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 3cd6_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 58.200 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 2.164 122.564 120.400 -0.001 0.000 2.314 2 K HA 0.182 4.502 4.320 0.000 0.000 0.198 2 K C 0.176 176.776 176.600 -0.001 0.000 1.045 2 K CA 0.052 56.338 56.287 -0.001 0.000 0.988 2 K CB -0.164 32.336 32.500 -0.000 0.000 0.783 2 K HN 0.633 nan 8.250 nan 0.000 0.484 3 Q N 2.033 121.833 119.800 -0.001 0.000 2.262 3 Q HA 0.053 4.393 4.340 0.000 0.000 0.272 3 Q C -1.990 174.010 176.000 -0.001 0.000 1.076 3 Q CA -1.533 54.270 55.803 -0.001 0.000 0.905 3 Q CB 0.950 29.688 28.738 -0.001 0.000 1.182 3 Q HN 0.059 nan 8.270 nan 0.000 0.390 4 P HA -0.213 nan 4.420 nan 0.000 0.216 4 P C 0.287 177.586 177.300 -0.002 0.000 1.150 4 P CA 1.240 64.339 63.100 -0.002 0.000 0.843 4 P CB 0.342 32.042 31.700 -0.001 0.000 0.787 5 D N -0.909 119.490 120.400 -0.002 0.000 2.117 5 D HA -0.116 4.524 4.640 0.000 0.000 0.198 5 D C 1.852 178.151 176.300 -0.003 0.000 0.982 5 D CA 1.112 55.111 54.000 -0.002 0.000 0.828 5 D CB -0.359 40.441 40.800 -0.002 0.000 0.967 5 D HN 0.169 nan 8.370 nan 0.000 0.464 6 K N 0.137 120.535 120.400 -0.003 0.000 2.097 6 K HA -0.073 4.247 4.320 0.000 0.000 0.205 6 K C 2.112 178.709 176.600 -0.005 0.000 1.050 6 K CA 0.635 56.920 56.287 -0.003 0.000 0.938 6 K CB 0.061 32.559 32.500 -0.002 0.000 0.718 6 K HN 0.145 nan 8.250 nan 0.000 0.442 7 Q N 0.761 120.558 119.800 -0.005 0.000 2.020 7 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 7 Q C 2.120 178.116 176.000 -0.008 0.000 0.982 7 Q CA 1.481 57.281 55.803 -0.006 0.000 0.838 7 Q CB -0.232 28.503 28.738 -0.005 0.000 0.899 7 Q HN 0.286 nan 8.270 nan 0.000 0.423 8 R N 0.546 121.043 120.500 -0.007 0.000 2.120 8 R HA -0.095 4.245 4.340 0.000 0.000 0.234 8 R C 2.368 178.662 176.300 -0.009 0.000 1.123 8 R CA 0.973 57.069 56.100 -0.007 0.000 0.975 8 R CB -0.101 30.196 30.300 -0.005 0.000 0.866 8 R HN 0.170 nan 8.270 nan 0.000 0.446 9 K N 0.540 120.936 120.400 -0.008 0.000 2.002 9 K HA -0.129 4.191 4.320 0.000 0.000 0.209 9 K C 2.159 178.753 176.600 -0.011 0.000 1.048 9 K CA 1.913 58.195 56.287 -0.008 0.000 0.930 9 K CB -0.053 32.443 32.500 -0.006 0.000 0.714 9 K HN 0.186 nan 8.250 nan 0.000 0.438 10 S N 0.466 116.159 115.700 -0.011 0.000 2.442 10 S HA -0.168 4.302 4.470 0.000 0.000 0.236 10 S C 1.790 176.377 174.600 -0.022 0.000 1.007 10 S CA 0.984 59.175 58.200 -0.015 0.000 0.965 10 S CB -0.165 63.027 63.200 -0.013 0.000 0.773 10 S HN 0.357 nan 8.310 nan 0.000 0.504 11 Q N 0.548 120.336 119.800 -0.021 0.000 2.123 11 Q HA 0.183 4.523 4.340 0.000 0.000 0.196 11 Q C 2.484 178.467 176.000 -0.028 0.000 0.958 11 Q CA 0.640 56.427 55.803 -0.026 0.000 0.841 11 Q CB -0.050 28.675 28.738 -0.020 0.000 0.915 11 Q HN 0.536 nan 8.270 nan 0.000 0.455 12 R N 0.296 120.783 120.500 -0.021 0.000 2.153 12 R HA 0.049 4.389 4.340 0.000 0.000 0.218 12 R C 1.379 177.666 176.300 -0.022 0.000 1.072 12 R CA 0.714 56.802 56.100 -0.021 0.000 0.990 12 R CB 0.210 30.501 30.300 -0.015 0.000 0.889 12 R HN 0.049 nan 8.270 nan 0.000 0.452 13 R N 0.215 120.703 120.500 -0.020 0.000 2.468 13 R HA 0.271 4.611 4.340 0.000 0.000 0.280 13 R C -0.226 176.062 176.300 -0.021 0.000 0.963 13 R CA -0.260 55.830 56.100 -0.017 0.000 1.083 13 R CB 1.123 31.417 30.300 -0.011 0.000 1.200 13 R HN 0.005 nan 8.270 nan 0.000 0.541 14 A N 2.754 125.554 122.820 -0.034 0.000 2.477 14 A HA 0.282 4.602 4.320 0.000 0.000 0.246 14 A C -2.128 175.427 177.584 -0.049 0.000 1.078 14 A CA -1.052 50.955 52.037 -0.050 0.000 0.770 14 A CB 0.052 19.008 19.000 -0.074 0.000 1.011 14 A HN -0.035 nan 8.150 nan 0.000 0.494 15 P HA 0.122 nan 4.420 nan 0.000 0.272 15 P C 1.073 178.364 177.300 -0.015 0.000 1.230 15 P CA -0.461 62.653 63.100 0.023 0.000 0.788 15 P CB 0.448 32.232 31.700 0.140 0.000 0.949 16 L N 1.116 122.348 121.223 0.015 0.000 2.064 16 L HA -0.284 4.056 4.340 0.000 0.000 0.216 16 L C 2.490 179.296 176.870 -0.107 0.000 1.077 16 L CA 1.756 56.563 54.840 -0.054 0.000 0.766 16 L CB -0.884 41.158 42.059 -0.028 0.000 0.890 16 L HN 0.661 nan 8.230 nan 0.000 0.435 17 H N -0.738 118.295 119.070 -0.061 0.000 2.495 17 H HA -0.078 4.478 4.556 0.000 0.000 0.287 17 H C 1.458 176.829 175.328 0.071 0.000 1.033 17 H CA 1.177 57.254 56.048 0.048 0.000 1.307 17 H CB -0.211 29.603 29.762 0.088 0.000 1.401 17 H HN 0.491 nan 8.280 nan 0.000 0.555 18 E N 0.638 120.496 120.200 -0.570 0.000 2.478 18 E HA 0.080 4.430 4.350 0.000 0.000 0.194 18 E C 1.732 178.214 176.600 -0.196 0.000 1.045 18 E CA -0.238 55.918 56.400 -0.406 0.000 0.868 18 E CB 0.328 29.781 29.700 -0.412 0.000 0.885 18 E HN 0.451 nan 8.360 nan 0.000 0.505 19 R N -0.084 120.290 120.500 -0.210 0.000 2.299 19 R HA 0.035 4.375 4.340 0.000 0.000 0.197 19 R C 1.536 177.741 176.300 -0.159 0.000 0.971 19 R CA 0.213 56.208 56.100 -0.175 0.000 1.030 19 R CB 0.103 30.292 30.300 -0.184 0.000 0.932 19 R HN 0.236 nan 8.270 nan 0.000 0.477 20 H N 1.790 120.825 119.070 -0.058 0.000 2.389 20 H HA -0.092 4.464 4.556 0.000 0.000 0.299 20 H C 1.794 177.097 175.328 -0.042 0.000 1.081 20 H CA 1.373 57.397 56.048 -0.041 0.000 1.345 20 H CB 0.187 29.931 29.762 -0.030 0.000 1.393 20 H HN 0.248 nan 8.280 nan 0.000 0.520 21 K N 1.037 121.479 120.400 0.070 0.000 2.442 21 K HA -0.092 4.228 4.320 0.000 0.000 0.198 21 K C 1.417 178.019 176.600 0.003 0.000 1.042 21 K CA 1.014 57.316 56.287 0.024 0.000 0.958 21 K CB 0.017 32.518 32.500 0.002 0.000 0.766 21 K HN 0.328 nan 8.250 nan 0.000 0.474 22 Q N 1.021 120.815 119.800 -0.010 0.000 2.424 22 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 22 Q C 1.104 177.096 176.000 -0.012 0.000 0.933 22 Q CA 0.700 56.492 55.803 -0.019 0.000 0.929 22 Q CB 0.774 29.490 28.738 -0.037 0.000 1.037 22 Q HN 0.352 nan 8.270 nan 0.000 0.511 23 V N -1.821 118.092 119.914 -0.001 0.000 2.982 23 V HA 0.337 4.457 4.120 0.000 0.000 0.368 23 V C 0.017 176.116 176.094 0.009 0.000 1.350 23 V CA -0.478 61.823 62.300 0.002 0.000 1.251 23 V CB -0.328 31.496 31.823 0.001 0.000 1.284 23 V HN 0.055 nan 8.190 nan 0.000 0.533 24 R N 1.571 122.076 120.500 0.007 0.000 2.357 24 R HA 0.809 5.149 4.340 0.000 0.000 0.296 24 R C 0.004 176.306 176.300 0.002 0.000 1.052 24 R CA 0.439 56.542 56.100 0.004 0.000 0.988 24 R CB 1.759 32.061 30.300 0.004 0.000 1.025 24 R HN 0.592 nan 8.270 nan 0.000 0.469 25 A N 1.694 124.515 122.820 0.001 0.000 2.384 25 A HA 0.418 4.738 4.320 0.000 0.000 0.312 25 A C -0.326 177.262 177.584 0.005 0.000 1.113 25 A CA -0.609 51.431 52.037 0.004 0.000 0.779 25 A CB 1.842 20.844 19.000 0.004 0.000 1.307 25 A HN 0.570 nan 8.150 nan 0.000 0.436 26 T N 1.037 115.597 114.554 0.010 0.000 2.919 26 T HA 0.461 4.811 4.350 0.000 0.000 0.302 26 T C 0.028 174.738 174.700 0.017 0.000 1.031 26 T CA 0.068 62.176 62.100 0.013 0.000 1.127 26 T CB -0.491 68.386 68.868 0.015 0.000 0.952 26 T HN 0.399 nan 8.240 nan 0.000 0.540 27 L N 3.683 124.920 121.223 0.023 0.000 2.421 27 L HA 0.414 4.754 4.340 0.000 0.000 0.263 27 L C 1.167 178.058 176.870 0.036 0.000 1.122 27 L CA -0.864 53.996 54.840 0.034 0.000 0.804 27 L CB 1.336 43.425 42.059 0.052 0.000 1.150 27 L HN 0.798 nan 8.230 nan 0.000 0.457 28 S N 0.715 116.439 115.700 0.041 0.000 2.608 28 S HA 0.228 4.698 4.470 0.000 0.000 0.261 28 S C 1.093 175.715 174.600 0.036 0.000 1.314 28 S CA -0.140 58.081 58.200 0.035 0.000 0.992 28 S CB 1.212 64.433 63.200 0.036 0.000 0.935 28 S HN 0.701 nan 8.310 nan 0.000 0.564 29 A N 0.773 123.609 122.820 0.026 0.000 1.940 29 A HA -0.111 4.209 4.320 0.000 0.000 0.219 29 A C 1.756 179.352 177.584 0.019 0.000 1.176 29 A CA 1.804 53.854 52.037 0.021 0.000 0.631 29 A CB -1.079 17.930 19.000 0.014 0.000 0.814 29 A HN 0.861 nan 8.150 nan 0.000 0.446 30 D N -0.028 120.384 120.400 0.021 0.000 2.117 30 D HA -0.071 4.569 4.640 0.000 0.000 0.198 30 D C 1.868 178.180 176.300 0.019 0.000 0.982 30 D CA 0.990 54.997 54.000 0.012 0.000 0.828 30 D CB -0.317 40.491 40.800 0.013 0.000 0.967 30 D HN 0.458 nan 8.370 nan 0.000 0.464 31 L N 0.214 121.476 121.223 0.065 0.000 2.291 31 L HA 0.005 4.345 4.340 0.000 0.000 0.214 31 L C 2.452 179.417 176.870 0.159 0.000 1.120 31 L CA 0.599 55.530 54.840 0.151 0.000 0.799 31 L CB -0.072 42.099 42.059 0.188 0.000 0.925 31 L HN -0.083 nan 8.230 nan 0.000 0.446 32 R N -0.164 120.388 120.500 0.086 0.000 2.090 32 R HA -0.160 4.180 4.340 0.000 0.000 0.228 32 R C 2.166 178.490 176.300 0.040 0.000 1.110 32 R CA 1.114 57.256 56.100 0.070 0.000 0.973 32 R CB -0.041 30.285 30.300 0.044 0.000 0.869 32 R HN 0.183 nan 8.270 nan 0.000 0.440 33 E N 1.137 121.342 120.200 0.007 0.000 2.107 33 E HA -0.174 4.176 4.350 0.000 0.000 0.191 33 E C 1.700 178.254 176.600 -0.077 0.000 0.982 33 E CA 1.311 57.696 56.400 -0.025 0.000 0.809 33 E CB 0.092 29.776 29.700 -0.028 0.000 0.756 33 E HN 0.264 nan 8.360 nan 0.000 0.459 34 E N -1.430 118.685 120.200 -0.142 0.000 2.072 34 E HA -0.153 4.197 4.350 0.000 0.000 0.190 34 E C 1.062 177.360 176.600 -0.503 0.000 0.982 34 E CA 0.999 57.176 56.400 -0.371 0.000 0.803 34 E CB -0.026 29.343 29.700 -0.551 0.000 0.755 34 E HN 0.443 nan 8.360 nan 0.000 0.453 35 Y N -1.420 118.879 120.300 -0.001 0.000 2.442 35 Y HA 0.297 4.847 4.550 0.000 0.000 0.250 35 Y C 1.266 177.164 175.900 -0.002 0.000 1.113 35 Y CA 0.135 58.234 58.100 -0.002 0.000 1.273 35 Y CB 1.419 39.878 38.460 -0.003 0.000 1.138 35 Y HN 0.158 nan 8.280 nan 0.000 0.522 36 G N 1.149 110.009 108.800 0.100 0.000 2.198 36 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 36 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 36 G C -0.230 174.709 174.900 0.066 0.000 1.042 36 G CA 0.085 45.223 45.100 0.063 0.000 0.791 36 G HN 0.409 nan 8.290 nan 0.000 0.502 37 Q N -2.074 117.775 119.800 0.082 0.000 2.423 37 Q HA 0.634 4.974 4.340 0.000 0.000 0.278 37 Q C 0.991 177.021 176.000 0.049 0.000 1.097 37 Q CA -0.982 54.856 55.803 0.057 0.000 0.809 37 Q CB 1.612 30.383 28.738 0.054 0.000 1.391 37 Q HN 0.181 nan 8.270 nan 0.000 0.428 38 R N 0.631 121.151 120.500 0.032 0.000 2.156 38 R HA 0.086 4.426 4.340 0.000 0.000 0.207 38 R C 0.128 176.442 176.300 0.024 0.000 1.040 38 R CA 0.912 57.028 56.100 0.027 0.000 1.013 38 R CB 0.481 30.793 30.300 0.019 0.000 0.931 38 R HN 0.675 nan 8.270 nan 0.000 0.465 39 N N -0.938 117.772 118.700 0.017 0.000 2.761 39 N HA 0.377 5.117 4.740 0.000 0.000 0.283 39 N C -1.569 173.937 175.510 -0.005 0.000 1.377 39 N CA -0.755 52.300 53.050 0.007 0.000 0.791 39 N CB 2.207 40.697 38.487 0.005 0.000 1.540 39 N HN -0.095 nan 8.380 nan 0.000 0.539 40 V N -0.600 119.304 119.914 -0.016 0.000 3.204 40 V HA 0.349 4.469 4.120 0.000 0.000 0.298 40 V C -1.205 174.872 176.094 -0.028 0.000 1.328 40 V CA -0.874 61.404 62.300 -0.036 0.000 1.035 40 V CB 2.474 34.258 31.823 -0.064 0.000 1.095 40 V HN 0.697 nan 8.190 nan 0.000 0.442 41 R N 2.529 123.007 120.500 -0.037 0.000 2.347 41 R HA 0.388 4.728 4.340 0.000 0.000 0.304 41 R C -0.980 175.306 176.300 -0.023 0.000 1.072 41 R CA -0.025 56.064 56.100 -0.018 0.000 0.980 41 R CB 0.849 31.130 30.300 -0.032 0.000 0.986 41 R HN 0.571 nan 8.270 nan 0.000 0.448 42 V N 6.249 126.158 119.914 -0.007 0.000 2.521 42 V HA 0.094 4.214 4.120 0.000 0.000 0.286 42 V C 0.938 177.027 176.094 -0.009 0.000 1.034 42 V CA 0.024 62.317 62.300 -0.011 0.000 1.045 42 V CB 0.552 32.371 31.823 -0.007 0.000 0.974 42 V HN 0.706 nan 8.190 nan 0.000 0.480 43 N N 2.825 121.515 118.700 -0.018 0.000 2.459 43 N HA 0.463 5.203 4.740 0.000 0.000 0.288 43 N C 0.756 176.258 175.510 -0.012 0.000 1.186 43 N CA -0.284 52.756 53.050 -0.016 0.000 0.917 43 N CB 2.067 40.538 38.487 -0.027 0.000 1.219 43 N HN 0.669 nan 8.380 nan 0.000 0.525 44 A N 0.233 123.048 122.820 -0.009 0.000 2.255 44 A HA 0.102 4.422 4.320 0.000 0.000 0.206 44 A C 1.370 178.951 177.584 -0.004 0.000 1.193 44 A CA 1.064 53.098 52.037 -0.006 0.000 0.794 44 A CB -0.602 18.395 19.000 -0.005 0.000 0.794 44 A HN 0.757 nan 8.150 nan 0.000 0.481 45 G N -1.218 107.577 108.800 -0.008 0.000 2.833 45 G HA2 0.185 4.145 3.960 0.000 0.000 0.214 45 G HA3 0.185 4.145 3.960 0.000 0.000 0.214 45 G C -0.150 174.747 174.900 -0.006 0.000 1.075 45 G CA -0.090 45.006 45.100 -0.006 0.000 0.799 45 G HN 0.358 nan 8.290 nan 0.000 0.541 46 D N 1.381 121.775 120.400 -0.009 0.000 2.378 46 D HA 0.311 4.951 4.640 0.000 0.000 0.238 46 D C 0.117 176.416 176.300 -0.001 0.000 1.180 46 D CA 0.792 54.787 54.000 -0.008 0.000 0.895 46 D CB 0.926 41.718 40.800 -0.013 0.000 1.192 46 D HN -0.081 nan 8.370 nan 0.000 0.438 47 T N 0.604 115.160 114.554 0.003 0.000 2.824 47 T HA 0.528 4.878 4.350 0.000 0.000 0.280 47 T C -0.246 174.459 174.700 0.009 0.000 0.995 47 T CA -0.600 61.504 62.100 0.007 0.000 1.009 47 T CB 1.537 70.412 68.868 0.011 0.000 0.955 47 T HN 0.014 nan 8.240 nan 0.000 0.452 48 V N 2.889 122.809 119.914 0.009 0.000 2.876 48 V HA 0.537 4.657 4.120 0.000 0.000 0.312 48 V C -0.909 175.195 176.094 0.016 0.000 1.085 48 V CA -1.018 61.289 62.300 0.011 0.000 0.945 48 V CB 2.332 34.160 31.823 0.007 0.000 1.017 48 V HN 1.011 nan 8.190 nan 0.000 0.428 49 E N 3.500 123.713 120.200 0.021 0.000 2.187 49 E HA 0.661 5.011 4.350 0.000 0.000 0.268 49 E C -1.420 175.200 176.600 0.033 0.000 0.896 49 E CA -0.741 55.676 56.400 0.028 0.000 0.766 49 E CB 2.040 31.756 29.700 0.027 0.000 1.142 49 E HN 0.310 nan 8.360 nan 0.000 0.408 50 V N 5.317 125.259 119.914 0.046 0.000 2.455 50 V HA 0.038 4.158 4.120 0.000 0.000 0.273 50 V C 0.931 177.059 176.094 0.057 0.000 1.045 50 V CA -0.155 62.181 62.300 0.060 0.000 0.976 50 V CB 0.458 32.339 31.823 0.097 0.000 0.993 50 V HN 0.830 nan 8.190 nan 0.000 0.475 51 L N 3.641 124.893 121.223 0.047 0.000 2.463 51 L HA 0.225 4.565 4.340 0.000 0.000 0.219 51 L C 2.108 179.001 176.870 0.038 0.000 1.088 51 L CA 0.341 55.203 54.840 0.038 0.000 0.849 51 L CB -0.073 42.004 42.059 0.029 0.000 1.012 51 L HN 0.562 nan 8.230 nan 0.000 0.468 52 R N -0.395 120.133 120.500 0.047 0.000 2.320 52 R HA 0.266 4.606 4.340 0.000 0.000 0.193 52 R C 1.209 177.538 176.300 0.049 0.000 0.885 52 R CA 0.715 56.840 56.100 0.042 0.000 1.085 52 R CB -0.331 29.990 30.300 0.035 0.000 1.253 52 R HN 0.195 nan 8.270 nan 0.000 0.636 53 G N 0.954 109.802 108.800 0.080 0.000 2.529 53 G HA2 -0.094 3.866 3.960 0.000 0.000 0.234 53 G HA3 -0.094 3.866 3.960 0.000 0.000 0.234 53 G C 0.393 175.313 174.900 0.034 0.000 1.527 53 G CA 0.016 45.168 45.100 0.087 0.000 1.062 53 G HN 0.043 nan 8.290 nan 0.000 0.558 54 D N -0.703 119.687 120.400 -0.016 0.000 2.317 54 D HA 0.025 4.665 4.640 0.000 0.000 0.211 54 D C 1.398 177.458 176.300 -0.399 0.000 0.966 54 D CA 0.580 54.437 54.000 -0.240 0.000 0.876 54 D CB 0.091 40.653 40.800 -0.396 0.000 0.927 54 D HN 0.219 nan 8.370 nan 0.000 0.519 55 F N 0.821 120.773 119.950 0.003 0.000 2.639 55 F HA 0.324 4.851 4.527 0.000 0.000 0.300 55 F C 1.017 176.820 175.800 0.005 0.000 1.109 55 F CA -0.616 57.386 58.000 0.003 0.000 1.335 55 F CB -0.062 38.940 39.000 0.004 0.000 1.014 55 F HN -0.248 nan 8.300 nan 0.000 0.537 56 A N 0.454 123.334 122.820 0.100 0.000 2.546 56 A HA 0.408 4.728 4.320 0.000 0.000 0.243 56 A C 1.417 179.034 177.584 0.055 0.000 1.063 56 A CA 0.741 52.820 52.037 0.070 0.000 0.757 56 A CB -0.662 18.359 19.000 0.036 0.000 0.991 56 A HN 0.997 nan 8.150 nan 0.000 0.503 57 G N 1.655 110.489 108.800 0.056 0.000 2.165 57 G HA2 -0.142 3.818 3.960 0.000 0.000 0.226 57 G HA3 -0.142 3.818 3.960 0.000 0.000 0.226 57 G C -0.251 174.681 174.900 0.053 0.000 1.035 57 G CA 0.310 45.436 45.100 0.044 0.000 0.744 57 G HN 0.864 nan 8.290 nan 0.000 0.501 58 E N -0.180 120.063 120.200 0.072 0.000 2.266 58 E HA 0.433 4.783 4.350 0.000 0.000 0.268 58 E C -0.387 176.246 176.600 0.054 0.000 0.879 58 E CA -0.692 55.753 56.400 0.075 0.000 0.762 58 E CB 1.742 31.516 29.700 0.124 0.000 1.199 58 E HN 0.420 nan 8.360 nan 0.000 0.422 59 E N 0.374 120.598 120.200 0.040 0.000 2.212 59 E HA 0.712 5.062 4.350 0.000 0.000 0.270 59 E C -0.406 176.205 176.600 0.019 0.000 0.956 59 E CA -0.804 55.612 56.400 0.027 0.000 0.825 59 E CB 2.140 31.853 29.700 0.023 0.000 1.167 59 E HN 0.646 nan 8.360 nan 0.000 0.400 60 G N 1.113 109.920 108.800 0.011 0.000 2.387 60 G HA2 0.082 4.042 3.960 0.000 0.000 0.294 60 G HA3 0.082 4.042 3.960 0.000 0.000 0.294 60 G C -1.423 173.478 174.900 0.001 0.000 1.509 60 G CA -0.783 44.319 45.100 0.003 0.000 0.806 60 G HN 0.392 nan 8.290 nan 0.000 0.546 61 E N -0.254 119.945 120.200 -0.001 0.000 2.313 61 E HA 0.368 4.718 4.350 0.000 0.000 0.276 61 E C 0.024 176.624 176.600 0.001 0.000 1.031 61 E CA -0.410 55.991 56.400 0.001 0.000 0.857 61 E CB 1.603 31.304 29.700 0.002 0.000 1.040 61 E HN 0.205 nan 8.360 nan 0.000 0.408 62 V N 6.771 126.687 119.914 0.003 0.000 2.381 62 V HA -0.059 4.061 4.120 0.000 0.000 0.257 62 V C 1.368 177.470 176.094 0.013 0.000 1.057 62 V CA -0.018 62.286 62.300 0.007 0.000 1.013 62 V CB 0.051 31.875 31.823 0.001 0.000 1.069 62 V HN 0.687 nan 8.190 nan 0.000 0.484 63 I N 3.108 123.695 120.570 0.029 0.000 2.439 63 I HA 0.039 4.209 4.170 0.000 0.000 0.251 63 I C 0.972 177.114 176.117 0.042 0.000 1.139 63 I CA 1.044 62.367 61.300 0.039 0.000 1.438 63 I CB -0.880 37.149 38.000 0.049 0.000 1.085 63 I HN 0.719 nan 8.210 nan 0.000 0.427 64 N N -0.844 117.877 118.700 0.036 0.000 2.484 64 N HA 0.470 5.210 4.740 0.000 0.000 0.269 64 N C -1.610 173.837 175.510 -0.105 0.000 1.237 64 N CA -0.338 52.689 53.050 -0.038 0.000 0.838 64 N CB 2.376 40.829 38.487 -0.057 0.000 1.593 64 N HN -0.260 nan 8.380 nan 0.000 0.485 65 V N 1.733 121.582 119.914 -0.109 0.000 2.524 65 V HA 0.365 4.485 4.120 0.000 0.000 0.297 65 V C -1.231 174.793 176.094 -0.116 0.000 1.035 65 V CA -0.691 61.548 62.300 -0.102 0.000 0.867 65 V CB 1.419 33.217 31.823 -0.041 0.000 1.004 65 V HN 0.693 nan 8.190 nan 0.000 0.426 66 D N 3.862 124.172 120.400 -0.150 0.000 2.392 66 D HA 0.415 5.055 4.640 0.000 0.000 0.228 66 D C 0.804 177.046 176.300 -0.097 0.000 1.074 66 D CA -0.240 53.683 54.000 -0.128 0.000 0.838 66 D CB 1.728 42.432 40.800 -0.160 0.000 1.067 66 D HN 0.406 nan 8.370 nan 0.000 0.511 67 L N 2.570 123.738 121.223 -0.092 0.000 2.217 67 L HA -0.039 4.301 4.340 0.000 0.000 0.211 67 L C 1.783 178.596 176.870 -0.096 0.000 1.107 67 L CA 0.464 55.237 54.840 -0.111 0.000 0.783 67 L CB -0.026 41.934 42.059 -0.165 0.000 0.919 67 L HN 0.420 nan 8.230 nan 0.000 0.442 68 D N 0.972 121.325 120.400 -0.078 0.000 2.077 68 D HA -0.177 4.463 4.640 0.000 0.000 0.196 68 D C 1.875 178.145 176.300 -0.051 0.000 0.986 68 D CA 1.455 55.419 54.000 -0.060 0.000 0.829 68 D CB 0.204 40.975 40.800 -0.049 0.000 0.983 68 D HN 0.132 nan 8.370 nan 0.000 0.453 69 K N -0.295 120.074 120.400 -0.051 0.000 2.444 69 K HA 0.331 4.651 4.320 0.000 0.000 0.193 69 K C 0.457 177.033 176.600 -0.042 0.000 1.024 69 K CA 0.506 56.769 56.287 -0.040 0.000 1.077 69 K CB 0.426 32.906 32.500 -0.034 0.000 0.833 69 K HN 0.163 nan 8.250 nan 0.000 0.517 70 A N 1.021 123.809 122.820 -0.054 0.000 2.560 70 A HA -0.159 4.161 4.320 0.000 0.000 0.299 70 A C -0.143 177.416 177.584 -0.042 0.000 1.484 70 A CA 0.699 52.706 52.037 -0.050 0.000 0.749 70 A CB -1.730 17.244 19.000 -0.042 0.000 1.072 70 A HN 0.151 nan 8.150 nan 0.000 0.426 71 V N 0.579 120.459 119.914 -0.057 0.000 3.114 71 V HA 0.838 4.958 4.120 0.000 0.000 0.308 71 V C -0.183 175.858 176.094 -0.089 0.000 1.168 71 V CA -0.247 62.023 62.300 -0.049 0.000 1.015 71 V CB 2.302 34.108 31.823 -0.029 0.000 1.050 71 V HN 1.137 nan 8.190 nan 0.000 0.433 72 I N 0.881 121.418 120.570 -0.054 0.000 2.740 72 I HA 0.694 4.864 4.170 0.000 0.000 0.303 72 I C -1.196 174.946 176.117 0.042 0.000 1.044 72 I CA -0.721 60.540 61.300 -0.066 0.000 1.064 72 I CB 2.273 40.256 38.000 -0.028 0.000 1.249 72 I HN 0.527 nan 8.210 nan 0.000 0.433 73 H N 4.052 123.096 119.070 -0.045 0.000 2.519 73 H HA 0.634 5.190 4.556 0.000 0.000 0.316 73 H C -0.651 174.639 175.328 -0.064 0.000 1.065 73 H CA -0.800 55.211 56.048 -0.062 0.000 1.264 73 H CB 1.952 31.684 29.762 -0.051 0.000 1.413 73 H HN 0.416 nan 8.280 nan 0.000 0.465 74 V N 2.816 122.744 119.914 0.024 0.000 2.667 74 V HA 0.118 4.238 4.120 0.000 0.000 0.308 74 V C 0.613 176.671 176.094 -0.061 0.000 1.048 74 V CA -1.056 61.231 62.300 -0.022 0.000 0.928 74 V CB 2.187 33.986 31.823 -0.041 0.000 1.004 74 V HN 0.730 nan 8.190 nan 0.000 0.444 75 E N 2.769 122.946 120.200 -0.039 0.000 2.465 75 E HA -0.015 4.335 4.350 0.000 0.000 0.260 75 E C 0.125 176.689 176.600 -0.060 0.000 0.980 75 E CA 0.447 56.821 56.400 -0.044 0.000 0.927 75 E CB 0.183 29.871 29.700 -0.020 0.000 0.934 75 E HN 0.754 nan 8.360 nan 0.000 0.459 76 D N 1.557 121.916 120.400 -0.067 0.000 2.978 76 D HA -0.177 4.463 4.640 0.000 0.000 0.205 76 D C -0.421 175.810 176.300 -0.115 0.000 1.093 76 D CA 0.841 54.808 54.000 -0.056 0.000 1.006 76 D CB -1.072 39.724 40.800 -0.007 0.000 1.116 76 D HN 0.214 nan 8.370 nan 0.000 0.419 77 V N 1.994 121.757 119.914 -0.252 0.000 2.162 77 V HA 0.252 4.372 4.120 0.000 0.000 0.255 77 V C 0.980 176.726 176.094 -0.580 0.000 1.304 77 V CA 0.636 62.553 62.300 -0.639 0.000 1.198 77 V CB 0.434 31.895 31.823 -0.603 0.000 1.333 77 V HN 0.302 nan 8.190 nan 0.000 0.493 78 T N 1.485 115.825 114.554 -0.356 0.000 2.940 78 T HA 0.827 5.177 4.350 0.000 0.000 0.288 78 T C -0.722 173.982 174.700 0.005 0.000 1.045 78 T CA -0.838 61.160 62.100 -0.170 0.000 1.018 78 T CB 2.269 71.087 68.868 -0.084 0.000 1.151 78 T HN 0.153 nan 8.240 nan 0.000 0.529 79 L N 0.669 121.898 121.223 0.009 0.000 2.362 79 L HA 0.535 4.875 4.340 0.000 0.000 0.271 79 L C -0.040 176.849 176.870 0.030 0.000 1.002 79 L CA -0.887 53.995 54.840 0.070 0.000 0.818 79 L CB 2.209 44.303 42.059 0.057 0.000 1.298 79 L HN 0.809 nan 8.230 nan 0.000 0.420 80 E N 3.761 123.985 120.200 0.040 0.000 2.167 80 E HA 0.232 4.582 4.350 0.000 0.000 0.284 80 E C -0.699 175.910 176.600 0.015 0.000 1.016 80 E CA -0.519 55.894 56.400 0.021 0.000 0.817 80 E CB 1.023 30.737 29.700 0.024 0.000 1.080 80 E HN 0.405 nan 8.360 nan 0.000 0.397 81 K N 1.620 122.023 120.400 0.006 0.000 2.136 81 K HA 0.098 4.418 4.320 0.000 0.000 0.237 81 K C 1.276 177.879 176.600 0.005 0.000 1.048 81 K CA 0.015 56.304 56.287 0.004 0.000 0.880 81 K CB 0.473 32.973 32.500 -0.001 0.000 1.105 81 K HN 0.510 nan 8.250 nan 0.000 0.507 82 T N 0.538 115.095 114.554 0.004 0.000 2.867 82 T HA -0.148 4.202 4.350 0.000 0.000 0.268 82 T C 1.242 175.943 174.700 0.003 0.000 1.057 82 T CA 1.761 63.864 62.100 0.004 0.000 1.136 82 T CB -0.359 68.511 68.868 0.003 0.000 0.874 82 T HN 0.668 nan 8.240 nan 0.000 0.466 83 D N 1.013 121.415 120.400 0.002 0.000 2.194 83 D HA 0.179 4.819 4.640 0.000 0.000 0.204 83 D C 1.685 177.986 176.300 0.001 0.000 0.964 83 D CA 1.110 55.111 54.000 0.001 0.000 0.846 83 D CB -0.622 40.178 40.800 0.000 0.000 0.962 83 D HN 0.541 nan 8.370 nan 0.000 0.490 84 G N -0.251 108.550 108.800 0.001 0.000 2.318 84 G HA2 -0.221 3.739 3.960 0.000 0.000 0.172 84 G HA3 -0.221 3.739 3.960 0.000 0.000 0.172 84 G C -0.161 174.739 174.900 0.000 0.000 1.002 84 G CA -0.072 45.029 45.100 0.002 0.000 0.697 84 G HN 0.464 nan 8.290 nan 0.000 0.483 85 E N 1.301 121.500 120.200 -0.003 0.000 2.324 85 E HA 0.322 4.672 4.350 0.000 0.000 0.271 85 E C -0.264 176.330 176.600 -0.010 0.000 1.028 85 E CA -0.129 56.267 56.400 -0.007 0.000 0.890 85 E CB 0.286 29.981 29.700 -0.009 0.000 1.004 85 E HN 0.408 nan 8.360 nan 0.000 0.431 86 E N 3.914 124.105 120.200 -0.015 0.000 2.044 86 E HA 0.158 4.508 4.350 0.000 0.000 0.282 86 E C -0.419 176.154 176.600 -0.046 0.000 1.031 86 E CA -0.482 55.905 56.400 -0.022 0.000 0.824 86 E CB 1.205 30.895 29.700 -0.016 0.000 1.076 86 E HN 0.356 nan 8.360 nan 0.000 0.395 87 V N 1.125 121.005 119.914 -0.057 0.000 2.630 87 V HA 0.570 4.690 4.120 0.000 0.000 0.305 87 V C -2.339 173.664 176.094 -0.152 0.000 1.046 87 V CA -2.720 59.522 62.300 -0.096 0.000 0.934 87 V CB 1.366 33.146 31.823 -0.071 0.000 1.003 87 V HN 0.414 nan 8.190 nan 0.000 0.451 88 P HA 0.231 nan 4.420 nan 0.000 0.271 88 P C -0.987 176.141 177.300 -0.288 0.000 1.218 88 P CA -0.241 62.634 63.100 -0.375 0.000 0.780 88 P CB 0.837 32.083 31.700 -0.757 0.000 0.901 89 R N 4.015 124.365 120.500 -0.250 0.000 2.215 89 R HA 0.460 4.800 4.340 0.000 0.000 0.336 89 R C -2.564 173.679 176.300 -0.094 0.000 0.996 89 R CA -2.378 53.637 56.100 -0.141 0.000 0.847 89 R CB -0.377 29.830 30.300 -0.155 0.000 1.127 89 R HN 0.270 nan 8.270 nan 0.000 0.465 90 P HA 0.070 nan 4.420 nan 0.000 0.268 90 P C -0.954 176.373 177.300 0.046 0.000 1.205 90 P CA 0.072 63.239 63.100 0.112 0.000 0.771 90 P CB 0.619 32.387 31.700 0.114 0.000 0.858 91 L N 1.975 123.222 121.223 0.040 0.000 2.381 91 L HA 0.423 4.763 4.340 0.000 0.000 0.268 91 L C 0.245 177.126 176.870 0.018 0.000 0.997 91 L CA -0.919 53.935 54.840 0.024 0.000 0.818 91 L CB 1.961 44.025 42.059 0.009 0.000 1.310 91 L HN 0.297 nan 8.230 nan 0.000 0.416 92 D N 0.882 121.294 120.400 0.020 0.000 2.308 92 D HA 0.034 4.674 4.640 0.000 0.000 0.251 92 D C 1.125 177.431 176.300 0.011 0.000 1.127 92 D CA -0.082 53.926 54.000 0.012 0.000 0.876 92 D CB 1.984 42.793 40.800 0.015 0.000 1.176 92 D HN 0.734 nan 8.370 nan 0.000 0.446 93 T N -0.173 114.384 114.554 0.005 0.000 2.977 93 T HA -0.171 4.179 4.350 0.000 0.000 0.271 93 T C 1.679 176.384 174.700 0.009 0.000 1.105 93 T CA 1.269 63.372 62.100 0.005 0.000 1.116 93 T CB -0.188 68.681 68.868 0.001 0.000 0.878 93 T HN 0.303 nan 8.240 nan 0.000 0.509 94 S N 1.185 116.891 115.700 0.010 0.000 2.561 94 S HA 0.076 4.546 4.470 0.000 0.000 0.225 94 S C 1.512 176.122 174.600 0.016 0.000 0.977 94 S CA 0.025 58.232 58.200 0.011 0.000 0.926 94 S CB -0.397 62.809 63.200 0.009 0.000 0.769 94 S HN 0.435 nan 8.310 nan 0.000 0.533 95 N N 0.640 119.352 118.700 0.020 0.000 2.230 95 N HA 0.345 5.085 4.740 0.000 0.000 0.202 95 N C -0.649 174.879 175.510 0.030 0.000 1.119 95 N CA 0.091 53.157 53.050 0.027 0.000 0.851 95 N CB 1.104 39.612 38.487 0.036 0.000 0.990 95 N HN 0.252 nan 8.380 nan 0.000 0.497 96 V N 0.290 120.217 119.914 0.023 0.000 2.914 96 V HA 0.474 4.594 4.120 0.000 0.000 0.314 96 V C -0.459 175.646 176.094 0.018 0.000 1.084 96 V CA -0.904 61.409 62.300 0.022 0.000 0.963 96 V CB 3.362 35.196 31.823 0.017 0.000 1.025 96 V HN -0.037 nan 8.190 nan 0.000 0.432 97 R N 2.269 122.781 120.500 0.019 0.000 2.628 97 R HA 0.663 5.003 4.340 0.000 0.000 0.288 97 R C -1.783 174.527 176.300 0.017 0.000 0.980 97 R CA -0.457 55.654 56.100 0.018 0.000 0.891 97 R CB 2.122 32.434 30.300 0.021 0.000 1.188 97 R HN 0.513 nan 8.270 nan 0.000 0.450 98 V N 4.030 123.954 119.914 0.016 0.000 2.488 98 V HA 0.113 4.233 4.120 0.000 0.000 0.277 98 V C 1.365 177.473 176.094 0.023 0.000 1.046 98 V CA 0.119 62.428 62.300 0.015 0.000 0.986 98 V CB 1.164 32.992 31.823 0.007 0.000 0.989 98 V HN 1.037 nan 8.190 nan 0.000 0.475 99 T N -0.534 114.034 114.554 0.023 0.000 3.018 99 T HA 0.173 4.523 4.350 0.000 0.000 0.246 99 T C 0.333 175.053 174.700 0.033 0.000 1.026 99 T CA 0.138 62.255 62.100 0.028 0.000 1.081 99 T CB 0.525 69.407 68.868 0.024 0.000 0.970 99 T HN 0.618 nan 8.240 nan 0.000 0.475 100 D N 0.081 120.497 120.400 0.027 0.000 2.947 100 D HA 0.458 5.098 4.640 0.000 0.000 0.224 100 D C -1.325 174.984 176.300 0.015 0.000 1.230 100 D CA -0.481 53.537 54.000 0.030 0.000 0.871 100 D CB 2.575 43.390 40.800 0.025 0.000 1.671 100 D HN 0.168 nan 8.370 nan 0.000 0.507 101 L N 1.647 122.878 121.223 0.014 0.000 2.334 101 L HA 0.370 4.710 4.340 0.000 0.000 0.270 101 L C 0.004 176.864 176.870 -0.017 0.000 1.018 101 L CA -0.815 54.013 54.840 -0.021 0.000 0.811 101 L CB 1.476 43.493 42.059 -0.070 0.000 1.271 101 L HN 0.302 nan 8.230 nan 0.000 0.443 102 D N 1.625 122.006 120.400 -0.031 0.000 2.443 102 D HA 0.285 4.925 4.640 0.000 0.000 0.221 102 D C 0.063 176.342 176.300 -0.035 0.000 1.097 102 D CA -0.124 53.862 54.000 -0.023 0.000 0.865 102 D CB 0.839 41.627 40.800 -0.020 0.000 1.034 102 D HN 0.331 nan 8.370 nan 0.000 0.511 103 L N 2.916 124.125 121.223 -0.023 0.000 2.728 103 L HA 0.247 4.587 4.340 0.000 0.000 0.235 103 L C 1.815 178.678 176.870 -0.013 0.000 1.197 103 L CA -0.137 54.688 54.840 -0.024 0.000 0.992 103 L CB 0.065 42.123 42.059 -0.001 0.000 1.263 103 L HN 0.348 nan 8.230 nan 0.000 0.484 104 E N 0.467 120.660 120.200 -0.013 0.000 2.110 104 E HA -0.183 4.167 4.350 0.000 0.000 0.193 104 E C 0.558 177.152 176.600 -0.011 0.000 0.988 104 E CA 0.779 57.174 56.400 -0.008 0.000 0.804 104 E CB 0.219 29.915 29.700 -0.008 0.000 0.745 104 E HN 0.347 nan 8.360 nan 0.000 0.458 105 D N 0.249 120.638 120.400 -0.019 0.000 2.343 105 D HA -0.015 4.625 4.640 0.000 0.000 0.255 105 D C 0.372 176.660 176.300 -0.021 0.000 1.187 105 D CA 0.257 54.244 54.000 -0.021 0.000 0.875 105 D CB 0.986 41.768 40.800 -0.030 0.000 1.136 105 D HN -0.006 nan 8.370 nan 0.000 0.469 106 E N 2.515 122.707 120.200 -0.014 0.000 2.110 106 E HA -0.165 4.185 4.350 0.000 0.000 0.193 106 E C 1.462 178.053 176.600 -0.015 0.000 0.988 106 E CA 0.957 57.352 56.400 -0.010 0.000 0.804 106 E CB 0.258 29.954 29.700 -0.006 0.000 0.745 106 E HN 0.491 nan 8.360 nan 0.000 0.458 107 K N 0.549 120.936 120.400 -0.021 0.000 2.097 107 K HA -0.095 4.225 4.320 0.000 0.000 0.205 107 K C 2.264 178.840 176.600 -0.040 0.000 1.050 107 K CA 0.714 56.985 56.287 -0.027 0.000 0.938 107 K CB -0.055 32.428 32.500 -0.029 0.000 0.718 107 K HN -0.012 nan 8.250 nan 0.000 0.442 108 R N 1.510 121.979 120.500 -0.051 0.000 2.066 108 R HA -0.150 4.190 4.340 0.000 0.000 0.232 108 R C 2.142 178.391 176.300 -0.084 0.000 1.131 108 R CA 1.537 57.593 56.100 -0.075 0.000 0.955 108 R CB -0.003 30.248 30.300 -0.083 0.000 0.851 108 R HN 0.209 nan 8.270 nan 0.000 0.432 109 E N -0.277 119.886 120.200 -0.062 0.000 2.110 109 E HA -0.176 4.174 4.350 0.000 0.000 0.193 109 E C 1.668 178.265 176.600 -0.005 0.000 0.988 109 E CA 1.125 57.499 56.400 -0.043 0.000 0.804 109 E CB -0.028 29.670 29.700 -0.003 0.000 0.745 109 E HN 0.461 nan 8.360 nan 0.000 0.458 110 A N 0.949 123.766 122.820 -0.006 0.000 1.930 110 A HA -0.116 4.204 4.320 0.000 0.000 0.217 110 A C 2.164 179.750 177.584 0.003 0.000 1.175 110 A CA 1.148 53.189 52.037 0.007 0.000 0.627 110 A CB -0.337 18.663 19.000 -0.000 0.000 0.815 110 A HN 0.127 nan 8.150 nan 0.000 0.443 111 R N -0.898 119.591 120.500 -0.019 0.000 2.115 111 R HA 0.105 4.445 4.340 0.000 0.000 0.226 111 R C 1.913 178.200 176.300 -0.021 0.000 1.100 111 R CA 0.845 56.931 56.100 -0.024 0.000 0.980 111 R CB -0.253 30.020 30.300 -0.045 0.000 0.875 111 R HN 0.523 nan 8.270 nan 0.000 0.445 112 L N 0.078 121.273 121.223 -0.047 0.000 2.156 112 L HA -0.118 4.222 4.340 0.000 0.000 0.208 112 L C 1.841 178.786 176.870 0.125 0.000 1.095 112 L CA 1.346 56.145 54.840 -0.068 0.000 0.770 112 L CB -0.037 41.822 42.059 -0.334 0.000 0.914 112 L HN 0.209 nan 8.230 nan 0.000 0.439 113 E N -0.724 119.564 120.200 0.145 0.000 2.250 113 E HA -0.028 4.322 4.350 0.000 0.000 0.192 113 E C 0.801 177.457 176.600 0.094 0.000 0.986 113 E CA 0.277 56.784 56.400 0.178 0.000 0.849 113 E CB 0.274 30.066 29.700 0.152 0.000 0.797 113 E HN 0.379 nan 8.360 nan 0.000 0.482 114 S N 1.402 117.137 115.700 0.059 0.000 2.533 114 S HA -0.017 4.453 4.470 0.000 0.000 0.282 114 S C 0.877 175.499 174.600 0.036 0.000 1.304 114 S CA -0.240 57.982 58.200 0.037 0.000 1.063 114 S CB 1.263 64.476 63.200 0.022 0.000 0.881 114 S HN 0.254 nan 8.310 nan 0.000 0.493 115 E N 1.685 121.902 120.200 0.028 0.000 2.274 115 E HA -0.150 4.200 4.350 0.000 0.000 0.194 115 E C 0.678 177.290 176.600 0.019 0.000 0.996 115 E CA 1.179 57.594 56.400 0.024 0.000 0.840 115 E CB -0.134 29.577 29.700 0.018 0.000 0.772 115 E HN 0.684 nan 8.360 nan 0.000 0.491 116 D N 0.351 120.760 120.400 0.015 0.000 2.213 116 D HA 0.018 4.658 4.640 0.000 0.000 0.205 116 D C -0.116 176.190 176.300 0.010 0.000 0.961 116 D CA 0.716 54.722 54.000 0.011 0.000 0.853 116 D CB 0.044 40.849 40.800 0.009 0.000 0.967 116 D HN 0.215 nan 8.370 nan 0.000 0.496 117 D N -0.708 119.698 120.400 0.011 0.000 2.326 117 D HA 0.344 4.984 4.640 0.000 0.000 0.251 117 D C -0.510 175.794 176.300 0.006 0.000 1.023 117 D CA -0.423 53.580 54.000 0.006 0.000 0.966 117 D CB 1.596 42.397 40.800 0.001 0.000 1.156 117 D HN -0.127 nan 8.370 nan 0.000 0.494 118 S N -0.217 115.481 115.700 -0.003 0.000 2.549 118 S HA 0.879 5.349 4.470 0.000 0.000 0.280 118 S C -0.909 173.674 174.600 -0.028 0.000 1.109 118 S CA -0.876 57.319 58.200 -0.009 0.000 0.905 118 S CB 1.831 65.029 63.200 -0.002 0.000 1.081 118 S HN 0.512 nan 8.310 nan 0.000 0.477 119 A N 0.000 122.793 122.820 -0.044 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 119 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486