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 1vq4_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.406 121.806 120.400 -0.001 0.000 2.361 2 K HA 0.179 4.499 4.320 0.000 0.000 0.194 2 K C 0.033 176.633 176.600 -0.001 0.000 1.032 2 K CA -0.222 56.064 56.287 -0.001 0.000 1.048 2 K CB 0.117 32.617 32.500 -0.000 0.000 0.842 2 K HN 0.649 nan 8.250 nan 0.000 0.526 3 Q N 1.997 121.796 119.800 -0.001 0.000 2.293 3 Q HA 0.089 4.429 4.340 0.000 0.000 0.263 3 Q C -2.041 173.958 176.000 -0.002 0.000 1.002 3 Q CA -1.842 53.961 55.803 -0.001 0.000 0.910 3 Q CB 0.992 29.730 28.738 -0.001 0.000 1.185 3 Q HN -0.027 nan 8.270 nan 0.000 0.401 4 P HA -0.240 nan 4.420 nan 0.000 0.216 4 P C 0.350 177.648 177.300 -0.002 0.000 1.157 4 P CA 1.344 64.443 63.100 -0.002 0.000 0.880 4 P CB 0.309 32.008 31.700 -0.001 0.000 0.791 5 D N -0.908 119.491 120.400 -0.002 0.000 2.117 5 D HA -0.140 4.500 4.640 0.000 0.000 0.197 5 D C 1.845 178.143 176.300 -0.003 0.000 0.987 5 D CA 1.163 55.162 54.000 -0.002 0.000 0.829 5 D CB -0.409 40.390 40.800 -0.002 0.000 0.961 5 D HN 0.208 nan 8.370 nan 0.000 0.460 6 K N 0.103 120.502 120.400 -0.003 0.000 2.097 6 K HA -0.084 4.236 4.320 0.000 0.000 0.205 6 K C 2.128 178.725 176.600 -0.005 0.000 1.050 6 K CA 0.615 56.900 56.287 -0.003 0.000 0.938 6 K CB 0.053 32.551 32.500 -0.003 0.000 0.718 6 K HN 0.129 nan 8.250 nan 0.000 0.442 7 Q N 0.910 120.708 119.800 -0.005 0.000 2.002 7 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 7 Q C 2.102 178.098 176.000 -0.007 0.000 0.988 7 Q CA 1.597 57.396 55.803 -0.006 0.000 0.843 7 Q CB -0.284 28.451 28.738 -0.005 0.000 0.908 7 Q HN 0.311 nan 8.270 nan 0.000 0.420 8 R N 0.646 121.142 120.500 -0.006 0.000 2.127 8 R HA -0.146 4.194 4.340 0.000 0.000 0.238 8 R C 2.353 178.647 176.300 -0.009 0.000 1.134 8 R CA 1.388 57.484 56.100 -0.007 0.000 0.975 8 R CB -0.245 30.052 30.300 -0.006 0.000 0.865 8 R HN 0.208 nan 8.270 nan 0.000 0.447 9 K N 1.129 121.525 120.400 -0.008 0.000 2.002 9 K HA -0.148 4.172 4.320 0.000 0.000 0.209 9 K C 2.238 178.832 176.600 -0.011 0.000 1.048 9 K CA 2.008 58.291 56.287 -0.008 0.000 0.930 9 K CB -0.091 32.406 32.500 -0.006 0.000 0.714 9 K HN 0.173 nan 8.250 nan 0.000 0.438 10 S N 0.394 116.088 115.700 -0.011 0.000 2.400 10 S HA -0.227 4.243 4.470 0.000 0.000 0.232 10 S C 2.001 176.588 174.600 -0.022 0.000 1.025 10 S CA 1.295 59.486 58.200 -0.015 0.000 0.993 10 S CB -0.382 62.809 63.200 -0.014 0.000 0.808 10 S HN 0.436 nan 8.310 nan 0.000 0.478 11 Q N 0.658 120.446 119.800 -0.020 0.000 2.083 11 Q HA 0.107 4.447 4.340 0.000 0.000 0.198 11 Q C 2.566 178.550 176.000 -0.026 0.000 0.969 11 Q CA 1.007 56.795 55.803 -0.024 0.000 0.838 11 Q CB -0.103 28.624 28.738 -0.019 0.000 0.900 11 Q HN 0.554 nan 8.270 nan 0.000 0.436 12 R N 0.049 120.537 120.500 -0.020 0.000 2.193 12 R HA 0.022 4.362 4.340 0.000 0.000 0.213 12 R C 1.570 177.858 176.300 -0.020 0.000 1.055 12 R CA 0.745 56.833 56.100 -0.019 0.000 0.995 12 R CB 0.211 30.503 30.300 -0.013 0.000 0.893 12 R HN 0.090 nan 8.270 nan 0.000 0.459 13 R N -0.117 120.372 120.500 -0.019 0.000 2.397 13 R HA 0.262 4.602 4.340 0.000 0.000 0.241 13 R C 0.118 176.405 176.300 -0.022 0.000 0.914 13 R CA -0.153 55.937 56.100 -0.017 0.000 1.071 13 R CB 0.886 31.180 30.300 -0.010 0.000 1.116 13 R HN -0.004 nan 8.270 nan 0.000 0.524 14 A N 3.131 125.931 122.820 -0.034 0.000 2.540 14 A HA 0.177 4.497 4.320 0.000 0.000 0.239 14 A C -2.052 175.500 177.584 -0.053 0.000 1.061 14 A CA -0.819 51.187 52.037 -0.052 0.000 0.758 14 A CB -0.086 18.869 19.000 -0.075 0.000 0.991 14 A HN -0.046 nan 8.150 nan 0.000 0.502 15 P HA 0.085 nan 4.420 nan 0.000 0.271 15 P C 1.172 178.453 177.300 -0.031 0.000 1.244 15 P CA -0.495 62.610 63.100 0.009 0.000 0.793 15 P CB 0.405 32.175 31.700 0.116 0.000 0.984 16 L N 0.678 121.914 121.223 0.022 0.000 1.990 16 L HA -0.252 4.088 4.340 0.000 0.000 0.213 16 L C 2.586 179.395 176.870 -0.101 0.000 1.072 16 L CA 1.798 56.613 54.840 -0.042 0.000 0.755 16 L CB -1.017 41.038 42.059 -0.007 0.000 0.889 16 L HN 0.644 nan 8.230 nan 0.000 0.432 17 H N -0.519 118.514 119.070 -0.060 0.000 2.489 17 H HA -0.151 4.405 4.556 0.000 0.000 0.293 17 H C 1.451 176.818 175.328 0.065 0.000 1.066 17 H CA 1.352 57.428 56.048 0.046 0.000 1.305 17 H CB -0.373 29.451 29.762 0.104 0.000 1.386 17 H HN 0.499 nan 8.280 nan 0.000 0.551 18 E N 0.451 120.294 120.200 -0.594 0.000 2.489 18 E HA 0.047 4.397 4.350 0.000 0.000 0.193 18 E C 1.849 178.327 176.600 -0.204 0.000 1.057 18 E CA -0.267 55.880 56.400 -0.422 0.000 0.866 18 E CB 0.306 29.747 29.700 -0.432 0.000 0.916 18 E HN 0.428 nan 8.360 nan 0.000 0.500 19 R N -0.132 120.234 120.500 -0.223 0.000 2.240 19 R HA 0.002 4.342 4.340 0.000 0.000 0.203 19 R C 1.605 177.814 176.300 -0.152 0.000 1.011 19 R CA 0.372 56.362 56.100 -0.183 0.000 1.007 19 R CB -0.046 30.131 30.300 -0.205 0.000 0.911 19 R HN 0.324 nan 8.270 nan 0.000 0.468 20 H N 2.194 121.237 119.070 -0.045 0.000 2.319 20 H HA -0.144 4.412 4.556 0.000 0.000 0.297 20 H C 1.888 177.198 175.328 -0.031 0.000 1.097 20 H CA 1.727 57.757 56.048 -0.029 0.000 1.285 20 H CB 0.004 29.755 29.762 -0.018 0.000 1.368 20 H HN 0.272 nan 8.280 nan 0.000 0.495 21 K N 1.106 121.553 120.400 0.078 0.000 2.442 21 K HA -0.134 4.186 4.320 0.000 0.000 0.198 21 K C 1.477 178.084 176.600 0.010 0.000 1.044 21 K CA 1.202 57.508 56.287 0.032 0.000 0.948 21 K CB -0.103 32.402 32.500 0.008 0.000 0.762 21 K HN 0.377 nan 8.250 nan 0.000 0.472 22 Q N 1.039 120.838 119.800 -0.003 0.000 2.425 22 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 22 Q C 0.923 176.921 176.000 -0.002 0.000 0.933 22 Q CA 0.618 56.414 55.803 -0.011 0.000 0.939 22 Q CB 0.699 29.420 28.738 -0.029 0.000 1.044 22 Q HN 0.351 nan 8.270 nan 0.000 0.513 23 V N -2.137 117.784 119.914 0.012 0.000 3.006 23 V HA 0.332 4.452 4.120 0.000 0.000 0.357 23 V C 0.006 176.111 176.094 0.019 0.000 1.377 23 V CA -0.533 61.776 62.300 0.016 0.000 1.198 23 V CB -0.197 31.640 31.823 0.023 0.000 1.216 23 V HN 0.060 nan 8.190 nan 0.000 0.520 24 R N 1.546 122.055 120.500 0.015 0.000 2.357 24 R HA 0.822 5.162 4.340 0.000 0.000 0.296 24 R C 0.010 176.314 176.300 0.006 0.000 1.052 24 R CA 0.459 56.565 56.100 0.010 0.000 0.988 24 R CB 1.712 32.017 30.300 0.008 0.000 1.025 24 R HN 0.554 nan 8.270 nan 0.000 0.469 25 A N 1.557 124.379 122.820 0.003 0.000 2.384 25 A HA 0.451 4.771 4.320 0.000 0.000 0.312 25 A C -0.353 177.234 177.584 0.005 0.000 1.113 25 A CA -0.618 51.422 52.037 0.005 0.000 0.779 25 A CB 1.844 20.846 19.000 0.004 0.000 1.307 25 A HN 0.563 nan 8.150 nan 0.000 0.436 26 T N 0.816 115.375 114.554 0.009 0.000 2.918 26 T HA 0.463 4.813 4.350 0.000 0.000 0.302 26 T C -0.074 174.634 174.700 0.014 0.000 1.045 26 T CA 0.121 62.228 62.100 0.012 0.000 1.114 26 T CB -0.410 68.466 68.868 0.013 0.000 0.965 26 T HN 0.384 nan 8.240 nan 0.000 0.540 27 L N 3.621 124.856 121.223 0.020 0.000 2.357 27 L HA 0.405 4.745 4.340 0.000 0.000 0.273 27 L C 1.160 178.051 176.870 0.034 0.000 1.080 27 L CA -0.879 53.979 54.840 0.029 0.000 0.803 27 L CB 1.528 43.613 42.059 0.043 0.000 1.174 27 L HN 0.790 nan 8.230 nan 0.000 0.443 28 S N 1.369 117.092 115.700 0.038 0.000 2.598 28 S HA 0.143 4.613 4.470 0.000 0.000 0.256 28 S C 1.147 175.769 174.600 0.036 0.000 1.350 28 S CA -0.034 58.187 58.200 0.034 0.000 0.984 28 S CB 1.029 64.250 63.200 0.035 0.000 0.930 28 S HN 0.713 nan 8.310 nan 0.000 0.577 29 A N 0.928 123.765 122.820 0.028 0.000 1.877 29 A HA -0.098 4.222 4.320 0.000 0.000 0.216 29 A C 1.875 179.473 177.584 0.025 0.000 1.186 29 A CA 1.696 53.748 52.037 0.024 0.000 0.620 29 A CB -1.210 17.799 19.000 0.016 0.000 0.822 29 A HN 0.887 nan 8.150 nan 0.000 0.443 30 D N 0.215 120.630 120.400 0.024 0.000 2.104 30 D HA -0.149 4.491 4.640 0.000 0.000 0.194 30 D C 1.959 178.277 176.300 0.029 0.000 0.994 30 D CA 1.335 55.344 54.000 0.017 0.000 0.830 30 D CB -0.439 40.370 40.800 0.016 0.000 0.959 30 D HN 0.459 nan 8.370 nan 0.000 0.452 31 L N 0.369 121.635 121.223 0.073 0.000 2.093 31 L HA -0.100 4.240 4.340 0.000 0.000 0.208 31 L C 2.653 179.626 176.870 0.171 0.000 1.085 31 L CA 0.896 55.834 54.840 0.163 0.000 0.755 31 L CB -0.218 41.947 42.059 0.178 0.000 0.904 31 L HN -0.057 nan 8.230 nan 0.000 0.435 32 R N -0.094 120.465 120.500 0.097 0.000 2.081 32 R HA -0.210 4.130 4.340 0.000 0.000 0.235 32 R C 2.247 178.582 176.300 0.058 0.000 1.131 32 R CA 1.575 57.724 56.100 0.081 0.000 0.960 32 R CB -0.221 30.108 30.300 0.048 0.000 0.856 32 R HN 0.235 nan 8.270 nan 0.000 0.436 33 E N 1.211 121.426 120.200 0.026 0.000 2.051 33 E HA -0.231 4.119 4.350 0.000 0.000 0.192 33 E C 1.762 178.334 176.600 -0.048 0.000 0.991 33 E CA 1.680 58.076 56.400 -0.007 0.000 0.799 33 E CB -0.027 29.663 29.700 -0.016 0.000 0.748 33 E HN 0.339 nan 8.360 nan 0.000 0.449 34 E N -1.670 118.473 120.200 -0.096 0.000 2.204 34 E HA -0.175 4.175 4.350 0.000 0.000 0.194 34 E C 0.675 177.007 176.600 -0.447 0.000 0.989 34 E CA 0.995 57.212 56.400 -0.305 0.000 0.824 34 E CB -0.008 29.427 29.700 -0.441 0.000 0.756 34 E HN 0.484 nan 8.360 nan 0.000 0.477 35 Y N -1.428 118.872 120.300 -0.000 0.000 2.563 35 Y HA 0.327 4.877 4.550 0.000 0.000 0.250 35 Y C 0.849 176.749 175.900 -0.001 0.000 1.126 35 Y CA -0.063 58.037 58.100 -0.001 0.000 1.231 35 Y CB 1.648 40.107 38.460 -0.002 0.000 1.288 35 Y HN 0.096 nan 8.280 nan 0.000 0.537 36 G N 1.760 110.630 108.800 0.116 0.000 2.350 36 G HA2 -0.251 3.709 3.960 0.000 0.000 0.298 36 G HA3 -0.251 3.709 3.960 0.000 0.000 0.298 36 G C -0.393 174.550 174.900 0.072 0.000 1.037 36 G CA 0.219 45.363 45.100 0.073 0.000 1.074 36 G HN 0.410 nan 8.290 nan 0.000 0.511 37 Q N -1.975 117.870 119.800 0.077 0.000 2.391 37 Q HA 0.448 4.788 4.340 0.000 0.000 0.279 37 Q C 0.842 176.868 176.000 0.044 0.000 1.028 37 Q CA -0.935 54.899 55.803 0.051 0.000 0.836 37 Q CB 1.456 30.220 28.738 0.043 0.000 1.414 37 Q HN 0.235 nan 8.270 nan 0.000 0.397 38 R N 1.154 121.671 120.500 0.028 0.000 2.173 38 R HA 0.075 4.415 4.340 0.000 0.000 0.208 38 R C 0.118 176.430 176.300 0.020 0.000 1.035 38 R CA 1.130 57.244 56.100 0.024 0.000 1.004 38 R CB 0.462 30.772 30.300 0.018 0.000 0.917 38 R HN 0.696 nan 8.270 nan 0.000 0.462 39 N N -1.323 117.385 118.700 0.013 0.000 2.972 39 N HA 0.303 5.043 4.740 0.000 0.000 0.262 39 N C -1.760 173.746 175.510 -0.008 0.000 1.478 39 N CA -0.785 52.269 53.050 0.005 0.000 0.841 39 N CB 2.113 40.603 38.487 0.005 0.000 1.512 39 N HN -0.095 nan 8.380 nan 0.000 0.548 40 V N -0.524 119.381 119.914 -0.015 0.000 3.178 40 V HA 0.420 4.540 4.120 0.000 0.000 0.302 40 V C -0.964 175.116 176.094 -0.023 0.000 1.262 40 V CA -0.964 61.316 62.300 -0.033 0.000 1.030 40 V CB 2.441 34.227 31.823 -0.061 0.000 1.074 40 V HN 0.817 nan 8.190 nan 0.000 0.438 41 R N 3.469 123.953 120.500 -0.027 0.000 2.351 41 R HA 0.444 4.784 4.340 0.000 0.000 0.318 41 R C -0.767 175.527 176.300 -0.010 0.000 1.055 41 R CA -0.245 55.852 56.100 -0.006 0.000 0.968 41 R CB 0.670 30.968 30.300 -0.002 0.000 0.974 41 R HN 0.641 nan 8.270 nan 0.000 0.439 42 V N 5.098 125.013 119.914 0.001 0.000 2.788 42 V HA -0.050 4.070 4.120 0.000 0.000 0.307 42 V C 0.674 176.768 176.094 0.001 0.000 1.069 42 V CA 0.519 62.817 62.300 -0.002 0.000 1.173 42 V CB 0.558 32.383 31.823 0.004 0.000 0.925 42 V HN 0.861 nan 8.190 nan 0.000 0.492 43 N N 1.855 120.550 118.700 -0.008 0.000 2.312 43 N HA 0.477 5.217 4.740 0.000 0.000 0.296 43 N C 0.616 176.122 175.510 -0.007 0.000 1.193 43 N CA -0.153 52.892 53.050 -0.008 0.000 0.773 43 N CB 2.188 40.663 38.487 -0.021 0.000 1.435 43 N HN 0.656 nan 8.380 nan 0.000 0.484 44 A N 0.304 123.120 122.820 -0.007 0.000 2.248 44 A HA 0.073 4.393 4.320 0.000 0.000 0.210 44 A C 1.454 179.034 177.584 -0.007 0.000 1.174 44 A CA 1.477 53.508 52.037 -0.009 0.000 0.750 44 A CB -0.588 18.402 19.000 -0.015 0.000 0.780 44 A HN 0.731 nan 8.150 nan 0.000 0.478 45 G N -0.918 107.877 108.800 -0.009 0.000 2.720 45 G HA2 0.143 4.103 3.960 0.000 0.000 0.204 45 G HA3 0.143 4.103 3.960 0.000 0.000 0.204 45 G C 0.115 175.012 174.900 -0.005 0.000 1.113 45 G CA 0.104 45.200 45.100 -0.007 0.000 0.805 45 G HN 0.405 nan 8.290 nan 0.000 0.536 46 D N 0.900 121.295 120.400 -0.008 0.000 2.341 46 D HA 0.273 4.913 4.640 0.000 0.000 0.235 46 D C 0.094 176.395 176.300 0.001 0.000 1.265 46 D CA 0.818 54.815 54.000 -0.006 0.000 0.888 46 D CB 0.402 41.196 40.800 -0.011 0.000 1.192 46 D HN -0.030 nan 8.370 nan 0.000 0.462 47 T N -0.048 114.509 114.554 0.005 0.000 2.863 47 T HA 0.593 4.943 4.350 0.000 0.000 0.285 47 T C -0.381 174.325 174.700 0.010 0.000 1.009 47 T CA -0.620 61.485 62.100 0.009 0.000 0.989 47 T CB 1.547 70.423 68.868 0.013 0.000 1.004 47 T HN 0.054 nan 8.240 nan 0.000 0.455 48 V N 2.350 122.270 119.914 0.010 0.000 3.114 48 V HA 0.572 4.692 4.120 0.000 0.000 0.308 48 V C -0.913 175.190 176.094 0.016 0.000 1.168 48 V CA -1.190 61.117 62.300 0.012 0.000 1.015 48 V CB 2.405 34.232 31.823 0.007 0.000 1.050 48 V HN 0.989 nan 8.190 nan 0.000 0.433 49 E N 1.118 121.329 120.200 0.019 0.000 2.187 49 E HA 0.660 5.010 4.350 0.000 0.000 0.268 49 E C -1.385 175.232 176.600 0.029 0.000 0.896 49 E CA -0.791 55.624 56.400 0.026 0.000 0.766 49 E CB 2.122 31.837 29.700 0.025 0.000 1.142 49 E HN 0.302 nan 8.360 nan 0.000 0.408 50 V N 5.000 124.938 119.914 0.041 0.000 2.446 50 V HA -0.002 4.118 4.120 0.000 0.000 0.276 50 V C 0.889 177.013 176.094 0.051 0.000 1.030 50 V CA 0.056 62.387 62.300 0.052 0.000 1.033 50 V CB 0.173 32.054 31.823 0.095 0.000 0.993 50 V HN 0.791 nan 8.190 nan 0.000 0.477 51 L N 4.298 125.546 121.223 0.040 0.000 2.640 51 L HA 0.290 4.630 4.340 0.000 0.000 0.230 51 L C 1.883 178.774 176.870 0.035 0.000 1.123 51 L CA 0.174 55.034 54.840 0.034 0.000 0.900 51 L CB -0.012 42.062 42.059 0.025 0.000 1.146 51 L HN 0.587 nan 8.230 nan 0.000 0.484 52 R N -0.746 119.781 120.500 0.045 0.000 2.716 52 R HA 0.250 4.590 4.340 0.000 0.000 0.186 52 R C 1.120 177.455 176.300 0.058 0.000 0.830 52 R CA 0.718 56.844 56.100 0.043 0.000 1.059 52 R CB -0.289 30.031 30.300 0.033 0.000 1.531 52 R HN 0.190 nan 8.270 nan 0.000 0.633 53 G N 1.234 110.088 108.800 0.090 0.000 2.393 53 G HA2 -0.109 3.851 3.960 0.000 0.000 0.268 53 G HA3 -0.109 3.851 3.960 0.000 0.000 0.268 53 G C 0.263 175.227 174.900 0.106 0.000 1.472 53 G CA 0.163 45.338 45.100 0.125 0.000 1.059 53 G HN 0.043 nan 8.290 nan 0.000 0.555 54 D N -0.810 119.660 120.400 0.117 0.000 2.363 54 D HA 0.049 4.689 4.640 0.000 0.000 0.220 54 D C 1.486 177.635 176.300 -0.251 0.000 0.994 54 D CA 0.516 54.457 54.000 -0.098 0.000 0.890 54 D CB 0.038 40.710 40.800 -0.215 0.000 0.906 54 D HN 0.223 nan 8.370 nan 0.000 0.530 55 F N 0.561 120.506 119.950 -0.009 0.000 2.664 55 F HA 0.365 4.892 4.527 0.000 0.000 0.303 55 F C 1.139 176.936 175.800 -0.005 0.000 1.092 55 F CA -0.742 57.253 58.000 -0.008 0.000 1.305 55 F CB -0.361 38.632 39.000 -0.011 0.000 1.054 55 F HN -0.241 nan 8.300 nan 0.000 0.565 56 A N 0.508 123.407 122.820 0.132 0.000 2.584 56 A HA 0.377 4.697 4.320 0.000 0.000 0.239 56 A C 1.510 179.130 177.584 0.059 0.000 1.043 56 A CA 1.221 53.307 52.037 0.082 0.000 0.756 56 A CB -0.714 18.314 19.000 0.048 0.000 0.963 56 A HN 0.923 nan 8.150 nan 0.000 0.511 57 G N 1.651 110.484 108.800 0.056 0.000 2.604 57 G HA2 -0.187 3.773 3.960 0.000 0.000 0.205 57 G HA3 -0.187 3.773 3.960 0.000 0.000 0.205 57 G C 0.223 175.154 174.900 0.051 0.000 1.186 57 G CA 0.191 45.316 45.100 0.042 0.000 0.753 57 G HN 0.879 nan 8.290 nan 0.000 0.526 58 E N 1.438 121.684 120.200 0.077 0.000 2.436 58 E HA 0.440 4.790 4.350 0.000 0.000 0.262 58 E C 0.008 176.647 176.600 0.064 0.000 1.063 58 E CA 0.519 56.968 56.400 0.082 0.000 0.944 58 E CB 0.813 30.596 29.700 0.138 0.000 0.950 58 E HN 0.513 nan 8.360 nan 0.000 0.444 59 E N -0.439 119.790 120.200 0.049 0.000 2.336 59 E HA 0.645 4.995 4.350 0.000 0.000 0.267 59 E C -0.751 175.866 176.600 0.029 0.000 0.906 59 E CA -0.702 55.718 56.400 0.034 0.000 0.781 59 E CB 1.978 31.695 29.700 0.028 0.000 1.261 59 E HN 0.560 nan 8.360 nan 0.000 0.436 60 G N 1.156 109.967 108.800 0.019 0.000 2.441 60 G HA2 0.142 4.102 3.960 0.000 0.000 0.294 60 G HA3 0.142 4.102 3.960 0.000 0.000 0.294 60 G C -1.663 173.243 174.900 0.010 0.000 1.393 60 G CA -0.789 44.319 45.100 0.014 0.000 0.796 60 G HN 0.497 nan 8.290 nan 0.000 0.494 61 E N 0.073 120.278 120.200 0.009 0.000 2.200 61 E HA 0.455 4.805 4.350 0.000 0.000 0.283 61 E C -0.171 176.434 176.600 0.008 0.000 1.015 61 E CA -0.640 55.765 56.400 0.008 0.000 0.819 61 E CB 1.492 31.197 29.700 0.009 0.000 1.081 61 E HN 0.241 nan 8.360 nan 0.000 0.397 62 V N 7.360 127.278 119.914 0.007 0.000 2.416 62 V HA -0.080 4.040 4.120 0.000 0.000 0.267 62 V C 1.337 177.438 176.094 0.012 0.000 1.007 62 V CA 0.075 62.381 62.300 0.011 0.000 1.102 62 V CB -0.294 31.532 31.823 0.006 0.000 1.035 62 V HN 0.778 nan 8.190 nan 0.000 0.473 63 I N 3.003 123.588 120.570 0.026 0.000 2.617 63 I HA 0.051 4.221 4.170 0.000 0.000 0.256 63 I C 0.967 177.075 176.117 -0.015 0.000 1.167 63 I CA 0.971 62.282 61.300 0.018 0.000 1.469 63 I CB -1.005 37.021 38.000 0.044 0.000 1.098 63 I HN 0.774 nan 8.210 nan 0.000 0.436 64 N N -0.636 118.048 118.700 -0.026 0.000 2.598 64 N HA 0.455 5.195 4.740 0.000 0.000 0.263 64 N C -1.697 173.759 175.510 -0.090 0.000 1.254 64 N CA -0.366 52.610 53.050 -0.123 0.000 0.863 64 N CB 2.260 40.531 38.487 -0.359 0.000 1.586 64 N HN -0.255 nan 8.380 nan 0.000 0.491 65 V N 1.844 121.704 119.914 -0.090 0.000 2.532 65 V HA 0.356 4.476 4.120 0.000 0.000 0.294 65 V C -1.248 174.812 176.094 -0.056 0.000 1.036 65 V CA -0.816 61.457 62.300 -0.044 0.000 0.876 65 V CB 1.414 33.231 31.823 -0.010 0.000 1.012 65 V HN 0.724 nan 8.190 nan 0.000 0.432 66 D N 4.154 124.524 120.400 -0.050 0.000 2.280 66 D HA 0.384 5.024 4.640 0.000 0.000 0.236 66 D C 0.690 176.966 176.300 -0.040 0.000 1.082 66 D CA -0.345 53.625 54.000 -0.049 0.000 0.834 66 D CB 2.104 42.879 40.800 -0.042 0.000 1.100 66 D HN 0.406 nan 8.370 nan 0.000 0.486 67 L N 3.005 124.193 121.223 -0.057 0.000 2.162 67 L HA -0.052 4.288 4.340 0.000 0.000 0.205 67 L C 1.925 178.752 176.870 -0.072 0.000 1.086 67 L CA 0.580 55.368 54.840 -0.086 0.000 0.778 67 L CB -0.142 41.829 42.059 -0.146 0.000 0.928 67 L HN 0.482 nan 8.230 nan 0.000 0.446 68 D N 0.532 120.899 120.400 -0.055 0.000 2.117 68 D HA -0.210 4.430 4.640 0.000 0.000 0.197 68 D C 1.949 178.230 176.300 -0.031 0.000 0.987 68 D CA 1.460 55.435 54.000 -0.042 0.000 0.829 68 D CB 0.215 40.996 40.800 -0.031 0.000 0.961 68 D HN 0.080 nan 8.370 nan 0.000 0.460 69 K N -0.677 119.710 120.400 -0.022 0.000 2.367 69 K HA 0.382 4.702 4.320 0.000 0.000 0.194 69 K C 0.234 176.828 176.600 -0.011 0.000 1.027 69 K CA 0.483 56.763 56.287 -0.011 0.000 1.075 69 K CB 0.648 33.150 32.500 0.003 0.000 0.845 69 K HN 0.158 nan 8.250 nan 0.000 0.529 70 A N 1.159 123.967 122.820 -0.020 0.000 2.362 70 A HA -0.142 4.178 4.320 0.000 0.000 0.290 70 A C -0.222 177.361 177.584 -0.001 0.000 1.441 70 A CA 0.501 52.527 52.037 -0.017 0.000 0.743 70 A CB -1.833 17.154 19.000 -0.022 0.000 1.125 70 A HN 0.071 nan 8.150 nan 0.000 0.378 71 V N 1.324 121.244 119.914 0.011 0.000 3.188 71 V HA 0.832 4.952 4.120 0.000 0.000 0.305 71 V C 0.143 176.272 176.094 0.058 0.000 1.232 71 V CA -0.170 62.148 62.300 0.030 0.000 1.043 71 V CB 2.411 34.258 31.823 0.040 0.000 1.068 71 V HN 1.172 nan 8.190 nan 0.000 0.439 72 I N -0.862 119.755 120.570 0.079 0.000 2.934 72 I HA 0.741 4.911 4.170 0.000 0.000 0.306 72 I C -1.322 174.921 176.117 0.211 0.000 1.110 72 I CA -0.776 60.593 61.300 0.116 0.000 1.019 72 I CB 2.535 40.562 38.000 0.045 0.000 1.227 72 I HN 0.556 nan 8.210 nan 0.000 0.434 73 H N 3.129 122.167 119.070 -0.054 0.000 2.476 73 H HA 0.692 5.248 4.556 0.000 0.000 0.328 73 H C -0.718 174.570 175.328 -0.067 0.000 1.073 73 H CA -0.684 55.323 56.048 -0.068 0.000 1.229 73 H CB 2.005 31.736 29.762 -0.052 0.000 1.432 73 H HN 0.415 nan 8.280 nan 0.000 0.477 74 V N 2.728 122.631 119.914 -0.018 0.000 2.555 74 V HA 0.127 4.248 4.120 0.000 0.000 0.302 74 V C 0.370 176.440 176.094 -0.040 0.000 1.038 74 V CA -1.109 61.172 62.300 -0.032 0.000 0.887 74 V CB 1.916 33.700 31.823 -0.066 0.000 0.991 74 V HN 0.752 nan 8.190 nan 0.000 0.434 75 E N 3.339 123.533 120.200 -0.009 0.000 2.558 75 E HA -0.031 4.319 4.350 0.000 0.000 0.255 75 E C 0.353 176.950 176.600 -0.005 0.000 0.968 75 E CA 0.949 57.348 56.400 -0.001 0.000 0.939 75 E CB 0.046 29.752 29.700 0.009 0.000 0.921 75 E HN 0.716 nan 8.360 nan 0.000 0.477 76 D N 1.569 121.969 120.400 0.000 0.000 2.946 76 D HA -0.174 4.466 4.640 0.000 0.000 0.202 76 D C -0.636 175.682 176.300 0.030 0.000 1.068 76 D CA 0.939 54.954 54.000 0.026 0.000 1.011 76 D CB -1.077 39.751 40.800 0.047 0.000 1.105 76 D HN 0.246 nan 8.370 nan 0.000 0.425 77 V N 2.078 121.935 119.914 -0.094 0.000 2.299 77 V HA 0.392 4.512 4.120 0.000 0.000 0.255 77 V C 0.934 176.828 176.094 -0.334 0.000 1.100 77 V CA 0.770 62.850 62.300 -0.366 0.000 0.938 77 V CB 0.774 32.244 31.823 -0.588 0.000 1.139 77 V HN 0.330 nan 8.190 nan 0.000 0.490 78 T N 2.548 117.064 114.554 -0.065 0.000 2.838 78 T HA 0.814 5.164 4.350 0.000 0.000 0.292 78 T C -0.913 173.864 174.700 0.129 0.000 1.113 78 T CA -0.864 61.226 62.100 -0.017 0.000 1.008 78 T CB 1.974 70.846 68.868 0.005 0.000 1.259 78 T HN 0.175 nan 8.240 nan 0.000 0.520 79 L N 0.490 121.751 121.223 0.063 0.000 2.354 79 L HA 0.611 4.951 4.340 0.000 0.000 0.269 79 L C -0.232 176.665 176.870 0.044 0.000 1.005 79 L CA -0.989 53.899 54.840 0.080 0.000 0.819 79 L CB 2.226 44.319 42.059 0.057 0.000 1.311 79 L HN 0.857 nan 8.230 nan 0.000 0.423 80 E N 3.150 123.373 120.200 0.040 0.000 2.081 80 E HA 0.232 4.582 4.350 0.000 0.000 0.281 80 E C -0.692 175.920 176.600 0.019 0.000 0.986 80 E CA -0.592 55.824 56.400 0.026 0.000 0.796 80 E CB 0.869 30.583 29.700 0.023 0.000 1.085 80 E HN 0.356 nan 8.360 nan 0.000 0.398 81 K N 2.126 122.535 120.400 0.015 0.000 2.188 81 K HA 0.030 4.350 4.320 0.000 0.000 0.246 81 K C 1.152 177.758 176.600 0.010 0.000 1.026 81 K CA 0.248 56.542 56.287 0.012 0.000 0.871 81 K CB 0.395 32.901 32.500 0.010 0.000 1.042 81 K HN 0.533 nan 8.250 nan 0.000 0.509 82 T N 1.169 115.728 114.554 0.008 0.000 2.708 82 T HA -0.176 4.174 4.350 0.000 0.000 0.266 82 T C 1.391 176.095 174.700 0.007 0.000 1.037 82 T CA 2.013 64.117 62.100 0.007 0.000 1.146 82 T CB -0.468 68.403 68.868 0.006 0.000 0.865 82 T HN 0.753 nan 8.240 nan 0.000 0.435 83 D N 0.927 121.331 120.400 0.007 0.000 2.265 83 D HA 0.095 4.735 4.640 0.000 0.000 0.208 83 D C 1.611 177.915 176.300 0.007 0.000 0.977 83 D CA 1.343 55.347 54.000 0.006 0.000 0.871 83 D CB -0.604 40.200 40.800 0.007 0.000 0.925 83 D HN 0.571 nan 8.370 nan 0.000 0.485 84 G N -0.185 108.621 108.800 0.008 0.000 2.380 84 G HA2 -0.263 3.697 3.960 0.000 0.000 0.197 84 G HA3 -0.263 3.697 3.960 0.000 0.000 0.197 84 G C -0.007 174.900 174.900 0.011 0.000 1.001 84 G CA -0.013 45.093 45.100 0.009 0.000 0.668 84 G HN 0.603 nan 8.290 nan 0.000 0.483 85 E N 1.338 121.544 120.200 0.011 0.000 2.465 85 E HA 0.339 4.689 4.350 0.000 0.000 0.260 85 E C 0.031 176.639 176.600 0.014 0.000 0.980 85 E CA 0.007 56.415 56.400 0.012 0.000 0.927 85 E CB 0.306 30.013 29.700 0.011 0.000 0.934 85 E HN 0.423 nan 8.360 nan 0.000 0.459 86 E N 3.014 123.223 120.200 0.015 0.000 2.283 86 E HA 0.278 4.628 4.350 0.000 0.000 0.278 86 E C -0.913 175.694 176.600 0.011 0.000 1.027 86 E CA -0.658 55.752 56.400 0.017 0.000 0.843 86 E CB 1.228 30.941 29.700 0.021 0.000 1.062 86 E HN 0.407 nan 8.360 nan 0.000 0.401 87 V N 1.486 121.402 119.914 0.003 0.000 2.962 87 V HA 0.663 4.783 4.120 0.000 0.000 0.313 87 V C -2.625 173.435 176.094 -0.057 0.000 1.099 87 V CA -2.605 59.688 62.300 -0.012 0.000 0.971 87 V CB 1.635 33.455 31.823 -0.007 0.000 1.028 87 V HN 0.603 nan 8.190 nan 0.000 0.430 88 P HA 0.202 nan 4.420 nan 0.000 0.271 88 P C -0.916 176.184 177.300 -0.333 0.000 1.216 88 P CA -0.079 62.855 63.100 -0.276 0.000 0.771 88 P CB 0.889 32.317 31.700 -0.454 0.000 0.864 89 R N 5.329 125.619 120.500 -0.350 0.000 2.369 89 R HA 0.399 4.739 4.340 0.000 0.000 0.310 89 R C -2.447 173.641 176.300 -0.354 0.000 1.141 89 R CA -2.821 53.101 56.100 -0.297 0.000 1.116 89 R CB -1.152 28.978 30.300 -0.283 0.000 1.135 89 R HN 0.292 nan 8.270 nan 0.000 0.529 90 P HA -0.089 nan 4.420 nan 0.000 0.267 90 P C -0.820 176.395 177.300 -0.141 0.000 1.175 90 P CA 0.504 63.476 63.100 -0.214 0.000 0.763 90 P CB 0.454 32.097 31.700 -0.094 0.000 0.795 91 L N 1.331 122.502 121.223 -0.087 0.000 2.371 91 L HA 0.446 4.786 4.340 0.000 0.000 0.262 91 L C 0.002 176.860 176.870 -0.021 0.000 1.006 91 L CA -0.868 53.934 54.840 -0.063 0.000 0.818 91 L CB 2.183 44.192 42.059 -0.084 0.000 1.354 91 L HN 0.294 nan 8.230 nan 0.000 0.415 92 D N 0.361 120.753 120.400 -0.012 0.000 2.232 92 D HA 0.084 4.724 4.640 0.000 0.000 0.242 92 D C 1.122 177.421 176.300 -0.000 0.000 1.093 92 D CA -0.085 53.913 54.000 -0.002 0.000 0.845 92 D CB 2.090 42.891 40.800 0.001 0.000 1.124 92 D HN 0.749 nan 8.370 nan 0.000 0.467 93 T N 0.641 115.196 114.554 0.002 0.000 2.760 93 T HA -0.261 4.089 4.350 0.000 0.000 0.269 93 T C 1.862 176.565 174.700 0.005 0.000 1.047 93 T CA 1.813 63.915 62.100 0.004 0.000 1.139 93 T CB -0.232 68.639 68.868 0.006 0.000 0.855 93 T HN 0.302 nan 8.240 nan 0.000 0.471 94 S N 2.077 117.780 115.700 0.005 0.000 2.420 94 S HA -0.127 4.343 4.470 0.000 0.000 0.237 94 S C 1.438 176.044 174.600 0.010 0.000 1.023 94 S CA 1.159 59.363 58.200 0.007 0.000 0.991 94 S CB -0.709 62.495 63.200 0.006 0.000 0.792 94 S HN 0.654 nan 8.310 nan 0.000 0.488 95 N N 0.738 119.444 118.700 0.011 0.000 2.320 95 N HA 0.291 5.031 4.740 0.000 0.000 0.237 95 N C -0.857 174.663 175.510 0.017 0.000 1.129 95 N CA 0.060 53.120 53.050 0.016 0.000 0.854 95 N CB 1.145 39.645 38.487 0.021 0.000 1.083 95 N HN 0.197 nan 8.380 nan 0.000 0.504 96 V N 0.305 120.227 119.914 0.013 0.000 3.078 96 V HA 0.473 4.593 4.120 0.000 0.000 0.311 96 V C -0.719 175.383 176.094 0.013 0.000 1.138 96 V CA -0.938 61.370 62.300 0.012 0.000 1.007 96 V CB 3.560 35.386 31.823 0.005 0.000 1.045 96 V HN 0.078 nan 8.190 nan 0.000 0.432 97 R N 2.676 123.184 120.500 0.014 0.000 2.532 97 R HA 0.660 5.000 4.340 0.000 0.000 0.297 97 R C -1.850 174.458 176.300 0.015 0.000 0.984 97 R CA -0.431 55.678 56.100 0.015 0.000 0.884 97 R CB 2.014 32.324 30.300 0.018 0.000 1.182 97 R HN 0.505 nan 8.270 nan 0.000 0.442 98 V N 4.187 124.108 119.914 0.013 0.000 2.508 98 V HA 0.103 4.223 4.120 0.000 0.000 0.281 98 V C 1.317 177.423 176.094 0.020 0.000 1.041 98 V CA 0.368 62.675 62.300 0.012 0.000 1.016 98 V CB 1.232 33.057 31.823 0.004 0.000 0.984 98 V HN 1.034 nan 8.190 nan 0.000 0.478 99 T N -0.847 113.720 114.554 0.021 0.000 2.971 99 T HA 0.199 4.549 4.350 0.000 0.000 0.252 99 T C 0.235 174.955 174.700 0.033 0.000 1.022 99 T CA 0.007 62.123 62.100 0.028 0.000 0.980 99 T CB 0.474 69.356 68.868 0.024 0.000 1.044 99 T HN 0.614 nan 8.240 nan 0.000 0.501 100 D N 0.428 120.844 120.400 0.027 0.000 2.977 100 D HA 0.401 5.041 4.640 0.000 0.000 0.220 100 D C -1.391 174.918 176.300 0.016 0.000 1.267 100 D CA -0.470 53.548 54.000 0.030 0.000 0.884 100 D CB 2.358 43.173 40.800 0.026 0.000 1.667 100 D HN 0.194 nan 8.370 nan 0.000 0.536 101 L N 2.332 123.564 121.223 0.015 0.000 2.317 101 L HA 0.352 4.692 4.340 0.000 0.000 0.281 101 L C 0.394 177.257 176.870 -0.012 0.000 1.024 101 L CA -0.840 53.989 54.840 -0.018 0.000 0.810 101 L CB 1.677 43.695 42.059 -0.068 0.000 1.240 101 L HN 0.296 nan 8.230 nan 0.000 0.427 102 D N 3.945 124.332 120.400 -0.021 0.000 2.339 102 D HA 0.205 4.845 4.640 0.000 0.000 0.241 102 D C -0.024 176.262 176.300 -0.025 0.000 1.183 102 D CA -0.131 53.860 54.000 -0.014 0.000 0.859 102 D CB 1.190 41.982 40.800 -0.013 0.000 1.067 102 D HN 0.457 nan 8.370 nan 0.000 0.484 103 L N 3.593 124.807 121.223 -0.015 0.000 3.017 103 L HA 0.202 4.542 4.340 0.000 0.000 0.255 103 L C 1.608 178.472 176.870 -0.011 0.000 1.247 103 L CA -0.236 54.592 54.840 -0.020 0.000 1.038 103 L CB 0.189 42.244 42.059 -0.007 0.000 1.380 103 L HN 0.319 nan 8.230 nan 0.000 0.548 104 E N 0.080 120.275 120.200 -0.010 0.000 2.265 104 E HA -0.164 4.186 4.350 0.000 0.000 0.196 104 E C 0.476 177.070 176.600 -0.010 0.000 0.996 104 E CA 0.642 57.038 56.400 -0.007 0.000 0.832 104 E CB 0.127 29.823 29.700 -0.006 0.000 0.756 104 E HN 0.324 nan 8.360 nan 0.000 0.491 105 D N 0.525 120.915 120.400 -0.017 0.000 2.295 105 D HA 0.012 4.652 4.640 0.000 0.000 0.248 105 D C 0.504 176.792 176.300 -0.019 0.000 1.154 105 D CA 0.029 54.017 54.000 -0.020 0.000 0.857 105 D CB 1.015 41.798 40.800 -0.028 0.000 1.117 105 D HN -0.035 nan 8.370 nan 0.000 0.468 106 E N 2.719 122.911 120.200 -0.013 0.000 2.058 106 E HA -0.224 4.126 4.350 0.000 0.000 0.194 106 E C 1.529 178.120 176.600 -0.015 0.000 0.997 106 E CA 1.296 57.691 56.400 -0.009 0.000 0.801 106 E CB 0.200 29.896 29.700 -0.006 0.000 0.746 106 E HN 0.523 nan 8.360 nan 0.000 0.450 107 K N 0.603 120.991 120.400 -0.021 0.000 2.057 107 K HA -0.166 4.154 4.320 0.000 0.000 0.207 107 K C 2.309 178.886 176.600 -0.038 0.000 1.049 107 K CA 0.989 57.260 56.287 -0.027 0.000 0.931 107 K CB -0.195 32.287 32.500 -0.030 0.000 0.714 107 K HN 0.013 nan 8.250 nan 0.000 0.440 108 R N 1.630 122.101 120.500 -0.048 0.000 2.082 108 R HA -0.205 4.135 4.340 0.000 0.000 0.234 108 R C 2.325 178.581 176.300 -0.073 0.000 1.136 108 R CA 1.938 57.997 56.100 -0.068 0.000 0.935 108 R CB -0.150 30.106 30.300 -0.074 0.000 0.842 108 R HN 0.259 nan 8.270 nan 0.000 0.430 109 E N -0.249 119.917 120.200 -0.056 0.000 2.097 109 E HA -0.251 4.099 4.350 0.000 0.000 0.196 109 E C 1.747 178.340 176.600 -0.011 0.000 1.000 109 E CA 1.452 57.829 56.400 -0.039 0.000 0.804 109 E CB -0.142 29.558 29.700 0.000 0.000 0.740 109 E HN 0.481 nan 8.360 nan 0.000 0.454 110 A N 1.311 124.126 122.820 -0.008 0.000 1.841 110 A HA -0.232 4.088 4.320 0.000 0.000 0.216 110 A C 2.218 179.802 177.584 -0.000 0.000 1.199 110 A CA 1.881 53.920 52.037 0.004 0.000 0.621 110 A CB -0.656 18.342 19.000 -0.003 0.000 0.835 110 A HN 0.223 nan 8.150 nan 0.000 0.445 111 R N -0.965 119.522 120.500 -0.020 0.000 2.091 111 R HA -0.061 4.279 4.340 0.000 0.000 0.238 111 R C 2.173 178.456 176.300 -0.027 0.000 1.136 111 R CA 1.367 57.452 56.100 -0.024 0.000 0.959 111 R CB -0.555 29.721 30.300 -0.041 0.000 0.856 111 R HN 0.571 nan 8.270 nan 0.000 0.437 112 L N 0.726 121.911 121.223 -0.064 0.000 2.261 112 L HA -0.216 4.124 4.340 0.000 0.000 0.216 112 L C 1.569 178.450 176.870 0.019 0.000 1.114 112 L CA 1.549 56.315 54.840 -0.123 0.000 0.777 112 L CB -0.025 41.847 42.059 -0.312 0.000 0.910 112 L HN 0.308 nan 8.230 nan 0.000 0.440 113 E N -1.071 119.180 120.200 0.085 0.000 2.244 113 E HA 0.002 4.352 4.350 0.000 0.000 0.196 113 E C 0.931 177.585 176.600 0.090 0.000 0.939 113 E CA 0.358 56.856 56.400 0.164 0.000 0.884 113 E CB 0.346 30.144 29.700 0.162 0.000 0.850 113 E HN 0.429 nan 8.360 nan 0.000 0.481 114 S N 1.446 117.177 115.700 0.051 0.000 2.558 114 S HA -0.109 4.361 4.470 0.000 0.000 0.287 114 S C 0.820 175.441 174.600 0.035 0.000 1.321 114 S CA 0.207 58.428 58.200 0.034 0.000 1.048 114 S CB 0.782 63.993 63.200 0.019 0.000 0.844 114 S HN 0.352 nan 8.310 nan 0.000 0.512 115 E N -0.095 120.121 120.200 0.027 0.000 2.474 115 E HA 0.102 4.452 4.350 0.000 0.000 0.195 115 E C 0.035 176.646 176.600 0.018 0.000 1.039 115 E CA 0.020 56.435 56.400 0.025 0.000 0.881 115 E CB 0.035 29.747 29.700 0.021 0.000 0.970 115 E HN 0.664 nan 8.360 nan 0.000 0.486 116 D N 0.387 120.795 120.400 0.015 0.000 2.398 116 D HA 0.104 4.744 4.640 0.000 0.000 0.210 116 D C -0.399 175.906 176.300 0.008 0.000 1.094 116 D CA 0.264 54.270 54.000 0.010 0.000 0.839 116 D CB 0.558 41.363 40.800 0.009 0.000 0.963 116 D HN 0.163 nan 8.370 nan 0.000 0.506 117 D N 0.105 120.510 120.400 0.008 0.000 2.655 117 D HA 0.161 4.801 4.640 0.000 0.000 0.229 117 D C -1.027 175.273 176.300 -0.000 0.000 1.229 117 D CA -0.298 53.703 54.000 0.002 0.000 0.807 117 D CB 2.409 43.207 40.800 -0.002 0.000 1.514 117 D HN -0.079 nan 8.370 nan 0.000 0.444 118 S N 0.425 116.121 115.700 -0.007 0.000 2.607 118 S HA 0.951 5.421 4.470 0.000 0.000 0.303 118 S C -0.446 174.135 174.600 -0.032 0.000 1.086 118 S CA -0.639 57.553 58.200 -0.013 0.000 0.995 118 S CB 2.099 65.296 63.200 -0.006 0.000 1.084 118 S HN 0.625 nan 8.310 nan 0.000 0.507 119 A N 0.000 122.791 122.820 -0.048 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 119 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486