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 3i55_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 -0.000 0.000 0.593 2 K N 0.602 121.002 120.400 -0.000 0.000 2.354 2 K HA 0.319 4.639 4.320 0.000 0.000 0.194 2 K C 0.056 176.655 176.600 -0.000 0.000 1.038 2 K CA -0.234 56.053 56.287 -0.000 0.000 1.052 2 K CB -0.025 32.475 32.500 0.000 0.000 0.861 2 K HN 0.537 nan 8.250 nan 0.000 0.535 3 Q N 1.993 121.793 119.800 -0.000 0.000 2.293 3 Q HA 0.100 4.440 4.340 0.000 0.000 0.263 3 Q C -2.074 173.926 176.000 -0.001 0.000 1.002 3 Q CA -1.899 53.904 55.803 -0.000 0.000 0.910 3 Q CB 1.000 29.737 28.738 -0.000 0.000 1.185 3 Q HN -0.041 nan 8.270 nan 0.000 0.401 4 P HA -0.237 nan 4.420 nan 0.000 0.216 4 P C 0.440 177.739 177.300 -0.001 0.000 1.154 4 P CA 1.290 64.389 63.100 -0.001 0.000 0.865 4 P CB 0.309 32.008 31.700 -0.001 0.000 0.789 5 D N -0.599 119.800 120.400 -0.001 0.000 2.127 5 D HA -0.194 4.446 4.640 0.000 0.000 0.190 5 D C 1.849 178.148 176.300 -0.002 0.000 1.000 5 D CA 1.391 55.391 54.000 -0.001 0.000 0.839 5 D CB -0.380 40.420 40.800 -0.001 0.000 0.955 5 D HN 0.165 nan 8.370 nan 0.000 0.446 6 K N -0.042 120.357 120.400 -0.002 0.000 2.097 6 K HA -0.106 4.214 4.320 0.000 0.000 0.205 6 K C 2.211 178.809 176.600 -0.003 0.000 1.050 6 K CA 0.658 56.944 56.287 -0.002 0.000 0.938 6 K CB -0.053 32.447 32.500 -0.001 0.000 0.718 6 K HN 0.177 nan 8.250 nan 0.000 0.442 7 Q N 0.970 120.768 119.800 -0.003 0.000 2.045 7 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 7 Q C 2.129 178.126 176.000 -0.006 0.000 0.991 7 Q CA 1.704 57.504 55.803 -0.004 0.000 0.851 7 Q CB -0.239 28.497 28.738 -0.003 0.000 0.911 7 Q HN 0.374 nan 8.270 nan 0.000 0.418 8 R N 0.471 120.968 120.500 -0.005 0.000 2.075 8 R HA -0.070 4.270 4.340 0.000 0.000 0.232 8 R C 2.393 178.689 176.300 -0.007 0.000 1.126 8 R CA 1.130 57.227 56.100 -0.006 0.000 0.963 8 R CB -0.316 29.981 30.300 -0.004 0.000 0.858 8 R HN 0.180 nan 8.270 nan 0.000 0.435 9 K N 1.381 121.778 120.400 -0.005 0.000 2.020 9 K HA -0.211 4.109 4.320 0.000 0.000 0.212 9 K C 2.320 178.916 176.600 -0.007 0.000 1.050 9 K CA 2.244 58.528 56.287 -0.005 0.000 0.929 9 K CB -0.128 32.370 32.500 -0.004 0.000 0.714 9 K HN 0.217 nan 8.250 nan 0.000 0.443 10 S N 0.228 115.923 115.700 -0.008 0.000 2.368 10 S HA -0.230 4.240 4.470 0.000 0.000 0.225 10 S C 2.040 176.631 174.600 -0.016 0.000 1.030 10 S CA 1.331 59.525 58.200 -0.010 0.000 0.999 10 S CB -0.440 62.754 63.200 -0.010 0.000 0.844 10 S HN 0.448 nan 8.310 nan 0.000 0.459 11 Q N 0.601 120.391 119.800 -0.016 0.000 2.084 11 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 11 Q C 2.645 178.632 176.000 -0.021 0.000 0.978 11 Q CA 1.341 57.131 55.803 -0.020 0.000 0.844 11 Q CB -0.143 28.585 28.738 -0.016 0.000 0.898 11 Q HN 0.579 nan 8.270 nan 0.000 0.426 12 R N 0.257 120.747 120.500 -0.016 0.000 2.073 12 R HA 0.010 4.350 4.340 0.000 0.000 0.229 12 R C 0.991 177.281 176.300 -0.016 0.000 1.120 12 R CA 0.814 56.905 56.100 -0.015 0.000 0.967 12 R CB 0.155 30.449 30.300 -0.011 0.000 0.862 12 R HN 0.071 nan 8.270 nan 0.000 0.436 13 R N 0.645 121.136 120.500 -0.014 0.000 2.978 13 R HA 0.273 4.613 4.340 0.000 0.000 0.298 13 R C -0.557 175.735 176.300 -0.013 0.000 1.296 13 R CA -0.337 55.756 56.100 -0.011 0.000 1.181 13 R CB 0.987 31.283 30.300 -0.006 0.000 1.348 13 R HN 0.043 nan 8.270 nan 0.000 0.585 14 A N 1.934 124.740 122.820 -0.024 0.000 2.327 14 A HA 0.453 4.773 4.320 0.000 0.000 0.283 14 A C -2.231 175.334 177.584 -0.031 0.000 1.127 14 A CA -1.640 50.376 52.037 -0.035 0.000 0.810 14 A CB 0.370 19.335 19.000 -0.058 0.000 1.066 14 A HN 0.040 nan 8.150 nan 0.000 0.492 15 P HA 0.171 nan 4.420 nan 0.000 0.271 15 P C 1.132 178.446 177.300 0.023 0.000 1.216 15 P CA -0.418 62.712 63.100 0.051 0.000 0.776 15 P CB 0.571 32.373 31.700 0.171 0.000 0.881 16 L N 2.134 123.380 121.223 0.038 0.000 2.026 16 L HA -0.336 4.004 4.340 0.000 0.000 0.231 16 L C 2.575 179.368 176.870 -0.129 0.000 1.095 16 L CA 2.143 56.958 54.840 -0.042 0.000 0.810 16 L CB -1.056 40.996 42.059 -0.012 0.000 0.909 16 L HN 0.709 nan 8.230 nan 0.000 0.444 17 H N -0.530 118.474 119.070 -0.110 0.000 2.489 17 H HA -0.159 4.397 4.556 0.000 0.000 0.295 17 H C 1.658 177.021 175.328 0.059 0.000 1.082 17 H CA 1.730 57.782 56.048 0.007 0.000 1.295 17 H CB -0.490 29.339 29.762 0.112 0.000 1.380 17 H HN 0.557 nan 8.280 nan 0.000 0.548 18 E N 0.583 120.413 120.200 -0.617 0.000 2.318 18 E HA 0.029 4.379 4.350 0.000 0.000 0.193 18 E C 2.212 178.686 176.600 -0.210 0.000 0.998 18 E CA -0.201 55.929 56.400 -0.449 0.000 0.859 18 E CB 0.266 29.704 29.700 -0.437 0.000 0.812 18 E HN 0.464 nan 8.360 nan 0.000 0.492 19 R N 0.347 120.713 120.500 -0.224 0.000 2.189 19 R HA -0.096 4.244 4.340 0.000 0.000 0.223 19 R C 1.790 178.014 176.300 -0.126 0.000 1.092 19 R CA 0.688 56.689 56.100 -0.166 0.000 0.989 19 R CB -0.402 29.791 30.300 -0.178 0.000 0.876 19 R HN 0.335 nan 8.270 nan 0.000 0.457 20 H N 2.337 121.373 119.070 -0.057 0.000 2.267 20 H HA -0.203 4.353 4.556 0.000 0.000 0.291 20 H C 2.105 177.409 175.328 -0.041 0.000 1.094 20 H CA 2.236 58.260 56.048 -0.040 0.000 1.227 20 H CB -0.220 29.522 29.762 -0.033 0.000 1.351 20 H HN 0.335 nan 8.280 nan 0.000 0.483 21 K N 1.001 121.452 120.400 0.086 0.000 2.211 21 K HA -0.184 4.136 4.320 0.000 0.000 0.204 21 K C 1.915 178.521 176.600 0.010 0.000 1.047 21 K CA 1.621 57.926 56.287 0.031 0.000 0.935 21 K CB -0.310 32.193 32.500 0.005 0.000 0.728 21 K HN 0.382 nan 8.250 nan 0.000 0.452 22 Q N 1.098 120.896 119.800 -0.004 0.000 2.291 22 Q HA -0.062 4.278 4.340 0.000 0.000 0.205 22 Q C 1.445 177.443 176.000 -0.003 0.000 0.970 22 Q CA 1.395 57.191 55.803 -0.011 0.000 0.876 22 Q CB 0.116 28.839 28.738 -0.026 0.000 0.935 22 Q HN 0.425 nan 8.270 nan 0.000 0.455 23 V N -1.687 118.231 119.914 0.007 0.000 3.110 23 V HA 0.277 4.397 4.120 0.000 0.000 0.368 23 V C 0.051 176.152 176.094 0.012 0.000 1.332 23 V CA -0.395 61.911 62.300 0.010 0.000 1.287 23 V CB -0.446 31.386 31.823 0.015 0.000 1.277 23 V HN 0.068 nan 8.190 nan 0.000 0.502 24 R N 1.398 121.903 120.500 0.008 0.000 2.410 24 R HA 0.821 5.161 4.340 0.000 0.000 0.288 24 R C -0.011 176.289 176.300 -0.001 0.000 1.051 24 R CA 0.457 56.558 56.100 0.002 0.000 1.021 24 R CB 1.688 31.989 30.300 0.001 0.000 1.032 24 R HN 0.578 nan 8.270 nan 0.000 0.481 25 A N 1.279 124.096 122.820 -0.005 0.000 2.469 25 A HA 0.440 4.760 4.320 0.000 0.000 0.299 25 A C -0.447 177.134 177.584 -0.004 0.000 1.098 25 A CA -0.624 51.411 52.037 -0.003 0.000 0.737 25 A CB 1.883 20.881 19.000 -0.003 0.000 1.312 25 A HN 0.567 nan 8.150 nan 0.000 0.414 26 T N 0.784 115.339 114.554 0.001 0.000 2.918 26 T HA 0.479 4.829 4.350 0.000 0.000 0.302 26 T C -0.013 174.690 174.700 0.004 0.000 1.045 26 T CA 0.059 62.161 62.100 0.004 0.000 1.114 26 T CB -0.390 68.483 68.868 0.008 0.000 0.965 26 T HN 0.399 nan 8.240 nan 0.000 0.540 27 L N 3.440 124.668 121.223 0.008 0.000 2.379 27 L HA 0.416 4.756 4.340 0.000 0.000 0.269 27 L C 1.191 178.074 176.870 0.023 0.000 1.084 27 L CA -0.916 53.932 54.840 0.013 0.000 0.802 27 L CB 1.459 43.531 42.059 0.022 0.000 1.175 27 L HN 0.811 nan 8.230 nan 0.000 0.448 28 S N 0.994 116.710 115.700 0.028 0.000 2.598 28 S HA 0.159 4.629 4.470 0.000 0.000 0.256 28 S C 1.115 175.736 174.600 0.035 0.000 1.350 28 S CA -0.048 58.170 58.200 0.030 0.000 0.984 28 S CB 0.996 64.215 63.200 0.032 0.000 0.930 28 S HN 0.708 nan 8.310 nan 0.000 0.577 29 A N 1.030 123.868 122.820 0.029 0.000 1.858 29 A HA -0.111 4.209 4.320 0.000 0.000 0.216 29 A C 1.882 179.487 177.584 0.034 0.000 1.190 29 A CA 1.738 53.792 52.037 0.028 0.000 0.617 29 A CB -1.291 17.722 19.000 0.020 0.000 0.827 29 A HN 0.899 nan 8.150 nan 0.000 0.443 30 D N 0.167 120.588 120.400 0.036 0.000 2.104 30 D HA -0.156 4.484 4.640 0.000 0.000 0.194 30 D C 1.987 178.327 176.300 0.066 0.000 0.994 30 D CA 1.328 55.351 54.000 0.038 0.000 0.830 30 D CB -0.464 40.358 40.800 0.037 0.000 0.959 30 D HN 0.456 nan 8.370 nan 0.000 0.452 31 L N 0.457 121.740 121.223 0.100 0.000 2.046 31 L HA -0.140 4.200 4.340 0.000 0.000 0.208 31 L C 2.724 179.711 176.870 0.194 0.000 1.077 31 L CA 1.113 56.066 54.840 0.189 0.000 0.747 31 L CB -0.250 41.891 42.059 0.136 0.000 0.896 31 L HN -0.064 nan 8.230 nan 0.000 0.432 32 R N -0.220 120.344 120.500 0.106 0.000 2.083 32 R HA -0.238 4.102 4.340 0.000 0.000 0.237 32 R C 2.249 178.595 176.300 0.078 0.000 1.137 32 R CA 1.744 57.896 56.100 0.086 0.000 0.951 32 R CB -0.346 29.984 30.300 0.050 0.000 0.851 32 R HN 0.272 nan 8.270 nan 0.000 0.434 33 E N 1.338 121.569 120.200 0.051 0.000 2.038 33 E HA -0.250 4.100 4.350 0.000 0.000 0.195 33 E C 1.772 178.364 176.600 -0.014 0.000 1.000 33 E CA 1.956 58.367 56.400 0.017 0.000 0.803 33 E CB -0.175 29.529 29.700 0.007 0.000 0.750 33 E HN 0.370 nan 8.360 nan 0.000 0.448 34 E N -1.602 118.577 120.200 -0.035 0.000 2.110 34 E HA -0.191 4.159 4.350 0.000 0.000 0.193 34 E C 0.938 177.312 176.600 -0.377 0.000 0.988 34 E CA 1.146 57.413 56.400 -0.222 0.000 0.804 34 E CB -0.127 29.394 29.700 -0.299 0.000 0.745 34 E HN 0.475 nan 8.360 nan 0.000 0.458 35 Y N -1.150 119.149 120.300 -0.001 0.000 2.531 35 Y HA 0.337 4.887 4.550 0.000 0.000 0.249 35 Y C 1.127 177.026 175.900 -0.002 0.000 1.168 35 Y CA 0.131 58.230 58.100 -0.002 0.000 1.226 35 Y CB 1.319 39.777 38.460 -0.003 0.000 1.177 35 Y HN 0.149 nan 8.280 nan 0.000 0.527 36 G N 1.037 109.898 108.800 0.101 0.000 2.249 36 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 36 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 36 G C -0.085 174.856 174.900 0.068 0.000 1.036 36 G CA 0.341 45.479 45.100 0.063 0.000 0.824 36 G HN 0.433 nan 8.290 nan 0.000 0.504 37 Q N -2.287 117.564 119.800 0.084 0.000 2.587 37 Q HA 0.681 5.021 4.340 0.000 0.000 0.293 37 Q C 0.967 176.994 176.000 0.045 0.000 1.083 37 Q CA -1.018 54.819 55.803 0.056 0.000 0.792 37 Q CB 1.421 30.189 28.738 0.050 0.000 1.484 37 Q HN 0.159 nan 8.270 nan 0.000 0.446 38 R N -0.150 120.366 120.500 0.027 0.000 2.394 38 R HA 0.163 4.503 4.340 0.000 0.000 0.220 38 R C -0.137 176.171 176.300 0.013 0.000 0.887 38 R CA 0.489 56.602 56.100 0.021 0.000 1.034 38 R CB 0.634 30.944 30.300 0.016 0.000 1.179 38 R HN 0.716 nan 8.270 nan 0.000 0.561 39 N N -1.054 117.649 118.700 0.004 0.000 3.439 39 N HA 0.316 5.056 4.740 0.000 0.000 0.313 39 N C -1.658 173.838 175.510 -0.023 0.000 1.598 39 N CA -0.632 52.414 53.050 -0.007 0.000 0.830 39 N CB 2.091 40.576 38.487 -0.004 0.000 1.849 39 N HN -0.115 nan 8.380 nan 0.000 0.598 40 V N -0.159 119.737 119.914 -0.029 0.000 2.963 40 V HA 0.230 4.350 4.120 0.000 0.000 0.272 40 V C -1.123 174.949 176.094 -0.037 0.000 1.559 40 V CA -0.812 61.461 62.300 -0.047 0.000 0.959 40 V CB 1.960 33.733 31.823 -0.083 0.000 1.202 40 V HN 0.839 nan 8.190 nan 0.000 0.447 41 R N 4.669 125.149 120.500 -0.034 0.000 2.561 41 R HA 0.263 4.603 4.340 0.000 0.000 0.347 41 R C -0.390 175.899 176.300 -0.019 0.000 0.916 41 R CA 0.077 56.168 56.100 -0.014 0.000 1.063 41 R CB 0.216 30.511 30.300 -0.008 0.000 0.916 41 R HN 0.703 nan 8.270 nan 0.000 0.410 42 V N 5.498 125.406 119.914 -0.010 0.000 2.720 42 V HA -0.110 4.010 4.120 0.000 0.000 0.307 42 V C 0.675 176.764 176.094 -0.008 0.000 1.071 42 V CA 0.660 62.952 62.300 -0.013 0.000 1.199 42 V CB 0.367 32.187 31.823 -0.005 0.000 0.900 42 V HN 0.820 nan 8.190 nan 0.000 0.494 43 N N 2.592 121.281 118.700 -0.017 0.000 2.335 43 N HA 0.458 5.198 4.740 0.000 0.000 0.304 43 N C 0.699 176.202 175.510 -0.011 0.000 1.135 43 N CA -0.121 52.921 53.050 -0.014 0.000 0.817 43 N CB 2.088 40.559 38.487 -0.025 0.000 1.294 43 N HN 0.689 nan 8.380 nan 0.000 0.497 44 A N 0.726 123.541 122.820 -0.009 0.000 2.277 44 A HA 0.035 4.355 4.320 0.000 0.000 0.208 44 A C 1.489 179.068 177.584 -0.008 0.000 1.202 44 A CA 1.475 53.506 52.037 -0.009 0.000 0.762 44 A CB -0.614 18.378 19.000 -0.014 0.000 0.770 44 A HN 0.735 nan 8.150 nan 0.000 0.487 45 G N -1.199 107.595 108.800 -0.010 0.000 2.743 45 G HA2 0.120 4.080 3.960 0.000 0.000 0.206 45 G HA3 0.120 4.080 3.960 0.000 0.000 0.206 45 G C 0.284 175.178 174.900 -0.009 0.000 1.115 45 G CA 0.114 45.209 45.100 -0.009 0.000 0.782 45 G HN 0.410 nan 8.290 nan 0.000 0.524 46 D N 0.813 121.204 120.400 -0.014 0.000 2.232 46 D HA 0.277 4.917 4.640 0.000 0.000 0.242 46 D C 0.185 176.481 176.300 -0.006 0.000 1.330 46 D CA 0.857 54.849 54.000 -0.014 0.000 0.954 46 D CB 0.244 41.031 40.800 -0.021 0.000 1.202 46 D HN 0.035 nan 8.370 nan 0.000 0.530 47 T N -0.821 113.730 114.554 -0.005 0.000 2.896 47 T HA 0.587 4.937 4.350 0.000 0.000 0.297 47 T C -0.790 173.911 174.700 0.002 0.000 1.108 47 T CA -0.672 61.429 62.100 0.002 0.000 1.004 47 T CB 2.213 71.084 68.868 0.006 0.000 1.159 47 T HN 0.254 nan 8.240 nan 0.000 0.499 48 V N 1.421 121.338 119.914 0.006 0.000 3.278 48 V HA 0.618 4.738 4.120 0.000 0.000 0.288 48 V C -2.041 174.061 176.094 0.013 0.000 1.514 48 V CA -0.982 61.323 62.300 0.007 0.000 1.051 48 V CB 2.384 34.209 31.823 0.003 0.000 1.163 48 V HN 1.057 nan 8.190 nan 0.000 0.458 49 E N 3.190 123.399 120.200 0.016 0.000 2.199 49 E HA 0.718 5.069 4.350 0.000 0.000 0.269 49 E C -1.180 175.437 176.600 0.028 0.000 0.899 49 E CA -0.914 55.501 56.400 0.024 0.000 0.772 49 E CB 2.193 31.908 29.700 0.024 0.000 1.155 49 E HN 0.489 nan 8.360 nan 0.000 0.408 50 V N 4.463 124.402 119.914 0.042 0.000 2.470 50 V HA 0.009 4.129 4.120 0.000 0.000 0.276 50 V C 0.823 176.947 176.094 0.050 0.000 1.040 50 V CA -0.016 62.316 62.300 0.054 0.000 1.008 50 V CB 0.279 32.163 31.823 0.101 0.000 0.990 50 V HN 0.781 nan 8.190 nan 0.000 0.477 51 L N 3.827 125.074 121.223 0.040 0.000 2.638 51 L HA 0.276 4.616 4.340 0.000 0.000 0.232 51 L C 1.863 178.754 176.870 0.035 0.000 1.099 51 L CA 0.136 54.995 54.840 0.033 0.000 0.883 51 L CB -0.011 42.062 42.059 0.024 0.000 1.136 51 L HN 0.596 nan 8.230 nan 0.000 0.492 52 R N -0.169 120.358 120.500 0.045 0.000 2.977 52 R HA 0.279 4.619 4.340 0.000 0.000 0.161 52 R C 1.147 177.481 176.300 0.057 0.000 0.805 52 R CA 0.708 56.833 56.100 0.042 0.000 1.044 52 R CB -0.775 29.544 30.300 0.033 0.000 1.433 52 R HN 0.146 nan 8.270 nan 0.000 0.570 53 G N 1.782 110.634 108.800 0.086 0.000 2.504 53 G HA2 -0.138 3.822 3.960 0.000 0.000 0.291 53 G HA3 -0.138 3.822 3.960 0.000 0.000 0.291 53 G C 0.272 175.240 174.900 0.113 0.000 1.345 53 G CA 0.151 45.325 45.100 0.123 0.000 1.090 53 G HN 0.138 nan 8.290 nan 0.000 0.591 54 D N -0.822 119.651 120.400 0.121 0.000 2.350 54 D HA -0.026 4.614 4.640 0.000 0.000 0.216 54 D C 1.771 177.942 176.300 -0.215 0.000 0.968 54 D CA 0.785 54.742 54.000 -0.072 0.000 0.894 54 D CB -0.004 40.695 40.800 -0.167 0.000 0.909 54 D HN 0.273 nan 8.370 nan 0.000 0.520 55 F N 0.832 120.777 119.950 -0.009 0.000 2.727 55 F HA 0.297 4.824 4.527 0.000 0.000 0.302 55 F C 1.295 177.092 175.800 -0.006 0.000 1.097 55 F CA -0.619 57.375 58.000 -0.009 0.000 1.330 55 F CB -0.367 38.626 39.000 -0.012 0.000 1.084 55 F HN -0.247 nan 8.300 nan 0.000 0.578 56 A N 0.645 123.547 122.820 0.137 0.000 2.591 56 A HA 0.333 4.653 4.320 0.000 0.000 0.244 56 A C 1.514 179.131 177.584 0.056 0.000 1.031 56 A CA 1.285 53.371 52.037 0.082 0.000 0.767 56 A CB -0.872 18.157 19.000 0.049 0.000 0.942 56 A HN 0.928 nan 8.150 nan 0.000 0.514 57 G N 1.725 110.558 108.800 0.055 0.000 2.436 57 G HA2 -0.155 3.805 3.960 0.000 0.000 0.204 57 G HA3 -0.155 3.805 3.960 0.000 0.000 0.204 57 G C 0.159 175.087 174.900 0.046 0.000 1.026 57 G CA 0.144 45.267 45.100 0.039 0.000 0.658 57 G HN 0.817 nan 8.290 nan 0.000 0.499 58 E N 1.234 121.477 120.200 0.073 0.000 2.390 58 E HA 0.471 4.821 4.350 0.000 0.000 0.261 58 E C -0.322 176.313 176.600 0.058 0.000 1.076 58 E CA 0.250 56.695 56.400 0.075 0.000 0.905 58 E CB 0.814 30.589 29.700 0.125 0.000 0.984 58 E HN 0.502 nan 8.360 nan 0.000 0.427 59 E N -0.069 120.157 120.200 0.044 0.000 2.266 59 E HA 0.591 4.941 4.350 0.000 0.000 0.268 59 E C -0.495 176.121 176.600 0.027 0.000 0.879 59 E CA -0.649 55.769 56.400 0.031 0.000 0.762 59 E CB 2.198 31.913 29.700 0.025 0.000 1.199 59 E HN 0.608 nan 8.360 nan 0.000 0.422 60 G N 1.317 110.128 108.800 0.019 0.000 2.554 60 G HA2 0.251 4.211 3.960 0.000 0.000 0.306 60 G HA3 0.251 4.211 3.960 0.000 0.000 0.306 60 G C -1.552 173.353 174.900 0.009 0.000 1.320 60 G CA -0.679 44.430 45.100 0.014 0.000 0.800 60 G HN 0.464 nan 8.290 nan 0.000 0.481 61 E N -0.126 120.079 120.200 0.008 0.000 2.175 61 E HA 0.506 4.856 4.350 0.000 0.000 0.278 61 E C -0.289 176.315 176.600 0.008 0.000 0.969 61 E CA -0.649 55.755 56.400 0.007 0.000 0.796 61 E CB 1.679 31.384 29.700 0.008 0.000 1.104 61 E HN 0.256 nan 8.360 nan 0.000 0.395 62 V N 6.541 126.459 119.914 0.006 0.000 2.493 62 V HA -0.048 4.072 4.120 0.000 0.000 0.292 62 V C 1.019 177.122 176.094 0.015 0.000 1.016 62 V CA 0.128 62.434 62.300 0.010 0.000 1.097 62 V CB 0.435 32.260 31.823 0.003 0.000 0.947 62 V HN 0.768 nan 8.190 nan 0.000 0.479 63 I N 2.976 123.566 120.570 0.033 0.000 3.854 63 I HA 0.237 4.407 4.170 0.000 0.000 0.312 63 I C 0.690 176.807 176.117 0.000 0.000 1.273 63 I CA 0.615 61.932 61.300 0.029 0.000 1.298 63 I CB -0.486 37.547 38.000 0.055 0.000 1.071 63 I HN 0.786 nan 8.210 nan 0.000 0.428 64 N N -0.154 118.537 118.700 -0.014 0.000 2.504 64 N HA 0.418 5.158 4.740 0.000 0.000 0.268 64 N C -1.688 173.769 175.510 -0.089 0.000 1.184 64 N CA -0.246 52.736 53.050 -0.113 0.000 0.875 64 N CB 2.329 40.614 38.487 -0.336 0.000 1.630 64 N HN -0.260 nan 8.380 nan 0.000 0.486 65 V N 2.229 122.093 119.914 -0.084 0.000 2.462 65 V HA 0.343 4.463 4.120 0.000 0.000 0.288 65 V C -1.110 174.947 176.094 -0.062 0.000 1.020 65 V CA -0.775 61.496 62.300 -0.049 0.000 0.857 65 V CB 1.300 33.113 31.823 -0.016 0.000 1.013 65 V HN 0.700 nan 8.190 nan 0.000 0.431 66 D N 4.221 124.580 120.400 -0.069 0.000 2.359 66 D HA 0.349 4.989 4.640 0.000 0.000 0.230 66 D C 0.873 177.143 176.300 -0.050 0.000 1.118 66 D CA -0.220 53.740 54.000 -0.066 0.000 0.844 66 D CB 1.867 42.623 40.800 -0.074 0.000 1.059 66 D HN 0.402 nan 8.370 nan 0.000 0.493 67 L N 2.869 124.056 121.223 -0.060 0.000 2.156 67 L HA -0.090 4.250 4.340 0.000 0.000 0.208 67 L C 1.952 178.780 176.870 -0.070 0.000 1.095 67 L CA 0.564 55.356 54.840 -0.080 0.000 0.770 67 L CB -0.137 41.843 42.059 -0.132 0.000 0.914 67 L HN 0.405 nan 8.230 nan 0.000 0.439 68 D N 0.780 121.145 120.400 -0.057 0.000 2.123 68 D HA -0.212 4.428 4.640 0.000 0.000 0.196 68 D C 1.900 178.180 176.300 -0.034 0.000 0.992 68 D CA 1.589 55.563 54.000 -0.044 0.000 0.833 68 D CB 0.172 40.950 40.800 -0.037 0.000 0.954 68 D HN 0.131 nan 8.370 nan 0.000 0.455 69 K N -0.888 119.494 120.400 -0.030 0.000 2.358 69 K HA 0.433 4.753 4.320 0.000 0.000 0.197 69 K C 0.253 176.843 176.600 -0.017 0.000 1.025 69 K CA 0.485 56.761 56.287 -0.019 0.000 1.104 69 K CB 0.744 33.239 32.500 -0.009 0.000 0.855 69 K HN 0.132 nan 8.250 nan 0.000 0.531 70 A N 1.176 123.980 122.820 -0.026 0.000 2.519 70 A HA -0.136 4.184 4.320 0.000 0.000 0.297 70 A C -0.213 177.366 177.584 -0.008 0.000 1.472 70 A CA 0.535 52.559 52.037 -0.022 0.000 0.739 70 A CB -2.005 16.981 19.000 -0.022 0.000 1.096 70 A HN 0.065 nan 8.150 nan 0.000 0.414 71 V N 0.787 120.699 119.914 -0.003 0.000 3.147 71 V HA 0.836 4.956 4.120 0.000 0.000 0.306 71 V C 0.131 176.242 176.094 0.028 0.000 1.209 71 V CA -0.206 62.104 62.300 0.017 0.000 1.023 71 V CB 2.349 34.192 31.823 0.034 0.000 1.059 71 V HN 1.202 nan 8.190 nan 0.000 0.435 72 I N -0.919 119.685 120.570 0.056 0.000 2.730 72 I HA 0.761 4.931 4.170 0.000 0.000 0.298 72 I C -1.128 175.098 176.117 0.183 0.000 1.089 72 I CA -0.669 60.676 61.300 0.075 0.000 1.041 72 I CB 2.418 40.436 38.000 0.029 0.000 1.235 72 I HN 0.570 nan 8.210 nan 0.000 0.423 73 H N 3.664 122.702 119.070 -0.052 0.000 2.467 73 H HA 0.757 5.313 4.556 0.000 0.000 0.331 73 H C -0.827 174.462 175.328 -0.064 0.000 1.120 73 H CA -0.857 55.151 56.048 -0.066 0.000 1.270 73 H CB 2.170 31.901 29.762 -0.051 0.000 1.466 73 H HN 0.454 nan 8.280 nan 0.000 0.504 74 V N 2.534 122.445 119.914 -0.005 0.000 2.569 74 V HA 0.082 4.202 4.120 0.000 0.000 0.301 74 V C 0.078 176.148 176.094 -0.040 0.000 1.044 74 V CA -1.111 61.175 62.300 -0.023 0.000 0.874 74 V CB 1.759 33.553 31.823 -0.049 0.000 1.002 74 V HN 0.807 nan 8.190 nan 0.000 0.424 75 E N 3.944 124.139 120.200 -0.008 0.000 2.975 75 E HA -0.162 4.188 4.350 0.000 0.000 0.269 75 E C 0.613 177.208 176.600 -0.008 0.000 0.905 75 E CA 1.399 57.797 56.400 -0.003 0.000 0.967 75 E CB 0.157 29.861 29.700 0.008 0.000 0.925 75 E HN 0.773 nan 8.360 nan 0.000 0.507 76 D N 0.994 121.393 120.400 -0.003 0.000 2.554 76 D HA -0.203 4.437 4.640 0.000 0.000 0.178 76 D C -0.333 175.986 176.300 0.032 0.000 1.054 76 D CA 1.214 55.228 54.000 0.022 0.000 1.052 76 D CB -0.942 39.884 40.800 0.043 0.000 1.112 76 D HN 0.277 nan 8.370 nan 0.000 0.448 77 V N 2.524 122.397 119.914 -0.069 0.000 2.341 77 V HA 0.313 4.433 4.120 0.000 0.000 0.248 77 V C 0.998 176.907 176.094 -0.309 0.000 1.107 77 V CA 1.064 63.192 62.300 -0.287 0.000 1.069 77 V CB 0.401 31.899 31.823 -0.542 0.000 1.177 77 V HN 0.348 nan 8.190 nan 0.000 0.492 78 T N 2.792 117.323 114.554 -0.037 0.000 2.838 78 T HA 0.812 5.162 4.350 0.000 0.000 0.292 78 T C -0.864 173.909 174.700 0.122 0.000 1.113 78 T CA -0.922 61.166 62.100 -0.020 0.000 1.008 78 T CB 2.004 70.873 68.868 0.002 0.000 1.259 78 T HN 0.181 nan 8.240 nan 0.000 0.520 79 L N 0.517 121.770 121.223 0.050 0.000 2.381 79 L HA 0.559 4.899 4.340 0.000 0.000 0.268 79 L C -0.180 176.713 176.870 0.038 0.000 0.997 79 L CA -0.898 53.985 54.840 0.072 0.000 0.818 79 L CB 2.251 44.338 42.059 0.046 0.000 1.310 79 L HN 0.826 nan 8.230 nan 0.000 0.416 80 E N 3.777 124.000 120.200 0.038 0.000 2.089 80 E HA 0.210 4.560 4.350 0.000 0.000 0.284 80 E C -0.521 176.089 176.600 0.017 0.000 1.023 80 E CA -0.494 55.920 56.400 0.023 0.000 0.819 80 E CB 0.869 30.582 29.700 0.021 0.000 1.076 80 E HN 0.394 nan 8.360 nan 0.000 0.396 81 K N 1.831 122.238 120.400 0.012 0.000 2.244 81 K HA 0.042 4.362 4.320 0.000 0.000 0.242 81 K C 1.234 177.839 176.600 0.009 0.000 1.082 81 K CA 0.038 56.331 56.287 0.010 0.000 0.841 81 K CB 0.314 32.819 32.500 0.008 0.000 1.129 81 K HN 0.460 nan 8.250 nan 0.000 0.516 82 T N 1.431 115.990 114.554 0.007 0.000 2.732 82 T HA -0.144 4.206 4.350 0.000 0.000 0.261 82 T C 1.304 176.007 174.700 0.006 0.000 1.040 82 T CA 1.936 64.040 62.100 0.006 0.000 1.145 82 T CB -0.526 68.346 68.868 0.005 0.000 0.866 82 T HN 0.743 nan 8.240 nan 0.000 0.427 83 D N 0.923 121.326 120.400 0.006 0.000 2.393 83 D HA 0.098 4.738 4.640 0.000 0.000 0.220 83 D C 1.396 177.700 176.300 0.006 0.000 0.974 83 D CA 1.013 55.017 54.000 0.005 0.000 0.931 83 D CB -0.740 40.064 40.800 0.005 0.000 0.889 83 D HN 0.546 nan 8.370 nan 0.000 0.512 84 G N -0.427 108.377 108.800 0.007 0.000 2.159 84 G HA2 -0.305 3.655 3.960 0.000 0.000 0.227 84 G HA3 -0.305 3.655 3.960 0.000 0.000 0.227 84 G C -0.078 174.827 174.900 0.009 0.000 0.986 84 G CA 0.021 45.126 45.100 0.007 0.000 0.651 84 G HN 0.595 nan 8.290 nan 0.000 0.523 85 E N 0.494 120.699 120.200 0.009 0.000 2.354 85 E HA 0.434 4.784 4.350 0.000 0.000 0.269 85 E C -0.205 176.401 176.600 0.010 0.000 1.036 85 E CA -0.401 56.005 56.400 0.009 0.000 0.876 85 E CB 0.432 30.137 29.700 0.008 0.000 1.009 85 E HN 0.243 nan 8.360 nan 0.000 0.416 86 E N 3.193 123.399 120.200 0.010 0.000 2.044 86 E HA 0.164 4.514 4.350 0.000 0.000 0.282 86 E C -0.913 175.687 176.600 0.000 0.000 1.031 86 E CA -0.464 55.942 56.400 0.010 0.000 0.824 86 E CB 0.896 30.604 29.700 0.014 0.000 1.076 86 E HN 0.348 nan 8.360 nan 0.000 0.395 87 V N 2.381 122.290 119.914 -0.009 0.000 2.769 87 V HA 0.741 4.861 4.120 0.000 0.000 0.312 87 V C -2.335 173.709 176.094 -0.084 0.000 1.058 87 V CA -2.649 59.634 62.300 -0.029 0.000 0.952 87 V CB 1.521 33.333 31.823 -0.019 0.000 1.019 87 V HN 0.526 nan 8.190 nan 0.000 0.445 88 P HA 0.258 nan 4.420 nan 0.000 0.271 88 P C -1.061 176.016 177.300 -0.372 0.000 1.218 88 P CA -0.248 62.640 63.100 -0.354 0.000 0.780 88 P CB 1.010 32.298 31.700 -0.686 0.000 0.901 89 R N 4.193 124.455 120.500 -0.396 0.000 2.272 89 R HA 0.465 4.805 4.340 0.000 0.000 0.323 89 R C -2.544 173.546 176.300 -0.350 0.000 1.002 89 R CA -2.518 53.388 56.100 -0.323 0.000 0.900 89 R CB -0.491 29.593 30.300 -0.359 0.000 1.151 89 R HN 0.272 nan 8.270 nan 0.000 0.507 90 P HA -0.011 nan 4.420 nan 0.000 0.266 90 P C -0.906 176.332 177.300 -0.102 0.000 1.186 90 P CA 0.284 63.317 63.100 -0.112 0.000 0.767 90 P CB 0.520 32.214 31.700 -0.010 0.000 0.820 91 L N 1.401 122.590 121.223 -0.056 0.000 2.371 91 L HA 0.433 4.773 4.340 0.000 0.000 0.262 91 L C -0.042 176.819 176.870 -0.015 0.000 1.006 91 L CA -0.857 53.952 54.840 -0.052 0.000 0.818 91 L CB 2.190 44.203 42.059 -0.077 0.000 1.354 91 L HN 0.283 nan 8.230 nan 0.000 0.415 92 D N 0.709 121.103 120.400 -0.009 0.000 2.313 92 D HA 0.073 4.713 4.640 0.000 0.000 0.239 92 D C 1.216 177.515 176.300 -0.001 0.000 1.142 92 D CA -0.040 53.959 54.000 -0.002 0.000 0.847 92 D CB 1.902 42.703 40.800 0.001 0.000 1.082 92 D HN 0.757 nan 8.370 nan 0.000 0.480 93 T N 0.981 115.535 114.554 0.000 0.000 2.684 93 T HA -0.284 4.066 4.350 0.000 0.000 0.267 93 T C 1.829 176.531 174.700 0.002 0.000 1.032 93 T CA 1.870 63.970 62.100 0.001 0.000 1.155 93 T CB -0.332 68.537 68.868 0.001 0.000 0.857 93 T HN 0.280 nan 8.240 nan 0.000 0.457 94 S N 1.459 117.161 115.700 0.003 0.000 2.465 94 S HA -0.064 4.406 4.470 0.000 0.000 0.241 94 S C 1.471 176.076 174.600 0.007 0.000 1.000 94 S CA 0.841 59.044 58.200 0.004 0.000 0.964 94 S CB -0.692 62.510 63.200 0.004 0.000 0.763 94 S HN 0.599 nan 8.310 nan 0.000 0.512 95 N N 0.630 119.335 118.700 0.008 0.000 2.251 95 N HA 0.261 5.001 4.740 0.000 0.000 0.217 95 N C -0.754 174.764 175.510 0.015 0.000 1.124 95 N CA 0.105 53.164 53.050 0.014 0.000 0.843 95 N CB 1.164 39.661 38.487 0.017 0.000 1.024 95 N HN 0.173 nan 8.380 nan 0.000 0.501 96 V N 0.108 120.028 119.914 0.010 0.000 3.114 96 V HA 0.451 4.571 4.120 0.000 0.000 0.308 96 V C -1.019 175.080 176.094 0.008 0.000 1.168 96 V CA -0.937 61.369 62.300 0.010 0.000 1.015 96 V CB 3.540 35.365 31.823 0.004 0.000 1.050 96 V HN 0.004 nan 8.190 nan 0.000 0.433 97 R N 2.908 123.414 120.500 0.010 0.000 2.561 97 R HA 0.671 5.011 4.340 0.000 0.000 0.297 97 R C -1.627 174.677 176.300 0.007 0.000 0.969 97 R CA -0.455 55.650 56.100 0.009 0.000 0.879 97 R CB 2.025 32.332 30.300 0.012 0.000 1.178 97 R HN 0.535 nan 8.270 nan 0.000 0.445 98 V N 4.003 123.919 119.914 0.002 0.000 2.521 98 V HA 0.032 4.152 4.120 0.000 0.000 0.286 98 V C 1.556 177.654 176.094 0.006 0.000 1.034 98 V CA 0.474 62.773 62.300 -0.002 0.000 1.045 98 V CB 1.097 32.911 31.823 -0.015 0.000 0.974 98 V HN 1.023 nan 8.190 nan 0.000 0.480 99 T N -0.738 113.821 114.554 0.008 0.000 2.990 99 T HA 0.156 4.506 4.350 0.000 0.000 0.250 99 T C 0.301 175.012 174.700 0.018 0.000 1.041 99 T CA 0.231 62.340 62.100 0.015 0.000 1.010 99 T CB 0.324 69.201 68.868 0.016 0.000 1.003 99 T HN 0.685 nan 8.240 nan 0.000 0.499 100 D N 0.227 120.633 120.400 0.009 0.000 2.878 100 D HA 0.311 4.951 4.640 0.000 0.000 0.211 100 D C -1.234 175.062 176.300 -0.007 0.000 1.271 100 D CA -0.460 53.546 54.000 0.010 0.000 0.845 100 D CB 2.135 42.943 40.800 0.014 0.000 1.679 100 D HN 0.204 nan 8.370 nan 0.000 0.536 101 L N 2.032 123.244 121.223 -0.017 0.000 2.360 101 L HA 0.424 4.764 4.340 0.000 0.000 0.271 101 L C 0.408 177.260 176.870 -0.029 0.000 1.057 101 L CA -0.837 53.975 54.840 -0.047 0.000 0.803 101 L CB 1.583 43.573 42.059 -0.114 0.000 1.207 101 L HN 0.352 nan 8.230 nan 0.000 0.445 102 D N 2.932 123.312 120.400 -0.034 0.000 2.233 102 D HA 0.309 4.949 4.640 0.000 0.000 0.240 102 D C -0.423 175.859 176.300 -0.030 0.000 1.074 102 D CA -0.322 53.665 54.000 -0.021 0.000 0.838 102 D CB 1.642 42.432 40.800 -0.017 0.000 1.124 102 D HN 0.436 nan 8.370 nan 0.000 0.475 103 L N 3.518 124.732 121.223 -0.016 0.000 3.209 103 L HA 0.220 4.560 4.340 0.000 0.000 0.279 103 L C 1.525 178.392 176.870 -0.006 0.000 1.301 103 L CA -0.364 54.466 54.840 -0.016 0.000 1.004 103 L CB 0.423 42.479 42.059 -0.004 0.000 1.402 103 L HN 0.355 nan 8.230 nan 0.000 0.577 104 E N 0.144 120.340 120.200 -0.008 0.000 2.058 104 E HA -0.176 4.174 4.350 0.000 0.000 0.194 104 E C 0.724 177.321 176.600 -0.005 0.000 0.997 104 E CA 0.961 57.359 56.400 -0.004 0.000 0.801 104 E CB 0.156 29.853 29.700 -0.005 0.000 0.746 104 E HN 0.376 nan 8.360 nan 0.000 0.450 105 D N 0.419 120.812 120.400 -0.011 0.000 2.455 105 D HA -0.067 4.573 4.640 0.000 0.000 0.241 105 D C 0.489 176.784 176.300 -0.009 0.000 1.138 105 D CA 0.398 54.390 54.000 -0.012 0.000 0.877 105 D CB 0.918 41.706 40.800 -0.020 0.000 1.187 105 D HN 0.090 nan 8.370 nan 0.000 0.451 106 E N 2.396 122.593 120.200 -0.005 0.000 2.158 106 E HA -0.095 4.255 4.350 0.000 0.000 0.191 106 E C 1.585 178.184 176.600 -0.002 0.000 0.982 106 E CA 0.601 57.001 56.400 -0.000 0.000 0.823 106 E CB 0.330 30.030 29.700 0.001 0.000 0.766 106 E HN 0.452 nan 8.360 nan 0.000 0.468 107 K N 0.972 121.366 120.400 -0.010 0.000 2.025 107 K HA -0.085 4.235 4.320 0.000 0.000 0.207 107 K C 2.288 178.874 176.600 -0.023 0.000 1.049 107 K CA 0.819 57.097 56.287 -0.015 0.000 0.933 107 K CB -0.100 32.389 32.500 -0.020 0.000 0.714 107 K HN -0.049 nan 8.250 nan 0.000 0.438 108 R N 1.693 122.173 120.500 -0.033 0.000 2.083 108 R HA -0.222 4.118 4.340 0.000 0.000 0.237 108 R C 2.210 178.483 176.300 -0.044 0.000 1.137 108 R CA 1.957 58.027 56.100 -0.051 0.000 0.951 108 R CB -0.114 30.150 30.300 -0.061 0.000 0.851 108 R HN 0.261 nan 8.270 nan 0.000 0.434 109 E N -0.301 119.885 120.200 -0.023 0.000 2.118 109 E HA -0.221 4.129 4.350 0.000 0.000 0.195 109 E C 1.722 178.344 176.600 0.036 0.000 0.992 109 E CA 1.328 57.733 56.400 0.009 0.000 0.804 109 E CB -0.109 29.607 29.700 0.027 0.000 0.741 109 E HN 0.483 nan 8.360 nan 0.000 0.458 110 A N 1.327 124.158 122.820 0.020 0.000 1.835 110 A HA -0.201 4.119 4.320 0.000 0.000 0.215 110 A C 2.185 179.785 177.584 0.027 0.000 1.199 110 A CA 1.756 53.808 52.037 0.024 0.000 0.615 110 A CB -0.649 18.357 19.000 0.011 0.000 0.838 110 A HN 0.207 nan 8.150 nan 0.000 0.444 111 R N -0.724 119.779 120.500 0.006 0.000 2.117 111 R HA -0.132 4.208 4.340 0.000 0.000 0.243 111 R C 2.131 178.441 176.300 0.018 0.000 1.143 111 R CA 1.506 57.607 56.100 0.002 0.000 0.968 111 R CB -0.613 29.674 30.300 -0.021 0.000 0.863 111 R HN 0.541 nan 8.270 nan 0.000 0.444 112 L N 0.609 121.840 121.223 0.013 0.000 2.042 112 L HA -0.235 4.105 4.340 0.000 0.000 0.210 112 L C 2.071 179.061 176.870 0.199 0.000 1.076 112 L CA 1.608 56.469 54.840 0.035 0.000 0.749 112 L CB -0.216 41.777 42.059 -0.110 0.000 0.893 112 L HN 0.326 nan 8.230 nan 0.000 0.432 113 E N -0.805 119.507 120.200 0.187 0.000 2.140 113 E HA -0.038 4.312 4.350 0.000 0.000 0.191 113 E C 0.929 177.575 176.600 0.078 0.000 0.973 113 E CA 0.490 56.983 56.400 0.156 0.000 0.829 113 E CB 0.066 29.835 29.700 0.116 0.000 0.781 113 E HN 0.405 nan 8.360 nan 0.000 0.466 114 S N 2.090 117.823 115.700 0.056 0.000 2.509 114 S HA -0.044 4.426 4.470 0.000 0.000 0.287 114 S C 0.956 175.576 174.600 0.034 0.000 1.248 114 S CA -0.108 58.112 58.200 0.034 0.000 1.089 114 S CB 0.805 64.019 63.200 0.023 0.000 0.900 114 S HN 0.322 nan 8.310 nan 0.000 0.496 115 E N 2.202 122.419 120.200 0.027 0.000 2.077 115 E HA -0.226 4.124 4.350 0.000 0.000 0.193 115 E C 0.598 177.209 176.600 0.019 0.000 0.989 115 E CA 1.223 57.638 56.400 0.025 0.000 0.800 115 E CB -0.357 29.353 29.700 0.017 0.000 0.746 115 E HN 0.676 nan 8.360 nan 0.000 0.452 116 D N 1.005 121.414 120.400 0.015 0.000 2.403 116 D HA -0.024 4.616 4.640 0.000 0.000 0.227 116 D C -0.100 176.207 176.300 0.011 0.000 0.995 116 D CA 0.817 54.824 54.000 0.012 0.000 0.928 116 D CB -0.017 40.789 40.800 0.009 0.000 0.887 116 D HN 0.250 nan 8.370 nan 0.000 0.529 117 D N -0.789 119.619 120.400 0.014 0.000 2.523 117 D HA 0.283 4.923 4.640 0.000 0.000 0.236 117 D C -0.590 175.716 176.300 0.010 0.000 1.094 117 D CA -0.403 53.602 54.000 0.009 0.000 0.942 117 D CB 2.421 43.225 40.800 0.007 0.000 1.447 117 D HN -0.097 nan 8.370 nan 0.000 0.479 118 S N -0.417 115.283 115.700 0.001 0.000 2.538 118 S HA 0.866 5.336 4.470 0.000 0.000 0.288 118 S C -0.611 173.975 174.600 -0.023 0.000 1.108 118 S CA -0.766 57.431 58.200 -0.004 0.000 0.971 118 S CB 2.048 65.246 63.200 -0.002 0.000 1.041 118 S HN 0.535 nan 8.310 nan 0.000 0.483 119 A N 0.000 122.798 122.820 -0.036 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.999 52.037 -0.062 0.000 0.836 119 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486