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 2okq_1_B DATA FIRST_RESID -8 DATA SEQUENCE ENLYFQSNAM KYVDGFVVAV PADKKDAYRE MAAKAAPLFK EFGALRIVEC DATA SEQUENCE WASDVPDGKV TDFRMAVKAE ENEEVVFSWI EYPSKEVRDA ANQKMMSDPR DATA SEQUENCE XXXXXXXXPF DGKRMIYGGF ESIIDE 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 -8 E HA 0.000 nan 4.350 nan 0.000 0.291 -8 E C 0.000 176.616 176.600 0.026 0.000 1.382 -8 E CA 0.000 56.407 56.400 0.011 0.000 0.976 -8 E CB 0.000 29.714 29.700 0.024 0.000 0.812 -7 N N 5.858 124.595 118.700 0.061 0.000 2.549 -7 N HA 0.224 4.963 4.740 -0.001 0.000 0.281 -7 N C 0.276 175.905 175.510 0.198 0.000 1.084 -7 N CA -0.334 52.788 53.050 0.120 0.000 0.862 -7 N CB 1.317 39.876 38.487 0.119 0.000 1.333 -7 N HN 0.636 nan 8.380 nan 0.000 0.523 -6 L N 2.666 123.988 121.223 0.165 0.000 2.201 -6 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 -6 L C 1.849 178.826 176.870 0.178 0.000 1.105 -6 L CA 0.941 55.872 54.840 0.152 0.000 0.775 -6 L CB -0.385 41.740 42.059 0.110 0.000 0.913 -6 L HN 0.574 nan 8.230 nan 0.000 0.440 -5 Y N 0.215 120.577 120.300 0.104 0.000 2.163 -5 Y HA -0.317 4.232 4.550 -0.001 0.000 0.288 -5 Y C 2.434 178.405 175.900 0.119 0.000 1.136 -5 Y CA 1.570 59.726 58.100 0.092 0.000 1.147 -5 Y CB -0.319 38.191 38.460 0.084 0.000 0.987 -5 Y HN 0.110 nan 8.280 nan 0.000 0.509 -4 F N 1.006 121.018 119.950 0.104 0.000 2.102 -4 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 -4 F C 2.268 178.046 175.800 -0.037 0.000 1.105 -4 F CA 2.085 60.095 58.000 0.016 0.000 1.239 -4 F CB -0.520 38.526 39.000 0.077 0.000 0.991 -4 F HN 0.086 nan 8.300 nan 0.000 0.474 -3 Q N -0.441 119.501 119.800 0.238 0.000 2.135 -3 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 -3 Q C 2.458 178.415 176.000 -0.071 0.000 0.981 -3 Q CA 1.954 57.823 55.803 0.110 0.000 0.856 -3 Q CB -0.386 28.450 28.738 0.164 0.000 0.902 -3 Q HN 0.468 nan 8.270 nan 0.000 0.425 -2 S N -0.241 115.403 115.700 -0.094 0.000 2.446 -2 S HA 0.001 4.470 4.470 -0.001 0.000 0.225 -2 S C 1.365 175.850 174.600 -0.193 0.000 1.016 -2 S CA 0.679 58.809 58.200 -0.116 0.000 0.943 -2 S CB 0.159 63.306 63.200 -0.088 0.000 0.786 -2 S HN 0.329 nan 8.310 nan 0.000 0.508 -1 N N 0.387 118.898 118.700 -0.317 0.000 2.273 -1 N HA 0.297 5.036 4.740 -0.001 0.000 0.192 -1 N C 1.628 176.947 175.510 -0.318 0.000 1.132 -1 N CA 0.779 53.633 53.050 -0.326 0.000 0.887 -1 N CB 0.122 38.322 38.487 -0.478 0.000 1.048 -1 N HN 0.421 nan 8.380 nan 0.000 0.490 0 A N 1.273 123.801 122.820 -0.488 0.000 1.930 0 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 0 A C 1.056 178.461 177.584 -0.298 0.000 1.175 0 A CA 0.930 52.635 52.037 -0.554 0.000 0.627 0 A CB -0.102 18.119 19.000 -1.299 0.000 0.815 0 A HN 0.062 nan 8.150 nan 0.000 0.443 1 M N 0.505 119.963 119.600 -0.237 0.000 2.235 1 M HA 0.340 4.819 4.480 -0.001 0.000 0.351 1 M C -0.033 176.249 176.300 -0.031 0.000 1.178 1 M CA -0.057 55.176 55.300 -0.112 0.000 1.143 1 M CB 0.729 33.280 32.600 -0.081 0.000 1.530 1 M HN 0.147 nan 8.290 nan 0.000 0.461 2 K N 0.980 121.387 120.400 0.012 0.000 2.106 2 K HA 0.406 4.725 4.320 -0.001 0.000 0.246 2 K C -1.224 175.467 176.600 0.151 0.000 0.987 2 K CA -0.537 55.803 56.287 0.089 0.000 0.904 2 K CB 1.282 33.831 32.500 0.081 0.000 1.071 2 K HN 0.502 nan 8.250 nan 0.000 0.453 3 Y N 0.578 120.948 120.300 0.117 0.000 2.360 3 Y HA 0.390 4.940 4.550 -0.001 0.000 0.337 3 Y C -1.062 174.976 175.900 0.231 0.000 1.039 3 Y CA -0.704 57.484 58.100 0.147 0.000 1.109 3 Y CB 1.231 39.776 38.460 0.142 0.000 1.201 3 Y HN 0.150 nan 8.280 nan 0.000 0.458 4 V N 5.428 125.269 119.914 -0.122 0.000 2.531 4 V HA 0.245 4.364 4.120 -0.001 0.000 0.301 4 V C -1.133 175.030 176.094 0.115 0.000 1.034 4 V CA -0.962 61.392 62.300 0.089 0.000 0.865 4 V CB 1.698 33.497 31.823 -0.039 0.000 0.995 4 V HN 0.671 nan 8.190 nan 0.000 0.424 5 D N 3.548 124.144 120.400 0.327 0.000 2.313 5 D HA 0.532 5.172 4.640 -0.001 0.000 0.239 5 D C 0.376 176.768 176.300 0.154 0.000 1.142 5 D CA 0.445 54.572 54.000 0.213 0.000 0.847 5 D CB 1.839 42.926 40.800 0.478 0.000 1.082 5 D HN 0.743 nan 8.370 nan 0.000 0.480 6 G N 1.649 110.424 108.800 -0.041 0.000 2.371 6 G HA2 0.598 4.558 3.960 -0.001 0.000 0.326 6 G HA3 0.598 4.558 3.960 -0.001 0.000 0.326 6 G C -0.964 173.826 174.900 -0.183 0.000 1.127 6 G CA -0.515 44.556 45.100 -0.047 0.000 0.885 6 G HN 0.339 nan 8.290 nan 0.000 0.477 7 F N 0.756 120.709 119.950 0.004 0.000 2.561 7 F HA 0.526 5.052 4.527 -0.001 0.000 0.313 7 F C -0.225 175.547 175.800 -0.046 0.000 1.126 7 F CA -0.956 57.089 58.000 0.075 0.000 0.918 7 F CB 2.940 41.991 39.000 0.086 0.000 1.199 7 F HN 0.272 nan 8.300 nan 0.000 0.444 8 V N 3.800 123.837 119.914 0.203 0.000 2.588 8 V HA 0.719 4.839 4.120 -0.001 0.000 0.304 8 V C -0.886 175.288 176.094 0.134 0.000 1.042 8 V CA -0.786 61.604 62.300 0.150 0.000 0.877 8 V CB 2.089 34.070 31.823 0.264 0.000 0.996 8 V HN 0.543 nan 8.190 nan 0.000 0.425 9 V N 2.728 122.659 119.914 0.028 0.000 2.760 9 V HA 0.798 4.918 4.120 -0.001 0.000 0.309 9 V C 0.123 176.169 176.094 -0.080 0.000 1.077 9 V CA -0.801 61.492 62.300 -0.012 0.000 0.910 9 V CB 2.105 33.828 31.823 -0.167 0.000 1.008 9 V HN 0.999 nan 8.190 nan 0.000 0.424 10 A N 3.815 126.639 122.820 0.006 0.000 2.276 10 A HA 0.785 5.104 4.320 -0.001 0.000 0.300 10 A C -0.600 176.981 177.584 -0.006 0.000 1.235 10 A CA -0.341 51.677 52.037 -0.031 0.000 0.867 10 A CB 0.648 19.666 19.000 0.031 0.000 1.137 10 A HN 0.771 nan 8.150 nan 0.000 0.527 11 V N 5.082 124.923 119.914 -0.121 0.000 2.588 11 V HA 0.357 4.477 4.120 -0.001 0.000 0.304 11 V C -2.483 173.640 176.094 0.048 0.000 1.042 11 V CA -1.889 60.397 62.300 -0.023 0.000 0.877 11 V CB 2.039 33.741 31.823 -0.203 0.000 0.996 11 V HN 0.755 nan 8.190 nan 0.000 0.425 12 P HA 0.063 nan 4.420 nan 0.000 0.262 12 P C 0.634 178.073 177.300 0.231 0.000 1.182 12 P CA 0.256 63.442 63.100 0.143 0.000 0.761 12 P CB 0.777 32.560 31.700 0.138 0.000 0.795 13 A N 4.499 127.448 122.820 0.215 0.000 1.978 13 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 13 A C 1.586 179.314 177.584 0.240 0.000 1.170 13 A CA 1.859 54.096 52.037 0.335 0.000 0.636 13 A CB -0.972 18.165 19.000 0.229 0.000 0.810 13 A HN 0.657 nan 8.150 nan 0.000 0.448 14 D N -1.299 119.191 120.400 0.149 0.000 2.349 14 D HA -0.050 4.590 4.640 -0.001 0.000 0.224 14 D C 0.621 176.968 176.300 0.079 0.000 1.029 14 D CA 0.436 54.488 54.000 0.086 0.000 0.879 14 D CB -0.061 40.779 40.800 0.068 0.000 0.906 14 D HN 0.272 nan 8.370 nan 0.000 0.528 15 K N 0.905 121.386 120.400 0.135 0.000 2.440 15 K HA 0.083 4.403 4.320 -0.001 0.000 0.206 15 K C 1.516 178.192 176.600 0.127 0.000 1.025 15 K CA -0.241 56.131 56.287 0.142 0.000 1.135 15 K CB 0.914 33.535 32.500 0.201 0.000 0.856 15 K HN 0.133 nan 8.250 nan 0.000 0.502 16 K N 1.572 121.940 120.400 -0.052 0.000 2.032 16 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 16 K C 0.931 177.407 176.600 -0.207 0.000 1.048 16 K CA 1.891 57.915 56.287 -0.437 0.000 0.927 16 K CB 0.216 32.135 32.500 -0.969 0.000 0.712 16 K HN -0.009 nan 8.250 nan 0.000 0.441 17 D N 0.253 120.570 120.400 -0.139 0.000 2.144 17 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 17 D C 1.831 178.125 176.300 -0.011 0.000 0.978 17 D CA 1.318 55.270 54.000 -0.081 0.000 0.833 17 D CB -0.249 40.509 40.800 -0.070 0.000 0.961 17 D HN 0.387 nan 8.370 nan 0.000 0.470 18 A N 0.266 123.107 122.820 0.035 0.000 1.902 18 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 18 A C 2.202 179.843 177.584 0.095 0.000 1.181 18 A CA 1.247 53.322 52.037 0.064 0.000 0.623 18 A CB -1.049 18.008 19.000 0.095 0.000 0.818 18 A HN 0.317 nan 8.150 nan 0.000 0.443 19 Y N 0.032 120.362 120.300 0.050 0.000 2.163 19 Y HA -0.184 4.366 4.550 -0.001 0.000 0.288 19 Y C 2.606 178.518 175.900 0.020 0.000 1.136 19 Y CA 2.145 60.296 58.100 0.085 0.000 1.147 19 Y CB -0.267 38.300 38.460 0.177 0.000 0.987 19 Y HN 0.273 nan 8.280 nan 0.000 0.509 20 R N 0.676 121.250 120.500 0.123 0.000 2.091 20 R HA -0.253 4.086 4.340 -0.001 0.000 0.238 20 R C 2.257 178.513 176.300 -0.073 0.000 1.136 20 R CA 2.196 58.301 56.100 0.008 0.000 0.959 20 R CB -0.376 29.909 30.300 -0.025 0.000 0.856 20 R HN 0.710 nan 8.270 nan 0.000 0.437 21 E N -0.493 119.672 120.200 -0.059 0.000 2.152 21 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 21 E C 1.776 178.325 176.600 -0.085 0.000 0.983 21 E CA 0.906 57.267 56.400 -0.064 0.000 0.818 21 E CB -0.073 29.602 29.700 -0.042 0.000 0.758 21 E HN 0.204 nan 8.360 nan 0.000 0.467 22 M N 0.892 120.424 119.600 -0.113 0.000 2.319 22 M HA 0.110 4.590 4.480 -0.001 0.000 0.265 22 M C 2.285 178.478 176.300 -0.179 0.000 1.068 22 M CA 1.333 56.556 55.300 -0.128 0.000 1.118 22 M CB -0.779 31.757 32.600 -0.106 0.000 1.395 22 M HN 0.377 nan 8.290 nan 0.000 0.435 23 A N 0.094 122.754 122.820 -0.266 0.000 1.897 23 A HA 0.120 4.440 4.320 -0.001 0.000 0.215 23 A C 2.425 179.928 177.584 -0.135 0.000 1.181 23 A CA 1.660 53.554 52.037 -0.237 0.000 0.620 23 A CB -0.854 17.970 19.000 -0.294 0.000 0.821 23 A HN 0.423 nan 8.150 nan 0.000 0.443 24 A N 0.100 122.851 122.820 -0.115 0.000 1.948 24 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 24 A C 2.102 179.641 177.584 -0.074 0.000 1.177 24 A CA 1.992 53.978 52.037 -0.085 0.000 0.636 24 A CB -0.434 18.522 19.000 -0.072 0.000 0.815 24 A HN 0.563 nan 8.150 nan 0.000 0.449 25 K N -0.650 119.704 120.400 -0.076 0.000 2.103 25 K HA 0.062 4.382 4.320 -0.001 0.000 0.204 25 K C 2.278 178.832 176.600 -0.077 0.000 1.052 25 K CA 0.966 57.210 56.287 -0.071 0.000 0.945 25 K CB -0.238 32.223 32.500 -0.065 0.000 0.722 25 K HN 0.434 nan 8.250 nan 0.000 0.443 26 A N 1.518 124.301 122.820 -0.062 0.000 1.929 26 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 26 A C 2.356 179.954 177.584 0.024 0.000 1.176 26 A CA 1.404 53.418 52.037 -0.038 0.000 0.628 26 A CB -0.545 18.483 19.000 0.047 0.000 0.816 26 A HN 0.284 nan 8.150 nan 0.000 0.444 27 A N 0.773 123.608 122.820 0.026 0.000 1.884 27 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 27 A C 0.241 177.823 177.584 -0.004 0.000 1.197 27 A CA 2.137 54.196 52.037 0.036 0.000 0.637 27 A CB -1.842 17.131 19.000 -0.045 0.000 0.827 27 A HN 0.449 nan 8.150 nan 0.000 0.450 28 P HA -0.128 nan 4.420 nan 0.000 0.218 28 P C 1.533 178.715 177.300 -0.197 0.000 1.148 28 P CA 0.788 63.825 63.100 -0.104 0.000 0.822 28 P CB -0.049 31.590 31.700 -0.102 0.000 0.784 29 L N -2.053 118.993 121.223 -0.295 0.000 2.044 29 L HA -0.032 4.307 4.340 -0.001 0.000 0.205 29 L C 2.172 178.554 176.870 -0.812 0.000 1.075 29 L CA 1.711 56.165 54.840 -0.644 0.000 0.747 29 L CB -1.361 40.328 42.059 -0.616 0.000 0.903 29 L HN -0.168 nan 8.230 nan 0.000 0.435 30 F N 0.248 120.005 119.950 -0.322 0.000 2.126 30 F HA -0.225 4.302 4.527 -0.001 0.000 0.299 30 F C 2.385 178.152 175.800 -0.055 0.000 1.096 30 F CA 1.503 59.447 58.000 -0.093 0.000 1.255 30 F CB -0.545 38.450 39.000 -0.008 0.000 0.997 30 F HN 0.054 nan 8.300 nan 0.000 0.479 31 K N -0.082 120.363 120.400 0.076 0.000 2.057 31 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 31 K C 2.031 178.651 176.600 0.033 0.000 1.049 31 K CA 1.520 57.834 56.287 0.046 0.000 0.931 31 K CB -0.454 32.045 32.500 -0.001 0.000 0.714 31 K HN 0.333 nan 8.250 nan 0.000 0.440 32 E N 0.258 120.404 120.200 -0.091 0.000 2.160 32 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 32 E C 1.149 177.843 176.600 0.157 0.000 0.991 32 E CA 1.037 57.399 56.400 -0.062 0.000 0.810 32 E CB 0.058 29.616 29.700 -0.237 0.000 0.742 32 E HN 0.180 nan 8.360 nan 0.000 0.466 33 F N -0.917 119.093 119.950 0.102 0.000 2.797 33 F HA 0.294 4.820 4.527 -0.001 0.000 0.302 33 F C 1.691 177.603 175.800 0.188 0.000 1.130 33 F CA 0.759 58.832 58.000 0.123 0.000 1.387 33 F CB 0.615 39.688 39.000 0.121 0.000 1.107 33 F HN 0.217 nan 8.300 nan 0.000 0.577 34 G N -0.711 108.307 108.800 0.364 0.000 2.227 34 G HA2 0.003 3.962 3.960 -0.001 0.000 0.168 34 G HA3 0.003 3.962 3.960 -0.001 0.000 0.168 34 G C 0.435 175.549 174.900 0.357 0.000 1.006 34 G CA -0.335 44.958 45.100 0.322 0.000 0.684 34 G HN 0.536 nan 8.290 nan 0.000 0.489 35 A N 0.263 123.280 122.820 0.329 0.000 2.483 35 A HA 0.687 5.006 4.320 -0.001 0.000 0.238 35 A C 1.518 179.088 177.584 -0.023 0.000 1.070 35 A CA 0.583 52.596 52.037 -0.040 0.000 0.770 35 A CB 0.244 19.130 19.000 -0.191 0.000 1.008 35 A HN 0.693 nan 8.150 nan 0.000 0.497 36 L N 0.613 121.785 121.223 -0.085 0.000 2.249 36 L HA 0.221 4.560 4.340 -0.001 0.000 0.207 36 L C 1.369 178.213 176.870 -0.044 0.000 1.090 36 L CA 0.762 55.590 54.840 -0.019 0.000 0.802 36 L CB -0.126 41.943 42.059 0.016 0.000 0.947 36 L HN 0.809 nan 8.230 nan 0.000 0.453 37 R N -0.083 120.352 120.500 -0.108 0.000 2.644 37 R HA 0.447 4.787 4.340 -0.001 0.000 0.257 37 R C -2.084 174.081 176.300 -0.224 0.000 1.082 37 R CA -0.556 55.475 56.100 -0.115 0.000 0.927 37 R CB 2.385 32.662 30.300 -0.038 0.000 1.258 37 R HN -0.021 nan 8.270 nan 0.000 0.459 38 I N 3.907 124.319 120.570 -0.263 0.000 2.466 38 I HA 0.516 4.686 4.170 -0.001 0.000 0.289 38 I C -1.573 174.267 176.117 -0.460 0.000 1.026 38 I CA -0.723 60.352 61.300 -0.375 0.000 1.078 38 I CB 1.924 39.750 38.000 -0.289 0.000 1.249 38 I HN 0.323 nan 8.210 nan 0.000 0.429 39 V N 6.751 126.226 119.914 -0.731 0.000 2.588 39 V HA 0.571 4.690 4.120 -0.001 0.000 0.304 39 V C -0.747 174.992 176.094 -0.591 0.000 1.042 39 V CA -0.639 61.174 62.300 -0.812 0.000 0.877 39 V CB 1.843 32.733 31.823 -1.556 0.000 0.996 39 V HN 0.633 nan 8.190 nan 0.000 0.425 40 E N 2.681 122.697 120.200 -0.307 0.000 2.224 40 E HA 0.531 4.881 4.350 -0.001 0.000 0.265 40 E C -1.518 175.087 176.600 0.007 0.000 0.878 40 E CA -0.347 55.994 56.400 -0.098 0.000 0.759 40 E CB 2.292 32.012 29.700 0.034 0.000 1.164 40 E HN 0.680 nan 8.360 nan 0.000 0.414 41 C N 2.972 122.329 119.300 0.094 0.000 2.498 41 C HA 0.476 4.936 4.460 -0.001 0.000 0.316 41 C C -0.393 174.700 174.990 0.172 0.000 1.209 41 C CA -0.942 58.166 59.018 0.150 0.000 1.518 41 C CB 1.233 29.091 27.740 0.196 0.000 2.147 41 C HN 0.726 nan 8.230 nan 0.000 0.483 42 W N 2.505 123.783 121.300 -0.036 0.000 2.520 42 W HA 0.571 5.231 4.660 -0.000 0.000 0.323 42 W C 0.209 176.684 176.519 -0.073 0.000 1.062 42 W CA -0.460 56.842 57.345 -0.071 0.000 1.215 42 W CB 1.422 30.846 29.460 -0.059 0.000 1.340 42 W HN 0.988 nan 8.180 nan 0.000 0.516 43 A N 3.217 125.780 122.820 -0.428 0.000 2.591 43 A HA 0.055 4.374 4.320 -0.001 0.000 0.244 43 A C 0.824 178.382 177.584 -0.044 0.000 1.031 43 A CA 1.591 53.462 52.037 -0.276 0.000 0.767 43 A CB 0.413 19.184 19.000 -0.382 0.000 0.942 43 A HN 0.767 nan 8.150 nan 0.000 0.514 44 S N 0.560 116.242 115.700 -0.030 0.000 2.931 44 S HA 0.146 4.615 4.470 -0.001 0.000 0.251 44 S C 0.095 174.693 174.600 -0.004 0.000 1.078 44 S CA 0.726 58.939 58.200 0.021 0.000 0.835 44 S CB 0.296 63.515 63.200 0.032 0.000 0.798 44 S HN 0.797 nan 8.310 nan 0.000 0.495 45 D N 1.428 121.810 120.400 -0.030 0.000 2.405 45 D HA 0.393 5.032 4.640 -0.001 0.000 0.264 45 D C -1.540 174.743 176.300 -0.028 0.000 1.240 45 D CA -0.227 53.760 54.000 -0.021 0.000 0.893 45 D CB 1.252 42.042 40.800 -0.017 0.000 1.198 45 D HN 0.106 nan 8.370 nan 0.000 0.514 46 V N 5.330 125.230 119.914 -0.024 0.000 2.293 46 V HA 0.430 4.550 4.120 -0.001 0.000 0.275 46 V C -1.669 174.441 176.094 0.027 0.000 1.021 46 V CA -1.186 61.115 62.300 0.002 0.000 0.815 46 V CB 1.005 32.811 31.823 -0.030 0.000 1.025 46 V HN 0.439 nan 8.190 nan 0.000 0.448 47 P HA 0.295 nan 4.420 nan 0.000 0.275 47 P C -0.703 176.614 177.300 0.028 0.000 1.228 47 P CA -0.324 62.790 63.100 0.024 0.000 0.786 47 P CB 1.049 32.758 31.700 0.016 0.000 0.927 48 D N 0.479 120.888 120.400 0.016 0.000 2.304 48 D HA 0.433 5.072 4.640 -0.001 0.000 0.247 48 D C 0.570 176.871 176.300 0.003 0.000 1.089 48 D CA 0.275 54.282 54.000 0.012 0.000 0.910 48 D CB 1.732 42.537 40.800 0.009 0.000 1.199 48 D HN 0.513 nan 8.370 nan 0.000 0.426 49 G N -0.202 108.596 108.800 -0.003 0.000 2.714 49 G HA2 0.377 4.336 3.960 -0.001 0.000 0.292 49 G HA3 0.377 4.336 3.960 -0.001 0.000 0.292 49 G C 0.499 175.393 174.900 -0.011 0.000 1.308 49 G CA -0.621 44.472 45.100 -0.012 0.000 0.964 49 G HN 0.409 nan 8.290 nan 0.000 0.484 50 K N -1.466 118.926 120.400 -0.013 0.000 2.313 50 K HA 0.249 4.569 4.320 -0.001 0.000 0.197 50 K C 1.376 177.968 176.600 -0.014 0.000 1.061 50 K CA 0.568 56.848 56.287 -0.011 0.000 0.980 50 K CB 0.223 32.718 32.500 -0.009 0.000 0.888 50 K HN 0.223 nan 8.250 nan 0.000 0.502 51 V N 1.487 121.388 119.914 -0.020 0.000 2.283 51 V HA 0.004 4.123 4.120 -0.001 0.000 0.239 51 V C 1.100 177.175 176.094 -0.031 0.000 1.035 51 V CA 1.442 63.728 62.300 -0.024 0.000 1.018 51 V CB 0.040 31.846 31.823 -0.027 0.000 0.658 51 V HN 0.679 nan 8.190 nan 0.000 0.459 52 T N -0.642 113.886 114.554 -0.043 0.000 2.868 52 T HA 0.689 5.039 4.350 -0.001 0.000 0.306 52 T C -1.601 173.054 174.700 -0.075 0.000 1.224 52 T CA -0.544 61.520 62.100 -0.060 0.000 1.012 52 T CB 2.842 71.661 68.868 -0.082 0.000 1.221 52 T HN 0.515 nan 8.240 nan 0.000 0.499 53 D N -0.402 119.947 120.400 -0.086 0.000 2.725 53 D HA 0.317 4.957 4.640 -0.001 0.000 0.292 53 D C -0.061 176.186 176.300 -0.088 0.000 1.288 53 D CA -1.045 52.901 54.000 -0.091 0.000 0.784 53 D CB -0.133 40.658 40.800 -0.014 0.000 1.308 53 D HN 0.349 nan 8.370 nan 0.000 0.429 54 F N 0.030 119.973 119.950 -0.012 0.000 2.216 54 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 54 F C 2.432 178.226 175.800 -0.010 0.000 1.085 54 F CA 0.945 58.944 58.000 -0.003 0.000 1.326 54 F CB 0.042 39.036 39.000 -0.010 0.000 1.027 54 F HN 0.113 nan 8.300 nan 0.000 0.497 55 R N -0.420 120.172 120.500 0.152 0.000 2.075 55 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 55 R C 2.153 178.488 176.300 0.058 0.000 1.126 55 R CA 1.467 57.614 56.100 0.079 0.000 0.963 55 R CB -0.378 29.946 30.300 0.040 0.000 0.858 55 R HN 0.317 nan 8.270 nan 0.000 0.435 56 M N 0.081 119.704 119.600 0.039 0.000 2.229 56 M HA -0.072 4.408 4.480 -0.001 0.000 0.264 56 M C 2.451 178.769 176.300 0.029 0.000 1.063 56 M CA 1.375 56.689 55.300 0.023 0.000 1.114 56 M CB -0.227 32.374 32.600 0.003 0.000 1.387 56 M HN 0.225 nan 8.290 nan 0.000 0.420 57 A N 0.234 123.074 122.820 0.033 0.000 1.940 57 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 57 A C 1.785 179.417 177.584 0.080 0.000 1.176 57 A CA 1.903 53.965 52.037 0.042 0.000 0.631 57 A CB -0.726 18.296 19.000 0.035 0.000 0.814 57 A HN 0.461 nan 8.150 nan 0.000 0.446 58 V N -4.894 115.077 119.914 0.095 0.000 3.214 58 V HA 0.342 4.461 4.120 -0.001 0.000 0.330 58 V C 0.274 176.409 176.094 0.069 0.000 1.403 58 V CA -0.023 62.333 62.300 0.093 0.000 1.143 58 V CB -1.028 30.856 31.823 0.101 0.000 1.098 58 V HN 0.436 nan 8.190 nan 0.000 0.463 59 K N 1.089 121.523 120.400 0.055 0.000 3.311 59 K HA -0.197 4.122 4.320 -0.001 0.000 0.270 59 K C 0.632 177.255 176.600 0.039 0.000 0.927 59 K CA 0.561 56.874 56.287 0.042 0.000 0.706 59 K CB -1.498 31.027 32.500 0.042 0.000 1.418 59 K HN 0.997 nan 8.250 nan 0.000 0.459 60 A N 1.492 124.332 122.820 0.033 0.000 2.462 60 A HA 0.120 4.440 4.320 -0.001 0.000 0.243 60 A C 0.640 178.235 177.584 0.018 0.000 1.076 60 A CA 0.022 52.071 52.037 0.020 0.000 0.773 60 A CB 0.374 19.375 19.000 0.001 0.000 1.010 60 A HN 0.283 nan 8.150 nan 0.000 0.493 61 E N 0.872 121.083 120.200 0.019 0.000 2.250 61 E HA 0.150 4.499 4.350 -0.001 0.000 0.265 61 E C 0.556 177.166 176.600 0.016 0.000 1.033 61 E CA -0.719 55.693 56.400 0.020 0.000 0.888 61 E CB 0.564 30.279 29.700 0.027 0.000 1.151 61 E HN 0.691 nan 8.360 nan 0.000 0.412 62 E N 1.180 121.391 120.200 0.018 0.000 2.160 62 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 62 E C 1.129 177.742 176.600 0.022 0.000 0.991 62 E CA 0.985 57.396 56.400 0.018 0.000 0.810 62 E CB -0.133 29.578 29.700 0.019 0.000 0.742 62 E HN 0.452 nan 8.360 nan 0.000 0.466 63 N N 0.963 119.680 118.700 0.029 0.000 2.383 63 N HA -0.044 4.696 4.740 -0.001 0.000 0.192 63 N C 0.007 175.545 175.510 0.046 0.000 1.141 63 N CA 0.191 53.266 53.050 0.041 0.000 0.851 63 N CB 0.247 38.761 38.487 0.045 0.000 0.976 63 N HN 0.152 nan 8.380 nan 0.000 0.465 64 E N -0.035 120.177 120.200 0.021 0.000 2.263 64 E HA 0.351 4.700 4.350 -0.001 0.000 0.264 64 E C -0.628 175.928 176.600 -0.073 0.000 0.923 64 E CA -0.727 55.670 56.400 -0.005 0.000 0.802 64 E CB 1.628 31.324 29.700 -0.007 0.000 1.228 64 E HN 0.100 nan 8.360 nan 0.000 0.417 65 E N 0.569 120.650 120.200 -0.199 0.000 2.339 65 E HA 0.419 4.769 4.350 -0.001 0.000 0.262 65 E C -0.932 175.354 176.600 -0.524 0.000 0.934 65 E CA -0.886 55.270 56.400 -0.407 0.000 0.802 65 E CB 2.261 31.530 29.700 -0.718 0.000 1.275 65 E HN 0.136 nan 8.360 nan 0.000 0.427 66 V N 1.301 120.907 119.914 -0.513 0.000 2.481 66 V HA 0.279 4.399 4.120 -0.001 0.000 0.286 66 V C 0.007 175.765 176.094 -0.560 0.000 1.042 66 V CA -0.688 61.372 62.300 -0.400 0.000 0.928 66 V CB 1.617 33.303 31.823 -0.228 0.000 0.986 66 V HN 0.331 nan 8.190 nan 0.000 0.462 67 V N 5.132 124.782 119.914 -0.441 0.000 2.459 67 V HA 0.449 4.568 4.120 -0.001 0.000 0.295 67 V C -0.674 175.359 176.094 -0.100 0.000 1.029 67 V CA -0.536 61.566 62.300 -0.330 0.000 0.874 67 V CB 1.622 33.184 31.823 -0.434 0.000 0.985 67 V HN 0.715 nan 8.190 nan 0.000 0.438 68 F N 3.971 123.813 119.950 -0.180 0.000 2.402 68 F HA 0.718 5.244 4.527 -0.001 0.000 0.355 68 F C 0.205 176.057 175.800 0.087 0.000 1.123 68 F CA 0.240 58.198 58.000 -0.070 0.000 1.021 68 F CB 1.382 40.270 39.000 -0.188 0.000 1.160 68 F HN 0.475 nan 8.300 nan 0.000 0.451 69 S N 4.819 120.415 115.700 -0.174 0.000 2.569 69 S HA 0.695 5.165 4.470 -0.001 0.000 0.280 69 S C -1.767 172.902 174.600 0.115 0.000 1.111 69 S CA -0.639 57.524 58.200 -0.062 0.000 0.887 69 S CB 1.712 64.861 63.200 -0.085 0.000 1.095 69 S HN 0.743 nan 8.310 nan 0.000 0.476 70 W N 0.799 122.060 121.300 -0.064 0.000 3.074 70 W HA 0.832 5.492 4.660 -0.001 0.000 0.332 70 W C -2.558 173.950 176.519 -0.019 0.000 1.253 70 W CA -0.945 56.416 57.345 0.027 0.000 1.180 70 W CB 0.353 29.762 29.460 -0.085 0.000 1.445 70 W HN 0.513 nan 8.180 nan 0.000 0.573 71 I N 2.217 122.922 120.570 0.225 0.000 2.499 71 I HA 0.255 4.425 4.170 -0.001 0.000 0.288 71 I C -0.498 175.609 176.117 -0.017 0.000 1.048 71 I CA -1.093 60.150 61.300 -0.095 0.000 1.062 71 I CB 2.006 39.845 38.000 -0.268 0.000 1.238 71 I HN 0.476 nan 8.210 nan 0.000 0.426 72 E N 5.402 125.537 120.200 -0.108 0.000 2.216 72 E HA 0.531 4.881 4.350 -0.001 0.000 0.279 72 E C -1.654 174.794 176.600 -0.252 0.000 0.997 72 E CA -0.565 55.831 56.400 -0.007 0.000 0.817 72 E CB 1.896 31.669 29.700 0.121 0.000 1.096 72 E HN 0.335 nan 8.360 nan 0.000 0.393 73 Y N 0.778 121.198 120.300 0.201 0.000 2.576 73 Y HA 0.227 4.777 4.550 -0.001 0.000 0.346 73 Y C -1.813 174.173 175.900 0.143 0.000 1.018 73 Y CA -2.333 55.873 58.100 0.176 0.000 1.050 73 Y CB 1.400 39.984 38.460 0.206 0.000 1.280 73 Y HN 0.378 nan 8.280 nan 0.000 0.474 74 P HA -0.056 nan 4.420 nan 0.000 0.218 74 P C -0.419 176.963 177.300 0.136 0.000 1.149 74 P CA 1.394 64.586 63.100 0.154 0.000 0.817 74 P CB 0.382 32.147 31.700 0.109 0.000 0.785 75 S N -3.717 112.072 115.700 0.148 0.000 2.611 75 S HA 0.330 4.800 4.470 -0.001 0.000 0.268 75 S C 0.594 175.096 174.600 -0.164 0.000 1.156 75 S CA -0.903 57.325 58.200 0.046 0.000 0.817 75 S CB 1.341 64.529 63.200 -0.020 0.000 1.122 75 S HN -0.158 nan 8.310 nan 0.000 0.466 76 K N 0.494 120.635 120.400 -0.433 0.000 2.103 76 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 76 K C 1.850 178.138 176.600 -0.520 0.000 1.048 76 K CA 2.047 57.750 56.287 -0.974 0.000 0.930 76 K CB -0.328 31.697 32.500 -0.793 0.000 0.716 76 K HN 0.690 nan 8.250 nan 0.000 0.444 77 E N -0.007 120.024 120.200 -0.282 0.000 2.077 77 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 77 E C 1.695 178.188 176.600 -0.177 0.000 0.989 77 E CA 1.446 57.732 56.400 -0.190 0.000 0.800 77 E CB 0.042 29.674 29.700 -0.113 0.000 0.746 77 E HN 0.134 nan 8.360 nan 0.000 0.452 78 V N 1.440 121.266 119.914 -0.146 0.000 2.358 78 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 78 V C 2.633 178.543 176.094 -0.306 0.000 1.047 78 V CA 1.964 64.205 62.300 -0.099 0.000 1.035 78 V CB -0.760 31.099 31.823 0.061 0.000 0.658 78 V HN 0.324 nan 8.190 nan 0.000 0.452 79 R N 0.513 120.654 120.500 -0.599 0.000 2.096 79 R HA -0.230 4.109 4.340 -0.001 0.000 0.240 79 R C 1.941 177.952 176.300 -0.482 0.000 1.139 79 R CA 2.446 57.912 56.100 -1.056 0.000 0.952 79 R CB -0.757 29.084 30.300 -0.764 0.000 0.854 79 R HN 0.493 nan 8.270 nan 0.000 0.436 80 D N 0.202 120.402 120.400 -0.334 0.000 2.117 80 D HA -0.090 4.550 4.640 -0.001 0.000 0.197 80 D C 1.787 178.008 176.300 -0.133 0.000 0.987 80 D CA 1.605 55.494 54.000 -0.186 0.000 0.829 80 D CB -0.320 40.377 40.800 -0.172 0.000 0.961 80 D HN 0.379 nan 8.370 nan 0.000 0.460 81 A N 1.006 123.743 122.820 -0.138 0.000 1.902 81 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 81 A C 2.304 179.830 177.584 -0.098 0.000 1.181 81 A CA 2.291 54.266 52.037 -0.104 0.000 0.623 81 A CB -0.697 18.256 19.000 -0.077 0.000 0.818 81 A HN 0.240 nan 8.150 nan 0.000 0.443 82 A N 0.135 122.932 122.820 -0.038 0.000 1.898 82 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 82 A C 1.932 179.597 177.584 0.136 0.000 1.181 82 A CA 1.733 53.852 52.037 0.137 0.000 0.620 82 A CB -0.577 18.654 19.000 0.385 0.000 0.819 82 A HN 0.532 nan 8.150 nan 0.000 0.442 83 N N -0.454 118.313 118.700 0.112 0.000 2.188 83 N HA -0.158 4.582 4.740 -0.001 0.000 0.184 83 N C 1.883 177.407 175.510 0.024 0.000 1.018 83 N CA 1.445 54.583 53.050 0.147 0.000 0.858 83 N CB -0.426 38.149 38.487 0.146 0.000 0.989 83 N HN 0.783 nan 8.380 nan 0.000 0.426 84 Q N 1.190 120.963 119.800 -0.044 0.000 2.119 84 Q HA -0.078 4.262 4.340 -0.001 0.000 0.201 84 Q C 1.523 177.436 176.000 -0.144 0.000 0.972 84 Q CA 1.231 56.986 55.803 -0.079 0.000 0.847 84 Q CB 0.123 28.809 28.738 -0.086 0.000 0.903 84 Q HN 0.227 nan 8.270 nan 0.000 0.433 85 K N -0.221 120.022 120.400 -0.263 0.000 2.063 85 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 85 K C 2.175 178.563 176.600 -0.353 0.000 1.048 85 K CA 1.594 57.584 56.287 -0.495 0.000 0.928 85 K CB -0.055 31.760 32.500 -1.140 0.000 0.713 85 K HN 0.269 nan 8.250 nan 0.000 0.442 86 M N 0.077 119.574 119.600 -0.172 0.000 2.149 86 M HA -0.130 4.350 4.480 -0.001 0.000 0.261 86 M C 1.983 178.273 176.300 -0.017 0.000 1.064 86 M CA 1.522 56.817 55.300 -0.007 0.000 1.102 86 M CB -0.517 32.111 32.600 0.047 0.000 1.369 86 M HN 0.201 nan 8.290 nan 0.000 0.408 87 M N -1.406 118.176 119.600 -0.032 0.000 2.388 87 M HA 0.002 4.481 4.480 -0.001 0.000 0.265 87 M C 1.968 178.246 176.300 -0.036 0.000 1.088 87 M CA 1.041 56.328 55.300 -0.021 0.000 1.134 87 M CB -0.948 31.642 32.600 -0.017 0.000 1.384 87 M HN 0.152 nan 8.290 nan 0.000 0.447 88 S N -0.322 115.339 115.700 -0.064 0.000 2.475 88 S HA -0.020 4.449 4.470 -0.001 0.000 0.224 88 S C 1.388 175.955 174.600 -0.055 0.000 1.042 88 S CA 0.748 58.910 58.200 -0.062 0.000 0.935 88 S CB 0.337 63.488 63.200 -0.082 0.000 0.801 88 S HN 0.477 nan 8.310 nan 0.000 0.509 89 D N 1.059 121.420 120.400 -0.065 0.000 3.105 89 D HA 0.121 4.760 4.640 -0.001 0.000 0.291 89 D C -0.839 175.460 176.300 -0.001 0.000 1.218 89 D CA -0.034 53.937 54.000 -0.047 0.000 1.029 89 D CB -0.419 40.322 40.800 -0.099 0.000 1.207 89 D HN 0.232 nan 8.370 nan 0.000 0.437 90 P HA 0.341 nan 4.420 nan 0.000 0.275 90 P C -0.269 177.046 177.300 0.025 0.000 1.290 90 P CA 0.159 63.297 63.100 0.064 0.000 0.746 90 P CB 0.366 32.151 31.700 0.141 0.000 1.708 101 F N -2.283 117.766 119.950 0.166 0.000 2.713 101 F HA 0.568 5.095 4.527 -0.001 0.000 0.311 101 F C -1.471 174.395 175.800 0.110 0.000 1.141 101 F CA -1.082 57.008 58.000 0.150 0.000 0.939 101 F CB 0.976 40.105 39.000 0.215 0.000 1.325 101 F HN -0.262 nan 8.300 nan 0.000 0.453 102 D N 1.406 121.940 120.400 0.223 0.000 2.422 102 D HA 0.223 4.862 4.640 -0.001 0.000 0.227 102 D C 1.200 177.606 176.300 0.177 0.000 1.190 102 D CA 0.418 54.480 54.000 0.104 0.000 0.905 102 D CB 1.572 42.440 40.800 0.113 0.000 1.034 102 D HN 0.906 nan 8.370 nan 0.000 0.507 103 G N 3.916 112.729 108.800 0.021 0.000 2.470 103 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.220 103 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.220 103 G C 1.378 176.381 174.900 0.172 0.000 1.121 103 G CA 0.730 45.909 45.100 0.132 0.000 0.766 103 G HN 0.511 nan 8.290 nan 0.000 0.553 104 K N 0.187 120.655 120.400 0.115 0.000 2.137 104 K HA 0.106 4.425 4.320 -0.001 0.000 0.202 104 K C 2.444 179.116 176.600 0.121 0.000 1.052 104 K CA 0.194 56.543 56.287 0.103 0.000 0.961 104 K CB -0.146 32.394 32.500 0.067 0.000 0.741 104 K HN 0.161 nan 8.250 nan 0.000 0.452 105 R N 0.394 120.973 120.500 0.131 0.000 2.193 105 R HA 0.062 4.402 4.340 -0.001 0.000 0.213 105 R C 1.147 177.544 176.300 0.161 0.000 1.055 105 R CA 0.078 56.255 56.100 0.128 0.000 0.995 105 R CB -0.166 30.201 30.300 0.111 0.000 0.893 105 R HN 0.315 nan 8.270 nan 0.000 0.459 106 M N 2.657 122.390 119.600 0.222 0.000 2.235 106 M HA -0.015 4.464 4.480 -0.001 0.000 0.336 106 M C -0.166 176.266 176.300 0.219 0.000 1.146 106 M CA 0.994 56.444 55.300 0.250 0.000 1.018 106 M CB 0.232 33.048 32.600 0.360 0.000 1.694 106 M HN 0.082 nan 8.290 nan 0.000 0.451 107 I N 3.546 124.243 120.570 0.212 0.000 2.493 107 I HA 0.648 4.818 4.170 -0.001 0.000 0.298 107 I C -1.674 174.572 176.117 0.215 0.000 0.998 107 I CA -0.948 60.466 61.300 0.189 0.000 1.137 107 I CB 1.876 39.963 38.000 0.145 0.000 1.310 107 I HN 0.769 nan 8.210 nan 0.000 0.445 108 Y N 3.579 123.884 120.300 0.009 0.000 2.544 108 Y HA 0.820 5.369 4.550 -0.001 0.000 0.342 108 Y C -0.728 175.108 175.900 -0.107 0.000 1.062 108 Y CA -0.451 57.562 58.100 -0.144 0.000 1.023 108 Y CB 2.241 40.593 38.460 -0.181 0.000 1.308 108 Y HN 1.027 nan 8.280 nan 0.000 0.457 109 G N 1.204 109.276 108.800 -1.212 0.000 2.579 109 G HA2 0.486 4.446 3.960 -0.001 0.000 0.292 109 G HA3 0.486 4.446 3.960 -0.001 0.000 0.292 109 G C -1.491 172.785 174.900 -1.040 0.000 1.484 109 G CA -0.326 44.118 45.100 -1.093 0.000 0.813 109 G HN 1.044 nan 8.290 nan 0.000 0.515 110 G N -0.944 107.366 108.800 -0.816 0.000 2.348 110 G HA2 0.689 4.649 3.960 -0.001 0.000 0.312 110 G HA3 0.689 4.649 3.960 -0.001 0.000 0.312 110 G C -1.149 173.264 174.900 -0.812 0.000 1.126 110 G CA -0.497 44.337 45.100 -0.443 0.000 0.865 110 G HN 0.447 nan 8.290 nan 0.000 0.474 111 F N -0.100 119.417 119.950 -0.722 0.000 2.588 111 F HA 0.381 4.907 4.527 -0.001 0.000 0.310 111 F C 0.174 175.508 175.800 -0.776 0.000 1.082 111 F CA -1.022 56.640 58.000 -0.564 0.000 0.929 111 F CB 2.475 41.258 39.000 -0.362 0.000 1.254 111 F HN 0.219 nan 8.300 nan 0.000 0.455 112 E N 1.368 121.428 120.200 -0.233 0.000 2.174 112 E HA 0.239 4.588 4.350 -0.001 0.000 0.282 112 E C -0.550 176.009 176.600 -0.069 0.000 0.992 112 E CA -0.353 55.964 56.400 -0.138 0.000 0.803 112 E CB 1.850 31.557 29.700 0.010 0.000 1.090 112 E HN 0.619 nan 8.360 nan 0.000 0.396 113 S N 2.599 118.262 115.700 -0.062 0.000 2.549 113 S HA 0.133 4.602 4.470 -0.001 0.000 0.283 113 S C 1.107 175.688 174.600 -0.033 0.000 1.320 113 S CA -0.415 57.750 58.200 -0.057 0.000 1.058 113 S CB 0.189 63.353 63.200 -0.059 0.000 0.882 113 S HN 0.614 nan 8.310 nan 0.000 0.498 114 I N -0.497 120.054 120.570 -0.033 0.000 4.323 114 I HA 0.496 4.666 4.170 -0.001 0.000 0.328 114 I C -0.541 175.571 176.117 -0.008 0.000 1.310 114 I CA -0.284 61.008 61.300 -0.014 0.000 1.186 114 I CB 0.300 38.295 38.000 -0.008 0.000 1.130 114 I HN 0.386 nan 8.210 nan 0.000 0.411 115 I N 2.249 122.805 120.570 -0.023 0.000 2.533 115 I HA 0.487 4.657 4.170 -0.001 0.000 0.290 115 I C -1.597 174.505 176.117 -0.025 0.000 1.056 115 I CA -0.051 61.241 61.300 -0.014 0.000 1.057 115 I CB 1.819 39.806 38.000 -0.022 0.000 1.240 115 I HN 0.064 nan 8.210 nan 0.000 0.423 116 D N 5.785 126.183 120.400 -0.003 0.000 2.337 116 D HA 0.325 4.965 4.640 -0.001 0.000 0.238 116 D C -0.677 175.635 176.300 0.019 0.000 1.331 116 D CA -0.049 53.946 54.000 -0.007 0.000 0.967 116 D CB 1.320 42.113 40.800 -0.011 0.000 1.382 116 D HN 0.378 nan 8.370 nan 0.000 0.549 117 E N 0.000 120.206 120.200 0.011 0.000 2.725 117 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 117 E CA 0.000 56.413 56.400 0.022 0.000 0.976 117 E CB 0.000 29.709 29.700 0.016 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440