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 1vqo_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 -0.001 0.000 0.593 2 K N -0.287 120.112 120.400 -0.001 0.000 2.400 2 K HA 0.200 4.520 4.320 0.000 0.000 0.194 2 K C 0.088 176.687 176.600 -0.001 0.000 1.033 2 K CA -0.038 56.249 56.287 -0.001 0.000 1.021 2 K CB -0.201 32.299 32.500 -0.000 0.000 0.808 2 K HN 0.600 nan 8.250 nan 0.000 0.505 3 Q N 1.800 121.599 119.800 -0.001 0.000 2.307 3 Q HA 0.103 4.443 4.340 0.000 0.000 0.259 3 Q C -2.060 173.939 176.000 -0.002 0.000 0.998 3 Q CA -1.974 53.828 55.803 -0.002 0.000 0.923 3 Q CB 1.174 29.911 28.738 -0.001 0.000 1.196 3 Q HN -0.029 nan 8.270 nan 0.000 0.416 4 P HA -0.244 nan 4.420 nan 0.000 0.218 4 P C 0.308 177.606 177.300 -0.003 0.000 1.154 4 P CA 1.385 64.484 63.100 -0.003 0.000 0.872 4 P CB 0.335 32.034 31.700 -0.002 0.000 0.790 5 D N -0.914 119.484 120.400 -0.003 0.000 2.092 5 D HA -0.147 4.493 4.640 0.000 0.000 0.193 5 D C 1.888 178.185 176.300 -0.005 0.000 0.994 5 D CA 1.179 55.176 54.000 -0.004 0.000 0.828 5 D CB -0.436 40.363 40.800 -0.003 0.000 0.963 5 D HN 0.162 nan 8.370 nan 0.000 0.450 6 K N 0.141 120.539 120.400 -0.004 0.000 2.097 6 K HA -0.128 4.192 4.320 0.000 0.000 0.206 6 K C 2.145 178.741 176.600 -0.007 0.000 1.049 6 K CA 0.776 57.060 56.287 -0.005 0.000 0.933 6 K CB -0.020 32.477 32.500 -0.004 0.000 0.717 6 K HN 0.184 nan 8.250 nan 0.000 0.442 7 Q N 0.689 120.485 119.800 -0.006 0.000 2.020 7 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 7 Q C 2.127 178.121 176.000 -0.010 0.000 0.982 7 Q CA 1.491 57.289 55.803 -0.008 0.000 0.838 7 Q CB -0.223 28.511 28.738 -0.006 0.000 0.899 7 Q HN 0.317 nan 8.270 nan 0.000 0.423 8 R N 0.531 121.026 120.500 -0.008 0.000 2.096 8 R HA -0.108 4.232 4.340 0.000 0.000 0.235 8 R C 2.372 178.665 176.300 -0.012 0.000 1.127 8 R CA 1.154 57.248 56.100 -0.010 0.000 0.968 8 R CB -0.178 30.118 30.300 -0.008 0.000 0.861 8 R HN 0.170 nan 8.270 nan 0.000 0.440 9 K N 0.813 121.206 120.400 -0.011 0.000 2.002 9 K HA -0.152 4.168 4.320 0.000 0.000 0.209 9 K C 2.221 178.812 176.600 -0.015 0.000 1.048 9 K CA 1.987 58.267 56.287 -0.011 0.000 0.930 9 K CB -0.080 32.415 32.500 -0.009 0.000 0.714 9 K HN 0.184 nan 8.250 nan 0.000 0.438 10 S N 0.277 115.968 115.700 -0.015 0.000 2.419 10 S HA -0.206 4.264 4.470 0.000 0.000 0.235 10 S C 1.885 176.468 174.600 -0.028 0.000 1.019 10 S CA 1.177 59.365 58.200 -0.020 0.000 0.982 10 S CB -0.230 62.959 63.200 -0.017 0.000 0.789 10 S HN 0.391 nan 8.310 nan 0.000 0.490 11 Q N 0.633 120.417 119.800 -0.025 0.000 2.089 11 Q HA 0.168 4.508 4.340 0.000 0.000 0.195 11 Q C 2.574 178.554 176.000 -0.033 0.000 0.963 11 Q CA 0.813 56.597 55.803 -0.031 0.000 0.834 11 Q CB -0.086 28.638 28.738 -0.024 0.000 0.906 11 Q HN 0.527 nan 8.270 nan 0.000 0.452 12 R N 0.289 120.773 120.500 -0.026 0.000 2.189 12 R HA -0.016 4.324 4.340 0.000 0.000 0.223 12 R C 1.491 177.774 176.300 -0.028 0.000 1.092 12 R CA 0.847 56.932 56.100 -0.025 0.000 0.989 12 R CB 0.123 30.412 30.300 -0.018 0.000 0.876 12 R HN 0.113 nan 8.270 nan 0.000 0.457 13 R N -0.049 120.434 120.500 -0.028 0.000 2.397 13 R HA 0.256 4.596 4.340 0.000 0.000 0.241 13 R C 0.062 176.341 176.300 -0.036 0.000 0.914 13 R CA -0.180 55.904 56.100 -0.027 0.000 1.071 13 R CB 0.924 31.213 30.300 -0.019 0.000 1.116 13 R HN -0.009 nan 8.270 nan 0.000 0.524 14 A N 3.115 125.905 122.820 -0.051 0.000 2.546 14 A HA 0.195 4.515 4.320 0.000 0.000 0.243 14 A C -2.080 175.452 177.584 -0.086 0.000 1.063 14 A CA -0.876 51.116 52.037 -0.076 0.000 0.757 14 A CB -0.097 18.844 19.000 -0.100 0.000 0.991 14 A HN -0.045 nan 8.150 nan 0.000 0.503 15 P HA 0.070 nan 4.420 nan 0.000 0.269 15 P C 1.142 178.385 177.300 -0.096 0.000 1.217 15 P CA -0.383 62.693 63.100 -0.039 0.000 0.783 15 P CB 0.411 32.145 31.700 0.056 0.000 0.898 16 L N 1.279 122.478 121.223 -0.040 0.000 2.021 16 L HA -0.291 4.049 4.340 0.000 0.000 0.215 16 L C 2.565 179.332 176.870 -0.172 0.000 1.074 16 L CA 1.888 56.670 54.840 -0.097 0.000 0.760 16 L CB -1.036 40.996 42.059 -0.045 0.000 0.889 16 L HN 0.675 nan 8.230 nan 0.000 0.433 17 H N -0.266 118.749 119.070 -0.092 0.000 2.489 17 H HA -0.151 4.405 4.556 0.000 0.000 0.293 17 H C 1.390 176.724 175.328 0.010 0.000 1.066 17 H CA 1.438 57.479 56.048 -0.012 0.000 1.305 17 H CB -0.321 29.486 29.762 0.075 0.000 1.386 17 H HN 0.515 nan 8.280 nan 0.000 0.551 18 E N 0.521 120.340 120.200 -0.636 0.000 2.489 18 E HA 0.069 4.419 4.350 0.000 0.000 0.193 18 E C 1.756 178.222 176.600 -0.223 0.000 1.057 18 E CA -0.232 55.911 56.400 -0.427 0.000 0.866 18 E CB 0.295 29.726 29.700 -0.450 0.000 0.916 18 E HN 0.474 nan 8.360 nan 0.000 0.500 19 R N -0.338 120.007 120.500 -0.258 0.000 2.280 19 R HA 0.053 4.393 4.340 0.000 0.000 0.195 19 R C 1.570 177.768 176.300 -0.169 0.000 0.935 19 R CA 0.134 56.112 56.100 -0.203 0.000 1.033 19 R CB 0.167 30.342 30.300 -0.209 0.000 0.964 19 R HN 0.246 nan 8.270 nan 0.000 0.489 20 H N 1.808 120.851 119.070 -0.045 0.000 2.387 20 H HA -0.131 4.425 4.556 0.000 0.000 0.299 20 H C 1.691 177.000 175.328 -0.031 0.000 1.099 20 H CA 1.492 57.523 56.048 -0.029 0.000 1.315 20 H CB 0.114 29.866 29.762 -0.016 0.000 1.380 20 H HN 0.269 nan 8.280 nan 0.000 0.513 21 K N 1.107 121.552 120.400 0.075 0.000 2.515 21 K HA -0.092 4.228 4.320 0.000 0.000 0.196 21 K C 1.348 177.951 176.600 0.006 0.000 1.038 21 K CA 0.988 57.293 56.287 0.031 0.000 0.967 21 K CB 0.005 32.512 32.500 0.012 0.000 0.780 21 K HN 0.321 nan 8.250 nan 0.000 0.483 22 Q N 1.067 120.860 119.800 -0.010 0.000 2.360 22 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 22 Q C 0.798 176.792 176.000 -0.009 0.000 0.915 22 Q CA 0.410 56.202 55.803 -0.019 0.000 0.943 22 Q CB 0.866 29.581 28.738 -0.038 0.000 1.064 22 Q HN 0.351 nan 8.270 nan 0.000 0.511 23 V N -2.649 117.268 119.914 0.005 0.000 2.988 23 V HA 0.355 4.475 4.120 0.000 0.000 0.356 23 V C 0.053 176.155 176.094 0.013 0.000 1.380 23 V CA -0.596 61.709 62.300 0.009 0.000 1.184 23 V CB -0.124 31.707 31.823 0.013 0.000 1.204 23 V HN 0.052 nan 8.190 nan 0.000 0.530 24 R N 1.403 121.909 120.500 0.011 0.000 2.500 24 R HA 0.855 5.195 4.340 0.000 0.000 0.275 24 R C -0.088 176.213 176.300 0.003 0.000 1.051 24 R CA 0.491 56.595 56.100 0.007 0.000 1.088 24 R CB 1.677 31.981 30.300 0.007 0.000 1.063 24 R HN 0.574 nan 8.270 nan 0.000 0.511 25 A N 0.994 123.814 122.820 0.000 0.000 2.539 25 A HA 0.385 4.705 4.320 0.000 0.000 0.296 25 A C -0.480 177.106 177.584 0.002 0.000 1.073 25 A CA -0.634 51.405 52.037 0.002 0.000 0.700 25 A CB 1.879 20.880 19.000 0.002 0.000 1.296 25 A HN 0.567 nan 8.150 nan 0.000 0.405 26 T N 1.080 115.638 114.554 0.007 0.000 2.903 26 T HA 0.426 4.776 4.350 0.000 0.000 0.314 26 T C 0.031 174.738 174.700 0.012 0.000 1.078 26 T CA 0.356 62.462 62.100 0.010 0.000 1.114 26 T CB -0.431 68.444 68.868 0.012 0.000 0.987 26 T HN 0.401 nan 8.240 nan 0.000 0.548 27 L N 3.340 124.574 121.223 0.018 0.000 2.360 27 L HA 0.434 4.774 4.340 0.000 0.000 0.271 27 L C 1.074 177.963 176.870 0.031 0.000 1.057 27 L CA -0.964 53.892 54.840 0.025 0.000 0.803 27 L CB 1.611 43.692 42.059 0.038 0.000 1.207 27 L HN 0.786 nan 8.230 nan 0.000 0.445 28 S N 0.972 116.693 115.700 0.034 0.000 2.587 28 S HA 0.143 4.613 4.470 0.000 0.000 0.260 28 S C 1.159 175.780 174.600 0.035 0.000 1.353 28 S CA -0.046 58.173 58.200 0.032 0.000 0.995 28 S CB 1.101 64.321 63.200 0.033 0.000 0.912 28 S HN 0.721 nan 8.310 nan 0.000 0.568 29 A N 1.211 124.048 122.820 0.028 0.000 1.883 29 A HA -0.134 4.186 4.320 0.000 0.000 0.217 29 A C 1.872 179.473 177.584 0.027 0.000 1.186 29 A CA 1.883 53.935 52.037 0.025 0.000 0.624 29 A CB -1.260 17.751 19.000 0.017 0.000 0.822 29 A HN 0.898 nan 8.150 nan 0.000 0.444 30 D N 0.156 120.572 120.400 0.027 0.000 2.087 30 D HA -0.159 4.481 4.640 0.000 0.000 0.192 30 D C 1.988 178.312 176.300 0.041 0.000 0.993 30 D CA 1.397 55.411 54.000 0.025 0.000 0.828 30 D CB -0.550 40.265 40.800 0.024 0.000 0.968 30 D HN 0.444 nan 8.370 nan 0.000 0.448 31 L N 0.476 121.745 121.223 0.077 0.000 2.042 31 L HA -0.187 4.153 4.340 0.000 0.000 0.210 31 L C 2.676 179.644 176.870 0.163 0.000 1.076 31 L CA 1.191 56.125 54.840 0.157 0.000 0.749 31 L CB -0.314 41.840 42.059 0.158 0.000 0.893 31 L HN 0.006 nan 8.230 nan 0.000 0.432 32 R N -0.141 120.417 120.500 0.096 0.000 2.083 32 R HA -0.235 4.105 4.340 0.000 0.000 0.237 32 R C 2.269 178.605 176.300 0.060 0.000 1.137 32 R CA 1.797 57.945 56.100 0.079 0.000 0.951 32 R CB -0.334 29.994 30.300 0.048 0.000 0.851 32 R HN 0.271 nan 8.270 nan 0.000 0.434 33 E N 1.224 121.442 120.200 0.030 0.000 2.051 33 E HA -0.224 4.126 4.350 0.000 0.000 0.192 33 E C 1.765 178.342 176.600 -0.038 0.000 0.991 33 E CA 1.705 58.105 56.400 -0.001 0.000 0.799 33 E CB -0.098 29.596 29.700 -0.009 0.000 0.748 33 E HN 0.335 nan 8.360 nan 0.000 0.449 34 E N -1.429 118.729 120.200 -0.070 0.000 2.085 34 E HA -0.198 4.152 4.350 0.000 0.000 0.194 34 E C 0.896 177.252 176.600 -0.406 0.000 0.994 34 E CA 1.311 57.557 56.400 -0.256 0.000 0.801 34 E CB -0.112 29.394 29.700 -0.322 0.000 0.743 34 E HN 0.474 nan 8.360 nan 0.000 0.453 35 Y N -1.294 119.006 120.300 -0.000 0.000 2.531 35 Y HA 0.323 4.873 4.550 0.000 0.000 0.249 35 Y C 0.999 176.899 175.900 -0.001 0.000 1.168 35 Y CA 0.088 58.187 58.100 -0.001 0.000 1.226 35 Y CB 1.410 39.869 38.460 -0.002 0.000 1.177 35 Y HN 0.153 nan 8.280 nan 0.000 0.527 36 G N 1.366 110.226 108.800 0.099 0.000 2.305 36 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 36 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 36 G C -0.232 174.709 174.900 0.069 0.000 1.036 36 G CA 0.296 45.434 45.100 0.064 0.000 0.887 36 G HN 0.445 nan 8.290 nan 0.000 0.505 37 Q N -2.172 117.677 119.800 0.081 0.000 2.456 37 Q HA 0.597 4.937 4.340 0.000 0.000 0.283 37 Q C 0.920 176.948 176.000 0.047 0.000 1.084 37 Q CA -0.975 54.861 55.803 0.056 0.000 0.801 37 Q CB 1.511 30.280 28.738 0.051 0.000 1.434 37 Q HN 0.172 nan 8.270 nan 0.000 0.419 38 R N 0.657 121.175 120.500 0.030 0.000 2.189 38 R HA 0.093 4.433 4.340 0.000 0.000 0.203 38 R C 0.003 176.315 176.300 0.020 0.000 1.012 38 R CA 0.941 57.056 56.100 0.025 0.000 1.015 38 R CB 0.466 30.777 30.300 0.019 0.000 0.938 38 R HN 0.763 nan 8.270 nan 0.000 0.472 39 N N -1.413 117.295 118.700 0.014 0.000 3.039 39 N HA 0.322 5.062 4.740 0.000 0.000 0.257 39 N C -1.702 173.802 175.510 -0.010 0.000 1.497 39 N CA -0.845 52.208 53.050 0.004 0.000 0.861 39 N CB 2.062 40.551 38.487 0.004 0.000 1.479 39 N HN -0.099 nan 8.380 nan 0.000 0.547 40 V N -0.624 119.279 119.914 -0.019 0.000 3.232 40 V HA 0.428 4.548 4.120 0.000 0.000 0.303 40 V C -1.202 174.876 176.094 -0.027 0.000 1.311 40 V CA -0.931 61.346 62.300 -0.037 0.000 1.061 40 V CB 2.504 34.285 31.823 -0.070 0.000 1.085 40 V HN 0.785 nan 8.190 nan 0.000 0.447 41 R N 2.302 122.782 120.500 -0.033 0.000 2.220 41 R HA 0.496 4.836 4.340 0.000 0.000 0.340 41 R C -0.999 175.289 176.300 -0.020 0.000 1.076 41 R CA -0.309 55.782 56.100 -0.014 0.000 0.920 41 R CB 0.783 31.075 30.300 -0.014 0.000 1.062 41 R HN 0.617 nan 8.270 nan 0.000 0.469 42 V N 5.549 125.458 119.914 -0.008 0.000 2.557 42 V HA -0.071 4.050 4.120 0.000 0.000 0.301 42 V C 0.685 176.774 176.094 -0.008 0.000 1.026 42 V CA 0.625 62.919 62.300 -0.010 0.000 1.137 42 V CB 0.154 31.975 31.823 -0.003 0.000 0.917 42 V HN 0.842 nan 8.190 nan 0.000 0.484 43 N N 2.901 121.591 118.700 -0.017 0.000 2.459 43 N HA 0.487 5.227 4.740 0.000 0.000 0.288 43 N C 0.769 176.273 175.510 -0.011 0.000 1.186 43 N CA -0.307 52.734 53.050 -0.015 0.000 0.917 43 N CB 1.876 40.346 38.487 -0.027 0.000 1.219 43 N HN 0.681 nan 8.380 nan 0.000 0.525 44 A N 0.372 123.185 122.820 -0.010 0.000 2.263 44 A HA 0.065 4.385 4.320 0.000 0.000 0.205 44 A C 1.381 178.962 177.584 -0.006 0.000 1.226 44 A CA 1.125 53.156 52.037 -0.009 0.000 0.810 44 A CB -0.703 18.290 19.000 -0.012 0.000 0.784 44 A HN 0.782 nan 8.150 nan 0.000 0.486 45 G N -1.139 107.656 108.800 -0.009 0.000 2.739 45 G HA2 0.148 4.108 3.960 0.000 0.000 0.200 45 G HA3 0.148 4.108 3.960 0.000 0.000 0.200 45 G C 0.054 174.951 174.900 -0.005 0.000 1.069 45 G CA 0.009 45.105 45.100 -0.007 0.000 0.768 45 G HN 0.404 nan 8.290 nan 0.000 0.565 46 D N 1.199 121.594 120.400 -0.009 0.000 2.346 46 D HA 0.273 4.913 4.640 0.000 0.000 0.236 46 D C 0.117 176.417 176.300 0.001 0.000 1.259 46 D CA 0.784 54.779 54.000 -0.007 0.000 0.898 46 D CB 0.568 41.359 40.800 -0.014 0.000 1.178 46 D HN -0.039 nan 8.370 nan 0.000 0.457 47 T N 0.060 114.617 114.554 0.004 0.000 2.888 47 T HA 0.576 4.926 4.350 0.000 0.000 0.284 47 T C -0.298 174.408 174.700 0.009 0.000 1.017 47 T CA -0.619 61.487 62.100 0.009 0.000 1.022 47 T CB 1.752 70.627 68.868 0.013 0.000 1.013 47 T HN 0.057 nan 8.240 nan 0.000 0.465 48 V N 2.226 122.147 119.914 0.011 0.000 3.049 48 V HA 0.502 4.622 4.120 0.000 0.000 0.309 48 V C -1.266 174.838 176.094 0.018 0.000 1.148 48 V CA -1.048 61.259 62.300 0.012 0.000 0.990 48 V CB 2.481 34.309 31.823 0.008 0.000 1.039 48 V HN 1.020 nan 8.190 nan 0.000 0.430 49 E N 2.749 122.961 120.200 0.020 0.000 2.187 49 E HA 0.679 5.029 4.350 0.000 0.000 0.268 49 E C -1.392 175.226 176.600 0.030 0.000 0.896 49 E CA -0.769 55.647 56.400 0.027 0.000 0.766 49 E CB 2.135 31.851 29.700 0.026 0.000 1.142 49 E HN 0.284 nan 8.360 nan 0.000 0.408 50 V N 4.981 124.921 119.914 0.042 0.000 2.427 50 V HA 0.035 4.155 4.120 0.000 0.000 0.268 50 V C 0.779 176.904 176.094 0.051 0.000 1.046 50 V CA -0.118 62.212 62.300 0.051 0.000 0.970 50 V CB 0.383 32.258 31.823 0.087 0.000 1.001 50 V HN 0.773 nan 8.190 nan 0.000 0.476 51 L N 4.233 125.481 121.223 0.040 0.000 2.640 51 L HA 0.294 4.634 4.340 0.000 0.000 0.230 51 L C 1.878 178.770 176.870 0.036 0.000 1.123 51 L CA 0.142 55.003 54.840 0.034 0.000 0.900 51 L CB -0.096 41.978 42.059 0.025 0.000 1.146 51 L HN 0.564 nan 8.230 nan 0.000 0.484 52 R N -0.251 120.276 120.500 0.046 0.000 3.275 52 R HA 0.294 4.634 4.340 0.000 0.000 0.154 52 R C 1.216 177.551 176.300 0.058 0.000 0.843 52 R CA 0.741 56.867 56.100 0.044 0.000 1.027 52 R CB -0.758 29.562 30.300 0.034 0.000 1.423 52 R HN 0.170 nan 8.270 nan 0.000 0.530 53 G N 1.576 110.426 108.800 0.084 0.000 2.379 53 G HA2 -0.143 3.817 3.960 0.000 0.000 0.287 53 G HA3 -0.143 3.817 3.960 0.000 0.000 0.287 53 G C 0.328 175.298 174.900 0.116 0.000 1.422 53 G CA 0.222 45.390 45.100 0.113 0.000 1.081 53 G HN 0.150 nan 8.290 nan 0.000 0.569 54 D N -0.753 119.733 120.400 0.145 0.000 2.350 54 D HA -0.013 4.627 4.640 0.000 0.000 0.216 54 D C 1.462 177.669 176.300 -0.156 0.000 0.968 54 D CA 0.733 54.720 54.000 -0.022 0.000 0.894 54 D CB -0.023 40.719 40.800 -0.096 0.000 0.909 54 D HN 0.221 nan 8.370 nan 0.000 0.520 55 F N 0.502 120.449 119.950 -0.006 0.000 2.639 55 F HA 0.351 4.878 4.527 0.000 0.000 0.300 55 F C 1.016 176.814 175.800 -0.003 0.000 1.109 55 F CA -0.774 57.223 58.000 -0.005 0.000 1.335 55 F CB -0.317 38.678 39.000 -0.008 0.000 1.014 55 F HN -0.249 nan 8.300 nan 0.000 0.537 56 A N 0.209 123.105 122.820 0.127 0.000 2.511 56 A HA 0.430 4.750 4.320 0.000 0.000 0.242 56 A C 1.523 179.140 177.584 0.055 0.000 1.069 56 A CA 0.944 53.029 52.037 0.080 0.000 0.763 56 A CB -0.526 18.504 19.000 0.049 0.000 1.001 56 A HN 0.985 nan 8.150 nan 0.000 0.498 57 G N 1.471 110.302 108.800 0.052 0.000 2.213 57 G HA2 -0.165 3.795 3.960 0.000 0.000 0.226 57 G HA3 -0.165 3.795 3.960 0.000 0.000 0.226 57 G C 0.027 174.954 174.900 0.045 0.000 0.992 57 G CA 0.315 45.437 45.100 0.037 0.000 0.632 57 G HN 0.822 nan 8.290 nan 0.000 0.511 58 E N 0.691 120.934 120.200 0.072 0.000 2.242 58 E HA 0.581 4.931 4.350 0.000 0.000 0.275 58 E C -0.259 176.378 176.600 0.062 0.000 1.002 58 E CA -0.401 56.045 56.400 0.077 0.000 0.841 58 E CB 1.296 31.074 29.700 0.130 0.000 1.109 58 E HN 0.463 nan 8.360 nan 0.000 0.394 59 E N 0.197 120.426 120.200 0.048 0.000 2.299 59 E HA 0.708 5.058 4.350 0.000 0.000 0.265 59 E C -0.515 176.104 176.600 0.032 0.000 0.911 59 E CA -0.899 55.522 56.400 0.035 0.000 0.789 59 E CB 2.230 31.947 29.700 0.028 0.000 1.246 59 E HN 0.595 nan 8.360 nan 0.000 0.427 60 G N 0.762 109.576 108.800 0.023 0.000 2.356 60 G HA2 0.157 4.117 3.960 0.000 0.000 0.294 60 G HA3 0.157 4.117 3.960 0.000 0.000 0.294 60 G C -1.641 173.267 174.900 0.013 0.000 1.423 60 G CA -0.818 44.293 45.100 0.019 0.000 0.806 60 G HN 0.488 nan 8.290 nan 0.000 0.527 61 E N -0.225 119.982 120.200 0.012 0.000 2.301 61 E HA 0.477 4.827 4.350 0.000 0.000 0.275 61 E C -0.257 176.349 176.600 0.011 0.000 1.030 61 E CA -0.616 55.791 56.400 0.010 0.000 0.852 61 E CB 1.448 31.154 29.700 0.011 0.000 1.060 61 E HN 0.245 nan 8.360 nan 0.000 0.401 62 V N 6.794 126.714 119.914 0.009 0.000 2.415 62 V HA -0.012 4.108 4.120 0.000 0.000 0.267 62 V C 1.109 177.212 176.094 0.015 0.000 1.042 62 V CA -0.200 62.108 62.300 0.012 0.000 1.000 62 V CB 0.582 32.409 31.823 0.006 0.000 1.015 62 V HN 0.751 nan 8.190 nan 0.000 0.478 63 I N 3.223 123.812 120.570 0.031 0.000 3.030 63 I HA 0.148 4.318 4.170 0.000 0.000 0.270 63 I C 0.846 176.970 176.117 0.011 0.000 1.211 63 I CA 0.827 62.145 61.300 0.030 0.000 1.479 63 I CB -0.813 37.218 38.000 0.052 0.000 1.105 63 I HN 0.724 nan 8.210 nan 0.000 0.447 64 N N -0.577 118.123 118.700 0.001 0.000 2.598 64 N HA 0.454 5.194 4.740 0.000 0.000 0.263 64 N C -1.621 173.829 175.510 -0.100 0.000 1.254 64 N CA -0.296 52.702 53.050 -0.088 0.000 0.863 64 N CB 2.431 40.779 38.487 -0.232 0.000 1.586 64 N HN -0.267 nan 8.380 nan 0.000 0.491 65 V N 1.943 121.795 119.914 -0.104 0.000 2.462 65 V HA 0.320 4.440 4.120 0.000 0.000 0.288 65 V C -1.185 174.855 176.094 -0.089 0.000 1.020 65 V CA -0.749 61.507 62.300 -0.074 0.000 0.857 65 V CB 1.306 33.113 31.823 -0.026 0.000 1.013 65 V HN 0.700 nan 8.190 nan 0.000 0.431 66 D N 4.324 124.659 120.400 -0.108 0.000 2.359 66 D HA 0.336 4.976 4.640 0.000 0.000 0.230 66 D C 0.889 177.148 176.300 -0.068 0.000 1.118 66 D CA -0.180 53.762 54.000 -0.097 0.000 0.844 66 D CB 1.658 42.390 40.800 -0.113 0.000 1.059 66 D HN 0.413 nan 8.370 nan 0.000 0.493 67 L N 2.813 123.994 121.223 -0.070 0.000 2.217 67 L HA -0.063 4.277 4.340 0.000 0.000 0.211 67 L C 1.753 178.576 176.870 -0.079 0.000 1.107 67 L CA 0.568 55.356 54.840 -0.088 0.000 0.783 67 L CB -0.110 41.870 42.059 -0.132 0.000 0.919 67 L HN 0.414 nan 8.230 nan 0.000 0.442 68 D N 0.710 121.072 120.400 -0.064 0.000 2.097 68 D HA -0.199 4.441 4.640 0.000 0.000 0.195 68 D C 1.865 178.140 176.300 -0.042 0.000 0.989 68 D CA 1.475 55.445 54.000 -0.051 0.000 0.827 68 D CB 0.210 40.985 40.800 -0.041 0.000 0.966 68 D HN 0.112 nan 8.370 nan 0.000 0.456 69 K N -0.754 119.624 120.400 -0.038 0.000 2.358 69 K HA 0.431 4.751 4.320 0.000 0.000 0.197 69 K C 0.338 176.924 176.600 -0.024 0.000 1.025 69 K CA 0.473 56.745 56.287 -0.025 0.000 1.104 69 K CB 0.817 33.309 32.500 -0.013 0.000 0.855 69 K HN 0.132 nan 8.250 nan 0.000 0.531 70 A N 0.951 123.750 122.820 -0.035 0.000 2.687 70 A HA -0.148 4.172 4.320 0.000 0.000 0.299 70 A C -0.042 177.532 177.584 -0.016 0.000 1.497 70 A CA 0.636 52.655 52.037 -0.030 0.000 0.751 70 A CB -2.130 16.852 19.000 -0.030 0.000 1.048 70 A HN 0.083 nan 8.150 nan 0.000 0.464 71 V N -0.055 119.851 119.914 -0.012 0.000 3.160 71 V HA 0.863 4.983 4.120 0.000 0.000 0.310 71 V C 0.262 176.365 176.094 0.014 0.000 1.181 71 V CA -0.233 62.073 62.300 0.010 0.000 1.047 71 V CB 2.310 34.155 31.823 0.035 0.000 1.068 71 V HN 1.061 nan 8.190 nan 0.000 0.441 72 I N -1.009 119.592 120.570 0.052 0.000 2.730 72 I HA 0.723 4.893 4.170 0.000 0.000 0.298 72 I C -1.288 174.951 176.117 0.203 0.000 1.089 72 I CA -0.701 60.639 61.300 0.067 0.000 1.041 72 I CB 2.437 40.453 38.000 0.026 0.000 1.235 72 I HN 0.535 nan 8.210 nan 0.000 0.423 73 H N 3.962 123.002 119.070 -0.050 0.000 2.488 73 H HA 0.681 5.237 4.556 0.000 0.000 0.322 73 H C -0.759 174.534 175.328 -0.059 0.000 1.078 73 H CA -0.803 55.207 56.048 -0.063 0.000 1.260 73 H CB 2.033 31.766 29.762 -0.048 0.000 1.425 73 H HN 0.429 nan 8.280 nan 0.000 0.471 74 V N 3.032 122.947 119.914 0.001 0.000 2.540 74 V HA 0.113 4.233 4.120 0.000 0.000 0.302 74 V C 0.405 176.479 176.094 -0.034 0.000 1.035 74 V CA -1.095 61.194 62.300 -0.018 0.000 0.873 74 V CB 1.876 33.674 31.823 -0.043 0.000 0.992 74 V HN 0.776 nan 8.190 nan 0.000 0.428 75 E N 3.828 124.025 120.200 -0.005 0.000 2.608 75 E HA -0.079 4.271 4.350 0.000 0.000 0.259 75 E C 0.329 176.928 176.600 -0.001 0.000 0.951 75 E CA 0.903 57.303 56.400 -0.000 0.000 0.945 75 E CB 0.141 29.848 29.700 0.011 0.000 0.916 75 E HN 0.776 nan 8.360 nan 0.000 0.477 76 D N 1.399 121.800 120.400 0.002 0.000 2.653 76 D HA -0.178 4.462 4.640 0.000 0.000 0.184 76 D C -0.459 175.870 176.300 0.048 0.000 0.993 76 D CA 1.019 55.038 54.000 0.031 0.000 1.027 76 D CB -0.880 39.949 40.800 0.049 0.000 1.089 76 D HN 0.269 nan 8.370 nan 0.000 0.447 77 V N 2.419 122.298 119.914 -0.058 0.000 2.276 77 V HA 0.368 4.488 4.120 0.000 0.000 0.249 77 V C 0.959 176.861 176.094 -0.320 0.000 1.160 77 V CA 0.840 62.973 62.300 -0.278 0.000 1.042 77 V CB 0.668 32.215 31.823 -0.460 0.000 1.224 77 V HN 0.333 nan 8.190 nan 0.000 0.496 78 T N 2.388 116.900 114.554 -0.069 0.000 2.804 78 T HA 0.835 5.185 4.350 0.000 0.000 0.290 78 T C -0.885 173.883 174.700 0.112 0.000 1.099 78 T CA -0.895 61.181 62.100 -0.039 0.000 1.011 78 T CB 2.011 70.873 68.868 -0.010 0.000 1.291 78 T HN 0.171 nan 8.240 nan 0.000 0.523 79 L N 0.440 121.692 121.223 0.047 0.000 2.370 79 L HA 0.600 4.940 4.340 0.000 0.000 0.266 79 L C -0.411 176.482 176.870 0.037 0.000 1.002 79 L CA -0.944 53.940 54.840 0.073 0.000 0.818 79 L CB 2.310 44.398 42.059 0.048 0.000 1.325 79 L HN 0.869 nan 8.230 nan 0.000 0.418 80 E N 3.450 123.672 120.200 0.037 0.000 2.115 80 E HA 0.265 4.615 4.350 0.000 0.000 0.282 80 E C -0.632 175.977 176.600 0.015 0.000 0.987 80 E CA -0.593 55.820 56.400 0.022 0.000 0.797 80 E CB 0.948 30.660 29.700 0.020 0.000 1.086 80 E HN 0.371 nan 8.360 nan 0.000 0.397 81 K N 2.057 122.462 120.400 0.010 0.000 2.181 81 K HA 0.043 4.363 4.320 0.000 0.000 0.239 81 K C 1.123 177.727 176.600 0.007 0.000 1.073 81 K CA 0.271 56.562 56.287 0.007 0.000 0.839 81 K CB 0.277 32.780 32.500 0.005 0.000 1.116 81 K HN 0.520 nan 8.250 nan 0.000 0.518 82 T N 1.023 115.580 114.554 0.006 0.000 2.857 82 T HA -0.128 4.222 4.350 0.000 0.000 0.266 82 T C 1.103 175.805 174.700 0.005 0.000 1.048 82 T CA 1.782 63.885 62.100 0.005 0.000 1.139 82 T CB -0.368 68.503 68.868 0.004 0.000 0.874 82 T HN 0.694 nan 8.240 nan 0.000 0.455 83 D N 0.566 120.969 120.400 0.005 0.000 2.352 83 D HA 0.260 4.900 4.640 0.000 0.000 0.232 83 D C 1.516 177.819 176.300 0.005 0.000 1.055 83 D CA 0.661 54.663 54.000 0.004 0.000 0.891 83 D CB -0.656 40.147 40.800 0.004 0.000 0.897 83 D HN 0.434 nan 8.370 nan 0.000 0.529 84 G N 0.077 108.880 108.800 0.005 0.000 2.241 84 G HA2 -0.361 3.599 3.960 0.000 0.000 0.244 84 G HA3 -0.361 3.599 3.960 0.000 0.000 0.244 84 G C 0.164 175.068 174.900 0.007 0.000 0.998 84 G CA 0.150 45.254 45.100 0.006 0.000 0.621 84 G HN 0.651 nan 8.290 nan 0.000 0.519 85 E N 1.118 121.322 120.200 0.006 0.000 2.436 85 E HA 0.354 4.704 4.350 0.000 0.000 0.262 85 E C -0.065 176.539 176.600 0.006 0.000 1.063 85 E CA 0.132 56.535 56.400 0.006 0.000 0.944 85 E CB 0.304 30.007 29.700 0.005 0.000 0.950 85 E HN 0.437 nan 8.360 nan 0.000 0.444 86 E N 2.631 122.835 120.200 0.006 0.000 2.151 86 E HA 0.354 4.704 4.350 0.000 0.000 0.275 86 E C -1.157 175.439 176.600 -0.007 0.000 0.936 86 E CA -0.884 55.519 56.400 0.005 0.000 0.777 86 E CB 1.496 31.202 29.700 0.010 0.000 1.108 86 E HN 0.390 nan 8.360 nan 0.000 0.401 87 V N 1.704 121.607 119.914 -0.019 0.000 2.914 87 V HA 0.716 4.836 4.120 0.000 0.000 0.314 87 V C -2.641 173.391 176.094 -0.103 0.000 1.084 87 V CA -2.603 59.669 62.300 -0.047 0.000 0.963 87 V CB 1.578 33.378 31.823 -0.037 0.000 1.025 87 V HN 0.593 nan 8.190 nan 0.000 0.432 88 P HA 0.263 nan 4.420 nan 0.000 0.271 88 P C -1.004 176.069 177.300 -0.379 0.000 1.216 88 P CA -0.179 62.711 63.100 -0.349 0.000 0.776 88 P CB 0.926 32.260 31.700 -0.609 0.000 0.881 89 R N 4.405 124.682 120.500 -0.370 0.000 2.215 89 R HA 0.449 4.789 4.340 0.000 0.000 0.337 89 R C -2.519 173.587 176.300 -0.325 0.000 1.010 89 R CA -2.221 53.694 56.100 -0.308 0.000 0.871 89 R CB -0.427 29.665 30.300 -0.346 0.000 1.134 89 R HN 0.271 nan 8.270 nan 0.000 0.477 90 P HA -0.008 nan 4.420 nan 0.000 0.265 90 P C -0.961 176.294 177.300 -0.075 0.000 1.187 90 P CA 0.235 63.286 63.100 -0.081 0.000 0.766 90 P CB 0.552 32.270 31.700 0.030 0.000 0.820 91 L N 1.818 123.018 121.223 -0.037 0.000 2.354 91 L HA 0.443 4.783 4.340 0.000 0.000 0.269 91 L C 0.318 177.182 176.870 -0.009 0.000 1.005 91 L CA -0.920 53.896 54.840 -0.041 0.000 0.819 91 L CB 1.878 43.900 42.059 -0.062 0.000 1.311 91 L HN 0.303 nan 8.230 nan 0.000 0.423 92 D N 0.749 121.145 120.400 -0.006 0.000 2.308 92 D HA 0.037 4.678 4.640 0.000 0.000 0.251 92 D C 1.086 177.387 176.300 0.001 0.000 1.127 92 D CA -0.091 53.909 54.000 -0.000 0.000 0.876 92 D CB 2.017 42.818 40.800 0.002 0.000 1.176 92 D HN 0.752 nan 8.370 nan 0.000 0.446 93 T N -0.111 114.444 114.554 0.001 0.000 2.929 93 T HA -0.190 4.160 4.350 0.000 0.000 0.271 93 T C 1.757 176.460 174.700 0.004 0.000 1.085 93 T CA 1.337 63.439 62.100 0.002 0.000 1.125 93 T CB -0.236 68.634 68.868 0.003 0.000 0.874 93 T HN 0.324 nan 8.240 nan 0.000 0.494 94 S N 1.419 117.121 115.700 0.004 0.000 2.547 94 S HA 0.023 4.493 4.470 0.000 0.000 0.235 94 S C 1.519 176.125 174.600 0.009 0.000 0.980 94 S CA 0.222 58.426 58.200 0.006 0.000 0.941 94 S CB -0.515 62.688 63.200 0.005 0.000 0.763 94 S HN 0.487 nan 8.310 nan 0.000 0.532 95 N N 0.539 119.245 118.700 0.010 0.000 2.230 95 N HA 0.317 5.057 4.740 0.000 0.000 0.202 95 N C -0.485 175.035 175.510 0.017 0.000 1.119 95 N CA 0.089 53.148 53.050 0.016 0.000 0.851 95 N CB 1.085 39.583 38.487 0.019 0.000 0.990 95 N HN 0.257 nan 8.380 nan 0.000 0.497 96 V N 0.436 120.357 119.914 0.012 0.000 3.046 96 V HA 0.476 4.596 4.120 0.000 0.000 0.316 96 V C -0.239 175.863 176.094 0.012 0.000 1.104 96 V CA -0.903 61.404 62.300 0.013 0.000 1.006 96 V CB 3.220 35.047 31.823 0.007 0.000 1.058 96 V HN -0.007 nan 8.190 nan 0.000 0.440 97 R N 1.867 122.375 120.500 0.014 0.000 2.538 97 R HA 0.598 4.938 4.340 0.000 0.000 0.292 97 R C -1.844 174.464 176.300 0.013 0.000 1.008 97 R CA -0.456 55.652 56.100 0.014 0.000 0.896 97 R CB 1.981 32.291 30.300 0.017 0.000 1.187 97 R HN 0.508 nan 8.270 nan 0.000 0.440 98 V N 4.217 124.138 119.914 0.010 0.000 2.470 98 V HA 0.081 4.201 4.120 0.000 0.000 0.276 98 V C 1.416 177.520 176.094 0.017 0.000 1.040 98 V CA 0.391 62.696 62.300 0.009 0.000 1.008 98 V CB 1.131 32.953 31.823 -0.001 0.000 0.990 98 V HN 1.002 nan 8.190 nan 0.000 0.477 99 T N -0.808 113.757 114.554 0.019 0.000 3.010 99 T HA 0.193 4.543 4.350 0.000 0.000 0.257 99 T C 0.203 174.921 174.700 0.029 0.000 1.020 99 T CA 0.026 62.141 62.100 0.025 0.000 0.938 99 T CB 0.287 69.168 68.868 0.023 0.000 1.049 99 T HN 0.646 nan 8.240 nan 0.000 0.522 100 D N 0.284 120.698 120.400 0.024 0.000 2.878 100 D HA 0.325 4.965 4.640 0.000 0.000 0.211 100 D C -1.340 174.968 176.300 0.013 0.000 1.271 100 D CA -0.452 53.564 54.000 0.027 0.000 0.845 100 D CB 1.990 42.804 40.800 0.024 0.000 1.679 100 D HN 0.201 nan 8.370 nan 0.000 0.536 101 L N 1.952 123.183 121.223 0.013 0.000 2.344 101 L HA 0.410 4.750 4.340 0.000 0.000 0.272 101 L C 0.375 177.239 176.870 -0.010 0.000 1.035 101 L CA -0.824 54.006 54.840 -0.018 0.000 0.807 101 L CB 1.535 43.555 42.059 -0.065 0.000 1.237 101 L HN 0.312 nan 8.230 nan 0.000 0.442 102 D N 3.202 123.588 120.400 -0.022 0.000 2.467 102 D HA 0.217 4.857 4.640 0.000 0.000 0.220 102 D C -0.132 176.153 176.300 -0.024 0.000 1.103 102 D CA -0.254 53.738 54.000 -0.014 0.000 0.886 102 D CB 0.940 41.731 40.800 -0.013 0.000 1.025 102 D HN 0.417 nan 8.370 nan 0.000 0.514 103 L N 3.358 124.573 121.223 -0.013 0.000 2.928 103 L HA 0.235 4.575 4.340 0.000 0.000 0.236 103 L C 1.515 178.381 176.870 -0.006 0.000 1.290 103 L CA -0.208 54.623 54.840 -0.016 0.000 1.099 103 L CB 0.033 42.095 42.059 0.005 0.000 1.437 103 L HN 0.257 nan 8.230 nan 0.000 0.493 104 E N 0.201 120.396 120.200 -0.008 0.000 2.338 104 E HA -0.134 4.216 4.350 0.000 0.000 0.197 104 E C 0.213 176.809 176.600 -0.007 0.000 1.007 104 E CA 0.497 56.894 56.400 -0.004 0.000 0.849 104 E CB 0.167 29.864 29.700 -0.004 0.000 0.774 104 E HN 0.375 nan 8.360 nan 0.000 0.506 105 D N 0.444 120.835 120.400 -0.015 0.000 2.317 105 D HA 0.035 4.675 4.640 0.000 0.000 0.234 105 D C 0.455 176.746 176.300 -0.015 0.000 1.112 105 D CA -0.119 53.871 54.000 -0.017 0.000 0.840 105 D CB 0.980 41.765 40.800 -0.026 0.000 1.078 105 D HN -0.095 nan 8.370 nan 0.000 0.486 106 E N 2.680 122.875 120.200 -0.009 0.000 2.065 106 E HA -0.287 4.063 4.350 0.000 0.000 0.201 106 E C 1.458 178.053 176.600 -0.009 0.000 1.016 106 E CA 1.470 57.868 56.400 -0.005 0.000 0.818 106 E CB 0.068 29.766 29.700 -0.003 0.000 0.749 106 E HN 0.512 nan 8.360 nan 0.000 0.453 107 K N 0.525 120.915 120.400 -0.016 0.000 2.044 107 K HA -0.208 4.112 4.320 0.000 0.000 0.210 107 K C 2.337 178.917 176.600 -0.033 0.000 1.049 107 K CA 1.366 57.640 56.287 -0.022 0.000 0.927 107 K CB -0.216 32.268 32.500 -0.028 0.000 0.713 107 K HN 0.037 nan 8.250 nan 0.000 0.443 108 R N 1.445 121.919 120.500 -0.043 0.000 2.070 108 R HA -0.200 4.140 4.340 0.000 0.000 0.233 108 R C 2.265 178.527 176.300 -0.064 0.000 1.137 108 R CA 1.905 57.967 56.100 -0.064 0.000 0.945 108 R CB -0.136 30.120 30.300 -0.073 0.000 0.845 108 R HN 0.265 nan 8.270 nan 0.000 0.430 109 E N -0.283 119.892 120.200 -0.041 0.000 2.058 109 E HA -0.223 4.127 4.350 0.000 0.000 0.194 109 E C 1.781 178.394 176.600 0.021 0.000 0.997 109 E CA 1.414 57.807 56.400 -0.012 0.000 0.801 109 E CB -0.133 29.580 29.700 0.022 0.000 0.746 109 E HN 0.480 nan 8.360 nan 0.000 0.450 110 A N 1.297 124.125 122.820 0.012 0.000 1.902 110 A HA -0.219 4.101 4.320 0.000 0.000 0.217 110 A C 2.207 179.802 177.584 0.017 0.000 1.181 110 A CA 1.666 53.716 52.037 0.021 0.000 0.623 110 A CB -0.593 18.412 19.000 0.009 0.000 0.818 110 A HN 0.230 nan 8.150 nan 0.000 0.443 111 R N -0.565 119.930 120.500 -0.007 0.000 2.073 111 R HA -0.063 4.277 4.340 0.000 0.000 0.234 111 R C 2.094 178.388 176.300 -0.009 0.000 1.134 111 R CA 1.532 57.623 56.100 -0.015 0.000 0.952 111 R CB -0.401 29.875 30.300 -0.040 0.000 0.850 111 R HN 0.531 nan 8.270 nan 0.000 0.433 112 L N 0.473 121.671 121.223 -0.042 0.000 2.012 112 L HA -0.189 4.151 4.340 0.000 0.000 0.210 112 L C 2.167 179.131 176.870 0.156 0.000 1.073 112 L CA 1.663 56.460 54.840 -0.072 0.000 0.748 112 L CB -0.284 41.549 42.059 -0.377 0.000 0.891 112 L HN 0.309 nan 8.230 nan 0.000 0.431 113 E N -0.494 119.833 120.200 0.210 0.000 2.358 113 E HA -0.052 4.298 4.350 0.000 0.000 0.195 113 E C 1.021 177.687 176.600 0.110 0.000 1.010 113 E CA 0.342 56.879 56.400 0.230 0.000 0.856 113 E CB 0.131 29.942 29.700 0.184 0.000 0.795 113 E HN 0.485 nan 8.360 nan 0.000 0.504 114 S N 0.729 116.473 115.700 0.073 0.000 2.589 114 S HA -0.031 4.439 4.470 0.000 0.000 0.265 114 S C 1.013 175.641 174.600 0.046 0.000 1.342 114 S CA -0.130 58.096 58.200 0.044 0.000 1.005 114 S CB 1.232 64.448 63.200 0.027 0.000 0.909 114 S HN 0.334 nan 8.310 nan 0.000 0.555 115 E N 0.152 120.371 120.200 0.031 0.000 2.175 115 E HA -0.014 4.336 4.350 0.000 0.000 0.195 115 E C 0.834 177.447 176.600 0.022 0.000 0.934 115 E CA 0.050 56.467 56.400 0.029 0.000 0.870 115 E CB -0.502 29.210 29.700 0.021 0.000 0.838 115 E HN 0.617 nan 8.360 nan 0.000 0.474 116 D N 1.270 121.680 120.400 0.017 0.000 2.158 116 D HA -0.115 4.525 4.640 0.000 0.000 0.197 116 D C 0.358 176.666 176.300 0.013 0.000 0.995 116 D CA 1.266 55.273 54.000 0.013 0.000 0.846 116 D CB 0.033 40.839 40.800 0.010 0.000 0.941 116 D HN 0.232 nan 8.370 nan 0.000 0.456 117 D N -0.788 119.620 120.400 0.013 0.000 2.414 117 D HA 0.272 4.913 4.640 0.000 0.000 0.241 117 D C -0.570 175.736 176.300 0.010 0.000 1.008 117 D CA -0.374 53.632 54.000 0.009 0.000 1.001 117 D CB 2.211 43.013 40.800 0.004 0.000 1.277 117 D HN 0.003 nan 8.370 nan 0.000 0.538 118 S N -0.446 115.255 115.700 0.002 0.000 2.671 118 S HA 0.881 5.351 4.470 0.000 0.000 0.299 118 S C -0.438 174.147 174.600 -0.026 0.000 1.116 118 S CA -0.805 57.392 58.200 -0.004 0.000 0.912 118 S CB 1.730 64.931 63.200 0.001 0.000 1.130 118 S HN 0.566 nan 8.310 nan 0.000 0.501 119 A N 0.000 122.791 122.820 -0.048 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 18.933 19.000 -0.113 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486