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 1yit_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 63.200 63.200 -0.001 0.000 0.593 2 K N -0.205 120.194 120.400 -0.000 0.000 2.393 2 K HA 0.246 4.566 4.320 0.000 0.000 0.193 2 K C 0.039 176.638 176.600 -0.000 0.000 1.026 2 K CA -0.129 56.158 56.287 -0.000 0.000 1.064 2 K CB -0.185 32.315 32.500 0.000 0.000 0.833 2 K HN 0.563 nan 8.250 nan 0.000 0.521 3 Q N 1.791 121.591 119.800 -0.001 0.000 2.307 3 Q HA 0.118 4.458 4.340 0.000 0.000 0.259 3 Q C -2.108 173.891 176.000 -0.001 0.000 0.998 3 Q CA -2.096 53.707 55.803 -0.001 0.000 0.923 3 Q CB 1.195 29.933 28.738 -0.000 0.000 1.196 3 Q HN -0.051 nan 8.270 nan 0.000 0.416 4 P HA -0.274 nan 4.420 nan 0.000 0.217 4 P C 0.607 177.906 177.300 -0.002 0.000 1.162 4 P CA 1.352 64.451 63.100 -0.001 0.000 0.901 4 P CB 0.265 31.964 31.700 -0.001 0.000 0.793 5 D N -0.708 119.691 120.400 -0.001 0.000 2.133 5 D HA -0.188 4.452 4.640 0.000 0.000 0.195 5 D C 1.807 178.106 176.300 -0.002 0.000 0.997 5 D CA 1.282 55.281 54.000 -0.001 0.000 0.840 5 D CB -0.317 40.483 40.800 -0.001 0.000 0.947 5 D HN 0.284 nan 8.370 nan 0.000 0.452 6 K N 0.154 120.552 120.400 -0.002 0.000 2.103 6 K HA -0.074 4.246 4.320 0.000 0.000 0.204 6 K C 2.201 178.799 176.600 -0.004 0.000 1.052 6 K CA 0.533 56.819 56.287 -0.002 0.000 0.945 6 K CB 0.049 32.548 32.500 -0.002 0.000 0.722 6 K HN 0.102 nan 8.250 nan 0.000 0.443 7 Q N 0.977 120.775 119.800 -0.003 0.000 2.002 7 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 7 Q C 2.139 178.136 176.000 -0.006 0.000 0.988 7 Q CA 1.593 57.393 55.803 -0.005 0.000 0.843 7 Q CB -0.292 28.444 28.738 -0.004 0.000 0.908 7 Q HN 0.308 nan 8.270 nan 0.000 0.420 8 R N 0.664 121.161 120.500 -0.005 0.000 2.091 8 R HA -0.158 4.182 4.340 0.000 0.000 0.238 8 R C 2.397 178.693 176.300 -0.006 0.000 1.136 8 R CA 1.539 57.636 56.100 -0.005 0.000 0.959 8 R CB -0.325 29.973 30.300 -0.004 0.000 0.856 8 R HN 0.201 nan 8.270 nan 0.000 0.437 9 K N 1.131 121.528 120.400 -0.005 0.000 2.001 9 K HA -0.187 4.133 4.320 0.000 0.000 0.214 9 K C 2.248 178.844 176.600 -0.008 0.000 1.050 9 K CA 2.254 58.538 56.287 -0.005 0.000 0.934 9 K CB -0.156 32.342 32.500 -0.004 0.000 0.718 9 K HN 0.213 nan 8.250 nan 0.000 0.443 10 S N 0.187 115.882 115.700 -0.008 0.000 2.419 10 S HA -0.204 4.266 4.470 0.000 0.000 0.233 10 S C 1.946 176.536 174.600 -0.017 0.000 1.016 10 S CA 1.236 59.429 58.200 -0.011 0.000 0.974 10 S CB -0.325 62.869 63.200 -0.011 0.000 0.786 10 S HN 0.443 nan 8.310 nan 0.000 0.492 11 Q N 0.508 120.299 119.800 -0.016 0.000 2.172 11 Q HA 0.140 4.480 4.340 0.000 0.000 0.200 11 Q C 2.348 178.336 176.000 -0.020 0.000 0.964 11 Q CA 0.813 56.604 55.803 -0.020 0.000 0.855 11 Q CB -0.073 28.656 28.738 -0.015 0.000 0.918 11 Q HN 0.558 nan 8.270 nan 0.000 0.444 12 R N 0.015 120.506 120.500 -0.015 0.000 2.276 12 R HA 0.086 4.426 4.340 0.000 0.000 0.196 12 R C 1.013 177.305 176.300 -0.014 0.000 0.961 12 R CA 0.439 56.531 56.100 -0.014 0.000 1.024 12 R CB 0.389 30.684 30.300 -0.009 0.000 0.940 12 R HN 0.063 nan 8.270 nan 0.000 0.480 13 R N -0.285 120.207 120.500 -0.014 0.000 2.565 13 R HA 0.293 4.633 4.340 0.000 0.000 0.347 13 R C -0.308 175.984 176.300 -0.013 0.000 1.010 13 R CA -0.225 55.869 56.100 -0.011 0.000 1.126 13 R CB 1.367 31.663 30.300 -0.006 0.000 1.331 13 R HN -0.047 nan 8.270 nan 0.000 0.552 14 A N 2.950 125.755 122.820 -0.025 0.000 2.488 14 A HA 0.297 4.617 4.320 0.000 0.000 0.249 14 A C -2.147 175.417 177.584 -0.032 0.000 1.083 14 A CA -1.063 50.952 52.037 -0.038 0.000 0.768 14 A CB -0.048 18.913 19.000 -0.065 0.000 1.017 14 A HN -0.060 nan 8.150 nan 0.000 0.496 15 P HA 0.042 nan 4.420 nan 0.000 0.268 15 P C 1.217 178.542 177.300 0.042 0.000 1.208 15 P CA -0.301 62.837 63.100 0.063 0.000 0.777 15 P CB 0.424 32.238 31.700 0.190 0.000 0.875 16 L N 1.774 123.026 121.223 0.047 0.000 2.058 16 L HA -0.323 4.017 4.340 0.000 0.000 0.226 16 L C 2.556 179.367 176.870 -0.099 0.000 1.089 16 L CA 2.082 56.904 54.840 -0.029 0.000 0.799 16 L CB -0.964 41.088 42.059 -0.011 0.000 0.900 16 L HN 0.697 nan 8.230 nan 0.000 0.442 17 H N -0.685 118.321 119.070 -0.107 0.000 2.489 17 H HA -0.138 4.418 4.556 0.000 0.000 0.293 17 H C 1.634 176.967 175.328 0.009 0.000 1.066 17 H CA 1.475 57.508 56.048 -0.025 0.000 1.305 17 H CB -0.471 29.345 29.762 0.090 0.000 1.386 17 H HN 0.519 nan 8.280 nan 0.000 0.551 18 E N 0.608 120.476 120.200 -0.554 0.000 2.435 18 E HA 0.017 4.367 4.350 0.000 0.000 0.195 18 E C 1.993 178.472 176.600 -0.200 0.000 1.029 18 E CA -0.180 55.971 56.400 -0.416 0.000 0.865 18 E CB 0.254 29.721 29.700 -0.389 0.000 0.833 18 E HN 0.469 nan 8.360 nan 0.000 0.510 19 R N 0.052 120.422 120.500 -0.217 0.000 2.235 19 R HA -0.038 4.302 4.340 0.000 0.000 0.213 19 R C 1.682 177.901 176.300 -0.134 0.000 1.059 19 R CA 0.488 56.487 56.100 -0.168 0.000 0.997 19 R CB -0.187 30.005 30.300 -0.181 0.000 0.884 19 R HN 0.323 nan 8.270 nan 0.000 0.462 20 H N 2.331 121.376 119.070 -0.041 0.000 2.289 20 H HA -0.140 4.416 4.556 0.000 0.000 0.296 20 H C 1.908 177.218 175.328 -0.031 0.000 1.091 20 H CA 1.773 57.804 56.048 -0.028 0.000 1.274 20 H CB -0.089 29.660 29.762 -0.021 0.000 1.364 20 H HN 0.280 nan 8.280 nan 0.000 0.490 21 K N 1.117 121.568 120.400 0.085 0.000 2.442 21 K HA -0.148 4.172 4.320 0.000 0.000 0.199 21 K C 1.408 178.016 176.600 0.014 0.000 1.044 21 K CA 1.276 57.583 56.287 0.033 0.000 0.941 21 K CB -0.131 32.373 32.500 0.006 0.000 0.759 21 K HN 0.398 nan 8.250 nan 0.000 0.472 22 Q N 1.011 120.814 119.800 0.005 0.000 2.360 22 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 22 Q C 0.726 176.730 176.000 0.006 0.000 0.915 22 Q CA 0.406 56.207 55.803 -0.004 0.000 0.943 22 Q CB 0.815 29.541 28.738 -0.020 0.000 1.064 22 Q HN 0.338 nan 8.270 nan 0.000 0.511 23 V N -2.287 117.640 119.914 0.021 0.000 2.915 23 V HA 0.358 4.478 4.120 0.000 0.000 0.364 23 V C -0.063 176.046 176.094 0.025 0.000 1.354 23 V CA -0.606 61.709 62.300 0.025 0.000 1.213 23 V CB -0.142 31.703 31.823 0.036 0.000 1.268 23 V HN 0.062 nan 8.190 nan 0.000 0.557 24 R N 1.474 121.985 120.500 0.019 0.000 2.404 24 R HA 0.857 5.197 4.340 0.000 0.000 0.291 24 R C -0.078 176.227 176.300 0.008 0.000 1.025 24 R CA 0.392 56.499 56.100 0.012 0.000 0.991 24 R CB 1.863 32.169 30.300 0.009 0.000 1.053 24 R HN 0.562 nan 8.270 nan 0.000 0.479 25 A N 1.432 124.255 122.820 0.006 0.000 2.469 25 A HA 0.442 4.762 4.320 0.000 0.000 0.299 25 A C -0.405 177.183 177.584 0.007 0.000 1.098 25 A CA -0.627 51.414 52.037 0.007 0.000 0.737 25 A CB 1.879 20.883 19.000 0.007 0.000 1.312 25 A HN 0.557 nan 8.150 nan 0.000 0.414 26 T N 1.039 115.599 114.554 0.011 0.000 2.926 26 T HA 0.420 4.770 4.350 0.000 0.000 0.307 26 T C 0.005 174.715 174.700 0.016 0.000 1.059 26 T CA 0.325 62.433 62.100 0.013 0.000 1.122 26 T CB -0.413 68.464 68.868 0.015 0.000 0.972 26 T HN 0.381 nan 8.240 nan 0.000 0.545 27 L N 3.484 124.720 121.223 0.022 0.000 2.357 27 L HA 0.385 4.725 4.340 0.000 0.000 0.273 27 L C 1.152 178.043 176.870 0.035 0.000 1.080 27 L CA -0.836 54.023 54.840 0.032 0.000 0.803 27 L CB 1.470 43.557 42.059 0.047 0.000 1.174 27 L HN 0.783 nan 8.230 nan 0.000 0.443 28 S N 1.568 117.291 115.700 0.038 0.000 2.580 28 S HA 0.077 4.547 4.470 0.000 0.000 0.261 28 S C 1.186 175.807 174.600 0.034 0.000 1.366 28 S CA 0.006 58.227 58.200 0.033 0.000 0.996 28 S CB 0.985 64.206 63.200 0.035 0.000 0.902 28 S HN 0.721 nan 8.310 nan 0.000 0.566 29 A N 0.988 123.824 122.820 0.025 0.000 1.902 29 A HA -0.102 4.219 4.320 0.000 0.000 0.217 29 A C 1.903 179.499 177.584 0.021 0.000 1.181 29 A CA 1.677 53.727 52.037 0.021 0.000 0.623 29 A CB -1.084 17.924 19.000 0.014 0.000 0.818 29 A HN 0.902 nan 8.150 nan 0.000 0.443 30 D N 0.119 120.531 120.400 0.020 0.000 2.097 30 D HA -0.119 4.521 4.640 0.000 0.000 0.195 30 D C 1.984 178.298 176.300 0.024 0.000 0.989 30 D CA 1.164 55.172 54.000 0.013 0.000 0.827 30 D CB -0.383 40.424 40.800 0.012 0.000 0.966 30 D HN 0.438 nan 8.370 nan 0.000 0.456 31 L N 0.574 121.835 121.223 0.064 0.000 2.131 31 L HA -0.146 4.194 4.340 0.000 0.000 0.210 31 L C 2.669 179.630 176.870 0.152 0.000 1.092 31 L CA 1.009 55.935 54.840 0.143 0.000 0.759 31 L CB -0.179 41.973 42.059 0.155 0.000 0.903 31 L HN -0.040 nan 8.230 nan 0.000 0.435 32 R N -0.257 120.295 120.500 0.087 0.000 2.066 32 R HA -0.205 4.135 4.340 0.000 0.000 0.232 32 R C 2.222 178.551 176.300 0.048 0.000 1.131 32 R CA 1.499 57.642 56.100 0.072 0.000 0.955 32 R CB -0.292 30.035 30.300 0.044 0.000 0.851 32 R HN 0.206 nan 8.270 nan 0.000 0.432 33 E N 1.408 121.619 120.200 0.018 0.000 2.049 33 E HA -0.270 4.080 4.350 0.000 0.000 0.198 33 E C 1.801 178.370 176.600 -0.053 0.000 1.007 33 E CA 2.060 58.453 56.400 -0.013 0.000 0.809 33 E CB -0.113 29.575 29.700 -0.020 0.000 0.749 33 E HN 0.370 nan 8.360 nan 0.000 0.450 34 E N -1.625 118.513 120.200 -0.104 0.000 2.077 34 E HA -0.191 4.159 4.350 0.000 0.000 0.193 34 E C 1.299 177.662 176.600 -0.395 0.000 0.989 34 E CA 1.246 57.471 56.400 -0.292 0.000 0.800 34 E CB -0.175 29.259 29.700 -0.444 0.000 0.746 34 E HN 0.510 nan 8.360 nan 0.000 0.452 35 Y N -1.057 119.242 120.300 -0.001 0.000 2.467 35 Y HA 0.323 4.873 4.550 0.000 0.000 0.250 35 Y C 1.034 176.933 175.900 -0.002 0.000 1.155 35 Y CA 0.057 58.156 58.100 -0.002 0.000 1.249 35 Y CB 1.474 39.933 38.460 -0.002 0.000 1.146 35 Y HN 0.170 nan 8.280 nan 0.000 0.524 36 G N 1.497 110.362 108.800 0.108 0.000 2.314 36 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 36 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 36 G C -0.363 174.578 174.900 0.069 0.000 1.059 36 G CA 0.155 45.296 45.100 0.068 0.000 0.982 36 G HN 0.417 nan 8.290 nan 0.000 0.505 37 Q N -2.184 117.661 119.800 0.075 0.000 2.534 37 Q HA 0.547 4.887 4.340 0.000 0.000 0.290 37 Q C 0.854 176.881 176.000 0.045 0.000 0.991 37 Q CA -0.966 54.867 55.803 0.051 0.000 0.783 37 Q CB 1.364 30.130 28.738 0.046 0.000 1.470 37 Q HN 0.182 nan 8.270 nan 0.000 0.406 38 R N 0.441 120.959 120.500 0.029 0.000 2.206 38 R HA 0.137 4.477 4.340 0.000 0.000 0.198 38 R C 0.017 176.330 176.300 0.022 0.000 0.986 38 R CA 0.864 56.979 56.100 0.025 0.000 1.029 38 R CB 0.522 30.832 30.300 0.018 0.000 0.966 38 R HN 0.717 nan 8.270 nan 0.000 0.487 39 N N -1.265 117.444 118.700 0.015 0.000 2.972 39 N HA 0.332 5.072 4.740 0.000 0.000 0.262 39 N C -1.727 173.781 175.510 -0.004 0.000 1.478 39 N CA -0.821 52.233 53.050 0.008 0.000 0.841 39 N CB 2.198 40.689 38.487 0.007 0.000 1.512 39 N HN -0.101 nan 8.380 nan 0.000 0.548 40 V N -0.577 119.330 119.914 -0.012 0.000 3.242 40 V HA 0.400 4.520 4.120 0.000 0.000 0.298 40 V C -1.107 174.973 176.094 -0.023 0.000 1.352 40 V CA -0.946 61.336 62.300 -0.030 0.000 1.052 40 V CB 2.407 34.197 31.823 -0.056 0.000 1.101 40 V HN 0.814 nan 8.190 nan 0.000 0.446 41 R N 3.080 123.562 120.500 -0.030 0.000 2.343 41 R HA 0.422 4.762 4.340 0.000 0.000 0.326 41 R C -0.757 175.535 176.300 -0.014 0.000 1.055 41 R CA -0.233 55.861 56.100 -0.011 0.000 0.961 41 R CB 0.484 30.774 30.300 -0.017 0.000 0.978 41 R HN 0.649 nan 8.270 nan 0.000 0.443 42 V N 5.299 125.213 119.914 -0.000 0.000 2.720 42 V HA -0.095 4.025 4.120 0.000 0.000 0.307 42 V C 0.663 176.758 176.094 0.000 0.000 1.071 42 V CA 0.646 62.945 62.300 -0.002 0.000 1.199 42 V CB 0.293 32.121 31.823 0.007 0.000 0.900 42 V HN 0.838 nan 8.190 nan 0.000 0.494 43 N N 2.342 121.037 118.700 -0.009 0.000 2.328 43 N HA 0.476 5.216 4.740 0.000 0.000 0.299 43 N C 0.721 176.227 175.510 -0.006 0.000 1.179 43 N CA -0.135 52.909 53.050 -0.009 0.000 0.793 43 N CB 2.140 40.612 38.487 -0.025 0.000 1.366 43 N HN 0.660 nan 8.380 nan 0.000 0.493 44 A N 0.372 123.188 122.820 -0.006 0.000 2.259 44 A HA 0.041 4.361 4.320 0.000 0.000 0.212 44 A C 1.465 179.045 177.584 -0.007 0.000 1.178 44 A CA 1.602 53.634 52.037 -0.007 0.000 0.734 44 A CB -0.629 18.363 19.000 -0.013 0.000 0.774 44 A HN 0.739 nan 8.150 nan 0.000 0.481 45 G N -0.895 107.899 108.800 -0.009 0.000 2.727 45 G HA2 0.133 4.093 3.960 0.000 0.000 0.203 45 G HA3 0.133 4.093 3.960 0.000 0.000 0.203 45 G C 0.064 174.960 174.900 -0.005 0.000 1.117 45 G CA 0.113 45.208 45.100 -0.008 0.000 0.817 45 G HN 0.411 nan 8.290 nan 0.000 0.553 46 D N 1.445 121.840 120.400 -0.009 0.000 2.461 46 D HA 0.156 4.796 4.640 0.000 0.000 0.231 46 D C 0.266 176.567 176.300 0.002 0.000 1.208 46 D CA 0.850 54.846 54.000 -0.006 0.000 0.879 46 D CB 0.435 41.229 40.800 -0.010 0.000 1.220 46 D HN 0.068 nan 8.370 nan 0.000 0.480 47 T N 0.081 114.638 114.554 0.006 0.000 2.895 47 T HA 0.606 4.956 4.350 0.000 0.000 0.283 47 T C -0.046 174.661 174.700 0.010 0.000 1.014 47 T CA -0.718 61.388 62.100 0.009 0.000 1.037 47 T CB 1.809 70.685 68.868 0.013 0.000 1.006 47 T HN 0.094 nan 8.240 nan 0.000 0.468 48 V N 1.934 121.854 119.914 0.011 0.000 3.087 48 V HA 0.482 4.602 4.120 0.000 0.000 0.306 48 V C -1.171 174.932 176.094 0.016 0.000 1.187 48 V CA -1.103 61.204 62.300 0.012 0.000 0.999 48 V CB 2.474 34.302 31.823 0.008 0.000 1.049 48 V HN 1.041 nan 8.190 nan 0.000 0.431 49 E N 2.440 122.652 120.200 0.019 0.000 2.187 49 E HA 0.673 5.023 4.350 0.000 0.000 0.268 49 E C -1.340 175.278 176.600 0.029 0.000 0.896 49 E CA -0.788 55.627 56.400 0.025 0.000 0.766 49 E CB 2.121 31.836 29.700 0.025 0.000 1.142 49 E HN 0.285 nan 8.360 nan 0.000 0.408 50 V N 5.112 125.051 119.914 0.041 0.000 2.415 50 V HA 0.004 4.124 4.120 0.000 0.000 0.267 50 V C 0.907 177.031 176.094 0.049 0.000 1.042 50 V CA -0.008 62.323 62.300 0.052 0.000 1.000 50 V CB 0.180 32.059 31.823 0.092 0.000 1.015 50 V HN 0.799 nan 8.190 nan 0.000 0.478 51 L N 4.151 125.398 121.223 0.039 0.000 2.585 51 L HA 0.236 4.577 4.340 0.000 0.000 0.226 51 L C 1.963 178.852 176.870 0.033 0.000 1.113 51 L CA 0.280 55.139 54.840 0.032 0.000 0.876 51 L CB -0.098 41.975 42.059 0.024 0.000 1.072 51 L HN 0.583 nan 8.230 nan 0.000 0.468 52 R N -0.561 119.965 120.500 0.043 0.000 3.059 52 R HA 0.255 4.595 4.340 0.000 0.000 0.161 52 R C 1.237 177.567 176.300 0.051 0.000 0.758 52 R CA 0.745 56.868 56.100 0.039 0.000 1.064 52 R CB -0.702 29.617 30.300 0.031 0.000 1.538 52 R HN 0.173 nan 8.270 nan 0.000 0.574 53 G N 1.630 110.479 108.800 0.082 0.000 2.268 53 G HA2 -0.172 3.788 3.960 0.000 0.000 0.330 53 G HA3 -0.172 3.788 3.960 0.000 0.000 0.330 53 G C 0.303 175.244 174.900 0.068 0.000 1.413 53 G CA 0.429 45.594 45.100 0.108 0.000 1.094 53 G HN 0.133 nan 8.290 nan 0.000 0.581 54 D N -0.844 119.585 120.400 0.048 0.000 2.347 54 D HA 0.056 4.696 4.640 0.000 0.000 0.213 54 D C 1.591 177.688 176.300 -0.339 0.000 0.985 54 D CA 0.498 54.391 54.000 -0.178 0.000 0.879 54 D CB 0.051 40.662 40.800 -0.315 0.000 0.919 54 D HN 0.237 nan 8.370 nan 0.000 0.526 55 F N 0.707 120.651 119.950 -0.010 0.000 2.641 55 F HA 0.364 4.891 4.527 0.000 0.000 0.302 55 F C 1.166 176.962 175.800 -0.006 0.000 1.098 55 F CA -0.696 57.299 58.000 -0.009 0.000 1.318 55 F CB -0.337 38.655 39.000 -0.012 0.000 1.035 55 F HN -0.240 nan 8.300 nan 0.000 0.551 56 A N 0.364 123.253 122.820 0.114 0.000 2.561 56 A HA 0.364 4.684 4.320 0.000 0.000 0.234 56 A C 1.630 179.247 177.584 0.055 0.000 1.055 56 A CA 0.944 53.025 52.037 0.074 0.000 0.756 56 A CB -0.658 18.365 19.000 0.039 0.000 0.986 56 A HN 1.061 nan 8.150 nan 0.000 0.505 57 G N 1.002 109.832 108.800 0.050 0.000 2.176 57 G HA2 -0.177 3.783 3.960 0.000 0.000 0.253 57 G HA3 -0.177 3.783 3.960 0.000 0.000 0.253 57 G C -0.050 174.878 174.900 0.047 0.000 0.979 57 G CA 0.492 45.614 45.100 0.038 0.000 0.641 57 G HN 0.889 nan 8.290 nan 0.000 0.530 58 E N 0.188 120.431 120.200 0.070 0.000 2.207 58 E HA 0.557 4.907 4.350 0.000 0.000 0.270 58 E C -0.333 176.300 176.600 0.055 0.000 0.927 58 E CA -0.641 55.802 56.400 0.073 0.000 0.799 58 E CB 1.661 31.433 29.700 0.120 0.000 1.172 58 E HN 0.423 nan 8.360 nan 0.000 0.404 59 E N 0.143 120.369 120.200 0.042 0.000 2.263 59 E HA 0.696 5.046 4.350 0.000 0.000 0.264 59 E C -0.512 176.102 176.600 0.024 0.000 0.923 59 E CA -0.811 55.606 56.400 0.029 0.000 0.802 59 E CB 2.211 31.925 29.700 0.025 0.000 1.228 59 E HN 0.629 nan 8.360 nan 0.000 0.417 60 G N 0.794 109.604 108.800 0.015 0.000 2.451 60 G HA2 0.171 4.131 3.960 0.000 0.000 0.292 60 G HA3 0.171 4.131 3.960 0.000 0.000 0.292 60 G C -1.672 173.232 174.900 0.007 0.000 1.427 60 G CA -0.765 44.341 45.100 0.010 0.000 0.792 60 G HN 0.469 nan 8.290 nan 0.000 0.498 61 E N -0.032 120.172 120.200 0.006 0.000 2.197 61 E HA 0.484 4.834 4.350 0.000 0.000 0.281 61 E C -0.203 176.402 176.600 0.007 0.000 0.995 61 E CA -0.666 55.738 56.400 0.006 0.000 0.808 61 E CB 1.606 31.310 29.700 0.007 0.000 1.093 61 E HN 0.251 nan 8.360 nan 0.000 0.394 62 V N 7.210 127.128 119.914 0.007 0.000 2.416 62 V HA -0.072 4.048 4.120 0.000 0.000 0.267 62 V C 1.250 177.353 176.094 0.014 0.000 1.007 62 V CA 0.090 62.397 62.300 0.013 0.000 1.102 62 V CB -0.160 31.668 31.823 0.009 0.000 1.035 62 V HN 0.772 nan 8.190 nan 0.000 0.473 63 I N 2.986 123.573 120.570 0.028 0.000 2.716 63 I HA 0.089 4.259 4.170 0.000 0.000 0.259 63 I C 0.939 177.045 176.117 -0.018 0.000 1.172 63 I CA 0.918 62.228 61.300 0.017 0.000 1.478 63 I CB -0.895 37.128 38.000 0.039 0.000 1.104 63 I HN 0.747 nan 8.210 nan 0.000 0.439 64 N N -0.407 118.283 118.700 -0.017 0.000 2.484 64 N HA 0.441 5.181 4.740 0.000 0.000 0.269 64 N C -1.645 173.835 175.510 -0.051 0.000 1.237 64 N CA -0.352 52.633 53.050 -0.108 0.000 0.838 64 N CB 2.350 40.611 38.487 -0.377 0.000 1.593 64 N HN -0.253 nan 8.380 nan 0.000 0.485 65 V N 1.987 121.868 119.914 -0.055 0.000 2.462 65 V HA 0.340 4.460 4.120 0.000 0.000 0.288 65 V C -1.151 174.928 176.094 -0.025 0.000 1.020 65 V CA -0.831 61.462 62.300 -0.012 0.000 0.857 65 V CB 1.307 33.136 31.823 0.009 0.000 1.013 65 V HN 0.715 nan 8.190 nan 0.000 0.431 66 D N 4.129 124.518 120.400 -0.017 0.000 2.317 66 D HA 0.366 5.006 4.640 0.000 0.000 0.234 66 D C 0.766 177.055 176.300 -0.018 0.000 1.112 66 D CA -0.259 53.727 54.000 -0.023 0.000 0.840 66 D CB 2.001 42.792 40.800 -0.015 0.000 1.078 66 D HN 0.398 nan 8.370 nan 0.000 0.486 67 L N 2.979 124.181 121.223 -0.035 0.000 2.131 67 L HA -0.076 4.264 4.340 0.000 0.000 0.206 67 L C 1.925 178.763 176.870 -0.054 0.000 1.087 67 L CA 0.506 55.309 54.840 -0.062 0.000 0.767 67 L CB -0.132 41.857 42.059 -0.117 0.000 0.917 67 L HN 0.438 nan 8.230 nan 0.000 0.441 68 D N 0.846 121.221 120.400 -0.041 0.000 2.104 68 D HA -0.215 4.425 4.640 0.000 0.000 0.194 68 D C 1.835 178.122 176.300 -0.021 0.000 0.994 68 D CA 1.570 55.551 54.000 -0.031 0.000 0.830 68 D CB 0.152 40.939 40.800 -0.022 0.000 0.959 68 D HN 0.111 nan 8.370 nan 0.000 0.452 69 K N -0.586 119.807 120.400 -0.012 0.000 2.404 69 K HA 0.412 4.732 4.320 0.000 0.000 0.194 69 K C 0.366 176.965 176.600 -0.001 0.000 1.023 69 K CA 0.473 56.759 56.287 -0.002 0.000 1.094 69 K CB 0.526 33.033 32.500 0.011 0.000 0.841 69 K HN 0.150 nan 8.250 nan 0.000 0.523 70 A N 1.051 123.865 122.820 -0.009 0.000 2.466 70 A HA -0.154 4.166 4.320 0.000 0.000 0.295 70 A C -0.139 177.450 177.584 0.008 0.000 1.465 70 A CA 0.575 52.608 52.037 -0.006 0.000 0.744 70 A CB -1.823 17.170 19.000 -0.012 0.000 1.098 70 A HN 0.091 nan 8.150 nan 0.000 0.402 71 V N 0.822 120.748 119.914 0.021 0.000 3.159 71 V HA 0.822 4.942 4.120 0.000 0.000 0.308 71 V C 0.159 176.294 176.094 0.069 0.000 1.190 71 V CA -0.164 62.158 62.300 0.037 0.000 1.037 71 V CB 2.381 34.228 31.823 0.040 0.000 1.060 71 V HN 1.115 nan 8.190 nan 0.000 0.437 72 I N -0.749 119.869 120.570 0.079 0.000 2.892 72 I HA 0.759 4.929 4.170 0.000 0.000 0.306 72 I C -1.245 174.982 176.117 0.183 0.000 1.078 72 I CA -0.744 60.628 61.300 0.120 0.000 1.032 72 I CB 2.516 40.548 38.000 0.053 0.000 1.229 72 I HN 0.569 nan 8.210 nan 0.000 0.435 73 H N 2.859 121.900 119.070 -0.048 0.000 2.459 73 H HA 0.742 5.298 4.556 0.000 0.000 0.332 73 H C -0.790 174.500 175.328 -0.064 0.000 1.094 73 H CA -0.623 55.387 56.048 -0.064 0.000 1.224 73 H CB 2.084 31.816 29.762 -0.051 0.000 1.449 73 H HN 0.439 nan 8.280 nan 0.000 0.484 74 V N 2.365 122.267 119.914 -0.020 0.000 2.680 74 V HA 0.141 4.261 4.120 0.000 0.000 0.309 74 V C 0.197 176.263 176.094 -0.046 0.000 1.052 74 V CA -1.150 61.131 62.300 -0.032 0.000 0.908 74 V CB 2.062 33.848 31.823 -0.062 0.000 1.001 74 V HN 0.738 nan 8.190 nan 0.000 0.431 75 E N 3.054 123.244 120.200 -0.016 0.000 2.652 75 E HA -0.020 4.330 4.350 0.000 0.000 0.255 75 E C 0.457 177.045 176.600 -0.020 0.000 0.952 75 E CA 1.102 57.496 56.400 -0.010 0.000 0.947 75 E CB 0.027 29.729 29.700 0.003 0.000 0.912 75 E HN 0.702 nan 8.360 nan 0.000 0.489 76 D N 1.507 121.897 120.400 -0.017 0.000 2.705 76 D HA -0.188 4.452 4.640 0.000 0.000 0.187 76 D C -0.404 175.880 176.300 -0.025 0.000 1.015 76 D CA 1.109 55.109 54.000 -0.000 0.000 1.030 76 D CB -1.125 39.694 40.800 0.030 0.000 1.100 76 D HN 0.285 nan 8.370 nan 0.000 0.439 77 V N 2.334 122.157 119.914 -0.153 0.000 2.229 77 V HA 0.285 4.405 4.120 0.000 0.000 0.245 77 V C 1.076 176.896 176.094 -0.456 0.000 1.243 77 V CA 0.921 62.933 62.300 -0.480 0.000 1.176 77 V CB 0.251 31.707 31.823 -0.612 0.000 1.323 77 V HN 0.341 nan 8.190 nan 0.000 0.499 78 T N 2.173 116.611 114.554 -0.195 0.000 2.888 78 T HA 0.841 5.191 4.350 0.000 0.000 0.288 78 T C -0.786 173.961 174.700 0.078 0.000 1.063 78 T CA -0.895 61.157 62.100 -0.081 0.000 1.010 78 T CB 2.107 70.964 68.868 -0.018 0.000 1.214 78 T HN 0.169 nan 8.240 nan 0.000 0.533 79 L N 0.302 121.552 121.223 0.046 0.000 2.370 79 L HA 0.582 4.922 4.340 0.000 0.000 0.266 79 L C -0.275 176.623 176.870 0.046 0.000 1.002 79 L CA -0.944 53.943 54.840 0.079 0.000 0.818 79 L CB 2.325 44.418 42.059 0.057 0.000 1.325 79 L HN 0.820 nan 8.230 nan 0.000 0.418 80 E N 3.089 123.316 120.200 0.045 0.000 2.081 80 E HA 0.232 4.582 4.350 0.000 0.000 0.276 80 E C -0.639 175.974 176.600 0.022 0.000 0.950 80 E CA -0.543 55.875 56.400 0.030 0.000 0.776 80 E CB 0.887 30.604 29.700 0.028 0.000 1.094 80 E HN 0.367 nan 8.360 nan 0.000 0.402 81 K N 1.704 122.114 120.400 0.018 0.000 2.159 81 K HA 0.028 4.348 4.320 0.000 0.000 0.242 81 K C 1.196 177.803 176.600 0.013 0.000 1.043 81 K CA 0.230 56.526 56.287 0.014 0.000 0.856 81 K CB 0.354 32.861 32.500 0.012 0.000 1.072 81 K HN 0.490 nan 8.250 nan 0.000 0.514 82 T N 1.122 115.682 114.554 0.010 0.000 2.737 82 T HA -0.152 4.198 4.350 0.000 0.000 0.265 82 T C 1.340 176.045 174.700 0.008 0.000 1.038 82 T CA 1.862 63.967 62.100 0.009 0.000 1.144 82 T CB -0.475 68.398 68.868 0.007 0.000 0.866 82 T HN 0.734 nan 8.240 nan 0.000 0.434 83 D N 1.148 121.553 120.400 0.008 0.000 2.311 83 D HA 0.082 4.722 4.640 0.000 0.000 0.212 83 D C 1.551 177.856 176.300 0.008 0.000 0.972 83 D CA 1.168 55.172 54.000 0.008 0.000 0.887 83 D CB -0.726 40.079 40.800 0.008 0.000 0.915 83 D HN 0.574 nan 8.370 nan 0.000 0.497 84 G N -0.171 108.635 108.800 0.010 0.000 2.201 84 G HA2 -0.284 3.676 3.960 0.000 0.000 0.212 84 G HA3 -0.284 3.676 3.960 0.000 0.000 0.212 84 G C -0.008 174.900 174.900 0.013 0.000 0.994 84 G CA 0.036 45.142 45.100 0.011 0.000 0.644 84 G HN 0.671 nan 8.290 nan 0.000 0.508 85 E N 0.889 121.096 120.200 0.012 0.000 2.392 85 E HA 0.434 4.784 4.350 0.000 0.000 0.264 85 E C -0.055 176.554 176.600 0.015 0.000 1.024 85 E CA -0.236 56.172 56.400 0.013 0.000 0.903 85 E CB 0.426 30.133 29.700 0.012 0.000 0.963 85 E HN 0.217 nan 8.360 nan 0.000 0.432 86 E N 2.687 122.896 120.200 0.016 0.000 2.283 86 E HA 0.283 4.633 4.350 0.000 0.000 0.278 86 E C -1.149 175.458 176.600 0.012 0.000 1.027 86 E CA -0.469 55.941 56.400 0.017 0.000 0.843 86 E CB 1.385 31.096 29.700 0.018 0.000 1.062 86 E HN 0.387 nan 8.360 nan 0.000 0.401 87 V N 1.830 121.747 119.914 0.004 0.000 2.841 87 V HA 0.712 4.832 4.120 0.000 0.000 0.310 87 V C -2.615 173.448 176.094 -0.052 0.000 1.090 87 V CA -2.548 59.747 62.300 -0.007 0.000 0.930 87 V CB 1.903 33.726 31.823 -0.001 0.000 1.014 87 V HN 0.613 nan 8.190 nan 0.000 0.425 88 P HA 0.225 nan 4.420 nan 0.000 0.271 88 P C -0.910 176.196 177.300 -0.324 0.000 1.216 88 P CA -0.060 62.892 63.100 -0.247 0.000 0.771 88 P CB 0.968 32.469 31.700 -0.332 0.000 0.864 89 R N 5.241 125.525 120.500 -0.361 0.000 2.215 89 R HA 0.443 4.783 4.340 0.000 0.000 0.337 89 R C -2.510 173.573 176.300 -0.362 0.000 1.010 89 R CA -2.484 53.435 56.100 -0.302 0.000 0.871 89 R CB -0.615 29.511 30.300 -0.290 0.000 1.134 89 R HN 0.279 nan 8.270 nan 0.000 0.477 90 P HA -0.019 nan 4.420 nan 0.000 0.267 90 P C -0.859 176.355 177.300 -0.144 0.000 1.195 90 P CA 0.235 63.197 63.100 -0.230 0.000 0.773 90 P CB 0.505 32.139 31.700 -0.108 0.000 0.837 91 L N 0.978 122.146 121.223 -0.091 0.000 2.376 91 L HA 0.457 4.797 4.340 0.000 0.000 0.258 91 L C -0.124 176.735 176.870 -0.017 0.000 1.013 91 L CA -0.877 53.931 54.840 -0.055 0.000 0.822 91 L CB 2.212 44.230 42.059 -0.068 0.000 1.388 91 L HN 0.287 nan 8.230 nan 0.000 0.413 92 D N 0.291 120.688 120.400 -0.005 0.000 2.232 92 D HA 0.100 4.740 4.640 0.000 0.000 0.242 92 D C 1.101 177.404 176.300 0.005 0.000 1.093 92 D CA -0.125 53.876 54.000 0.003 0.000 0.845 92 D CB 2.137 42.941 40.800 0.005 0.000 1.124 92 D HN 0.740 nan 8.370 nan 0.000 0.467 93 T N 0.538 115.096 114.554 0.007 0.000 2.802 93 T HA -0.247 4.103 4.350 0.000 0.000 0.269 93 T C 1.842 176.548 174.700 0.009 0.000 1.062 93 T CA 1.735 63.840 62.100 0.009 0.000 1.133 93 T CB -0.134 68.740 68.868 0.011 0.000 0.852 93 T HN 0.290 nan 8.240 nan 0.000 0.485 94 S N 2.310 118.015 115.700 0.009 0.000 2.383 94 S HA -0.128 4.342 4.470 0.000 0.000 0.229 94 S C 1.551 176.158 174.600 0.012 0.000 1.030 94 S CA 1.118 59.324 58.200 0.010 0.000 1.002 94 S CB -0.689 62.516 63.200 0.008 0.000 0.829 94 S HN 0.640 nan 8.310 nan 0.000 0.467 95 N N 0.963 119.671 118.700 0.014 0.000 2.346 95 N HA 0.264 5.004 4.740 0.000 0.000 0.225 95 N C -0.768 174.754 175.510 0.020 0.000 1.144 95 N CA 0.096 53.158 53.050 0.019 0.000 0.837 95 N CB 0.909 39.411 38.487 0.025 0.000 1.069 95 N HN 0.210 nan 8.380 nan 0.000 0.487 96 V N 0.094 120.018 119.914 0.016 0.000 3.114 96 V HA 0.446 4.566 4.120 0.000 0.000 0.308 96 V C -0.713 175.390 176.094 0.015 0.000 1.168 96 V CA -0.954 61.355 62.300 0.016 0.000 1.015 96 V CB 3.679 35.508 31.823 0.011 0.000 1.050 96 V HN 0.062 nan 8.190 nan 0.000 0.433 97 R N 1.997 122.507 120.500 0.016 0.000 2.575 97 R HA 0.692 5.032 4.340 0.000 0.000 0.293 97 R C -1.845 174.465 176.300 0.016 0.000 0.983 97 R CA -0.437 55.673 56.100 0.016 0.000 0.887 97 R CB 2.119 32.430 30.300 0.019 0.000 1.184 97 R HN 0.507 nan 8.270 nan 0.000 0.445 98 V N 4.130 124.053 119.914 0.015 0.000 2.455 98 V HA 0.093 4.213 4.120 0.000 0.000 0.273 98 V C 1.420 177.528 176.094 0.022 0.000 1.045 98 V CA 0.239 62.547 62.300 0.014 0.000 0.976 98 V CB 1.137 32.964 31.823 0.008 0.000 0.993 98 V HN 1.029 nan 8.190 nan 0.000 0.475 99 T N -0.548 114.020 114.554 0.023 0.000 3.015 99 T HA 0.154 4.504 4.350 0.000 0.000 0.250 99 T C 0.330 175.050 174.700 0.033 0.000 1.057 99 T CA 0.142 62.259 62.100 0.028 0.000 1.066 99 T CB 0.404 69.286 68.868 0.024 0.000 0.959 99 T HN 0.615 nan 8.240 nan 0.000 0.488 100 D N 0.269 120.685 120.400 0.028 0.000 2.977 100 D HA 0.370 5.010 4.640 0.000 0.000 0.220 100 D C -1.113 175.198 176.300 0.017 0.000 1.267 100 D CA -0.470 53.549 54.000 0.031 0.000 0.884 100 D CB 2.257 43.073 40.800 0.026 0.000 1.667 100 D HN 0.199 nan 8.370 nan 0.000 0.536 101 L N 1.775 123.008 121.223 0.017 0.000 2.375 101 L HA 0.392 4.732 4.340 0.000 0.000 0.268 101 L C 0.427 177.289 176.870 -0.013 0.000 1.058 101 L CA -0.750 54.079 54.840 -0.018 0.000 0.803 101 L CB 1.261 43.279 42.059 -0.069 0.000 1.212 101 L HN 0.315 nan 8.230 nan 0.000 0.451 102 D N 2.324 122.708 120.400 -0.027 0.000 2.427 102 D HA 0.263 4.903 4.640 0.000 0.000 0.226 102 D C -0.135 176.146 176.300 -0.032 0.000 1.076 102 D CA -0.257 53.732 54.000 -0.019 0.000 0.849 102 D CB 1.251 42.041 40.800 -0.017 0.000 1.052 102 D HN 0.394 nan 8.370 nan 0.000 0.515 103 L N 3.339 124.549 121.223 -0.021 0.000 2.928 103 L HA 0.240 4.580 4.340 0.000 0.000 0.246 103 L C 1.702 178.563 176.870 -0.015 0.000 1.239 103 L CA -0.232 54.593 54.840 -0.026 0.000 1.035 103 L CB 0.182 42.234 42.059 -0.011 0.000 1.360 103 L HN 0.310 nan 8.230 nan 0.000 0.529 104 E N 0.494 120.686 120.200 -0.014 0.000 2.209 104 E HA -0.185 4.165 4.350 0.000 0.000 0.196 104 E C 0.477 177.069 176.600 -0.012 0.000 0.993 104 E CA 0.835 57.229 56.400 -0.009 0.000 0.819 104 E CB 0.186 29.881 29.700 -0.009 0.000 0.745 104 E HN 0.362 nan 8.360 nan 0.000 0.477 105 D N 0.056 120.444 120.400 -0.020 0.000 2.249 105 D HA 0.012 4.653 4.640 0.000 0.000 0.246 105 D C 0.448 176.736 176.300 -0.021 0.000 1.114 105 D CA 0.044 54.031 54.000 -0.022 0.000 0.854 105 D CB 1.049 41.831 40.800 -0.030 0.000 1.132 105 D HN -0.059 nan 8.370 nan 0.000 0.461 106 E N 2.710 122.902 120.200 -0.015 0.000 2.038 106 E HA -0.229 4.121 4.350 0.000 0.000 0.195 106 E C 1.548 178.138 176.600 -0.017 0.000 1.000 106 E CA 1.283 57.676 56.400 -0.011 0.000 0.803 106 E CB 0.115 29.810 29.700 -0.007 0.000 0.750 106 E HN 0.528 nan 8.360 nan 0.000 0.448 107 K N 0.659 121.046 120.400 -0.021 0.000 2.044 107 K HA -0.211 4.109 4.320 0.000 0.000 0.210 107 K C 2.330 178.906 176.600 -0.040 0.000 1.049 107 K CA 1.256 57.526 56.287 -0.027 0.000 0.927 107 K CB -0.237 32.246 32.500 -0.029 0.000 0.713 107 K HN 0.033 nan 8.250 nan 0.000 0.443 108 R N 1.530 122.000 120.500 -0.051 0.000 2.070 108 R HA -0.194 4.146 4.340 0.000 0.000 0.233 108 R C 2.310 178.562 176.300 -0.081 0.000 1.137 108 R CA 1.880 57.936 56.100 -0.074 0.000 0.945 108 R CB -0.156 30.095 30.300 -0.081 0.000 0.845 108 R HN 0.263 nan 8.270 nan 0.000 0.430 109 E N -0.209 119.952 120.200 -0.065 0.000 2.097 109 E HA -0.246 4.104 4.350 0.000 0.000 0.196 109 E C 1.737 178.325 176.600 -0.019 0.000 1.000 109 E CA 1.445 57.814 56.400 -0.052 0.000 0.804 109 E CB -0.129 29.566 29.700 -0.009 0.000 0.740 109 E HN 0.480 nan 8.360 nan 0.000 0.454 110 A N 1.329 124.142 122.820 -0.013 0.000 1.841 110 A HA -0.221 4.099 4.320 0.000 0.000 0.216 110 A C 2.200 179.782 177.584 -0.003 0.000 1.199 110 A CA 1.858 53.896 52.037 0.001 0.000 0.621 110 A CB -0.622 18.376 19.000 -0.004 0.000 0.835 110 A HN 0.221 nan 8.150 nan 0.000 0.445 111 R N -0.903 119.583 120.500 -0.022 0.000 2.096 111 R HA -0.027 4.313 4.340 0.000 0.000 0.235 111 R C 2.141 178.424 176.300 -0.029 0.000 1.127 111 R CA 1.220 57.306 56.100 -0.025 0.000 0.968 111 R CB -0.517 29.759 30.300 -0.039 0.000 0.861 111 R HN 0.556 nan 8.270 nan 0.000 0.440 112 L N 0.697 121.881 121.223 -0.066 0.000 2.131 112 L HA -0.204 4.136 4.340 0.000 0.000 0.210 112 L C 1.779 178.665 176.870 0.026 0.000 1.092 112 L CA 1.545 56.312 54.840 -0.121 0.000 0.759 112 L CB -0.011 41.852 42.059 -0.327 0.000 0.903 112 L HN 0.276 nan 8.230 nan 0.000 0.435 113 E N -0.844 119.410 120.200 0.089 0.000 2.099 113 E HA -0.026 4.324 4.350 0.000 0.000 0.191 113 E C 0.850 177.504 176.600 0.090 0.000 0.962 113 E CA 0.464 56.965 56.400 0.167 0.000 0.826 113 E CB 0.208 30.004 29.700 0.159 0.000 0.788 113 E HN 0.395 nan 8.360 nan 0.000 0.461 114 S N 2.379 118.109 115.700 0.051 0.000 2.998 114 S HA -0.112 4.358 4.470 0.000 0.000 0.348 114 S C 0.825 175.446 174.600 0.034 0.000 1.210 114 S CA 0.275 58.495 58.200 0.033 0.000 1.118 114 S CB 0.413 63.624 63.200 0.018 0.000 0.832 114 S HN 0.304 nan 8.310 nan 0.000 0.516 115 E N 1.662 121.882 120.200 0.033 0.000 2.396 115 E HA -0.189 4.161 4.350 0.000 0.000 0.200 115 E C 0.587 177.200 176.600 0.021 0.000 1.023 115 E CA 1.420 57.838 56.400 0.030 0.000 0.857 115 E CB -0.159 29.555 29.700 0.023 0.000 0.775 115 E HN 0.708 nan 8.360 nan 0.000 0.525 116 D N 0.051 120.461 120.400 0.017 0.000 2.339 116 D HA 0.052 4.692 4.640 0.000 0.000 0.217 116 D C -0.283 176.022 176.300 0.009 0.000 1.050 116 D CA 0.406 54.413 54.000 0.012 0.000 0.856 116 D CB 0.225 41.031 40.800 0.010 0.000 0.922 116 D HN 0.199 nan 8.370 nan 0.000 0.518 117 D N 0.040 120.445 120.400 0.009 0.000 2.756 117 D HA 0.142 4.782 4.640 0.000 0.000 0.226 117 D C -0.929 175.371 176.300 0.000 0.000 1.186 117 D CA -0.390 53.611 54.000 0.003 0.000 0.845 117 D CB 2.276 43.075 40.800 -0.002 0.000 1.610 117 D HN -0.148 nan 8.370 nan 0.000 0.465 118 S N 0.900 116.597 115.700 -0.006 0.000 2.451 118 S HA 0.861 5.331 4.470 0.000 0.000 0.301 118 S C -0.152 174.430 174.600 -0.030 0.000 1.116 118 S CA -0.708 57.485 58.200 -0.012 0.000 1.093 118 S CB 1.886 65.083 63.200 -0.005 0.000 1.017 118 S HN 0.555 nan 8.310 nan 0.000 0.482 119 A N 0.000 122.792 122.820 -0.047 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.994 52.037 -0.071 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