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 3ccl_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 1.220 121.620 120.400 -0.000 0.000 2.379 2 K HA 0.265 4.585 4.320 0.000 0.000 0.194 2 K C 0.177 176.777 176.600 -0.000 0.000 1.031 2 K CA -0.117 56.170 56.287 -0.000 0.000 1.037 2 K CB -0.082 32.418 32.500 0.000 0.000 0.824 2 K HN 0.550 nan 8.250 nan 0.000 0.516 3 Q N 1.984 121.783 119.800 -0.000 0.000 2.286 3 Q HA 0.069 4.409 4.340 0.000 0.000 0.267 3 Q C -1.993 174.006 176.000 -0.001 0.000 1.028 3 Q CA -1.715 54.088 55.803 -0.001 0.000 0.901 3 Q CB 0.992 29.730 28.738 -0.001 0.000 1.183 3 Q HN 0.006 nan 8.270 nan 0.000 0.392 4 P HA -0.230 nan 4.420 nan 0.000 0.216 4 P C 0.325 177.624 177.300 -0.002 0.000 1.157 4 P CA 1.292 64.392 63.100 -0.001 0.000 0.880 4 P CB 0.318 32.018 31.700 -0.001 0.000 0.791 5 D N -0.773 119.626 120.400 -0.002 0.000 2.104 5 D HA -0.154 4.486 4.640 0.000 0.000 0.194 5 D C 1.845 178.144 176.300 -0.003 0.000 0.994 5 D CA 1.201 55.200 54.000 -0.002 0.000 0.830 5 D CB -0.446 40.353 40.800 -0.002 0.000 0.959 5 D HN 0.203 nan 8.370 nan 0.000 0.452 6 K N 0.101 120.500 120.400 -0.003 0.000 2.097 6 K HA -0.091 4.229 4.320 0.000 0.000 0.205 6 K C 2.137 178.734 176.600 -0.004 0.000 1.050 6 K CA 0.666 56.951 56.287 -0.003 0.000 0.938 6 K CB 0.037 32.535 32.500 -0.002 0.000 0.718 6 K HN 0.155 nan 8.250 nan 0.000 0.442 7 Q N 0.792 120.589 119.800 -0.004 0.000 1.993 7 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 7 Q C 2.138 178.134 176.000 -0.007 0.000 0.984 7 Q CA 1.545 57.345 55.803 -0.005 0.000 0.837 7 Q CB -0.241 28.495 28.738 -0.004 0.000 0.902 7 Q HN 0.310 nan 8.270 nan 0.000 0.423 8 R N 0.612 121.109 120.500 -0.006 0.000 2.081 8 R HA -0.109 4.231 4.340 0.000 0.000 0.235 8 R C 2.395 178.690 176.300 -0.008 0.000 1.131 8 R CA 1.204 57.300 56.100 -0.007 0.000 0.960 8 R CB -0.226 30.072 30.300 -0.005 0.000 0.856 8 R HN 0.170 nan 8.270 nan 0.000 0.436 9 K N 0.809 121.204 120.400 -0.007 0.000 2.020 9 K HA -0.177 4.143 4.320 0.000 0.000 0.212 9 K C 2.206 178.800 176.600 -0.011 0.000 1.050 9 K CA 2.101 58.383 56.287 -0.008 0.000 0.929 9 K CB -0.081 32.416 32.500 -0.006 0.000 0.714 9 K HN 0.225 nan 8.250 nan 0.000 0.443 10 S N 0.167 115.860 115.700 -0.012 0.000 2.447 10 S HA -0.147 4.323 4.470 0.000 0.000 0.233 10 S C 1.797 176.383 174.600 -0.023 0.000 1.006 10 S CA 0.857 59.048 58.200 -0.016 0.000 0.957 10 S CB -0.147 63.044 63.200 -0.014 0.000 0.773 10 S HN 0.382 nan 8.310 nan 0.000 0.507 11 Q N 0.731 120.518 119.800 -0.021 0.000 2.096 11 Q HA 0.152 4.492 4.340 0.000 0.000 0.197 11 Q C 2.486 178.470 176.000 -0.027 0.000 0.964 11 Q CA 0.731 56.519 55.803 -0.025 0.000 0.838 11 Q CB -0.140 28.587 28.738 -0.019 0.000 0.906 11 Q HN 0.523 nan 8.270 nan 0.000 0.444 12 R N 0.546 121.034 120.500 -0.020 0.000 2.148 12 R HA -0.004 4.336 4.340 0.000 0.000 0.227 12 R C 1.377 177.664 176.300 -0.022 0.000 1.103 12 R CA 0.848 56.937 56.100 -0.019 0.000 0.983 12 R CB 0.157 30.449 30.300 -0.013 0.000 0.874 12 R HN 0.097 nan 8.270 nan 0.000 0.451 13 R N -0.053 120.434 120.500 -0.022 0.000 2.507 13 R HA 0.266 4.606 4.340 0.000 0.000 0.298 13 R C -0.211 176.072 176.300 -0.027 0.000 0.999 13 R CA -0.277 55.811 56.100 -0.020 0.000 1.082 13 R CB 1.140 31.432 30.300 -0.013 0.000 1.246 13 R HN 0.003 nan 8.270 nan 0.000 0.553 14 A N 2.701 125.496 122.820 -0.042 0.000 2.477 14 A HA 0.291 4.611 4.320 0.000 0.000 0.246 14 A C -2.141 175.401 177.584 -0.070 0.000 1.078 14 A CA -1.086 50.912 52.037 -0.064 0.000 0.770 14 A CB 0.018 18.966 19.000 -0.087 0.000 1.011 14 A HN -0.039 nan 8.150 nan 0.000 0.494 15 P HA 0.119 nan 4.420 nan 0.000 0.271 15 P C 1.149 178.408 177.300 -0.068 0.000 1.218 15 P CA -0.423 62.666 63.100 -0.018 0.000 0.780 15 P CB 0.480 32.230 31.700 0.084 0.000 0.901 16 L N 1.796 123.013 121.223 -0.011 0.000 2.030 16 L HA -0.321 4.019 4.340 0.000 0.000 0.222 16 L C 2.571 179.354 176.870 -0.145 0.000 1.082 16 L CA 2.025 56.823 54.840 -0.070 0.000 0.785 16 L CB -0.937 41.108 42.059 -0.022 0.000 0.895 16 L HN 0.697 nan 8.230 nan 0.000 0.439 17 H N -0.524 118.496 119.070 -0.084 0.000 2.456 17 H HA -0.136 4.420 4.556 0.000 0.000 0.296 17 H C 1.534 176.892 175.328 0.049 0.000 1.079 17 H CA 1.471 57.528 56.048 0.015 0.000 1.322 17 H CB -0.410 29.407 29.762 0.092 0.000 1.388 17 H HN 0.526 nan 8.280 nan 0.000 0.538 18 E N 0.670 120.492 120.200 -0.630 0.000 2.481 18 E HA 0.043 4.393 4.350 0.000 0.000 0.195 18 E C 1.815 178.293 176.600 -0.204 0.000 1.047 18 E CA -0.186 55.962 56.400 -0.419 0.000 0.867 18 E CB 0.235 29.667 29.700 -0.447 0.000 0.858 18 E HN 0.488 nan 8.360 nan 0.000 0.513 19 R N -0.086 120.277 120.500 -0.229 0.000 2.297 19 R HA 0.033 4.373 4.340 0.000 0.000 0.197 19 R C 1.557 177.771 176.300 -0.144 0.000 0.943 19 R CA 0.171 56.165 56.100 -0.176 0.000 1.038 19 R CB 0.085 30.275 30.300 -0.183 0.000 0.957 19 R HN 0.259 nan 8.270 nan 0.000 0.484 20 H N 1.920 120.962 119.070 -0.047 0.000 2.353 20 H HA -0.117 4.439 4.556 0.000 0.000 0.300 20 H C 1.743 177.053 175.328 -0.030 0.000 1.090 20 H CA 1.490 57.521 56.048 -0.029 0.000 1.327 20 H CB 0.140 29.892 29.762 -0.016 0.000 1.383 20 H HN 0.265 nan 8.280 nan 0.000 0.508 21 K N 1.060 121.509 120.400 0.083 0.000 2.442 21 K HA -0.101 4.219 4.320 0.000 0.000 0.198 21 K C 1.392 178.000 176.600 0.012 0.000 1.042 21 K CA 1.028 57.336 56.287 0.035 0.000 0.958 21 K CB -0.046 32.462 32.500 0.014 0.000 0.766 21 K HN 0.341 nan 8.250 nan 0.000 0.474 22 Q N 1.113 120.913 119.800 -0.000 0.000 2.403 22 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 22 Q C 0.794 176.794 176.000 -0.000 0.000 0.932 22 Q CA 0.501 56.299 55.803 -0.009 0.000 0.945 22 Q CB 0.788 29.510 28.738 -0.026 0.000 1.045 22 Q HN 0.355 nan 8.270 nan 0.000 0.511 23 V N -2.560 117.362 119.914 0.013 0.000 2.915 23 V HA 0.374 4.494 4.120 0.000 0.000 0.364 23 V C -0.125 175.981 176.094 0.020 0.000 1.354 23 V CA -0.651 61.659 62.300 0.017 0.000 1.213 23 V CB -0.086 31.749 31.823 0.021 0.000 1.268 23 V HN 0.050 nan 8.190 nan 0.000 0.557 24 R N 1.455 121.964 120.500 0.016 0.000 2.404 24 R HA 0.866 5.206 4.340 0.000 0.000 0.291 24 R C -0.096 176.208 176.300 0.008 0.000 1.025 24 R CA 0.386 56.492 56.100 0.011 0.000 0.991 24 R CB 1.934 32.240 30.300 0.010 0.000 1.053 24 R HN 0.590 nan 8.270 nan 0.000 0.479 25 A N 1.411 124.234 122.820 0.004 0.000 2.454 25 A HA 0.426 4.746 4.320 0.000 0.000 0.302 25 A C -0.417 177.171 177.584 0.006 0.000 1.079 25 A CA -0.612 51.428 52.037 0.006 0.000 0.731 25 A CB 1.911 20.915 19.000 0.006 0.000 1.299 25 A HN 0.559 nan 8.150 nan 0.000 0.413 26 T N 1.189 115.749 114.554 0.010 0.000 2.926 26 T HA 0.446 4.796 4.350 0.000 0.000 0.307 26 T C 0.101 174.810 174.700 0.015 0.000 1.059 26 T CA 0.182 62.290 62.100 0.013 0.000 1.122 26 T CB -0.443 68.434 68.868 0.015 0.000 0.972 26 T HN 0.395 nan 8.240 nan 0.000 0.545 27 L N 3.415 124.650 121.223 0.021 0.000 2.421 27 L HA 0.402 4.742 4.340 0.000 0.000 0.263 27 L C 1.254 178.144 176.870 0.033 0.000 1.122 27 L CA -0.836 54.022 54.840 0.030 0.000 0.804 27 L CB 1.298 43.383 42.059 0.045 0.000 1.150 27 L HN 0.781 nan 8.230 nan 0.000 0.457 28 S N 0.931 116.653 115.700 0.037 0.000 2.634 28 S HA 0.222 4.692 4.470 0.000 0.000 0.254 28 S C 1.074 175.695 174.600 0.034 0.000 1.299 28 S CA -0.050 58.170 58.200 0.033 0.000 0.974 28 S CB 0.943 64.163 63.200 0.033 0.000 1.001 28 S HN 0.689 nan 8.310 nan 0.000 0.584 29 A N 0.631 123.467 122.820 0.027 0.000 1.873 29 A HA -0.058 4.262 4.320 0.000 0.000 0.215 29 A C 1.826 179.424 177.584 0.023 0.000 1.186 29 A CA 1.597 53.647 52.037 0.022 0.000 0.616 29 A CB -1.241 17.768 19.000 0.015 0.000 0.823 29 A HN 0.852 nan 8.150 nan 0.000 0.442 30 D N 0.103 120.517 120.400 0.023 0.000 2.144 30 D HA -0.109 4.531 4.640 0.000 0.000 0.199 30 D C 1.918 178.235 176.300 0.030 0.000 0.984 30 D CA 1.023 55.033 54.000 0.017 0.000 0.834 30 D CB -0.300 40.510 40.800 0.016 0.000 0.955 30 D HN 0.454 nan 8.370 nan 0.000 0.465 31 L N 0.237 121.502 121.223 0.070 0.000 2.109 31 L HA -0.033 4.307 4.340 0.000 0.000 0.207 31 L C 2.584 179.547 176.870 0.156 0.000 1.086 31 L CA 0.727 55.657 54.840 0.151 0.000 0.760 31 L CB -0.130 42.025 42.059 0.160 0.000 0.910 31 L HN -0.092 nan 8.230 nan 0.000 0.437 32 R N -0.145 120.409 120.500 0.090 0.000 2.096 32 R HA -0.201 4.139 4.340 0.000 0.000 0.235 32 R C 2.199 178.530 176.300 0.051 0.000 1.127 32 R CA 1.416 57.560 56.100 0.074 0.000 0.968 32 R CB -0.162 30.165 30.300 0.045 0.000 0.861 32 R HN 0.229 nan 8.270 nan 0.000 0.440 33 E N 1.244 121.457 120.200 0.023 0.000 2.047 33 E HA -0.207 4.143 4.350 0.000 0.000 0.191 33 E C 1.755 178.324 176.600 -0.052 0.000 0.987 33 E CA 1.575 57.970 56.400 -0.010 0.000 0.799 33 E CB -0.034 29.656 29.700 -0.016 0.000 0.752 33 E HN 0.306 nan 8.360 nan 0.000 0.449 34 E N -1.451 118.688 120.200 -0.102 0.000 2.072 34 E HA -0.175 4.175 4.350 0.000 0.000 0.191 34 E C 1.227 177.580 176.600 -0.412 0.000 0.985 34 E CA 1.079 57.301 56.400 -0.297 0.000 0.801 34 E CB -0.106 29.327 29.700 -0.446 0.000 0.750 34 E HN 0.459 nan 8.360 nan 0.000 0.452 35 Y N -1.215 119.085 120.300 -0.001 0.000 2.449 35 Y HA 0.290 4.840 4.550 0.000 0.000 0.254 35 Y C 1.267 177.166 175.900 -0.001 0.000 1.140 35 Y CA 0.152 58.251 58.100 -0.001 0.000 1.272 35 Y CB 1.373 39.832 38.460 -0.002 0.000 1.114 35 Y HN 0.185 nan 8.280 nan 0.000 0.525 36 G N 1.091 109.953 108.800 0.104 0.000 2.221 36 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 36 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 36 G C -0.175 174.765 174.900 0.067 0.000 1.041 36 G CA 0.168 45.307 45.100 0.066 0.000 0.807 36 G HN 0.418 nan 8.290 nan 0.000 0.502 37 Q N -2.196 117.653 119.800 0.082 0.000 2.496 37 Q HA 0.685 5.025 4.340 0.000 0.000 0.286 37 Q C 1.027 177.055 176.000 0.047 0.000 1.103 37 Q CA -0.933 54.904 55.803 0.056 0.000 0.813 37 Q CB 1.462 30.230 28.738 0.051 0.000 1.444 37 Q HN 0.175 nan 8.270 nan 0.000 0.443 38 R N 0.050 120.569 120.500 0.031 0.000 2.250 38 R HA 0.141 4.481 4.340 0.000 0.000 0.194 38 R C -0.044 176.269 176.300 0.022 0.000 0.927 38 R CA 0.646 56.762 56.100 0.026 0.000 1.052 38 R CB 0.591 30.902 30.300 0.019 0.000 1.055 38 R HN 0.725 nan 8.270 nan 0.000 0.537 39 N N -0.922 117.787 118.700 0.015 0.000 2.972 39 N HA 0.361 5.101 4.740 0.000 0.000 0.262 39 N C -1.731 173.775 175.510 -0.007 0.000 1.478 39 N CA -0.767 52.287 53.050 0.007 0.000 0.841 39 N CB 2.314 40.805 38.487 0.006 0.000 1.512 39 N HN -0.091 nan 8.380 nan 0.000 0.548 40 V N -0.472 119.433 119.914 -0.015 0.000 3.167 40 V HA 0.345 4.465 4.120 0.000 0.000 0.293 40 V C -1.043 175.035 176.094 -0.026 0.000 1.379 40 V CA -0.908 61.372 62.300 -0.034 0.000 1.019 40 V CB 2.395 34.180 31.823 -0.064 0.000 1.115 40 V HN 0.809 nan 8.190 nan 0.000 0.442 41 R N 3.502 123.984 120.500 -0.030 0.000 2.404 41 R HA 0.356 4.696 4.340 0.000 0.000 0.315 41 R C -0.791 175.500 176.300 -0.016 0.000 1.032 41 R CA -0.182 55.911 56.100 -0.011 0.000 0.992 41 R CB 0.648 30.940 30.300 -0.013 0.000 0.959 41 R HN 0.629 nan 8.270 nan 0.000 0.428 42 V N 6.150 126.063 119.914 -0.002 0.000 2.493 42 V HA -0.051 4.069 4.120 0.000 0.000 0.292 42 V C 0.669 176.761 176.094 -0.003 0.000 1.016 42 V CA 0.507 62.804 62.300 -0.005 0.000 1.097 42 V CB 0.257 32.081 31.823 0.003 0.000 0.947 42 V HN 0.811 nan 8.190 nan 0.000 0.479 43 N N 3.281 121.972 118.700 -0.014 0.000 2.430 43 N HA 0.413 5.153 4.740 0.000 0.000 0.298 43 N C 0.927 176.430 175.510 -0.011 0.000 1.130 43 N CA -0.129 52.913 53.050 -0.014 0.000 0.894 43 N CB 2.045 40.516 38.487 -0.027 0.000 1.209 43 N HN 0.670 nan 8.380 nan 0.000 0.503 44 A N 0.880 123.694 122.820 -0.010 0.000 2.259 44 A HA -0.012 4.309 4.320 0.000 0.000 0.212 44 A C 1.533 179.112 177.584 -0.008 0.000 1.178 44 A CA 1.545 53.576 52.037 -0.010 0.000 0.734 44 A CB -0.573 18.419 19.000 -0.014 0.000 0.774 44 A HN 0.768 nan 8.150 nan 0.000 0.481 45 G N -1.073 107.721 108.800 -0.010 0.000 2.743 45 G HA2 0.152 4.112 3.960 0.000 0.000 0.206 45 G HA3 0.152 4.112 3.960 0.000 0.000 0.206 45 G C -0.014 174.881 174.900 -0.007 0.000 1.115 45 G CA 0.013 45.108 45.100 -0.009 0.000 0.782 45 G HN 0.397 nan 8.290 nan 0.000 0.524 46 D N 1.327 121.721 120.400 -0.011 0.000 2.419 46 D HA 0.252 4.892 4.640 0.000 0.000 0.236 46 D C 0.133 176.432 176.300 -0.002 0.000 1.165 46 D CA 0.766 54.760 54.000 -0.009 0.000 0.882 46 D CB 0.791 41.582 40.800 -0.014 0.000 1.201 46 D HN -0.073 nan 8.370 nan 0.000 0.443 47 T N 0.586 115.141 114.554 0.002 0.000 2.824 47 T HA 0.519 4.869 4.350 0.000 0.000 0.280 47 T C -0.246 174.458 174.700 0.006 0.000 0.995 47 T CA -0.585 61.518 62.100 0.005 0.000 1.009 47 T CB 1.674 70.548 68.868 0.009 0.000 0.955 47 T HN 0.081 nan 8.240 nan 0.000 0.452 48 V N 2.550 122.468 119.914 0.006 0.000 3.078 48 V HA 0.637 4.757 4.120 0.000 0.000 0.311 48 V C -1.410 174.691 176.094 0.011 0.000 1.138 48 V CA -1.017 61.288 62.300 0.008 0.000 1.007 48 V CB 2.363 34.188 31.823 0.004 0.000 1.045 48 V HN 1.025 nan 8.190 nan 0.000 0.432 49 E N 3.281 123.490 120.200 0.016 0.000 2.210 49 E HA 0.640 4.990 4.350 0.000 0.000 0.266 49 E C -1.447 175.169 176.600 0.027 0.000 0.883 49 E CA -0.760 55.654 56.400 0.022 0.000 0.761 49 E CB 2.051 31.765 29.700 0.023 0.000 1.156 49 E HN 0.352 nan 8.360 nan 0.000 0.412 50 V N 5.184 125.121 119.914 0.039 0.000 2.479 50 V HA -0.001 4.119 4.120 0.000 0.000 0.281 50 V C 0.912 177.037 176.094 0.052 0.000 1.031 50 V CA 0.103 62.435 62.300 0.053 0.000 1.038 50 V CB 0.248 32.127 31.823 0.093 0.000 0.981 50 V HN 0.816 nan 8.190 nan 0.000 0.478 51 L N 4.095 125.345 121.223 0.044 0.000 2.638 51 L HA 0.289 4.629 4.340 0.000 0.000 0.232 51 L C 1.878 178.769 176.870 0.036 0.000 1.099 51 L CA 0.171 55.032 54.840 0.036 0.000 0.883 51 L CB 0.043 42.118 42.059 0.027 0.000 1.136 51 L HN 0.566 nan 8.230 nan 0.000 0.492 52 R N -0.640 119.887 120.500 0.045 0.000 2.646 52 R HA 0.266 4.606 4.340 0.000 0.000 0.226 52 R C 1.008 177.337 176.300 0.049 0.000 0.928 52 R CA 0.607 56.731 56.100 0.040 0.000 1.010 52 R CB 0.106 30.425 30.300 0.032 0.000 1.516 52 R HN 0.183 nan 8.270 nan 0.000 0.621 53 G N 0.782 109.632 108.800 0.083 0.000 2.481 53 G HA2 -0.075 3.885 3.960 0.000 0.000 0.251 53 G HA3 -0.075 3.885 3.960 0.000 0.000 0.251 53 G C 0.372 175.300 174.900 0.046 0.000 1.492 53 G CA 0.003 45.163 45.100 0.100 0.000 1.060 53 G HN -0.010 nan 8.290 nan 0.000 0.553 54 D N -0.869 119.528 120.400 -0.005 0.000 2.347 54 D HA 0.043 4.683 4.640 0.000 0.000 0.213 54 D C 1.560 177.653 176.300 -0.344 0.000 0.985 54 D CA 0.469 54.341 54.000 -0.212 0.000 0.879 54 D CB 0.135 40.720 40.800 -0.359 0.000 0.919 54 D HN 0.231 nan 8.370 nan 0.000 0.526 55 F N 0.979 120.925 119.950 -0.007 0.000 2.693 55 F HA 0.301 4.828 4.527 0.000 0.000 0.303 55 F C 1.215 177.013 175.800 -0.003 0.000 1.097 55 F CA -0.557 57.440 58.000 -0.006 0.000 1.330 55 F CB -0.126 38.868 39.000 -0.009 0.000 1.067 55 F HN -0.240 nan 8.300 nan 0.000 0.565 56 A N 0.462 123.348 122.820 0.111 0.000 2.587 56 A HA 0.347 4.667 4.320 0.000 0.000 0.235 56 A C 1.586 179.205 177.584 0.058 0.000 1.044 56 A CA 1.030 53.111 52.037 0.074 0.000 0.754 56 A CB -0.705 18.318 19.000 0.038 0.000 0.968 56 A HN 1.007 nan 8.150 nan 0.000 0.509 57 G N 1.283 110.116 108.800 0.055 0.000 2.176 57 G HA2 -0.171 3.789 3.960 0.000 0.000 0.232 57 G HA3 -0.171 3.789 3.960 0.000 0.000 0.232 57 G C 0.016 174.946 174.900 0.051 0.000 0.986 57 G CA 0.355 45.481 45.100 0.042 0.000 0.643 57 G HN 0.852 nan 8.290 nan 0.000 0.522 58 E N 0.705 120.949 120.200 0.075 0.000 2.242 58 E HA 0.485 4.835 4.350 0.000 0.000 0.275 58 E C -0.244 176.386 176.600 0.049 0.000 1.002 58 E CA -0.446 55.998 56.400 0.074 0.000 0.841 58 E CB 1.207 30.980 29.700 0.122 0.000 1.109 58 E HN 0.423 nan 8.360 nan 0.000 0.394 59 E N 0.319 120.540 120.200 0.036 0.000 2.221 59 E HA 0.673 5.023 4.350 0.000 0.000 0.268 59 E C -0.352 176.256 176.600 0.014 0.000 0.933 59 E CA -0.779 55.634 56.400 0.022 0.000 0.809 59 E CB 2.239 31.951 29.700 0.020 0.000 1.190 59 E HN 0.667 nan 8.360 nan 0.000 0.406 60 G N 0.875 109.679 108.800 0.006 0.000 2.368 60 G HA2 0.120 4.080 3.960 0.000 0.000 0.293 60 G HA3 0.120 4.080 3.960 0.000 0.000 0.293 60 G C -1.547 173.352 174.900 -0.002 0.000 1.467 60 G CA -0.759 44.340 45.100 -0.002 0.000 0.804 60 G HN 0.391 nan 8.290 nan 0.000 0.535 61 E N 0.096 120.294 120.200 -0.002 0.000 2.227 61 E HA 0.462 4.812 4.350 0.000 0.000 0.282 61 E C 0.076 176.676 176.600 0.000 0.000 1.015 61 E CA -0.545 55.855 56.400 -0.000 0.000 0.823 61 E CB 1.508 31.209 29.700 0.002 0.000 1.081 61 E HN 0.263 nan 8.360 nan 0.000 0.396 62 V N 6.592 126.507 119.914 0.002 0.000 2.529 62 V HA -0.070 4.050 4.120 0.000 0.000 0.292 62 V C 1.163 177.263 176.094 0.011 0.000 1.028 62 V CA 0.184 62.488 62.300 0.007 0.000 1.074 62 V CB 0.577 32.402 31.823 0.004 0.000 0.958 62 V HN 0.730 nan 8.190 nan 0.000 0.481 63 I N 2.937 123.523 120.570 0.027 0.000 3.708 63 I HA 0.228 4.398 4.170 0.000 0.000 0.302 63 I C 0.704 176.819 176.117 -0.003 0.000 1.255 63 I CA 0.698 62.013 61.300 0.024 0.000 1.362 63 I CB -0.531 37.499 38.000 0.050 0.000 1.100 63 I HN 0.771 nan 8.210 nan 0.000 0.434 64 N N -0.175 118.513 118.700 -0.020 0.000 2.598 64 N HA 0.410 5.150 4.740 0.000 0.000 0.263 64 N C -1.679 173.767 175.510 -0.106 0.000 1.254 64 N CA -0.270 52.710 53.050 -0.116 0.000 0.863 64 N CB 2.285 40.584 38.487 -0.312 0.000 1.586 64 N HN -0.265 nan 8.380 nan 0.000 0.491 65 V N 1.976 121.831 119.914 -0.099 0.000 2.462 65 V HA 0.318 4.438 4.120 0.000 0.000 0.288 65 V C -1.112 174.937 176.094 -0.074 0.000 1.020 65 V CA -0.721 61.542 62.300 -0.062 0.000 0.857 65 V CB 1.226 33.038 31.823 -0.018 0.000 1.013 65 V HN 0.715 nan 8.190 nan 0.000 0.431 66 D N 3.938 124.286 120.400 -0.086 0.000 2.396 66 D HA 0.360 5.000 4.640 0.000 0.000 0.225 66 D C 0.968 177.234 176.300 -0.056 0.000 1.121 66 D CA -0.133 53.821 54.000 -0.077 0.000 0.853 66 D CB 1.480 42.229 40.800 -0.085 0.000 1.043 66 D HN 0.406 nan 8.370 nan 0.000 0.500 67 L N 2.617 123.801 121.223 -0.065 0.000 2.141 67 L HA -0.099 4.241 4.340 0.000 0.000 0.209 67 L C 1.804 178.628 176.870 -0.077 0.000 1.094 67 L CA 0.740 55.528 54.840 -0.088 0.000 0.763 67 L CB -0.151 41.819 42.059 -0.148 0.000 0.908 67 L HN 0.420 nan 8.230 nan 0.000 0.437 68 D N 0.817 121.180 120.400 -0.062 0.000 2.104 68 D HA -0.218 4.422 4.640 0.000 0.000 0.194 68 D C 1.818 178.096 176.300 -0.037 0.000 0.994 68 D CA 1.609 55.581 54.000 -0.048 0.000 0.830 68 D CB 0.142 40.919 40.800 -0.038 0.000 0.959 68 D HN 0.148 nan 8.370 nan 0.000 0.452 69 K N -0.732 119.650 120.400 -0.030 0.000 2.358 69 K HA 0.457 4.777 4.320 0.000 0.000 0.197 69 K C 0.288 176.880 176.600 -0.014 0.000 1.025 69 K CA 0.450 56.728 56.287 -0.016 0.000 1.104 69 K CB 0.701 33.199 32.500 -0.004 0.000 0.855 69 K HN 0.146 nan 8.250 nan 0.000 0.531 70 A N 1.096 123.901 122.820 -0.025 0.000 2.466 70 A HA -0.153 4.168 4.320 0.000 0.000 0.295 70 A C -0.180 177.402 177.584 -0.004 0.000 1.465 70 A CA 0.557 52.581 52.037 -0.021 0.000 0.744 70 A CB -1.771 17.216 19.000 -0.022 0.000 1.098 70 A HN 0.097 nan 8.150 nan 0.000 0.402 71 V N 1.187 121.102 119.914 0.002 0.000 3.049 71 V HA 0.779 4.899 4.120 0.000 0.000 0.309 71 V C 0.138 176.253 176.094 0.036 0.000 1.148 71 V CA -0.138 62.178 62.300 0.026 0.000 0.990 71 V CB 2.358 34.208 31.823 0.044 0.000 1.039 71 V HN 1.081 nan 8.190 nan 0.000 0.430 72 I N -0.242 120.367 120.570 0.065 0.000 2.740 72 I HA 0.736 4.906 4.170 0.000 0.000 0.303 72 I C -1.151 175.092 176.117 0.211 0.000 1.044 72 I CA -0.710 60.640 61.300 0.084 0.000 1.064 72 I CB 2.358 40.380 38.000 0.037 0.000 1.249 72 I HN 0.549 nan 8.210 nan 0.000 0.433 73 H N 3.630 122.672 119.070 -0.046 0.000 2.504 73 H HA 0.648 5.204 4.556 0.000 0.000 0.322 73 H C -0.699 174.589 175.328 -0.066 0.000 1.055 73 H CA -0.710 55.301 56.048 -0.062 0.000 1.231 73 H CB 1.912 31.644 29.762 -0.050 0.000 1.417 73 H HN 0.420 nan 8.280 nan 0.000 0.472 74 V N 2.820 122.725 119.914 -0.014 0.000 2.581 74 V HA 0.129 4.249 4.120 0.000 0.000 0.303 74 V C 0.489 176.543 176.094 -0.067 0.000 1.041 74 V CA -1.105 61.172 62.300 -0.039 0.000 0.907 74 V CB 1.901 33.685 31.823 -0.066 0.000 0.994 74 V HN 0.765 nan 8.190 nan 0.000 0.442 75 E N 3.056 123.235 120.200 -0.036 0.000 2.480 75 E HA -0.015 4.335 4.350 0.000 0.000 0.258 75 E C 0.078 176.646 176.600 -0.054 0.000 0.984 75 E CA 0.529 56.908 56.400 -0.035 0.000 0.930 75 E CB 0.149 29.841 29.700 -0.013 0.000 0.936 75 E HN 0.738 nan 8.360 nan 0.000 0.466 76 D N 1.601 121.966 120.400 -0.060 0.000 2.911 76 D HA -0.168 4.472 4.640 0.000 0.000 0.199 76 D C -0.557 175.675 176.300 -0.113 0.000 1.041 76 D CA 1.055 55.024 54.000 -0.051 0.000 1.013 76 D CB -1.105 39.690 40.800 -0.008 0.000 1.093 76 D HN 0.251 nan 8.370 nan 0.000 0.431 77 V N 1.932 121.691 119.914 -0.259 0.000 2.223 77 V HA 0.371 4.491 4.120 0.000 0.000 0.249 77 V C 0.969 176.736 176.094 -0.545 0.000 1.233 77 V CA 0.747 62.655 62.300 -0.652 0.000 1.131 77 V CB 0.334 31.743 31.823 -0.690 0.000 1.298 77 V HN 0.326 nan 8.190 nan 0.000 0.498 78 T N 2.003 116.378 114.554 -0.299 0.000 2.888 78 T HA 0.853 5.203 4.350 0.000 0.000 0.288 78 T C -0.771 173.962 174.700 0.056 0.000 1.063 78 T CA -0.899 61.128 62.100 -0.122 0.000 1.010 78 T CB 2.219 71.055 68.868 -0.053 0.000 1.214 78 T HN 0.168 nan 8.240 nan 0.000 0.533 79 L N 0.431 121.672 121.223 0.031 0.000 2.401 79 L HA 0.538 4.878 4.340 0.000 0.000 0.266 79 L C -0.294 176.596 176.870 0.034 0.000 0.991 79 L CA -0.879 54.002 54.840 0.069 0.000 0.818 79 L CB 2.368 44.459 42.059 0.052 0.000 1.321 79 L HN 0.828 nan 8.230 nan 0.000 0.413 80 E N 3.907 124.129 120.200 0.037 0.000 2.089 80 E HA 0.218 4.568 4.350 0.000 0.000 0.284 80 E C -0.624 175.985 176.600 0.016 0.000 1.023 80 E CA -0.535 55.878 56.400 0.022 0.000 0.819 80 E CB 0.820 30.533 29.700 0.022 0.000 1.076 80 E HN 0.371 nan 8.360 nan 0.000 0.396 81 K N 1.966 122.373 120.400 0.011 0.000 2.188 81 K HA 0.040 4.360 4.320 0.000 0.000 0.246 81 K C 1.228 177.833 176.600 0.008 0.000 1.026 81 K CA 0.172 56.464 56.287 0.008 0.000 0.871 81 K CB 0.440 32.944 32.500 0.006 0.000 1.042 81 K HN 0.516 nan 8.250 nan 0.000 0.509 82 T N 1.106 115.664 114.554 0.007 0.000 2.708 82 T HA -0.159 4.191 4.350 0.000 0.000 0.266 82 T C 1.259 175.962 174.700 0.005 0.000 1.037 82 T CA 1.859 63.962 62.100 0.006 0.000 1.146 82 T CB -0.411 68.460 68.868 0.005 0.000 0.865 82 T HN 0.718 nan 8.240 nan 0.000 0.435 83 D N 1.104 121.507 120.400 0.005 0.000 2.384 83 D HA 0.096 4.736 4.640 0.000 0.000 0.222 83 D C 1.613 177.916 176.300 0.005 0.000 0.976 83 D CA 1.032 55.035 54.000 0.005 0.000 0.915 83 D CB -0.785 40.018 40.800 0.005 0.000 0.896 83 D HN 0.582 nan 8.370 nan 0.000 0.523 84 G N 0.021 108.825 108.800 0.006 0.000 2.238 84 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 84 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 84 G C 0.036 174.941 174.900 0.007 0.000 0.996 84 G CA 0.059 45.163 45.100 0.007 0.000 0.632 84 G HN 0.593 nan 8.290 nan 0.000 0.503 85 E N 1.283 121.487 120.200 0.006 0.000 2.417 85 E HA 0.311 4.661 4.350 0.000 0.000 0.261 85 E C -0.069 176.534 176.600 0.005 0.000 1.000 85 E CA -0.036 56.367 56.400 0.005 0.000 0.919 85 E CB 0.216 29.919 29.700 0.005 0.000 0.955 85 E HN 0.403 nan 8.360 nan 0.000 0.455 86 E N 3.879 124.081 120.200 0.003 0.000 2.052 86 E HA 0.146 4.496 4.350 0.000 0.000 0.283 86 E C -0.694 175.899 176.600 -0.011 0.000 1.071 86 E CA -0.562 55.838 56.400 0.001 0.000 0.851 86 E CB 0.830 30.532 29.700 0.004 0.000 1.066 86 E HN 0.388 nan 8.360 nan 0.000 0.396 87 V N 2.541 122.443 119.914 -0.020 0.000 2.732 87 V HA 0.682 4.802 4.120 0.000 0.000 0.310 87 V C -2.347 173.691 176.094 -0.094 0.000 1.053 87 V CA -2.605 59.670 62.300 -0.041 0.000 0.957 87 V CB 1.369 33.176 31.823 -0.027 0.000 1.018 87 V HN 0.539 nan 8.190 nan 0.000 0.452 88 P HA 0.230 nan 4.420 nan 0.000 0.271 88 P C -0.979 176.112 177.300 -0.349 0.000 1.216 88 P CA -0.200 62.700 63.100 -0.333 0.000 0.776 88 P CB 0.923 32.269 31.700 -0.589 0.000 0.881 89 R N 4.885 125.183 120.500 -0.336 0.000 2.215 89 R HA 0.454 4.794 4.340 0.000 0.000 0.336 89 R C -2.552 173.586 176.300 -0.271 0.000 0.996 89 R CA -2.586 53.371 56.100 -0.239 0.000 0.847 89 R CB -0.557 29.636 30.300 -0.178 0.000 1.127 89 R HN 0.279 nan 8.270 nan 0.000 0.465 90 P HA 0.026 nan 4.420 nan 0.000 0.266 90 P C -0.905 176.369 177.300 -0.042 0.000 1.193 90 P CA 0.183 63.241 63.100 -0.070 0.000 0.770 90 P CB 0.536 32.244 31.700 0.014 0.000 0.836 91 L N 1.430 122.649 121.223 -0.007 0.000 2.388 91 L HA 0.424 4.764 4.340 0.000 0.000 0.264 91 L C 0.015 176.894 176.870 0.016 0.000 0.998 91 L CA -0.871 53.966 54.840 -0.004 0.000 0.817 91 L CB 2.207 44.250 42.059 -0.026 0.000 1.338 91 L HN 0.299 nan 8.230 nan 0.000 0.414 92 D N 0.652 121.062 120.400 0.017 0.000 2.277 92 D HA 0.069 4.709 4.640 0.000 0.000 0.249 92 D C 1.090 177.399 176.300 0.015 0.000 1.134 92 D CA -0.121 53.889 54.000 0.017 0.000 0.863 92 D CB 2.062 42.871 40.800 0.017 0.000 1.143 92 D HN 0.743 nan 8.370 nan 0.000 0.458 93 T N 0.051 114.613 114.554 0.013 0.000 2.897 93 T HA -0.212 4.138 4.350 0.000 0.000 0.271 93 T C 1.764 176.472 174.700 0.012 0.000 1.084 93 T CA 1.479 63.587 62.100 0.012 0.000 1.123 93 T CB -0.212 68.663 68.868 0.011 0.000 0.865 93 T HN 0.325 nan 8.240 nan 0.000 0.496 94 S N 1.464 117.172 115.700 0.012 0.000 2.515 94 S HA 0.032 4.502 4.470 0.000 0.000 0.231 94 S C 1.501 176.110 174.600 0.016 0.000 0.987 94 S CA 0.192 58.400 58.200 0.013 0.000 0.936 94 S CB -0.445 62.761 63.200 0.011 0.000 0.766 94 S HN 0.458 nan 8.310 nan 0.000 0.528 95 N N 0.794 119.505 118.700 0.019 0.000 2.251 95 N HA 0.362 5.102 4.740 0.000 0.000 0.217 95 N C -0.718 174.807 175.510 0.026 0.000 1.124 95 N CA 0.071 53.135 53.050 0.024 0.000 0.843 95 N CB 1.170 39.676 38.487 0.031 0.000 1.024 95 N HN 0.292 nan 8.380 nan 0.000 0.501 96 V N 0.014 119.941 119.914 0.020 0.000 3.078 96 V HA 0.493 4.613 4.120 0.000 0.000 0.311 96 V C -1.047 175.057 176.094 0.016 0.000 1.138 96 V CA -0.939 61.372 62.300 0.019 0.000 1.007 96 V CB 3.404 35.236 31.823 0.014 0.000 1.045 96 V HN -0.002 nan 8.190 nan 0.000 0.432 97 R N 2.885 123.395 120.500 0.017 0.000 2.575 97 R HA 0.669 5.009 4.340 0.000 0.000 0.293 97 R C -1.811 174.498 176.300 0.015 0.000 0.983 97 R CA -0.474 55.636 56.100 0.016 0.000 0.887 97 R CB 2.101 32.412 30.300 0.018 0.000 1.184 97 R HN 0.531 nan 8.270 nan 0.000 0.445 98 V N 4.210 124.132 119.914 0.013 0.000 2.470 98 V HA 0.077 4.197 4.120 0.000 0.000 0.276 98 V C 1.371 177.477 176.094 0.019 0.000 1.040 98 V CA 0.312 62.619 62.300 0.011 0.000 1.008 98 V CB 1.122 32.947 31.823 0.003 0.000 0.990 98 V HN 1.030 nan 8.190 nan 0.000 0.477 99 T N 0.037 114.602 114.554 0.019 0.000 2.990 99 T HA 0.217 4.567 4.350 0.000 0.000 0.249 99 T C 0.195 174.913 174.700 0.029 0.000 1.039 99 T CA 0.152 62.266 62.100 0.025 0.000 1.036 99 T CB 0.275 69.156 68.868 0.021 0.000 0.994 99 T HN 0.605 nan 8.240 nan 0.000 0.489 100 D N -0.559 119.855 120.400 0.024 0.000 2.736 100 D HA 0.597 5.237 4.640 0.000 0.000 0.223 100 D C -1.438 174.869 176.300 0.012 0.000 1.231 100 D CA -0.681 53.335 54.000 0.026 0.000 0.818 100 D CB 1.832 42.645 40.800 0.022 0.000 1.587 100 D HN 0.126 nan 8.370 nan 0.000 0.463 101 L N 1.285 122.514 121.223 0.011 0.000 2.313 101 L HA 0.573 4.913 4.340 0.000 0.000 0.268 101 L C -0.686 176.176 176.870 -0.013 0.000 1.010 101 L CA -0.962 53.866 54.840 -0.019 0.000 0.814 101 L CB 1.636 43.658 42.059 -0.062 0.000 1.304 101 L HN 0.378 nan 8.230 nan 0.000 0.441 102 D N 1.451 121.835 120.400 -0.027 0.000 2.441 102 D HA 0.341 4.981 4.640 0.000 0.000 0.231 102 D C -0.323 175.959 176.300 -0.031 0.000 1.073 102 D CA -0.191 53.798 54.000 -0.020 0.000 0.850 102 D CB 1.211 42.000 40.800 -0.018 0.000 1.062 102 D HN 0.354 nan 8.370 nan 0.000 0.524 103 L N 3.350 124.562 121.223 -0.019 0.000 3.062 103 L HA 0.283 4.623 4.340 0.000 0.000 0.255 103 L C 1.572 178.435 176.870 -0.011 0.000 1.274 103 L CA -0.210 54.617 54.840 -0.022 0.000 1.047 103 L CB 0.258 42.313 42.059 -0.007 0.000 1.402 103 L HN 0.316 nan 8.230 nan 0.000 0.550 104 E N 0.192 120.386 120.200 -0.011 0.000 2.153 104 E HA -0.169 4.181 4.350 0.000 0.000 0.194 104 E C 0.525 177.119 176.600 -0.010 0.000 0.988 104 E CA 0.740 57.135 56.400 -0.007 0.000 0.811 104 E CB 0.167 29.862 29.700 -0.007 0.000 0.746 104 E HN 0.321 nan 8.360 nan 0.000 0.466 105 D N 0.540 120.929 120.400 -0.018 0.000 2.339 105 D HA -0.013 4.627 4.640 0.000 0.000 0.256 105 D C 0.388 176.677 176.300 -0.019 0.000 1.214 105 D CA 0.133 54.121 54.000 -0.020 0.000 0.877 105 D CB 0.876 41.658 40.800 -0.029 0.000 1.111 105 D HN 0.032 nan 8.370 nan 0.000 0.478 106 E N 2.973 123.165 120.200 -0.013 0.000 2.085 106 E HA -0.209 4.141 4.350 0.000 0.000 0.194 106 E C 1.523 178.116 176.600 -0.013 0.000 0.994 106 E CA 1.099 57.494 56.400 -0.008 0.000 0.801 106 E CB 0.159 29.856 29.700 -0.005 0.000 0.743 106 E HN 0.499 nan 8.360 nan 0.000 0.453 107 K N 0.738 121.127 120.400 -0.019 0.000 2.026 107 K HA -0.154 4.166 4.320 0.000 0.000 0.208 107 K C 2.339 178.918 176.600 -0.036 0.000 1.048 107 K CA 1.105 57.378 56.287 -0.025 0.000 0.929 107 K CB -0.184 32.299 32.500 -0.028 0.000 0.713 107 K HN 0.020 nan 8.250 nan 0.000 0.439 108 R N 1.596 122.068 120.500 -0.047 0.000 2.073 108 R HA -0.181 4.159 4.340 0.000 0.000 0.234 108 R C 2.247 178.503 176.300 -0.073 0.000 1.134 108 R CA 1.750 57.810 56.100 -0.068 0.000 0.952 108 R CB -0.079 30.176 30.300 -0.076 0.000 0.850 108 R HN 0.259 nan 8.270 nan 0.000 0.433 109 E N -0.220 119.948 120.200 -0.054 0.000 2.085 109 E HA -0.201 4.149 4.350 0.000 0.000 0.194 109 E C 1.732 178.331 176.600 -0.002 0.000 0.994 109 E CA 1.297 57.675 56.400 -0.036 0.000 0.801 109 E CB -0.106 29.595 29.700 0.002 0.000 0.743 109 E HN 0.472 nan 8.360 nan 0.000 0.453 110 A N 1.185 124.004 122.820 -0.001 0.000 1.930 110 A HA -0.163 4.157 4.320 0.000 0.000 0.217 110 A C 2.200 179.788 177.584 0.007 0.000 1.175 110 A CA 1.399 53.442 52.037 0.011 0.000 0.627 110 A CB -0.480 18.522 19.000 0.004 0.000 0.815 110 A HN 0.188 nan 8.150 nan 0.000 0.443 111 R N -0.613 119.878 120.500 -0.016 0.000 2.092 111 R HA 0.011 4.351 4.340 0.000 0.000 0.231 111 R C 1.960 178.248 176.300 -0.020 0.000 1.119 111 R CA 1.137 57.223 56.100 -0.022 0.000 0.970 111 R CB -0.305 29.969 30.300 -0.044 0.000 0.864 111 R HN 0.545 nan 8.270 nan 0.000 0.440 112 L N 0.169 121.363 121.223 -0.047 0.000 2.056 112 L HA -0.149 4.191 4.340 0.000 0.000 0.207 112 L C 2.026 178.965 176.870 0.116 0.000 1.078 112 L CA 1.508 56.306 54.840 -0.070 0.000 0.749 112 L CB -0.212 41.647 42.059 -0.333 0.000 0.901 112 L HN 0.261 nan 8.230 nan 0.000 0.433 113 E N -0.451 119.841 120.200 0.152 0.000 2.230 113 E HA -0.049 4.301 4.350 0.000 0.000 0.192 113 E C 0.906 177.562 176.600 0.093 0.000 0.987 113 E CA 0.367 56.876 56.400 0.182 0.000 0.841 113 E CB 0.154 29.949 29.700 0.159 0.000 0.783 113 E HN 0.406 nan 8.360 nan 0.000 0.481 114 S N 1.518 117.253 115.700 0.058 0.000 2.537 114 S HA -0.034 4.436 4.470 0.000 0.000 0.286 114 S C 0.912 175.534 174.600 0.037 0.000 1.299 114 S CA -0.146 58.076 58.200 0.036 0.000 1.067 114 S CB 1.270 64.483 63.200 0.021 0.000 0.864 114 S HN 0.255 nan 8.310 nan 0.000 0.494 115 E N 1.727 121.945 120.200 0.029 0.000 2.216 115 E HA -0.123 4.227 4.350 0.000 0.000 0.192 115 E C 0.768 177.380 176.600 0.020 0.000 0.988 115 E CA 1.092 57.508 56.400 0.026 0.000 0.834 115 E CB -0.231 29.481 29.700 0.020 0.000 0.772 115 E HN 0.685 nan 8.360 nan 0.000 0.479 116 D N 0.191 120.600 120.400 0.016 0.000 2.317 116 D HA 0.015 4.655 4.640 0.000 0.000 0.211 116 D C -0.281 176.025 176.300 0.011 0.000 0.966 116 D CA 0.818 54.825 54.000 0.012 0.000 0.876 116 D CB 0.094 40.899 40.800 0.009 0.000 0.927 116 D HN 0.264 nan 8.370 nan 0.000 0.519 117 D N -1.308 119.098 120.400 0.011 0.000 2.531 117 D HA 0.295 4.935 4.640 0.000 0.000 0.244 117 D C -0.918 175.386 176.300 0.006 0.000 1.090 117 D CA -0.637 53.367 54.000 0.007 0.000 0.989 117 D CB 1.879 42.680 40.800 0.002 0.000 1.433 117 D HN -0.156 nan 8.370 nan 0.000 0.492 118 S N 0.101 115.801 115.700 -0.001 0.000 2.566 118 S HA 0.928 5.398 4.470 0.000 0.000 0.298 118 S C -0.726 173.859 174.600 -0.024 0.000 1.083 118 S CA -0.749 57.447 58.200 -0.006 0.000 0.978 118 S CB 1.866 65.066 63.200 -0.001 0.000 1.073 118 S HN 0.563 nan 8.310 nan 0.000 0.491 119 A N 0.000 122.796 122.820 -0.040 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 119 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486