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 1q82_1_U 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 1.572 121.971 120.400 -0.001 0.000 2.356 2 K HA 0.161 4.481 4.320 0.000 0.000 0.195 2 K C 0.071 176.670 176.600 -0.001 0.000 1.037 2 K CA -0.174 56.112 56.287 -0.001 0.000 1.014 2 K CB 0.054 32.554 32.500 -0.000 0.000 0.815 2 K HN 0.658 nan 8.250 nan 0.000 0.507 3 Q N 2.081 121.881 119.800 -0.001 0.000 2.281 3 Q HA 0.081 4.421 4.340 0.000 0.000 0.267 3 Q C -2.058 173.941 176.000 -0.002 0.000 1.053 3 Q CA -1.741 54.061 55.803 -0.001 0.000 0.905 3 Q CB 0.882 29.619 28.738 -0.001 0.000 1.195 3 Q HN -0.023 nan 8.270 nan 0.000 0.398 4 P HA -0.256 nan 4.420 nan 0.000 0.217 4 P C 0.432 177.730 177.300 -0.003 0.000 1.158 4 P CA 1.394 64.492 63.100 -0.002 0.000 0.887 4 P CB 0.296 31.995 31.700 -0.001 0.000 0.792 5 D N -0.847 119.551 120.400 -0.002 0.000 2.106 5 D HA -0.167 4.473 4.640 0.000 0.000 0.191 5 D C 1.857 178.155 176.300 -0.003 0.000 0.997 5 D CA 1.280 55.278 54.000 -0.003 0.000 0.834 5 D CB -0.463 40.336 40.800 -0.002 0.000 0.956 5 D HN 0.206 nan 8.370 nan 0.000 0.448 6 K N 0.066 120.464 120.400 -0.003 0.000 2.097 6 K HA -0.111 4.209 4.320 0.000 0.000 0.206 6 K C 2.192 178.789 176.600 -0.005 0.000 1.049 6 K CA 0.729 57.013 56.287 -0.004 0.000 0.933 6 K CB 0.008 32.506 32.500 -0.003 0.000 0.717 6 K HN 0.153 nan 8.250 nan 0.000 0.442 7 Q N 0.806 120.603 119.800 -0.005 0.000 2.002 7 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 7 Q C 2.153 178.149 176.000 -0.008 0.000 0.988 7 Q CA 1.600 57.399 55.803 -0.006 0.000 0.843 7 Q CB -0.254 28.481 28.738 -0.005 0.000 0.908 7 Q HN 0.326 nan 8.270 nan 0.000 0.420 8 R N 0.673 121.169 120.500 -0.007 0.000 2.091 8 R HA -0.158 4.182 4.340 0.000 0.000 0.238 8 R C 2.405 178.699 176.300 -0.009 0.000 1.136 8 R CA 1.548 57.644 56.100 -0.008 0.000 0.959 8 R CB -0.331 29.966 30.300 -0.006 0.000 0.856 8 R HN 0.209 nan 8.270 nan 0.000 0.437 9 K N 1.171 121.566 120.400 -0.008 0.000 2.009 9 K HA -0.172 4.149 4.320 0.000 0.000 0.210 9 K C 2.205 178.798 176.600 -0.012 0.000 1.049 9 K CA 2.172 58.454 56.287 -0.009 0.000 0.929 9 K CB -0.138 32.359 32.500 -0.006 0.000 0.714 9 K HN 0.202 nan 8.250 nan 0.000 0.440 10 S N 0.146 115.838 115.700 -0.012 0.000 2.419 10 S HA -0.189 4.281 4.470 0.000 0.000 0.233 10 S C 1.935 176.521 174.600 -0.023 0.000 1.016 10 S CA 1.142 59.332 58.200 -0.016 0.000 0.974 10 S CB -0.264 62.927 63.200 -0.014 0.000 0.786 10 S HN 0.448 nan 8.310 nan 0.000 0.492 11 Q N 0.400 120.187 119.800 -0.021 0.000 2.137 11 Q HA 0.155 4.495 4.340 0.000 0.000 0.198 11 Q C 2.462 178.445 176.000 -0.028 0.000 0.960 11 Q CA 0.738 56.525 55.803 -0.026 0.000 0.847 11 Q CB -0.062 28.663 28.738 -0.020 0.000 0.915 11 Q HN 0.535 nan 8.270 nan 0.000 0.448 12 R N 0.107 120.594 120.500 -0.022 0.000 2.161 12 R HA 0.064 4.404 4.340 0.000 0.000 0.213 12 R C 1.266 177.552 176.300 -0.022 0.000 1.055 12 R CA 0.622 56.709 56.100 -0.021 0.000 0.996 12 R CB 0.356 30.647 30.300 -0.015 0.000 0.901 12 R HN 0.048 nan 8.270 nan 0.000 0.456 13 R N -0.306 120.181 120.500 -0.021 0.000 2.432 13 R HA 0.281 4.621 4.340 0.000 0.000 0.260 13 R C -0.132 176.153 176.300 -0.025 0.000 0.935 13 R CA -0.203 55.886 56.100 -0.019 0.000 1.080 13 R CB 1.153 31.446 30.300 -0.012 0.000 1.155 13 R HN -0.019 nan 8.270 nan 0.000 0.531 14 A N 3.104 125.901 122.820 -0.039 0.000 2.520 14 A HA 0.212 4.532 4.320 0.000 0.000 0.245 14 A C -2.061 175.487 177.584 -0.060 0.000 1.072 14 A CA -0.945 51.057 52.037 -0.058 0.000 0.761 14 A CB -0.068 18.882 19.000 -0.084 0.000 1.004 14 A HN -0.038 nan 8.150 nan 0.000 0.499 15 P HA 0.012 nan 4.420 nan 0.000 0.270 15 P C 1.179 178.462 177.300 -0.030 0.000 1.221 15 P CA -0.325 62.783 63.100 0.013 0.000 0.788 15 P CB 0.394 32.168 31.700 0.124 0.000 0.904 16 L N 0.965 122.201 121.223 0.020 0.000 1.990 16 L HA -0.261 4.079 4.340 0.000 0.000 0.213 16 L C 2.499 179.308 176.870 -0.101 0.000 1.072 16 L CA 1.813 56.627 54.840 -0.043 0.000 0.755 16 L CB -0.998 41.056 42.059 -0.007 0.000 0.889 16 L HN 0.656 nan 8.230 nan 0.000 0.432 17 H N -0.564 118.469 119.070 -0.061 0.000 2.521 17 H HA -0.108 4.448 4.556 0.000 0.000 0.286 17 H C 1.313 176.673 175.328 0.053 0.000 1.034 17 H CA 1.092 57.161 56.048 0.036 0.000 1.278 17 H CB -0.273 29.550 29.762 0.103 0.000 1.386 17 H HN 0.505 nan 8.280 nan 0.000 0.567 18 E N 0.567 120.406 120.200 -0.602 0.000 2.479 18 E HA 0.091 4.441 4.350 0.000 0.000 0.193 18 E C 1.570 178.040 176.600 -0.216 0.000 1.049 18 E CA -0.246 55.886 56.400 -0.447 0.000 0.870 18 E CB 0.364 29.801 29.700 -0.440 0.000 0.944 18 E HN 0.488 nan 8.360 nan 0.000 0.492 19 R N -0.426 119.936 120.500 -0.229 0.000 2.290 19 R HA 0.082 4.422 4.340 0.000 0.000 0.197 19 R C 1.528 177.738 176.300 -0.150 0.000 0.913 19 R CA 0.074 56.067 56.100 -0.179 0.000 1.040 19 R CB 0.142 30.329 30.300 -0.188 0.000 0.992 19 R HN 0.241 nan 8.270 nan 0.000 0.500 20 H N 2.280 121.322 119.070 -0.048 0.000 2.390 20 H HA -0.139 4.417 4.556 0.000 0.000 0.298 20 H C 1.688 176.997 175.328 -0.032 0.000 1.106 20 H CA 1.605 57.635 56.048 -0.030 0.000 1.297 20 H CB 0.115 29.866 29.762 -0.018 0.000 1.375 20 H HN 0.279 nan 8.280 nan 0.000 0.509 21 K N 1.005 121.449 120.400 0.074 0.000 2.515 21 K HA -0.087 4.233 4.320 0.000 0.000 0.196 21 K C 1.482 178.087 176.600 0.007 0.000 1.038 21 K CA 0.959 57.264 56.287 0.031 0.000 0.967 21 K CB 0.017 32.522 32.500 0.009 0.000 0.780 21 K HN 0.335 nan 8.250 nan 0.000 0.483 22 Q N 1.012 120.807 119.800 -0.007 0.000 2.408 22 Q HA 0.023 4.363 4.340 0.000 0.000 0.205 22 Q C 0.878 176.874 176.000 -0.006 0.000 0.919 22 Q CA 0.514 56.309 55.803 -0.015 0.000 0.932 22 Q CB 0.833 29.552 28.738 -0.032 0.000 1.058 22 Q HN 0.338 nan 8.270 nan 0.000 0.517 23 V N -1.789 118.128 119.914 0.006 0.000 2.933 23 V HA 0.367 4.487 4.120 0.000 0.000 0.374 23 V C -0.026 176.078 176.094 0.017 0.000 1.321 23 V CA -0.545 61.762 62.300 0.011 0.000 1.290 23 V CB -0.329 31.503 31.823 0.015 0.000 1.346 23 V HN 0.057 nan 8.190 nan 0.000 0.560 24 R N 1.249 121.757 120.500 0.013 0.000 2.500 24 R HA 0.890 5.230 4.340 0.000 0.000 0.277 24 R C -0.164 176.140 176.300 0.006 0.000 1.026 24 R CA 0.286 56.392 56.100 0.010 0.000 1.058 24 R CB 1.890 32.196 30.300 0.009 0.000 1.078 24 R HN 0.582 nan 8.270 nan 0.000 0.509 25 A N 0.884 123.707 122.820 0.004 0.000 2.515 25 A HA 0.391 4.711 4.320 0.000 0.000 0.298 25 A C -0.473 177.115 177.584 0.006 0.000 1.059 25 A CA -0.626 51.414 52.037 0.005 0.000 0.698 25 A CB 1.856 20.859 19.000 0.005 0.000 1.289 25 A HN 0.566 nan 8.150 nan 0.000 0.404 26 T N 0.968 115.528 114.554 0.010 0.000 2.903 26 T HA 0.409 4.759 4.350 0.000 0.000 0.314 26 T C -0.032 174.677 174.700 0.016 0.000 1.078 26 T CA 0.402 62.510 62.100 0.013 0.000 1.114 26 T CB -0.371 68.505 68.868 0.014 0.000 0.987 26 T HN 0.404 nan 8.240 nan 0.000 0.548 27 L N 3.350 124.586 121.223 0.022 0.000 2.334 27 L HA 0.419 4.759 4.340 0.000 0.000 0.275 27 L C 1.010 177.900 176.870 0.033 0.000 1.036 27 L CA -0.978 53.880 54.840 0.030 0.000 0.807 27 L CB 1.772 43.858 42.059 0.045 0.000 1.231 27 L HN 0.808 nan 8.230 nan 0.000 0.438 28 S N 1.372 117.093 115.700 0.036 0.000 2.572 28 S HA 0.077 4.548 4.470 0.000 0.000 0.267 28 S C 1.224 175.844 174.600 0.034 0.000 1.361 28 S CA 0.008 58.228 58.200 0.032 0.000 1.009 28 S CB 1.075 64.294 63.200 0.033 0.000 0.888 28 S HN 0.736 nan 8.310 nan 0.000 0.553 29 A N 1.472 124.308 122.820 0.026 0.000 1.892 29 A HA -0.159 4.161 4.320 0.000 0.000 0.218 29 A C 1.915 179.513 177.584 0.023 0.000 1.188 29 A CA 1.893 53.943 52.037 0.022 0.000 0.631 29 A CB -1.211 17.798 19.000 0.015 0.000 0.822 29 A HN 0.923 nan 8.150 nan 0.000 0.447 30 D N 0.098 120.512 120.400 0.023 0.000 2.092 30 D HA -0.160 4.480 4.640 0.000 0.000 0.193 30 D C 2.021 178.339 176.300 0.031 0.000 0.994 30 D CA 1.446 55.457 54.000 0.019 0.000 0.828 30 D CB -0.486 40.325 40.800 0.019 0.000 0.963 30 D HN 0.462 nan 8.370 nan 0.000 0.450 31 L N 0.572 121.836 121.223 0.067 0.000 2.042 31 L HA -0.176 4.164 4.340 0.000 0.000 0.210 31 L C 2.713 179.671 176.870 0.147 0.000 1.076 31 L CA 1.204 56.129 54.840 0.141 0.000 0.749 31 L CB -0.321 41.829 42.059 0.151 0.000 0.893 31 L HN -0.024 nan 8.230 nan 0.000 0.432 32 R N -0.217 120.337 120.500 0.090 0.000 2.091 32 R HA -0.230 4.110 4.340 0.000 0.000 0.238 32 R C 2.227 178.557 176.300 0.050 0.000 1.136 32 R CA 1.643 57.789 56.100 0.076 0.000 0.959 32 R CB -0.302 30.026 30.300 0.047 0.000 0.856 32 R HN 0.275 nan 8.270 nan 0.000 0.437 33 E N 1.160 121.372 120.200 0.020 0.000 2.072 33 E HA -0.198 4.152 4.350 0.000 0.000 0.191 33 E C 1.769 178.336 176.600 -0.055 0.000 0.985 33 E CA 1.458 57.851 56.400 -0.012 0.000 0.801 33 E CB -0.006 29.684 29.700 -0.017 0.000 0.750 33 E HN 0.293 nan 8.360 nan 0.000 0.452 34 E N -1.471 118.669 120.200 -0.100 0.000 2.072 34 E HA -0.170 4.180 4.350 0.000 0.000 0.191 34 E C 0.926 177.250 176.600 -0.461 0.000 0.985 34 E CA 1.115 57.332 56.400 -0.304 0.000 0.801 34 E CB -0.011 29.437 29.700 -0.419 0.000 0.750 34 E HN 0.441 nan 8.360 nan 0.000 0.452 35 Y N -1.353 118.947 120.300 -0.000 0.000 2.481 35 Y HA 0.303 4.853 4.550 0.000 0.000 0.247 35 Y C 1.005 176.904 175.900 -0.001 0.000 1.151 35 Y CA 0.134 58.233 58.100 -0.001 0.000 1.238 35 Y CB 1.430 39.889 38.460 -0.002 0.000 1.179 35 Y HN 0.094 nan 8.280 nan 0.000 0.524 36 G N 1.511 110.368 108.800 0.096 0.000 2.338 36 G HA2 -0.262 3.698 3.960 0.000 0.000 0.296 36 G HA3 -0.262 3.698 3.960 0.000 0.000 0.296 36 G C -0.274 174.668 174.900 0.069 0.000 1.040 36 G CA 0.215 45.352 45.100 0.063 0.000 1.004 36 G HN 0.423 nan 8.290 nan 0.000 0.509 37 Q N -2.124 117.725 119.800 0.081 0.000 2.456 37 Q HA 0.565 4.905 4.340 0.000 0.000 0.283 37 Q C 0.963 176.992 176.000 0.048 0.000 1.084 37 Q CA -1.010 54.827 55.803 0.057 0.000 0.801 37 Q CB 1.569 30.339 28.738 0.054 0.000 1.434 37 Q HN 0.207 nan 8.270 nan 0.000 0.419 38 R N 0.527 121.045 120.500 0.031 0.000 2.156 38 R HA 0.098 4.438 4.340 0.000 0.000 0.207 38 R C 0.166 176.480 176.300 0.023 0.000 1.040 38 R CA 0.923 57.039 56.100 0.026 0.000 1.013 38 R CB 0.509 30.821 30.300 0.019 0.000 0.931 38 R HN 0.698 nan 8.270 nan 0.000 0.465 39 N N -1.195 117.514 118.700 0.016 0.000 3.157 39 N HA 0.343 5.083 4.740 0.000 0.000 0.291 39 N C -1.670 173.838 175.510 -0.004 0.000 1.515 39 N CA -0.787 52.268 53.050 0.008 0.000 0.807 39 N CB 2.142 40.634 38.487 0.007 0.000 1.672 39 N HN -0.090 nan 8.380 nan 0.000 0.592 40 V N -0.621 119.285 119.914 -0.012 0.000 3.216 40 V HA 0.399 4.519 4.120 0.000 0.000 0.302 40 V C -1.137 174.944 176.094 -0.021 0.000 1.286 40 V CA -0.961 61.321 62.300 -0.031 0.000 1.048 40 V CB 2.475 34.264 31.823 -0.058 0.000 1.081 40 V HN 0.803 nan 8.190 nan 0.000 0.442 41 R N 3.153 123.638 120.500 -0.025 0.000 2.248 41 R HA 0.452 4.792 4.340 0.000 0.000 0.337 41 R C -0.870 175.425 176.300 -0.008 0.000 1.085 41 R CA -0.297 55.800 56.100 -0.004 0.000 0.934 41 R CB 0.589 30.890 30.300 0.002 0.000 1.034 41 R HN 0.648 nan 8.270 nan 0.000 0.465 42 V N 5.430 125.344 119.914 0.000 0.000 2.584 42 V HA -0.095 4.025 4.120 0.000 0.000 0.303 42 V C 0.689 176.783 176.094 0.000 0.000 1.035 42 V CA 0.625 62.923 62.300 -0.003 0.000 1.172 42 V CB 0.043 31.867 31.823 0.002 0.000 0.896 42 V HN 0.825 nan 8.190 nan 0.000 0.486 43 N N 2.823 121.516 118.700 -0.010 0.000 2.404 43 N HA 0.470 5.210 4.740 0.000 0.000 0.297 43 N C 0.775 176.280 175.510 -0.008 0.000 1.163 43 N CA -0.210 52.835 53.050 -0.009 0.000 0.864 43 N CB 2.071 40.545 38.487 -0.022 0.000 1.247 43 N HN 0.692 nan 8.380 nan 0.000 0.510 44 A N 0.549 123.364 122.820 -0.009 0.000 2.277 44 A HA 0.043 4.363 4.320 0.000 0.000 0.208 44 A C 1.431 179.010 177.584 -0.008 0.000 1.202 44 A CA 1.284 53.315 52.037 -0.010 0.000 0.762 44 A CB -0.686 18.304 19.000 -0.016 0.000 0.770 44 A HN 0.761 nan 8.150 nan 0.000 0.487 45 G N -1.105 107.690 108.800 -0.009 0.000 2.781 45 G HA2 0.160 4.120 3.960 0.000 0.000 0.208 45 G HA3 0.160 4.120 3.960 0.000 0.000 0.208 45 G C 0.001 174.898 174.900 -0.006 0.000 1.099 45 G CA -0.012 45.084 45.100 -0.008 0.000 0.776 45 G HN 0.420 nan 8.290 nan 0.000 0.532 46 D N 1.007 121.401 120.400 -0.009 0.000 2.361 46 D HA 0.323 4.963 4.640 0.000 0.000 0.239 46 D C 0.039 176.340 176.300 0.001 0.000 1.200 46 D CA 0.614 54.611 54.000 -0.006 0.000 0.915 46 D CB 0.777 41.570 40.800 -0.011 0.000 1.170 46 D HN -0.123 nan 8.370 nan 0.000 0.444 47 T N 0.184 114.741 114.554 0.005 0.000 2.895 47 T HA 0.560 4.910 4.350 0.000 0.000 0.283 47 T C -0.419 174.287 174.700 0.009 0.000 1.014 47 T CA -0.546 61.559 62.100 0.009 0.000 1.037 47 T CB 1.531 70.406 68.868 0.012 0.000 1.006 47 T HN 0.056 nan 8.240 nan 0.000 0.468 48 V N 2.368 122.289 119.914 0.011 0.000 3.087 48 V HA 0.495 4.615 4.120 0.000 0.000 0.306 48 V C -1.403 174.700 176.094 0.015 0.000 1.187 48 V CA -1.002 61.305 62.300 0.011 0.000 0.999 48 V CB 2.500 34.327 31.823 0.006 0.000 1.049 48 V HN 1.011 nan 8.190 nan 0.000 0.431 49 E N 3.117 123.328 120.200 0.018 0.000 2.187 49 E HA 0.658 5.008 4.350 0.000 0.000 0.268 49 E C -1.312 175.304 176.600 0.027 0.000 0.896 49 E CA -0.765 55.650 56.400 0.025 0.000 0.766 49 E CB 2.078 31.793 29.700 0.025 0.000 1.142 49 E HN 0.301 nan 8.360 nan 0.000 0.408 50 V N 5.313 125.250 119.914 0.039 0.000 2.421 50 V HA -0.008 4.112 4.120 0.000 0.000 0.271 50 V C 0.888 177.012 176.094 0.050 0.000 1.031 50 V CA 0.096 62.425 62.300 0.048 0.000 1.032 50 V CB 0.059 31.934 31.823 0.086 0.000 1.009 50 V HN 0.793 nan 8.190 nan 0.000 0.477 51 L N 4.227 125.473 121.223 0.039 0.000 2.554 51 L HA 0.264 4.604 4.340 0.000 0.000 0.225 51 L C 1.976 178.867 176.870 0.035 0.000 1.104 51 L CA 0.235 55.095 54.840 0.033 0.000 0.866 51 L CB -0.098 41.975 42.059 0.025 0.000 1.047 51 L HN 0.544 nan 8.230 nan 0.000 0.468 52 R N -0.518 120.008 120.500 0.044 0.000 2.551 52 R HA 0.264 4.604 4.340 0.000 0.000 0.202 52 R C 1.112 177.446 176.300 0.057 0.000 0.861 52 R CA 0.693 56.819 56.100 0.042 0.000 1.018 52 R CB -0.220 30.099 30.300 0.031 0.000 1.435 52 R HN 0.197 nan 8.270 nan 0.000 0.659 53 G N 1.076 109.928 108.800 0.087 0.000 2.447 53 G HA2 -0.090 3.870 3.960 0.000 0.000 0.269 53 G HA3 -0.090 3.870 3.960 0.000 0.000 0.269 53 G C 0.285 175.257 174.900 0.121 0.000 1.455 53 G CA 0.040 45.214 45.100 0.123 0.000 1.061 53 G HN 0.018 nan 8.290 nan 0.000 0.545 54 D N -0.850 119.641 120.400 0.153 0.000 2.347 54 D HA 0.021 4.661 4.640 0.000 0.000 0.215 54 D C 1.624 177.827 176.300 -0.161 0.000 0.976 54 D CA 0.600 54.583 54.000 -0.029 0.000 0.884 54 D CB 0.022 40.753 40.800 -0.114 0.000 0.915 54 D HN 0.224 nan 8.370 nan 0.000 0.526 55 F N 0.654 120.599 119.950 -0.008 0.000 2.695 55 F HA 0.352 4.879 4.527 0.000 0.000 0.303 55 F C 1.218 177.016 175.800 -0.004 0.000 1.091 55 F CA -0.696 57.300 58.000 -0.007 0.000 1.300 55 F CB -0.431 38.563 39.000 -0.010 0.000 1.071 55 F HN -0.242 nan 8.300 nan 0.000 0.578 56 A N 0.430 123.335 122.820 0.142 0.000 2.603 56 A HA 0.339 4.659 4.320 0.000 0.000 0.235 56 A C 1.628 179.249 177.584 0.062 0.000 1.035 56 A CA 1.222 53.310 52.037 0.086 0.000 0.755 56 A CB -0.723 18.308 19.000 0.052 0.000 0.954 56 A HN 0.984 nan 8.150 nan 0.000 0.511 57 G N 1.380 110.213 108.800 0.055 0.000 2.345 57 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 57 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 57 G C 0.220 175.149 174.900 0.049 0.000 1.058 57 G CA 0.367 45.492 45.100 0.041 0.000 0.632 57 G HN 0.906 nan 8.290 nan 0.000 0.508 58 E N 1.233 121.478 120.200 0.076 0.000 2.390 58 E HA 0.519 4.869 4.350 0.000 0.000 0.261 58 E C -0.029 176.610 176.600 0.064 0.000 1.076 58 E CA 0.162 56.610 56.400 0.081 0.000 0.905 58 E CB 0.850 30.631 29.700 0.135 0.000 0.984 58 E HN 0.497 nan 8.360 nan 0.000 0.427 59 E N -0.284 119.946 120.200 0.050 0.000 2.299 59 E HA 0.667 5.017 4.350 0.000 0.000 0.265 59 E C -0.650 175.969 176.600 0.031 0.000 0.911 59 E CA -0.766 55.656 56.400 0.035 0.000 0.789 59 E CB 2.098 31.815 29.700 0.028 0.000 1.246 59 E HN 0.574 nan 8.360 nan 0.000 0.427 60 G N 0.963 109.776 108.800 0.021 0.000 2.368 60 G HA2 0.148 4.108 3.960 0.000 0.000 0.293 60 G HA3 0.148 4.108 3.960 0.000 0.000 0.293 60 G C -1.647 173.260 174.900 0.011 0.000 1.467 60 G CA -0.812 44.298 45.100 0.017 0.000 0.804 60 G HN 0.499 nan 8.290 nan 0.000 0.535 61 E N 0.061 120.268 120.200 0.011 0.000 2.283 61 E HA 0.461 4.811 4.350 0.000 0.000 0.278 61 E C -0.190 176.415 176.600 0.009 0.000 1.027 61 E CA -0.644 55.761 56.400 0.009 0.000 0.843 61 E CB 1.476 31.182 29.700 0.010 0.000 1.062 61 E HN 0.242 nan 8.360 nan 0.000 0.401 62 V N 6.986 126.904 119.914 0.008 0.000 2.425 62 V HA -0.061 4.059 4.120 0.000 0.000 0.276 62 V C 1.227 177.329 176.094 0.013 0.000 1.017 62 V CA -0.019 62.287 62.300 0.011 0.000 1.062 62 V CB 0.197 32.023 31.823 0.006 0.000 0.997 62 V HN 0.773 nan 8.190 nan 0.000 0.476 63 I N 3.301 123.888 120.570 0.028 0.000 2.716 63 I HA 0.110 4.280 4.170 0.000 0.000 0.259 63 I C 0.904 177.015 176.117 -0.009 0.000 1.172 63 I CA 0.905 62.219 61.300 0.023 0.000 1.478 63 I CB -0.855 37.176 38.000 0.052 0.000 1.104 63 I HN 0.745 nan 8.210 nan 0.000 0.439 64 N N -0.729 117.955 118.700 -0.026 0.000 2.745 64 N HA 0.425 5.165 4.740 0.000 0.000 0.256 64 N C -1.657 173.788 175.510 -0.109 0.000 1.268 64 N CA -0.292 52.684 53.050 -0.122 0.000 0.887 64 N CB 2.230 40.524 38.487 -0.321 0.000 1.575 64 N HN -0.267 nan 8.380 nan 0.000 0.496 65 V N 1.856 121.710 119.914 -0.100 0.000 2.482 65 V HA 0.377 4.497 4.120 0.000 0.000 0.295 65 V C -1.162 174.888 176.094 -0.074 0.000 1.026 65 V CA -0.804 61.460 62.300 -0.061 0.000 0.856 65 V CB 1.493 33.304 31.823 -0.019 0.000 1.001 65 V HN 0.689 nan 8.190 nan 0.000 0.424 66 D N 4.298 124.653 120.400 -0.074 0.000 2.373 66 D HA 0.353 4.993 4.640 0.000 0.000 0.227 66 D C 0.810 177.079 176.300 -0.052 0.000 1.091 66 D CA -0.303 53.656 54.000 -0.068 0.000 0.840 66 D CB 1.936 42.695 40.800 -0.068 0.000 1.060 66 D HN 0.417 nan 8.370 nan 0.000 0.502 67 L N 2.936 124.120 121.223 -0.066 0.000 2.109 67 L HA -0.084 4.256 4.340 0.000 0.000 0.207 67 L C 2.069 178.890 176.870 -0.080 0.000 1.086 67 L CA 0.638 55.421 54.840 -0.094 0.000 0.760 67 L CB -0.093 41.878 42.059 -0.147 0.000 0.910 67 L HN 0.514 nan 8.230 nan 0.000 0.437 68 D N 0.807 121.170 120.400 -0.061 0.000 2.078 68 D HA -0.191 4.449 4.640 0.000 0.000 0.193 68 D C 1.699 177.978 176.300 -0.036 0.000 0.990 68 D CA 1.322 55.294 54.000 -0.047 0.000 0.827 68 D CB 0.226 41.005 40.800 -0.036 0.000 0.975 68 D HN 0.223 nan 8.370 nan 0.000 0.451 69 K N 0.070 120.453 120.400 -0.027 0.000 2.444 69 K HA 0.249 4.569 4.320 0.000 0.000 0.193 69 K C 0.554 177.146 176.600 -0.015 0.000 1.024 69 K CA 0.415 56.693 56.287 -0.015 0.000 1.077 69 K CB 0.377 32.876 32.500 -0.001 0.000 0.833 69 K HN 0.170 nan 8.250 nan 0.000 0.517 70 A N 0.980 123.785 122.820 -0.026 0.000 2.415 70 A HA -0.157 4.163 4.320 0.000 0.000 0.292 70 A C -0.149 177.431 177.584 -0.006 0.000 1.452 70 A CA 0.566 52.589 52.037 -0.023 0.000 0.750 70 A CB -1.766 17.219 19.000 -0.025 0.000 1.099 70 A HN 0.088 nan 8.150 nan 0.000 0.391 71 V N 1.051 120.966 119.914 0.003 0.000 3.114 71 V HA 0.811 4.931 4.120 0.000 0.000 0.308 71 V C 0.119 176.241 176.094 0.047 0.000 1.168 71 V CA -0.145 62.171 62.300 0.027 0.000 1.015 71 V CB 2.384 34.234 31.823 0.045 0.000 1.050 71 V HN 1.103 nan 8.190 nan 0.000 0.433 72 I N -0.619 119.995 120.570 0.074 0.000 2.785 72 I HA 0.733 4.903 4.170 0.000 0.000 0.302 72 I C -1.272 174.974 176.117 0.214 0.000 1.069 72 I CA -0.726 60.636 61.300 0.103 0.000 1.045 72 I CB 2.461 40.485 38.000 0.040 0.000 1.236 72 I HN 0.556 nan 8.210 nan 0.000 0.429 73 H N 4.002 123.040 119.070 -0.053 0.000 2.519 73 H HA 0.645 5.201 4.556 0.000 0.000 0.316 73 H C -0.678 174.611 175.328 -0.065 0.000 1.065 73 H CA -0.719 55.289 56.048 -0.067 0.000 1.264 73 H CB 1.885 31.616 29.762 -0.051 0.000 1.413 73 H HN 0.419 nan 8.280 nan 0.000 0.465 74 V N 3.032 122.939 119.914 -0.011 0.000 2.513 74 V HA 0.122 4.242 4.120 0.000 0.000 0.299 74 V C 0.499 176.571 176.094 -0.036 0.000 1.035 74 V CA -1.074 61.212 62.300 -0.024 0.000 0.889 74 V CB 1.803 33.594 31.823 -0.053 0.000 0.988 74 V HN 0.774 nan 8.190 nan 0.000 0.440 75 E N 3.603 123.800 120.200 -0.005 0.000 2.465 75 E HA -0.029 4.321 4.350 0.000 0.000 0.260 75 E C 0.106 176.705 176.600 -0.001 0.000 0.980 75 E CA 0.489 56.889 56.400 0.001 0.000 0.927 75 E CB 0.204 29.912 29.700 0.012 0.000 0.934 75 E HN 0.763 nan 8.360 nan 0.000 0.459 76 D N 1.541 121.944 120.400 0.004 0.000 2.911 76 D HA -0.162 4.478 4.640 0.000 0.000 0.199 76 D C -0.618 175.711 176.300 0.047 0.000 1.041 76 D CA 0.950 54.969 54.000 0.033 0.000 1.013 76 D CB -1.044 39.786 40.800 0.050 0.000 1.093 76 D HN 0.245 nan 8.370 nan 0.000 0.431 77 V N 2.028 121.900 119.914 -0.071 0.000 2.299 77 V HA 0.442 4.562 4.120 0.000 0.000 0.255 77 V C 0.934 176.840 176.094 -0.313 0.000 1.100 77 V CA 0.692 62.805 62.300 -0.312 0.000 0.938 77 V CB 0.798 32.282 31.823 -0.565 0.000 1.139 77 V HN 0.326 nan 8.190 nan 0.000 0.490 78 T N 2.305 116.839 114.554 -0.033 0.000 2.804 78 T HA 0.817 5.167 4.350 0.000 0.000 0.290 78 T C -0.890 173.895 174.700 0.141 0.000 1.099 78 T CA -0.888 61.207 62.100 -0.007 0.000 1.011 78 T CB 1.982 70.858 68.868 0.012 0.000 1.291 78 T HN 0.177 nan 8.240 nan 0.000 0.523 79 L N 0.721 121.983 121.223 0.065 0.000 2.362 79 L HA 0.610 4.950 4.340 0.000 0.000 0.271 79 L C -0.468 176.428 176.870 0.044 0.000 1.002 79 L CA -1.064 53.823 54.840 0.079 0.000 0.818 79 L CB 2.156 44.246 42.059 0.051 0.000 1.298 79 L HN 0.836 nan 8.230 nan 0.000 0.420 80 E N 3.681 123.906 120.200 0.041 0.000 2.129 80 E HA 0.174 4.524 4.350 0.000 0.000 0.283 80 E C -0.712 175.899 176.600 0.018 0.000 1.080 80 E CA -0.177 56.238 56.400 0.025 0.000 0.867 80 E CB 0.625 30.337 29.700 0.021 0.000 1.056 80 E HN 0.266 nan 8.360 nan 0.000 0.404 81 K N 2.529 122.938 120.400 0.014 0.000 2.118 81 K HA 0.151 4.471 4.320 0.000 0.000 0.240 81 K C 1.024 177.630 176.600 0.009 0.000 1.035 81 K CA 0.004 56.297 56.287 0.011 0.000 0.899 81 K CB 0.628 33.133 32.500 0.009 0.000 1.085 81 K HN 0.546 nan 8.250 nan 0.000 0.498 82 T N 0.988 115.547 114.554 0.007 0.000 2.777 82 T HA -0.156 4.194 4.350 0.000 0.000 0.266 82 T C 1.223 175.927 174.700 0.006 0.000 1.040 82 T CA 1.947 64.050 62.100 0.006 0.000 1.141 82 T CB -0.393 68.478 68.868 0.005 0.000 0.868 82 T HN 0.723 nan 8.240 nan 0.000 0.444 83 D N 0.710 121.114 120.400 0.006 0.000 2.378 83 D HA 0.181 4.821 4.640 0.000 0.000 0.222 83 D C 1.544 177.848 176.300 0.006 0.000 0.980 83 D CA 0.943 54.946 54.000 0.006 0.000 0.907 83 D CB -0.572 40.231 40.800 0.006 0.000 0.899 83 D HN 0.520 nan 8.370 nan 0.000 0.527 84 G N -0.207 108.597 108.800 0.007 0.000 2.238 84 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 84 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 84 G C 0.091 174.997 174.900 0.010 0.000 0.996 84 G CA 0.013 45.118 45.100 0.008 0.000 0.632 84 G HN 0.590 nan 8.290 nan 0.000 0.503 85 E N 0.859 121.064 120.200 0.009 0.000 2.422 85 E HA 0.433 4.783 4.350 0.000 0.000 0.260 85 E C -0.167 176.440 176.600 0.012 0.000 1.108 85 E CA -0.012 56.395 56.400 0.010 0.000 0.943 85 E CB 0.364 30.070 29.700 0.010 0.000 0.961 85 E HN 0.360 nan 8.360 nan 0.000 0.443 86 E N 2.409 122.617 120.200 0.013 0.000 2.165 86 E HA 0.329 4.679 4.350 0.000 0.000 0.266 86 E C -1.324 175.280 176.600 0.007 0.000 0.889 86 E CA -0.849 55.559 56.400 0.014 0.000 0.756 86 E CB 1.429 31.141 29.700 0.018 0.000 1.131 86 E HN 0.369 nan 8.360 nan 0.000 0.411 87 V N 1.934 121.847 119.914 -0.002 0.000 2.769 87 V HA 0.713 4.833 4.120 0.000 0.000 0.312 87 V C -2.522 173.532 176.094 -0.066 0.000 1.061 87 V CA -2.642 59.646 62.300 -0.020 0.000 0.931 87 V CB 1.461 33.275 31.823 -0.015 0.000 1.010 87 V HN 0.572 nan 8.190 nan 0.000 0.433 88 P HA 0.199 nan 4.420 nan 0.000 0.271 88 P C -0.949 176.143 177.300 -0.346 0.000 1.216 88 P CA -0.157 62.763 63.100 -0.300 0.000 0.776 88 P CB 0.925 32.315 31.700 -0.517 0.000 0.881 89 R N 4.904 125.187 120.500 -0.361 0.000 2.233 89 R HA 0.424 4.764 4.340 0.000 0.000 0.334 89 R C -2.496 173.595 176.300 -0.348 0.000 1.037 89 R CA -2.768 53.150 56.100 -0.303 0.000 0.920 89 R CB -0.884 29.229 30.300 -0.312 0.000 1.137 89 R HN 0.287 nan 8.270 nan 0.000 0.492 90 P HA -0.051 nan 4.420 nan 0.000 0.264 90 P C -0.858 176.369 177.300 -0.122 0.000 1.173 90 P CA 0.421 63.423 63.100 -0.163 0.000 0.761 90 P CB 0.467 32.135 31.700 -0.053 0.000 0.794 91 L N 1.841 123.020 121.223 -0.074 0.000 2.388 91 L HA 0.414 4.754 4.340 0.000 0.000 0.264 91 L C 0.066 176.923 176.870 -0.020 0.000 0.998 91 L CA -0.891 53.912 54.840 -0.062 0.000 0.817 91 L CB 2.183 44.191 42.059 -0.085 0.000 1.338 91 L HN 0.284 nan 8.230 nan 0.000 0.414 92 D N 0.953 121.345 120.400 -0.013 0.000 2.295 92 D HA 0.051 4.691 4.640 0.000 0.000 0.248 92 D C 1.272 177.571 176.300 -0.001 0.000 1.154 92 D CA -0.070 53.928 54.000 -0.003 0.000 0.857 92 D CB 1.900 42.700 40.800 -0.001 0.000 1.117 92 D HN 0.749 nan 8.370 nan 0.000 0.468 93 T N 0.703 115.258 114.554 0.001 0.000 2.792 93 T HA -0.270 4.080 4.350 0.000 0.000 0.268 93 T C 1.813 176.516 174.700 0.004 0.000 1.059 93 T CA 1.808 63.910 62.100 0.003 0.000 1.136 93 T CB -0.205 68.666 68.868 0.004 0.000 0.846 93 T HN 0.271 nan 8.240 nan 0.000 0.489 94 S N 1.802 117.505 115.700 0.004 0.000 2.440 94 S HA -0.084 4.386 4.470 0.000 0.000 0.238 94 S C 1.424 176.029 174.600 0.009 0.000 1.010 94 S CA 0.975 59.179 58.200 0.006 0.000 0.972 94 S CB -0.649 62.554 63.200 0.005 0.000 0.774 94 S HN 0.657 nan 8.310 nan 0.000 0.501 95 N N 0.695 119.400 118.700 0.009 0.000 2.251 95 N HA 0.255 4.995 4.740 0.000 0.000 0.217 95 N C -0.763 174.756 175.510 0.015 0.000 1.124 95 N CA 0.073 53.131 53.050 0.014 0.000 0.843 95 N CB 1.109 39.607 38.487 0.018 0.000 1.024 95 N HN 0.184 nan 8.380 nan 0.000 0.501 96 V N 0.402 120.323 119.914 0.011 0.000 3.001 96 V HA 0.469 4.589 4.120 0.000 0.000 0.314 96 V C -0.385 175.716 176.094 0.012 0.000 1.099 96 V CA -0.956 61.350 62.300 0.011 0.000 0.989 96 V CB 3.461 35.286 31.823 0.004 0.000 1.040 96 V HN 0.051 nan 8.190 nan 0.000 0.434 97 R N 2.248 122.757 120.500 0.013 0.000 2.575 97 R HA 0.677 5.017 4.340 0.000 0.000 0.293 97 R C -1.869 174.440 176.300 0.014 0.000 0.983 97 R CA -0.444 55.664 56.100 0.014 0.000 0.887 97 R CB 2.068 32.378 30.300 0.017 0.000 1.184 97 R HN 0.498 nan 8.270 nan 0.000 0.445 98 V N 4.126 124.047 119.914 0.013 0.000 2.488 98 V HA 0.115 4.235 4.120 0.000 0.000 0.277 98 V C 1.329 177.434 176.094 0.019 0.000 1.046 98 V CA 0.299 62.606 62.300 0.011 0.000 0.986 98 V CB 1.222 33.047 31.823 0.004 0.000 0.989 98 V HN 1.036 nan 8.190 nan 0.000 0.475 99 T N -0.742 113.824 114.554 0.020 0.000 2.971 99 T HA 0.190 4.540 4.350 0.000 0.000 0.252 99 T C 0.234 174.953 174.700 0.031 0.000 1.022 99 T CA 0.019 62.135 62.100 0.026 0.000 0.980 99 T CB 0.423 69.305 68.868 0.023 0.000 1.044 99 T HN 0.596 nan 8.240 nan 0.000 0.501 100 D N 0.264 120.679 120.400 0.025 0.000 2.947 100 D HA 0.433 5.073 4.640 0.000 0.000 0.224 100 D C -1.395 174.913 176.300 0.013 0.000 1.230 100 D CA -0.496 53.520 54.000 0.027 0.000 0.871 100 D CB 2.369 43.182 40.800 0.022 0.000 1.671 100 D HN 0.206 nan 8.370 nan 0.000 0.507 101 L N 2.046 123.276 121.223 0.012 0.000 2.334 101 L HA 0.354 4.694 4.340 0.000 0.000 0.276 101 L C 0.137 176.998 176.870 -0.015 0.000 1.014 101 L CA -0.885 53.944 54.840 -0.019 0.000 0.815 101 L CB 1.857 43.878 42.059 -0.063 0.000 1.268 101 L HN 0.306 nan 8.230 nan 0.000 0.428 102 D N 3.673 124.058 120.400 -0.025 0.000 2.347 102 D HA 0.231 4.871 4.640 0.000 0.000 0.235 102 D C -0.100 176.182 176.300 -0.031 0.000 1.149 102 D CA -0.097 53.892 54.000 -0.018 0.000 0.850 102 D CB 1.133 41.924 40.800 -0.016 0.000 1.061 102 D HN 0.409 nan 8.370 nan 0.000 0.487 103 L N 3.611 124.821 121.223 -0.021 0.000 3.062 103 L HA 0.224 4.564 4.340 0.000 0.000 0.255 103 L C 1.514 178.375 176.870 -0.014 0.000 1.274 103 L CA -0.202 54.622 54.840 -0.027 0.000 1.047 103 L CB 0.250 42.299 42.059 -0.017 0.000 1.402 103 L HN 0.312 nan 8.230 nan 0.000 0.550 104 E N 0.145 120.337 120.200 -0.013 0.000 2.409 104 E HA -0.130 4.220 4.350 0.000 0.000 0.198 104 E C 0.354 176.947 176.600 -0.012 0.000 1.024 104 E CA 0.487 56.882 56.400 -0.009 0.000 0.861 104 E CB 0.223 29.919 29.700 -0.008 0.000 0.788 104 E HN 0.331 nan 8.360 nan 0.000 0.521 105 D N 0.481 120.869 120.400 -0.019 0.000 2.232 105 D HA 0.030 4.670 4.640 0.000 0.000 0.242 105 D C 0.501 176.789 176.300 -0.020 0.000 1.093 105 D CA -0.045 53.942 54.000 -0.022 0.000 0.845 105 D CB 1.118 41.899 40.800 -0.031 0.000 1.124 105 D HN -0.060 nan 8.370 nan 0.000 0.467 106 E N 2.633 122.825 120.200 -0.014 0.000 2.058 106 E HA -0.198 4.152 4.350 0.000 0.000 0.194 106 E C 1.521 178.112 176.600 -0.015 0.000 0.997 106 E CA 1.177 57.571 56.400 -0.009 0.000 0.801 106 E CB 0.273 29.970 29.700 -0.006 0.000 0.746 106 E HN 0.493 nan 8.360 nan 0.000 0.450 107 K N 0.702 121.090 120.400 -0.021 0.000 2.009 107 K HA -0.187 4.133 4.320 0.000 0.000 0.210 107 K C 2.337 178.914 176.600 -0.039 0.000 1.049 107 K CA 1.176 57.447 56.287 -0.027 0.000 0.929 107 K CB -0.228 32.253 32.500 -0.031 0.000 0.714 107 K HN 0.008 nan 8.250 nan 0.000 0.440 108 R N 1.556 122.026 120.500 -0.050 0.000 2.082 108 R HA -0.218 4.122 4.340 0.000 0.000 0.234 108 R C 2.305 178.557 176.300 -0.079 0.000 1.136 108 R CA 2.029 58.086 56.100 -0.072 0.000 0.935 108 R CB -0.199 30.053 30.300 -0.079 0.000 0.842 108 R HN 0.281 nan 8.270 nan 0.000 0.430 109 E N -0.334 119.828 120.200 -0.062 0.000 2.130 109 E HA -0.228 4.122 4.350 0.000 0.000 0.196 109 E C 1.730 178.326 176.600 -0.007 0.000 0.998 109 E CA 1.334 57.707 56.400 -0.045 0.000 0.806 109 E CB -0.109 29.589 29.700 -0.003 0.000 0.738 109 E HN 0.494 nan 8.360 nan 0.000 0.459 110 A N 1.230 124.046 122.820 -0.006 0.000 1.858 110 A HA -0.188 4.132 4.320 0.000 0.000 0.216 110 A C 2.204 179.791 177.584 0.005 0.000 1.190 110 A CA 1.583 53.625 52.037 0.008 0.000 0.617 110 A CB -0.536 18.464 19.000 -0.000 0.000 0.827 110 A HN 0.189 nan 8.150 nan 0.000 0.443 111 R N -0.847 119.642 120.500 -0.019 0.000 2.083 111 R HA -0.102 4.238 4.340 0.000 0.000 0.237 111 R C 2.182 178.471 176.300 -0.019 0.000 1.137 111 R CA 1.562 57.648 56.100 -0.023 0.000 0.951 111 R CB -0.552 29.720 30.300 -0.045 0.000 0.851 111 R HN 0.543 nan 8.270 nan 0.000 0.434 112 L N 0.492 121.680 121.223 -0.058 0.000 2.012 112 L HA -0.252 4.088 4.340 0.000 0.000 0.210 112 L C 2.268 179.212 176.870 0.123 0.000 1.073 112 L CA 1.661 56.447 54.840 -0.089 0.000 0.748 112 L CB -0.258 41.561 42.059 -0.400 0.000 0.891 112 L HN 0.289 nan 8.230 nan 0.000 0.431 113 E N -0.424 119.879 120.200 0.172 0.000 2.028 113 E HA -0.109 4.241 4.350 0.000 0.000 0.191 113 E C 1.101 177.765 176.600 0.107 0.000 0.988 113 E CA 0.753 57.278 56.400 0.208 0.000 0.799 113 E CB -0.009 29.788 29.700 0.161 0.000 0.755 113 E HN 0.491 nan 8.360 nan 0.000 0.447 114 S N 1.064 116.802 115.700 0.064 0.000 2.549 114 S HA -0.152 4.318 4.470 0.000 0.000 0.278 114 S C 0.786 175.411 174.600 0.042 0.000 1.344 114 S CA 0.524 58.748 58.200 0.040 0.000 1.025 114 S CB 0.638 63.852 63.200 0.024 0.000 0.851 114 S HN 0.406 nan 8.310 nan 0.000 0.530 115 E N -0.455 119.763 120.200 0.030 0.000 2.498 115 E HA 0.168 4.518 4.350 0.000 0.000 0.203 115 E C -0.155 176.457 176.600 0.020 0.000 1.013 115 E CA -0.220 56.197 56.400 0.028 0.000 0.927 115 E CB 0.118 29.831 29.700 0.021 0.000 1.012 115 E HN 0.646 nan 8.360 nan 0.000 0.482 116 D N 0.461 120.872 120.400 0.017 0.000 2.433 116 D HA 0.119 4.759 4.640 0.000 0.000 0.211 116 D C -0.427 175.880 176.300 0.011 0.000 1.114 116 D CA 0.229 54.237 54.000 0.012 0.000 0.837 116 D CB 0.655 41.461 40.800 0.010 0.000 0.984 116 D HN 0.140 nan 8.370 nan 0.000 0.505 117 D N 0.179 120.586 120.400 0.011 0.000 2.661 117 D HA 0.210 4.850 4.640 0.000 0.000 0.228 117 D C -1.019 175.283 176.300 0.004 0.000 1.210 117 D CA -0.330 53.673 54.000 0.005 0.000 0.826 117 D CB 2.483 43.283 40.800 0.000 0.000 1.542 117 D HN -0.091 nan 8.370 nan 0.000 0.447 118 S N 0.402 116.100 115.700 -0.003 0.000 2.536 118 S HA 0.916 5.386 4.470 0.000 0.000 0.298 118 S C -0.427 174.155 174.600 -0.030 0.000 1.083 118 S CA -0.694 57.500 58.200 -0.010 0.000 0.995 118 S CB 2.035 65.234 63.200 -0.003 0.000 1.058 118 S HN 0.580 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.790 122.820 -0.050 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 119 A CB 0.000 18.940 19.000 -0.101 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486