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 3cma_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 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 K N 0.025 120.425 120.400 0.000 0.000 2.323 2 K HA 0.225 4.545 4.320 0.000 0.000 0.197 2 K C 0.190 176.790 176.600 -0.000 0.000 1.043 2 K CA -0.016 56.271 56.287 0.000 0.000 0.997 2 K CB -0.294 32.206 32.500 0.001 0.000 0.807 2 K HN 0.583 nan 8.250 nan 0.000 0.497 3 Q N 1.852 121.652 119.800 -0.000 0.000 2.289 3 Q HA 0.056 4.396 4.340 0.000 0.000 0.273 3 Q C -2.003 173.996 176.000 -0.001 0.000 1.029 3 Q CA -1.609 54.194 55.803 -0.000 0.000 0.896 3 Q CB 0.825 29.563 28.738 -0.000 0.000 1.182 3 Q HN 0.015 nan 8.270 nan 0.000 0.385 4 P HA -0.204 nan 4.420 nan 0.000 0.216 4 P C 0.292 177.591 177.300 -0.002 0.000 1.153 4 P CA 1.259 64.358 63.100 -0.001 0.000 0.858 4 P CB 0.313 32.013 31.700 -0.001 0.000 0.789 5 D N -0.611 119.788 120.400 -0.001 0.000 2.092 5 D HA -0.157 4.483 4.640 0.000 0.000 0.193 5 D C 1.867 178.165 176.300 -0.002 0.000 0.994 5 D CA 1.252 55.251 54.000 -0.001 0.000 0.828 5 D CB -0.451 40.348 40.800 -0.001 0.000 0.963 5 D HN 0.136 nan 8.370 nan 0.000 0.450 6 K N 0.093 120.492 120.400 -0.001 0.000 2.103 6 K HA -0.147 4.173 4.320 0.000 0.000 0.207 6 K C 2.178 178.777 176.600 -0.003 0.000 1.048 6 K CA 0.852 57.138 56.287 -0.002 0.000 0.930 6 K CB 0.011 32.511 32.500 -0.001 0.000 0.716 6 K HN 0.188 nan 8.250 nan 0.000 0.444 7 Q N 0.577 120.375 119.800 -0.003 0.000 1.993 7 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 7 Q C 2.129 178.125 176.000 -0.006 0.000 0.984 7 Q CA 1.479 57.280 55.803 -0.004 0.000 0.837 7 Q CB -0.255 28.481 28.738 -0.004 0.000 0.902 7 Q HN 0.321 nan 8.270 nan 0.000 0.423 8 R N 0.672 121.169 120.500 -0.005 0.000 2.127 8 R HA -0.123 4.217 4.340 0.000 0.000 0.238 8 R C 2.348 178.644 176.300 -0.007 0.000 1.134 8 R CA 1.216 57.313 56.100 -0.006 0.000 0.975 8 R CB -0.161 30.137 30.300 -0.004 0.000 0.865 8 R HN 0.180 nan 8.270 nan 0.000 0.447 9 K N 0.836 121.233 120.400 -0.005 0.000 1.973 9 K HA -0.132 4.188 4.320 0.000 0.000 0.210 9 K C 2.207 178.803 176.600 -0.007 0.000 1.045 9 K CA 1.907 58.191 56.287 -0.005 0.000 0.937 9 K CB -0.096 32.402 32.500 -0.003 0.000 0.721 9 K HN 0.153 nan 8.250 nan 0.000 0.438 10 S N 0.403 116.099 115.700 -0.007 0.000 2.440 10 S HA -0.239 4.231 4.470 0.000 0.000 0.240 10 S C 1.882 176.473 174.600 -0.016 0.000 1.014 10 S CA 1.351 59.545 58.200 -0.009 0.000 0.980 10 S CB -0.332 62.863 63.200 -0.008 0.000 0.775 10 S HN 0.406 nan 8.310 nan 0.000 0.499 11 Q N 0.586 120.376 119.800 -0.015 0.000 2.061 11 Q HA 0.163 4.503 4.340 0.000 0.000 0.195 11 Q C 2.583 178.570 176.000 -0.021 0.000 0.967 11 Q CA 0.762 56.553 55.803 -0.020 0.000 0.829 11 Q CB -0.126 28.602 28.738 -0.016 0.000 0.900 11 Q HN 0.511 nan 8.270 nan 0.000 0.450 12 R N 0.488 120.978 120.500 -0.016 0.000 2.152 12 R HA -0.047 4.293 4.340 0.000 0.000 0.232 12 R C 0.924 177.215 176.300 -0.015 0.000 1.117 12 R CA 0.998 57.089 56.100 -0.015 0.000 0.981 12 R CB 0.175 30.469 30.300 -0.010 0.000 0.870 12 R HN 0.091 nan 8.270 nan 0.000 0.451 13 R N -0.289 120.202 120.500 -0.014 0.000 2.633 13 R HA 0.293 4.633 4.340 0.000 0.000 0.348 13 R C -0.513 175.779 176.300 -0.013 0.000 1.100 13 R CA -0.312 55.781 56.100 -0.011 0.000 1.068 13 R CB 1.328 31.625 30.300 -0.005 0.000 1.351 13 R HN -0.007 nan 8.270 nan 0.000 0.575 14 A N 2.407 125.212 122.820 -0.026 0.000 2.425 14 A HA 0.371 4.691 4.320 0.000 0.000 0.249 14 A C -2.125 175.439 177.584 -0.034 0.000 1.084 14 A CA -1.228 50.785 52.037 -0.040 0.000 0.781 14 A CB 0.119 19.078 19.000 -0.068 0.000 1.019 14 A HN -0.004 nan 8.150 nan 0.000 0.490 15 P HA 0.122 nan 4.420 nan 0.000 0.270 15 P C 1.096 178.409 177.300 0.022 0.000 1.223 15 P CA -0.438 62.698 63.100 0.059 0.000 0.785 15 P CB 0.468 32.292 31.700 0.207 0.000 0.923 16 L N 1.367 122.625 121.223 0.059 0.000 1.997 16 L HA -0.289 4.051 4.340 0.000 0.000 0.216 16 L C 2.579 179.420 176.870 -0.049 0.000 1.074 16 L CA 1.885 56.718 54.840 -0.013 0.000 0.763 16 L CB -0.982 41.083 42.059 0.010 0.000 0.890 16 L HN 0.673 nan 8.230 nan 0.000 0.434 17 H N -0.459 118.601 119.070 -0.016 0.000 2.457 17 H HA -0.163 4.393 4.556 0.000 0.000 0.297 17 H C 1.486 176.887 175.328 0.122 0.000 1.092 17 H CA 1.488 57.603 56.048 0.111 0.000 1.309 17 H CB -0.447 29.382 29.762 0.112 0.000 1.382 17 H HN 0.511 nan 8.280 nan 0.000 0.535 18 E N 0.457 120.282 120.200 -0.626 0.000 2.489 18 E HA 0.068 4.418 4.350 0.000 0.000 0.193 18 E C 1.768 178.239 176.600 -0.214 0.000 1.057 18 E CA -0.232 55.889 56.400 -0.465 0.000 0.866 18 E CB 0.285 29.697 29.700 -0.480 0.000 0.916 18 E HN 0.469 nan 8.360 nan 0.000 0.500 19 R N -0.380 119.988 120.500 -0.221 0.000 2.276 19 R HA 0.048 4.388 4.340 0.000 0.000 0.196 19 R C 1.596 177.794 176.300 -0.169 0.000 0.961 19 R CA 0.140 56.130 56.100 -0.184 0.000 1.024 19 R CB 0.148 30.333 30.300 -0.191 0.000 0.940 19 R HN 0.256 nan 8.270 nan 0.000 0.480 20 H N 1.814 120.853 119.070 -0.051 0.000 2.387 20 H HA -0.136 4.420 4.556 0.000 0.000 0.299 20 H C 1.671 176.977 175.328 -0.036 0.000 1.099 20 H CA 1.545 57.573 56.048 -0.034 0.000 1.315 20 H CB 0.143 29.890 29.762 -0.025 0.000 1.380 20 H HN 0.275 nan 8.280 nan 0.000 0.513 21 K N 1.081 121.519 120.400 0.063 0.000 2.504 21 K HA -0.077 4.243 4.320 0.000 0.000 0.195 21 K C 1.289 177.891 176.600 0.002 0.000 1.036 21 K CA 0.906 57.207 56.287 0.024 0.000 0.984 21 K CB 0.042 32.544 32.500 0.002 0.000 0.788 21 K HN 0.300 nan 8.250 nan 0.000 0.488 22 Q N 1.049 120.842 119.800 -0.012 0.000 2.360 22 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 22 Q C 0.684 176.678 176.000 -0.009 0.000 0.915 22 Q CA 0.223 56.015 55.803 -0.018 0.000 0.943 22 Q CB 0.948 29.666 28.738 -0.033 0.000 1.064 22 Q HN 0.351 nan 8.270 nan 0.000 0.511 23 V N -2.965 116.951 119.914 0.003 0.000 3.078 23 V HA 0.343 4.463 4.120 0.000 0.000 0.344 23 V C 0.035 176.138 176.094 0.014 0.000 1.409 23 V CA -0.622 61.684 62.300 0.010 0.000 1.146 23 V CB -0.060 31.772 31.823 0.016 0.000 1.126 23 V HN 0.063 nan 8.190 nan 0.000 0.513 24 R N 1.630 122.137 120.500 0.011 0.000 2.441 24 R HA 0.824 5.164 4.340 0.000 0.000 0.284 24 R C -0.038 176.262 176.300 0.001 0.000 1.070 24 R CA 0.552 56.656 56.100 0.006 0.000 1.047 24 R CB 1.658 31.962 30.300 0.005 0.000 1.016 24 R HN 0.552 nan 8.270 nan 0.000 0.477 25 A N 1.586 124.404 122.820 -0.003 0.000 2.423 25 A HA 0.441 4.761 4.320 0.000 0.000 0.304 25 A C -0.360 177.222 177.584 -0.003 0.000 1.104 25 A CA -0.629 51.407 52.037 -0.002 0.000 0.757 25 A CB 1.911 20.910 19.000 -0.002 0.000 1.313 25 A HN 0.569 nan 8.150 nan 0.000 0.423 26 T N 0.880 115.435 114.554 0.001 0.000 2.898 26 T HA 0.482 4.832 4.350 0.000 0.000 0.301 26 T C 0.170 174.873 174.700 0.005 0.000 1.049 26 T CA 0.098 62.200 62.100 0.004 0.000 1.095 26 T CB -0.346 68.526 68.868 0.008 0.000 0.976 26 T HN 0.397 nan 8.240 nan 0.000 0.539 27 L N 2.608 123.837 121.223 0.009 0.000 2.431 27 L HA 0.459 4.799 4.340 0.000 0.000 0.260 27 L C 1.199 178.083 176.870 0.023 0.000 1.098 27 L CA -0.943 53.906 54.840 0.015 0.000 0.800 27 L CB 1.160 43.234 42.059 0.025 0.000 1.210 27 L HN 0.758 nan 8.230 nan 0.000 0.465 28 S N 0.017 115.735 115.700 0.030 0.000 2.626 28 S HA 0.286 4.756 4.470 0.000 0.000 0.257 28 S C 0.988 175.609 174.600 0.034 0.000 1.288 28 S CA -0.098 58.120 58.200 0.030 0.000 0.980 28 S CB 0.986 64.205 63.200 0.032 0.000 0.975 28 S HN 0.673 nan 8.310 nan 0.000 0.577 29 A N 0.594 123.431 122.820 0.029 0.000 1.873 29 A HA -0.071 4.249 4.320 0.000 0.000 0.215 29 A C 1.870 179.473 177.584 0.032 0.000 1.186 29 A CA 1.578 53.631 52.037 0.027 0.000 0.616 29 A CB -1.219 17.793 19.000 0.019 0.000 0.823 29 A HN 0.865 nan 8.150 nan 0.000 0.442 30 D N 0.276 120.696 120.400 0.034 0.000 2.108 30 D HA -0.165 4.475 4.640 0.000 0.000 0.190 30 D C 2.008 178.345 176.300 0.061 0.000 0.995 30 D CA 1.485 55.507 54.000 0.036 0.000 0.834 30 D CB -0.519 40.302 40.800 0.036 0.000 0.967 30 D HN 0.421 nan 8.370 nan 0.000 0.446 31 L N 0.567 121.848 121.223 0.097 0.000 2.043 31 L HA -0.194 4.146 4.340 0.000 0.000 0.212 31 L C 2.698 179.686 176.870 0.196 0.000 1.075 31 L CA 1.232 56.185 54.840 0.188 0.000 0.752 31 L CB -0.319 41.829 42.059 0.148 0.000 0.891 31 L HN -0.010 nan 8.230 nan 0.000 0.432 32 R N -0.322 120.243 120.500 0.109 0.000 2.105 32 R HA -0.221 4.119 4.340 0.000 0.000 0.239 32 R C 2.231 178.579 176.300 0.079 0.000 1.135 32 R CA 1.611 57.764 56.100 0.090 0.000 0.967 32 R CB -0.255 30.076 30.300 0.052 0.000 0.861 32 R HN 0.297 nan 8.270 nan 0.000 0.442 33 E N 1.291 121.521 120.200 0.051 0.000 2.028 33 E HA -0.222 4.128 4.350 0.000 0.000 0.191 33 E C 1.776 178.364 176.600 -0.020 0.000 0.988 33 E CA 1.639 58.048 56.400 0.015 0.000 0.799 33 E CB -0.090 29.612 29.700 0.003 0.000 0.755 33 E HN 0.316 nan 8.360 nan 0.000 0.447 34 E N -1.661 118.509 120.200 -0.049 0.000 2.265 34 E HA -0.203 4.147 4.350 0.000 0.000 0.196 34 E C 0.813 177.154 176.600 -0.432 0.000 0.996 34 E CA 1.119 57.373 56.400 -0.244 0.000 0.832 34 E CB -0.042 29.475 29.700 -0.305 0.000 0.756 34 E HN 0.476 nan 8.360 nan 0.000 0.491 35 Y N -1.695 118.605 120.300 -0.000 0.000 2.471 35 Y HA 0.317 4.867 4.550 0.000 0.000 0.249 35 Y C 1.201 177.101 175.900 -0.001 0.000 1.116 35 Y CA 0.109 58.209 58.100 -0.001 0.000 1.240 35 Y CB 1.600 40.059 38.460 -0.001 0.000 1.251 35 Y HN 0.122 nan 8.280 nan 0.000 0.527 36 G N 1.227 110.095 108.800 0.113 0.000 2.198 36 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 36 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 36 G C -0.189 174.752 174.900 0.069 0.000 1.042 36 G CA 0.191 45.332 45.100 0.069 0.000 0.791 36 G HN 0.400 nan 8.290 nan 0.000 0.502 37 Q N -2.104 117.746 119.800 0.083 0.000 2.458 37 Q HA 0.662 5.002 4.340 0.000 0.000 0.282 37 Q C 0.977 177.003 176.000 0.044 0.000 1.106 37 Q CA -0.994 54.841 55.803 0.054 0.000 0.814 37 Q CB 1.549 30.314 28.738 0.045 0.000 1.425 37 Q HN 0.165 nan 8.270 nan 0.000 0.437 38 R N 0.178 120.694 120.500 0.027 0.000 2.225 38 R HA 0.122 4.462 4.340 0.000 0.000 0.194 38 R C 0.103 176.412 176.300 0.015 0.000 0.957 38 R CA 0.734 56.847 56.100 0.022 0.000 1.042 38 R CB 0.548 30.857 30.300 0.016 0.000 1.004 38 R HN 0.731 nan 8.270 nan 0.000 0.509 39 N N -1.265 117.439 118.700 0.007 0.000 3.418 39 N HA 0.364 5.104 4.740 0.000 0.000 0.316 39 N C -1.615 173.883 175.510 -0.019 0.000 1.601 39 N CA -0.730 52.318 53.050 -0.004 0.000 0.805 39 N CB 2.054 40.540 38.487 -0.001 0.000 1.873 39 N HN -0.098 nan 8.380 nan 0.000 0.615 40 V N -0.450 119.449 119.914 -0.025 0.000 3.155 40 V HA 0.270 4.390 4.120 0.000 0.000 0.272 40 V C -1.295 174.782 176.094 -0.028 0.000 1.639 40 V CA -0.861 61.414 62.300 -0.041 0.000 1.006 40 V CB 2.238 34.014 31.823 -0.078 0.000 1.244 40 V HN 0.809 nan 8.190 nan 0.000 0.458 41 R N 3.676 124.160 120.500 -0.026 0.000 2.413 41 R HA 0.380 4.720 4.340 0.000 0.000 0.333 41 R C -0.602 175.693 176.300 -0.009 0.000 1.074 41 R CA -0.160 55.938 56.100 -0.003 0.000 0.982 41 R CB 0.234 30.542 30.300 0.012 0.000 0.981 41 R HN 0.677 nan 8.270 nan 0.000 0.452 42 V N 5.431 125.343 119.914 -0.003 0.000 2.625 42 V HA -0.129 3.991 4.120 0.000 0.000 0.305 42 V C 0.749 176.843 176.094 0.000 0.000 1.055 42 V CA 0.713 63.009 62.300 -0.006 0.000 1.209 42 V CB -0.046 31.777 31.823 0.000 0.000 0.877 42 V HN 0.797 nan 8.190 nan 0.000 0.489 43 N N 2.970 121.663 118.700 -0.011 0.000 2.417 43 N HA 0.435 5.175 4.740 0.000 0.000 0.300 43 N C 0.707 176.213 175.510 -0.007 0.000 1.102 43 N CA -0.184 52.862 53.050 -0.008 0.000 0.886 43 N CB 2.005 40.480 38.487 -0.020 0.000 1.203 43 N HN 0.743 nan 8.380 nan 0.000 0.496 44 A N 0.999 123.816 122.820 -0.005 0.000 2.207 44 A HA 0.068 4.388 4.320 0.000 0.000 0.205 44 A C 1.297 178.876 177.584 -0.008 0.000 1.310 44 A CA 1.157 53.189 52.037 -0.008 0.000 0.926 44 A CB -0.799 18.192 19.000 -0.015 0.000 0.778 44 A HN 0.770 nan 8.150 nan 0.000 0.497 45 G N -1.575 107.219 108.800 -0.009 0.000 2.663 45 G HA2 0.161 4.121 3.960 0.000 0.000 0.200 45 G HA3 0.161 4.121 3.960 0.000 0.000 0.200 45 G C -0.093 174.802 174.900 -0.008 0.000 1.114 45 G CA -0.087 45.008 45.100 -0.008 0.000 0.861 45 G HN 0.381 nan 8.290 nan 0.000 0.702 46 D N 1.522 121.915 120.400 -0.012 0.000 2.378 46 D HA 0.314 4.954 4.640 0.000 0.000 0.238 46 D C 0.106 176.402 176.300 -0.005 0.000 1.180 46 D CA 0.820 54.813 54.000 -0.013 0.000 0.895 46 D CB 0.983 41.772 40.800 -0.020 0.000 1.192 46 D HN -0.057 nan 8.370 nan 0.000 0.438 47 T N 0.395 114.947 114.554 -0.003 0.000 2.895 47 T HA 0.557 4.907 4.350 0.000 0.000 0.283 47 T C -0.149 174.553 174.700 0.002 0.000 1.014 47 T CA -0.584 61.517 62.100 0.002 0.000 1.037 47 T CB 1.707 70.579 68.868 0.007 0.000 1.006 47 T HN 0.041 nan 8.240 nan 0.000 0.468 48 V N 1.958 121.874 119.914 0.003 0.000 3.114 48 V HA 0.560 4.680 4.120 0.000 0.000 0.308 48 V C -1.308 174.791 176.094 0.008 0.000 1.168 48 V CA -1.022 61.280 62.300 0.004 0.000 1.015 48 V CB 2.492 34.314 31.823 -0.001 0.000 1.050 48 V HN 1.022 nan 8.190 nan 0.000 0.433 49 E N 2.186 122.393 120.200 0.012 0.000 2.210 49 E HA 0.675 5.025 4.350 0.000 0.000 0.266 49 E C -1.566 175.047 176.600 0.022 0.000 0.883 49 E CA -0.703 55.708 56.400 0.019 0.000 0.761 49 E CB 2.157 31.869 29.700 0.020 0.000 1.156 49 E HN 0.290 nan 8.360 nan 0.000 0.412 50 V N 5.054 124.988 119.914 0.033 0.000 2.508 50 V HA 0.043 4.163 4.120 0.000 0.000 0.281 50 V C 0.757 176.879 176.094 0.046 0.000 1.041 50 V CA -0.013 62.313 62.300 0.044 0.000 1.016 50 V CB 0.609 32.482 31.823 0.082 0.000 0.984 50 V HN 0.772 nan 8.190 nan 0.000 0.478 51 L N 4.861 126.107 121.223 0.037 0.000 2.766 51 L HA 0.356 4.696 4.340 0.000 0.000 0.242 51 L C 1.671 178.560 176.870 0.032 0.000 1.136 51 L CA 0.056 54.915 54.840 0.031 0.000 0.933 51 L CB 0.019 42.091 42.059 0.022 0.000 1.241 51 L HN 0.564 nan 8.230 nan 0.000 0.522 52 R N -0.545 119.980 120.500 0.042 0.000 2.773 52 R HA 0.240 4.580 4.340 0.000 0.000 0.196 52 R C 1.077 177.409 176.300 0.054 0.000 0.938 52 R CA 0.654 56.778 56.100 0.039 0.000 1.265 52 R CB -0.040 30.278 30.300 0.029 0.000 1.668 52 R HN 0.204 nan 8.270 nan 0.000 0.583 53 G N 1.186 110.040 108.800 0.089 0.000 2.379 53 G HA2 -0.131 3.829 3.960 0.000 0.000 0.287 53 G HA3 -0.131 3.829 3.960 0.000 0.000 0.287 53 G C 0.349 175.308 174.900 0.098 0.000 1.422 53 G CA 0.168 45.348 45.100 0.133 0.000 1.081 53 G HN 0.025 nan 8.290 nan 0.000 0.569 54 D N -0.967 119.492 120.400 0.098 0.000 2.349 54 D HA 0.072 4.712 4.640 0.000 0.000 0.215 54 D C 1.248 177.370 176.300 -0.297 0.000 1.016 54 D CA 0.379 54.300 54.000 -0.133 0.000 0.870 54 D CB 0.119 40.772 40.800 -0.244 0.000 0.917 54 D HN 0.215 nan 8.370 nan 0.000 0.524 55 F N 0.590 120.533 119.950 -0.011 0.000 2.647 55 F HA 0.348 4.875 4.527 0.000 0.000 0.300 55 F C 1.013 176.809 175.800 -0.007 0.000 1.106 55 F CA -0.721 57.273 58.000 -0.010 0.000 1.313 55 F CB -0.170 38.822 39.000 -0.013 0.000 1.007 55 F HN -0.239 nan 8.300 nan 0.000 0.536 56 A N 0.721 123.611 122.820 0.117 0.000 2.553 56 A HA 0.390 4.710 4.320 0.000 0.000 0.258 56 A C 1.422 179.039 177.584 0.055 0.000 1.069 56 A CA 1.041 53.123 52.037 0.074 0.000 0.767 56 A CB -0.907 18.117 19.000 0.040 0.000 0.997 56 A HN 1.016 nan 8.150 nan 0.000 0.512 57 G N 2.009 110.844 108.800 0.058 0.000 2.148 57 G HA2 -0.110 3.850 3.960 0.000 0.000 0.157 57 G HA3 -0.110 3.850 3.960 0.000 0.000 0.157 57 G C -0.296 174.636 174.900 0.052 0.000 1.012 57 G CA 0.129 45.255 45.100 0.043 0.000 0.677 57 G HN 0.809 nan 8.290 nan 0.000 0.506 58 E N 0.196 120.440 120.200 0.074 0.000 2.222 58 E HA 0.534 4.884 4.350 0.000 0.000 0.267 58 E C -0.447 176.184 176.600 0.051 0.000 0.884 58 E CA -0.656 55.788 56.400 0.074 0.000 0.764 58 E CB 1.744 31.518 29.700 0.123 0.000 1.169 58 E HN 0.411 nan 8.360 nan 0.000 0.413 59 E N 0.731 120.953 120.200 0.037 0.000 2.212 59 E HA 0.737 5.087 4.350 0.000 0.000 0.270 59 E C -0.293 176.318 176.600 0.019 0.000 0.956 59 E CA -0.915 55.499 56.400 0.024 0.000 0.825 59 E CB 2.091 31.803 29.700 0.021 0.000 1.167 59 E HN 0.582 nan 8.360 nan 0.000 0.400 60 G N 0.732 109.538 108.800 0.010 0.000 2.495 60 G HA2 0.165 4.125 3.960 0.000 0.000 0.294 60 G HA3 0.165 4.125 3.960 0.000 0.000 0.294 60 G C -1.630 173.271 174.900 0.003 0.000 1.397 60 G CA -0.768 44.336 45.100 0.006 0.000 0.790 60 G HN 0.455 nan 8.290 nan 0.000 0.486 61 E N -0.097 120.104 120.200 0.002 0.000 2.227 61 E HA 0.466 4.816 4.350 0.000 0.000 0.282 61 E C -0.161 176.441 176.600 0.003 0.000 1.015 61 E CA -0.578 55.824 56.400 0.002 0.000 0.823 61 E CB 1.516 31.218 29.700 0.003 0.000 1.081 61 E HN 0.227 nan 8.360 nan 0.000 0.396 62 V N 7.137 127.053 119.914 0.002 0.000 2.425 62 V HA -0.069 4.051 4.120 0.000 0.000 0.276 62 V C 1.150 177.249 176.094 0.009 0.000 1.017 62 V CA 0.135 62.439 62.300 0.008 0.000 1.062 62 V CB 0.193 32.018 31.823 0.005 0.000 0.997 62 V HN 0.745 nan 8.190 nan 0.000 0.476 63 I N 3.249 123.831 120.570 0.021 0.000 3.228 63 I HA 0.162 4.332 4.170 0.000 0.000 0.279 63 I C 0.841 176.942 176.117 -0.026 0.000 1.221 63 I CA 0.743 62.047 61.300 0.007 0.000 1.458 63 I CB -0.901 37.111 38.000 0.021 0.000 1.105 63 I HN 0.747 nan 8.210 nan 0.000 0.445 64 N N -0.266 118.417 118.700 -0.028 0.000 2.504 64 N HA 0.419 5.159 4.740 0.000 0.000 0.268 64 N C -1.650 173.826 175.510 -0.056 0.000 1.184 64 N CA -0.316 52.661 53.050 -0.120 0.000 0.875 64 N CB 2.340 40.594 38.487 -0.389 0.000 1.630 64 N HN -0.258 nan 8.380 nan 0.000 0.486 65 V N 2.088 121.967 119.914 -0.059 0.000 2.439 65 V HA 0.294 4.414 4.120 0.000 0.000 0.277 65 V C -1.091 174.986 176.094 -0.030 0.000 1.008 65 V CA -0.665 61.626 62.300 -0.014 0.000 0.846 65 V CB 0.999 32.824 31.823 0.003 0.000 1.031 65 V HN 0.769 nan 8.190 nan 0.000 0.441 66 D N 3.698 124.086 120.400 -0.020 0.000 2.347 66 D HA 0.360 5.000 4.640 0.000 0.000 0.235 66 D C 0.989 177.273 176.300 -0.026 0.000 1.149 66 D CA -0.184 53.799 54.000 -0.028 0.000 0.850 66 D CB 1.428 42.219 40.800 -0.015 0.000 1.061 66 D HN 0.387 nan 8.370 nan 0.000 0.487 67 L N 2.738 123.930 121.223 -0.050 0.000 2.201 67 L HA -0.054 4.286 4.340 0.000 0.000 0.212 67 L C 1.754 178.587 176.870 -0.063 0.000 1.105 67 L CA 0.565 55.357 54.840 -0.080 0.000 0.775 67 L CB -0.152 41.822 42.059 -0.141 0.000 0.913 67 L HN 0.504 nan 8.230 nan 0.000 0.440 68 D N 0.926 121.300 120.400 -0.044 0.000 2.084 68 D HA -0.174 4.466 4.640 0.000 0.000 0.194 68 D C 1.835 178.122 176.300 -0.022 0.000 0.990 68 D CA 1.429 55.409 54.000 -0.032 0.000 0.826 68 D CB 0.212 40.998 40.800 -0.023 0.000 0.971 68 D HN 0.209 nan 8.370 nan 0.000 0.453 69 K N -0.324 120.070 120.400 -0.011 0.000 2.374 69 K HA 0.387 4.707 4.320 0.000 0.000 0.196 69 K C 0.407 177.004 176.600 -0.005 0.000 1.023 69 K CA 0.476 56.761 56.287 -0.003 0.000 1.103 69 K CB 0.690 33.198 32.500 0.012 0.000 0.848 69 K HN 0.100 nan 8.250 nan 0.000 0.528 70 A N 0.953 123.765 122.820 -0.013 0.000 2.519 70 A HA -0.142 4.178 4.320 0.000 0.000 0.297 70 A C -0.109 177.475 177.584 0.000 0.000 1.472 70 A CA 0.550 52.578 52.037 -0.015 0.000 0.739 70 A CB -2.058 16.929 19.000 -0.022 0.000 1.096 70 A HN 0.077 nan 8.150 nan 0.000 0.414 71 V N 0.554 120.479 119.914 0.018 0.000 3.181 71 V HA 0.871 4.991 4.120 0.000 0.000 0.308 71 V C 0.263 176.402 176.094 0.075 0.000 1.214 71 V CA -0.268 62.052 62.300 0.033 0.000 1.053 71 V CB 2.294 34.138 31.823 0.035 0.000 1.069 71 V HN 1.158 nan 8.190 nan 0.000 0.441 72 I N -1.036 119.581 120.570 0.079 0.000 2.934 72 I HA 0.776 4.946 4.170 0.000 0.000 0.306 72 I C -1.389 174.835 176.117 0.178 0.000 1.110 72 I CA -0.734 60.647 61.300 0.136 0.000 1.019 72 I CB 2.605 40.636 38.000 0.051 0.000 1.227 72 I HN 0.586 nan 8.210 nan 0.000 0.434 73 H N 2.926 121.964 119.070 -0.052 0.000 2.539 73 H HA 0.701 5.257 4.556 0.000 0.000 0.332 73 H C -0.847 174.442 175.328 -0.066 0.000 1.031 73 H CA -0.663 55.345 56.048 -0.066 0.000 1.206 73 H CB 2.058 31.788 29.762 -0.052 0.000 1.446 73 H HN 0.427 nan 8.280 nan 0.000 0.496 74 V N 2.602 122.507 119.914 -0.015 0.000 2.555 74 V HA 0.129 4.249 4.120 0.000 0.000 0.302 74 V C 0.389 176.458 176.094 -0.041 0.000 1.038 74 V CA -1.084 61.198 62.300 -0.030 0.000 0.887 74 V CB 1.882 33.667 31.823 -0.063 0.000 0.991 74 V HN 0.783 nan 8.190 nan 0.000 0.434 75 E N 3.623 123.814 120.200 -0.015 0.000 2.694 75 E HA -0.073 4.277 4.350 0.000 0.000 0.250 75 E C 0.108 176.695 176.600 -0.021 0.000 0.963 75 E CA 0.779 57.173 56.400 -0.010 0.000 0.949 75 E CB 0.020 29.721 29.700 0.001 0.000 0.911 75 E HN 0.726 nan 8.360 nan 0.000 0.500 76 D N 1.194 121.582 120.400 -0.020 0.000 3.077 76 D HA -0.171 4.469 4.640 0.000 0.000 0.212 76 D C -0.402 175.870 176.300 -0.047 0.000 1.125 76 D CA 0.854 54.850 54.000 -0.007 0.000 0.970 76 D CB -1.359 39.458 40.800 0.027 0.000 1.110 76 D HN 0.158 nan 8.370 nan 0.000 0.419 77 V N -0.523 119.280 119.914 -0.184 0.000 0.000 77 V HA 0.977 5.097 4.120 0.000 0.000 0.000 77 V C 1.032 176.765 176.094 -0.602 0.000 0.000 77 V CA 0.536 62.517 62.300 -0.532 0.000 0.000 77 V CB 1.813 33.303 31.823 -0.553 0.000 0.000 77 V HN 0.541 nan 8.190 nan 0.000 0.000 78 T N -0.297 nan 114.554 nan 0.000 0.000 78 T HA 0.601 4.951 4.350 0.000 0.000 0.000 78 T C -1.298 173.464 174.700 0.104 0.000 0.000 78 T CA -0.633 61.436 62.100 -0.052 0.000 0.000 78 T CB 0.221 69.082 68.868 -0.012 0.000 0.000 78 T HN 0.414 nan 8.240 nan 0.000 0.000 79 L N 0.805 122.063 121.223 0.057 0.000 2.387 79 L HA 0.725 5.065 4.340 0.000 0.000 0.266 79 L C 0.340 177.240 176.870 0.050 0.000 1.059 79 L CA -0.876 54.013 54.840 0.082 0.000 0.801 79 L CB 1.748 43.841 42.059 0.057 0.000 1.223 79 L HN 0.895 nan 8.230 nan 0.000 0.456 80 E N 2.120 122.347 120.200 0.045 0.000 2.129 80 E HA 0.240 4.590 4.350 0.000 0.000 0.268 80 E C -0.922 175.692 176.600 0.023 0.000 0.900 80 E CA -0.695 55.724 56.400 0.031 0.000 0.755 80 E CB 1.021 30.738 29.700 0.029 0.000 1.117 80 E HN 0.345 nan 8.360 nan 0.000 0.410 81 K N 2.241 122.652 120.400 0.018 0.000 2.286 81 K HA 0.037 4.357 4.320 0.000 0.000 0.256 81 K C 1.033 177.640 176.600 0.013 0.000 0.999 81 K CA 0.201 56.496 56.287 0.015 0.000 0.908 81 K CB 0.585 33.093 32.500 0.013 0.000 0.981 81 K HN 0.571 nan 8.250 nan 0.000 0.500 82 T N 1.420 115.981 114.554 0.010 0.000 2.684 82 T HA -0.174 4.176 4.350 0.000 0.000 0.267 82 T C 1.232 175.937 174.700 0.008 0.000 1.036 82 T CA 2.009 64.114 62.100 0.009 0.000 1.148 82 T CB -0.364 68.508 68.868 0.007 0.000 0.863 82 T HN 0.737 nan 8.240 nan 0.000 0.436 83 D N 0.771 121.176 120.400 0.008 0.000 2.392 83 D HA 0.111 4.751 4.640 0.000 0.000 0.228 83 D C 1.566 177.871 176.300 0.008 0.000 1.003 83 D CA 1.012 55.016 54.000 0.007 0.000 0.917 83 D CB -0.711 40.093 40.800 0.007 0.000 0.890 83 D HN 0.572 nan 8.370 nan 0.000 0.532 84 G N 0.344 109.150 108.800 0.010 0.000 2.308 84 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 84 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 84 G C 0.118 175.026 174.900 0.013 0.000 1.032 84 G CA 0.116 45.222 45.100 0.011 0.000 0.623 84 G HN 0.665 nan 8.290 nan 0.000 0.506 85 E N 1.486 121.693 120.200 0.012 0.000 2.534 85 E HA 0.241 4.591 4.350 0.000 0.000 0.264 85 E C -0.043 176.567 176.600 0.016 0.000 0.981 85 E CA 0.476 56.884 56.400 0.013 0.000 0.948 85 E CB 0.243 29.950 29.700 0.012 0.000 0.934 85 E HN 0.465 nan 8.360 nan 0.000 0.459 86 E N 3.783 123.993 120.200 0.017 0.000 2.113 86 E HA 0.295 4.645 4.350 0.000 0.000 0.273 86 E C -0.849 175.762 176.600 0.017 0.000 0.924 86 E CA -0.852 55.560 56.400 0.020 0.000 0.764 86 E CB 1.282 30.995 29.700 0.022 0.000 1.104 86 E HN 0.423 nan 8.360 nan 0.000 0.406 87 V N 2.063 121.986 119.914 0.014 0.000 2.881 87 V HA 0.741 4.861 4.120 0.000 0.000 0.316 87 V C -2.581 173.502 176.094 -0.019 0.000 1.070 87 V CA -2.525 59.780 62.300 0.009 0.000 0.976 87 V CB 1.588 33.418 31.823 0.011 0.000 1.038 87 V HN 0.580 nan 8.190 nan 0.000 0.446 88 P HA 0.313 nan 4.420 nan 0.000 0.280 88 P C -1.113 176.040 177.300 -0.245 0.000 1.244 88 P CA -0.306 62.707 63.100 -0.146 0.000 0.784 88 P CB 1.183 32.816 31.700 -0.112 0.000 0.913 89 R N 5.061 125.389 120.500 -0.287 0.000 2.198 89 R HA 0.434 4.774 4.340 0.000 0.000 0.339 89 R C -2.531 173.552 176.300 -0.362 0.000 1.020 89 R CA -2.316 53.626 56.100 -0.265 0.000 0.864 89 R CB -0.583 29.587 30.300 -0.217 0.000 1.105 89 R HN 0.279 nan 8.270 nan 0.000 0.463 90 P HA 0.031 nan 4.420 nan 0.000 0.264 90 P C -0.925 176.268 177.300 -0.179 0.000 1.193 90 P CA 0.210 63.120 63.100 -0.317 0.000 0.763 90 P CB 0.578 32.157 31.700 -0.202 0.000 0.810 91 L N 2.207 123.345 121.223 -0.141 0.000 2.330 91 L HA 0.481 4.821 4.340 0.000 0.000 0.271 91 L C 0.423 177.269 176.870 -0.040 0.000 1.013 91 L CA -0.904 53.885 54.840 -0.086 0.000 0.816 91 L CB 1.506 43.509 42.059 -0.094 0.000 1.287 91 L HN 0.267 nan 8.230 nan 0.000 0.435 92 D N 0.475 120.861 120.400 -0.023 0.000 2.249 92 D HA 0.060 4.700 4.640 0.000 0.000 0.246 92 D C 1.160 177.456 176.300 -0.007 0.000 1.114 92 D CA -0.168 53.826 54.000 -0.011 0.000 0.854 92 D CB 1.979 42.776 40.800 -0.006 0.000 1.132 92 D HN 0.727 nan 8.370 nan 0.000 0.461 93 T N 0.421 114.973 114.554 -0.004 0.000 2.869 93 T HA -0.196 4.154 4.350 0.000 0.000 0.270 93 T C 1.787 176.487 174.700 0.000 0.000 1.082 93 T CA 1.414 63.513 62.100 -0.001 0.000 1.123 93 T CB -0.062 68.806 68.868 0.001 0.000 0.856 93 T HN 0.230 nan 8.240 nan 0.000 0.499 94 S N 1.646 117.346 115.700 0.001 0.000 2.442 94 S HA -0.051 4.419 4.470 0.000 0.000 0.236 94 S C 1.519 176.123 174.600 0.005 0.000 1.007 94 S CA 0.777 58.978 58.200 0.003 0.000 0.965 94 S CB -0.543 62.658 63.200 0.002 0.000 0.773 94 S HN 0.606 nan 8.310 nan 0.000 0.504 95 N N 0.576 119.280 118.700 0.006 0.000 2.235 95 N HA 0.244 4.984 4.740 0.000 0.000 0.209 95 N C -0.639 174.879 175.510 0.012 0.000 1.122 95 N CA 0.090 53.148 53.050 0.012 0.000 0.845 95 N CB 1.112 39.608 38.487 0.017 0.000 1.004 95 N HN 0.176 nan 8.380 nan 0.000 0.499 96 V N 0.362 120.281 119.914 0.007 0.000 3.001 96 V HA 0.477 4.597 4.120 0.000 0.000 0.314 96 V C -0.378 175.720 176.094 0.007 0.000 1.099 96 V CA -0.941 61.363 62.300 0.006 0.000 0.989 96 V CB 3.432 35.254 31.823 -0.001 0.000 1.040 96 V HN 0.018 nan 8.190 nan 0.000 0.434 97 R N 1.894 122.399 120.500 0.008 0.000 2.538 97 R HA 0.640 4.980 4.340 0.000 0.000 0.292 97 R C -1.785 174.519 176.300 0.006 0.000 1.008 97 R CA -0.444 55.661 56.100 0.008 0.000 0.896 97 R CB 2.029 32.336 30.300 0.012 0.000 1.187 97 R HN 0.510 nan 8.270 nan 0.000 0.440 98 V N 3.896 123.811 119.914 0.002 0.000 2.572 98 V HA 0.103 4.223 4.120 0.000 0.000 0.291 98 V C 1.346 177.445 176.094 0.008 0.000 1.039 98 V CA 0.333 62.633 62.300 -0.001 0.000 1.055 98 V CB 1.175 32.990 31.823 -0.014 0.000 0.969 98 V HN 1.022 nan 8.190 nan 0.000 0.482 99 T N -1.274 113.286 114.554 0.010 0.000 3.003 99 T HA 0.227 4.577 4.350 0.000 0.000 0.261 99 T C 0.142 174.855 174.700 0.022 0.000 1.003 99 T CA -0.028 62.083 62.100 0.018 0.000 0.917 99 T CB 0.347 69.225 68.868 0.017 0.000 1.084 99 T HN 0.634 nan 8.240 nan 0.000 0.522 100 D N 0.391 120.800 120.400 0.014 0.000 2.871 100 D HA 0.327 4.967 4.640 0.000 0.000 0.209 100 D C -1.200 175.101 176.300 0.000 0.000 1.292 100 D CA -0.397 53.613 54.000 0.017 0.000 0.869 100 D CB 1.976 42.786 40.800 0.017 0.000 1.663 100 D HN 0.191 nan 8.370 nan 0.000 0.557 101 L N 1.837 123.057 121.223 -0.005 0.000 2.360 101 L HA 0.406 4.746 4.340 0.000 0.000 0.271 101 L C 0.431 177.288 176.870 -0.021 0.000 1.057 101 L CA -0.731 54.086 54.840 -0.037 0.000 0.803 101 L CB 1.311 43.310 42.059 -0.100 0.000 1.207 101 L HN 0.310 nan 8.230 nan 0.000 0.445 102 D N 2.766 123.148 120.400 -0.030 0.000 2.454 102 D HA 0.242 4.882 4.640 0.000 0.000 0.225 102 D C -0.146 176.140 176.300 -0.025 0.000 1.081 102 D CA -0.268 53.721 54.000 -0.018 0.000 0.864 102 D CB 1.083 41.873 40.800 -0.015 0.000 1.040 102 D HN 0.390 nan 8.370 nan 0.000 0.517 103 L N 3.241 124.456 121.223 -0.012 0.000 2.912 103 L HA 0.252 4.592 4.340 0.000 0.000 0.240 103 L C 1.619 178.488 176.870 -0.002 0.000 1.262 103 L CA -0.257 54.577 54.840 -0.010 0.000 1.058 103 L CB 0.105 42.170 42.059 0.010 0.000 1.383 103 L HN 0.285 nan 8.230 nan 0.000 0.512 104 E N 0.564 120.762 120.200 -0.004 0.000 2.331 104 E HA -0.174 4.176 4.350 0.000 0.000 0.199 104 E C 0.278 176.876 176.600 -0.003 0.000 1.008 104 E CA 0.758 57.157 56.400 -0.002 0.000 0.843 104 E CB 0.158 29.856 29.700 -0.003 0.000 0.761 104 E HN 0.394 nan 8.360 nan 0.000 0.507 105 D N -0.156 120.239 120.400 -0.008 0.000 2.193 105 D HA 0.040 4.680 4.640 0.000 0.000 0.244 105 D C 0.472 176.768 176.300 -0.007 0.000 1.064 105 D CA -0.168 53.826 54.000 -0.010 0.000 0.845 105 D CB 1.145 41.935 40.800 -0.017 0.000 1.148 105 D HN -0.117 nan 8.370 nan 0.000 0.464 106 E N 2.445 122.643 120.200 -0.003 0.000 2.051 106 E HA -0.191 4.159 4.350 0.000 0.000 0.192 106 E C 1.415 178.013 176.600 -0.003 0.000 0.991 106 E CA 0.994 57.395 56.400 0.001 0.000 0.799 106 E CB 0.150 29.851 29.700 0.002 0.000 0.748 106 E HN 0.504 nan 8.360 nan 0.000 0.449 107 K N 0.778 121.172 120.400 -0.010 0.000 2.063 107 K HA -0.194 4.126 4.320 0.000 0.000 0.208 107 K C 2.325 178.912 176.600 -0.022 0.000 1.048 107 K CA 1.160 57.438 56.287 -0.015 0.000 0.928 107 K CB -0.206 32.281 32.500 -0.021 0.000 0.713 107 K HN 0.036 nan 8.250 nan 0.000 0.442 108 R N 1.526 122.008 120.500 -0.030 0.000 2.061 108 R HA -0.179 4.161 4.340 0.000 0.000 0.230 108 R C 2.293 178.571 176.300 -0.038 0.000 1.140 108 R CA 1.828 57.901 56.100 -0.045 0.000 0.940 108 R CB -0.164 30.102 30.300 -0.055 0.000 0.839 108 R HN 0.226 nan 8.270 nan 0.000 0.429 109 E N -0.187 120.002 120.200 -0.019 0.000 2.097 109 E HA -0.245 4.105 4.350 0.000 0.000 0.196 109 E C 1.750 178.375 176.600 0.043 0.000 1.000 109 E CA 1.569 57.978 56.400 0.016 0.000 0.804 109 E CB -0.155 29.568 29.700 0.037 0.000 0.740 109 E HN 0.496 nan 8.360 nan 0.000 0.454 110 A N 1.079 123.914 122.820 0.025 0.000 1.902 110 A HA -0.200 4.120 4.320 0.000 0.000 0.217 110 A C 2.204 179.803 177.584 0.026 0.000 1.181 110 A CA 1.564 53.618 52.037 0.028 0.000 0.623 110 A CB -0.539 18.469 19.000 0.013 0.000 0.818 110 A HN 0.210 nan 8.150 nan 0.000 0.443 111 R N -0.541 119.963 120.500 0.005 0.000 2.070 111 R HA -0.056 4.284 4.340 0.000 0.000 0.233 111 R C 2.120 178.425 176.300 0.009 0.000 1.137 111 R CA 1.543 57.641 56.100 -0.003 0.000 0.945 111 R CB -0.431 29.852 30.300 -0.028 0.000 0.845 111 R HN 0.544 nan 8.270 nan 0.000 0.430 112 L N 0.456 121.675 121.223 -0.006 0.000 2.012 112 L HA -0.208 4.132 4.340 0.000 0.000 0.210 112 L C 2.084 179.057 176.870 0.172 0.000 1.073 112 L CA 1.644 56.483 54.840 -0.002 0.000 0.748 112 L CB -0.383 41.555 42.059 -0.202 0.000 0.891 112 L HN 0.310 nan 8.230 nan 0.000 0.431 113 E N -0.315 120.005 120.200 0.200 0.000 2.418 113 E HA -0.056 4.294 4.350 0.000 0.000 0.197 113 E C 1.042 177.697 176.600 0.092 0.000 1.026 113 E CA 0.300 56.811 56.400 0.185 0.000 0.862 113 E CB 0.129 29.916 29.700 0.146 0.000 0.799 113 E HN 0.499 nan 8.360 nan 0.000 0.518 114 S N 0.645 116.385 115.700 0.067 0.000 2.624 114 S HA 0.057 4.527 4.470 0.000 0.000 0.263 114 S C 0.914 175.538 174.600 0.041 0.000 1.287 114 S CA -0.240 57.984 58.200 0.040 0.000 0.990 114 S CB 1.263 64.479 63.200 0.027 0.000 0.950 114 S HN 0.222 nan 8.310 nan 0.000 0.561 115 E N -0.805 119.412 120.200 0.028 0.000 2.421 115 E HA 0.150 4.500 4.350 0.000 0.000 0.209 115 E C 0.656 177.268 176.600 0.019 0.000 0.871 115 E CA 0.014 56.429 56.400 0.025 0.000 1.064 115 E CB -0.257 29.454 29.700 0.018 0.000 1.075 115 E HN 0.547 nan 8.360 nan 0.000 0.513 116 D N 0.634 121.044 120.400 0.016 0.000 2.323 116 D HA 0.002 4.642 4.640 0.000 0.000 0.209 116 D C -0.025 176.282 176.300 0.012 0.000 0.973 116 D CA 0.661 54.669 54.000 0.012 0.000 0.874 116 D CB 0.296 41.102 40.800 0.010 0.000 0.930 116 D HN 0.215 nan 8.370 nan 0.000 0.521 117 D N -0.368 120.040 120.400 0.013 0.000 2.525 117 D HA 0.333 4.973 4.640 0.000 0.000 0.249 117 D C -0.489 175.818 176.300 0.011 0.000 1.072 117 D CA -0.350 53.655 54.000 0.009 0.000 1.067 117 D CB 2.259 43.063 40.800 0.006 0.000 1.282 117 D HN -0.017 nan 8.370 nan 0.000 0.587 118 S N -0.940 114.761 115.700 0.003 0.000 2.607 118 S HA 0.881 5.351 4.470 0.000 0.000 0.273 118 S C -0.972 173.616 174.600 -0.020 0.000 1.148 118 S CA -0.741 57.458 58.200 -0.002 0.000 0.833 118 S CB 1.729 64.930 63.200 0.001 0.000 1.130 118 S HN 0.636 nan 8.310 nan 0.000 0.470 119 A N 0.000 122.799 122.820 -0.034 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 119 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486