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 3i1p_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.633 32.600 0.054 0.000 1.302 2 R N 0.801 121.398 120.500 0.162 0.000 3.492 2 R HA -0.099 4.241 4.340 -0.000 0.000 0.481 2 R C -1.039 175.342 176.300 0.134 0.000 0.932 2 R CA 0.566 56.730 56.100 0.108 0.000 1.170 2 R CB -2.092 28.241 30.300 0.056 0.000 1.892 2 R HN 0.784 nan 8.270 nan 0.000 0.493 3 H N 2.891 121.958 119.070 -0.004 0.000 3.282 3 H HA 0.048 4.604 4.556 -0.000 0.000 0.242 3 H C 0.923 176.247 175.328 -0.006 0.000 0.880 3 H CA 1.372 57.417 56.048 -0.005 0.000 1.392 3 H CB 0.140 29.899 29.762 -0.004 0.000 1.525 3 H HN 0.064 nan 8.280 nan 0.000 0.515 4 R N 0.747 121.279 120.500 0.053 0.000 3.758 4 R HA -0.244 4.096 4.340 -0.000 0.000 0.299 4 R C 0.855 177.173 176.300 0.030 0.000 1.182 4 R CA 0.895 57.013 56.100 0.031 0.000 0.809 4 R CB -1.448 28.874 30.300 0.037 0.000 1.249 4 R HN 0.636 nan 8.270 nan 0.000 0.497 5 K N 0.471 120.892 120.400 0.034 0.000 2.863 5 K HA 0.292 4.612 4.320 -0.000 0.000 0.315 5 K C 0.478 177.081 176.600 0.005 0.000 1.051 5 K CA 0.392 56.691 56.287 0.021 0.000 1.028 5 K CB 0.430 32.945 32.500 0.025 0.000 1.129 5 K HN 0.126 nan 8.250 nan 0.000 0.459 6 S N -3.353 112.346 115.700 -0.003 0.000 2.636 6 S HA 0.454 4.924 4.470 -0.000 0.000 0.266 6 S C -0.613 173.975 174.600 -0.020 0.000 1.116 6 S CA -0.044 58.149 58.200 -0.013 0.000 0.893 6 S CB 0.166 63.356 63.200 -0.017 0.000 1.171 6 S HN 1.170 nan 8.310 nan 0.000 0.482 7 G N 1.422 110.203 108.800 -0.031 0.000 2.531 7 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.274 7 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.274 7 G C -0.246 174.635 174.900 -0.031 0.000 1.159 7 G CA 0.698 45.769 45.100 -0.048 0.000 0.969 7 G HN 1.201 nan 8.290 nan 0.000 0.554 8 R N -0.761 119.721 120.500 -0.030 0.000 3.958 8 R HA 0.195 4.535 4.340 -0.000 0.000 0.304 8 R C 0.766 177.071 176.300 0.008 0.000 1.016 8 R CA 0.573 56.673 56.100 -0.000 0.000 1.222 8 R CB 0.003 30.316 30.300 0.021 0.000 1.304 8 R HN 0.823 nan 8.270 nan 0.000 0.462 9 Q N 3.955 123.764 119.800 0.015 0.000 2.248 9 Q HA -0.132 4.208 4.340 -0.000 0.000 0.208 9 Q C 0.590 176.624 176.000 0.057 0.000 0.984 9 Q CA 1.261 57.079 55.803 0.026 0.000 0.875 9 Q CB 0.126 28.877 28.738 0.022 0.000 0.910 9 Q HN 0.559 nan 8.270 nan 0.000 0.433 10 L N -0.477 120.787 121.223 0.068 0.000 5.886 10 L HA -0.328 4.012 4.340 -0.000 0.000 0.258 10 L C -0.329 176.588 176.870 0.078 0.000 1.210 10 L CA 1.876 56.772 54.840 0.094 0.000 1.438 10 L CB -1.087 41.069 42.059 0.162 0.000 2.185 10 L HN 0.485 nan 8.230 nan 0.000 0.893 11 N N -0.051 118.697 118.700 0.080 0.000 3.025 11 N HA 0.468 5.208 4.740 -0.000 0.000 0.315 11 N C -0.171 175.348 175.510 0.015 0.000 1.511 11 N CA -0.303 52.772 53.050 0.041 0.000 1.097 11 N CB 0.603 39.105 38.487 0.025 0.000 1.395 11 N HN 0.301 nan 8.380 nan 0.000 0.511 12 R N -0.279 120.245 120.500 0.040 0.000 3.014 12 R HA 0.355 4.695 4.340 -0.000 0.000 0.262 12 R C -0.145 176.177 176.300 0.037 0.000 1.066 12 R CA -0.648 55.435 56.100 -0.029 0.000 0.939 12 R CB 0.157 30.314 30.300 -0.237 0.000 1.372 12 R HN 0.223 nan 8.270 nan 0.000 0.431 13 N N -1.099 117.620 118.700 0.033 0.000 1.926 13 N HA 0.188 4.928 4.740 -0.000 0.000 0.224 13 N C 0.384 175.940 175.510 0.077 0.000 1.082 13 N CA 0.956 54.035 53.050 0.049 0.000 1.048 13 N CB -0.709 37.798 38.487 0.033 0.000 1.362 13 N HN 0.292 nan 8.380 nan 0.000 0.515 14 S N -1.844 113.905 115.700 0.081 0.000 3.608 14 S HA 0.090 4.560 4.470 -0.000 0.000 0.234 14 S C 1.505 176.151 174.600 0.077 0.000 1.077 14 S CA 0.158 58.394 58.200 0.060 0.000 0.827 14 S CB -0.845 62.371 63.200 0.028 0.000 0.964 14 S HN 0.576 nan 8.310 nan 0.000 0.547 15 S N 1.783 117.529 115.700 0.076 0.000 2.571 15 S HA -0.145 4.325 4.470 -0.000 0.000 0.245 15 S C 1.353 176.027 174.600 0.122 0.000 0.976 15 S CA 1.121 59.368 58.200 0.078 0.000 0.954 15 S CB -0.675 62.564 63.200 0.065 0.000 0.756 15 S HN 0.658 nan 8.310 nan 0.000 0.535 16 H N 2.082 121.183 119.070 0.051 0.000 2.300 16 H HA 0.206 4.762 4.556 -0.000 0.000 0.312 16 H C 1.199 176.606 175.328 0.132 0.000 1.057 16 H CA 0.472 56.564 56.048 0.074 0.000 1.380 16 H CB 0.031 29.831 29.762 0.063 0.000 1.424 16 H HN 0.345 nan 8.280 nan 0.000 0.534 17 R N 1.228 121.811 120.500 0.138 0.000 2.858 17 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 17 R C 1.497 177.785 176.300 -0.019 0.000 1.471 17 R CA 0.219 56.394 56.100 0.124 0.000 1.342 17 R CB 0.181 30.539 30.300 0.096 0.000 1.152 17 R HN 0.519 nan 8.270 nan 0.000 0.521 18 Q N -0.900 118.921 119.800 0.035 0.000 2.360 18 Q HA 0.122 4.462 4.340 -0.000 0.000 0.261 18 Q C 0.780 176.812 176.000 0.053 0.000 0.802 18 Q CA 0.519 56.330 55.803 0.012 0.000 0.983 18 Q CB 0.671 29.414 28.738 0.008 0.000 1.211 18 Q HN 0.297 nan 8.270 nan 0.000 0.523 19 A N 0.414 123.262 122.820 0.046 0.000 2.431 19 A HA 0.210 4.530 4.320 -0.000 0.000 0.239 19 A C 1.530 179.109 177.584 -0.008 0.000 1.230 19 A CA 0.044 52.100 52.037 0.032 0.000 0.928 19 A CB 0.052 19.073 19.000 0.034 0.000 1.006 19 A HN 0.341 nan 8.150 nan 0.000 0.520 20 M N -1.159 118.417 119.600 -0.040 0.000 2.191 20 M HA 0.248 4.728 4.480 -0.000 0.000 0.262 20 M C 0.452 176.697 176.300 -0.092 0.000 1.083 20 M CA 1.817 57.017 55.300 -0.167 0.000 1.154 20 M CB -0.345 32.014 32.600 -0.402 0.000 1.344 20 M HN 0.217 nan 8.290 nan 0.000 0.431 21 F N 0.425 120.300 119.950 -0.124 0.000 2.733 21 F HA 0.194 4.721 4.527 -0.000 0.000 0.301 21 F C 1.697 177.464 175.800 -0.055 0.000 1.240 21 F CA 0.445 58.399 58.000 -0.076 0.000 1.432 21 F CB -0.797 38.167 39.000 -0.060 0.000 1.089 21 F HN 0.254 nan 8.300 nan 0.000 0.533 22 R N -0.462 120.085 120.500 0.078 0.000 2.572 22 R HA 0.178 4.518 4.340 -0.000 0.000 0.370 22 R C 0.481 176.780 176.300 -0.001 0.000 1.005 22 R CA 0.215 56.338 56.100 0.039 0.000 1.146 22 R CB 0.080 30.406 30.300 0.043 0.000 1.390 22 R HN 0.026 nan 8.270 nan 0.000 0.553 23 N N -0.390 118.290 118.700 -0.033 0.000 2.266 23 N HA 0.032 4.772 4.740 -0.000 0.000 0.217 23 N C 0.955 176.422 175.510 -0.073 0.000 1.211 23 N CA 0.160 53.181 53.050 -0.048 0.000 0.881 23 N CB 0.363 38.816 38.487 -0.058 0.000 1.153 23 N HN 0.134 nan 8.380 nan 0.000 0.489 24 M N 0.086 119.615 119.600 -0.117 0.000 2.441 24 M HA 0.333 4.813 4.480 -0.000 0.000 0.244 24 M C 0.990 177.240 176.300 -0.084 0.000 1.122 24 M CA 0.323 55.534 55.300 -0.149 0.000 1.041 24 M CB 0.448 32.871 32.600 -0.295 0.000 1.438 24 M HN 0.074 nan 8.290 nan 0.000 0.484 25 A N -0.540 122.260 122.820 -0.033 0.000 2.195 25 A HA 0.352 4.672 4.320 -0.000 0.000 0.210 25 A C 1.751 179.341 177.584 0.010 0.000 1.165 25 A CA 0.664 52.706 52.037 0.009 0.000 0.806 25 A CB -0.435 18.592 19.000 0.045 0.000 0.847 25 A HN 0.543 nan 8.150 nan 0.000 0.482 26 G N -1.220 107.582 108.800 0.004 0.000 3.337 26 G HA2 0.314 4.274 3.960 -0.000 0.000 0.246 26 G HA3 0.314 4.274 3.960 -0.000 0.000 0.246 26 G C 0.624 175.561 174.900 0.061 0.000 1.131 26 G CA 0.709 45.819 45.100 0.017 0.000 0.773 26 G HN 0.332 nan 8.290 nan 0.000 0.544 27 S N -0.306 115.428 115.700 0.057 0.000 2.559 27 S HA 0.231 4.701 4.470 -0.000 0.000 0.226 27 S C 1.393 176.078 174.600 0.141 0.000 1.000 27 S CA -0.405 57.861 58.200 0.110 0.000 0.948 27 S CB 0.516 63.692 63.200 -0.041 0.000 0.870 27 S HN 0.373 nan 8.310 nan 0.000 0.497 28 L N 1.236 122.516 121.223 0.094 0.000 2.519 28 L HA 0.336 4.676 4.340 -0.000 0.000 0.194 28 L C 0.474 177.391 176.870 0.079 0.000 1.072 28 L CA 0.346 55.238 54.840 0.087 0.000 0.845 28 L CB 0.196 42.285 42.059 0.050 0.000 1.138 28 L HN 0.132 nan 8.230 nan 0.000 0.487 29 V N 0.236 120.181 119.914 0.052 0.000 1.959 29 V HA 0.296 4.416 4.120 -0.000 0.000 0.242 29 V C 0.620 176.710 176.094 -0.007 0.000 1.613 29 V CA 0.627 62.943 62.300 0.027 0.000 1.566 29 V CB -0.645 31.188 31.823 0.017 0.000 1.547 29 V HN 0.740 nan 8.190 nan 0.000 0.503 30 R N 0.807 121.282 120.500 -0.041 0.000 1.588 30 R HA 0.039 4.379 4.340 -0.000 0.000 0.030 30 R C 0.981 177.065 176.300 -0.360 0.000 0.818 30 R CA 0.914 56.892 56.100 -0.202 0.000 3.474 30 R CB -0.519 29.645 30.300 -0.226 0.000 0.772 30 R HN 0.576 nan 8.270 nan 0.000 0.576 31 H N 1.335 120.410 119.070 0.008 0.000 2.893 31 H HA 0.400 4.956 4.556 -0.000 0.000 0.270 31 H C 0.012 175.355 175.328 0.024 0.000 1.095 31 H CA 0.454 56.508 56.048 0.011 0.000 1.186 31 H CB 0.935 30.697 29.762 0.001 0.000 1.562 31 H HN 0.166 nan 8.280 nan 0.000 0.536 32 E N -0.526 119.741 120.200 0.112 0.000 3.904 32 E HA -0.240 4.110 4.350 -0.000 0.000 0.316 32 E C 0.033 176.697 176.600 0.107 0.000 0.643 32 E CA 1.657 58.114 56.400 0.096 0.000 1.129 32 E CB -1.523 28.221 29.700 0.073 0.000 1.635 32 E HN 0.519 nan 8.360 nan 0.000 0.424 33 I N -0.250 120.389 120.570 0.115 0.000 3.108 33 I HA 0.643 4.813 4.170 -0.000 0.000 0.312 33 I C 0.170 176.319 176.117 0.053 0.000 1.095 33 I CA -1.104 60.260 61.300 0.106 0.000 1.000 33 I CB 2.139 40.223 38.000 0.140 0.000 1.229 33 I HN -0.166 nan 8.210 nan 0.000 0.454 34 I N 1.781 122.354 120.570 0.005 0.000 2.722 34 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 34 I C -1.369 174.598 176.117 -0.251 0.000 1.267 34 I CA -0.724 60.515 61.300 -0.101 0.000 1.036 34 I CB 2.730 40.680 38.000 -0.083 0.000 1.281 34 I HN 0.591 nan 8.210 nan 0.000 0.423 35 K N 3.932 124.109 120.400 -0.371 0.000 2.413 35 K HA 0.775 5.095 4.320 -0.000 0.000 0.257 35 K C -0.630 175.777 176.600 -0.322 0.000 0.946 35 K CA -0.601 55.340 56.287 -0.577 0.000 0.823 35 K CB 2.664 34.672 32.500 -0.819 0.000 1.109 35 K HN 0.585 nan 8.250 nan 0.000 0.427 36 T N 0.159 114.562 114.554 -0.252 0.000 2.661 36 T HA 0.190 4.540 4.350 -0.000 0.000 0.305 36 T C -0.988 173.641 174.700 -0.118 0.000 1.535 36 T CA -0.594 61.407 62.100 -0.166 0.000 1.000 36 T CB 0.907 69.677 68.868 -0.162 0.000 1.811 36 T HN 0.505 nan 8.240 nan 0.000 0.471 37 T N 2.806 117.306 114.554 -0.089 0.000 2.928 37 T HA 0.169 4.519 4.350 -0.000 0.000 0.305 37 T C 1.474 176.145 174.700 -0.050 0.000 1.035 37 T CA -0.059 62.007 62.100 -0.057 0.000 1.145 37 T CB 0.604 69.449 68.868 -0.039 0.000 0.963 37 T HN 0.495 nan 8.240 nan 0.000 0.545 38 L N 5.953 127.153 121.223 -0.038 0.000 1.971 38 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 38 L C -0.790 176.071 176.870 -0.014 0.000 1.072 38 L CA 2.037 56.860 54.840 -0.029 0.000 0.758 38 L CB -1.555 40.484 42.059 -0.033 0.000 0.889 38 L HN 0.478 nan 8.230 nan 0.000 0.433 39 P HA -0.220 nan 4.420 nan 0.000 0.216 39 P C 1.535 178.857 177.300 0.036 0.000 1.153 39 P CA 1.762 64.873 63.100 0.017 0.000 0.858 39 P CB -0.096 31.617 31.700 0.021 0.000 0.789 40 K N -0.890 119.515 120.400 0.009 0.000 2.155 40 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 40 K C 1.966 178.544 176.600 -0.036 0.000 1.052 40 K CA 1.224 57.503 56.287 -0.014 0.000 0.948 40 K CB -0.368 32.075 32.500 -0.095 0.000 0.728 40 K HN -0.004 nan 8.250 nan 0.000 0.448 41 A N 1.396 124.193 122.820 -0.039 0.000 1.872 41 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 41 A C 1.833 179.421 177.584 0.008 0.000 1.187 41 A CA 1.239 53.254 52.037 -0.037 0.000 0.614 41 A CB -0.237 18.735 19.000 -0.047 0.000 0.826 41 A HN 0.194 nan 8.150 nan 0.000 0.442 42 K N -0.125 120.284 120.400 0.015 0.000 2.113 42 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 42 K C 1.891 178.522 176.600 0.052 0.000 1.047 42 K CA 1.594 57.894 56.287 0.021 0.000 0.928 42 K CB -0.100 32.408 32.500 0.013 0.000 0.716 42 K HN 0.446 nan 8.250 nan 0.000 0.446 43 E N 0.679 120.948 120.200 0.115 0.000 2.107 43 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 43 E C 2.014 178.779 176.600 0.276 0.000 0.982 43 E CA 0.639 57.159 56.400 0.200 0.000 0.809 43 E CB -0.190 29.735 29.700 0.375 0.000 0.756 43 E HN 0.172 nan 8.360 nan 0.000 0.459 44 L N 1.590 122.977 121.223 0.273 0.000 2.261 44 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 44 L C 2.090 179.027 176.870 0.112 0.000 1.114 44 L CA 1.435 56.406 54.840 0.219 0.000 0.777 44 L CB -0.142 41.930 42.059 0.021 0.000 0.910 44 L HN -0.068 nan 8.230 nan 0.000 0.440 45 R N -0.274 120.261 120.500 0.057 0.000 2.066 45 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 45 R C 1.940 178.233 176.300 -0.012 0.000 1.131 45 R CA 1.676 57.776 56.100 0.000 0.000 0.955 45 R CB -0.439 29.844 30.300 -0.028 0.000 0.851 45 R HN 0.365 nan 8.270 nan 0.000 0.432 46 R N 0.390 120.889 120.500 -0.002 0.000 2.395 46 R HA -0.016 4.324 4.340 -0.000 0.000 0.203 46 R C 1.064 177.354 176.300 -0.017 0.000 1.076 46 R CA 0.397 56.481 56.100 -0.026 0.000 1.059 46 R CB 0.066 30.343 30.300 -0.038 0.000 0.860 46 R HN 0.115 nan 8.270 nan 0.000 0.476 47 V N -1.815 118.111 119.914 0.021 0.000 3.103 47 V HA -0.030 4.090 4.120 -0.000 0.000 0.229 47 V C 1.778 177.892 176.094 0.033 0.000 1.304 47 V CA 0.259 62.580 62.300 0.035 0.000 1.298 47 V CB 0.567 32.451 31.823 0.102 0.000 1.093 47 V HN -0.015 nan 8.190 nan 0.000 0.489 48 V N 0.575 120.510 119.914 0.036 0.000 2.427 48 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 48 V C 2.339 178.441 176.094 0.014 0.000 1.051 48 V CA 2.286 64.600 62.300 0.023 0.000 1.048 48 V CB -0.419 31.416 31.823 0.020 0.000 0.666 48 V HN 0.603 nan 8.190 nan 0.000 0.456 49 E N -0.166 120.030 120.200 -0.007 0.000 2.072 49 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 49 E C -0.464 176.161 176.600 0.043 0.000 0.982 49 E CA 1.222 57.621 56.400 -0.002 0.000 0.803 49 E CB -0.862 28.737 29.700 -0.169 0.000 0.755 49 E HN 0.551 nan 8.360 nan 0.000 0.453 50 P HA -0.101 nan 4.420 nan 0.000 0.226 50 P C 0.986 178.294 177.300 0.013 0.000 1.153 50 P CA 0.932 64.040 63.100 0.014 0.000 0.777 50 P CB 0.094 31.793 31.700 -0.001 0.000 0.794 51 L N -1.419 119.806 121.223 0.004 0.000 2.599 51 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 51 L C 1.765 178.580 176.870 -0.091 0.000 1.141 51 L CA 0.598 55.422 54.840 -0.027 0.000 0.877 51 L CB -0.260 41.791 42.059 -0.013 0.000 1.009 51 L HN -0.001 nan 8.230 nan 0.000 0.447 52 I N -1.642 118.901 120.570 -0.046 0.000 3.790 52 I HA -0.072 4.098 4.170 -0.000 0.000 0.305 52 I C 1.910 177.957 176.117 -0.117 0.000 1.253 52 I CA 0.508 61.742 61.300 -0.110 0.000 1.355 52 I CB 0.216 38.164 38.000 -0.087 0.000 1.137 52 I HN 0.109 nan 8.210 nan 0.000 0.435 53 T N 1.861 116.413 114.554 -0.003 0.000 3.067 53 T HA 0.013 4.363 4.350 -0.000 0.000 0.261 53 T C 1.734 176.425 174.700 -0.015 0.000 1.110 53 T CA 0.687 62.795 62.100 0.014 0.000 1.113 53 T CB -0.074 68.842 68.868 0.080 0.000 0.917 53 T HN 0.407 nan 8.240 nan 0.000 0.499 54 L N -1.150 120.049 121.223 -0.040 0.000 2.556 54 L HA 0.650 4.990 4.340 -0.000 0.000 0.226 54 L C 2.234 179.029 176.870 -0.125 0.000 1.089 54 L CA 0.143 54.982 54.840 -0.002 0.000 0.864 54 L CB -0.257 41.837 42.059 0.058 0.000 1.067 54 L HN 0.086 nan 8.230 nan 0.000 0.477 55 A N 0.277 122.838 122.820 -0.433 0.000 2.218 55 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 55 A C 2.243 179.496 177.584 -0.551 0.000 1.168 55 A CA 0.572 51.919 52.037 -1.149 0.000 0.804 55 A CB -0.273 18.140 19.000 -0.979 0.000 0.834 55 A HN 0.432 nan 8.150 nan 0.000 0.482 56 K N 0.186 120.449 120.400 -0.228 0.000 2.366 56 K HA -0.041 4.279 4.320 -0.000 0.000 0.198 56 K C 1.243 177.846 176.600 0.006 0.000 1.044 56 K CA 1.302 57.531 56.287 -0.097 0.000 0.973 56 K CB -0.034 32.421 32.500 -0.075 0.000 0.767 56 K HN 0.671 nan 8.250 nan 0.000 0.475 57 T N -2.513 112.084 114.554 0.071 0.000 2.923 57 T HA 0.242 4.592 4.350 -0.000 0.000 0.282 57 T C 0.280 175.178 174.700 0.329 0.000 1.137 57 T CA -0.646 61.547 62.100 0.154 0.000 0.958 57 T CB 1.216 70.162 68.868 0.130 0.000 1.961 57 T HN -0.070 nan 8.240 nan 0.000 0.586 58 D N -0.903 119.644 120.400 0.245 0.000 3.766 58 D HA 0.365 5.005 4.640 -0.000 0.000 0.154 58 D C -0.504 175.811 176.300 0.025 0.000 1.496 58 D CA 1.039 55.135 54.000 0.160 0.000 1.389 58 D CB 0.733 41.585 40.800 0.087 0.000 1.737 58 D HN 0.948 nan 8.370 nan 0.000 0.404 59 S N -1.030 114.662 115.700 -0.015 0.000 3.465 59 S HA -0.162 4.308 4.470 -0.000 0.000 0.849 59 S C 1.287 175.847 174.600 -0.067 0.000 1.200 59 S CA 0.678 58.863 58.200 -0.024 0.000 0.947 59 S CB -0.885 62.321 63.200 0.011 0.000 0.609 59 S HN 0.904 nan 8.310 nan 0.000 0.300 60 V N 2.064 121.947 119.914 -0.052 0.000 3.026 60 V HA 0.141 4.261 4.120 -0.000 0.000 0.265 60 V C 2.451 178.517 176.094 -0.048 0.000 1.121 60 V CA 2.318 64.582 62.300 -0.060 0.000 1.142 60 V CB -2.107 29.690 31.823 -0.043 0.000 0.730 60 V HN 1.442 nan 8.190 nan 0.000 0.503 61 A N 1.638 124.445 122.820 -0.022 0.000 1.821 61 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 61 A C 1.200 178.798 177.584 0.024 0.000 1.214 61 A CA 1.406 53.447 52.037 0.007 0.000 0.608 61 A CB -0.896 18.121 19.000 0.029 0.000 0.862 61 A HN 0.642 nan 8.150 nan 0.000 0.448 62 N N -0.456 118.276 118.700 0.054 0.000 2.470 62 N HA 0.462 5.202 4.740 -0.000 0.000 0.268 62 N C 0.459 175.881 175.510 -0.147 0.000 1.136 62 N CA 0.428 53.562 53.050 0.142 0.000 0.961 62 N CB 1.366 40.098 38.487 0.408 0.000 1.067 62 N HN 0.482 nan 8.380 nan 0.000 0.468 63 R N 0.408 120.884 120.500 -0.040 0.000 1.824 63 R HA -0.088 4.252 4.340 -0.000 0.000 0.369 63 R C 0.595 176.968 176.300 0.122 0.000 0.207 63 R CA 0.565 56.582 56.100 -0.139 0.000 1.427 63 R CB -0.739 29.351 30.300 -0.350 0.000 1.829 63 R HN 0.593 nan 8.270 nan 0.000 0.191 64 R N -0.821 119.738 120.500 0.097 0.000 2.191 64 R HA 0.285 4.625 4.340 -0.000 0.000 0.187 64 R C 1.229 177.616 176.300 0.145 0.000 1.078 64 R CA 0.664 56.816 56.100 0.086 0.000 1.139 64 R CB -0.239 30.056 30.300 -0.008 0.000 1.120 64 R HN -0.088 nan 8.270 nan 0.000 0.536 65 L N 1.338 122.631 121.223 0.117 0.000 2.083 65 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 65 L C 2.381 179.349 176.870 0.163 0.000 1.083 65 L CA 2.007 56.919 54.840 0.119 0.000 0.752 65 L CB -0.659 41.458 42.059 0.097 0.000 0.899 65 L HN 0.269 nan 8.230 nan 0.000 0.433 66 A N -1.933 121.020 122.820 0.221 0.000 2.067 66 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 66 A C 2.175 179.900 177.584 0.234 0.000 1.156 66 A CA 0.698 52.882 52.037 0.246 0.000 0.683 66 A CB -0.677 18.575 19.000 0.420 0.000 0.808 66 A HN 0.345 nan 8.150 nan 0.000 0.455 67 F N 0.934 120.943 119.950 0.099 0.000 2.128 67 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 67 F C 2.503 178.334 175.800 0.052 0.000 1.100 67 F CA 0.572 58.612 58.000 0.067 0.000 1.260 67 F CB -0.666 38.355 39.000 0.034 0.000 1.009 67 F HN 0.260 nan 8.300 nan 0.000 0.476 68 A N 1.660 124.708 122.820 0.380 0.000 1.870 68 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 68 A C 1.119 178.805 177.584 0.169 0.000 1.224 68 A CA 1.693 53.872 52.037 0.237 0.000 0.650 68 A CB -1.154 17.928 19.000 0.137 0.000 0.836 68 A HN 0.392 nan 8.150 nan 0.000 0.454 69 R N -0.044 120.530 120.500 0.122 0.000 2.401 69 R HA 0.281 4.621 4.340 -0.000 0.000 0.299 69 R C -0.578 175.751 176.300 0.049 0.000 1.064 69 R CA 0.744 56.890 56.100 0.077 0.000 1.000 69 R CB -1.042 29.295 30.300 0.062 0.000 0.973 69 R HN 0.355 nan 8.270 nan 0.000 0.438 70 T N 1.568 116.140 114.554 0.031 0.000 3.501 70 T HA -0.183 4.167 4.350 -0.000 0.000 0.411 70 T C 0.350 174.997 174.700 -0.088 0.000 0.766 70 T CA 0.942 63.036 62.100 -0.011 0.000 2.129 70 T CB -1.049 67.810 68.868 -0.014 0.000 1.711 70 T HN 0.753 nan 8.240 nan 0.000 0.712 71 R N 1.965 122.436 120.500 -0.048 0.000 2.586 71 R HA 0.213 4.553 4.340 -0.000 0.000 0.346 71 R C -0.516 175.631 176.300 -0.254 0.000 1.044 71 R CA 0.442 56.471 56.100 -0.118 0.000 1.004 71 R CB 0.079 30.454 30.300 0.125 0.000 0.968 71 R HN 0.432 nan 8.270 nan 0.000 0.438 72 D N 3.015 123.075 120.400 -0.566 0.000 2.219 72 D HA 0.058 4.698 4.640 -0.000 0.000 0.191 72 D C -0.710 175.341 176.300 -0.415 0.000 1.272 72 D CA -0.522 53.269 54.000 -0.347 0.000 0.873 72 D CB 0.639 41.336 40.800 -0.172 0.000 1.730 72 D HN 0.533 nan 8.370 nan 0.000 0.519 73 N N 1.472 119.983 118.700 -0.314 0.000 2.457 73 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 73 N C 1.488 176.957 175.510 -0.068 0.000 1.050 73 N CA 0.438 53.389 53.050 -0.164 0.000 0.906 73 N CB 0.199 38.685 38.487 -0.002 0.000 0.968 73 N HN 0.607 nan 8.380 nan 0.000 0.445 74 E N 1.030 121.190 120.200 -0.065 0.000 2.209 74 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 74 E C 1.449 178.030 176.600 -0.033 0.000 0.993 74 E CA 1.159 57.535 56.400 -0.038 0.000 0.819 74 E CB -0.023 29.654 29.700 -0.038 0.000 0.745 74 E HN 0.603 nan 8.360 nan 0.000 0.477 75 I N -1.736 118.805 120.570 -0.049 0.000 4.035 75 I HA 0.046 4.216 4.170 -0.000 0.000 0.321 75 I C 1.935 178.066 176.117 0.024 0.000 1.289 75 I CA 0.122 61.410 61.300 -0.021 0.000 1.236 75 I CB 0.603 38.584 38.000 -0.032 0.000 1.076 75 I HN 0.015 nan 8.210 nan 0.000 0.418 76 V N -0.548 119.374 119.914 0.013 0.000 3.217 76 V HA 0.258 4.378 4.120 -0.000 0.000 0.264 76 V C 2.355 178.550 176.094 0.168 0.000 1.135 76 V CA 1.161 63.546 62.300 0.142 0.000 1.142 76 V CB -0.995 30.866 31.823 0.062 0.000 0.754 76 V HN 0.405 nan 8.190 nan 0.000 0.484 77 A N 0.904 123.772 122.820 0.080 0.000 1.844 77 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 77 A C 2.193 179.823 177.584 0.077 0.000 1.221 77 A CA 1.496 53.575 52.037 0.069 0.000 0.607 77 A CB -0.688 18.328 19.000 0.028 0.000 0.878 77 A HN 0.457 nan 8.150 nan 0.000 0.451 78 K N -0.567 119.858 120.400 0.043 0.000 2.286 78 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 78 K C 0.367 176.991 176.600 0.040 0.000 1.045 78 K CA 0.581 56.885 56.287 0.028 0.000 0.935 78 K CB -0.505 31.998 32.500 0.005 0.000 0.737 78 K HN 0.492 nan 8.250 nan 0.000 0.460 79 L N -0.615 120.653 121.223 0.076 0.000 2.416 79 L HA 0.182 4.522 4.340 -0.000 0.000 0.262 79 L C 0.538 177.516 176.870 0.179 0.000 1.093 79 L CA -0.417 54.431 54.840 0.013 0.000 0.801 79 L CB 0.394 42.400 42.059 -0.089 0.000 1.191 79 L HN 0.208 nan 8.230 nan 0.000 0.459 80 F N -1.062 118.895 119.950 0.013 0.000 2.571 80 F HA -0.404 4.123 4.527 -0.000 0.000 0.671 80 F C 1.296 177.096 175.800 0.001 0.000 0.488 80 F CA 1.654 59.660 58.000 0.009 0.000 0.731 80 F CB -1.120 37.889 39.000 0.015 0.000 1.619 80 F HN 0.563 nan 8.300 nan 0.000 0.262 81 N N 0.526 119.346 118.700 0.199 0.000 2.322 81 N HA 0.215 4.955 4.740 -0.000 0.000 0.216 81 N C 0.836 176.372 175.510 0.043 0.000 1.144 81 N CA 1.015 54.124 53.050 0.100 0.000 0.830 81 N CB 0.738 39.275 38.487 0.083 0.000 1.034 81 N HN 0.809 nan 8.380 nan 0.000 0.484 82 E N -1.113 119.101 120.200 0.023 0.000 2.876 82 E HA 0.057 4.407 4.350 -0.000 0.000 0.286 82 E C 0.328 176.897 176.600 -0.051 0.000 1.128 82 E CA -0.140 56.249 56.400 -0.019 0.000 2.071 82 E CB -0.593 29.100 29.700 -0.012 0.000 2.256 82 E HN -0.056 nan 8.360 nan 0.000 1.056 83 L N 1.882 123.088 121.223 -0.029 0.000 2.141 83 L HA 0.128 4.468 4.340 -0.000 0.000 0.209 83 L C 2.247 179.106 176.870 -0.017 0.000 1.094 83 L CA 2.180 57.028 54.840 0.012 0.000 0.763 83 L CB -0.716 41.405 42.059 0.105 0.000 0.908 83 L HN 0.458 nan 8.230 nan 0.000 0.437 84 G N 0.036 108.793 108.800 -0.072 0.000 2.459 84 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 84 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 84 G C -0.716 174.154 174.900 -0.050 0.000 1.183 84 G CA 0.852 45.904 45.100 -0.080 0.000 0.776 84 G HN 0.319 nan 8.290 nan 0.000 0.552 85 P HA 0.015 nan 4.420 nan 0.000 0.212 85 P C 1.906 179.138 177.300 -0.113 0.000 1.180 85 P CA 0.850 63.916 63.100 -0.058 0.000 0.902 85 P CB -0.096 31.576 31.700 -0.046 0.000 0.778 86 R N -1.437 118.953 120.500 -0.183 0.000 2.170 86 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 86 R C 0.733 176.730 176.300 -0.505 0.000 1.145 86 R CA 1.183 57.070 56.100 -0.356 0.000 0.984 86 R CB -0.690 29.327 30.300 -0.471 0.000 0.869 86 R HN 0.243 nan 8.270 nan 0.000 0.455 87 F N -1.082 118.761 119.950 -0.178 0.000 2.855 87 F HA 0.353 4.880 4.527 -0.000 0.000 0.317 87 F C 1.239 176.875 175.800 -0.273 0.000 1.169 87 F CA -0.696 57.128 58.000 -0.294 0.000 1.299 87 F CB 0.478 39.139 39.000 -0.564 0.000 0.962 87 F HN -0.069 nan 8.300 nan 0.000 0.506 88 A N -0.178 122.625 122.820 -0.029 0.000 1.878 88 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 88 A C 2.364 179.952 177.584 0.006 0.000 1.192 88 A CA 1.497 53.521 52.037 -0.021 0.000 0.619 88 A CB -0.774 18.213 19.000 -0.022 0.000 0.837 88 A HN 0.335 nan 8.150 nan 0.000 0.446 89 S N 0.209 115.913 115.700 0.007 0.000 2.353 89 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 89 S C 1.388 176.029 174.600 0.069 0.000 1.035 89 S CA 0.953 59.170 58.200 0.028 0.000 1.025 89 S CB -0.512 62.696 63.200 0.014 0.000 0.902 89 S HN 0.538 nan 8.310 nan 0.000 0.440 90 R N 1.590 122.160 120.500 0.116 0.000 2.944 90 R HA 0.404 4.744 4.340 -0.000 0.000 0.279 90 R C -0.325 176.103 176.300 0.213 0.000 1.048 90 R CA 0.767 56.992 56.100 0.208 0.000 1.196 90 R CB 0.070 30.603 30.300 0.388 0.000 1.134 90 R HN 0.543 nan 8.270 nan 0.000 0.525 91 A N 0.727 123.730 122.820 0.305 0.000 2.881 91 A HA 0.457 4.777 4.320 -0.000 0.000 0.265 91 A C -0.097 177.579 177.584 0.153 0.000 1.297 91 A CA 0.071 52.266 52.037 0.264 0.000 0.989 91 A CB 0.256 19.335 19.000 0.131 0.000 1.421 91 A HN 0.911 nan 8.150 nan 0.000 0.688 92 G N 0.206 109.040 108.800 0.058 0.000 1.849 92 G HA2 0.426 4.386 3.960 -0.000 0.000 0.066 92 G HA3 0.426 4.386 3.960 -0.000 0.000 0.066 92 G C 0.704 175.198 174.900 -0.677 0.000 0.986 92 G CA 0.330 45.252 45.100 -0.296 0.000 1.081 92 G HN 1.660 nan 8.290 nan 0.000 0.306 93 G N 0.858 109.474 108.800 -0.306 0.000 2.865 93 G HA2 0.469 4.429 3.960 -0.000 0.000 0.292 93 G HA3 0.469 4.429 3.960 -0.000 0.000 0.292 93 G C 0.214 175.017 174.900 -0.162 0.000 0.800 93 G CA -0.038 44.903 45.100 -0.266 0.000 1.838 93 G HN 0.479 nan 8.290 nan 0.000 0.535 94 Y N 0.722 120.821 120.300 -0.335 0.000 2.495 94 Y HA 0.356 4.906 4.550 -0.000 0.000 0.293 94 Y C 1.191 176.887 175.900 -0.340 0.000 1.186 94 Y CA -1.187 56.488 58.100 -0.710 0.000 1.266 94 Y CB -0.330 37.281 38.460 -1.414 0.000 1.101 94 Y HN 0.270 nan 8.280 nan 0.000 0.517 95 T N 0.651 115.145 114.554 -0.099 0.000 3.105 95 T HA 0.529 4.879 4.350 -0.000 0.000 0.321 95 T C -1.231 173.459 174.700 -0.016 0.000 1.135 95 T CA -0.802 61.276 62.100 -0.037 0.000 1.053 95 T CB 1.495 70.324 68.868 -0.066 0.000 1.133 95 T HN 0.190 nan 8.240 nan 0.000 0.463 96 R N 3.064 123.578 120.500 0.023 0.000 2.732 96 R HA 0.699 5.039 4.340 -0.000 0.000 0.278 96 R C 1.166 177.483 176.300 0.029 0.000 0.976 96 R CA -0.618 55.498 56.100 0.026 0.000 0.963 96 R CB 0.660 30.988 30.300 0.046 0.000 1.150 96 R HN 0.705 nan 8.270 nan 0.000 0.478 97 I N 0.601 121.185 120.570 0.022 0.000 2.810 97 I HA 0.241 4.411 4.170 -0.000 0.000 0.262 97 I C -0.200 175.950 176.117 0.054 0.000 1.131 97 I CA -0.043 61.273 61.300 0.027 0.000 1.453 97 I CB 0.151 38.156 38.000 0.007 0.000 1.161 97 I HN 0.483 nan 8.210 nan 0.000 0.444 98 L N 3.432 124.680 121.223 0.043 0.000 3.943 98 L HA -0.211 4.129 4.340 -0.000 0.000 0.529 98 L C 0.154 177.072 176.870 0.080 0.000 1.173 98 L CA 1.152 56.019 54.840 0.044 0.000 0.737 98 L CB -1.606 40.478 42.059 0.040 0.000 1.321 98 L HN 0.607 nan 8.230 nan 0.000 0.794 99 K N -0.455 119.970 120.400 0.042 0.000 2.322 99 K HA 0.409 4.729 4.320 -0.000 0.000 0.283 99 K C 1.232 177.850 176.600 0.030 0.000 1.042 99 K CA -0.106 56.207 56.287 0.042 0.000 0.958 99 K CB 1.100 33.596 32.500 -0.006 0.000 0.984 99 K HN 0.427 nan 8.250 nan 0.000 0.473 100 C N 1.319 120.663 119.300 0.073 0.000 4.187 100 C HA 0.671 5.131 4.460 -0.000 0.000 0.266 100 C C 0.972 175.938 174.990 -0.040 0.000 1.649 100 C CA 0.408 59.456 59.018 0.048 0.000 1.571 100 C CB -1.050 26.787 27.740 0.161 0.000 1.894 100 C HN 1.080 nan 8.230 nan 0.000 0.672 101 G N -1.065 107.702 108.800 -0.055 0.000 2.453 101 G HA2 0.416 4.376 3.960 -0.000 0.000 0.665 101 G HA3 0.416 4.376 3.960 -0.000 0.000 0.665 101 G C -0.828 174.022 174.900 -0.083 0.000 1.411 101 G CA -0.368 44.594 45.100 -0.231 0.000 0.889 101 G HN 1.256 nan 8.290 nan 0.000 0.651 102 F N -1.211 118.750 119.950 0.019 0.000 2.160 102 F HA -0.105 4.422 4.527 -0.000 0.000 0.416 102 F C 0.803 176.610 175.800 0.011 0.000 1.174 102 F CA 0.574 58.581 58.000 0.013 0.000 1.373 102 F CB -0.531 38.476 39.000 0.013 0.000 2.115 102 F HN 0.981 nan 8.300 nan 0.000 0.747 103 R N 2.688 123.302 120.500 0.190 0.000 2.441 103 R HA 0.716 5.056 4.340 -0.000 0.000 0.284 103 R C 1.266 177.614 176.300 0.080 0.000 1.070 103 R CA 0.217 56.377 56.100 0.100 0.000 1.047 103 R CB 1.158 31.491 30.300 0.055 0.000 1.016 103 R HN 0.632 nan 8.270 nan 0.000 0.477 104 A N 4.299 127.150 122.820 0.052 0.000 2.200 104 A HA -0.229 4.091 4.320 -0.000 0.000 0.210 104 A C 1.828 179.423 177.584 0.020 0.000 1.266 104 A CA 2.083 54.138 52.037 0.030 0.000 0.839 104 A CB -2.010 17.002 19.000 0.020 0.000 0.813 104 A HN 0.982 nan 8.150 nan 0.000 0.520 105 G N 0.656 109.465 108.800 0.014 0.000 2.957 105 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.207 105 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.207 105 G C 0.328 175.236 174.900 0.013 0.000 1.389 105 G CA 1.233 46.338 45.100 0.009 0.000 0.796 105 G HN 0.936 nan 8.290 nan 0.000 0.704 106 D N -0.203 120.208 120.400 0.019 0.000 2.424 106 D HA 0.010 4.650 4.640 -0.000 0.000 0.244 106 D C 0.232 176.562 176.300 0.051 0.000 1.134 106 D CA -0.366 53.651 54.000 0.027 0.000 0.881 106 D CB 0.109 40.925 40.800 0.026 0.000 1.191 106 D HN 0.317 nan 8.370 nan 0.000 0.445 107 N N 1.145 119.879 118.700 0.056 0.000 3.103 107 N HA 0.209 4.949 4.740 -0.000 0.000 0.305 107 N C -1.112 174.504 175.510 0.175 0.000 1.232 107 N CA -0.403 52.715 53.050 0.113 0.000 1.190 107 N CB -0.180 38.336 38.487 0.048 0.000 1.461 107 N HN 0.533 nan 8.380 nan 0.000 0.538 108 A N 2.807 125.713 122.820 0.144 0.000 2.303 108 A HA 0.446 4.766 4.320 -0.000 0.000 0.320 108 A C -2.385 175.240 177.584 0.068 0.000 1.192 108 A CA -1.589 50.504 52.037 0.093 0.000 0.821 108 A CB 0.940 19.969 19.000 0.048 0.000 1.188 108 A HN 0.321 nan 8.150 nan 0.000 0.492 109 P HA 0.032 nan 4.420 nan 0.000 0.258 109 P C -0.442 176.826 177.300 -0.053 0.000 1.187 109 P CA 0.745 63.797 63.100 -0.079 0.000 0.767 109 P CB 0.303 31.950 31.700 -0.089 0.000 0.770 110 M N 2.448 122.017 119.600 -0.053 0.000 2.613 110 M HA 0.740 5.220 4.480 -0.000 0.000 0.301 110 M C 0.438 176.721 176.300 -0.027 0.000 1.205 110 M CA -0.722 54.554 55.300 -0.040 0.000 0.950 110 M CB 2.015 34.600 32.600 -0.024 0.000 1.585 110 M HN 0.382 nan 8.290 nan 0.000 0.490 111 A N 0.303 123.100 122.820 -0.039 0.000 2.593 111 A HA 0.777 5.097 4.320 -0.000 0.000 0.304 111 A C -2.107 175.466 177.584 -0.020 0.000 1.233 111 A CA -0.460 51.594 52.037 0.028 0.000 0.661 111 A CB 1.352 20.355 19.000 0.005 0.000 1.338 111 A HN 0.757 nan 8.150 nan 0.000 0.495 112 Y N 0.061 120.345 120.300 -0.026 0.000 2.516 112 Y HA 0.348 4.898 4.550 -0.000 0.000 0.329 112 Y C -0.277 175.616 175.900 -0.012 0.000 1.095 112 Y CA -0.153 57.936 58.100 -0.018 0.000 1.213 112 Y CB 1.301 39.754 38.460 -0.012 0.000 1.109 112 Y HN 0.641 nan 8.280 nan 0.000 0.630 113 I N 3.867 124.468 120.570 0.052 0.000 2.452 113 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 113 I C -0.342 175.813 176.117 0.063 0.000 1.079 113 I CA 0.448 61.774 61.300 0.044 0.000 1.387 113 I CB 0.312 38.314 38.000 0.003 0.000 1.404 113 I HN 0.521 nan 8.210 nan 0.000 0.522 114 E N 8.204 128.453 120.200 0.082 0.000 2.366 114 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 114 E C -1.675 174.988 176.600 0.105 0.000 0.923 114 E CA -0.780 55.679 56.400 0.098 0.000 0.761 114 E CB 1.761 31.534 29.700 0.122 0.000 1.231 114 E HN 0.633 nan 8.360 nan 0.000 0.443 115 L N 3.174 124.478 121.223 0.135 0.000 2.490 115 L HA 0.046 4.386 4.340 -0.000 0.000 0.274 115 L C 1.918 178.941 176.870 0.254 0.000 1.201 115 L CA -0.397 54.572 54.840 0.216 0.000 0.869 115 L CB 0.484 42.719 42.059 0.293 0.000 1.123 115 L HN 0.471 nan 8.230 nan 0.000 0.484 116 V N 1.613 121.730 119.914 0.338 0.000 2.392 116 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 116 V C 1.550 177.776 176.094 0.220 0.000 1.059 116 V CA 2.120 64.587 62.300 0.279 0.000 1.051 116 V CB -0.643 31.372 31.823 0.319 0.000 0.658 116 V HN 1.053 nan 8.190 nan 0.000 0.455 117 D N 0.121 120.657 120.400 0.227 0.000 2.676 117 D HA -0.072 4.568 4.640 -0.000 0.000 0.239 117 D C 1.359 177.660 176.300 0.002 0.000 1.213 117 D CA -0.083 53.911 54.000 -0.009 0.000 0.835 117 D CB -0.668 39.946 40.800 -0.310 0.000 1.009 117 D HN 0.291 nan 8.370 nan 0.000 0.479 118 R N 0.930 121.465 120.500 0.059 0.000 2.788 118 R HA 0.018 4.358 4.340 -0.000 0.000 0.264 118 R C 0.190 176.504 176.300 0.024 0.000 1.267 118 R CA -0.060 56.066 56.100 0.044 0.000 1.213 118 R CB -0.348 29.994 30.300 0.070 0.000 1.256 118 R HN 0.141 nan 8.270 nan 0.000 0.556 119 S N 0.072 115.776 115.700 0.007 0.000 3.870 119 S HA -0.008 4.462 4.470 -0.000 0.000 0.198 119 S C 0.285 174.883 174.600 -0.004 0.000 1.336 119 S CA -0.508 57.692 58.200 0.001 0.000 1.049 119 S CB -0.068 63.128 63.200 -0.007 0.000 1.412 119 S HN 0.325 nan 8.310 nan 0.000 0.448 120 E N 0.000 120.201 120.200 0.002 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.401 56.400 0.001 0.000 0.976 120 E CB 0.000 29.706 29.700 0.009 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440