953 61.273 62.300 -0.123 0.000 1.015 54 V CB 1.189 32.996 31.823 -0.026 0.000 1.050 54 V HN 0.561 nan 8.190 nan 0.000 0.433 55 Y N 1.647 121.967 120.300 0.033 0.000 2.446 55 Y HA 0.789 5.338 4.550 -0.001 0.000 0.338 55 Y C 0.090 176.031 175.900 0.069 0.000 1.055 55 Y CA -1.088 57.096 58.100 0.139 0.000 1.101 55 Y CB 2.052 40.632 38.460 0.200 0.000 1.221 55 Y HN 0.603 nan 8.280 nan 0.000 0.460 56 I N 3.595 124.317 120.570 0.253 0.000 2.411 56 I HA 0.352 4.522 4.170 -0.001 0.000 0.284 56 I C -0.681 175.417 176.117 -0.031 0.000 1.012 56 I CA -0.674 60.625 61.300 -0.001 0.000 1.119 56 I CB 1.407 39.282 38.000 -0.208 0.000 1.261 56 I HN 0.406 nan 8.210 nan 0.000 0.448 57 K N 4.296 124.619 120.400 -0.128 0.000 2.324 57 K HA 0.431 4.751 4.320 -0.001 0.000 0.253 57 K C -0.342 176.135 176.600 -0.204 0.000 0.932 57 K CA -0.496 55.617 56.287 -0.290 0.000 0.799 57 K CB 2.004 34.183 32.500 -0.535 0.000 1.154 57 K HN 0.514 nan 8.250 nan 0.000 0.425 58 S N 1.942 117.529 115.700 -0.188 0.000 2.498 58 S HA -0.013 4.456 4.470 -0.001 0.000 0.281 58 S C 1.208 175.744 174.600 -0.108 0.000 1.265 58 S CA 0.069 58.206 58.200 -0.104 0.000 1.071 58 S CB 0.516 63.684 63.200 -0.054 0.000 0.894 58 S HN 0.731 nan 8.310 nan 0.000 0.491 59 T N 2.057 116.564 114.554 -0.078 0.000 2.985 59 T HA -0.015 4.335 4.350 -0.001 0.000 0.266 59 T C 1.430 176.097 174.700 -0.054 0.000 1.076 59 T CA 1.010 63.067 62.100 -0.072 0.000 1.135 59 T CB -0.280 68.552 68.868 -0.060 0.000 0.890 59 T HN 0.641 nan 8.240 nan 0.000 0.480 60 E N 1.952 122.131 120.200 -0.035 0.000 2.112 60 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 60 E C 2.217 178.830 176.600 0.022 0.000 0.979 60 E CA 1.681 58.072 56.400 -0.016 0.000 0.814 60 E CB -0.304 29.374 29.700 -0.036 0.000 0.762 60 E HN 0.751 nan 8.360 nan 0.000 0.460 61 T N -5.023 109.548 114.554 0.029 0.000 2.971 61 T HA 0.349 4.698 4.350 -0.001 0.000 0.252 61 T C 1.556 176.238 174.700 -0.031 0.000 1.022 61 T CA 0.530 62.642 62.100 0.019 0.000 0.980 61 T CB 0.577 69.466 68.868 0.035 0.000 1.044 61 T HN 0.278 nan 8.240 nan 0.000 0.501 62 G N 1.388 110.138 108.800 -0.084 0.000 2.176 62 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 62 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 62 G C -0.068 174.697 174.900 -0.226 0.000 0.979 62 G CA 0.120 45.130 45.100 -0.151 0.000 0.641 62 G HN 0.708 nan 8.290 nan 0.000 0.530 63 Q N -0.529 119.185 119.800 -0.144 0.000 2.373 63 Q HA 0.514 4.853 4.340 -0.001 0.000 0.255 63 Q C -0.549 175.325 176.000 -0.211 0.000 0.980 63 Q CA -0.074 55.674 55.803 -0.091 0.000 0.882 63 Q CB 0.623 29.350 28.738 -0.018 0.000 1.249 63 Q HN 0.432 nan 8.270 nan 0.000 0.438 64 Y N 0.834 121.109 120.300 -0.041 0.000 2.342 64 Y HA 0.242 4.792 4.550 -0.001 0.000 0.334 64 Y C -0.050 175.811 175.900 -0.066 0.000 1.067 64 Y CA -0.899 57.179 58.100 -0.036 0.000 1.128 64 Y CB 0.851 39.294 38.460 -0.027 0.000 1.200 64 Y HN 0.502 nan 8.280 nan 0.000 0.464 65 L N 3.442 124.723 121.223 0.097 0.000 2.453 65 L HA 0.562 4.902 4.340 -0.001 0.000 0.272 65 L C -0.238 176.713 176.870 0.134 0.000 1.182 65 L CA 0.318 55.169 54.840 0.018 0.000 0.858 65 L CB -0.190 41.816 42.059 -0.089 0.000 1.120 65 L HN 0.732 nan 8.230 nan 0.000 0.474 66 A N 6.133 128.889 122.820 -0.106 0.000 2.587 66 A HA 0.709 5.028 4.320 -0.001 0.000 0.293 66 A C -1.201 176.372 177.584 -0.017 0.000 1.087 66 A CA -0.678 51.269 52.037 -0.151 0.000 0.692 66 A CB 1.371 19.960 19.000 -0.685 0.000 1.291 66 A HN 0.771 nan 8.150 nan 0.000 0.407 67 M N 2.472 122.205 119.600 0.222 0.000 2.190 67 M HA 0.424 4.903 4.480 -0.001 0.000 0.312 67 M C -0.854 175.712 176.300 0.443 0.000 0.990 67 M CA -0.604 54.908 55.300 0.354 0.000 0.927 67 M CB 1.077 33.920 32.600 0.406 0.000 1.571 67 M HN 0.945 nan 8.290 nan 0.000 0.427 68 D N 2.097 122.780 120.400 0.472 0.000 2.414 68 D HA 0.033 4.672 4.640 -0.001 0.000 0.251 68 D C 0.800 177.284 176.300 0.307 0.000 1.252 68 D CA -0.192 54.024 54.000 0.361 0.000 0.999 68 D CB 0.339 41.226 40.800 0.145 0.000 1.093 68 D HN 0.597 nan 8.370 nan 0.000 0.515 69 T N -1.683 113.027 114.554 0.259 0.000 2.897 69 T HA -0.141 4.209 4.350 -0.001 0.000 0.271 69 T C 0.481 175.315 174.700 0.224 0.000 1.084 69 T CA 1.207 63.469 62.100 0.270 0.000 1.123 69 T CB -0.431 68.552 68.868 0.192 0.000 0.865 69 T HN 0.340 nan 8.240 nan 0.000 0.496 70 D N -0.378 120.094 120.400 0.121 0.000 2.424 70 D HA 0.300 4.940 4.640 -0.001 0.000 0.220 70 D C 1.371 177.551 176.300 -0.201 0.000 1.150 70 D CA 0.608 54.623 54.000 0.025 0.000 0.831 70 D CB 0.187 40.987 40.800 0.000 0.000 0.981 70 D HN 0.517 nan 8.370 nan 0.000 0.500 71 G N 0.995 109.652 108.800 -0.239 0.000 2.159 71 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.256 71 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.256 71 G C 0.276 175.055 174.900 -0.201 0.000 0.977 71 G CA -0.123 44.652 45.100 -0.542 0.000 0.652 71 G HN 0.337 nan 8.290 nan 0.000 0.531 72 L N 0.720 121.921 121.223 -0.037 0.000 2.312 72 L HA 0.550 4.890 4.340 -0.001 0.000 0.281 72 L C 1.100 178.071 176.870 0.168 0.000 1.070 72 L CA -0.937 53.923 54.840 0.034 0.000 0.805 72 L CB 1.177 43.254 42.059 0.031 0.000 1.174 72 L HN 0.028 nan 8.230 nan 0.000 0.434 73 L N 3.950 125.252 121.223 0.132 0.000 2.397 73 L HA 0.319 4.658 4.340 -0.001 0.000 0.271 73 L C -0.540 176.461 176.870 0.219 0.000 1.148 73 L CA -0.186 54.746 54.840 0.155 0.000 0.825 73 L CB 0.432 42.528 42.059 0.060 0.000 1.117 73 L HN 0.509 nan 8.230 nan 0.000 0.456 74 Y N 0.175 120.521 120.300 0.076 0.000 2.638 74 Y HA 0.741 5.290 4.550 -0.001 0.000 0.335 74 Y C -0.273 175.671 175.900 0.074 0.000 1.155 74 Y CA -1.494 56.640 58.100 0.057 0.000 1.046 74 Y CB 1.157 39.650 38.460 0.054 0.000 1.303 74 Y HN 0.462 nan 8.280 nan 0.000 0.460 75 G N 1.008 109.870 108.800 0.104 0.000 2.322 75 G HA2 0.451 4.410 3.960 -0.001 0.000 0.309 75 G HA3 0.451 4.410 3.960 -0.001 0.000 0.309 75 G C -1.131 173.853 174.900 0.139 0.000 1.121 75 G CA -0.559 44.553 45.100 0.020 0.000 0.886 75 G HN 0.700 nan 8.290 nan 0.000 0.447 76 S N 1.076 116.813 115.700 0.061 0.000 2.509 76 S HA 0.259 4.728 4.470 -0.001 0.000 0.297 76 S C 1.087 175.812 174.600 0.207 0.000 1.118 76 S CA -0.703 57.625 58.200 0.213 0.000 1.074 76 S CB 1.455 64.751 63.200 0.160 0.000 1.038 76 S HN 0.541 nan 8.310 nan 0.000 0.498 77 Q N 1.684 121.591 119.800 0.177 0.000 2.230 77 Q HA 0.043 4.383 4.340 -0.001 0.000 0.202 77 Q C 0.828 176.931 176.000 0.172 0.000 0.963 77 Q CA 0.885 56.775 55.803 0.145 0.000 0.866 77 Q CB -0.237 28.558 28.738 0.095 0.000 0.931 77 Q HN 0.873 nan 8.270 nan 0.000 0.452 78 T N -1.411 113.216 114.554 0.122 0.000 2.906 78 T HA 0.524 4.874 4.350 -0.001 0.000 0.295 78 T C -2.867 171.706 174.700 -0.213 0.000 1.061 78 T CA -2.206 59.894 62.100 0.000 0.000 1.000 78 T CB 2.766 71.622 68.868 -0.020 0.000 1.103 78 T HN -0.179 nan 8.240 nan 0.000 0.486 79 P HA 0.315 nan 4.420 nan 0.000 0.281 79 P C -1.193 175.936 177.300 -0.285 0.000 1.252 79 P CA -0.249 62.385 63.100 -0.776 0.000 0.778 79 P CB 0.620 31.554 31.700 -1.276 0.000 0.895 80 N N 0.659 119.283 118.700 -0.127 0.000 3.157 80 N HA 0.167 4.907 4.740 -0.001 0.000 0.291 80 N C 0.613 176.120 175.510 -0.004 0.000 1.515 80 N CA -0.852 52.177 53.050 -0.035 0.000 0.807 80 N CB 0.321 38.811 38.487 0.005 0.000 1.672 80 N HN 0.173 nan 8.380 nan 0.000 0.592 81 E N -0.463 119.724 120.200 -0.022 0.000 2.265 81 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 81 E C 0.264 176.801 176.600 -0.105 0.000 0.996 81 E CA 1.031 57.391 56.400 -0.065 0.000 0.832 81 E CB -0.118 29.536 29.700 -0.077 0.000 0.756 81 E HN 0.602 nan 8.360 nan 0.000 0.491 82 E N -0.440 119.733 120.200 -0.044 0.000 2.481 82 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 82 E C 1.351 177.852 176.600 -0.165 0.000 1.047 82 E CA 0.146 56.521 56.400 -0.042 0.000 0.867 82 E CB 0.186 29.976 29.700 0.150 0.000 0.858 82 E HN 0.255 nan 8.360 nan 0.000 0.513 83 C N 0.746 119.976 119.300 -0.116 0.000 2.696 83 C HA 0.229 4.688 4.460 -0.001 0.000 0.264 83 C C 0.968 175.855 174.990 -0.172 0.000 1.288 83 C CA -0.462 58.542 59.018 -0.024 0.000 1.717 83 C CB -0.687 27.156 27.740 0.172 0.000 1.893 83 C HN 0.262 nan 8.230 nan 0.000 0.577 84 L N 1.092 122.059 121.223 -0.428 0.000 2.292 84 L HA 0.468 4.808 4.340 -0.001 0.000 0.284 84 L C -0.679 175.790 176.870 -0.668 0.000 1.065 84 L CA 0.113 54.644 54.840 -0.515 0.000 0.806 84 L CB 0.696 42.494 42.059 -0.435 0.000 1.175 84 L HN 0.131 nan 8.230 nan 0.000 0.431 85 F N 2.779 122.674 119.950 -0.091 0.000 2.563 85 F HA 0.481 5.008 4.527 -0.001 0.000 0.316 85 F C -0.199 175.617 175.800 0.027 0.000 1.076 85 F CA -0.690 57.321 58.000 0.018 0.000 0.921 85 F CB 1.704 40.777 39.000 0.123 0.000 1.209 85 F HN 0.134 nan 8.300 nan 0.000 0.462 86 L N 2.236 123.582 121.223 0.204 0.000 2.255 86 L HA 0.346 4.686 4.340 -0.001 0.000 0.289 86 L C -0.018 176.903 176.870 0.086 0.000 1.046 86 L CA -0.322 54.585 54.840 0.111 0.000 0.816 86 L CB 0.892 42.990 42.059 0.064 0.000 1.197 86 L HN 0.631 nan 8.230 nan 0.000 0.427 87 E N 5.053 125.282 120.200 0.047 0.000 2.152 87 E HA 0.280 4.629 4.350 -0.001 0.000 0.285 87 E C -0.764 175.746 176.600 -0.150 0.000 1.043 87 E CA -0.623 55.686 56.400 -0.151 0.000 0.839 87 E CB 0.649 30.371 29.700 0.036 0.000 1.069 87 E HN 0.431 nan 8.360 nan 0.000 0.399 88 R N 3.133 123.525 120.500 -0.180 0.000 2.837 88 R HA 0.385 4.724 4.340 -0.001 0.000 0.271 88 R C -0.747 175.523 176.300 -0.051 0.000 0.993 88 R CA -1.147 54.901 56.100 -0.085 0.000 0.931 88 R CB 1.097 31.414 30.300 0.029 0.000 1.206 88 R HN 0.515 nan 8.270 nan 0.000 0.474 89 L N 1.168 122.380 121.223 -0.019 0.000 2.395 89 L HA 0.347 4.686 4.340 -0.001 0.000 0.269 89 L C -0.314 176.614 176.870 0.095 0.000 1.133 89 L CA 0.317 55.171 54.840 0.024 0.000 0.812 89 L CB 0.669 42.734 42.059 0.009 0.000 1.125 89 L HN 0.579 nan 8.230 nan 0.000 0.452 90 E N 2.202 122.492 120.200 0.150 0.000 2.331 90 E HA 0.316 4.665 4.350 -0.001 0.000 0.275 90 E C -0.839 175.909 176.600 0.248 0.000 0.895 90 E CA -0.304 56.213 56.400 0.196 0.000 0.753 90 E CB 1.204 31.026 29.700 0.204 0.000 1.216 90 E HN 0.603 nan 8.360 nan 0.000 0.434 91 E N 2.535 122.855 120.200 0.199 0.000 2.440 91 E HA -0.335 4.014 4.350 -0.001 0.000 0.246 91 E C -0.671 176.045 176.600 0.193 0.000 1.165 91 E CA 0.804 57.326 56.400 0.204 0.000 0.726 91 E CB -1.577 28.291 29.700 0.279 0.000 1.271 91 E HN 0.776 nan 8.360 nan 0.000 0.397 92 N N -2.033 116.752 118.700 0.143 0.000 2.693 92 N HA -0.282 4.458 4.740 -0.001 0.000 0.249 92 N C 0.314 175.910 175.510 0.143 0.000 1.119 92 N CA 1.672 54.786 53.050 0.107 0.000 0.717 92 N CB -0.804 37.726 38.487 0.071 0.000 1.071 92 N HN 0.668 nan 8.380 nan 0.000 0.555 93 H N -2.812 116.258 119.070 0.001 0.000 2.040 93 H HA 0.227 4.783 4.556 -0.001 0.000 0.152 93 H C -0.322 174.911 175.328 -0.159 0.000 0.955 93 H CA 0.170 56.131 56.048 -0.145 0.000 0.849 93 H CB 0.209 29.773 29.762 -0.330 0.000 0.800 93 H HN 0.150 nan 8.280 nan 0.000 0.375 94 Y N 0.999 121.288 120.300 -0.017 0.000 2.289 94 Y HA 0.381 4.931 4.550 -0.001 0.000 0.332 94 Y C 0.207 176.098 175.900 -0.015 0.000 1.324 94 Y CA -0.536 57.530 58.100 -0.057 0.000 1.478 94 Y CB 0.400 38.880 38.460 0.034 0.000 1.378 94 Y HN 0.184 nan 8.280 nan 0.000 0.558 95 N N -0.236 118.598 118.700 0.223 0.000 2.399 95 N HA 0.429 5.169 4.740 -0.001 0.000 0.295 95 N C -0.982 174.571 175.510 0.072 0.000 1.048 95 N CA -0.664 52.425 53.050 0.064 0.000 0.886 95 N CB 1.559 40.091 38.487 0.075 0.000 1.185 95 N HN 0.632 nan 8.380 nan 0.000 0.487 96 T N -1.471 113.015 114.554 -0.115 0.000 2.924 96 T HA 0.630 4.980 4.350 -0.001 0.000 0.291 96 T C -1.152 173.341 174.700 -0.345 0.000 1.045 96 T CA -0.607 61.513 62.100 0.034 0.000 1.015 96 T CB 0.977 69.993 68.868 0.248 0.000 1.103 96 T HN 0.279 nan 8.240 nan 0.000 0.496 97 Y N 0.440 120.892 120.300 0.252 0.000 2.349 97 Y HA 0.547 5.096 4.550 -0.001 0.000 0.324 97 Y C -0.221 175.798 175.900 0.199 0.000 1.005 97 Y CA -1.114 57.068 58.100 0.135 0.000 1.240 97 Y CB 1.204 39.577 38.460 -0.145 0.000 1.117 97 Y HN 0.586 nan 8.280 nan 0.000 0.463 98 I N 2.145 122.835 120.570 0.200 0.000 2.392 98 I HA 0.225 4.394 4.170 -0.001 0.000 0.295 98 I C 0.428 176.670 176.117 0.208 0.000 0.985 98 I CA -0.776 60.505 61.300 -0.032 0.000 1.221 98 I CB 1.638 39.442 38.000 -0.327 0.000 1.366 98 I HN 0.520 nan 8.210 nan 0.000 0.467 99 S N 5.814 121.640 115.700 0.210 0.000 2.515 99 S HA -0.017 4.453 4.470 -0.001 0.000 0.285 99 S C 1.197 175.731 174.600 -0.110 0.000 1.265 99 S CA -0.108 58.113 58.200 0.034 0.000 1.079 99 S CB 0.354 63.697 63.200 0.238 0.000 0.877 99 S HN 0.752 nan 8.310 nan 0.000 0.493 100 K N 4.593 124.850 120.400 -0.239 0.000 2.057 100 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 100 K C 2.105 178.571 176.600 -0.222 0.000 1.049 100 K CA 1.634 57.805 56.287 -0.193 0.000 0.931 100 K CB -0.233 32.140 32.500 -0.212 0.000 0.714 100 K HN 0.738 nan 8.250 nan 0.000 0.440 101 K N -0.272 119.956 120.400 -0.288 0.000 2.063 101 K HA -0.165 4.155 4.320 -0.001 0.000 0.208 101 K C 0.858 177.111 176.600 -0.579 0.000 1.048 101 K CA 1.487 57.523 56.287 -0.419 0.000 0.928 101 K CB 0.000 32.208 32.500 -0.488 0.000 0.713 101 K HN 0.356 nan 8.250 nan 0.000 0.442 102 H N -0.823 118.109 119.070 -0.229 0.000 2.488 102 H HA 0.245 4.801 4.556 -0.001 0.000 0.294 102 H C 1.068 176.186 175.328 -0.349 0.000 1.088 102 H CA 0.386 56.189 56.048 -0.407 0.000 1.086 102 H CB 0.768 30.141 29.762 -0.648 0.000 1.569 102 H HN 0.297 nan 8.280 nan 0.000 0.548 103 A N 1.570 124.286 122.820 -0.173 0.000 1.978 103 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 103 A C 2.319 179.829 177.584 -0.124 0.000 1.170 103 A CA 1.587 53.541 52.037 -0.139 0.000 0.636 103 A CB -0.028 18.909 19.000 -0.106 0.000 0.810 103 A HN 0.424 nan 8.150 nan 0.000 0.448 104 E N 0.757 120.875 120.200 -0.137 0.000 2.268 104 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 104 E C 1.125 177.665 176.600 -0.100 0.000 0.995 104 E CA 1.321 57.663 56.400 -0.096 0.000 0.836 104 E CB -0.371 29.270 29.700 -0.098 0.000 0.763 104 E HN 0.654 nan 8.360 nan 0.000 0.491 105 K N 0.396 120.670 120.400 -0.209 0.000 2.374 105 K HA 0.083 4.402 4.320 -0.001 0.000 0.196 105 K C -0.325 176.271 176.600 -0.007 0.000 1.023 105 K CA 0.030 56.189 56.287 -0.212 0.000 1.103 105 K CB 0.062 32.163 32.500 -0.665 0.000 0.848 105 K HN -0.041 nan 8.250 nan 0.000 0.528 106 N N 0.602 119.290 118.700 -0.021 0.000 2.727 106 N HA -0.159 4.580 4.740 -0.001 0.000 0.251 106 N C -1.640 173.995 175.510 0.208 0.000 1.040 106 N CA 0.748 53.805 53.050 0.011 0.000 0.712 106 N CB -1.207 37.419 38.487 0.231 0.000 0.912 106 N HN 0.236 nan 8.380 nan 0.000 0.545 107 W N 0.656 121.881 121.300 -0.125 0.000 2.335 107 W HA 0.531 5.190 4.660 -0.001 0.000 0.307 107 W C 0.374 176.849 176.519 -0.073 0.000 1.117 107 W CA -0.552 56.799 57.345 0.010 0.000 1.228 107 W CB -0.111 29.373 29.460 0.039 0.000 1.240 107 W HN -0.011 nan 8.180 nan 0.000 0.468 108 F N 1.160 121.244 119.950 0.223 0.000 2.541 108 F HA 0.539 5.066 4.527 -0.001 0.000 0.331 108 F C 0.301 176.194 175.800 0.155 0.000 1.057 108 F CA -1.452 56.650 58.000 0.169 0.000 0.975 108 F CB 0.550 39.586 39.000 0.060 0.000 1.246 108 F HN -0.277 nan 8.300 nan 0.000 0.484 109 V N 1.213 121.348 119.914 0.369 0.000 2.530 109 V HA 0.689 4.809 4.120 -0.001 0.000 0.282 109 V C 0.299 176.585 176.094 0.321 0.000 1.048 109 V CA -0.055 62.346 62.300 0.169 0.000 0.997 109 V CB 0.630 32.372 31.823 -0.135 0.000 0.987 109 V HN 0.885 nan 8.190 nan 0.000 0.477 110 G N 4.302 113.246 108.800 0.239 0.000 2.720 110 G HA2 0.656 4.615 3.960 -0.001 0.000 0.295 110 G HA3 0.656 4.615 3.960 -0.001 0.000 0.295 110 G C -1.808 173.154 174.900 0.103 0.000 1.437 110 G CA -0.689 44.534 45.100 0.204 0.000 0.886 110 G HN 0.571 nan 8.290 nan 0.000 0.509 111 L N 0.900 122.124 121.223 0.001 0.000 2.365 111 L HA 0.523 4.862 4.340 -0.001 0.000 0.273 111 L C 0.302 177.082 176.870 -0.150 0.000 1.000 111 L CA -0.961 53.836 54.840 -0.072 0.000 0.819 111 L CB 2.470 44.490 42.059 -0.064 0.000 1.284 111 L HN 0.406 nan 8.230 nan 0.000 0.418 112 K N 1.297 121.606 120.400 -0.151 0.000 2.102 112 K HA 0.235 4.554 4.320 -0.001 0.000 0.244 112 K C 0.654 177.173 176.600 -0.136 0.000 1.021 112 K CA -0.546 55.658 56.287 -0.139 0.000 0.913 112 K CB 1.053 33.483 32.500 -0.116 0.000 1.062 112 K HN 0.420 nan 8.250 nan 0.000 0.485 113 K N 0.943 121.294 120.400 -0.081 0.000 2.211 113 K HA -0.177 4.142 4.320 -0.001 0.000 0.204 113 K C 1.177 177.813 176.600 0.060 0.000 1.047 113 K CA 1.720 58.002 56.287 -0.008 0.000 0.935 113 K CB -0.182 32.305 32.500 -0.022 0.000 0.728 113 K HN 0.513 nan 8.250 nan 0.000 0.452 114 N N -0.360 118.315 118.700 -0.042 0.000 2.383 114 N HA 0.014 4.754 4.740 -0.001 0.000 0.192 114 N C 0.841 176.224 175.510 -0.211 0.000 1.141 114 N CA 0.791 53.817 53.050 -0.040 0.000 0.851 114 N CB 0.535 38.997 38.487 -0.041 0.000 0.976 114 N HN 0.205 nan 8.380 nan 0.000 0.465 115 G N -0.610 107.835 108.800 -0.592 0.000 2.159 115 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.256 115 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.256 115 G C 0.012 174.676 174.900 -0.394 0.000 0.977 115 G CA 0.467 44.977 45.100 -0.982 0.000 0.652 115 G HN 0.884 nan 8.290 nan 0.000 0.531 116 S N -0.871 114.687 115.700 -0.237 0.000 2.585 116 S HA 0.666 5.136 4.470 -0.001 0.000 0.277 116 S C 0.652 175.185 174.600 -0.113 0.000 1.241 116 S CA -0.269 57.850 58.200 -0.135 0.000 1.041 116 S CB 1.952 65.096 63.200 -0.093 0.000 0.987 116 S HN 0.757 nan 8.310 nan 0.000 0.512 117 C N 2.733 121.991 119.300 -0.071 0.000 2.657 117 C HA 0.382 4.842 4.460 -0.001 0.000 0.404 117 C C 1.045 176.004 174.990 -0.053 0.000 1.291 117 C CA -0.572 58.419 59.018 -0.045 0.000 2.218 117 C CB -0.355 27.372 27.740 -0.020 0.000 2.687 117 C HN 0.827 nan 8.230 nan 0.000 0.634 118 K N 1.329 121.701 120.400 -0.047 0.000 2.144 118 K HA 0.359 4.679 4.320 -0.001 0.000 0.270 118 K C 0.128 176.677 176.600 -0.084 0.000 1.005 118 K CA -0.354 55.892 56.287 -0.069 0.000 0.932 118 K CB 0.827 33.285 32.500 -0.071 0.000 1.021 118 K HN 0.594 nan 8.250 nan 0.000 0.462 119 R N 0.574 120.997 120.500 -0.129 0.000 2.410 119 R HA 0.071 4.410 4.340 -0.001 0.000 0.288 119 R C 1.313 177.411 176.300 -0.336 0.000 1.051 119 R CA 0.183 56.157 56.100 -0.209 0.000 1.021 119 R CB 0.816 30.991 30.300 -0.209 0.000 1.032 119 R HN 0.882 nan 8.270 nan 0.000 0.481 120 G N 4.521 112.988 108.800 -0.555 0.000 2.681 120 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.220 120 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.220 120 G C -1.042 173.265 174.900 -0.989 0.000 1.210 120 G CA 0.701 45.254 45.100 -0.911 0.000 0.783 120 G HN 0.595 nan 8.290 nan 0.000 0.609 121 P HA -0.050 nan 4.420 nan 0.000 0.223 121 P C 1.551 178.802 177.300 -0.081 0.000 1.144 121 P CA 0.831 63.729 63.100 -0.336 0.000 0.783 121 P CB 0.113 31.695 31.700 -0.196 0.000 0.771 122 R N -1.084 119.337 120.500 -0.131 0.000 2.317 122 R HA 0.158 4.498 4.340 -0.001 0.000 0.208 122 R C 0.922 177.219 176.300 -0.005 0.000 0.914 122 R CA 0.445 56.528 56.100 -0.028 0.000 1.060 122 R CB -1.247 29.012 30.300 -0.068 0.000 1.015 122 R HN 0.285 nan 8.270 nan 0.000 0.498 123 T N -0.358 114.204 114.554 0.014 0.000 2.943 123 T HA 0.567 4.916 4.350 -0.001 0.000 0.284 123 T C -0.001 174.782 174.700 0.139 0.000 1.015 123 T CA -0.616 61.471 62.100 -0.023 0.000 1.042 123 T CB 1.938 70.866 68.868 0.100 0.000 1.055 123 T HN 0.418 nan 8.240 nan 0.000 0.500 124 H N -1.024 118.026 119.070 -0.034 0.000 2.987 124 H HA 0.233 4.788 4.556 -0.001 0.000 0.316 124 H C -1.691 173.504 175.328 -0.221 0.000 1.380 124 H CA -0.989 55.081 56.048 0.038 0.000 1.160 124 H CB -0.031 29.799 29.762 0.113 0.000 1.865 124 H HN 0.559 nan 8.280 nan 0.000 0.521 125 Y N 0.461 120.847 120.300 0.142 0.000 2.702 125 Y HA 0.255 4.804 4.550 -0.001 0.000 0.336 125 Y C 1.842 177.767 175.900 0.042 0.000 1.235 125 Y CA 2.801 60.895 58.100 -0.010 0.000 1.492 125 Y CB 0.362 38.918 38.460 0.160 0.000 1.308 125 Y HN 1.059 nan 8.280 nan 0.000 0.589 126 G N 1.231 110.106 108.800 0.124 0.000 2.213 126 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.226 126 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.226 126 G C 0.105 174.970 174.900 -0.059 0.000 0.992 126 G CA -0.158 44.984 45.100 0.069 0.000 0.632 126 G HN 0.554 nan 8.290 nan 0.000 0.511 127 Q N 0.042 119.711 119.800 -0.218 0.000 2.312 127 Q HA 0.517 4.857 4.340 -0.001 0.000 0.236 127 Q C 0.956 176.783 176.000 -0.288 0.000 0.965 127 Q CA -0.500 55.127 55.803 -0.293 0.000 0.894 127 Q CB 0.733 29.192 28.738 -0.465 0.000 1.225 127 Q HN 0.051 nan 8.270 nan 0.000 0.478 128 K N 0.600 120.841 120.400 -0.265 0.000 2.243 128 K HA 0.021 4.340 4.320 -0.001 0.000 0.201 128 K C 1.725 178.107 176.600 -0.364 0.000 1.051 128 K CA 0.856 56.960 56.287 -0.305 0.000 0.970 128 K CB -0.252 32.106 32.500 -0.238 0.000 0.755 128 K HN 0.663 nan 8.250 nan 0.000 0.465 129 A N 2.161 124.788 122.820 -0.322 0.000 2.024 129 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 129 A C 2.034 179.409 177.584 -0.348 0.000 1.164 129 A CA 1.362 53.209 52.037 -0.317 0.000 0.643 129 A CB -0.735 18.122 19.000 -0.238 0.000 0.806 129 A HN 0.450 nan 8.150 nan 0.000 0.451 130 I N -3.068 117.300 120.570 -0.337 0.000 3.684 130 I HA 0.270 4.439 4.170 -0.001 0.000 0.304 130 I C -0.217 175.807 176.117 -0.154 0.000 1.278 130 I CA -0.125 61.058 61.300 -0.195 0.000 1.272 130 I CB -0.156 37.583 38.000 -0.435 0.000 1.029 130 I HN 0.005 nan 8.210 nan 0.000 0.458 131 L N 2.148 123.119 121.223 -0.420 0.000 2.281 131 L HA 0.440 4.780 4.340 -0.001 0.000 0.285 131 L C -0.908 175.676 176.870 -0.477 0.000 1.074 131 L CA -0.145 54.453 54.840 -0.403 0.000 0.817 131 L CB 0.491 42.071 42.059 -0.798 0.000 1.168 131 L HN 0.016 nan 8.230 nan 0.000 0.434 132 F N 3.404 123.420 119.950 0.110 0.000 2.579 132 F HA 0.605 5.132 4.527 -0.001 0.000 0.324 132 F C -0.331 175.648 175.800 0.299 0.000 1.058 132 F CA -0.820 57.299 58.000 0.198 0.000 0.944 132 F CB 1.942 41.090 39.000 0.246 0.000 1.245 132 F HN 0.156 nan 8.300 nan 0.000 0.477 133 L N 4.575 126.091 121.223 0.488 0.000 2.381 133 L HA 0.588 4.927 4.340 -0.001 0.000 0.274 133 L C -2.553 174.515 176.870 0.330 0.000 0.988 133 L CA -2.316 52.723 54.840 0.331 0.000 0.824 133 L CB 2.051 44.298 42.059 0.315 0.000 1.263 133 L HN 0.217 nan 8.230 nan 0.000 0.410 134 P HA 0.303 nan 4.420 nan 0.000 0.287 134 P C -1.271 176.118 177.300 0.148 0.000 1.281 134 P CA -0.222 62.998 63.100 0.200 0.000 0.781 134 P CB 1.052 32.849 31.700 0.161 0.000 0.903 135 L N 5.406 126.724 121.223 0.157 0.000 2.341 135 L HA 0.537 4.876 4.340 -0.001 0.000 0.267 135 L C -2.356 174.545 176.870 0.052 0.000 1.009 135 L CA -2.968 51.933 54.840 0.101 0.000 0.819 135 L CB 2.184 44.324 42.059 0.136 0.000 1.323 135 L HN 0.112 nan 8.230 nan 0.000 0.425 136 P HA 0.043 nan 4.420 nan 0.000 0.269 136 P C -0.454 176.828 177.300 -0.029 0.000 1.215 136 P CA -0.310 62.789 63.100 -0.002 0.000 0.780 136 P CB 0.688 32.384 31.700 -0.007 0.000 0.898 137 V N 0.000 119.890 119.914 -0.040 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 137 V CB 0.000 31.783 31.823 -0.067 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556