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 2otl_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.406 121.806 120.400 -0.001 0.000 2.354 2 K HA 0.212 4.532 4.320 0.000 0.000 0.194 2 K C 0.063 176.662 176.600 -0.001 0.000 1.038 2 K CA -0.264 56.023 56.287 -0.001 0.000 1.052 2 K CB 0.167 32.667 32.500 -0.000 0.000 0.861 2 K HN 0.626 nan 8.250 nan 0.000 0.535 3 Q N 2.038 121.838 119.800 -0.001 0.000 2.281 3 Q HA 0.088 4.428 4.340 0.000 0.000 0.267 3 Q C -2.018 173.981 176.000 -0.002 0.000 1.053 3 Q CA -1.822 53.980 55.803 -0.001 0.000 0.905 3 Q CB 1.065 29.803 28.738 -0.001 0.000 1.195 3 Q HN -0.008 nan 8.270 nan 0.000 0.398 4 P HA -0.244 nan 4.420 nan 0.000 0.218 4 P C 0.342 177.641 177.300 -0.003 0.000 1.154 4 P CA 1.336 64.435 63.100 -0.002 0.000 0.872 4 P CB 0.334 32.033 31.700 -0.001 0.000 0.790 5 D N -0.969 119.429 120.400 -0.002 0.000 2.117 5 D HA -0.122 4.518 4.640 0.000 0.000 0.197 5 D C 1.829 178.127 176.300 -0.004 0.000 0.987 5 D CA 1.128 55.126 54.000 -0.003 0.000 0.829 5 D CB -0.395 40.404 40.800 -0.002 0.000 0.961 5 D HN 0.198 nan 8.370 nan 0.000 0.460 6 K N 0.201 120.599 120.400 -0.003 0.000 2.148 6 K HA -0.084 4.236 4.320 0.000 0.000 0.204 6 K C 2.111 178.708 176.600 -0.006 0.000 1.050 6 K CA 0.626 56.910 56.287 -0.004 0.000 0.942 6 K CB 0.067 32.565 32.500 -0.003 0.000 0.724 6 K HN 0.159 nan 8.250 nan 0.000 0.446 7 Q N 0.838 120.635 119.800 -0.005 0.000 1.993 7 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 7 Q C 2.132 178.127 176.000 -0.008 0.000 0.984 7 Q CA 1.500 57.299 55.803 -0.006 0.000 0.837 7 Q CB -0.229 28.506 28.738 -0.005 0.000 0.902 7 Q HN 0.301 nan 8.270 nan 0.000 0.423 8 R N 0.678 121.174 120.500 -0.007 0.000 2.127 8 R HA -0.139 4.201 4.340 0.000 0.000 0.238 8 R C 2.344 178.638 176.300 -0.010 0.000 1.134 8 R CA 1.352 57.447 56.100 -0.008 0.000 0.975 8 R CB -0.184 30.112 30.300 -0.006 0.000 0.865 8 R HN 0.175 nan 8.270 nan 0.000 0.447 9 K N 0.934 121.328 120.400 -0.009 0.000 2.001 9 K HA -0.129 4.192 4.320 0.000 0.000 0.208 9 K C 2.178 178.771 176.600 -0.013 0.000 1.048 9 K CA 1.884 58.166 56.287 -0.009 0.000 0.932 9 K CB -0.064 32.432 32.500 -0.007 0.000 0.715 9 K HN 0.160 nan 8.250 nan 0.000 0.437 10 S N 0.416 116.108 115.700 -0.013 0.000 2.419 10 S HA -0.213 4.257 4.470 0.000 0.000 0.235 10 S C 1.889 176.474 174.600 -0.025 0.000 1.019 10 S CA 1.202 59.391 58.200 -0.018 0.000 0.982 10 S CB -0.328 62.862 63.200 -0.016 0.000 0.789 10 S HN 0.428 nan 8.310 nan 0.000 0.490 11 Q N 0.720 120.507 119.800 -0.022 0.000 2.062 11 Q HA 0.132 4.472 4.340 0.000 0.000 0.196 11 Q C 2.534 178.517 176.000 -0.029 0.000 0.967 11 Q CA 0.874 56.660 55.803 -0.027 0.000 0.832 11 Q CB -0.128 28.598 28.738 -0.021 0.000 0.899 11 Q HN 0.544 nan 8.270 nan 0.000 0.442 12 R N 0.308 120.794 120.500 -0.022 0.000 2.189 12 R HA 0.003 4.343 4.340 0.000 0.000 0.218 12 R C 1.508 177.794 176.300 -0.023 0.000 1.074 12 R CA 0.803 56.890 56.100 -0.021 0.000 0.991 12 R CB 0.173 30.464 30.300 -0.015 0.000 0.883 12 R HN 0.074 nan 8.270 nan 0.000 0.457 13 R N -0.215 120.271 120.500 -0.023 0.000 2.397 13 R HA 0.263 4.603 4.340 0.000 0.000 0.241 13 R C -0.090 176.193 176.300 -0.027 0.000 0.914 13 R CA -0.217 55.871 56.100 -0.021 0.000 1.071 13 R CB 1.077 31.369 30.300 -0.014 0.000 1.116 13 R HN 0.003 nan 8.270 nan 0.000 0.524 14 A N 2.872 125.667 122.820 -0.041 0.000 2.511 14 A HA 0.233 4.553 4.320 0.000 0.000 0.242 14 A C -2.100 175.444 177.584 -0.067 0.000 1.069 14 A CA -0.949 51.051 52.037 -0.062 0.000 0.763 14 A CB -0.022 18.928 19.000 -0.083 0.000 1.001 14 A HN -0.052 nan 8.150 nan 0.000 0.498 15 P HA 0.080 nan 4.420 nan 0.000 0.271 15 P C 1.162 178.427 177.300 -0.060 0.000 1.233 15 P CA -0.443 62.647 63.100 -0.016 0.000 0.789 15 P CB 0.407 32.152 31.700 0.075 0.000 0.951 16 L N 0.837 122.058 121.223 -0.003 0.000 1.997 16 L HA -0.286 4.054 4.340 0.000 0.000 0.216 16 L C 2.613 179.397 176.870 -0.144 0.000 1.074 16 L CA 1.920 56.721 54.840 -0.064 0.000 0.763 16 L CB -1.040 41.006 42.059 -0.021 0.000 0.890 16 L HN 0.659 nan 8.230 nan 0.000 0.434 17 H N -0.301 118.715 119.070 -0.090 0.000 2.421 17 H HA -0.142 4.415 4.556 0.000 0.000 0.298 17 H C 1.483 176.837 175.328 0.042 0.000 1.087 17 H CA 1.434 57.490 56.048 0.014 0.000 1.330 17 H CB -0.483 29.345 29.762 0.111 0.000 1.388 17 H HN 0.505 nan 8.280 nan 0.000 0.526 18 E N 0.680 120.491 120.200 -0.649 0.000 2.511 18 E HA 0.026 4.376 4.350 0.000 0.000 0.196 18 E C 1.722 178.199 176.600 -0.206 0.000 1.066 18 E CA -0.138 56.008 56.400 -0.424 0.000 0.871 18 E CB 0.201 29.646 29.700 -0.426 0.000 0.863 18 E HN 0.509 nan 8.360 nan 0.000 0.520 19 R N -0.279 120.087 120.500 -0.224 0.000 2.300 19 R HA 0.061 4.401 4.340 0.000 0.000 0.199 19 R C 1.529 177.741 176.300 -0.146 0.000 0.920 19 R CA 0.081 56.076 56.100 -0.175 0.000 1.046 19 R CB 0.169 30.359 30.300 -0.183 0.000 0.984 19 R HN 0.251 nan 8.270 nan 0.000 0.493 20 H N 1.941 120.985 119.070 -0.044 0.000 2.387 20 H HA -0.102 4.454 4.556 0.000 0.000 0.299 20 H C 1.778 177.089 175.328 -0.028 0.000 1.090 20 H CA 1.388 57.420 56.048 -0.026 0.000 1.332 20 H CB 0.187 29.942 29.762 -0.012 0.000 1.386 20 H HN 0.252 nan 8.280 nan 0.000 0.516 21 K N 1.039 121.487 120.400 0.079 0.000 2.442 21 K HA -0.115 4.205 4.320 0.000 0.000 0.198 21 K C 1.439 178.046 176.600 0.012 0.000 1.044 21 K CA 1.095 57.402 56.287 0.033 0.000 0.948 21 K CB -0.052 32.454 32.500 0.011 0.000 0.762 21 K HN 0.337 nan 8.250 nan 0.000 0.472 22 Q N 1.115 120.914 119.800 -0.001 0.000 2.425 22 Q HA 0.019 4.359 4.340 0.000 0.000 0.204 22 Q C 0.825 176.824 176.000 -0.001 0.000 0.933 22 Q CA 0.594 56.391 55.803 -0.010 0.000 0.939 22 Q CB 0.725 29.447 28.738 -0.027 0.000 1.044 22 Q HN 0.337 nan 8.270 nan 0.000 0.513 23 V N -1.832 118.090 119.914 0.013 0.000 2.887 23 V HA 0.366 4.486 4.120 0.000 0.000 0.370 23 V C -0.169 175.938 176.094 0.021 0.000 1.322 23 V CA -0.580 61.730 62.300 0.017 0.000 1.267 23 V CB -0.245 31.592 31.823 0.023 0.000 1.344 23 V HN 0.059 nan 8.190 nan 0.000 0.573 24 R N 1.429 121.939 120.500 0.016 0.000 2.368 24 R HA 0.868 5.208 4.340 0.000 0.000 0.302 24 R C -0.072 176.233 176.300 0.009 0.000 1.002 24 R CA 0.232 56.339 56.100 0.012 0.000 0.929 24 R CB 2.016 32.323 30.300 0.011 0.000 1.073 24 R HN 0.568 nan 8.270 nan 0.000 0.464 25 A N 1.523 124.348 122.820 0.008 0.000 2.386 25 A HA 0.478 4.798 4.320 0.000 0.000 0.308 25 A C -0.409 177.182 177.584 0.011 0.000 1.128 25 A CA -0.613 51.430 52.037 0.009 0.000 0.789 25 A CB 1.846 20.852 19.000 0.010 0.000 1.325 25 A HN 0.542 nan 8.150 nan 0.000 0.437 26 T N 1.246 115.808 114.554 0.014 0.000 2.901 26 T HA 0.430 4.780 4.350 0.000 0.000 0.301 26 T C 0.070 174.783 174.700 0.021 0.000 1.012 26 T CA 0.215 62.325 62.100 0.017 0.000 1.135 26 T CB -0.517 68.362 68.868 0.017 0.000 0.936 26 T HN 0.381 nan 8.240 nan 0.000 0.539 27 L N 3.712 124.951 121.223 0.027 0.000 2.418 27 L HA 0.353 4.693 4.340 0.000 0.000 0.265 27 L C 1.234 178.127 176.870 0.039 0.000 1.143 27 L CA -0.729 54.134 54.840 0.038 0.000 0.809 27 L CB 1.165 43.258 42.059 0.057 0.000 1.124 27 L HN 0.755 nan 8.230 nan 0.000 0.456 28 S N 1.350 117.075 115.700 0.042 0.000 2.596 28 S HA 0.174 4.644 4.470 0.000 0.000 0.260 28 S C 1.099 175.720 174.600 0.035 0.000 1.336 28 S CA -0.105 58.116 58.200 0.035 0.000 0.993 28 S CB 1.199 64.420 63.200 0.035 0.000 0.923 28 S HN 0.706 nan 8.310 nan 0.000 0.567 29 A N 0.973 123.808 122.820 0.025 0.000 1.902 29 A HA -0.099 4.221 4.320 0.000 0.000 0.217 29 A C 1.797 179.391 177.584 0.015 0.000 1.181 29 A CA 1.785 53.833 52.037 0.019 0.000 0.623 29 A CB -1.248 17.759 19.000 0.012 0.000 0.818 29 A HN 0.872 nan 8.150 nan 0.000 0.443 30 D N 0.078 120.486 120.400 0.013 0.000 2.123 30 D HA -0.130 4.510 4.640 0.000 0.000 0.196 30 D C 1.890 178.190 176.300 0.000 0.000 0.992 30 D CA 1.126 55.126 54.000 0.001 0.000 0.833 30 D CB -0.346 40.456 40.800 0.003 0.000 0.954 30 D HN 0.471 nan 8.370 nan 0.000 0.455 31 L N 0.140 121.392 121.223 0.047 0.000 2.109 31 L HA -0.044 4.296 4.340 0.000 0.000 0.207 31 L C 2.551 179.500 176.870 0.133 0.000 1.086 31 L CA 0.800 55.714 54.840 0.124 0.000 0.760 31 L CB -0.156 42.006 42.059 0.171 0.000 0.910 31 L HN -0.064 nan 8.230 nan 0.000 0.437 32 R N -0.101 120.446 120.500 0.080 0.000 2.081 32 R HA -0.203 4.137 4.340 0.000 0.000 0.235 32 R C 2.221 178.541 176.300 0.034 0.000 1.131 32 R CA 1.456 57.597 56.100 0.068 0.000 0.960 32 R CB -0.229 30.096 30.300 0.043 0.000 0.856 32 R HN 0.204 nan 8.270 nan 0.000 0.436 33 E N 1.279 121.479 120.200 -0.000 0.000 2.051 33 E HA -0.226 4.124 4.350 0.000 0.000 0.192 33 E C 1.743 178.292 176.600 -0.085 0.000 0.991 33 E CA 1.623 58.004 56.400 -0.032 0.000 0.799 33 E CB -0.034 29.645 29.700 -0.036 0.000 0.748 33 E HN 0.314 nan 8.360 nan 0.000 0.449 34 E N -1.709 118.394 120.200 -0.162 0.000 2.150 34 E HA -0.157 4.193 4.350 0.000 0.000 0.193 34 E C 0.824 177.098 176.600 -0.544 0.000 0.985 34 E CA 0.937 57.097 56.400 -0.401 0.000 0.814 34 E CB 0.006 29.347 29.700 -0.599 0.000 0.752 34 E HN 0.472 nan 8.360 nan 0.000 0.466 35 Y N -1.567 118.733 120.300 -0.000 0.000 2.500 35 Y HA 0.309 4.859 4.550 0.000 0.000 0.246 35 Y C 1.045 176.945 175.900 -0.001 0.000 1.146 35 Y CA -0.036 58.063 58.100 -0.001 0.000 1.230 35 Y CB 1.598 40.057 38.460 -0.002 0.000 1.214 35 Y HN 0.100 nan 8.280 nan 0.000 0.526 36 G N 1.514 110.376 108.800 0.103 0.000 2.273 36 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 36 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 36 G C -0.287 174.655 174.900 0.070 0.000 1.047 36 G CA 0.221 45.361 45.100 0.067 0.000 0.869 36 G HN 0.426 nan 8.290 nan 0.000 0.502 37 Q N -2.128 117.722 119.800 0.083 0.000 2.379 37 Q HA 0.537 4.877 4.340 0.000 0.000 0.278 37 Q C 0.927 176.958 176.000 0.052 0.000 1.068 37 Q CA -0.971 54.868 55.803 0.059 0.000 0.816 37 Q CB 1.570 30.341 28.738 0.055 0.000 1.387 37 Q HN 0.209 nan 8.270 nan 0.000 0.413 38 R N 1.023 121.543 120.500 0.034 0.000 2.173 38 R HA 0.080 4.420 4.340 0.000 0.000 0.208 38 R C 0.171 176.487 176.300 0.027 0.000 1.035 38 R CA 1.041 57.159 56.100 0.029 0.000 1.004 38 R CB 0.466 30.778 30.300 0.021 0.000 0.917 38 R HN 0.701 nan 8.270 nan 0.000 0.462 39 N N -1.356 117.357 118.700 0.021 0.000 3.157 39 N HA 0.373 5.113 4.740 0.000 0.000 0.291 39 N C -1.651 173.860 175.510 0.003 0.000 1.515 39 N CA -0.831 52.227 53.050 0.014 0.000 0.807 39 N CB 2.143 40.636 38.487 0.011 0.000 1.672 39 N HN -0.096 nan 8.380 nan 0.000 0.592 40 V N -0.586 119.324 119.914 -0.005 0.000 3.264 40 V HA 0.357 4.477 4.120 0.000 0.000 0.294 40 V C -1.206 174.877 176.094 -0.017 0.000 1.429 40 V CA -0.911 61.375 62.300 -0.023 0.000 1.053 40 V CB 2.467 34.263 31.823 -0.046 0.000 1.128 40 V HN 0.795 nan 8.190 nan 0.000 0.452 41 R N 2.950 123.435 120.500 -0.024 0.000 2.296 41 R HA 0.467 4.807 4.340 0.000 0.000 0.323 41 R C -0.874 175.419 176.300 -0.011 0.000 1.067 41 R CA -0.255 55.841 56.100 -0.007 0.000 0.946 41 R CB 0.768 31.062 30.300 -0.009 0.000 0.991 41 R HN 0.628 nan 8.270 nan 0.000 0.448 42 V N 5.666 125.581 119.914 0.002 0.000 2.599 42 V HA -0.027 4.093 4.120 0.000 0.000 0.300 42 V C 0.751 176.845 176.094 0.000 0.000 1.034 42 V CA 0.398 62.698 62.300 -0.001 0.000 1.115 42 V CB 0.418 32.244 31.823 0.005 0.000 0.934 42 V HN 0.829 nan 8.190 nan 0.000 0.485 43 N N 2.717 121.411 118.700 -0.010 0.000 2.471 43 N HA 0.483 5.223 4.740 0.000 0.000 0.288 43 N C 0.849 176.353 175.510 -0.009 0.000 1.220 43 N CA -0.160 52.884 53.050 -0.010 0.000 0.893 43 N CB 2.076 40.549 38.487 -0.023 0.000 1.256 43 N HN 0.653 nan 8.380 nan 0.000 0.534 44 A N 0.129 122.943 122.820 -0.011 0.000 2.239 44 A HA 0.082 4.402 4.320 0.000 0.000 0.209 44 A C 1.481 179.060 177.584 -0.009 0.000 1.171 44 A CA 1.312 53.342 52.037 -0.012 0.000 0.768 44 A CB -0.526 18.463 19.000 -0.018 0.000 0.790 44 A HN 0.742 nan 8.150 nan 0.000 0.478 45 G N -0.913 107.882 108.800 -0.009 0.000 2.743 45 G HA2 0.142 4.102 3.960 0.000 0.000 0.206 45 G HA3 0.142 4.102 3.960 0.000 0.000 0.206 45 G C 0.066 174.964 174.900 -0.004 0.000 1.115 45 G CA 0.042 45.138 45.100 -0.007 0.000 0.782 45 G HN 0.384 nan 8.290 nan 0.000 0.524 46 D N 0.960 121.357 120.400 -0.006 0.000 2.370 46 D HA 0.262 4.902 4.640 0.000 0.000 0.235 46 D C 0.052 176.355 176.300 0.005 0.000 1.228 46 D CA 0.846 54.845 54.000 -0.002 0.000 0.884 46 D CB 0.544 41.340 40.800 -0.006 0.000 1.201 46 D HN -0.054 nan 8.370 nan 0.000 0.456 47 T N 0.251 114.810 114.554 0.009 0.000 2.841 47 T HA 0.565 4.915 4.350 0.000 0.000 0.283 47 T C -0.334 174.375 174.700 0.015 0.000 1.000 47 T CA -0.608 61.500 62.100 0.013 0.000 0.977 47 T CB 1.483 70.361 68.868 0.016 0.000 0.979 47 T HN 0.030 nan 8.240 nan 0.000 0.446 48 V N 2.707 122.630 119.914 0.015 0.000 3.078 48 V HA 0.577 4.697 4.120 0.000 0.000 0.311 48 V C -0.819 175.287 176.094 0.020 0.000 1.138 48 V CA -1.165 61.145 62.300 0.016 0.000 1.007 48 V CB 2.422 34.252 31.823 0.012 0.000 1.045 48 V HN 0.991 nan 8.190 nan 0.000 0.432 49 E N 1.422 121.635 120.200 0.023 0.000 2.187 49 E HA 0.671 5.021 4.350 0.000 0.000 0.268 49 E C -1.382 175.238 176.600 0.032 0.000 0.896 49 E CA -0.798 55.619 56.400 0.029 0.000 0.766 49 E CB 2.072 31.789 29.700 0.028 0.000 1.142 49 E HN 0.300 nan 8.360 nan 0.000 0.408 50 V N 5.082 125.023 119.914 0.045 0.000 2.439 50 V HA 0.005 4.125 4.120 0.000 0.000 0.271 50 V C 0.936 177.062 176.094 0.052 0.000 1.040 50 V CA -0.010 62.323 62.300 0.055 0.000 1.002 50 V CB 0.196 32.076 31.823 0.095 0.000 1.000 50 V HN 0.806 nan 8.190 nan 0.000 0.477 51 L N 3.832 125.080 121.223 0.042 0.000 2.513 51 L HA 0.229 4.569 4.340 0.000 0.000 0.222 51 L C 2.056 178.948 176.870 0.036 0.000 1.096 51 L CA 0.328 55.189 54.840 0.035 0.000 0.857 51 L CB -0.088 41.987 42.059 0.026 0.000 1.026 51 L HN 0.564 nan 8.230 nan 0.000 0.469 52 R N -0.496 120.030 120.500 0.044 0.000 2.428 52 R HA 0.269 4.610 4.340 0.000 0.000 0.193 52 R C 1.138 177.471 176.300 0.055 0.000 0.852 52 R CA 0.688 56.814 56.100 0.042 0.000 1.055 52 R CB -0.407 29.912 30.300 0.033 0.000 1.343 52 R HN 0.184 nan 8.270 nan 0.000 0.655 53 G N 1.183 110.034 108.800 0.085 0.000 2.418 53 G HA2 -0.098 3.862 3.960 0.000 0.000 0.276 53 G HA3 -0.098 3.862 3.960 0.000 0.000 0.276 53 G C 0.336 175.300 174.900 0.106 0.000 1.442 53 G CA 0.015 45.186 45.100 0.117 0.000 1.066 53 G HN 0.043 nan 8.290 nan 0.000 0.553 54 D N -0.807 119.668 120.400 0.126 0.000 2.312 54 D HA -0.004 4.636 4.640 0.000 0.000 0.211 54 D C 1.717 177.902 176.300 -0.192 0.000 0.964 54 D CA 0.693 54.656 54.000 -0.061 0.000 0.877 54 D CB 0.026 40.729 40.800 -0.163 0.000 0.924 54 D HN 0.235 nan 8.370 nan 0.000 0.515 55 F N 0.889 120.836 119.950 -0.006 0.000 2.693 55 F HA 0.310 4.837 4.527 0.000 0.000 0.303 55 F C 1.222 177.021 175.800 -0.002 0.000 1.097 55 F CA -0.635 57.362 58.000 -0.005 0.000 1.330 55 F CB -0.380 38.616 39.000 -0.008 0.000 1.067 55 F HN -0.246 nan 8.300 nan 0.000 0.565 56 A N 0.382 123.282 122.820 0.133 0.000 2.565 56 A HA 0.371 4.691 4.320 0.000 0.000 0.237 56 A C 1.574 179.192 177.584 0.057 0.000 1.053 56 A CA 1.122 53.208 52.037 0.082 0.000 0.755 56 A CB -0.679 18.350 19.000 0.050 0.000 0.980 56 A HN 0.921 nan 8.150 nan 0.000 0.506 57 G N 1.236 110.068 108.800 0.054 0.000 2.349 57 G HA2 -0.183 3.777 3.960 0.000 0.000 0.213 57 G HA3 -0.183 3.777 3.960 0.000 0.000 0.213 57 G C 0.246 175.176 174.900 0.049 0.000 1.044 57 G CA 0.257 45.380 45.100 0.039 0.000 0.633 57 G HN 0.854 nan 8.290 nan 0.000 0.506 58 E N 1.246 121.492 120.200 0.076 0.000 2.408 58 E HA 0.483 4.833 4.350 0.000 0.000 0.259 58 E C -0.003 176.638 176.600 0.067 0.000 1.110 58 E CA 0.296 56.746 56.400 0.084 0.000 0.929 58 E CB 1.161 30.948 29.700 0.145 0.000 0.971 58 E HN 0.542 nan 8.360 nan 0.000 0.438 59 E N -0.582 119.650 120.200 0.054 0.000 2.393 59 E HA 0.645 4.995 4.350 0.000 0.000 0.273 59 E C -0.946 175.674 176.600 0.033 0.000 0.918 59 E CA -0.708 55.715 56.400 0.038 0.000 0.773 59 E CB 1.999 31.717 29.700 0.031 0.000 1.275 59 E HN 0.557 nan 8.360 nan 0.000 0.451 60 G N 1.359 110.173 108.800 0.023 0.000 2.349 60 G HA2 0.114 4.074 3.960 0.000 0.000 0.294 60 G HA3 0.114 4.074 3.960 0.000 0.000 0.294 60 G C -1.613 173.295 174.900 0.013 0.000 1.380 60 G CA -0.821 44.290 45.100 0.018 0.000 0.811 60 G HN 0.475 nan 8.290 nan 0.000 0.519 61 E N -0.102 120.106 120.200 0.012 0.000 2.259 61 E HA 0.416 4.766 4.350 0.000 0.000 0.281 61 E C -0.040 176.566 176.600 0.011 0.000 1.027 61 E CA -0.506 55.900 56.400 0.011 0.000 0.838 61 E CB 1.424 31.130 29.700 0.011 0.000 1.066 61 E HN 0.217 nan 8.360 nan 0.000 0.401 62 V N 7.378 127.297 119.914 0.009 0.000 2.393 62 V HA -0.073 4.047 4.120 0.000 0.000 0.257 62 V C 1.428 177.529 176.094 0.011 0.000 1.040 62 V CA 0.018 62.325 62.300 0.012 0.000 1.097 62 V CB -0.139 31.688 31.823 0.007 0.000 1.101 62 V HN 0.749 nan 8.190 nan 0.000 0.479 63 I N 3.111 123.696 120.570 0.026 0.000 2.546 63 I HA 0.016 4.186 4.170 0.000 0.000 0.255 63 I C 0.997 177.104 176.117 -0.017 0.000 1.163 63 I CA 1.066 62.377 61.300 0.020 0.000 1.457 63 I CB -0.929 37.101 38.000 0.050 0.000 1.092 63 I HN 0.776 nan 8.210 nan 0.000 0.434 64 N N -0.759 117.918 118.700 -0.038 0.000 2.598 64 N HA 0.441 5.181 4.740 0.000 0.000 0.263 64 N C -1.650 173.785 175.510 -0.124 0.000 1.254 64 N CA -0.366 52.596 53.050 -0.147 0.000 0.863 64 N CB 2.238 40.490 38.487 -0.392 0.000 1.586 64 N HN -0.264 nan 8.380 nan 0.000 0.491 65 V N 1.816 121.662 119.914 -0.114 0.000 2.488 65 V HA 0.371 4.491 4.120 0.000 0.000 0.293 65 V C -1.206 174.842 176.094 -0.076 0.000 1.027 65 V CA -0.798 61.463 62.300 -0.066 0.000 0.862 65 V CB 1.444 33.255 31.823 -0.020 0.000 1.008 65 V HN 0.704 nan 8.190 nan 0.000 0.428 66 D N 4.092 124.449 120.400 -0.073 0.000 2.329 66 D HA 0.383 5.023 4.640 0.000 0.000 0.232 66 D C 0.737 177.009 176.300 -0.047 0.000 1.088 66 D CA -0.291 53.670 54.000 -0.064 0.000 0.835 66 D CB 2.042 42.807 40.800 -0.059 0.000 1.078 66 D HN 0.414 nan 8.370 nan 0.000 0.495 67 L N 2.925 124.112 121.223 -0.060 0.000 2.179 67 L HA -0.062 4.278 4.340 0.000 0.000 0.208 67 L C 1.805 178.630 176.870 -0.074 0.000 1.096 67 L CA 0.532 55.322 54.840 -0.085 0.000 0.779 67 L CB -0.041 41.934 42.059 -0.140 0.000 0.922 67 L HN 0.430 nan 8.230 nan 0.000 0.443 68 D N 0.536 120.901 120.400 -0.057 0.000 2.097 68 D HA -0.191 4.449 4.640 0.000 0.000 0.195 68 D C 1.963 178.243 176.300 -0.033 0.000 0.989 68 D CA 1.421 55.395 54.000 -0.044 0.000 0.827 68 D CB 0.233 41.013 40.800 -0.033 0.000 0.966 68 D HN 0.064 nan 8.370 nan 0.000 0.456 69 K N -0.628 119.757 120.400 -0.025 0.000 2.393 69 K HA 0.374 4.694 4.320 0.000 0.000 0.193 69 K C 0.262 176.854 176.600 -0.012 0.000 1.026 69 K CA 0.510 56.790 56.287 -0.013 0.000 1.064 69 K CB 0.629 33.130 32.500 0.001 0.000 0.833 69 K HN 0.147 nan 8.250 nan 0.000 0.521 70 A N 1.094 123.900 122.820 -0.022 0.000 2.519 70 A HA -0.139 4.181 4.320 0.000 0.000 0.297 70 A C -0.248 177.334 177.584 -0.002 0.000 1.472 70 A CA 0.476 52.502 52.037 -0.018 0.000 0.739 70 A CB -1.884 17.104 19.000 -0.021 0.000 1.096 70 A HN 0.070 nan 8.150 nan 0.000 0.414 71 V N 1.407 121.325 119.914 0.006 0.000 3.087 71 V HA 0.799 4.919 4.120 0.000 0.000 0.306 71 V C 0.165 176.288 176.094 0.048 0.000 1.187 71 V CA -0.139 62.178 62.300 0.029 0.000 0.999 71 V CB 2.369 34.219 31.823 0.045 0.000 1.049 71 V HN 1.126 nan 8.190 nan 0.000 0.431 72 I N -0.437 120.178 120.570 0.074 0.000 2.785 72 I HA 0.735 4.905 4.170 0.000 0.000 0.302 72 I C -1.220 175.030 176.117 0.222 0.000 1.069 72 I CA -0.738 60.621 61.300 0.098 0.000 1.045 72 I CB 2.445 40.468 38.000 0.039 0.000 1.236 72 I HN 0.557 nan 8.210 nan 0.000 0.429 73 H N 3.794 122.834 119.070 -0.050 0.000 2.519 73 H HA 0.632 5.188 4.556 0.000 0.000 0.316 73 H C -0.632 174.657 175.328 -0.064 0.000 1.065 73 H CA -0.757 55.252 56.048 -0.066 0.000 1.264 73 H CB 1.875 31.605 29.762 -0.052 0.000 1.413 73 H HN 0.406 nan 8.280 nan 0.000 0.465 74 V N 2.937 122.851 119.914 -0.001 0.000 2.513 74 V HA 0.117 4.237 4.120 0.000 0.000 0.299 74 V C 0.532 176.604 176.094 -0.037 0.000 1.035 74 V CA -1.043 61.244 62.300 -0.022 0.000 0.889 74 V CB 1.872 33.666 31.823 -0.049 0.000 0.988 74 V HN 0.761 nan 8.190 nan 0.000 0.440 75 E N 3.292 123.488 120.200 -0.007 0.000 2.529 75 E HA -0.021 4.329 4.350 0.000 0.000 0.259 75 E C 0.232 176.829 176.600 -0.004 0.000 0.966 75 E CA 0.719 57.118 56.400 -0.002 0.000 0.937 75 E CB 0.151 29.858 29.700 0.011 0.000 0.923 75 E HN 0.745 nan 8.360 nan 0.000 0.468 76 D N 1.448 121.848 120.400 -0.000 0.000 2.792 76 D HA -0.174 4.466 4.640 0.000 0.000 0.192 76 D C -0.496 175.824 176.300 0.034 0.000 1.007 76 D CA 0.965 54.982 54.000 0.028 0.000 1.020 76 D CB -1.037 39.794 40.800 0.052 0.000 1.089 76 D HN 0.256 nan 8.370 nan 0.000 0.438 77 V N 2.226 122.081 119.914 -0.099 0.000 2.223 77 V HA 0.345 4.465 4.120 0.000 0.000 0.249 77 V C 1.027 176.900 176.094 -0.370 0.000 1.233 77 V CA 0.853 62.904 62.300 -0.413 0.000 1.131 77 V CB 0.416 31.878 31.823 -0.601 0.000 1.298 77 V HN 0.345 nan 8.190 nan 0.000 0.498 78 T N 2.209 116.711 114.554 -0.088 0.000 2.888 78 T HA 0.835 5.185 4.350 0.000 0.000 0.288 78 T C -0.880 173.891 174.700 0.118 0.000 1.063 78 T CA -0.890 61.192 62.100 -0.030 0.000 1.010 78 T CB 2.110 70.982 68.868 0.007 0.000 1.214 78 T HN 0.171 nan 8.240 nan 0.000 0.533 79 L N 0.767 122.024 121.223 0.057 0.000 2.410 79 L HA 0.524 4.864 4.340 0.000 0.000 0.270 79 L C -0.197 176.698 176.870 0.042 0.000 0.983 79 L CA -0.868 54.020 54.840 0.080 0.000 0.822 79 L CB 2.209 44.300 42.059 0.055 0.000 1.285 79 L HN 0.842 nan 8.230 nan 0.000 0.409 80 E N 4.227 124.452 120.200 0.042 0.000 2.152 80 E HA 0.199 4.549 4.350 0.000 0.000 0.285 80 E C -0.571 176.039 176.600 0.018 0.000 1.043 80 E CA -0.477 55.939 56.400 0.026 0.000 0.839 80 E CB 0.812 30.526 29.700 0.023 0.000 1.069 80 E HN 0.393 nan 8.360 nan 0.000 0.399 81 K N 2.048 122.456 120.400 0.013 0.000 2.143 81 K HA 0.057 4.377 4.320 0.000 0.000 0.239 81 K C 1.303 177.908 176.600 0.009 0.000 1.048 81 K CA 0.087 56.380 56.287 0.010 0.000 0.867 81 K CB 0.436 32.940 32.500 0.007 0.000 1.088 81 K HN 0.507 nan 8.250 nan 0.000 0.510 82 T N 1.192 115.750 114.554 0.007 0.000 2.708 82 T HA -0.166 4.184 4.350 0.000 0.000 0.266 82 T C 1.282 175.986 174.700 0.006 0.000 1.037 82 T CA 1.911 64.014 62.100 0.006 0.000 1.146 82 T CB -0.406 68.465 68.868 0.005 0.000 0.865 82 T HN 0.737 nan 8.240 nan 0.000 0.435 83 D N 1.053 121.457 120.400 0.006 0.000 2.350 83 D HA 0.104 4.744 4.640 0.000 0.000 0.216 83 D C 1.548 177.851 176.300 0.006 0.000 0.968 83 D CA 0.969 54.972 54.000 0.005 0.000 0.894 83 D CB -0.776 40.027 40.800 0.005 0.000 0.909 83 D HN 0.579 nan 8.370 nan 0.000 0.520 84 G N 0.164 108.969 108.800 0.007 0.000 2.179 84 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 84 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 84 G C -0.102 174.803 174.900 0.009 0.000 0.990 84 G CA 0.059 45.164 45.100 0.008 0.000 0.646 84 G HN 0.601 nan 8.290 nan 0.000 0.517 85 E N 1.123 121.328 120.200 0.009 0.000 2.180 85 E HA 0.411 4.761 4.350 0.000 0.000 0.283 85 E C 0.053 176.659 176.600 0.010 0.000 1.061 85 E CA -0.422 55.983 56.400 0.009 0.000 0.861 85 E CB 0.297 30.002 29.700 0.008 0.000 1.056 85 E HN 0.441 nan 8.360 nan 0.000 0.407 86 E N 2.999 123.206 120.200 0.012 0.000 2.324 86 E HA 0.140 4.490 4.350 0.000 0.000 0.271 86 E C -0.478 176.124 176.600 0.003 0.000 1.028 86 E CA -0.307 56.101 56.400 0.013 0.000 0.890 86 E CB 1.170 30.881 29.700 0.019 0.000 1.004 86 E HN 0.404 nan 8.360 nan 0.000 0.431 87 V N 1.299 121.209 119.914 -0.008 0.000 2.914 87 V HA 0.612 4.732 4.120 0.000 0.000 0.314 87 V C -2.539 173.507 176.094 -0.080 0.000 1.084 87 V CA -2.839 59.444 62.300 -0.029 0.000 0.963 87 V CB 1.666 33.476 31.823 -0.022 0.000 1.025 87 V HN 0.506 nan 8.190 nan 0.000 0.432 88 P HA 0.171 nan 4.420 nan 0.000 0.268 88 P C -0.905 176.184 177.300 -0.352 0.000 1.204 88 P CA -0.024 62.887 63.100 -0.316 0.000 0.768 88 P CB 0.759 32.123 31.700 -0.560 0.000 0.842 89 R N 5.168 125.451 120.500 -0.363 0.000 2.280 89 R HA 0.423 4.763 4.340 0.000 0.000 0.326 89 R C -2.517 173.579 176.300 -0.341 0.000 1.080 89 R CA -2.646 53.272 56.100 -0.303 0.000 1.002 89 R CB -0.787 29.325 30.300 -0.314 0.000 1.136 89 R HN 0.275 nan 8.270 nan 0.000 0.509 90 P HA -0.053 nan 4.420 nan 0.000 0.264 90 P C -0.894 176.342 177.300 -0.108 0.000 1.173 90 P CA 0.438 63.442 63.100 -0.160 0.000 0.761 90 P CB 0.483 32.148 31.700 -0.059 0.000 0.794 91 L N 1.565 122.754 121.223 -0.057 0.000 2.371 91 L HA 0.456 4.796 4.340 0.000 0.000 0.262 91 L C 0.096 176.961 176.870 -0.008 0.000 1.006 91 L CA -0.899 53.914 54.840 -0.044 0.000 0.818 91 L CB 2.116 44.137 42.059 -0.063 0.000 1.354 91 L HN 0.288 nan 8.230 nan 0.000 0.415 92 D N 0.410 120.808 120.400 -0.003 0.000 2.225 92 D HA 0.079 4.719 4.640 0.000 0.000 0.248 92 D C 1.075 177.378 176.300 0.006 0.000 1.096 92 D CA -0.100 53.902 54.000 0.004 0.000 0.863 92 D CB 2.150 42.953 40.800 0.005 0.000 1.156 92 D HN 0.751 nan 8.370 nan 0.000 0.450 93 T N 0.264 114.822 114.554 0.007 0.000 2.849 93 T HA -0.205 4.145 4.350 0.000 0.000 0.270 93 T C 1.829 176.535 174.700 0.009 0.000 1.066 93 T CA 1.495 63.600 62.100 0.008 0.000 1.130 93 T CB -0.083 68.790 68.868 0.009 0.000 0.864 93 T HN 0.266 nan 8.240 nan 0.000 0.481 94 S N 1.942 117.647 115.700 0.009 0.000 2.419 94 S HA -0.079 4.391 4.470 0.000 0.000 0.233 94 S C 1.442 176.050 174.600 0.013 0.000 1.016 94 S CA 0.849 59.055 58.200 0.010 0.000 0.974 94 S CB -0.643 62.562 63.200 0.009 0.000 0.786 94 S HN 0.602 nan 8.310 nan 0.000 0.492 95 N N 0.874 119.582 118.700 0.014 0.000 2.320 95 N HA 0.269 5.009 4.740 0.000 0.000 0.237 95 N C -0.855 174.667 175.510 0.021 0.000 1.129 95 N CA 0.084 53.146 53.050 0.020 0.000 0.854 95 N CB 1.082 39.583 38.487 0.024 0.000 1.083 95 N HN 0.187 nan 8.380 nan 0.000 0.504 96 V N 0.290 120.214 119.914 0.017 0.000 3.007 96 V HA 0.449 4.569 4.120 0.000 0.000 0.311 96 V C -0.630 175.474 176.094 0.017 0.000 1.120 96 V CA -0.941 61.369 62.300 0.017 0.000 0.980 96 V CB 3.535 35.365 31.823 0.011 0.000 1.033 96 V HN 0.047 nan 8.190 nan 0.000 0.429 97 R N 2.790 123.301 120.500 0.019 0.000 2.532 97 R HA 0.653 4.993 4.340 0.000 0.000 0.297 97 R C -1.779 174.533 176.300 0.020 0.000 0.984 97 R CA -0.444 55.667 56.100 0.019 0.000 0.884 97 R CB 1.999 32.312 30.300 0.021 0.000 1.182 97 R HN 0.515 nan 8.270 nan 0.000 0.442 98 V N 4.280 124.205 119.914 0.019 0.000 2.470 98 V HA 0.114 4.234 4.120 0.000 0.000 0.276 98 V C 1.209 177.319 176.094 0.028 0.000 1.040 98 V CA 0.181 62.493 62.300 0.019 0.000 1.008 98 V CB 1.082 32.913 31.823 0.014 0.000 0.990 98 V HN 0.981 nan 8.190 nan 0.000 0.477 99 T N -0.700 113.870 114.554 0.027 0.000 3.132 99 T HA 0.275 4.625 4.350 0.000 0.000 0.274 99 T C 0.031 174.753 174.700 0.036 0.000 1.011 99 T CA -0.221 61.898 62.100 0.032 0.000 0.899 99 T CB 0.057 68.941 68.868 0.027 0.000 1.089 99 T HN 0.685 nan 8.240 nan 0.000 0.543 100 D N 0.438 120.859 120.400 0.034 0.000 2.687 100 D HA 0.228 4.868 4.640 0.000 0.000 0.213 100 D C -1.511 174.803 176.300 0.024 0.000 1.218 100 D CA -0.400 53.622 54.000 0.036 0.000 0.768 100 D CB 1.746 42.563 40.800 0.028 0.000 1.855 100 D HN 0.178 nan 8.370 nan 0.000 0.508 101 L N 2.228 123.466 121.223 0.026 0.000 2.325 101 L HA 0.391 4.731 4.340 0.000 0.000 0.278 101 L C 0.330 177.196 176.870 -0.006 0.000 1.023 101 L CA -0.798 54.039 54.840 -0.006 0.000 0.811 101 L CB 1.695 43.728 42.059 -0.044 0.000 1.249 101 L HN 0.296 nan 8.230 nan 0.000 0.431 102 D N 3.430 123.819 120.400 -0.018 0.000 2.380 102 D HA 0.199 4.839 4.640 0.000 0.000 0.230 102 D C 0.170 176.454 176.300 -0.026 0.000 1.154 102 D CA -0.091 53.901 54.000 -0.014 0.000 0.859 102 D CB 1.130 41.922 40.800 -0.014 0.000 1.045 102 D HN 0.441 nan 8.370 nan 0.000 0.495 103 L N 3.366 124.579 121.223 -0.017 0.000 2.791 103 L HA 0.175 4.515 4.340 0.000 0.000 0.239 103 L C 1.783 178.644 176.870 -0.015 0.000 1.203 103 L CA -0.154 54.672 54.840 -0.024 0.000 1.002 103 L CB 0.133 42.186 42.059 -0.011 0.000 1.295 103 L HN 0.324 nan 8.230 nan 0.000 0.504 104 E N 0.288 120.480 120.200 -0.013 0.000 2.267 104 E HA -0.183 4.167 4.350 0.000 0.000 0.197 104 E C 0.409 177.001 176.600 -0.014 0.000 0.998 104 E CA 0.682 57.076 56.400 -0.010 0.000 0.830 104 E CB 0.135 29.830 29.700 -0.009 0.000 0.751 104 E HN 0.336 nan 8.360 nan 0.000 0.491 105 D N 0.281 120.668 120.400 -0.022 0.000 2.295 105 D HA 0.016 4.656 4.640 0.000 0.000 0.248 105 D C 0.510 176.795 176.300 -0.025 0.000 1.154 105 D CA 0.081 54.066 54.000 -0.025 0.000 0.857 105 D CB 1.012 41.792 40.800 -0.034 0.000 1.117 105 D HN -0.061 nan 8.370 nan 0.000 0.468 106 E N 2.562 122.750 120.200 -0.019 0.000 2.058 106 E HA -0.205 4.145 4.350 0.000 0.000 0.194 106 E C 1.497 178.084 176.600 -0.022 0.000 0.997 106 E CA 1.203 57.594 56.400 -0.015 0.000 0.801 106 E CB 0.206 29.900 29.700 -0.011 0.000 0.746 106 E HN 0.510 nan 8.360 nan 0.000 0.450 107 K N 0.612 120.996 120.400 -0.027 0.000 2.063 107 K HA -0.177 4.143 4.320 0.000 0.000 0.208 107 K C 2.292 178.864 176.600 -0.046 0.000 1.048 107 K CA 1.040 57.307 56.287 -0.033 0.000 0.928 107 K CB -0.181 32.298 32.500 -0.035 0.000 0.713 107 K HN 0.007 nan 8.250 nan 0.000 0.442 108 R N 1.624 122.091 120.500 -0.056 0.000 2.082 108 R HA -0.212 4.128 4.340 0.000 0.000 0.234 108 R C 2.315 178.561 176.300 -0.090 0.000 1.136 108 R CA 2.005 58.058 56.100 -0.078 0.000 0.935 108 R CB -0.156 30.094 30.300 -0.083 0.000 0.842 108 R HN 0.259 nan 8.270 nan 0.000 0.430 109 E N -0.258 119.897 120.200 -0.076 0.000 2.118 109 E HA -0.227 4.123 4.350 0.000 0.000 0.195 109 E C 1.748 178.326 176.600 -0.036 0.000 0.992 109 E CA 1.256 57.614 56.400 -0.070 0.000 0.804 109 E CB -0.121 29.565 29.700 -0.023 0.000 0.741 109 E HN 0.487 nan 8.360 nan 0.000 0.458 110 A N 1.430 124.235 122.820 -0.024 0.000 1.851 110 A HA -0.228 4.092 4.320 0.000 0.000 0.216 110 A C 2.215 179.791 177.584 -0.013 0.000 1.195 110 A CA 1.857 53.889 52.037 -0.009 0.000 0.622 110 A CB -0.590 18.402 19.000 -0.012 0.000 0.831 110 A HN 0.223 nan 8.150 nan 0.000 0.444 111 R N -0.960 119.520 120.500 -0.032 0.000 2.092 111 R HA 0.031 4.371 4.340 0.000 0.000 0.231 111 R C 2.148 178.424 176.300 -0.039 0.000 1.119 111 R CA 1.124 57.204 56.100 -0.033 0.000 0.970 111 R CB -0.466 29.806 30.300 -0.046 0.000 0.864 111 R HN 0.540 nan 8.270 nan 0.000 0.440 112 L N 0.881 122.055 121.223 -0.083 0.000 2.131 112 L HA -0.198 4.142 4.340 0.000 0.000 0.210 112 L C 1.800 178.668 176.870 -0.003 0.000 1.092 112 L CA 1.527 56.279 54.840 -0.148 0.000 0.759 112 L CB -0.052 41.784 42.059 -0.371 0.000 0.903 112 L HN 0.303 nan 8.230 nan 0.000 0.435 113 E N -0.816 119.422 120.200 0.063 0.000 2.127 113 E HA -0.026 4.324 4.350 0.000 0.000 0.191 113 E C 0.939 177.592 176.600 0.087 0.000 0.964 113 E CA 0.478 56.970 56.400 0.153 0.000 0.832 113 E CB 0.110 29.899 29.700 0.148 0.000 0.790 113 E HN 0.416 nan 8.360 nan 0.000 0.465 114 S N 1.992 117.720 115.700 0.047 0.000 2.544 114 S HA -0.074 4.396 4.470 0.000 0.000 0.290 114 S C 0.967 175.586 174.600 0.033 0.000 1.276 114 S CA 0.049 58.267 58.200 0.031 0.000 1.075 114 S CB 0.861 64.070 63.200 0.016 0.000 0.849 114 S HN 0.326 nan 8.310 nan 0.000 0.494 115 E N 1.818 122.036 120.200 0.030 0.000 2.150 115 E HA -0.185 4.165 4.350 0.000 0.000 0.193 115 E C 0.610 177.222 176.600 0.019 0.000 0.985 115 E CA 1.147 57.563 56.400 0.027 0.000 0.814 115 E CB -0.261 29.453 29.700 0.022 0.000 0.752 115 E HN 0.662 nan 8.360 nan 0.000 0.466 116 D N 0.670 121.079 120.400 0.015 0.000 2.269 116 D HA 0.011 4.651 4.640 0.000 0.000 0.208 116 D C -0.295 176.011 176.300 0.008 0.000 0.963 116 D CA 0.957 54.964 54.000 0.011 0.000 0.864 116 D CB -0.006 40.799 40.800 0.008 0.000 0.936 116 D HN 0.260 nan 8.370 nan 0.000 0.505 117 D N -1.491 118.914 120.400 0.008 0.000 2.490 117 D HA 0.388 5.028 4.640 0.000 0.000 0.232 117 D C -0.869 175.431 176.300 0.000 0.000 1.053 117 D CA -0.690 53.311 54.000 0.002 0.000 0.914 117 D CB 1.610 42.408 40.800 -0.003 0.000 1.431 117 D HN -0.122 nan 8.370 nan 0.000 0.483 118 S N 0.516 116.212 115.700 -0.006 0.000 2.664 118 S HA 0.947 5.417 4.470 0.000 0.000 0.304 118 S C -0.617 173.964 174.600 -0.031 0.000 1.099 118 S CA -0.733 57.460 58.200 -0.012 0.000 1.003 118 S CB 1.847 65.044 63.200 -0.005 0.000 1.092 118 S HN 0.608 nan 8.310 nan 0.000 0.525 119 A N 0.000 122.793 122.820 -0.045 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 119 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486