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 3pok_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLGYIDTNX XXXXXXDELY PTLQLESVDP DATA SEQUENCE KNYPKKKMEK RFVFNKIEIN NKLEFESAQF PNWYISTSQA ENMPVFLGGT DATA SEQUENCE KGGQDITDFT MQFVSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 P HA 0.670 nan 4.420 nan 0.000 0.282 2 P C -1.267 176.053 177.300 0.033 0.000 1.259 2 P CA -0.475 62.637 63.100 0.020 0.000 0.826 2 P CB 1.687 33.402 31.700 0.025 0.000 1.064 3 V N 1.541 121.484 119.914 0.048 0.000 2.547 3 V HA 0.347 4.484 4.120 0.029 0.000 0.299 3 V C 0.176 176.339 176.094 0.115 0.000 1.040 3 V CA -1.032 61.314 62.300 0.077 0.000 0.913 3 V CB 1.519 33.387 31.823 0.075 0.000 0.992 3 V HN 0.543 nan 8.190 nan 0.000 0.449 4 R N 3.696 124.290 120.500 0.156 0.000 2.442 4 R HA 0.500 4.858 4.340 0.029 0.000 0.291 4 R C -0.632 175.875 176.300 0.346 0.000 1.069 4 R CA 0.270 56.490 56.100 0.201 0.000 1.022 4 R CB 0.603 30.991 30.300 0.146 0.000 0.976 4 R HN 0.840 nan 8.270 nan 0.000 0.443 5 S N 3.593 119.468 115.700 0.292 0.000 2.550 5 S HA 0.519 5.006 4.470 0.029 0.000 0.270 5 S C -1.693 173.050 174.600 0.237 0.000 1.145 5 S CA -0.879 57.480 58.200 0.265 0.000 0.852 5 S CB 1.632 64.918 63.200 0.142 0.000 1.119 5 S HN 0.546 nan 8.310 nan 0.000 0.465 6 L N -0.072 121.261 121.223 0.182 0.000 2.376 6 L HA 0.818 5.176 4.340 0.029 0.000 0.258 6 L C -1.131 175.696 176.870 -0.072 0.000 1.013 6 L CA -0.700 54.184 54.840 0.073 0.000 0.822 6 L CB 1.254 43.437 42.059 0.207 0.000 1.388 6 L HN 0.398 nan 8.230 nan 0.000 0.413 7 N N 0.859 119.414 118.700 -0.241 0.000 2.405 7 N HA 0.791 5.548 4.740 0.029 0.000 0.299 7 N C -0.876 174.459 175.510 -0.292 0.000 1.075 7 N CA -0.184 52.735 53.050 -0.218 0.000 0.884 7 N CB 1.851 40.217 38.487 -0.202 0.000 1.194 7 N HN 1.082 nan 8.380 nan 0.000 0.491 8 C N -1.222 118.005 119.300 -0.121 0.000 3.312 8 C HA 0.754 5.231 4.460 0.029 0.000 0.332 8 C C 0.196 175.222 174.990 0.060 0.000 1.340 8 C CA -0.956 58.028 59.018 -0.057 0.000 1.265 8 C CB 1.038 28.778 27.740 -0.000 0.000 1.563 8 C HN 0.754 nan 8.230 nan 0.000 0.471 9 T N -0.056 114.546 114.554 0.079 0.000 2.948 9 T HA 0.805 5.173 4.350 0.029 0.000 0.285 9 T C -0.708 174.084 174.700 0.154 0.000 1.019 9 T CA -0.727 61.460 62.100 0.145 0.000 1.013 9 T CB 1.189 70.106 68.868 0.081 0.000 1.117 9 T HN 0.868 nan 8.240 nan 0.000 0.533 10 L N 0.574 121.905 121.223 0.179 0.000 2.408 10 L HA 0.639 4.996 4.340 0.029 0.000 0.268 10 L C 0.106 177.103 176.870 0.210 0.000 0.986 10 L CA -1.017 53.901 54.840 0.130 0.000 0.820 10 L CB 2.284 44.268 42.059 -0.125 0.000 1.303 10 L HN 0.593 nan 8.230 nan 0.000 0.411 11 R N 0.850 121.507 120.500 0.261 0.000 2.670 11 R HA 0.362 4.719 4.340 0.029 0.000 0.289 11 R C -1.224 175.240 176.300 0.273 0.000 0.965 11 R CA -0.951 55.289 56.100 0.234 0.000 0.899 11 R CB 2.430 32.812 30.300 0.137 0.000 1.173 11 R HN 0.691 nan 8.270 nan 0.000 0.456 12 D N 0.202 120.668 120.400 0.110 0.000 2.414 12 D HA -0.046 4.611 4.640 0.029 0.000 0.251 12 D C 0.910 177.099 176.300 -0.184 0.000 1.252 12 D CA -0.443 53.388 54.000 -0.282 0.000 0.999 12 D CB 0.532 41.080 40.800 -0.421 0.000 1.093 12 D HN 0.409 nan 8.370 nan 0.000 0.515 13 S N -1.278 114.260 115.700 -0.269 0.000 2.507 13 S HA -0.167 4.321 4.470 0.029 0.000 0.235 13 S C 1.115 175.677 174.600 -0.063 0.000 0.988 13 S CA 0.466 58.583 58.200 -0.138 0.000 0.944 13 S CB -0.381 62.723 63.200 -0.161 0.000 0.762 13 S HN 0.473 nan 8.310 nan 0.000 0.526 14 Q N 0.156 119.922 119.800 -0.057 0.000 2.280 14 Q HA 0.235 4.593 4.340 0.029 0.000 0.201 14 Q C 0.003 176.091 176.000 0.147 0.000 0.890 14 Q CA 0.060 55.889 55.803 0.043 0.000 0.947 14 Q CB 0.065 28.820 28.738 0.028 0.000 1.081 14 Q HN 0.504 nan 8.270 nan 0.000 0.502 15 Q N -0.554 119.284 119.800 0.063 0.000 2.465 15 Q HA -0.155 4.202 4.340 0.029 0.000 0.248 15 Q C -0.643 175.388 176.000 0.051 0.000 0.819 15 Q CA 0.897 56.765 55.803 0.108 0.000 1.219 15 Q CB -1.742 27.104 28.738 0.179 0.000 1.472 15 Q HN 0.428 nan 8.270 nan 0.000 0.630 16 K N 0.521 120.824 120.400 -0.162 0.000 2.218 16 K HA 0.476 4.813 4.320 0.029 0.000 0.276 16 K C 0.366 176.950 176.600 -0.028 0.000 1.022 16 K CA -0.145 55.993 56.287 -0.248 0.000 0.946 16 K CB 0.910 33.195 32.500 -0.359 0.000 1.000 16 K HN -0.043 nan 8.250 nan 0.000 0.468 17 S N 1.732 117.434 115.700 0.005 0.000 2.672 17 S HA 0.407 4.894 4.470 0.029 0.000 0.276 17 S C -0.011 174.627 174.600 0.064 0.000 1.207 17 S CA -0.823 57.411 58.200 0.057 0.000 1.002 17 S CB 0.604 63.832 63.200 0.048 0.000 0.998 17 S HN 0.328 nan 8.310 nan 0.000 0.542 18 L N 2.415 123.692 121.223 0.090 0.000 2.307 18 L HA 0.714 5.072 4.340 0.029 0.000 0.284 18 L C -0.306 176.577 176.870 0.021 0.000 1.023 18 L CA -0.776 54.117 54.840 0.089 0.000 0.810 18 L CB 1.142 43.303 42.059 0.169 0.000 1.231 18 L HN 0.457 nan 8.230 nan 0.000 0.423 19 V N 0.253 120.170 119.914 0.006 0.000 3.130 19 V HA 0.561 4.698 4.120 0.029 0.000 0.310 19 V C -0.034 176.037 176.094 -0.038 0.000 1.158 19 V CA -1.159 61.121 62.300 -0.033 0.000 1.029 19 V CB 2.233 34.044 31.823 -0.019 0.000 1.057 19 V HN 0.596 nan 8.190 nan 0.000 0.436 20 M N 2.502 122.062 119.600 -0.066 0.000 2.245 20 M HA 0.316 4.814 4.480 0.029 0.000 0.344 20 M C 0.393 176.675 176.300 -0.031 0.000 1.170 20 M CA 0.717 55.980 55.300 -0.062 0.000 1.135 20 M CB 0.654 33.199 32.600 -0.092 0.000 1.574 20 M HN 1.015 nan 8.290 nan 0.000 0.452 21 S N 2.257 117.948 115.700 -0.015 0.000 2.259 21 S HA 0.581 5.069 4.470 0.029 0.000 0.181 21 S C -0.006 174.596 174.600 0.003 0.000 1.589 21 S CA 0.340 58.542 58.200 0.003 0.000 1.234 21 S CB -0.284 62.932 63.200 0.027 0.000 1.119 21 S HN 1.226 nan 8.310 nan 0.000 0.458 22 G N 4.980 113.770 108.800 -0.018 0.000 2.795 22 G HA2 -0.143 3.835 3.960 0.029 0.000 0.664 22 G HA3 -0.143 3.835 3.960 0.029 0.000 0.664 22 G C -2.367 172.482 174.900 -0.086 0.000 1.381 22 G CA -0.406 44.679 45.100 -0.025 0.000 0.853 22 G HN 0.453 nan 8.290 nan 0.000 0.545 23 P HA 0.110 nan 4.420 nan 0.000 0.225 23 P C 0.512 177.422 177.300 -0.649 0.000 1.156 23 P CA 1.406 64.240 63.100 -0.443 0.000 0.787 23 P CB 0.005 31.352 31.700 -0.587 0.000 0.802 24 Y N -1.264 119.040 120.300 0.008 0.000 2.715 24 Y HA 0.421 4.988 4.550 0.028 0.000 0.255 24 Y C 0.423 176.342 175.900 0.032 0.000 1.139 24 Y CA -0.571 57.541 58.100 0.020 0.000 1.151 24 Y CB 0.516 38.990 38.460 0.024 0.000 1.201 24 Y HN -0.099 nan 8.280 nan 0.000 0.556 25 E N 0.620 120.879 120.200 0.098 0.000 2.366 25 E HA 0.614 4.981 4.350 0.029 0.000 0.278 25 E C -1.711 174.922 176.600 0.055 0.000 0.923 25 E CA -0.626 55.831 56.400 0.095 0.000 0.761 25 E CB 1.755 31.513 29.700 0.096 0.000 1.231 25 E HN 0.123 nan 8.360 nan 0.000 0.443 26 L N 2.865 124.133 121.223 0.075 0.000 2.330 26 L HA 0.615 4.973 4.340 0.029 0.000 0.271 26 L C -0.264 176.656 176.870 0.084 0.000 1.013 26 L CA -0.792 54.086 54.840 0.063 0.000 0.816 26 L CB 1.616 43.725 42.059 0.084 0.000 1.287 26 L HN 0.549 nan 8.230 nan 0.000 0.435 27 K N 0.887 121.328 120.400 0.068 0.000 2.480 27 K HA 0.931 5.269 4.320 0.029 0.000 0.258 27 K C -1.518 175.126 176.600 0.074 0.000 0.990 27 K CA -0.927 55.407 56.287 0.079 0.000 0.857 27 K CB 2.338 34.872 32.500 0.057 0.000 1.384 27 K HN 0.529 nan 8.250 nan 0.000 0.446 28 A N 1.699 124.563 122.820 0.074 0.000 2.343 28 A HA 0.721 5.058 4.320 0.029 0.000 0.316 28 A C -1.199 176.386 177.584 0.002 0.000 1.104 28 A CA -0.753 51.314 52.037 0.049 0.000 0.768 28 A CB 0.623 19.664 19.000 0.068 0.000 1.213 28 A HN 0.650 nan 8.150 nan 0.000 0.456 29 L N -0.728 120.480 121.223 -0.026 0.000 2.540 29 L HA 0.552 4.910 4.340 0.029 0.000 0.256 29 L C -0.774 176.052 176.870 -0.073 0.000 1.001 29 L CA -1.364 53.445 54.840 -0.051 0.000 0.843 29 L CB -0.070 41.997 42.059 0.013 0.000 1.436 29 L HN 0.684 nan 8.230 nan 0.000 0.410 30 H N 1.203 120.293 119.070 0.032 0.000 2.899 30 H HA 0.623 5.197 4.556 0.030 0.000 0.303 30 H C -0.240 175.102 175.328 0.024 0.000 1.042 30 H CA 0.425 56.489 56.048 0.027 0.000 1.479 30 H CB 0.727 30.501 29.762 0.020 0.000 1.493 30 H HN 0.454 nan 8.280 nan 0.000 0.534 31 L N 2.730 124.034 121.223 0.136 0.000 2.335 31 L HA 0.468 4.826 4.340 0.029 0.000 0.268 31 L C -0.311 176.600 176.870 0.069 0.000 1.016 31 L CA -0.919 53.970 54.840 0.081 0.000 0.805 31 L CB 1.506 43.597 42.059 0.054 0.000 1.311 31 L HN 0.592 nan 8.230 nan 0.000 0.456 32 Q N -0.965 118.862 119.800 0.045 0.000 2.345 32 Q HA 0.471 4.829 4.340 0.029 0.000 0.275 32 Q C 0.198 176.213 176.000 0.024 0.000 1.063 32 Q CA 0.042 55.864 55.803 0.033 0.000 0.819 32 Q CB 2.189 30.942 28.738 0.025 0.000 1.356 32 Q HN 0.780 nan 8.270 nan 0.000 0.418 33 G N 1.455 110.267 108.800 0.021 0.000 2.684 33 G HA2 -0.484 3.494 3.960 0.029 0.000 0.342 33 G HA3 -0.484 3.494 3.960 0.029 0.000 0.342 33 G C 0.887 175.795 174.900 0.013 0.000 1.316 33 G CA 1.201 46.310 45.100 0.016 0.000 0.994 33 G HN 0.740 nan 8.290 nan 0.000 0.541 34 Q N -0.496 119.310 119.800 0.009 0.000 2.234 34 Q HA -0.121 4.237 4.340 0.029 0.000 0.206 34 Q C 1.916 177.918 176.000 0.003 0.000 0.980 34 Q CA 1.919 57.725 55.803 0.005 0.000 0.869 34 Q CB -0.224 28.515 28.738 0.003 0.000 0.912 34 Q HN 0.626 nan 8.270 nan 0.000 0.436 35 D N 0.041 120.445 120.400 0.006 0.000 2.350 35 D HA -0.133 4.524 4.640 0.029 0.000 0.216 35 D C 1.383 177.686 176.300 0.005 0.000 0.968 35 D CA 0.587 54.590 54.000 0.005 0.000 0.894 35 D CB 0.006 40.812 40.800 0.011 0.000 0.909 35 D HN 0.296 nan 8.370 nan 0.000 0.520 36 M N 0.500 120.106 119.600 0.009 0.000 2.358 36 M HA -0.107 4.390 4.480 0.029 0.000 0.264 36 M C 1.664 177.962 176.300 -0.003 0.000 1.064 36 M CA 1.030 56.337 55.300 0.011 0.000 1.093 36 M CB -0.115 32.495 32.600 0.017 0.000 1.401 36 M HN -0.083 nan 8.290 nan 0.000 0.440 37 E N -0.644 119.551 120.200 -0.008 0.000 2.267 37 E HA -0.243 4.125 4.350 0.029 0.000 0.197 37 E C 1.651 178.232 176.600 -0.033 0.000 0.998 37 E CA 1.003 57.391 56.400 -0.020 0.000 0.830 37 E CB 0.020 29.709 29.700 -0.019 0.000 0.751 37 E HN 0.662 nan 8.360 nan 0.000 0.491 38 Q N 0.333 120.117 119.800 -0.027 0.000 2.378 38 Q HA -0.085 4.273 4.340 0.029 0.000 0.205 38 Q C 0.620 176.589 176.000 -0.051 0.000 0.954 38 Q CA 0.261 56.041 55.803 -0.038 0.000 0.901 38 Q CB -0.035 28.689 28.738 -0.025 0.000 0.981 38 Q HN 0.363 nan 8.270 nan 0.000 0.483 39 Q N 1.226 121.001 119.800 -0.041 0.000 2.364 39 Q HA 0.208 4.566 4.340 0.029 0.000 0.267 39 Q C 0.003 175.934 176.000 -0.114 0.000 0.999 39 Q CA -0.463 55.310 55.803 -0.051 0.000 0.886 39 Q CB 0.721 29.453 28.738 -0.010 0.000 1.243 39 Q HN 0.010 nan 8.270 nan 0.000 0.415 40 V N 0.727 120.530 119.914 -0.183 0.000 2.715 40 V HA 0.305 4.442 4.120 0.029 0.000 0.299 40 V C 0.074 175.914 176.094 -0.424 0.000 1.054 40 V CA -0.790 61.291 62.300 -0.364 0.000 1.077 40 V CB 1.089 32.563 31.823 -0.582 0.000 0.972 40 V HN 0.615 nan 8.190 nan 0.000 0.484 41 V N 5.606 125.279 119.914 -0.402 0.000 2.383 41 V HA 0.443 4.581 4.120 0.029 0.000 0.275 41 V C -0.095 175.736 176.094 -0.438 0.000 1.036 41 V CA -0.088 62.026 62.300 -0.310 0.000 0.889 41 V CB 0.600 32.309 31.823 -0.190 0.000 0.985 41 V HN 0.742 nan 8.190 nan 0.000 0.459 42 F N 1.895 121.737 119.950 -0.179 0.000 2.397 42 F HA 0.467 5.015 4.527 0.035 0.000 0.331 42 F C 0.925 176.603 175.800 -0.202 0.000 1.090 42 F CA -0.223 57.645 58.000 -0.219 0.000 1.065 42 F CB 1.584 40.430 39.000 -0.257 0.000 1.184 42 F HN 0.326 nan 8.300 nan 0.000 0.499 43 S N 3.437 119.122 115.700 -0.024 0.000 2.461 43 S HA 0.375 4.862 4.470 0.029 0.000 0.322 43 S C -0.409 174.169 174.600 -0.038 0.000 1.063 43 S CA -0.636 57.534 58.200 -0.050 0.000 1.120 43 S CB 0.605 63.761 63.200 -0.074 0.000 0.968 43 S HN 0.599 nan 8.310 nan 0.000 0.467 44 M N 4.765 124.331 119.600 -0.057 0.000 2.080 44 M HA 0.319 4.816 4.480 0.029 0.000 0.350 44 M C -0.321 175.872 176.300 -0.177 0.000 1.173 44 M CA -0.278 54.935 55.300 -0.144 0.000 1.052 44 M CB 0.271 32.754 32.600 -0.195 0.000 1.577 44 M HN 0.609 nan 8.290 nan 0.000 0.455 45 S N 4.296 119.913 115.700 -0.137 0.000 2.501 45 S HA 0.630 5.118 4.470 0.029 0.000 0.301 45 S C -0.850 173.646 174.600 -0.175 0.000 1.096 45 S CA -0.786 57.384 58.200 -0.051 0.000 1.063 45 S CB 0.917 64.172 63.200 0.093 0.000 1.042 45 S HN 0.561 nan 8.310 nan 0.000 0.494 46 F N 2.346 122.352 119.950 0.095 0.000 2.404 46 F HA 0.451 4.990 4.527 0.019 0.000 0.358 46 F C 0.587 176.430 175.800 0.071 0.000 1.120 46 F CA -0.867 57.186 58.000 0.088 0.000 1.144 46 F CB 1.091 40.137 39.000 0.077 0.000 1.133 46 F HN 0.597 nan 8.300 nan 0.000 0.495 47 V N 0.814 120.837 119.914 0.181 0.000 2.834 47 V HA 0.446 4.584 4.120 0.029 0.000 0.313 47 V C 0.150 176.308 176.094 0.107 0.000 1.060 47 V CA -1.001 61.370 62.300 0.118 0.000 0.989 47 V CB 1.687 33.561 31.823 0.084 0.000 1.041 47 V HN 0.580 nan 8.190 nan 0.000 0.459 48 Q N 2.445 122.287 119.800 0.070 0.000 3.026 48 Q HA 0.384 4.742 4.340 0.029 0.000 0.258 48 Q C 0.329 176.353 176.000 0.039 0.000 1.388 48 Q CA 0.555 56.390 55.803 0.053 0.000 1.000 48 Q CB 0.434 29.192 28.738 0.034 0.000 1.634 48 Q HN 1.085 nan 8.270 nan 0.000 0.571 49 G N 0.477 109.306 108.800 0.049 0.000 3.122 49 G HA2 0.326 4.303 3.960 0.029 0.000 0.180 49 G HA3 0.326 4.303 3.960 0.029 0.000 0.180 49 G C -0.787 174.132 174.900 0.032 0.000 1.279 49 G CA -0.615 44.504 45.100 0.031 0.000 0.987 49 G HN 0.314 nan 8.290 nan 0.000 0.589 50 E N 1.342 121.557 120.200 0.024 0.000 2.003 50 E HA 0.180 4.547 4.350 0.029 0.000 0.279 50 E C -0.566 176.057 176.600 0.037 0.000 1.132 50 E CA 0.171 56.585 56.400 0.023 0.000 0.888 50 E CB 0.803 30.508 29.700 0.009 0.000 1.056 50 E HN 0.303 nan 8.360 nan 0.000 0.399 51 E N 1.874 122.099 120.200 0.042 0.000 2.259 51 E HA 0.172 4.539 4.350 0.029 0.000 0.281 51 E C -0.372 176.251 176.600 0.039 0.000 1.027 51 E CA -0.232 56.198 56.400 0.051 0.000 0.838 51 E CB 1.725 31.458 29.700 0.055 0.000 1.066 51 E HN 0.229 nan 8.360 nan 0.000 0.401 52 S N 1.501 117.226 115.700 0.042 0.000 2.758 52 S HA 0.059 4.547 4.470 0.029 0.000 0.292 52 S C 1.062 175.682 174.600 0.034 0.000 1.131 52 S CA -0.453 57.768 58.200 0.034 0.000 0.997 52 S CB 0.901 64.121 63.200 0.034 0.000 1.111 52 S HN 0.690 nan 8.310 nan 0.000 0.552 53 N N 0.999 119.715 118.700 0.027 0.000 2.272 53 N HA -0.122 4.635 4.740 0.029 0.000 0.185 53 N C 0.116 175.643 175.510 0.029 0.000 1.014 53 N CA 1.949 55.014 53.050 0.025 0.000 0.870 53 N CB -0.063 38.435 38.487 0.018 0.000 0.975 53 N HN 0.575 nan 8.380 nan 0.000 0.433 54 D N -1.032 119.387 120.400 0.032 0.000 2.992 54 D HA 0.271 4.928 4.640 0.029 0.000 0.372 54 D C -1.290 175.034 176.300 0.041 0.000 1.374 54 D CA -0.343 53.677 54.000 0.034 0.000 0.769 54 D CB -0.171 40.644 40.800 0.025 0.000 1.215 54 D HN 0.139 nan 8.370 nan 0.000 0.473 55 K N 1.286 121.716 120.400 0.051 0.000 2.756 55 K HA 0.353 4.691 4.320 0.029 0.000 0.218 55 K C -0.787 175.860 176.600 0.079 0.000 1.057 55 K CA -0.442 55.881 56.287 0.060 0.000 1.056 55 K CB 1.216 33.748 32.500 0.054 0.000 1.235 55 K HN 0.173 nan 8.250 nan 0.000 0.547 56 I N 3.966 124.597 120.570 0.101 0.000 2.297 56 I HA 0.226 4.414 4.170 0.029 0.000 0.291 56 I C -2.225 173.989 176.117 0.163 0.000 1.033 56 I CA -2.407 58.983 61.300 0.151 0.000 1.253 56 I CB 0.912 39.037 38.000 0.208 0.000 1.396 56 I HN 0.135 nan 8.210 nan 0.000 0.476 57 P HA 0.100 nan 4.420 nan 0.000 0.271 57 P C -0.690 176.692 177.300 0.136 0.000 1.226 57 P CA -0.035 63.145 63.100 0.135 0.000 0.765 57 P CB 0.776 32.538 31.700 0.102 0.000 0.835 58 V N 0.342 120.336 119.914 0.134 0.000 3.078 58 V HA 0.956 5.093 4.120 0.029 0.000 0.311 58 V C -0.937 175.254 176.094 0.162 0.000 1.138 58 V CA -1.526 60.803 62.300 0.049 0.000 1.007 58 V CB 1.932 33.712 31.823 -0.073 0.000 1.045 58 V HN 0.529 nan 8.190 nan 0.000 0.432 59 A N 2.757 125.650 122.820 0.122 0.000 2.340 59 A HA 0.940 5.278 4.320 0.029 0.000 0.331 59 A C -0.874 176.820 177.584 0.182 0.000 1.140 59 A CA -0.827 51.362 52.037 0.253 0.000 0.801 59 A CB 1.430 20.569 19.000 0.231 0.000 1.234 59 A HN 1.071 nan 8.150 nan 0.000 0.469 60 L N 2.373 123.732 121.223 0.226 0.000 2.345 60 L HA 0.555 4.913 4.340 0.029 0.000 0.274 60 L C 0.665 177.524 176.870 -0.017 0.000 0.999 60 L CA -0.431 54.403 54.840 -0.010 0.000 0.849 60 L CB 1.675 43.523 42.059 -0.353 0.000 1.220 60 L HN 0.861 nan 8.230 nan 0.000 0.422 61 G N 2.699 111.310 108.800 -0.315 0.000 2.462 61 G HA2 0.634 4.611 3.960 0.029 0.000 0.319 61 G HA3 0.634 4.611 3.960 0.029 0.000 0.319 61 G C -0.932 173.725 174.900 -0.404 0.000 1.171 61 G CA -0.608 43.913 45.100 -0.967 0.000 0.920 61 G HN 0.250 nan 8.290 nan 0.000 0.499 62 L N 1.196 122.157 121.223 -0.437 0.000 2.255 62 L HA 0.321 4.679 4.340 0.029 0.000 0.289 62 L C 0.857 177.539 176.870 -0.313 0.000 1.046 62 L CA -0.454 54.160 54.840 -0.377 0.000 0.816 62 L CB 1.276 43.129 42.059 -0.343 0.000 1.197 62 L HN 0.512 nan 8.230 nan 0.000 0.427 63 K N 3.875 124.109 120.400 -0.277 0.000 2.491 63 K HA -0.053 4.284 4.320 0.029 0.000 0.279 63 K C 0.225 176.726 176.600 -0.164 0.000 1.026 63 K CA 0.469 56.640 56.287 -0.193 0.000 1.070 63 K CB 0.326 32.727 32.500 -0.165 0.000 0.887 63 K HN 0.625 nan 8.250 nan 0.000 0.481 64 E N 1.896 122.024 120.200 -0.121 0.000 3.916 64 E HA -0.254 4.113 4.350 0.029 0.000 0.331 64 E C -0.033 176.509 176.600 -0.097 0.000 0.729 64 E CA 1.521 57.865 56.400 -0.092 0.000 1.222 64 E CB -0.876 28.772 29.700 -0.087 0.000 1.633 64 E HN 0.760 nan 8.360 nan 0.000 0.437 65 K N 0.539 120.862 120.400 -0.128 0.000 2.353 65 K HA 0.118 4.456 4.320 0.029 0.000 0.195 65 K C 0.286 176.831 176.600 -0.091 0.000 1.031 65 K CA 0.028 56.242 56.287 -0.122 0.000 1.079 65 K CB 0.283 32.687 32.500 -0.161 0.000 0.857 65 K HN 0.064 nan 8.250 nan 0.000 0.535 66 N N 1.356 120.009 118.700 -0.078 0.000 2.710 66 N HA -0.209 4.549 4.740 0.029 0.000 0.249 66 N C -0.887 174.618 175.510 -0.007 0.000 1.059 66 N CA 1.016 54.055 53.050 -0.019 0.000 0.720 66 N CB -1.400 37.094 38.487 0.011 0.000 0.983 66 N HN 0.258 nan 8.380 nan 0.000 0.544 67 L N -0.122 121.051 121.223 -0.084 0.000 2.354 67 L HA 0.566 4.923 4.340 0.029 0.000 0.269 67 L C -0.411 176.382 176.870 -0.129 0.000 1.005 67 L CA -0.826 54.001 54.840 -0.022 0.000 0.819 67 L CB 1.475 43.507 42.059 -0.044 0.000 1.311 67 L HN -0.045 nan 8.230 nan 0.000 0.423 68 Y N 1.336 121.648 120.300 0.020 0.000 2.512 68 Y HA 0.456 5.022 4.550 0.027 0.000 0.348 68 Y C -0.212 175.826 175.900 0.230 0.000 0.990 68 Y CA -0.737 57.408 58.100 0.075 0.000 1.033 68 Y CB 2.094 40.494 38.460 -0.100 0.000 1.259 68 Y HN 0.295 nan 8.280 nan 0.000 0.461 69 L N 3.232 124.686 121.223 0.385 0.000 2.426 69 L HA 0.394 4.752 4.340 0.029 0.000 0.271 69 L C 0.056 177.254 176.870 0.547 0.000 1.169 69 L CA 0.088 55.164 54.840 0.394 0.000 0.836 69 L CB 0.505 42.725 42.059 0.268 0.000 1.112 69 L HN 0.738 nan 8.230 nan 0.000 0.465 70 S N 1.291 117.203 115.700 0.353 0.000 2.556 70 S HA 0.567 5.054 4.470 0.029 0.000 0.271 70 S C -1.059 173.576 174.600 0.058 0.000 1.135 70 S CA -0.954 57.312 58.200 0.111 0.000 0.858 70 S CB 1.711 64.802 63.200 -0.181 0.000 1.114 70 S HN 0.546 nan 8.310 nan 0.000 0.468 71 C N 2.469 121.733 119.300 -0.060 0.000 2.281 71 C HA 0.867 5.344 4.460 0.029 0.000 0.323 71 C C -0.345 174.693 174.990 0.080 0.000 1.270 71 C CA -0.408 58.634 59.018 0.041 0.000 1.559 71 C CB -0.202 27.580 27.740 0.071 0.000 2.239 71 C HN 0.737 nan 8.230 nan 0.000 0.488 72 V N 4.406 124.315 119.914 -0.009 0.000 2.888 72 V HA 0.412 4.549 4.120 0.029 0.000 0.309 72 V C -0.256 175.708 176.094 -0.216 0.000 1.114 72 V CA -0.608 61.660 62.300 -0.054 0.000 0.940 72 V CB 1.837 33.607 31.823 -0.089 0.000 1.021 72 V HN 0.714 nan 8.190 nan 0.000 0.426 73 L N 3.519 124.595 121.223 -0.245 0.000 2.455 73 L HA 0.632 4.989 4.340 0.029 0.000 0.272 73 L C 0.975 177.661 176.870 -0.307 0.000 1.174 73 L CA 1.040 55.657 54.840 -0.372 0.000 0.869 73 L CB 0.423 42.301 42.059 -0.302 0.000 1.130 73 L HN 0.960 nan 8.230 nan 0.000 0.474 74 G N 1.934 110.539 108.800 -0.325 0.000 2.677 74 G HA2 0.344 4.322 3.960 0.029 0.000 0.283 74 G HA3 0.344 4.322 3.960 0.029 0.000 0.283 74 G C -1.877 172.831 174.900 -0.319 0.000 1.221 74 G CA -0.554 44.320 45.100 -0.376 0.000 0.851 74 G HN 0.324 nan 8.290 nan 0.000 0.504 75 Y N 0.439 120.751 120.300 0.020 0.000 2.387 75 Y HA 0.619 5.186 4.550 0.030 0.000 0.330 75 Y C 0.983 176.914 175.900 0.052 0.000 1.133 75 Y CA -0.930 57.213 58.100 0.072 0.000 1.152 75 Y CB 1.698 40.185 38.460 0.045 0.000 1.215 75 Y HN 0.556 nan 8.280 nan 0.000 0.466 76 I N -1.761 118.936 120.570 0.212 0.000 2.822 76 I HA 0.338 4.525 4.170 0.029 0.000 0.312 76 I C 0.965 177.099 176.117 0.030 0.000 1.011 76 I CA -0.826 60.523 61.300 0.082 0.000 1.105 76 I CB 1.382 39.399 38.000 0.027 0.000 1.291 76 I HN 0.628 nan 8.210 nan 0.000 0.474 77 D N 2.165 122.561 120.400 -0.007 0.000 2.230 77 D HA -0.378 4.279 4.640 0.029 0.000 0.189 77 D C 1.261 177.530 176.300 -0.052 0.000 1.006 77 D CA 4.123 58.096 54.000 -0.045 0.000 0.853 77 D CB 0.175 40.910 40.800 -0.108 0.000 0.959 77 D HN 1.133 nan 8.370 nan 0.000 0.449 78 T N -5.045 109.464 114.554 -0.075 0.000 5.406 78 T HA -0.126 4.241 4.350 0.029 0.000 0.268 78 T C 0.364 175.020 174.700 -0.074 0.000 2.215 78 T CA 0.508 62.562 62.100 -0.077 0.000 3.797 78 T CB -1.663 67.171 68.868 -0.055 0.000 0.332 78 T HN 0.199 nan 8.240 nan 0.000 0.747 88 E N 1.232 121.467 120.200 0.058 0.000 2.383 88 E HA 0.418 4.786 4.350 0.029 0.000 0.264 88 E C -0.045 176.450 176.600 -0.175 0.000 1.050 88 E CA 0.012 56.354 56.400 -0.097 0.000 0.896 88 E CB 1.552 31.143 29.700 -0.183 0.000 0.982 88 E HN 0.228 nan 8.360 nan 0.000 0.424 89 L N 2.483 123.495 121.223 -0.352 0.000 2.331 89 L HA 0.471 4.829 4.340 0.029 0.000 0.275 89 L C -0.777 175.687 176.870 -0.676 0.000 1.022 89 L CA -0.832 53.783 54.840 -0.374 0.000 0.812 89 L CB 0.571 42.438 42.059 -0.322 0.000 1.257 89 L HN 0.511 nan 8.230 nan 0.000 0.435 90 Y N 0.689 120.822 120.300 -0.278 0.000 2.570 90 Y HA 0.448 5.015 4.550 0.027 0.000 0.345 90 Y C -2.285 173.155 175.900 -0.766 0.000 1.014 90 Y CA -2.754 55.056 58.100 -0.483 0.000 1.063 90 Y CB 1.307 39.614 38.460 -0.255 0.000 1.272 90 Y HN 0.365 nan 8.280 nan 0.000 0.477 91 P HA 0.095 nan 4.420 nan 0.000 0.267 91 P C -0.533 176.458 177.300 -0.514 0.000 1.205 91 P CA 0.008 62.416 63.100 -1.154 0.000 0.765 91 P CB 0.511 31.268 31.700 -1.570 0.000 0.828 92 T N 0.738 115.129 114.554 -0.273 0.000 2.906 92 T HA 0.565 4.932 4.350 0.029 0.000 0.295 92 T C -0.770 173.954 174.700 0.039 0.000 1.061 92 T CA -1.016 61.060 62.100 -0.041 0.000 1.000 92 T CB 0.937 69.788 68.868 -0.028 0.000 1.103 92 T HN 0.131 nan 8.240 nan 0.000 0.486 93 L N 2.293 123.598 121.223 0.137 0.000 2.276 93 L HA 0.682 5.040 4.340 0.029 0.000 0.286 93 L C -0.154 176.800 176.870 0.140 0.000 1.061 93 L CA 0.095 55.038 54.840 0.172 0.000 0.807 93 L CB 1.096 43.284 42.059 0.215 0.000 1.177 93 L HN 0.900 nan 8.230 nan 0.000 0.429 94 Q N 3.779 123.659 119.800 0.132 0.000 2.387 94 Q HA 0.598 4.955 4.340 0.029 0.000 0.273 94 Q C -1.765 174.338 176.000 0.172 0.000 1.089 94 Q CA -0.443 55.432 55.803 0.121 0.000 0.824 94 Q CB 1.814 30.589 28.738 0.062 0.000 1.367 94 Q HN 0.697 nan 8.270 nan 0.000 0.443 95 L N 2.709 124.047 121.223 0.192 0.000 2.262 95 L HA 0.499 4.856 4.340 0.029 0.000 0.288 95 L C -0.155 176.877 176.870 0.270 0.000 1.035 95 L CA -0.412 54.565 54.840 0.228 0.000 0.820 95 L CB 1.308 43.493 42.059 0.211 0.000 1.204 95 L HN 0.656 nan 8.230 nan 0.000 0.424 96 E N 2.655 123.013 120.200 0.262 0.000 2.158 96 E HA 0.300 4.667 4.350 0.029 0.000 0.271 96 E C -0.502 176.228 176.600 0.217 0.000 0.911 96 E CA -0.592 55.950 56.400 0.235 0.000 0.767 96 E CB 1.488 31.354 29.700 0.276 0.000 1.120 96 E HN 0.629 nan 8.360 nan 0.000 0.405 97 S N 2.393 118.210 115.700 0.194 0.000 2.565 97 S HA 0.463 4.950 4.470 0.029 0.000 0.276 97 S C 0.184 174.809 174.600 0.041 0.000 1.326 97 S CA -0.752 57.527 58.200 0.132 0.000 1.045 97 S CB 1.173 64.472 63.200 0.166 0.000 0.918 97 S HN 0.408 nan 8.310 nan 0.000 0.505 98 V N -1.188 118.714 119.914 -0.019 0.000 3.102 98 V HA 0.593 4.731 4.120 0.029 0.000 0.312 98 V C -0.633 175.449 176.094 -0.019 0.000 1.135 98 V CA -1.201 61.005 62.300 -0.156 0.000 1.022 98 V CB 1.711 33.161 31.823 -0.622 0.000 1.056 98 V HN 0.810 nan 8.190 nan 0.000 0.436 99 D N 2.771 123.200 120.400 0.048 0.000 2.358 99 D HA 0.350 5.007 4.640 0.029 0.000 0.258 99 D C -1.683 174.717 176.300 0.167 0.000 1.223 99 D CA -1.786 52.282 54.000 0.114 0.000 0.886 99 D CB 1.834 42.714 40.800 0.134 0.000 1.120 99 D HN 0.403 nan 8.370 nan 0.000 0.482 100 P HA -0.151 nan 4.420 nan 0.000 0.221 100 P C 1.065 178.430 177.300 0.109 0.000 1.145 100 P CA 0.955 64.126 63.100 0.118 0.000 0.795 100 P CB 0.288 32.029 31.700 0.069 0.000 0.775 101 K N 0.475 120.928 120.400 0.088 0.000 2.209 101 K HA -0.094 4.244 4.320 0.029 0.000 0.204 101 K C 1.110 177.727 176.600 0.028 0.000 1.048 101 K CA 1.691 58.009 56.287 0.052 0.000 0.940 101 K CB -0.804 31.720 32.500 0.041 0.000 0.729 101 K HN 0.188 nan 8.250 nan 0.000 0.451 102 N N -1.734 116.997 118.700 0.051 0.000 2.171 102 N HA 0.111 4.868 4.740 0.029 0.000 0.212 102 N C -0.980 174.317 175.510 -0.355 0.000 1.184 102 N CA -0.265 52.710 53.050 -0.126 0.000 0.888 102 N CB 0.670 39.061 38.487 -0.161 0.000 1.038 102 N HN -0.020 nan 8.380 nan 0.000 0.517 103 Y N 0.756 121.014 120.300 -0.070 0.000 2.462 103 Y HA 0.461 5.027 4.550 0.027 0.000 0.346 103 Y C -2.246 173.659 175.900 0.008 0.000 0.976 103 Y CA -2.182 55.844 58.100 -0.123 0.000 1.044 103 Y CB 1.347 39.647 38.460 -0.267 0.000 1.230 103 Y HN -0.099 nan 8.280 nan 0.000 0.455 104 P HA 0.460 nan 4.420 nan 0.000 0.282 104 P C -1.537 175.697 177.300 -0.110 0.000 1.287 104 P CA -0.908 62.211 63.100 0.032 0.000 0.792 104 P CB 0.953 32.734 31.700 0.135 0.000 1.163 105 K N -1.521 118.781 120.400 -0.163 0.000 2.532 105 K HA 0.414 4.751 4.320 0.029 0.000 0.265 105 K C 0.230 176.784 176.600 -0.077 0.000 0.948 105 K CA -1.003 55.192 56.287 -0.153 0.000 0.842 105 K CB 1.785 34.119 32.500 -0.276 0.000 1.392 105 K HN -0.024 nan 8.250 nan 0.000 0.436 106 K N 0.499 120.876 120.400 -0.040 0.000 2.147 106 K HA -0.017 4.321 4.320 0.029 0.000 0.205 106 K C 0.159 176.754 176.600 -0.008 0.000 1.049 106 K CA 1.074 57.361 56.287 -0.001 0.000 0.936 106 K CB 0.114 32.620 32.500 0.010 0.000 0.722 106 K HN 0.302 nan 8.250 nan 0.000 0.446 107 K N 1.547 121.923 120.400 -0.040 0.000 2.535 107 K HA 0.175 4.513 4.320 0.029 0.000 0.242 107 K C -0.186 176.395 176.600 -0.033 0.000 1.210 107 K CA -0.033 56.235 56.287 -0.031 0.000 1.178 107 K CB 0.227 32.703 32.500 -0.039 0.000 1.778 107 K HN 0.049 nan 8.250 nan 0.000 0.372 108 M N 1.189 120.789 119.600 0.001 0.000 2.238 108 M HA 0.078 4.576 4.480 0.029 0.000 0.347 108 M C 0.525 176.911 176.300 0.144 0.000 1.173 108 M CA -0.191 55.150 55.300 0.069 0.000 1.147 108 M CB 0.097 32.752 32.600 0.090 0.000 1.547 108 M HN 0.213 nan 8.290 nan 0.000 0.455 109 E N 1.362 121.731 120.200 0.281 0.000 2.437 109 E HA -0.080 4.288 4.350 0.029 0.000 0.263 109 E C 0.747 177.389 176.600 0.070 0.000 1.030 109 E CA 0.284 56.788 56.400 0.173 0.000 0.934 109 E CB 0.447 30.261 29.700 0.190 0.000 0.943 109 E HN 0.370 nan 8.360 nan 0.000 0.444 110 K N 2.583 122.946 120.400 -0.063 0.000 2.211 110 K HA -0.212 4.126 4.320 0.029 0.000 0.204 110 K C 1.628 178.083 176.600 -0.242 0.000 1.047 110 K CA 1.705 57.906 56.287 -0.144 0.000 0.935 110 K CB 0.046 32.435 32.500 -0.185 0.000 0.728 110 K HN 0.524 nan 8.250 nan 0.000 0.452 111 R N -0.998 119.305 120.500 -0.328 0.000 2.189 111 R HA -0.082 4.276 4.340 0.029 0.000 0.223 111 R C 1.119 177.154 176.300 -0.442 0.000 1.092 111 R CA 1.298 57.144 56.100 -0.423 0.000 0.989 111 R CB -0.448 29.552 30.300 -0.500 0.000 0.876 111 R HN 0.120 nan 8.270 nan 0.000 0.457 112 F N 1.164 121.037 119.950 -0.130 0.000 2.789 112 F HA 0.209 4.752 4.527 0.026 0.000 0.300 112 F C 0.499 176.215 175.800 -0.140 0.000 1.132 112 F CA -0.323 57.635 58.000 -0.071 0.000 1.404 112 F CB 0.454 39.448 39.000 -0.010 0.000 1.114 112 F HN -0.233 nan 8.300 nan 0.000 0.584 113 V N 1.011 120.847 119.914 -0.130 0.000 2.439 113 V HA 0.233 4.370 4.120 0.029 0.000 0.282 113 V C -0.470 175.404 176.094 -0.365 0.000 1.039 113 V CA -0.699 61.536 62.300 -0.109 0.000 0.913 113 V CB 0.844 32.636 31.823 -0.052 0.000 0.983 113 V HN -0.111 nan 8.190 nan 0.000 0.460 114 F N 2.107 122.107 119.950 0.084 0.000 2.495 114 F HA 0.458 4.999 4.527 0.022 0.000 0.327 114 F C 0.529 176.398 175.800 0.114 0.000 1.103 114 F CA -0.724 57.342 58.000 0.109 0.000 0.949 114 F CB 1.431 40.529 39.000 0.164 0.000 1.142 114 F HN 0.413 nan 8.300 nan 0.000 0.457 115 N N 2.453 121.306 118.700 0.255 0.000 2.406 115 N HA 0.131 4.889 4.740 0.029 0.000 0.251 115 N C -0.712 174.901 175.510 0.172 0.000 1.069 115 N CA -0.602 52.553 53.050 0.174 0.000 0.947 115 N CB 0.809 39.356 38.487 0.100 0.000 1.111 115 N HN 0.458 nan 8.380 nan 0.000 0.497 116 K N 3.916 124.390 120.400 0.124 0.000 2.316 116 K HA 0.252 4.589 4.320 0.029 0.000 0.289 116 K C -0.925 175.636 176.600 -0.065 0.000 1.070 116 K CA -0.150 56.096 56.287 -0.069 0.000 0.928 116 K CB 0.364 32.858 32.500 -0.011 0.000 1.039 116 K HN 0.491 nan 8.250 nan 0.000 0.480 117 I N 4.178 124.669 120.570 -0.133 0.000 2.362 117 I HA 0.166 4.354 4.170 0.029 0.000 0.289 117 I C -0.129 175.935 176.117 -0.088 0.000 0.994 117 I CA -0.541 60.730 61.300 -0.048 0.000 1.158 117 I CB 1.784 39.798 38.000 0.024 0.000 1.315 117 I HN 0.522 nan 8.210 nan 0.000 0.451 118 E N 7.481 127.655 120.200 -0.043 0.000 2.042 118 E HA 0.256 4.623 4.350 0.029 0.000 0.260 118 E C -0.578 176.009 176.600 -0.021 0.000 0.975 118 E CA -0.476 55.902 56.400 -0.038 0.000 0.799 118 E CB 1.067 30.761 29.700 -0.010 0.000 1.131 118 E HN 0.436 nan 8.360 nan 0.000 0.423 119 I N 0.975 121.527 120.570 -0.030 0.000 2.276 119 I HA 0.265 4.453 4.170 0.029 0.000 0.290 119 I C -0.071 176.035 176.117 -0.019 0.000 1.109 119 I CA -0.769 60.517 61.300 -0.023 0.000 1.229 119 I CB -0.330 37.651 38.000 -0.032 0.000 1.452 119 I HN 0.109 nan 8.210 nan 0.000 0.497 120 N N 6.315 125.009 118.700 -0.010 0.000 2.219 120 N HA -0.123 4.635 4.740 0.029 0.000 0.263 120 N C 0.781 176.288 175.510 -0.005 0.000 1.269 120 N CA 0.420 53.468 53.050 -0.003 0.000 0.831 120 N CB 0.472 38.959 38.487 0.000 0.000 1.059 120 N HN 0.645 nan 8.380 nan 0.000 0.475 121 N N 0.888 119.588 118.700 0.000 0.000 2.378 121 N HA 0.011 4.769 4.740 0.029 0.000 0.243 121 N C -0.590 174.928 175.510 0.014 0.000 1.137 121 N CA -0.058 52.998 53.050 0.010 0.000 0.862 121 N CB 0.444 38.942 38.487 0.018 0.000 1.116 121 N HN 0.229 nan 8.380 nan 0.000 0.499 122 K N 0.833 121.233 120.400 -0.001 0.000 2.156 122 K HA 0.503 4.840 4.320 0.029 0.000 0.250 122 K C -0.075 176.512 176.600 -0.022 0.000 0.955 122 K CA -0.644 55.643 56.287 -0.001 0.000 0.855 122 K CB 2.320 34.806 32.500 -0.024 0.000 1.101 122 K HN 0.084 nan 8.250 nan 0.000 0.434 123 L N 1.494 122.707 121.223 -0.016 0.000 2.334 123 L HA 0.456 4.813 4.340 0.029 0.000 0.276 123 L C 0.157 176.942 176.870 -0.142 0.000 1.014 123 L CA -0.657 54.089 54.840 -0.157 0.000 0.815 123 L CB 1.627 43.533 42.059 -0.256 0.000 1.268 123 L HN 0.454 nan 8.230 nan 0.000 0.428 124 E N 1.812 121.858 120.200 -0.256 0.000 2.256 124 E HA 0.522 4.889 4.350 0.029 0.000 0.267 124 E C -1.669 174.768 176.600 -0.271 0.000 0.892 124 E CA -0.630 55.724 56.400 -0.077 0.000 0.775 124 E CB 2.626 32.349 29.700 0.037 0.000 1.207 124 E HN 0.261 nan 8.360 nan 0.000 0.420 125 F N 1.434 121.535 119.950 0.253 0.000 2.430 125 F HA 0.230 4.778 4.527 0.035 0.000 0.362 125 F C 0.278 176.267 175.800 0.316 0.000 1.103 125 F CA -0.620 57.478 58.000 0.164 0.000 1.045 125 F CB 1.387 40.282 39.000 -0.175 0.000 1.276 125 F HN 0.301 nan 8.300 nan 0.000 0.444 126 E N 1.825 122.238 120.200 0.355 0.000 2.216 126 E HA 0.238 4.605 4.350 0.029 0.000 0.279 126 E C -0.204 176.503 176.600 0.179 0.000 0.997 126 E CA -0.471 55.941 56.400 0.021 0.000 0.817 126 E CB 1.363 30.938 29.700 -0.208 0.000 1.096 126 E HN 0.476 nan 8.360 nan 0.000 0.393 127 S N 3.073 118.847 115.700 0.124 0.000 2.546 127 S HA 0.049 4.537 4.470 0.029 0.000 0.290 127 S C 0.975 175.518 174.600 -0.095 0.000 1.262 127 S CA 0.370 58.550 58.200 -0.033 0.000 1.083 127 S CB 0.718 63.980 63.200 0.103 0.000 0.859 127 S HN 0.609 nan 8.310 nan 0.000 0.495 128 A N 4.364 127.073 122.820 -0.185 0.000 1.969 128 A HA -0.078 4.260 4.320 0.029 0.000 0.218 128 A C 2.092 179.537 177.584 -0.231 0.000 1.169 128 A CA 1.526 53.473 52.037 -0.150 0.000 0.635 128 A CB -0.622 18.301 19.000 -0.129 0.000 0.810 128 A HN 0.927 nan 8.150 nan 0.000 0.445 129 Q N -1.849 117.716 119.800 -0.390 0.000 2.187 129 Q HA -0.007 4.351 4.340 0.029 0.000 0.199 129 Q C -0.730 174.782 176.000 -0.814 0.000 0.957 129 Q CA 0.779 56.167 55.803 -0.691 0.000 0.857 129 Q CB 0.090 28.200 28.738 -1.047 0.000 0.929 129 Q HN 0.538 nan 8.270 nan 0.000 0.453 130 F N 1.122 121.012 119.950 -0.099 0.000 2.564 130 F HA 0.442 4.988 4.527 0.032 0.000 0.361 130 F C -2.317 173.537 175.800 0.090 0.000 1.161 130 F CA -3.077 54.891 58.000 -0.054 0.000 1.198 130 F CB 1.141 40.011 39.000 -0.218 0.000 1.424 130 F HN -0.078 nan 8.300 nan 0.000 0.517 131 P HA 0.065 nan 4.420 nan 0.000 0.266 131 P C 0.525 177.958 177.300 0.221 0.000 1.195 131 P CA 0.641 63.819 63.100 0.129 0.000 0.768 131 P CB 0.562 32.312 31.700 0.083 0.000 0.838 132 N N -0.324 118.393 118.700 0.028 0.000 2.984 132 N HA -0.153 4.605 4.740 0.029 0.000 0.227 132 N C -1.487 173.944 175.510 -0.131 0.000 0.903 132 N CA 0.813 53.861 53.050 -0.004 0.000 0.995 132 N CB -1.615 36.909 38.487 0.061 0.000 1.065 132 N HN 0.346 nan 8.380 nan 0.000 0.585 133 W N 0.807 122.020 121.300 -0.144 0.000 2.478 133 W HA 0.617 5.289 4.660 0.021 0.000 0.318 133 W C -0.320 176.100 176.519 -0.164 0.000 1.062 133 W CA -0.292 57.047 57.345 -0.010 0.000 1.210 133 W CB 0.595 30.107 29.460 0.086 0.000 1.325 133 W HN -0.044 nan 8.180 nan 0.000 0.496 134 Y N 2.307 122.779 120.300 0.286 0.000 2.536 134 Y HA 0.495 5.058 4.550 0.023 0.000 0.347 134 Y C 0.521 176.533 175.900 0.187 0.000 1.000 134 Y CA -1.541 56.704 58.100 0.242 0.000 1.051 134 Y CB 1.209 39.753 38.460 0.140 0.000 1.259 134 Y HN 0.060 nan 8.280 nan 0.000 0.468 135 I N 2.347 123.126 120.570 0.349 0.000 2.668 135 I HA 0.039 4.227 4.170 0.029 0.000 0.285 135 I C -0.135 176.093 176.117 0.184 0.000 1.168 135 I CA 0.974 62.355 61.300 0.136 0.000 1.424 135 I CB 0.090 38.001 38.000 -0.148 0.000 1.377 135 I HN 0.520 nan 8.210 nan 0.000 0.560 136 S N 3.455 119.089 115.700 -0.111 0.000 2.569 136 S HA 0.670 5.158 4.470 0.029 0.000 0.280 136 S C -0.258 174.117 174.600 -0.375 0.000 1.111 136 S CA -0.793 57.192 58.200 -0.359 0.000 0.887 136 S CB 2.289 64.929 63.200 -0.934 0.000 1.095 136 S HN 0.751 nan 8.310 nan 0.000 0.476 137 T N -1.441 113.038 114.554 -0.126 0.000 2.916 137 T HA 0.742 5.110 4.350 0.029 0.000 0.292 137 T C -0.073 174.788 174.700 0.268 0.000 1.064 137 T CA -0.760 61.420 62.100 0.133 0.000 1.011 137 T CB 1.646 70.569 68.868 0.092 0.000 1.152 137 T HN 0.437 nan 8.240 nan 0.000 0.510 138 S N -0.104 115.802 115.700 0.342 0.000 2.617 138 S HA 0.202 4.690 4.470 0.029 0.000 0.269 138 S C 1.092 175.747 174.600 0.091 0.000 1.292 138 S CA -0.343 57.986 58.200 0.216 0.000 1.010 138 S CB 0.921 64.207 63.200 0.143 0.000 0.944 138 S HN 0.751 nan 8.310 nan 0.000 0.536 139 Q N 1.685 121.521 119.800 0.060 0.000 2.224 139 Q HA 0.257 4.614 4.340 0.029 0.000 0.203 139 Q C 0.811 176.833 176.000 0.037 0.000 0.970 139 Q CA 1.123 56.946 55.803 0.033 0.000 0.865 139 Q CB -0.399 28.356 28.738 0.029 0.000 0.922 139 Q HN 0.738 nan 8.270 nan 0.000 0.445 140 A N 1.062 123.906 122.820 0.040 0.000 2.332 140 A HA 0.179 4.516 4.320 0.029 0.000 0.258 140 A C 0.019 177.624 177.584 0.035 0.000 1.087 140 A CA -0.573 51.487 52.037 0.038 0.000 0.802 140 A CB 0.372 19.388 19.000 0.028 0.000 1.042 140 A HN 0.049 nan 8.150 nan 0.000 0.489 141 E N 1.239 121.464 120.200 0.042 0.000 2.366 141 E HA 0.096 4.463 4.350 0.029 0.000 0.266 141 E C -0.177 176.442 176.600 0.031 0.000 1.051 141 E CA -0.241 56.181 56.400 0.036 0.000 0.884 141 E CB 0.304 30.041 29.700 0.062 0.000 1.006 141 E HN 0.645 nan 8.360 nan 0.000 0.417 142 N N 0.062 118.779 118.700 0.029 0.000 2.800 142 N HA -0.147 4.611 4.740 0.029 0.000 0.250 142 N C -0.454 175.079 175.510 0.038 0.000 1.078 142 N CA 0.829 53.898 53.050 0.032 0.000 0.804 142 N CB -0.636 37.868 38.487 0.027 0.000 1.135 142 N HN 0.399 nan 8.380 nan 0.000 0.565 143 M N 0.116 119.745 119.600 0.049 0.000 2.444 143 M HA 0.409 4.907 4.480 0.029 0.000 0.319 143 M C -1.923 174.436 176.300 0.098 0.000 1.183 143 M CA -1.868 53.465 55.300 0.056 0.000 1.032 143 M CB -0.118 32.511 32.600 0.049 0.000 1.569 143 M HN -0.251 nan 8.290 nan 0.000 0.468 144 P HA 0.133 nan 4.420 nan 0.000 0.269 144 P C -0.578 176.900 177.300 0.296 0.000 1.215 144 P CA -0.379 62.816 63.100 0.158 0.000 0.780 144 P CB 0.337 32.114 31.700 0.129 0.000 0.898 145 V N 3.738 123.809 119.914 0.262 0.000 2.686 145 V HA 0.365 4.503 4.120 0.029 0.000 0.295 145 V C 0.260 176.573 176.094 0.365 0.000 1.055 145 V CA 0.572 63.041 62.300 0.282 0.000 1.050 145 V CB -0.661 31.256 31.823 0.158 0.000 0.984 145 V HN 0.534 nan 8.190 nan 0.000 0.482 146 F N 2.507 122.542 119.950 0.143 0.000 2.715 146 F HA 0.737 5.284 4.527 0.033 0.000 0.318 146 F C -1.229 174.703 175.800 0.219 0.000 1.141 146 F CA -1.635 56.461 58.000 0.159 0.000 0.950 146 F CB 1.372 40.456 39.000 0.140 0.000 1.374 146 F HN 0.189 nan 8.300 nan 0.000 0.477 147 L N 1.667 123.106 121.223 0.360 0.000 2.265 147 L HA 0.744 5.102 4.340 0.029 0.000 0.288 147 L C 0.355 177.544 176.870 0.533 0.000 1.058 147 L CA 0.115 55.175 54.840 0.368 0.000 0.809 147 L CB 0.668 42.983 42.059 0.426 0.000 1.179 147 L HN 1.080 nan 8.230 nan 0.000 0.429 148 G N 0.430 109.386 108.800 0.259 0.000 2.694 148 G HA2 0.473 4.450 3.960 0.029 0.000 0.246 148 G HA3 0.473 4.450 3.960 0.029 0.000 0.246 148 G C 0.299 175.226 174.900 0.044 0.000 1.205 148 G CA 0.107 45.318 45.100 0.185 0.000 0.891 148 G HN 0.743 nan 8.290 nan 0.000 0.515 149 G N -1.112 107.688 108.800 -0.001 0.000 2.153 149 G HA2 -0.151 3.827 3.960 0.029 0.000 0.252 149 G HA3 -0.151 3.827 3.960 0.029 0.000 0.252 149 G C 1.327 176.195 174.900 -0.054 0.000 0.994 149 G CA 1.794 46.879 45.100 -0.025 0.000 0.698 149 G HN 1.973 nan 8.290 nan 0.000 0.521 150 T N -2.441 111.971 114.554 -0.236 0.000 2.951 150 T HA 0.181 4.549 4.350 0.029 0.000 0.268 150 T C 1.021 175.632 174.700 -0.148 0.000 1.073 150 T CA 1.518 63.428 62.100 -0.316 0.000 1.134 150 T CB 0.177 68.656 68.868 -0.648 0.000 0.884 150 T HN 0.516 nan 8.240 nan 0.000 0.479 151 K N 1.597 121.929 120.400 -0.113 0.000 2.274 151 K HA 0.562 4.899 4.320 0.029 0.000 0.262 151 K C 0.383 176.947 176.600 -0.060 0.000 0.961 151 K CA -0.836 55.411 56.287 -0.066 0.000 0.833 151 K CB 1.794 34.263 32.500 -0.051 0.000 1.102 151 K HN 0.281 nan 8.250 nan 0.000 0.436 152 G N 0.423 109.191 108.800 -0.053 0.000 2.414 152 G HA2 0.280 4.258 3.960 0.029 0.000 0.236 152 G HA3 0.280 4.258 3.960 0.029 0.000 0.236 152 G C 0.905 175.773 174.900 -0.054 0.000 1.293 152 G CA 0.447 45.510 45.100 -0.063 0.000 0.869 152 G HN 0.823 nan 8.290 nan 0.000 0.556 153 G N 0.821 109.582 108.800 -0.064 0.000 2.160 153 G HA2 -0.233 3.745 3.960 0.029 0.000 0.251 153 G HA3 -0.233 3.745 3.960 0.029 0.000 0.251 153 G C 0.898 175.778 174.900 -0.034 0.000 1.008 153 G CA 1.007 46.077 45.100 -0.050 0.000 0.724 153 G HN 0.690 nan 8.290 nan 0.000 0.514 154 Q N -0.233 119.549 119.800 -0.030 0.000 2.581 154 Q HA 0.226 4.583 4.340 0.029 0.000 0.222 154 Q C 0.864 176.877 176.000 0.022 0.000 0.904 154 Q CA 1.133 56.934 55.803 -0.004 0.000 0.923 154 Q CB 0.393 29.130 28.738 -0.001 0.000 1.117 154 Q HN 0.611 nan 8.270 nan 0.000 0.618 155 D N -0.452 119.961 120.400 0.022 0.000 2.384 155 D HA 0.358 5.016 4.640 0.029 0.000 0.250 155 D C -0.167 176.108 176.300 -0.043 0.000 1.029 155 D CA -0.524 53.509 54.000 0.055 0.000 0.990 155 D CB 1.601 42.470 40.800 0.115 0.000 1.175 155 D HN 0.008 nan 8.370 nan 0.000 0.532 156 I N 0.880 121.412 120.570 -0.064 0.000 2.312 156 I HA 0.072 4.260 4.170 0.029 0.000 0.291 156 I C 1.160 177.129 176.117 -0.247 0.000 1.031 156 I CA 0.061 61.259 61.300 -0.170 0.000 1.293 156 I CB 0.874 38.760 38.000 -0.190 0.000 1.403 156 I HN 0.395 nan 8.210 nan 0.000 0.484 157 T N -0.639 113.754 114.554 -0.267 0.000 3.043 157 T HA 0.208 4.575 4.350 0.029 0.000 0.272 157 T C -0.193 174.390 174.700 -0.194 0.000 0.990 157 T CA -0.553 61.432 62.100 -0.190 0.000 0.897 157 T CB -0.351 68.347 68.868 -0.283 0.000 1.111 157 T HN 0.542 nan 8.240 nan 0.000 0.529 158 D N 0.878 121.043 120.400 -0.392 0.000 2.375 158 D HA 0.622 5.279 4.640 0.029 0.000 0.247 158 D C -0.955 175.051 176.300 -0.490 0.000 1.061 158 D CA -0.787 53.047 54.000 -0.276 0.000 0.834 158 D CB 0.855 41.550 40.800 -0.175 0.000 1.247 158 D HN 0.170 nan 8.370 nan 0.000 0.489 159 F N -0.202 119.749 119.950 0.001 0.000 2.611 159 F HA 0.640 5.182 4.527 0.025 0.000 0.324 159 F C 0.673 176.493 175.800 0.034 0.000 1.061 159 F CA -0.866 57.159 58.000 0.041 0.000 0.954 159 F CB 2.334 41.409 39.000 0.125 0.000 1.301 159 F HN 0.332 nan 8.300 nan 0.000 0.482 160 T N -0.502 114.197 114.554 0.242 0.000 2.918 160 T HA 0.634 5.001 4.350 0.029 0.000 0.286 160 T C -0.640 174.178 174.700 0.197 0.000 1.026 160 T CA -0.833 61.371 62.100 0.173 0.000 1.031 160 T CB 1.787 70.723 68.868 0.114 0.000 1.046 160 T HN 0.665 nan 8.240 nan 0.000 0.479 161 M N 1.794 121.492 119.600 0.164 0.000 2.336 161 M HA 0.426 4.924 4.480 0.029 0.000 0.342 161 M C -1.433 174.958 176.300 0.152 0.000 1.128 161 M CA -0.670 54.726 55.300 0.160 0.000 1.016 161 M CB 1.629 34.333 32.600 0.172 0.000 1.665 161 M HN 0.670 nan 8.290 nan 0.000 0.445 162 Q N 3.648 123.533 119.800 0.143 0.000 2.368 162 Q HA 0.355 4.713 4.340 0.029 0.000 0.263 162 Q C -1.225 174.875 176.000 0.168 0.000 1.009 162 Q CA -0.232 55.659 55.803 0.147 0.000 0.818 162 Q CB 1.304 30.109 28.738 0.112 0.000 1.239 162 Q HN 0.606 nan 8.270 nan 0.000 0.464 163 F N 2.697 122.686 119.950 0.065 0.000 2.578 163 F HA 0.021 4.564 4.527 0.027 0.000 0.376 163 F C 0.392 176.223 175.800 0.052 0.000 1.085 163 F CA 0.476 58.515 58.000 0.064 0.000 1.260 163 F CB 0.604 39.640 39.000 0.060 0.000 1.095 163 F HN 0.415 nan 8.300 nan 0.000 0.573 164 V N 3.167 122.824 119.914 -0.429 0.000 2.743 164 V HA 0.175 4.313 4.120 0.029 0.000 0.237 164 V C 0.167 176.093 176.094 -0.281 0.000 1.113 164 V CA 1.125 63.286 62.300 -0.232 0.000 1.141 164 V CB 0.307 32.022 31.823 -0.180 0.000 0.873 164 V HN 0.887 nan 8.190 nan 0.000 0.486 165 S N -2.144 113.160 115.700 -0.659 0.000 2.643 165 S HA 0.589 5.076 4.470 0.029 0.000 0.266 165 S C -0.844 173.545 174.600 -0.351 0.000 1.130 165 S CA -0.397 57.631 58.200 -0.287 0.000 0.817 165 S CB 1.889 65.039 63.200 -0.083 0.000 1.107 165 S HN 0.089 nan 8.310 nan 0.000 0.471 166 S N 0.000 115.728 115.700 0.047 0.000 2.498 166 S HA 0.000 4.488 4.470 0.029 0.000 0.327 166 S CA 0.000 58.263 58.200 0.104 0.000 1.107 166 S CB 0.000 63.375 63.200 0.292 0.000 0.593 166 S HN 0.000 nan 8.310 nan 0.000 0.517