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 1nji_1_U DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.563 121.963 120.400 -0.001 0.000 2.361 2 K HA 0.165 4.485 4.320 0.000 0.000 0.194 2 K C 0.028 176.627 176.600 -0.001 0.000 1.032 2 K CA -0.190 56.096 56.287 -0.001 0.000 1.048 2 K CB 0.092 32.592 32.500 -0.000 0.000 0.842 2 K HN 0.663 nan 8.250 nan 0.000 0.526 3 Q N 2.003 121.802 119.800 -0.001 0.000 2.293 3 Q HA 0.099 4.439 4.340 0.000 0.000 0.263 3 Q C -2.084 173.915 176.000 -0.002 0.000 1.002 3 Q CA -1.895 53.907 55.803 -0.001 0.000 0.910 3 Q CB 1.033 29.771 28.738 -0.001 0.000 1.185 3 Q HN -0.032 nan 8.270 nan 0.000 0.401 4 P HA -0.247 nan 4.420 nan 0.000 0.217 4 P C 0.393 177.692 177.300 -0.003 0.000 1.158 4 P CA 1.357 64.456 63.100 -0.002 0.000 0.887 4 P CB 0.308 32.008 31.700 -0.001 0.000 0.792 5 D N -0.902 119.497 120.400 -0.002 0.000 2.104 5 D HA -0.150 4.490 4.640 0.000 0.000 0.194 5 D C 1.868 178.166 176.300 -0.003 0.000 0.994 5 D CA 1.205 55.203 54.000 -0.003 0.000 0.830 5 D CB -0.396 40.403 40.800 -0.002 0.000 0.959 5 D HN 0.189 nan 8.370 nan 0.000 0.452 6 K N 0.078 120.476 120.400 -0.003 0.000 2.057 6 K HA -0.106 4.214 4.320 0.000 0.000 0.206 6 K C 2.175 178.772 176.600 -0.005 0.000 1.050 6 K CA 0.716 57.001 56.287 -0.004 0.000 0.935 6 K CB -0.017 32.482 32.500 -0.003 0.000 0.715 6 K HN 0.140 nan 8.250 nan 0.000 0.439 7 Q N 0.820 120.617 119.800 -0.005 0.000 2.030 7 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 7 Q C 2.119 178.114 176.000 -0.008 0.000 0.986 7 Q CA 1.628 57.428 55.803 -0.006 0.000 0.843 7 Q CB -0.226 28.509 28.738 -0.005 0.000 0.904 7 Q HN 0.336 nan 8.270 nan 0.000 0.420 8 R N 0.525 121.021 120.500 -0.007 0.000 2.096 8 R HA -0.111 4.229 4.340 0.000 0.000 0.235 8 R C 2.379 178.674 176.300 -0.009 0.000 1.127 8 R CA 1.309 57.404 56.100 -0.008 0.000 0.968 8 R CB -0.252 30.044 30.300 -0.006 0.000 0.861 8 R HN 0.191 nan 8.270 nan 0.000 0.440 9 K N 1.264 121.659 120.400 -0.008 0.000 2.002 9 K HA -0.154 4.166 4.320 0.000 0.000 0.209 9 K C 2.181 178.774 176.600 -0.011 0.000 1.048 9 K CA 2.087 58.369 56.287 -0.008 0.000 0.930 9 K CB -0.115 32.382 32.500 -0.006 0.000 0.714 9 K HN 0.174 nan 8.250 nan 0.000 0.438 10 S N 0.152 115.845 115.700 -0.012 0.000 2.442 10 S HA -0.180 4.290 4.470 0.000 0.000 0.236 10 S C 1.890 176.476 174.600 -0.023 0.000 1.007 10 S CA 1.106 59.297 58.200 -0.016 0.000 0.965 10 S CB -0.231 62.960 63.200 -0.014 0.000 0.773 10 S HN 0.444 nan 8.310 nan 0.000 0.504 11 Q N 0.346 120.133 119.800 -0.021 0.000 2.163 11 Q HA 0.192 4.532 4.340 0.000 0.000 0.198 11 Q C 2.393 178.376 176.000 -0.027 0.000 0.954 11 Q CA 0.578 56.366 55.803 -0.026 0.000 0.851 11 Q CB -0.048 28.678 28.738 -0.020 0.000 0.928 11 Q HN 0.511 nan 8.270 nan 0.000 0.459 12 R N 0.149 120.636 120.500 -0.021 0.000 2.240 12 R HA 0.074 4.414 4.340 0.000 0.000 0.203 12 R C 1.185 177.473 176.300 -0.021 0.000 1.011 12 R CA 0.552 56.641 56.100 -0.019 0.000 1.007 12 R CB 0.379 30.671 30.300 -0.014 0.000 0.911 12 R HN 0.044 nan 8.270 nan 0.000 0.468 13 R N -0.599 119.888 120.500 -0.021 0.000 2.472 13 R HA 0.278 4.618 4.340 0.000 0.000 0.279 13 R C -0.144 176.142 176.300 -0.023 0.000 0.953 13 R CA -0.187 55.902 56.100 -0.018 0.000 1.088 13 R CB 1.216 31.510 30.300 -0.011 0.000 1.197 13 R HN -0.027 nan 8.270 nan 0.000 0.536 14 A N 3.125 125.922 122.820 -0.038 0.000 2.546 14 A HA 0.195 4.515 4.320 0.000 0.000 0.243 14 A C -2.108 175.442 177.584 -0.057 0.000 1.063 14 A CA -0.802 51.201 52.037 -0.057 0.000 0.757 14 A CB -0.113 18.837 19.000 -0.084 0.000 0.991 14 A HN -0.054 nan 8.150 nan 0.000 0.503 15 P HA 0.066 nan 4.420 nan 0.000 0.270 15 P C 1.200 178.488 177.300 -0.021 0.000 1.223 15 P CA -0.406 62.705 63.100 0.018 0.000 0.785 15 P CB 0.421 32.202 31.700 0.134 0.000 0.923 16 L N 1.417 122.652 121.223 0.021 0.000 2.010 16 L HA -0.298 4.042 4.340 0.000 0.000 0.219 16 L C 2.509 179.315 176.870 -0.106 0.000 1.077 16 L CA 1.954 56.768 54.840 -0.043 0.000 0.773 16 L CB -0.960 41.094 42.059 -0.008 0.000 0.892 16 L HN 0.683 nan 8.230 nan 0.000 0.436 17 H N -0.604 118.422 119.070 -0.072 0.000 2.521 17 H HA -0.114 4.442 4.556 0.000 0.000 0.286 17 H C 1.454 176.804 175.328 0.037 0.000 1.034 17 H CA 1.251 57.310 56.048 0.018 0.000 1.278 17 H CB -0.305 29.513 29.762 0.094 0.000 1.386 17 H HN 0.510 nan 8.280 nan 0.000 0.567 18 E N 0.575 120.413 120.200 -0.603 0.000 2.489 18 E HA 0.072 4.422 4.350 0.000 0.000 0.193 18 E C 1.775 178.243 176.600 -0.219 0.000 1.057 18 E CA -0.222 55.914 56.400 -0.440 0.000 0.866 18 E CB 0.313 29.753 29.700 -0.433 0.000 0.916 18 E HN 0.478 nan 8.360 nan 0.000 0.500 19 R N -0.270 120.086 120.500 -0.240 0.000 2.276 19 R HA 0.041 4.381 4.340 0.000 0.000 0.196 19 R C 1.587 177.791 176.300 -0.159 0.000 0.961 19 R CA 0.218 56.204 56.100 -0.190 0.000 1.024 19 R CB 0.070 30.252 30.300 -0.196 0.000 0.940 19 R HN 0.259 nan 8.270 nan 0.000 0.480 20 H N 2.151 121.193 119.070 -0.046 0.000 2.353 20 H HA -0.145 4.411 4.556 0.000 0.000 0.298 20 H C 1.769 177.078 175.328 -0.033 0.000 1.103 20 H CA 1.634 57.664 56.048 -0.030 0.000 1.293 20 H CB 0.053 29.804 29.762 -0.019 0.000 1.372 20 H HN 0.283 nan 8.280 nan 0.000 0.501 21 K N 1.063 121.504 120.400 0.070 0.000 2.442 21 K HA -0.111 4.210 4.320 0.000 0.000 0.198 21 K C 1.412 178.015 176.600 0.006 0.000 1.042 21 K CA 1.090 57.393 56.287 0.027 0.000 0.958 21 K CB -0.043 32.460 32.500 0.004 0.000 0.766 21 K HN 0.344 nan 8.250 nan 0.000 0.474 22 Q N 1.073 120.868 119.800 -0.009 0.000 2.360 22 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 22 Q C 0.736 176.733 176.000 -0.005 0.000 0.915 22 Q CA 0.420 56.214 55.803 -0.015 0.000 0.943 22 Q CB 0.842 29.560 28.738 -0.032 0.000 1.064 22 Q HN 0.344 nan 8.270 nan 0.000 0.511 23 V N -2.353 117.566 119.914 0.008 0.000 2.915 23 V HA 0.375 4.495 4.120 0.000 0.000 0.364 23 V C -0.084 176.021 176.094 0.018 0.000 1.354 23 V CA -0.639 61.669 62.300 0.014 0.000 1.213 23 V CB -0.151 31.684 31.823 0.019 0.000 1.268 23 V HN 0.055 nan 8.190 nan 0.000 0.557 24 R N 1.361 121.869 120.500 0.013 0.000 2.457 24 R HA 0.874 5.214 4.340 0.000 0.000 0.284 24 R C -0.101 176.201 176.300 0.005 0.000 1.024 24 R CA 0.365 56.470 56.100 0.009 0.000 1.025 24 R CB 1.876 32.180 30.300 0.007 0.000 1.063 24 R HN 0.582 nan 8.270 nan 0.000 0.493 25 A N 1.128 123.949 122.820 0.002 0.000 2.498 25 A HA 0.423 4.743 4.320 0.000 0.000 0.298 25 A C -0.438 177.148 177.584 0.004 0.000 1.075 25 A CA -0.620 51.419 52.037 0.003 0.000 0.714 25 A CB 1.904 20.906 19.000 0.003 0.000 1.299 25 A HN 0.565 nan 8.150 nan 0.000 0.407 26 T N 0.944 115.502 114.554 0.007 0.000 2.900 26 T HA 0.457 4.807 4.350 0.000 0.000 0.307 26 T C -0.064 174.643 174.700 0.013 0.000 1.065 26 T CA 0.218 62.324 62.100 0.010 0.000 1.105 26 T CB -0.344 68.531 68.868 0.012 0.000 0.979 26 T HN 0.398 nan 8.240 nan 0.000 0.544 27 L N 3.365 124.599 121.223 0.018 0.000 2.334 27 L HA 0.419 4.759 4.340 0.000 0.000 0.275 27 L C 1.066 177.954 176.870 0.031 0.000 1.036 27 L CA -0.969 53.886 54.840 0.026 0.000 0.807 27 L CB 1.695 43.777 42.059 0.038 0.000 1.231 27 L HN 0.796 nan 8.230 nan 0.000 0.438 28 S N 1.228 116.948 115.700 0.033 0.000 2.572 28 S HA 0.083 4.553 4.470 0.000 0.000 0.267 28 S C 1.201 175.821 174.600 0.034 0.000 1.361 28 S CA -0.027 58.192 58.200 0.031 0.000 1.009 28 S CB 0.989 64.209 63.200 0.032 0.000 0.888 28 S HN 0.731 nan 8.310 nan 0.000 0.553 29 A N 1.280 124.116 122.820 0.026 0.000 1.883 29 A HA -0.156 4.164 4.320 0.000 0.000 0.217 29 A C 1.912 179.512 177.584 0.027 0.000 1.186 29 A CA 1.846 53.898 52.037 0.024 0.000 0.624 29 A CB -1.209 17.801 19.000 0.017 0.000 0.822 29 A HN 0.915 nan 8.150 nan 0.000 0.444 30 D N 0.141 120.557 120.400 0.026 0.000 2.106 30 D HA -0.164 4.476 4.640 0.000 0.000 0.191 30 D C 1.974 178.298 176.300 0.040 0.000 0.997 30 D CA 1.483 55.497 54.000 0.024 0.000 0.834 30 D CB -0.459 40.355 40.800 0.022 0.000 0.956 30 D HN 0.471 nan 8.370 nan 0.000 0.448 31 L N 0.512 121.780 121.223 0.076 0.000 2.131 31 L HA -0.137 4.203 4.340 0.000 0.000 0.210 31 L C 2.673 179.642 176.870 0.166 0.000 1.092 31 L CA 0.963 55.896 54.840 0.155 0.000 0.759 31 L CB -0.268 41.881 42.059 0.150 0.000 0.903 31 L HN -0.033 nan 8.230 nan 0.000 0.435 32 R N -0.155 120.402 120.500 0.094 0.000 2.081 32 R HA -0.198 4.142 4.340 0.000 0.000 0.235 32 R C 2.239 178.576 176.300 0.061 0.000 1.131 32 R CA 1.471 57.618 56.100 0.079 0.000 0.960 32 R CB -0.222 30.106 30.300 0.047 0.000 0.856 32 R HN 0.232 nan 8.270 nan 0.000 0.436 33 E N 1.258 121.476 120.200 0.032 0.000 2.051 33 E HA -0.206 4.144 4.350 0.000 0.000 0.192 33 E C 1.775 178.352 176.600 -0.038 0.000 0.991 33 E CA 1.517 57.917 56.400 -0.001 0.000 0.799 33 E CB -0.040 29.654 29.700 -0.010 0.000 0.748 33 E HN 0.267 nan 8.360 nan 0.000 0.449 34 E N -1.487 118.669 120.200 -0.074 0.000 2.077 34 E HA -0.192 4.158 4.350 0.000 0.000 0.193 34 E C 0.922 177.280 176.600 -0.402 0.000 0.989 34 E CA 1.249 57.489 56.400 -0.266 0.000 0.800 34 E CB -0.036 29.441 29.700 -0.372 0.000 0.746 34 E HN 0.446 nan 8.360 nan 0.000 0.452 35 Y N -1.487 118.812 120.300 -0.000 0.000 2.481 35 Y HA 0.316 4.866 4.550 0.000 0.000 0.247 35 Y C 0.974 176.874 175.900 -0.001 0.000 1.151 35 Y CA 0.127 58.226 58.100 -0.001 0.000 1.238 35 Y CB 1.452 39.911 38.460 -0.002 0.000 1.179 35 Y HN 0.102 nan 8.280 nan 0.000 0.524 36 G N 1.497 110.364 108.800 0.112 0.000 2.314 36 G HA2 -0.257 3.703 3.960 0.000 0.000 0.292 36 G HA3 -0.257 3.703 3.960 0.000 0.000 0.292 36 G C -0.318 174.624 174.900 0.071 0.000 1.059 36 G CA 0.141 45.283 45.100 0.071 0.000 0.982 36 G HN 0.415 nan 8.290 nan 0.000 0.505 37 Q N -2.012 117.835 119.800 0.079 0.000 2.379 37 Q HA 0.510 4.850 4.340 0.000 0.000 0.278 37 Q C 0.919 176.946 176.000 0.044 0.000 1.068 37 Q CA -0.982 54.853 55.803 0.052 0.000 0.816 37 Q CB 1.619 30.384 28.738 0.044 0.000 1.387 37 Q HN 0.217 nan 8.270 nan 0.000 0.413 38 R N 1.046 121.563 120.500 0.028 0.000 2.140 38 R HA 0.059 4.399 4.340 0.000 0.000 0.213 38 R C 0.193 176.504 176.300 0.019 0.000 1.059 38 R CA 1.130 57.245 56.100 0.024 0.000 1.000 38 R CB 0.457 30.768 30.300 0.018 0.000 0.910 38 R HN 0.707 nan 8.270 nan 0.000 0.455 39 N N -1.315 117.392 118.700 0.012 0.000 2.902 39 N HA 0.348 5.088 4.740 0.000 0.000 0.268 39 N C -1.697 173.807 175.510 -0.010 0.000 1.450 39 N CA -0.825 52.227 53.050 0.003 0.000 0.819 39 N CB 2.167 40.657 38.487 0.004 0.000 1.540 39 N HN -0.092 nan 8.380 nan 0.000 0.545 40 V N -0.534 119.369 119.914 -0.018 0.000 3.178 40 V HA 0.392 4.512 4.120 0.000 0.000 0.302 40 V C -1.071 175.008 176.094 -0.026 0.000 1.262 40 V CA -0.953 61.325 62.300 -0.037 0.000 1.030 40 V CB 2.453 34.236 31.823 -0.065 0.000 1.074 40 V HN 0.798 nan 8.190 nan 0.000 0.438 41 R N 3.426 123.908 120.500 -0.030 0.000 2.288 41 R HA 0.421 4.761 4.340 0.000 0.000 0.330 41 R C -0.830 175.462 176.300 -0.013 0.000 1.069 41 R CA -0.286 55.809 56.100 -0.008 0.000 0.941 41 R CB 0.599 30.897 30.300 -0.004 0.000 0.998 41 R HN 0.646 nan 8.270 nan 0.000 0.452 42 V N 5.667 125.580 119.914 -0.003 0.000 2.625 42 V HA -0.119 4.001 4.120 0.000 0.000 0.305 42 V C 0.680 176.772 176.094 -0.003 0.000 1.055 42 V CA 0.753 63.050 62.300 -0.005 0.000 1.209 42 V CB -0.034 31.790 31.823 0.002 0.000 0.877 42 V HN 0.826 nan 8.190 nan 0.000 0.489 43 N N 3.066 121.758 118.700 -0.014 0.000 2.384 43 N HA 0.459 5.199 4.740 0.000 0.000 0.301 43 N C 0.744 176.248 175.510 -0.011 0.000 1.133 43 N CA -0.197 52.845 53.050 -0.013 0.000 0.853 43 N CB 2.035 40.506 38.487 -0.026 0.000 1.241 43 N HN 0.692 nan 8.380 nan 0.000 0.502 44 A N 0.642 123.456 122.820 -0.011 0.000 2.263 44 A HA 0.065 4.385 4.320 0.000 0.000 0.205 44 A C 1.417 178.995 177.584 -0.010 0.000 1.226 44 A CA 1.160 53.190 52.037 -0.012 0.000 0.810 44 A CB -0.669 18.320 19.000 -0.018 0.000 0.784 44 A HN 0.765 nan 8.150 nan 0.000 0.486 45 G N -1.147 107.646 108.800 -0.011 0.000 2.781 45 G HA2 0.150 4.111 3.960 0.000 0.000 0.208 45 G HA3 0.150 4.111 3.960 0.000 0.000 0.208 45 G C 0.008 174.903 174.900 -0.007 0.000 1.099 45 G CA -0.043 45.051 45.100 -0.009 0.000 0.776 45 G HN 0.414 nan 8.290 nan 0.000 0.532 46 D N 1.076 121.470 120.400 -0.010 0.000 2.362 46 D HA 0.303 4.943 4.640 0.000 0.000 0.238 46 D C -0.036 176.263 176.300 -0.001 0.000 1.212 46 D CA 0.694 54.689 54.000 -0.008 0.000 0.902 46 D CB 0.861 41.653 40.800 -0.013 0.000 1.180 46 D HN -0.120 nan 8.370 nan 0.000 0.445 47 T N 0.361 114.917 114.554 0.003 0.000 2.859 47 T HA 0.540 4.890 4.350 0.000 0.000 0.281 47 T C -0.303 174.401 174.700 0.007 0.000 1.005 47 T CA -0.537 61.567 62.100 0.007 0.000 1.025 47 T CB 1.588 70.463 68.868 0.011 0.000 0.977 47 T HN 0.043 nan 8.240 nan 0.000 0.458 48 V N 2.399 122.318 119.914 0.008 0.000 3.159 48 V HA 0.564 4.684 4.120 0.000 0.000 0.308 48 V C -1.361 174.741 176.094 0.013 0.000 1.190 48 V CA -1.015 61.291 62.300 0.009 0.000 1.037 48 V CB 2.531 34.356 31.823 0.004 0.000 1.060 48 V HN 1.008 nan 8.190 nan 0.000 0.437 49 E N 2.033 122.243 120.200 0.016 0.000 2.210 49 E HA 0.655 5.005 4.350 0.000 0.000 0.266 49 E C -1.450 175.166 176.600 0.026 0.000 0.883 49 E CA -0.760 55.653 56.400 0.023 0.000 0.761 49 E CB 2.089 31.804 29.700 0.024 0.000 1.156 49 E HN 0.282 nan 8.360 nan 0.000 0.412 50 V N 5.022 124.958 119.914 0.036 0.000 2.446 50 V HA 0.004 4.124 4.120 0.000 0.000 0.276 50 V C 0.850 176.973 176.094 0.049 0.000 1.030 50 V CA 0.058 62.386 62.300 0.046 0.000 1.033 50 V CB 0.215 32.087 31.823 0.082 0.000 0.993 50 V HN 0.784 nan 8.190 nan 0.000 0.477 51 L N 4.492 125.738 121.223 0.039 0.000 2.640 51 L HA 0.305 4.645 4.340 0.000 0.000 0.230 51 L C 1.824 178.715 176.870 0.035 0.000 1.123 51 L CA 0.143 55.003 54.840 0.033 0.000 0.900 51 L CB -0.046 42.028 42.059 0.024 0.000 1.146 51 L HN 0.574 nan 8.230 nan 0.000 0.484 52 R N -0.613 119.914 120.500 0.045 0.000 2.769 52 R HA 0.244 4.584 4.340 0.000 0.000 0.191 52 R C 1.110 177.444 176.300 0.057 0.000 0.881 52 R CA 0.677 56.803 56.100 0.042 0.000 1.133 52 R CB -0.149 30.170 30.300 0.032 0.000 1.607 52 R HN 0.199 nan 8.270 nan 0.000 0.613 53 G N 1.198 110.051 108.800 0.089 0.000 2.393 53 G HA2 -0.123 3.837 3.960 0.000 0.000 0.268 53 G HA3 -0.123 3.837 3.960 0.000 0.000 0.268 53 G C 0.360 175.324 174.900 0.107 0.000 1.472 53 G CA 0.180 45.356 45.100 0.126 0.000 1.059 53 G HN 0.022 nan 8.290 nan 0.000 0.555 54 D N -0.916 119.557 120.400 0.121 0.000 2.317 54 D HA 0.029 4.669 4.640 0.000 0.000 0.211 54 D C 1.727 177.914 176.300 -0.189 0.000 0.966 54 D CA 0.551 54.507 54.000 -0.074 0.000 0.876 54 D CB 0.020 40.709 40.800 -0.185 0.000 0.927 54 D HN 0.228 nan 8.370 nan 0.000 0.519 55 F N 0.841 120.787 119.950 -0.008 0.000 2.693 55 F HA 0.339 4.866 4.527 0.000 0.000 0.303 55 F C 1.166 176.963 175.800 -0.004 0.000 1.097 55 F CA -0.626 57.370 58.000 -0.007 0.000 1.330 55 F CB -0.452 38.542 39.000 -0.010 0.000 1.067 55 F HN -0.239 nan 8.300 nan 0.000 0.565 56 A N 0.333 123.234 122.820 0.135 0.000 2.565 56 A HA 0.382 4.702 4.320 0.000 0.000 0.237 56 A C 1.579 179.200 177.584 0.063 0.000 1.053 56 A CA 1.063 53.151 52.037 0.085 0.000 0.755 56 A CB -0.626 18.404 19.000 0.050 0.000 0.980 56 A HN 0.926 nan 8.150 nan 0.000 0.506 57 G N 1.442 110.276 108.800 0.057 0.000 2.345 57 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 57 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 57 G C 0.214 175.145 174.900 0.052 0.000 1.058 57 G CA 0.330 45.456 45.100 0.043 0.000 0.632 57 G HN 0.877 nan 8.290 nan 0.000 0.508 58 E N 1.150 121.398 120.200 0.079 0.000 2.390 58 E HA 0.523 4.873 4.350 0.000 0.000 0.261 58 E C 0.004 176.641 176.600 0.062 0.000 1.076 58 E CA 0.216 56.665 56.400 0.082 0.000 0.905 58 E CB 0.817 30.600 29.700 0.139 0.000 0.984 58 E HN 0.496 nan 8.360 nan 0.000 0.427 59 E N -0.440 119.788 120.200 0.047 0.000 2.336 59 E HA 0.669 5.019 4.350 0.000 0.000 0.267 59 E C -0.676 175.940 176.600 0.027 0.000 0.906 59 E CA -0.777 55.642 56.400 0.032 0.000 0.781 59 E CB 2.133 31.849 29.700 0.026 0.000 1.261 59 E HN 0.567 nan 8.360 nan 0.000 0.436 60 G N 0.890 109.700 108.800 0.017 0.000 2.356 60 G HA2 0.162 4.122 3.960 0.000 0.000 0.294 60 G HA3 0.162 4.122 3.960 0.000 0.000 0.294 60 G C -1.645 173.260 174.900 0.008 0.000 1.423 60 G CA -0.802 44.305 45.100 0.012 0.000 0.806 60 G HN 0.500 nan 8.290 nan 0.000 0.527 61 E N -0.148 120.056 120.200 0.007 0.000 2.301 61 E HA 0.487 4.838 4.350 0.000 0.000 0.275 61 E C -0.247 176.356 176.600 0.005 0.000 1.030 61 E CA -0.651 55.753 56.400 0.006 0.000 0.852 61 E CB 1.524 31.228 29.700 0.007 0.000 1.060 61 E HN 0.251 nan 8.360 nan 0.000 0.401 62 V N 6.619 126.535 119.914 0.004 0.000 2.446 62 V HA -0.032 4.088 4.120 0.000 0.000 0.276 62 V C 1.114 177.213 176.094 0.008 0.000 1.030 62 V CA -0.107 62.197 62.300 0.007 0.000 1.033 62 V CB 0.502 32.327 31.823 0.003 0.000 0.993 62 V HN 0.763 nan 8.190 nan 0.000 0.477 63 I N 3.309 123.892 120.570 0.022 0.000 2.852 63 I HA 0.157 4.327 4.170 0.000 0.000 0.264 63 I C 0.832 176.938 176.117 -0.019 0.000 1.179 63 I CA 0.824 62.133 61.300 0.015 0.000 1.480 63 I CB -0.726 37.299 38.000 0.042 0.000 1.111 63 I HN 0.739 nan 8.210 nan 0.000 0.441 64 N N -0.596 118.082 118.700 -0.036 0.000 2.555 64 N HA 0.380 5.120 4.740 0.000 0.000 0.265 64 N C -1.604 173.837 175.510 -0.115 0.000 1.135 64 N CA -0.236 52.733 53.050 -0.136 0.000 0.925 64 N CB 2.258 40.529 38.487 -0.359 0.000 1.662 64 N HN -0.272 nan 8.380 nan 0.000 0.489 65 V N 2.242 122.097 119.914 -0.098 0.000 2.380 65 V HA 0.347 4.467 4.120 0.000 0.000 0.286 65 V C -0.961 175.095 176.094 -0.064 0.000 1.015 65 V CA -0.795 61.473 62.300 -0.054 0.000 0.834 65 V CB 1.284 33.099 31.823 -0.014 0.000 1.009 65 V HN 0.681 nan 8.190 nan 0.000 0.428 66 D N 4.466 124.827 120.400 -0.064 0.000 2.359 66 D HA 0.297 4.937 4.640 0.000 0.000 0.230 66 D C 0.929 177.203 176.300 -0.043 0.000 1.118 66 D CA -0.261 53.704 54.000 -0.058 0.000 0.844 66 D CB 1.763 42.532 40.800 -0.053 0.000 1.059 66 D HN 0.405 nan 8.370 nan 0.000 0.493 67 L N 3.009 124.198 121.223 -0.058 0.000 2.093 67 L HA -0.114 4.226 4.340 0.000 0.000 0.208 67 L C 2.099 178.925 176.870 -0.074 0.000 1.085 67 L CA 0.759 55.548 54.840 -0.086 0.000 0.755 67 L CB -0.149 41.826 42.059 -0.141 0.000 0.904 67 L HN 0.509 nan 8.230 nan 0.000 0.435 68 D N 0.734 121.100 120.400 -0.056 0.000 2.084 68 D HA -0.194 4.446 4.640 0.000 0.000 0.194 68 D C 1.756 178.037 176.300 -0.032 0.000 0.990 68 D CA 1.364 55.338 54.000 -0.043 0.000 0.826 68 D CB 0.210 40.990 40.800 -0.032 0.000 0.971 68 D HN 0.243 nan 8.370 nan 0.000 0.453 69 K N -0.023 120.364 120.400 -0.022 0.000 2.444 69 K HA 0.263 4.583 4.320 0.000 0.000 0.193 69 K C 0.553 177.148 176.600 -0.009 0.000 1.024 69 K CA 0.437 56.718 56.287 -0.010 0.000 1.077 69 K CB 0.425 32.929 32.500 0.005 0.000 0.833 69 K HN 0.152 nan 8.250 nan 0.000 0.517 70 A N 0.973 123.781 122.820 -0.020 0.000 2.466 70 A HA -0.153 4.167 4.320 0.000 0.000 0.295 70 A C -0.152 177.431 177.584 -0.001 0.000 1.465 70 A CA 0.541 52.567 52.037 -0.018 0.000 0.744 70 A CB -1.817 17.170 19.000 -0.022 0.000 1.098 70 A HN 0.085 nan 8.150 nan 0.000 0.402 71 V N 1.034 120.954 119.914 0.010 0.000 3.114 71 V HA 0.832 4.952 4.120 0.000 0.000 0.308 71 V C 0.141 176.269 176.094 0.058 0.000 1.168 71 V CA -0.148 62.172 62.300 0.034 0.000 1.015 71 V CB 2.391 34.244 31.823 0.051 0.000 1.050 71 V HN 1.126 nan 8.190 nan 0.000 0.433 72 I N -0.684 119.936 120.570 0.084 0.000 2.828 72 I HA 0.731 4.901 4.170 0.000 0.000 0.302 72 I C -1.324 174.926 176.117 0.221 0.000 1.101 72 I CA -0.732 60.636 61.300 0.113 0.000 1.031 72 I CB 2.493 40.519 38.000 0.043 0.000 1.231 72 I HN 0.555 nan 8.210 nan 0.000 0.427 73 H N 3.953 122.991 119.070 -0.053 0.000 2.519 73 H HA 0.643 5.199 4.556 0.000 0.000 0.316 73 H C -0.703 174.584 175.328 -0.068 0.000 1.065 73 H CA -0.751 55.256 56.048 -0.068 0.000 1.264 73 H CB 1.925 31.656 29.762 -0.052 0.000 1.413 73 H HN 0.419 nan 8.280 nan 0.000 0.465 74 V N 3.090 122.997 119.914 -0.012 0.000 2.459 74 V HA 0.111 4.231 4.120 0.000 0.000 0.295 74 V C 0.521 176.590 176.094 -0.042 0.000 1.029 74 V CA -1.056 61.226 62.300 -0.030 0.000 0.874 74 V CB 1.669 33.453 31.823 -0.064 0.000 0.985 74 V HN 0.781 nan 8.190 nan 0.000 0.438 75 E N 3.829 124.022 120.200 -0.011 0.000 2.529 75 E HA -0.071 4.279 4.350 0.000 0.000 0.259 75 E C 0.221 176.814 176.600 -0.011 0.000 0.966 75 E CA 0.670 57.067 56.400 -0.005 0.000 0.937 75 E CB 0.171 29.875 29.700 0.007 0.000 0.923 75 E HN 0.768 nan 8.360 nan 0.000 0.468 76 D N 1.488 121.885 120.400 -0.006 0.000 2.946 76 D HA -0.165 4.475 4.640 0.000 0.000 0.202 76 D C -0.558 175.753 176.300 0.019 0.000 1.068 76 D CA 0.988 54.999 54.000 0.019 0.000 1.011 76 D CB -1.103 39.722 40.800 0.041 0.000 1.105 76 D HN 0.239 nan 8.370 nan 0.000 0.425 77 V N 1.999 121.847 119.914 -0.109 0.000 2.222 77 V HA 0.354 4.474 4.120 0.000 0.000 0.253 77 V C 0.995 176.860 176.094 -0.382 0.000 1.210 77 V CA 0.613 62.675 62.300 -0.395 0.000 1.079 77 V CB 0.609 32.079 31.823 -0.588 0.000 1.265 77 V HN 0.315 nan 8.190 nan 0.000 0.494 78 T N 1.646 116.154 114.554 -0.077 0.000 2.858 78 T HA 0.839 5.189 4.350 0.000 0.000 0.285 78 T C -0.728 174.049 174.700 0.128 0.000 1.052 78 T CA -0.878 61.211 62.100 -0.020 0.000 1.009 78 T CB 2.084 70.955 68.868 0.006 0.000 1.241 78 T HN 0.159 nan 8.240 nan 0.000 0.542 79 L N 0.569 121.829 121.223 0.061 0.000 2.354 79 L HA 0.625 4.965 4.340 0.000 0.000 0.269 79 L C -0.462 176.435 176.870 0.045 0.000 1.005 79 L CA -1.116 53.770 54.840 0.078 0.000 0.819 79 L CB 2.150 44.240 42.059 0.052 0.000 1.311 79 L HN 0.804 nan 8.230 nan 0.000 0.423 80 E N 3.176 123.401 120.200 0.042 0.000 2.105 80 E HA 0.201 4.551 4.350 0.000 0.000 0.285 80 E C -0.780 175.831 176.600 0.019 0.000 1.055 80 E CA -0.255 56.160 56.400 0.026 0.000 0.843 80 E CB 0.649 30.362 29.700 0.022 0.000 1.067 80 E HN 0.259 nan 8.360 nan 0.000 0.398 81 K N 2.485 122.894 120.400 0.014 0.000 2.118 81 K HA 0.150 4.470 4.320 0.000 0.000 0.240 81 K C 1.006 177.611 176.600 0.009 0.000 1.035 81 K CA 0.020 56.313 56.287 0.011 0.000 0.899 81 K CB 0.562 33.068 32.500 0.009 0.000 1.085 81 K HN 0.536 nan 8.250 nan 0.000 0.498 82 T N 1.040 115.599 114.554 0.008 0.000 2.777 82 T HA -0.154 4.196 4.350 0.000 0.000 0.266 82 T C 1.193 175.896 174.700 0.006 0.000 1.040 82 T CA 1.930 64.033 62.100 0.006 0.000 1.141 82 T CB -0.389 68.482 68.868 0.005 0.000 0.868 82 T HN 0.728 nan 8.240 nan 0.000 0.444 83 D N 0.688 121.091 120.400 0.006 0.000 2.392 83 D HA 0.195 4.835 4.640 0.000 0.000 0.228 83 D C 1.524 177.828 176.300 0.007 0.000 1.003 83 D CA 0.863 54.867 54.000 0.006 0.000 0.917 83 D CB -0.639 40.165 40.800 0.006 0.000 0.890 83 D HN 0.509 nan 8.370 nan 0.000 0.532 84 G N -0.142 108.663 108.800 0.008 0.000 2.232 84 G HA2 -0.320 3.640 3.960 0.000 0.000 0.226 84 G HA3 -0.320 3.640 3.960 0.000 0.000 0.226 84 G C 0.126 175.032 174.900 0.010 0.000 0.996 84 G CA 0.052 45.157 45.100 0.009 0.000 0.626 84 G HN 0.612 nan 8.290 nan 0.000 0.509 85 E N 0.969 121.175 120.200 0.010 0.000 2.436 85 E HA 0.380 4.730 4.350 0.000 0.000 0.262 85 E C -0.102 176.506 176.600 0.013 0.000 1.063 85 E CA 0.129 56.535 56.400 0.011 0.000 0.944 85 E CB 0.292 29.998 29.700 0.010 0.000 0.950 85 E HN 0.389 nan 8.360 nan 0.000 0.444 86 E N 2.691 122.899 120.200 0.013 0.000 2.155 86 E HA 0.310 4.660 4.350 0.000 0.000 0.264 86 E C -1.227 175.378 176.600 0.008 0.000 0.886 86 E CA -0.831 55.577 56.400 0.015 0.000 0.752 86 E CB 1.352 31.063 29.700 0.019 0.000 1.133 86 E HN 0.376 nan 8.360 nan 0.000 0.414 87 V N 2.007 121.920 119.914 -0.000 0.000 2.815 87 V HA 0.722 4.842 4.120 0.000 0.000 0.314 87 V C -2.503 173.554 176.094 -0.062 0.000 1.064 87 V CA -2.608 59.681 62.300 -0.017 0.000 0.952 87 V CB 1.437 33.253 31.823 -0.012 0.000 1.020 87 V HN 0.563 nan 8.190 nan 0.000 0.439 88 P HA 0.214 nan 4.420 nan 0.000 0.271 88 P C -0.992 176.104 177.300 -0.340 0.000 1.216 88 P CA -0.200 62.734 63.100 -0.276 0.000 0.776 88 P CB 0.931 32.370 31.700 -0.434 0.000 0.881 89 R N 4.721 125.008 120.500 -0.355 0.000 2.233 89 R HA 0.422 4.762 4.340 0.000 0.000 0.334 89 R C -2.500 173.594 176.300 -0.344 0.000 1.037 89 R CA -2.795 53.126 56.100 -0.298 0.000 0.920 89 R CB -0.866 29.257 30.300 -0.295 0.000 1.137 89 R HN 0.285 nan 8.270 nan 0.000 0.492 90 P HA -0.041 nan 4.420 nan 0.000 0.263 90 P C -0.841 176.389 177.300 -0.118 0.000 1.175 90 P CA 0.431 63.425 63.100 -0.177 0.000 0.761 90 P CB 0.472 32.129 31.700 -0.071 0.000 0.794 91 L N 2.151 123.330 121.223 -0.074 0.000 2.354 91 L HA 0.442 4.782 4.340 0.000 0.000 0.269 91 L C 0.303 177.164 176.870 -0.017 0.000 1.005 91 L CA -0.905 53.901 54.840 -0.056 0.000 0.819 91 L CB 1.954 43.967 42.059 -0.077 0.000 1.311 91 L HN 0.298 nan 8.230 nan 0.000 0.423 92 D N 0.529 120.924 120.400 -0.009 0.000 2.264 92 D HA 0.054 4.694 4.640 0.000 0.000 0.250 92 D C 1.113 177.413 176.300 0.001 0.000 1.113 92 D CA -0.145 53.855 54.000 -0.001 0.000 0.871 92 D CB 2.034 42.835 40.800 0.002 0.000 1.167 92 D HN 0.731 nan 8.370 nan 0.000 0.447 93 T N 0.377 114.933 114.554 0.003 0.000 2.897 93 T HA -0.210 4.140 4.350 0.000 0.000 0.271 93 T C 1.791 176.494 174.700 0.005 0.000 1.084 93 T CA 1.475 63.577 62.100 0.004 0.000 1.123 93 T CB -0.090 68.781 68.868 0.005 0.000 0.865 93 T HN 0.267 nan 8.240 nan 0.000 0.496 94 S N 1.848 117.551 115.700 0.005 0.000 2.442 94 S HA -0.065 4.406 4.470 0.000 0.000 0.236 94 S C 1.475 176.080 174.600 0.009 0.000 1.007 94 S CA 0.755 58.959 58.200 0.007 0.000 0.965 94 S CB -0.604 62.599 63.200 0.006 0.000 0.773 94 S HN 0.590 nan 8.310 nan 0.000 0.504 95 N N 0.772 119.478 118.700 0.010 0.000 2.251 95 N HA 0.264 5.004 4.740 0.000 0.000 0.217 95 N C -0.749 174.770 175.510 0.016 0.000 1.124 95 N CA 0.083 53.142 53.050 0.016 0.000 0.843 95 N CB 1.050 39.550 38.487 0.020 0.000 1.024 95 N HN 0.196 nan 8.380 nan 0.000 0.501 96 V N 0.343 120.264 119.914 0.012 0.000 3.001 96 V HA 0.470 4.590 4.120 0.000 0.000 0.314 96 V C -0.361 175.740 176.094 0.011 0.000 1.099 96 V CA -0.960 61.346 62.300 0.011 0.000 0.989 96 V CB 3.431 35.257 31.823 0.005 0.000 1.040 96 V HN 0.034 nan 8.190 nan 0.000 0.434 97 R N 2.270 122.778 120.500 0.013 0.000 2.532 97 R HA 0.650 4.990 4.340 0.000 0.000 0.297 97 R C -1.882 174.425 176.300 0.012 0.000 0.984 97 R CA -0.448 55.660 56.100 0.013 0.000 0.884 97 R CB 2.048 32.358 30.300 0.016 0.000 1.182 97 R HN 0.502 nan 8.270 nan 0.000 0.442 98 V N 4.377 124.298 119.914 0.010 0.000 2.455 98 V HA 0.100 4.220 4.120 0.000 0.000 0.273 98 V C 1.372 177.476 176.094 0.017 0.000 1.045 98 V CA 0.256 62.561 62.300 0.009 0.000 0.976 98 V CB 1.087 32.910 31.823 -0.000 0.000 0.993 98 V HN 1.018 nan 8.190 nan 0.000 0.475 99 T N -0.605 113.960 114.554 0.018 0.000 2.990 99 T HA 0.175 4.525 4.350 0.000 0.000 0.250 99 T C 0.280 174.997 174.700 0.029 0.000 1.041 99 T CA 0.031 62.146 62.100 0.025 0.000 1.010 99 T CB 0.413 69.294 68.868 0.022 0.000 1.003 99 T HN 0.595 nan 8.240 nan 0.000 0.499 100 D N 0.204 120.617 120.400 0.022 0.000 2.947 100 D HA 0.439 5.079 4.640 0.000 0.000 0.224 100 D C -1.395 174.912 176.300 0.011 0.000 1.230 100 D CA -0.510 53.504 54.000 0.024 0.000 0.871 100 D CB 2.416 43.229 40.800 0.021 0.000 1.671 100 D HN 0.191 nan 8.370 nan 0.000 0.507 101 L N 1.946 123.175 121.223 0.010 0.000 2.334 101 L HA 0.356 4.696 4.340 0.000 0.000 0.276 101 L C 0.052 176.914 176.870 -0.013 0.000 1.014 101 L CA -0.890 53.939 54.840 -0.019 0.000 0.815 101 L CB 1.883 43.907 42.059 -0.059 0.000 1.268 101 L HN 0.308 nan 8.230 nan 0.000 0.428 102 D N 3.581 123.967 120.400 -0.024 0.000 2.396 102 D HA 0.233 4.873 4.640 0.000 0.000 0.225 102 D C -0.119 176.164 176.300 -0.028 0.000 1.121 102 D CA -0.132 53.857 54.000 -0.017 0.000 0.853 102 D CB 1.132 41.922 40.800 -0.016 0.000 1.043 102 D HN 0.406 nan 8.370 nan 0.000 0.500 103 L N 3.599 124.812 121.223 -0.017 0.000 2.984 103 L HA 0.224 4.564 4.340 0.000 0.000 0.246 103 L C 1.507 178.371 176.870 -0.010 0.000 1.268 103 L CA -0.185 54.643 54.840 -0.021 0.000 1.054 103 L CB 0.216 42.272 42.059 -0.006 0.000 1.393 103 L HN 0.323 nan 8.230 nan 0.000 0.532 104 E N 0.125 120.319 120.200 -0.011 0.000 2.409 104 E HA -0.128 4.222 4.350 0.000 0.000 0.198 104 E C 0.327 176.921 176.600 -0.010 0.000 1.024 104 E CA 0.469 56.865 56.400 -0.007 0.000 0.861 104 E CB 0.219 29.915 29.700 -0.007 0.000 0.788 104 E HN 0.327 nan 8.360 nan 0.000 0.521 105 D N 0.405 120.794 120.400 -0.018 0.000 2.232 105 D HA 0.035 4.675 4.640 0.000 0.000 0.242 105 D C 0.473 176.763 176.300 -0.018 0.000 1.093 105 D CA -0.090 53.898 54.000 -0.020 0.000 0.845 105 D CB 1.141 41.923 40.800 -0.030 0.000 1.124 105 D HN -0.074 nan 8.370 nan 0.000 0.467 106 E N 2.571 122.764 120.200 -0.012 0.000 2.058 106 E HA -0.198 4.152 4.350 0.000 0.000 0.194 106 E C 1.497 178.090 176.600 -0.012 0.000 0.997 106 E CA 1.169 57.565 56.400 -0.007 0.000 0.801 106 E CB 0.271 29.968 29.700 -0.004 0.000 0.746 106 E HN 0.489 nan 8.360 nan 0.000 0.450 107 K N 0.660 121.048 120.400 -0.019 0.000 2.032 107 K HA -0.173 4.147 4.320 0.000 0.000 0.209 107 K C 2.338 178.916 176.600 -0.037 0.000 1.048 107 K CA 1.111 57.383 56.287 -0.025 0.000 0.927 107 K CB -0.192 32.290 32.500 -0.029 0.000 0.712 107 K HN 0.009 nan 8.250 nan 0.000 0.441 108 R N 1.512 121.983 120.500 -0.048 0.000 2.070 108 R HA -0.191 4.149 4.340 0.000 0.000 0.233 108 R C 2.301 178.557 176.300 -0.073 0.000 1.137 108 R CA 1.854 57.913 56.100 -0.069 0.000 0.945 108 R CB -0.139 30.116 30.300 -0.076 0.000 0.845 108 R HN 0.268 nan 8.270 nan 0.000 0.430 109 E N -0.146 120.022 120.200 -0.054 0.000 2.097 109 E HA -0.234 4.116 4.350 0.000 0.000 0.196 109 E C 1.758 178.357 176.600 -0.002 0.000 1.000 109 E CA 1.387 57.766 56.400 -0.035 0.000 0.804 109 E CB -0.135 29.569 29.700 0.007 0.000 0.740 109 E HN 0.463 nan 8.360 nan 0.000 0.454 110 A N 1.376 124.195 122.820 -0.001 0.000 1.851 110 A HA -0.237 4.083 4.320 0.000 0.000 0.216 110 A C 2.226 179.814 177.584 0.007 0.000 1.195 110 A CA 1.831 53.874 52.037 0.010 0.000 0.622 110 A CB -0.662 18.339 19.000 0.001 0.000 0.831 110 A HN 0.226 nan 8.150 nan 0.000 0.444 111 R N -0.921 119.568 120.500 -0.017 0.000 2.103 111 R HA -0.120 4.220 4.340 0.000 0.000 0.242 111 R C 2.202 178.490 176.300 -0.021 0.000 1.142 111 R CA 1.580 57.667 56.100 -0.023 0.000 0.960 111 R CB -0.562 29.712 30.300 -0.044 0.000 0.858 111 R HN 0.559 nan 8.270 nan 0.000 0.439 112 L N 0.472 121.660 121.223 -0.058 0.000 1.989 112 L HA -0.250 4.090 4.340 0.000 0.000 0.211 112 L C 2.286 179.219 176.870 0.106 0.000 1.071 112 L CA 1.675 56.457 54.840 -0.095 0.000 0.749 112 L CB -0.280 41.551 42.059 -0.380 0.000 0.890 112 L HN 0.274 nan 8.230 nan 0.000 0.431 113 E N -0.394 119.908 120.200 0.170 0.000 2.047 113 E HA -0.116 4.234 4.350 0.000 0.000 0.191 113 E C 1.093 177.756 176.600 0.106 0.000 0.987 113 E CA 0.780 57.303 56.400 0.206 0.000 0.799 113 E CB -0.017 29.780 29.700 0.161 0.000 0.752 113 E HN 0.488 nan 8.360 nan 0.000 0.449 114 S N 1.035 116.773 115.700 0.063 0.000 2.550 114 S HA -0.133 4.337 4.470 0.000 0.000 0.285 114 S C 0.791 175.416 174.600 0.042 0.000 1.326 114 S CA 0.409 58.633 58.200 0.040 0.000 1.037 114 S CB 0.743 63.958 63.200 0.024 0.000 0.838 114 S HN 0.387 nan 8.310 nan 0.000 0.519 115 E N -0.294 119.924 120.200 0.030 0.000 2.481 115 E HA 0.158 4.508 4.350 0.000 0.000 0.198 115 E C -0.143 176.469 176.600 0.020 0.000 1.027 115 E CA -0.185 56.231 56.400 0.028 0.000 0.900 115 E CB 0.096 29.809 29.700 0.022 0.000 0.993 115 E HN 0.658 nan 8.360 nan 0.000 0.482 116 D N 0.457 120.867 120.400 0.017 0.000 2.433 116 D HA 0.120 4.760 4.640 0.000 0.000 0.211 116 D C -0.442 175.864 176.300 0.010 0.000 1.114 116 D CA 0.209 54.217 54.000 0.012 0.000 0.837 116 D CB 0.644 41.450 40.800 0.010 0.000 0.984 116 D HN 0.126 nan 8.370 nan 0.000 0.505 117 D N 0.234 120.641 120.400 0.011 0.000 2.661 117 D HA 0.194 4.834 4.640 0.000 0.000 0.228 117 D C -1.042 175.260 176.300 0.003 0.000 1.210 117 D CA -0.328 53.675 54.000 0.005 0.000 0.826 117 D CB 2.422 43.223 40.800 0.001 0.000 1.542 117 D HN -0.104 nan 8.370 nan 0.000 0.447 118 S N 0.489 116.186 115.700 -0.005 0.000 2.513 118 S HA 0.916 5.386 4.470 0.000 0.000 0.299 118 S C -0.346 174.234 174.600 -0.032 0.000 1.087 118 S CA -0.715 57.478 58.200 -0.013 0.000 1.012 118 S CB 2.012 65.209 63.200 -0.006 0.000 1.044 118 S HN 0.570 nan 8.310 nan 0.000 0.485 119 A N 0.000 122.788 122.820 -0.053 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 119 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486