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 1vow_1_Q DATA FIRST_RESID 2 DATA SEQUENCE QTHIKINRGE LLRGIEQDHT RQLPDFRPGD TVRVDTKVRE GNRTRSQAFE DATA SEQUENCE GVVIAINGSG SRKSFTVRKI SFGEGVERVF PFASPLVNQV TIVERGKVRR DATA SEQUENCE AKLYYLRELR GKAARIKSDR SRVMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.022 176.000 0.037 0.000 1.003 2 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 2 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 3 T N 1.641 116.231 114.554 0.061 0.000 3.824 3 T HA 0.176 4.526 4.350 -0.000 0.000 0.232 3 T C -1.390 173.383 174.700 0.122 0.000 0.927 3 T CA -0.503 61.636 62.100 0.064 0.000 1.620 3 T CB 0.031 68.924 68.868 0.041 0.000 0.762 3 T HN 0.567 nan 8.240 nan 0.000 0.619 4 H N 1.916 120.986 119.070 -0.001 0.000 3.184 4 H HA 0.431 4.987 4.556 -0.000 0.000 0.317 4 H C -1.328 174.000 175.328 -0.001 0.000 1.065 4 H CA -0.591 55.456 56.048 -0.001 0.000 1.462 4 H CB 0.691 30.452 29.762 -0.002 0.000 2.037 4 H HN 0.332 nan 8.280 nan 0.000 0.431 5 I N 3.068 123.541 120.570 -0.161 0.000 2.926 5 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 5 I C 0.167 176.199 176.117 -0.141 0.000 0.901 5 I CA -0.296 60.970 61.300 -0.058 0.000 2.327 5 I CB 0.124 38.116 38.000 -0.012 0.000 1.697 5 I HN 0.377 nan 8.210 nan 0.000 0.450 6 K N 0.935 121.263 120.400 -0.120 0.000 3.529 6 K HA 0.578 4.898 4.320 -0.000 0.000 0.163 6 K C -1.753 174.801 176.600 -0.076 0.000 1.066 6 K CA -0.006 56.221 56.287 -0.100 0.000 0.748 6 K CB 0.873 33.342 32.500 -0.052 0.000 0.839 6 K HN 0.400 nan 8.250 nan 0.000 0.503 7 I N 1.067 121.584 120.570 -0.090 0.000 2.692 7 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 7 I C -1.035 175.045 176.117 -0.061 0.000 1.200 7 I CA -1.086 60.178 61.300 -0.059 0.000 1.036 7 I CB 2.137 40.112 38.000 -0.042 0.000 1.258 7 I HN 0.147 nan 8.210 nan 0.000 0.421 8 N N 5.500 124.174 118.700 -0.042 0.000 2.678 8 N HA 0.292 5.032 4.740 -0.000 0.000 0.231 8 N C -1.021 174.475 175.510 -0.022 0.000 1.038 8 N CA -0.429 52.601 53.050 -0.035 0.000 0.932 8 N CB 0.515 38.986 38.487 -0.028 0.000 1.176 8 N HN 0.442 nan 8.380 nan 0.000 0.511 9 R N 2.296 122.784 120.500 -0.021 0.000 2.247 9 R HA 0.482 4.822 4.340 -0.000 0.000 0.329 9 R C 0.149 176.445 176.300 -0.006 0.000 1.014 9 R CA -0.502 55.591 56.100 -0.011 0.000 0.907 9 R CB 1.211 31.505 30.300 -0.010 0.000 1.146 9 R HN 0.624 nan 8.270 nan 0.000 0.499 10 G N 2.298 111.096 108.800 -0.003 0.000 5.432 10 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.221 10 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.221 10 G C 0.274 175.177 174.900 0.005 0.000 0.809 10 G CA -0.479 44.621 45.100 0.001 0.000 0.700 10 G HN 0.647 nan 8.290 nan 0.000 0.367 11 E N -0.325 119.879 120.200 0.006 0.000 2.499 11 E HA 0.405 4.755 4.350 -0.000 0.000 0.199 11 E C 0.998 177.609 176.600 0.019 0.000 1.016 11 E CA -0.239 56.167 56.400 0.010 0.000 0.933 11 E CB 0.337 30.041 29.700 0.006 0.000 1.050 11 E HN 0.251 nan 8.360 nan 0.000 0.462 12 L N -0.097 121.138 121.223 0.019 0.000 2.600 12 L HA 0.193 4.533 4.340 -0.000 0.000 0.213 12 L C 1.647 178.531 176.870 0.023 0.000 1.045 12 L CA 0.242 55.099 54.840 0.027 0.000 0.863 12 L CB -0.126 41.945 42.059 0.019 0.000 1.189 12 L HN 0.295 nan 8.230 nan 0.000 0.484 13 L N 0.311 121.542 121.223 0.013 0.000 2.478 13 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 13 L C 0.471 177.348 176.870 0.011 0.000 1.140 13 L CA 1.022 55.867 54.840 0.007 0.000 0.842 13 L CB -0.104 41.956 42.059 0.003 0.000 0.953 13 L HN 0.351 nan 8.230 nan 0.000 0.452 14 R N -1.042 119.468 120.500 0.017 0.000 3.107 14 R HA 0.370 4.710 4.340 -0.000 0.000 0.224 14 R C -0.188 176.124 176.300 0.020 0.000 1.734 14 R CA 0.533 56.644 56.100 0.019 0.000 1.303 14 R CB 0.114 30.422 30.300 0.013 0.000 1.570 14 R HN 0.221 nan 8.270 nan 0.000 0.606 15 G N 2.607 111.425 108.800 0.030 0.000 4.432 15 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.158 15 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.158 15 G C 0.529 175.457 174.900 0.045 0.000 1.637 15 G CA 0.056 45.172 45.100 0.026 0.000 0.900 15 G HN 0.167 nan 8.290 nan 0.000 0.292 16 I N 2.406 123.015 120.570 0.065 0.000 2.493 16 I HA 0.022 4.192 4.170 -0.000 0.000 0.254 16 I C 2.434 178.672 176.117 0.202 0.000 1.160 16 I CA 1.944 63.320 61.300 0.127 0.000 1.445 16 I CB -0.493 37.577 38.000 0.116 0.000 1.086 16 I HN 0.461 nan 8.210 nan 0.000 0.433 17 E N 1.671 121.938 120.200 0.111 0.000 2.038 17 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 17 E C 2.112 178.791 176.600 0.132 0.000 1.000 17 E CA 1.662 58.116 56.400 0.091 0.000 0.803 17 E CB -0.278 29.450 29.700 0.046 0.000 0.750 17 E HN 0.484 nan 8.360 nan 0.000 0.448 18 Q N -0.468 119.391 119.800 0.097 0.000 2.320 18 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 18 Q C 0.889 176.920 176.000 0.052 0.000 0.910 18 Q CA 0.210 56.059 55.803 0.076 0.000 0.946 18 Q CB 0.128 28.890 28.738 0.040 0.000 1.062 18 Q HN 0.314 nan 8.270 nan 0.000 0.503 19 D N -0.070 120.368 120.400 0.064 0.000 2.312 19 D HA -0.105 4.535 4.640 -0.000 0.000 0.211 19 D C -0.598 175.490 176.300 -0.354 0.000 0.964 19 D CA 0.784 54.694 54.000 -0.149 0.000 0.877 19 D CB 0.293 40.971 40.800 -0.203 0.000 0.924 19 D HN 0.349 nan 8.370 nan 0.000 0.515 20 H N -1.308 117.768 119.070 0.010 0.000 2.906 20 H HA 0.378 4.934 4.556 -0.000 0.000 0.324 20 H C 0.480 175.819 175.328 0.018 0.000 0.973 20 H CA -0.538 55.518 56.048 0.013 0.000 1.321 20 H CB 1.815 31.585 29.762 0.013 0.000 1.535 20 H HN -0.121 nan 8.280 nan 0.000 0.518 21 T N -1.193 113.426 114.554 0.108 0.000 3.295 21 T HA 0.189 4.539 4.350 -0.000 0.000 0.084 21 T C -0.547 174.183 174.700 0.050 0.000 0.607 21 T CA -0.948 61.197 62.100 0.076 0.000 0.578 21 T CB 0.382 69.284 68.868 0.055 0.000 1.219 21 T HN 0.364 nan 8.240 nan 0.000 0.222 22 R N 3.150 123.665 120.500 0.026 0.000 3.055 22 R HA -0.082 4.258 4.340 -0.000 0.000 0.265 22 R C -0.821 175.487 176.300 0.014 0.000 0.947 22 R CA 1.035 57.144 56.100 0.014 0.000 0.652 22 R CB -2.508 27.801 30.300 0.015 0.000 1.367 22 R HN 1.010 nan 8.270 nan 0.000 0.441 23 Q N -0.512 119.291 119.800 0.004 0.000 2.617 23 Q HA 0.297 4.637 4.340 -0.000 0.000 0.270 23 Q C -1.186 174.799 176.000 -0.025 0.000 0.967 23 Q CA -1.014 54.788 55.803 -0.002 0.000 0.887 23 Q CB 1.428 30.173 28.738 0.011 0.000 1.516 23 Q HN 0.086 nan 8.270 nan 0.000 0.395 24 L N 2.857 124.063 121.223 -0.029 0.000 2.732 24 L HA 0.296 4.636 4.340 -0.000 0.000 0.246 24 L C -1.849 174.998 176.870 -0.038 0.000 1.407 24 L CA -0.990 53.819 54.840 -0.051 0.000 0.861 24 L CB -0.341 41.694 42.059 -0.040 0.000 1.161 24 L HN 0.556 nan 8.230 nan 0.000 0.510 25 P HA -0.295 nan 4.420 nan 0.000 0.255 25 P C 0.444 177.748 177.300 0.007 0.000 0.776 25 P CA 2.076 65.163 63.100 -0.021 0.000 1.093 25 P CB 0.374 32.045 31.700 -0.048 0.000 0.807 26 D N -6.475 113.949 120.400 0.040 0.000 2.167 26 D HA -0.047 4.593 4.640 -0.000 0.000 0.191 26 D C -0.100 176.272 176.300 0.120 0.000 1.452 26 D CA 0.238 54.263 54.000 0.042 0.000 1.235 26 D CB -0.564 40.242 40.800 0.010 0.000 2.541 26 D HN 0.078 nan 8.370 nan 0.000 0.275 27 F N 0.948 120.829 119.950 -0.116 0.000 3.040 27 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 27 F C -0.477 175.256 175.800 -0.111 0.000 0.948 27 F CA 0.877 58.797 58.000 -0.134 0.000 1.022 27 F CB -0.623 38.299 39.000 -0.129 0.000 1.023 27 F HN 0.111 nan 8.300 nan 0.000 0.742 28 R N 2.373 122.776 120.500 -0.162 0.000 2.360 28 R HA 0.537 4.877 4.340 -0.000 0.000 0.318 28 R C -2.047 174.112 176.300 -0.234 0.000 0.950 28 R CA -1.536 54.460 56.100 -0.174 0.000 0.837 28 R CB 1.032 31.280 30.300 -0.087 0.000 1.165 28 R HN -0.039 nan 8.270 nan 0.000 0.458 29 P HA 0.127 nan 4.420 nan 0.000 0.255 29 P C 0.195 177.397 177.300 -0.164 0.000 1.248 29 P CA -0.042 62.901 63.100 -0.261 0.000 0.807 29 P CB 0.372 31.881 31.700 -0.319 0.000 1.150 30 G N 1.655 110.375 108.800 -0.132 0.000 2.148 30 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.275 30 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.275 30 G C -0.507 174.350 174.900 -0.071 0.000 0.979 30 G CA 0.053 45.100 45.100 -0.089 0.000 1.154 30 G HN 0.174 nan 8.290 nan 0.000 0.377 31 D N 1.392 121.755 120.400 -0.062 0.000 2.382 31 D HA 0.349 4.989 4.640 -0.000 0.000 0.240 31 D C 1.038 177.321 176.300 -0.028 0.000 1.146 31 D CA 0.868 54.840 54.000 -0.045 0.000 0.897 31 D CB 0.328 41.105 40.800 -0.039 0.000 1.197 31 D HN 0.456 nan 8.370 nan 0.000 0.432 32 T N -0.455 114.089 114.554 -0.018 0.000 3.102 32 T HA -0.085 4.265 4.350 -0.000 0.000 0.447 32 T C -0.453 174.245 174.700 -0.003 0.000 0.772 32 T CA -0.114 61.985 62.100 -0.003 0.000 2.328 32 T CB -1.235 67.634 68.868 0.001 0.000 1.672 32 T HN 0.187 nan 8.240 nan 0.000 0.625 33 V N 2.532 122.445 119.914 -0.001 0.000 2.581 33 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 33 V C 1.434 177.534 176.094 0.010 0.000 1.041 33 V CA -0.974 61.324 62.300 -0.002 0.000 0.907 33 V CB 1.978 33.794 31.823 -0.012 0.000 0.994 33 V HN 0.628 nan 8.190 nan 0.000 0.442 34 R N 1.706 122.210 120.500 0.006 0.000 2.339 34 R HA 0.271 4.611 4.340 -0.000 0.000 0.199 34 R C -0.135 176.171 176.300 0.010 0.000 1.018 34 R CA 0.440 56.546 56.100 0.010 0.000 1.036 34 R CB 0.259 30.561 30.300 0.003 0.000 0.899 34 R HN 0.448 nan 8.270 nan 0.000 0.473 35 V N -0.650 119.269 119.914 0.008 0.000 2.946 35 V HA 0.175 4.295 4.120 -0.000 0.000 0.258 35 V C -1.964 174.129 176.094 -0.001 0.000 1.726 35 V CA -0.834 61.469 62.300 0.005 0.000 0.940 35 V CB 2.332 34.150 31.823 -0.010 0.000 1.309 35 V HN 0.055 nan 8.190 nan 0.000 0.458 36 D N 1.467 121.869 120.400 0.003 0.000 3.057 36 D HA 0.514 5.154 4.640 -0.000 0.000 0.328 36 D C -0.247 176.049 176.300 -0.007 0.000 1.317 36 D CA 0.629 54.625 54.000 -0.007 0.000 0.973 36 D CB 2.137 42.932 40.800 -0.008 0.000 1.424 36 D HN 0.818 nan 8.370 nan 0.000 0.569 37 T N -0.540 114.008 114.554 -0.011 0.000 2.734 37 T HA 0.428 4.778 4.350 -0.000 0.000 0.314 37 T C -0.851 173.851 174.700 0.003 0.000 1.057 37 T CA 0.308 62.403 62.100 -0.008 0.000 1.047 37 T CB -0.060 68.801 68.868 -0.012 0.000 0.991 37 T HN 0.408 nan 8.240 nan 0.000 0.540 38 K N 1.704 122.111 120.400 0.012 0.000 2.592 38 K HA 0.419 4.739 4.320 -0.000 0.000 0.265 38 K C -1.090 175.525 176.600 0.026 0.000 1.006 38 K CA -0.982 55.325 56.287 0.033 0.000 0.907 38 K CB 0.592 33.154 32.500 0.104 0.000 1.309 38 K HN 0.349 nan 8.250 nan 0.000 0.452 39 V N 2.916 122.802 119.914 -0.046 0.000 3.083 39 V HA -0.099 4.021 4.120 -0.000 0.000 0.303 39 V C 1.379 177.483 176.094 0.016 0.000 1.151 39 V CA 0.090 62.349 62.300 -0.068 0.000 1.275 39 V CB 0.087 31.812 31.823 -0.163 0.000 0.950 39 V HN 0.772 nan 8.190 nan 0.000 0.506 40 R N 1.258 121.776 120.500 0.031 0.000 2.313 40 R HA 0.093 4.433 4.340 -0.000 0.000 0.199 40 R C 0.561 176.869 176.300 0.014 0.000 0.958 40 R CA -0.007 56.117 56.100 0.041 0.000 1.047 40 R CB -0.568 29.765 30.300 0.055 0.000 0.955 40 R HN 0.902 nan 8.270 nan 0.000 0.481 41 E N -1.593 118.614 120.200 0.010 0.000 7.835 41 E HA -0.235 4.115 4.350 -0.000 0.000 0.160 41 E C 0.593 177.200 176.600 0.012 0.000 1.465 41 E CA 1.253 57.655 56.400 0.002 0.000 2.539 41 E CB -1.252 28.432 29.700 -0.026 0.000 1.573 41 E HN 0.337 nan 8.360 nan 0.000 0.447 42 G N -0.299 108.503 108.800 0.004 0.000 3.038 42 G HA2 0.276 4.236 3.960 -0.000 0.000 0.168 42 G HA3 0.276 4.236 3.960 -0.000 0.000 0.168 42 G C 0.506 175.403 174.900 -0.005 0.000 1.559 42 G CA 1.238 46.343 45.100 0.008 0.000 0.990 42 G HN 0.730 nan 8.290 nan 0.000 0.765 43 N N -0.767 117.931 118.700 -0.003 0.000 3.594 43 N HA -0.288 4.452 4.740 -0.000 0.000 0.203 43 N C 1.336 176.841 175.510 -0.009 0.000 0.298 43 N CA 1.729 54.774 53.050 -0.009 0.000 2.288 43 N CB -0.849 37.627 38.487 -0.018 0.000 1.381 43 N HN 0.448 nan 8.380 nan 0.000 0.377 44 R N 0.066 120.558 120.500 -0.014 0.000 2.900 44 R HA 0.114 4.454 4.340 -0.000 0.000 0.198 44 R C 2.105 178.401 176.300 -0.007 0.000 1.053 44 R CA 1.270 57.362 56.100 -0.012 0.000 1.132 44 R CB -0.196 30.094 30.300 -0.017 0.000 1.041 44 R HN 0.604 nan 8.270 nan 0.000 0.499 45 T N -1.179 113.371 114.554 -0.007 0.000 2.595 45 T HA -0.215 4.135 4.350 -0.000 0.000 0.264 45 T C 1.466 176.165 174.700 -0.002 0.000 1.058 45 T CA 1.721 63.819 62.100 -0.003 0.000 1.166 45 T CB -0.310 68.556 68.868 -0.003 0.000 0.863 45 T HN 0.687 nan 8.240 nan 0.000 0.415 46 R N -0.247 120.249 120.500 -0.007 0.000 3.953 46 R HA 0.549 4.889 4.340 -0.000 0.000 0.120 46 R C 1.239 177.525 176.300 -0.023 0.000 1.633 46 R CA 0.176 56.271 56.100 -0.008 0.000 1.197 46 R CB -0.431 29.867 30.300 -0.003 0.000 1.240 46 R HN 0.221 nan 8.270 nan 0.000 0.431 47 S N 1.465 117.146 115.700 -0.032 0.000 3.614 47 S HA -0.183 4.287 4.470 -0.000 0.000 0.360 47 S C -0.341 174.209 174.600 -0.083 0.000 1.023 47 S CA 0.647 58.812 58.200 -0.057 0.000 1.114 47 S CB -1.405 61.761 63.200 -0.056 0.000 0.907 47 S HN 0.479 nan 8.310 nan 0.000 0.470 48 Q N 1.214 120.977 119.800 -0.062 0.000 2.504 48 Q HA 0.231 4.571 4.340 -0.000 0.000 0.263 48 Q C 0.791 176.703 176.000 -0.147 0.000 1.343 48 Q CA 0.671 56.438 55.803 -0.059 0.000 0.924 48 Q CB -0.336 28.397 28.738 -0.007 0.000 1.551 48 Q HN 0.686 nan 8.270 nan 0.000 0.520 49 A N 2.028 124.722 122.820 -0.211 0.000 2.296 49 A HA 0.501 4.821 4.320 -0.000 0.000 0.264 49 A C -0.216 177.190 177.584 -0.297 0.000 1.097 49 A CA -0.496 51.283 52.037 -0.430 0.000 0.811 49 A CB 0.258 19.071 19.000 -0.313 0.000 1.072 49 A HN 0.611 nan 8.150 nan 0.000 0.495 50 F N -0.776 119.176 119.950 0.004 0.000 2.531 50 F HA 0.640 5.167 4.527 -0.000 0.000 0.333 50 F C -0.110 175.695 175.800 0.007 0.000 1.292 50 F CA -0.920 57.082 58.000 0.003 0.000 1.184 50 F CB 0.660 39.662 39.000 0.003 0.000 1.426 50 F HN 0.394 nan 8.300 nan 0.000 0.559 51 E N 1.308 121.603 120.200 0.159 0.000 3.844 51 E HA 0.230 4.580 4.350 -0.000 0.000 0.260 51 E C 0.844 177.500 176.600 0.093 0.000 1.163 51 E CA 0.053 56.531 56.400 0.130 0.000 1.261 51 E CB 0.819 30.578 29.700 0.098 0.000 1.261 51 E HN 0.674 nan 8.360 nan 0.000 0.399 52 G N 0.072 108.928 108.800 0.092 0.000 2.699 52 G HA2 0.052 4.012 3.960 -0.000 0.000 0.214 52 G HA3 0.052 4.012 3.960 -0.000 0.000 0.214 52 G C 0.282 175.289 174.900 0.178 0.000 1.350 52 G CA 0.635 45.791 45.100 0.094 0.000 0.873 52 G HN 0.142 nan 8.290 nan 0.000 0.570 53 V N -0.251 119.781 119.914 0.197 0.000 2.733 53 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 53 V C -0.504 175.752 176.094 0.269 0.000 1.084 53 V CA -0.691 61.805 62.300 0.326 0.000 0.905 53 V CB 2.343 34.353 31.823 0.312 0.000 1.010 53 V HN 0.198 nan 8.190 nan 0.000 0.424 54 V N 6.616 126.849 119.914 0.531 0.000 2.229 54 V HA 0.177 4.297 4.120 -0.000 0.000 0.245 54 V C 0.634 176.886 176.094 0.264 0.000 1.243 54 V CA -0.200 62.324 62.300 0.373 0.000 1.176 54 V CB -0.345 31.675 31.823 0.329 0.000 1.323 54 V HN 0.647 nan 8.190 nan 0.000 0.499 55 I N 1.847 122.443 120.570 0.043 0.000 3.138 55 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 55 I C 1.094 177.194 176.117 -0.028 0.000 1.148 55 I CA 0.119 61.372 61.300 -0.078 0.000 1.315 55 I CB 0.680 38.614 38.000 -0.109 0.000 1.426 55 I HN 0.390 nan 8.210 nan 0.000 0.615 56 A N 3.563 126.347 122.820 -0.061 0.000 2.252 56 A HA 0.480 4.800 4.320 -0.000 0.000 0.213 56 A C 0.809 178.361 177.584 -0.053 0.000 1.188 56 A CA -0.196 51.819 52.037 -0.036 0.000 0.863 56 A CB -0.406 18.574 19.000 -0.034 0.000 0.893 56 A HN 0.774 nan 8.150 nan 0.000 0.495 57 I N -0.552 119.973 120.570 -0.074 0.000 8.455 57 I HA -0.245 3.925 4.170 -0.000 0.000 0.126 57 I C -0.603 175.454 176.117 -0.100 0.000 1.855 57 I CA 0.501 61.749 61.300 -0.086 0.000 2.041 57 I CB -1.389 36.565 38.000 -0.077 0.000 3.831 57 I HN 0.629 nan 8.210 nan 0.000 0.170 58 N N 3.233 121.863 118.700 -0.117 0.000 3.217 58 N HA 0.600 5.340 4.740 -0.000 0.000 0.236 58 N C -0.529 174.896 175.510 -0.141 0.000 1.136 58 N CA -0.035 52.936 53.050 -0.131 0.000 0.997 58 N CB 1.911 40.345 38.487 -0.089 0.000 1.658 58 N HN 1.310 nan 8.380 nan 0.000 0.527 59 G N 0.654 109.321 108.800 -0.222 0.000 2.371 59 G HA2 0.146 4.106 3.960 -0.000 0.000 0.663 59 G HA3 0.146 4.106 3.960 -0.000 0.000 0.663 59 G C -0.954 173.662 174.900 -0.473 0.000 1.311 59 G CA 0.124 45.071 45.100 -0.255 0.000 0.985 59 G HN 0.654 nan 8.290 nan 0.000 0.566 60 S N -1.635 113.771 115.700 -0.490 0.000 4.659 60 S HA 0.894 5.364 4.470 -0.000 0.000 0.164 60 S C 0.841 175.538 174.600 0.162 0.000 1.222 60 S CA 1.257 59.214 58.200 -0.405 0.000 1.108 60 S CB 0.611 63.306 63.200 -0.841 0.000 2.063 60 S HN 2.799 nan 8.310 nan 0.000 0.747 61 G N 0.888 109.950 108.800 0.437 0.000 2.280 61 G HA2 0.290 4.250 3.960 -0.000 0.000 0.277 61 G HA3 0.290 4.250 3.960 -0.000 0.000 0.277 61 G C -1.606 173.629 174.900 0.559 0.000 1.288 61 G CA -0.077 45.435 45.100 0.687 0.000 1.075 61 G HN 1.083 nan 8.290 nan 0.000 0.480 62 S N 0.564 116.329 115.700 0.107 0.000 2.614 62 S HA 0.741 5.211 4.470 -0.000 0.000 0.259 62 S C 0.101 174.377 174.600 -0.540 0.000 1.118 62 S CA -0.348 57.829 58.200 -0.039 0.000 1.065 62 S CB 1.829 65.047 63.200 0.030 0.000 1.121 62 S HN 1.096 nan 8.310 nan 0.000 0.458 63 R N 0.937 121.130 120.500 -0.512 0.000 3.619 63 R HA -0.135 4.205 4.340 -0.000 0.000 0.573 63 R C -0.575 175.162 176.300 -0.938 0.000 0.241 63 R CA 0.376 56.196 56.100 -0.466 0.000 1.771 63 R CB -0.466 29.717 30.300 -0.194 0.000 0.954 63 R HN 0.671 nan 8.270 nan 0.000 0.588 64 K N 1.404 121.603 120.400 -0.335 0.000 1.826 64 K HA -0.030 4.290 4.320 -0.000 0.000 0.214 64 K C 0.361 176.798 176.600 -0.271 0.000 1.139 64 K CA 1.324 57.491 56.287 -0.199 0.000 1.311 64 K CB -0.246 32.212 32.500 -0.070 0.000 1.014 64 K HN 0.502 nan 8.250 nan 0.000 0.272 65 S N 0.345 115.808 115.700 -0.394 0.000 6.372 65 S HA 0.144 4.614 4.470 -0.000 0.000 0.097 65 S C -0.907 173.632 174.600 -0.103 0.000 1.206 65 S CA -0.655 57.398 58.200 -0.246 0.000 1.380 65 S CB -0.233 62.812 63.200 -0.259 0.000 1.932 65 S HN 0.382 nan 8.310 nan 0.000 0.560 66 F N 3.534 123.500 119.950 0.027 0.000 2.081 66 F HA -0.151 4.376 4.527 -0.000 0.000 0.239 66 F C 0.848 176.670 175.800 0.036 0.000 1.035 66 F CA 0.578 58.609 58.000 0.051 0.000 0.902 66 F CB -1.842 37.187 39.000 0.049 0.000 1.221 66 F HN 0.309 nan 8.300 nan 0.000 0.763 67 T N 0.863 115.547 114.554 0.217 0.000 3.859 67 T HA 0.389 4.739 4.350 -0.000 0.000 0.251 67 T C 1.345 176.135 174.700 0.149 0.000 1.079 67 T CA -0.255 61.932 62.100 0.146 0.000 1.151 67 T CB 0.087 69.041 68.868 0.143 0.000 1.173 67 T HN 0.376 nan 8.240 nan 0.000 0.885 68 V N 2.001 121.993 119.914 0.130 0.000 2.220 68 V HA -0.114 4.006 4.120 -0.000 0.000 0.242 68 V C 1.899 177.990 176.094 -0.005 0.000 1.041 68 V CA 1.202 63.550 62.300 0.080 0.000 0.990 68 V CB -0.643 31.253 31.823 0.122 0.000 0.634 68 V HN 0.755 nan 8.190 nan 0.000 0.452 69 R N 1.620 122.069 120.500 -0.085 0.000 2.504 69 R HA -0.096 4.244 4.340 -0.000 0.000 0.302 69 R C -0.154 176.078 176.300 -0.114 0.000 0.893 69 R CA 0.775 56.753 56.100 -0.203 0.000 1.138 69 R CB 0.056 30.068 30.300 -0.480 0.000 0.880 69 R HN 0.312 nan 8.270 nan 0.000 0.415 70 K N 5.236 125.573 120.400 -0.105 0.000 3.394 70 K HA 0.156 4.476 4.320 -0.000 0.000 0.175 70 K C -0.429 176.117 176.600 -0.090 0.000 1.047 70 K CA -0.031 56.227 56.287 -0.048 0.000 0.814 70 K CB 0.487 32.984 32.500 -0.006 0.000 0.803 70 K HN 0.460 nan 8.250 nan 0.000 0.522 71 I N -0.683 119.796 120.570 -0.152 0.000 3.664 71 I HA 0.010 4.180 4.170 -0.000 0.000 0.251 71 I C 0.936 176.898 176.117 -0.259 0.000 1.134 71 I CA 0.444 61.609 61.300 -0.225 0.000 1.520 71 I CB -0.386 37.417 38.000 -0.329 0.000 1.638 71 I HN 0.367 nan 8.210 nan 0.000 0.431 72 S N 0.383 115.915 115.700 -0.281 0.000 3.109 72 S HA -0.281 4.189 4.470 -0.000 0.000 0.632 72 S C -0.041 174.325 174.600 -0.391 0.000 2.927 72 S CA 1.192 59.290 58.200 -0.171 0.000 3.233 72 S CB -1.264 61.931 63.200 -0.008 0.000 0.325 72 S HN 0.325 nan 8.310 nan 0.000 1.720 73 F N -1.352 118.645 119.950 0.079 0.000 2.635 73 F HA 0.630 5.157 4.527 -0.000 0.000 0.239 73 F C 1.938 177.764 175.800 0.043 0.000 1.345 73 F CA -0.363 57.671 58.000 0.057 0.000 1.103 73 F CB 0.393 39.430 39.000 0.062 0.000 2.055 73 F HN 0.947 nan 8.300 nan 0.000 0.206 74 G N -0.780 108.198 108.800 0.297 0.000 3.079 74 G HA2 0.088 4.048 3.960 -0.000 0.000 0.157 74 G HA3 0.088 4.048 3.960 -0.000 0.000 0.157 74 G C 0.539 175.493 174.900 0.089 0.000 1.447 74 G CA -0.010 45.178 45.100 0.147 0.000 0.753 74 G HN 0.366 nan 8.290 nan 0.000 0.989 75 E N 0.422 120.662 120.200 0.065 0.000 2.153 75 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 75 E C 1.795 178.422 176.600 0.044 0.000 0.988 75 E CA 0.856 57.271 56.400 0.025 0.000 0.811 75 E CB 0.014 29.704 29.700 -0.018 0.000 0.746 75 E HN 0.299 nan 8.360 nan 0.000 0.466 76 G N 0.071 108.919 108.800 0.080 0.000 4.294 76 G HA2 0.325 4.285 3.960 -0.000 0.000 0.301 76 G HA3 0.325 4.285 3.960 -0.000 0.000 0.301 76 G C 0.710 175.657 174.900 0.078 0.000 1.321 76 G CA -0.189 44.955 45.100 0.073 0.000 1.190 76 G HN 0.070 nan 8.290 nan 0.000 0.600 77 V N -0.640 119.315 119.914 0.068 0.000 0.620 77 V HA -0.373 3.747 4.120 -0.000 0.000 0.092 77 V C 1.677 177.817 176.094 0.076 0.000 1.598 77 V CA 2.688 65.024 62.300 0.061 0.000 3.316 77 V CB -1.261 30.590 31.823 0.048 0.000 0.589 77 V HN 0.496 nan 8.190 nan 0.000 0.601 78 E N -0.933 119.317 120.200 0.083 0.000 3.931 78 E HA 0.465 4.815 4.350 -0.000 0.000 0.213 78 E C -0.289 176.376 176.600 0.107 0.000 1.154 78 E CA -0.103 56.348 56.400 0.085 0.000 0.808 78 E CB 0.288 30.026 29.700 0.063 0.000 2.975 78 E HN 0.536 nan 8.360 nan 0.000 0.546 79 R N 0.129 120.690 120.500 0.101 0.000 2.534 79 R HA -0.037 4.303 4.340 -0.000 0.000 0.330 79 R C -0.683 175.752 176.300 0.226 0.000 1.000 79 R CA 0.077 56.263 56.100 0.142 0.000 0.702 79 R CB -2.812 27.567 30.300 0.131 0.000 2.044 79 R HN 0.182 nan 8.270 nan 0.000 0.463 80 V N 3.117 123.152 119.914 0.201 0.000 2.973 80 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 80 V C 0.479 176.797 176.094 0.373 0.000 1.066 80 V CA -0.240 62.164 62.300 0.173 0.000 1.021 80 V CB 1.416 33.273 31.823 0.057 0.000 1.076 80 V HN 0.516 nan 8.190 nan 0.000 0.462 81 F N 0.215 120.190 119.950 0.041 0.000 3.098 81 F HA 0.495 5.022 4.527 0.000 0.000 0.403 81 F C -2.919 172.950 175.800 0.115 0.000 1.195 81 F CA -2.567 55.476 58.000 0.072 0.000 1.220 81 F CB -0.503 38.543 39.000 0.078 0.000 2.443 81 F HN 0.255 nan 8.300 nan 0.000 0.632 82 P HA -0.153 nan 4.420 nan 0.000 0.198 82 P C -0.113 177.243 177.300 0.093 0.000 0.910 82 P CA 0.959 64.085 63.100 0.042 0.000 1.202 82 P CB -0.340 31.397 31.700 0.061 0.000 1.231 83 F N 2.785 122.695 119.950 -0.067 0.000 2.403 83 F HA 0.395 4.922 4.527 -0.000 0.000 0.320 83 F C 0.585 176.420 175.800 0.058 0.000 1.176 83 F CA -0.645 57.361 58.000 0.011 0.000 1.206 83 F CB 0.816 39.795 39.000 -0.035 0.000 1.235 83 F HN 0.211 nan 8.300 nan 0.000 0.565 84 A N 3.547 125.684 122.820 -1.139 0.000 2.376 84 A HA 0.252 4.572 4.320 -0.000 0.000 0.298 84 A C 1.047 178.474 177.584 -0.261 0.000 1.271 84 A CA 0.354 52.027 52.037 -0.607 0.000 0.926 84 A CB 0.130 18.766 19.000 -0.607 0.000 1.141 84 A HN 0.944 nan 8.150 nan 0.000 0.539 85 S N 3.020 118.777 115.700 0.095 0.000 2.400 85 S HA -0.031 4.439 4.470 -0.000 0.000 0.232 85 S C -1.370 173.320 174.600 0.150 0.000 1.025 85 S CA 1.032 59.334 58.200 0.170 0.000 0.993 85 S CB -0.797 62.483 63.200 0.133 0.000 0.808 85 S HN 0.585 nan 8.310 nan 0.000 0.478 86 P HA 0.494 nan 4.420 nan 0.000 0.262 86 P C -1.082 176.253 177.300 0.058 0.000 1.620 86 P CA -0.165 63.006 63.100 0.117 0.000 1.089 86 P CB 0.963 32.739 31.700 0.127 0.000 1.601 87 L N 3.223 124.501 121.223 0.091 0.000 2.582 87 L HA 0.349 4.689 4.340 -0.000 0.000 0.257 87 L C -0.429 176.508 176.870 0.111 0.000 0.974 87 L CA -0.584 54.317 54.840 0.102 0.000 0.851 87 L CB 2.296 44.453 42.059 0.162 0.000 1.424 87 L HN -0.051 nan 8.230 nan 0.000 0.412 88 V N 2.378 122.350 119.914 0.097 0.000 2.940 88 V HA 0.448 4.568 4.120 -0.000 0.000 0.366 88 V C 0.081 176.228 176.094 0.089 0.000 1.353 88 V CA -0.143 62.207 62.300 0.084 0.000 1.232 88 V CB -0.386 31.478 31.823 0.068 0.000 1.278 88 V HN 0.686 nan 8.190 nan 0.000 0.546 89 N N 3.077 121.847 118.700 0.116 0.000 2.726 89 N HA 0.207 4.947 4.740 -0.000 0.000 0.253 89 N C -1.037 174.549 175.510 0.127 0.000 1.530 89 N CA 0.039 53.155 53.050 0.111 0.000 0.772 89 N CB 1.047 39.601 38.487 0.112 0.000 1.220 89 N HN 0.554 nan 8.380 nan 0.000 0.508 90 Q N 0.176 120.038 119.800 0.105 0.000 2.666 90 Q HA 0.161 4.501 4.340 -0.000 0.000 0.276 90 Q C -1.789 174.252 176.000 0.069 0.000 0.952 90 Q CA -0.515 55.339 55.803 0.083 0.000 0.850 90 Q CB 0.756 29.560 28.738 0.111 0.000 1.512 90 Q HN -0.099 nan 8.270 nan 0.000 0.395 91 V N 1.827 121.774 119.914 0.056 0.000 2.655 91 V HA 0.143 4.263 4.120 -0.000 0.000 0.300 91 V C 0.954 177.067 176.094 0.032 0.000 1.044 91 V CA 0.782 63.110 62.300 0.047 0.000 1.095 91 V CB 1.116 32.966 31.823 0.045 0.000 0.952 91 V HN 0.884 nan 8.190 nan 0.000 0.485 92 T N 7.093 121.662 114.554 0.024 0.000 4.219 92 T HA 0.283 4.633 4.350 -0.000 0.000 0.263 92 T C 0.420 175.123 174.700 0.005 0.000 1.217 92 T CA -0.249 61.862 62.100 0.018 0.000 1.145 92 T CB -1.978 66.900 68.868 0.016 0.000 1.298 92 T HN 0.694 nan 8.240 nan 0.000 0.999 93 I N 1.383 121.955 120.570 0.004 0.000 2.977 93 I HA -0.263 3.907 4.170 -0.000 0.000 0.177 93 I C -0.506 175.602 176.117 -0.014 0.000 0.940 93 I CA 0.292 61.588 61.300 -0.006 0.000 2.543 93 I CB -1.166 36.830 38.000 -0.006 0.000 0.817 93 I HN 0.276 nan 8.210 nan 0.000 0.400 94 V N 0.864 120.767 119.914 -0.018 0.000 3.216 94 V HA 0.804 4.924 4.120 -0.000 0.000 0.302 94 V C -0.854 175.226 176.094 -0.024 0.000 1.286 94 V CA -0.175 62.112 62.300 -0.021 0.000 1.048 94 V CB 1.920 33.730 31.823 -0.023 0.000 1.081 94 V HN 1.222 nan 8.190 nan 0.000 0.442 95 E N 1.799 121.985 120.200 -0.023 0.000 2.343 95 E HA 0.825 5.175 4.350 -0.000 0.000 0.286 95 E C -1.083 175.502 176.600 -0.024 0.000 0.915 95 E CA -1.100 55.283 56.400 -0.027 0.000 0.784 95 E CB 2.938 32.622 29.700 -0.026 0.000 1.251 95 E HN 0.614 nan 8.360 nan 0.000 0.407 96 R N 1.647 122.132 120.500 -0.026 0.000 2.634 96 R HA 0.642 4.982 4.340 -0.000 0.000 0.263 96 R C -1.462 174.824 176.300 -0.023 0.000 1.060 96 R CA 0.582 56.669 56.100 -0.022 0.000 0.898 96 R CB 2.048 32.338 30.300 -0.017 0.000 1.253 96 R HN 1.115 nan 8.270 nan 0.000 0.461 97 G N 3.148 111.936 108.800 -0.021 0.000 3.438 97 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.684 97 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.684 97 G C -0.294 174.592 174.900 -0.024 0.000 1.192 97 G CA -0.084 45.003 45.100 -0.021 0.000 1.013 97 G HN 0.736 nan 8.290 nan 0.000 0.530 98 K N 2.200 122.588 120.400 -0.019 0.000 2.280 98 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 98 K C 1.539 178.125 176.600 -0.024 0.000 1.047 98 K CA 1.848 58.123 56.287 -0.020 0.000 0.942 98 K CB -0.517 31.974 32.500 -0.015 0.000 0.739 98 K HN 2.432 nan 8.250 nan 0.000 0.457 99 V N -0.621 119.279 119.914 -0.024 0.000 3.726 99 V HA -0.228 3.892 4.120 -0.000 0.000 0.523 99 V C -1.070 175.009 176.094 -0.024 0.000 0.682 99 V CA 0.693 62.977 62.300 -0.026 0.000 2.072 99 V CB -0.928 30.872 31.823 -0.038 0.000 2.478 99 V HN 0.324 nan 8.190 nan 0.000 0.514 100 R N 4.916 125.404 120.500 -0.019 0.000 2.210 100 R HA 0.557 4.897 4.340 -0.000 0.000 0.338 100 R C 0.730 177.018 176.300 -0.020 0.000 1.062 100 R CA 0.018 56.109 56.100 -0.016 0.000 0.902 100 R CB 0.962 31.256 30.300 -0.011 0.000 1.050 100 R HN 0.982 nan 8.270 nan 0.000 0.461 101 R N 1.892 122.377 120.500 -0.024 0.000 2.265 101 R HA 0.588 4.928 4.340 -0.000 0.000 0.319 101 R C 0.160 176.447 176.300 -0.023 0.000 1.006 101 R CA -0.429 55.652 56.100 -0.031 0.000 0.880 101 R CB 1.458 31.733 30.300 -0.042 0.000 1.077 101 R HN 0.500 nan 8.270 nan 0.000 0.454 102 A N 3.617 126.425 122.820 -0.020 0.000 1.822 102 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 102 A C 1.617 179.193 177.584 -0.012 0.000 1.245 102 A CA 1.451 53.481 52.037 -0.011 0.000 0.608 102 A CB -0.289 18.708 19.000 -0.005 0.000 0.896 102 A HN 0.757 nan 8.150 nan 0.000 0.457 103 K N -3.065 117.325 120.400 -0.016 0.000 2.538 103 K HA 0.431 4.751 4.320 -0.000 0.000 0.215 103 K C -0.717 175.861 176.600 -0.038 0.000 1.345 103 K CA -0.049 56.227 56.287 -0.019 0.000 0.985 103 K CB 0.202 32.700 32.500 -0.004 0.000 1.116 103 K HN 0.376 nan 8.250 nan 0.000 0.582 104 L N -1.074 120.118 121.223 -0.051 0.000 0.596 104 L HA -0.292 4.048 4.340 -0.000 0.000 0.356 104 L C 0.140 176.972 176.870 -0.063 0.000 0.994 104 L CA 1.360 56.148 54.840 -0.087 0.000 1.223 104 L CB -1.293 40.694 42.059 -0.121 0.000 0.044 104 L HN 0.250 nan 8.230 nan 0.000 0.093 105 Y N -2.125 118.030 120.300 -0.241 0.000 2.918 105 Y HA -0.321 4.229 4.550 -0.000 0.000 0.464 105 Y C 0.670 176.423 175.900 -0.246 0.000 1.212 105 Y CA 1.152 59.049 58.100 -0.339 0.000 2.442 105 Y CB -1.094 36.963 38.460 -0.671 0.000 1.248 105 Y HN 0.741 nan 8.280 nan 0.000 0.636 106 Y N -0.096 120.362 120.300 0.264 0.000 2.158 106 Y HA 0.448 4.998 4.550 -0.000 0.000 0.365 106 Y C 1.258 177.191 175.900 0.055 0.000 1.301 106 Y CA -0.082 58.080 58.100 0.104 0.000 1.735 106 Y CB -0.126 38.371 38.460 0.061 0.000 1.509 106 Y HN 0.620 nan 8.280 nan 0.000 0.657 107 L N -2.566 118.848 121.223 0.319 0.000 1.665 107 L HA 0.122 4.462 4.340 -0.000 0.000 0.152 107 L C 1.205 178.151 176.870 0.127 0.000 1.320 107 L CA 0.191 55.145 54.840 0.189 0.000 1.147 107 L CB 0.280 42.399 42.059 0.100 0.000 2.398 107 L HN 0.742 nan 8.230 nan 0.000 0.483 108 R N -0.156 120.396 120.500 0.087 0.000 3.702 108 R HA -0.222 4.118 4.340 -0.000 0.000 0.318 108 R C 0.311 176.631 176.300 0.034 0.000 0.704 108 R CA 2.039 58.164 56.100 0.042 0.000 1.693 108 R CB -1.669 28.636 30.300 0.008 0.000 1.795 108 R HN 0.396 nan 8.270 nan 0.000 0.489 109 E N 0.818 121.042 120.200 0.039 0.000 2.605 109 E HA 0.435 4.785 4.350 -0.000 0.000 0.255 109 E C 1.221 177.839 176.600 0.031 0.000 1.369 109 E CA 0.214 56.632 56.400 0.030 0.000 1.017 109 E CB 0.100 29.819 29.700 0.031 0.000 1.086 109 E HN 0.183 nan 8.360 nan 0.000 0.605 110 L N 0.601 121.839 121.223 0.026 0.000 6.963 110 L HA -0.410 3.930 4.340 -0.000 0.000 0.053 110 L C 0.075 176.961 176.870 0.027 0.000 1.740 110 L CA 2.200 57.055 54.840 0.025 0.000 1.613 110 L CB -0.395 41.679 42.059 0.026 0.000 2.780 110 L HN 0.823 nan 8.230 nan 0.000 1.092 111 R N -0.323 120.194 120.500 0.029 0.000 3.188 111 R HA -0.078 4.262 4.340 -0.000 0.000 0.247 111 R C 0.668 176.987 176.300 0.032 0.000 0.918 111 R CA 1.211 57.330 56.100 0.031 0.000 0.629 111 R CB -1.834 28.484 30.300 0.031 0.000 1.087 111 R HN 1.822 nan 8.270 nan 0.000 0.462 112 G N 0.015 108.834 108.800 0.032 0.000 3.743 112 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 112 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 112 G C 0.173 175.089 174.900 0.027 0.000 0.914 112 G CA -0.065 45.053 45.100 0.030 0.000 0.851 112 G HN 0.282 nan 8.290 nan 0.000 0.573 113 K N 1.571 121.986 120.400 0.025 0.000 2.745 113 K HA 0.583 4.903 4.320 -0.000 0.000 0.223 113 K C 1.941 178.556 176.600 0.024 0.000 1.057 113 K CA 0.240 56.541 56.287 0.022 0.000 1.217 113 K CB 0.834 33.346 32.500 0.020 0.000 0.993 113 K HN 0.341 nan 8.250 nan 0.000 0.478 114 A N 2.095 124.932 122.820 0.029 0.000 1.844 114 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 114 A C 1.807 179.407 177.584 0.026 0.000 1.217 114 A CA 2.319 54.375 52.037 0.032 0.000 0.644 114 A CB -0.824 18.199 19.000 0.039 0.000 0.850 114 A HN 0.487 nan 8.150 nan 0.000 0.456 115 A N -2.908 119.926 122.820 0.024 0.000 4.974 115 A HA -0.364 3.956 4.320 -0.000 0.000 0.339 115 A C 1.828 179.424 177.584 0.019 0.000 1.785 115 A CA 3.429 55.477 52.037 0.019 0.000 0.707 115 A CB -1.336 17.674 19.000 0.016 0.000 1.430 115 A HN 1.054 nan 8.150 nan 0.000 0.398 116 R N -1.392 119.119 120.500 0.018 0.000 4.379 116 R HA 0.303 4.643 4.340 -0.000 0.000 0.112 116 R C 0.356 176.666 176.300 0.016 0.000 0.659 116 R CA 0.622 56.732 56.100 0.016 0.000 1.167 116 R CB -0.078 30.230 30.300 0.013 0.000 1.572 116 R HN 0.806 nan 8.270 nan 0.000 0.426 117 I N 4.772 125.350 120.570 0.014 0.000 2.710 117 I HA 0.036 4.206 4.170 -0.000 0.000 0.307 117 I C -0.324 175.801 176.117 0.014 0.000 1.175 117 I CA 0.727 62.034 61.300 0.012 0.000 2.125 117 I CB -0.006 37.999 38.000 0.010 0.000 1.576 117 I HN -0.061 nan 8.210 nan 0.000 0.995 118 K N 3.042 123.452 120.400 0.016 0.000 3.218 118 K HA 0.125 4.445 4.320 -0.000 0.000 0.187 118 K C 0.490 177.103 176.600 0.020 0.000 1.186 118 K CA -0.005 56.293 56.287 0.018 0.000 0.827 118 K CB 1.042 33.556 32.500 0.023 0.000 1.083 118 K HN 0.452 nan 8.250 nan 0.000 0.583 119 S N -0.542 115.168 115.700 0.016 0.000 2.444 119 S HA 0.081 4.551 4.470 -0.000 0.000 0.223 119 S C 0.578 175.185 174.600 0.011 0.000 1.054 119 S CA 0.836 59.045 58.200 0.016 0.000 0.947 119 S CB 0.314 63.521 63.200 0.012 0.000 0.850 119 S HN 0.300 nan 8.310 nan 0.000 0.527 120 D N -0.148 120.255 120.400 0.006 0.000 4.239 120 D HA 0.315 4.955 4.640 -0.000 0.000 0.242 120 D C -0.662 175.637 176.300 -0.002 0.000 1.453 120 D CA -0.167 53.833 54.000 0.000 0.000 0.841 120 D CB 0.183 40.982 40.800 -0.002 0.000 1.362 120 D HN 0.323 nan 8.370 nan 0.000 0.855 121 R N -0.417 120.083 120.500 -0.000 0.000 2.752 121 R HA 0.775 5.115 4.340 -0.000 0.000 0.271 121 R C -1.480 174.820 176.300 0.001 0.000 1.026 121 R CA -1.133 54.966 56.100 -0.001 0.000 0.901 121 R CB 2.189 32.489 30.300 0.001 0.000 1.243 121 R HN -0.044 nan 8.270 nan 0.000 0.463 122 S N 0.351 116.051 115.700 0.000 0.000 2.333 122 S HA 0.378 4.848 4.470 -0.000 0.000 0.208 122 S C -0.638 173.964 174.600 0.002 0.000 0.911 122 S CA -0.439 57.762 58.200 0.003 0.000 1.075 122 S CB 0.529 63.730 63.200 0.002 0.000 1.293 122 S HN 0.782 nan 8.310 nan 0.000 0.396 123 R N 1.790 122.292 120.500 0.004 0.000 4.109 123 R HA 0.276 4.616 4.340 -0.000 0.000 0.101 123 R C 0.244 176.546 176.300 0.005 0.000 0.690 123 R CA 0.522 56.624 56.100 0.003 0.000 1.473 123 R CB -0.243 30.058 30.300 0.002 0.000 1.608 123 R HN 1.360 nan 8.270 nan 0.000 0.431 124 V N 0.015 119.932 119.914 0.005 0.000 3.786 124 V HA -0.317 3.803 4.120 -0.000 0.000 0.539 124 V C 0.211 176.308 176.094 0.005 0.000 0.682 124 V CA 1.470 63.773 62.300 0.005 0.000 2.102 124 V CB -0.224 31.603 31.823 0.007 0.000 2.498 124 V HN 0.560 nan 8.190 nan 0.000 0.520 125 M N 0.949 120.552 119.600 0.005 0.000 2.371 125 M HA 0.394 4.874 4.480 -0.000 0.000 0.246 125 M C 0.573 176.876 176.300 0.005 0.000 1.103 125 M CA 0.441 55.744 55.300 0.004 0.000 1.010 125 M CB -0.051 32.551 32.600 0.004 0.000 1.457 125 M HN 0.878 nan 8.290 nan 0.000 0.486 126 K N 0.000 120.403 120.400 0.005 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.290 56.287 0.006 0.000 0.838 126 K CB 0.000 32.503 32.500 0.006 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543