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 1qjb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKXX XXEKKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAS QAESKVFYLK MKGDYYRYLA EVAAGDDKKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM QPTHPIRLGL ALNFSVFYYE ILNSPEKACS LAKTAFDEAI DATA SEQUENCE AELDTLSEES YKDSTLIMQL LRDNLTLWTS DT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 D N 0.856 121.248 120.400 -0.013 0.000 2.432 2 D HA 0.285 4.923 4.640 -0.002 0.000 0.258 2 D C 0.409 176.700 176.300 -0.016 0.000 1.146 2 D CA -0.421 53.571 54.000 -0.014 0.000 1.015 2 D CB 1.368 42.162 40.800 -0.011 0.000 1.107 2 D HN 0.593 nan 8.370 nan 0.000 0.529 3 K N 0.386 120.776 120.400 -0.017 0.000 1.978 3 K HA -0.176 4.143 4.320 -0.002 0.000 0.214 3 K C 1.358 177.949 176.600 -0.016 0.000 1.049 3 K CA 1.295 57.571 56.287 -0.020 0.000 0.939 3 K CB -0.019 32.469 32.500 -0.019 0.000 0.721 3 K HN 0.236 nan 8.250 nan 0.000 0.441 4 N N 1.150 119.842 118.700 -0.012 0.000 2.137 4 N HA -0.194 4.544 4.740 -0.002 0.000 0.190 4 N C 1.642 177.145 175.510 -0.011 0.000 1.017 4 N CA 1.368 54.412 53.050 -0.011 0.000 0.859 4 N CB -0.200 38.282 38.487 -0.009 0.000 1.002 4 N HN 0.408 nan 8.380 nan 0.000 0.428 5 E N 0.514 120.706 120.200 -0.012 0.000 2.106 5 E HA -0.045 4.303 4.350 -0.002 0.000 0.192 5 E C 2.079 178.670 176.600 -0.015 0.000 0.984 5 E CA 0.429 56.821 56.400 -0.013 0.000 0.806 5 E CB -0.021 29.672 29.700 -0.013 0.000 0.750 5 E HN 0.312 nan 8.360 nan 0.000 0.458 6 L N 0.294 121.507 121.223 -0.017 0.000 2.083 6 L HA -0.166 4.172 4.340 -0.002 0.000 0.209 6 L C 2.406 179.266 176.870 -0.017 0.000 1.083 6 L CA 0.593 55.421 54.840 -0.020 0.000 0.752 6 L CB -0.235 41.810 42.059 -0.024 0.000 0.899 6 L HN 0.037 nan 8.230 nan 0.000 0.433 7 V N -0.733 119.173 119.914 -0.014 0.000 2.379 7 V HA -0.265 3.853 4.120 -0.002 0.000 0.245 7 V C 2.455 178.543 176.094 -0.009 0.000 1.044 7 V CA 1.551 63.846 62.300 -0.009 0.000 1.036 7 V CB -0.405 31.414 31.823 -0.007 0.000 0.664 7 V HN 0.488 nan 8.190 nan 0.000 0.453 8 Q N 0.204 119.997 119.800 -0.011 0.000 2.084 8 Q HA -0.280 4.059 4.340 -0.002 0.000 0.202 8 Q C 2.405 178.395 176.000 -0.016 0.000 0.978 8 Q CA 2.082 57.878 55.803 -0.012 0.000 0.844 8 Q CB -0.092 28.639 28.738 -0.012 0.000 0.898 8 Q HN 0.601 nan 8.270 nan 0.000 0.426 9 K N -0.284 120.105 120.400 -0.019 0.000 2.057 9 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 9 K C 1.954 178.536 176.600 -0.030 0.000 1.049 9 K CA 1.137 57.409 56.287 -0.025 0.000 0.931 9 K CB -0.171 32.313 32.500 -0.026 0.000 0.714 9 K HN 0.216 nan 8.250 nan 0.000 0.440 10 A N 1.463 124.268 122.820 -0.024 0.000 1.908 10 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 10 A C 1.863 179.435 177.584 -0.020 0.000 1.181 10 A CA 1.822 53.846 52.037 -0.022 0.000 0.627 10 A CB -0.360 18.635 19.000 -0.008 0.000 0.818 10 A HN 0.332 nan 8.150 nan 0.000 0.445 11 K N -0.601 119.791 120.400 -0.013 0.000 2.103 11 K HA 0.067 4.385 4.320 -0.002 0.000 0.204 11 K C 1.895 178.479 176.600 -0.026 0.000 1.052 11 K CA 0.988 57.269 56.287 -0.010 0.000 0.945 11 K CB -0.305 32.192 32.500 -0.005 0.000 0.722 11 K HN 0.439 nan 8.250 nan 0.000 0.443 12 L N 0.712 121.915 121.223 -0.033 0.000 2.017 12 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 12 L C 2.566 179.394 176.870 -0.071 0.000 1.073 12 L CA 1.202 56.016 54.840 -0.043 0.000 0.745 12 L CB -0.495 41.541 42.059 -0.038 0.000 0.894 12 L HN 0.226 nan 8.230 nan 0.000 0.432 13 A N -0.399 122.371 122.820 -0.084 0.000 1.908 13 A HA -0.301 4.018 4.320 -0.002 0.000 0.218 13 A C 2.185 179.639 177.584 -0.218 0.000 1.181 13 A CA 2.028 53.984 52.037 -0.135 0.000 0.627 13 A CB -0.610 18.320 19.000 -0.116 0.000 0.818 13 A HN 0.523 nan 8.150 nan 0.000 0.445 14 E N -0.331 119.779 120.200 -0.151 0.000 2.058 14 E HA -0.298 4.051 4.350 -0.002 0.000 0.194 14 E C 2.172 178.682 176.600 -0.151 0.000 0.997 14 E CA 1.675 57.983 56.400 -0.154 0.000 0.801 14 E CB -0.214 29.493 29.700 0.012 0.000 0.746 14 E HN 0.764 nan 8.360 nan 0.000 0.450 15 Q N -0.383 119.366 119.800 -0.084 0.000 2.135 15 Q HA -0.130 4.209 4.340 -0.002 0.000 0.204 15 Q C 1.985 177.932 176.000 -0.089 0.000 0.981 15 Q CA 1.390 57.158 55.803 -0.059 0.000 0.856 15 Q CB -0.112 28.603 28.738 -0.038 0.000 0.902 15 Q HN 0.345 nan 8.270 nan 0.000 0.425 16 A N 0.605 123.349 122.820 -0.127 0.000 2.235 16 A HA -0.061 4.257 4.320 -0.002 0.000 0.208 16 A C 0.028 177.499 177.584 -0.189 0.000 1.172 16 A CA 0.322 52.283 52.037 -0.127 0.000 0.786 16 A CB -0.164 18.767 19.000 -0.115 0.000 0.804 16 A HN 0.425 nan 8.150 nan 0.000 0.479 17 E N -1.077 118.926 120.200 -0.329 0.000 2.360 17 E HA -0.214 4.135 4.350 -0.002 0.000 0.238 17 E C -0.335 175.930 176.600 -0.558 0.000 1.186 17 E CA 0.464 56.525 56.400 -0.565 0.000 0.719 17 E CB -1.413 28.199 29.700 -0.146 0.000 1.236 17 E HN 0.671 nan 8.360 nan 0.000 0.386 18 R N 0.685 120.866 120.500 -0.532 0.000 3.050 18 R HA 0.182 4.520 4.340 -0.002 0.000 0.275 18 R C 0.142 176.270 176.300 -0.286 0.000 1.373 18 R CA -0.319 55.608 56.100 -0.288 0.000 1.612 18 R CB 0.206 30.405 30.300 -0.168 0.000 1.218 18 R HN 0.191 nan 8.270 nan 0.000 0.621 19 Y N 0.278 120.556 120.300 -0.036 0.000 2.352 19 Y HA -0.203 4.345 4.550 -0.002 0.000 0.292 19 Y C 1.706 177.550 175.900 -0.093 0.000 1.136 19 Y CA 1.007 59.072 58.100 -0.058 0.000 1.227 19 Y CB 0.093 38.527 38.460 -0.043 0.000 0.991 19 Y HN 0.356 nan 8.280 nan 0.000 0.545 20 D N 0.220 120.644 120.400 0.039 0.000 2.084 20 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 20 D C 1.550 177.817 176.300 -0.055 0.000 0.990 20 D CA 1.614 55.602 54.000 -0.020 0.000 0.826 20 D CB -0.334 40.463 40.800 -0.005 0.000 0.971 20 D HN 0.334 nan 8.370 nan 0.000 0.453 21 D N 0.399 120.766 120.400 -0.054 0.000 2.123 21 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 21 D C 2.059 178.319 176.300 -0.067 0.000 0.992 21 D CA 0.451 54.415 54.000 -0.059 0.000 0.833 21 D CB -0.347 40.414 40.800 -0.065 0.000 0.954 21 D HN 0.199 nan 8.370 nan 0.000 0.455 22 M N 0.461 120.017 119.600 -0.072 0.000 2.065 22 M HA -0.209 4.270 4.480 -0.002 0.000 0.259 22 M C 2.032 178.281 176.300 -0.084 0.000 1.069 22 M CA 1.884 57.151 55.300 -0.055 0.000 1.110 22 M CB 0.020 32.611 32.600 -0.014 0.000 1.328 22 M HN 0.026 nan 8.290 nan 0.000 0.405 23 A N -0.006 122.712 122.820 -0.169 0.000 1.930 23 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 23 A C 2.270 179.736 177.584 -0.197 0.000 1.175 23 A CA 1.751 53.565 52.037 -0.372 0.000 0.627 23 A CB -1.069 17.441 19.000 -0.818 0.000 0.815 23 A HN 0.665 nan 8.150 nan 0.000 0.443 24 A N -0.834 121.917 122.820 -0.116 0.000 1.902 24 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 24 A C 2.298 179.861 177.584 -0.036 0.000 1.181 24 A CA 1.727 53.734 52.037 -0.050 0.000 0.623 24 A CB -1.291 17.688 19.000 -0.036 0.000 0.818 24 A HN 0.603 nan 8.150 nan 0.000 0.443 25 C N -0.959 118.317 119.300 -0.041 0.000 2.429 25 C HA -0.103 4.355 4.460 -0.002 0.000 0.277 25 C C 2.824 177.800 174.990 -0.023 0.000 1.262 25 C CA 1.326 60.325 59.018 -0.031 0.000 1.733 25 C CB -0.995 26.727 27.740 -0.030 0.000 2.010 25 C HN 0.570 nan 8.230 nan 0.000 0.483 26 M N 0.782 120.374 119.600 -0.013 0.000 2.319 26 M HA -0.043 4.435 4.480 -0.002 0.000 0.265 26 M C 2.058 178.372 176.300 0.024 0.000 1.068 26 M CA 1.216 56.526 55.300 0.017 0.000 1.118 26 M CB -1.341 31.291 32.600 0.054 0.000 1.395 26 M HN 0.466 nan 8.290 nan 0.000 0.435 27 K N 0.408 120.833 120.400 0.042 0.000 2.002 27 K HA -0.099 4.220 4.320 -0.002 0.000 0.209 27 K C 2.028 178.583 176.600 -0.074 0.000 1.048 27 K CA 1.879 58.185 56.287 0.033 0.000 0.930 27 K CB 0.098 32.649 32.500 0.084 0.000 0.714 27 K HN 0.168 nan 8.250 nan 0.000 0.438 28 S N 0.523 116.187 115.700 -0.060 0.000 2.383 28 S HA -0.134 4.334 4.470 -0.002 0.000 0.229 28 S C 1.981 176.516 174.600 -0.109 0.000 1.030 28 S CA 1.374 59.523 58.200 -0.085 0.000 1.002 28 S CB -0.301 62.868 63.200 -0.052 0.000 0.829 28 S HN 0.142 nan 8.310 nan 0.000 0.467 29 V N 1.853 121.716 119.914 -0.084 0.000 2.255 29 V HA -0.220 3.899 4.120 -0.002 0.000 0.247 29 V C 2.589 178.595 176.094 -0.146 0.000 1.051 29 V CA 2.237 64.487 62.300 -0.084 0.000 1.018 29 V CB -1.423 30.372 31.823 -0.047 0.000 0.641 29 V HN 0.508 nan 8.190 nan 0.000 0.445 30 T N -0.404 114.041 114.554 -0.183 0.000 2.720 30 T HA -0.238 4.111 4.350 -0.002 0.000 0.268 30 T C 1.752 176.044 174.700 -0.680 0.000 1.037 30 T CA 1.792 63.704 62.100 -0.314 0.000 1.144 30 T CB -0.312 68.397 68.868 -0.264 0.000 0.864 30 T HN 0.596 nan 8.240 nan 0.000 0.444 31 E N 0.779 120.532 120.200 -0.745 0.000 2.338 31 E HA -0.093 4.255 4.350 -0.002 0.000 0.197 31 E C 2.358 178.688 176.600 -0.449 0.000 1.007 31 E CA 0.472 56.286 56.400 -0.976 0.000 0.849 31 E CB -0.069 29.361 29.700 -0.450 0.000 0.774 31 E HN 0.579 nan 8.360 nan 0.000 0.506 32 Q N -0.685 118.959 119.800 -0.260 0.000 2.226 32 Q HA -0.096 4.243 4.340 -0.002 0.000 0.204 32 Q C 1.440 177.417 176.000 -0.038 0.000 0.975 32 Q CA 0.941 56.683 55.803 -0.102 0.000 0.866 32 Q CB 0.172 28.866 28.738 -0.075 0.000 0.915 32 Q HN 0.458 nan 8.270 nan 0.000 0.440 33 G N 0.004 108.764 108.800 -0.068 0.000 2.175 33 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.244 33 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.244 33 G C 0.132 175.078 174.900 0.077 0.000 0.982 33 G CA 0.021 45.191 45.100 0.118 0.000 0.641 33 G HN 0.556 nan 8.290 nan 0.000 0.527 34 A N 0.150 122.983 122.820 0.021 0.000 2.316 34 A HA 0.673 4.992 4.320 -0.002 0.000 0.284 34 A C 0.488 178.088 177.584 0.027 0.000 1.115 34 A CA -0.094 51.958 52.037 0.025 0.000 0.812 34 A CB 0.456 19.463 19.000 0.011 0.000 1.064 34 A HN 0.430 nan 8.150 nan 0.000 0.489 35 E N 0.574 120.799 120.200 0.040 0.000 2.481 35 E HA 0.090 4.439 4.350 -0.002 0.000 0.263 35 E C -0.603 176.026 176.600 0.048 0.000 0.992 35 E CA 0.346 56.782 56.400 0.059 0.000 0.938 35 E CB 0.294 30.031 29.700 0.063 0.000 0.933 35 E HN 0.499 nan 8.360 nan 0.000 0.453 36 L N 2.473 123.742 121.223 0.075 0.000 2.375 36 L HA 0.144 4.483 4.340 -0.002 0.000 0.271 36 L C 0.878 177.755 176.870 0.012 0.000 1.107 36 L CA -0.534 54.333 54.840 0.046 0.000 0.806 36 L CB 1.200 43.310 42.059 0.085 0.000 1.146 36 L HN 0.594 nan 8.230 nan 0.000 0.447 37 S N 0.667 116.359 115.700 -0.012 0.000 2.626 37 S HA 0.014 4.483 4.470 -0.002 0.000 0.257 37 S C 0.922 175.474 174.600 -0.080 0.000 1.288 37 S CA -0.489 57.690 58.200 -0.034 0.000 0.980 37 S CB 0.701 63.886 63.200 -0.026 0.000 0.975 37 S HN 0.748 nan 8.310 nan 0.000 0.577 38 N N 0.987 119.632 118.700 -0.091 0.000 2.069 38 N HA -0.238 4.500 4.740 -0.002 0.000 0.191 38 N C 1.837 177.280 175.510 -0.111 0.000 1.031 38 N CA 1.845 54.817 53.050 -0.131 0.000 0.852 38 N CB -0.323 38.118 38.487 -0.077 0.000 1.018 38 N HN 0.892 nan 8.380 nan 0.000 0.423 39 E N 0.660 120.826 120.200 -0.058 0.000 2.110 39 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 39 E C 1.396 177.983 176.600 -0.022 0.000 0.988 39 E CA 1.178 57.560 56.400 -0.030 0.000 0.804 39 E CB -0.044 29.647 29.700 -0.015 0.000 0.745 39 E HN 0.476 nan 8.360 nan 0.000 0.458 40 E N 0.112 120.295 120.200 -0.028 0.000 2.208 40 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 40 E C 2.286 178.884 176.600 -0.003 0.000 0.988 40 E CA 0.424 56.820 56.400 -0.006 0.000 0.828 40 E CB 0.017 29.716 29.700 -0.002 0.000 0.763 40 E HN 0.208 nan 8.360 nan 0.000 0.478 41 R N 0.713 121.158 120.500 -0.093 0.000 2.075 41 R HA -0.046 4.293 4.340 -0.002 0.000 0.232 41 R C 2.015 178.287 176.300 -0.047 0.000 1.126 41 R CA 1.066 57.044 56.100 -0.203 0.000 0.963 41 R CB -0.086 29.723 30.300 -0.818 0.000 0.858 41 R HN 0.119 nan 8.270 nan 0.000 0.435 42 N N 0.889 119.567 118.700 -0.037 0.000 2.120 42 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 42 N C 1.893 177.495 175.510 0.152 0.000 1.024 42 N CA 1.155 54.280 53.050 0.124 0.000 0.852 42 N CB -0.264 38.266 38.487 0.072 0.000 1.003 42 N HN 0.167 nan 8.380 nan 0.000 0.424 43 L N 0.231 121.514 121.223 0.100 0.000 2.017 43 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 43 L C 2.308 179.261 176.870 0.138 0.000 1.073 43 L CA 0.646 55.547 54.840 0.102 0.000 0.745 43 L CB -0.489 41.607 42.059 0.062 0.000 0.894 43 L HN 0.133 nan 8.230 nan 0.000 0.432 44 L N -0.682 120.641 121.223 0.167 0.000 2.012 44 L HA -0.237 4.101 4.340 -0.002 0.000 0.210 44 L C 2.765 179.827 176.870 0.320 0.000 1.073 44 L CA 2.147 57.129 54.840 0.236 0.000 0.748 44 L CB -0.606 41.608 42.059 0.259 0.000 0.891 44 L HN 0.227 nan 8.230 nan 0.000 0.431 45 S N -1.377 114.535 115.700 0.353 0.000 2.356 45 S HA -0.161 4.308 4.470 -0.002 0.000 0.223 45 S C 1.951 176.718 174.600 0.278 0.000 1.032 45 S CA 1.638 60.062 58.200 0.374 0.000 1.005 45 S CB -0.503 62.982 63.200 0.475 0.000 0.867 45 S HN 0.315 nan 8.310 nan 0.000 0.449 46 V N 2.233 122.274 119.914 0.212 0.000 2.343 46 V HA -0.101 4.018 4.120 -0.002 0.000 0.247 46 V C 2.904 179.060 176.094 0.102 0.000 1.051 46 V CA 1.722 64.104 62.300 0.137 0.000 1.036 46 V CB -1.436 30.465 31.823 0.130 0.000 0.654 46 V HN 0.626 nan 8.190 nan 0.000 0.451 47 A N -0.884 122.011 122.820 0.126 0.000 1.858 47 A HA -0.240 4.079 4.320 -0.002 0.000 0.216 47 A C 2.091 179.654 177.584 -0.034 0.000 1.190 47 A CA 2.033 54.107 52.037 0.061 0.000 0.617 47 A CB -0.855 18.122 19.000 -0.039 0.000 0.827 47 A HN 0.540 nan 8.150 nan 0.000 0.443 48 Y N -0.133 120.238 120.300 0.120 0.000 2.224 48 Y HA -0.172 4.376 4.550 -0.002 0.000 0.289 48 Y C 2.436 178.451 175.900 0.192 0.000 1.146 48 Y CA 1.884 60.066 58.100 0.137 0.000 1.182 48 Y CB -0.214 38.292 38.460 0.076 0.000 0.983 48 Y HN 0.294 nan 8.280 nan 0.000 0.524 49 K N 0.770 121.355 120.400 0.308 0.000 2.063 49 K HA -0.174 4.145 4.320 -0.002 0.000 0.208 49 K C 1.590 178.179 176.600 -0.018 0.000 1.048 49 K CA 1.799 58.183 56.287 0.162 0.000 0.928 49 K CB -0.467 32.094 32.500 0.101 0.000 0.713 49 K HN 0.242 nan 8.250 nan 0.000 0.442 50 N N -0.176 118.441 118.700 -0.138 0.000 2.188 50 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 50 N C 1.722 177.140 175.510 -0.153 0.000 1.018 50 N CA 1.397 54.251 53.050 -0.326 0.000 0.858 50 N CB -0.022 37.883 38.487 -0.970 0.000 0.989 50 N HN 0.016 nan 8.380 nan 0.000 0.426 51 V N 0.905 120.792 119.914 -0.044 0.000 2.270 51 V HA -0.139 3.980 4.120 -0.002 0.000 0.245 51 V C 2.400 178.522 176.094 0.046 0.000 1.043 51 V CA 1.168 63.483 62.300 0.025 0.000 1.014 51 V CB -0.541 31.298 31.823 0.027 0.000 0.645 51 V HN 0.072 nan 8.190 nan 0.000 0.447 52 V N 0.790 120.766 119.914 0.102 0.000 2.407 52 V HA -0.147 3.971 4.120 -0.002 0.000 0.248 52 V C 2.476 178.509 176.094 -0.102 0.000 1.055 52 V CA 2.257 64.587 62.300 0.049 0.000 1.049 52 V CB -0.713 31.193 31.823 0.138 0.000 0.662 52 V HN 0.602 nan 8.190 nan 0.000 0.455 53 G N -0.808 107.910 108.800 -0.137 0.000 2.450 53 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.220 53 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.220 53 G C 1.725 176.564 174.900 -0.101 0.000 1.130 53 G CA 1.036 46.032 45.100 -0.173 0.000 0.760 53 G HN 0.708 nan 8.290 nan 0.000 0.557 54 A N 0.585 123.369 122.820 -0.060 0.000 1.930 54 A HA 0.069 4.388 4.320 -0.002 0.000 0.217 54 A C 2.491 180.070 177.584 -0.008 0.000 1.175 54 A CA 1.750 53.774 52.037 -0.021 0.000 0.627 54 A CB -0.266 18.736 19.000 0.004 0.000 0.815 54 A HN 0.260 nan 8.150 nan 0.000 0.443 55 R N -0.250 120.241 120.500 -0.014 0.000 2.075 55 R HA 0.037 4.375 4.340 -0.002 0.000 0.232 55 R C 2.278 178.587 176.300 0.015 0.000 1.126 55 R CA 1.547 57.649 56.100 0.004 0.000 0.963 55 R CB -0.474 29.828 30.300 0.002 0.000 0.858 55 R HN 0.556 nan 8.270 nan 0.000 0.435 56 R N -0.584 119.880 120.500 -0.060 0.000 2.081 56 R HA -0.081 4.257 4.340 -0.002 0.000 0.235 56 R C 2.373 178.704 176.300 0.052 0.000 1.131 56 R CA 1.717 57.777 56.100 -0.067 0.000 0.960 56 R CB -0.453 29.722 30.300 -0.208 0.000 0.856 56 R HN 0.205 nan 8.270 nan 0.000 0.436 57 S N 0.002 115.712 115.700 0.017 0.000 2.368 57 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 57 S C 1.956 176.602 174.600 0.077 0.000 1.030 57 S CA 1.697 59.924 58.200 0.044 0.000 0.999 57 S CB -0.074 63.134 63.200 0.012 0.000 0.844 57 S HN 0.235 nan 8.310 nan 0.000 0.459 58 S N -0.001 115.740 115.700 0.069 0.000 2.355 58 S HA -0.092 4.377 4.470 -0.002 0.000 0.222 58 S C 1.214 175.863 174.600 0.081 0.000 1.031 58 S CA 1.267 59.499 58.200 0.053 0.000 0.993 58 S CB -0.643 62.563 63.200 0.010 0.000 0.859 58 S HN 0.816 nan 8.310 nan 0.000 0.453 59 W N 2.642 123.900 121.300 -0.070 0.000 2.342 59 W HA -0.126 4.532 4.660 -0.002 0.000 0.297 59 W C 2.268 178.770 176.519 -0.029 0.000 1.213 59 W CA 1.224 58.533 57.345 -0.060 0.000 1.251 59 W CB -0.107 29.320 29.460 -0.053 0.000 1.136 59 W HN 0.142 nan 8.180 nan 0.000 0.526 60 R N -0.401 120.323 120.500 0.373 0.000 2.083 60 R HA -0.200 4.139 4.340 -0.002 0.000 0.237 60 R C 2.010 178.304 176.300 -0.011 0.000 1.137 60 R CA 2.144 58.373 56.100 0.214 0.000 0.951 60 R CB -1.194 29.233 30.300 0.210 0.000 0.851 60 R HN 0.158 nan 8.270 nan 0.000 0.434 61 V N 0.493 120.412 119.914 0.008 0.000 2.255 61 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 61 V C 2.321 178.377 176.094 -0.063 0.000 1.051 61 V CA 1.838 64.130 62.300 -0.013 0.000 1.018 61 V CB -0.345 31.489 31.823 0.019 0.000 0.641 61 V HN 0.152 nan 8.190 nan 0.000 0.445 62 V N -0.839 119.016 119.914 -0.099 0.000 2.453 62 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 62 V C 2.566 178.512 176.094 -0.246 0.000 1.048 62 V CA 2.004 64.235 62.300 -0.115 0.000 1.049 62 V CB -0.547 31.226 31.823 -0.084 0.000 0.672 62 V HN 0.506 nan 8.190 nan 0.000 0.457 63 S N -0.112 115.301 115.700 -0.479 0.000 2.365 63 S HA -0.259 4.209 4.470 -0.002 0.000 0.225 63 S C 2.312 176.726 174.600 -0.310 0.000 1.039 63 S CA 2.126 59.954 58.200 -0.620 0.000 1.033 63 S CB -0.387 62.160 63.200 -1.087 0.000 0.887 63 S HN 0.639 nan 8.310 nan 0.000 0.447 64 S N 0.674 116.248 115.700 -0.210 0.000 2.355 64 S HA -0.003 4.465 4.470 -0.002 0.000 0.222 64 S C 1.818 176.371 174.600 -0.078 0.000 1.031 64 S CA 0.937 59.073 58.200 -0.107 0.000 0.993 64 S CB -0.475 62.690 63.200 -0.060 0.000 0.859 64 S HN 0.455 nan 8.310 nan 0.000 0.453 65 I N 1.766 122.293 120.570 -0.071 0.000 2.087 65 I HA -0.228 3.940 4.170 -0.002 0.000 0.240 65 I C 2.817 178.905 176.117 -0.048 0.000 1.054 65 I CA 1.976 63.250 61.300 -0.044 0.000 1.311 65 I CB -0.469 37.514 38.000 -0.027 0.000 1.024 65 I HN 0.448 nan 8.210 nan 0.000 0.402 66 E N 0.679 120.839 120.200 -0.067 0.000 2.187 66 E HA -0.290 4.058 4.350 -0.002 0.000 0.199 66 E C 1.729 178.295 176.600 -0.057 0.000 1.004 66 E CA 1.587 57.948 56.400 -0.065 0.000 0.813 66 E CB -0.008 29.628 29.700 -0.105 0.000 0.736 66 E HN 0.653 nan 8.360 nan 0.000 0.468 67 Q N -0.227 119.535 119.800 -0.063 0.000 2.280 67 Q HA 0.165 4.503 4.340 -0.002 0.000 0.201 67 Q C 0.565 176.547 176.000 -0.030 0.000 0.890 67 Q CA 0.039 55.815 55.803 -0.045 0.000 0.947 67 Q CB 0.828 29.537 28.738 -0.049 0.000 1.081 67 Q HN -0.047 nan 8.270 nan 0.000 0.502 74 K N 1.499 121.895 120.400 -0.007 0.000 2.216 74 K HA 0.226 4.544 4.320 -0.002 0.000 0.207 74 K C 1.839 178.434 176.600 -0.009 0.000 1.041 74 K CA 0.262 56.544 56.287 -0.007 0.000 0.966 74 K CB 0.293 32.788 32.500 -0.007 0.000 0.955 74 K HN -0.124 nan 8.250 nan 0.000 0.468 75 K N 1.615 122.008 120.400 -0.011 0.000 1.965 75 K HA -0.232 4.087 4.320 -0.002 0.000 0.214 75 K C 2.102 178.694 176.600 -0.013 0.000 1.046 75 K CA 1.662 57.941 56.287 -0.014 0.000 0.944 75 K CB -0.297 32.193 32.500 -0.017 0.000 0.726 75 K HN 0.149 nan 8.250 nan 0.000 0.441 76 Q N 1.140 120.933 119.800 -0.013 0.000 2.303 76 Q HA -0.425 3.914 4.340 -0.002 0.000 0.221 76 Q C 2.213 178.208 176.000 -0.008 0.000 1.081 76 Q CA 2.644 58.440 55.803 -0.012 0.000 0.985 76 Q CB -0.360 28.370 28.738 -0.013 0.000 1.093 76 Q HN 0.413 nan 8.270 nan 0.000 0.464 77 Q N -0.244 119.554 119.800 -0.005 0.000 2.096 77 Q HA -0.283 4.056 4.340 -0.002 0.000 0.208 77 Q C 2.131 178.135 176.000 0.007 0.000 0.993 77 Q CA 2.184 57.988 55.803 0.001 0.000 0.862 77 Q CB -0.270 28.470 28.738 0.002 0.000 0.915 77 Q HN 0.702 nan 8.270 nan 0.000 0.416 78 M N -0.017 119.584 119.600 0.001 0.000 2.110 78 M HA -0.283 4.196 4.480 -0.002 0.000 0.257 78 M C 2.099 178.414 176.300 0.026 0.000 1.071 78 M CA 2.374 57.675 55.300 0.001 0.000 1.096 78 M CB -0.360 32.225 32.600 -0.024 0.000 1.300 78 M HN 0.322 nan 8.290 nan 0.000 0.411 79 A N 0.384 123.214 122.820 0.016 0.000 1.917 79 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 79 A C 2.226 179.831 177.584 0.035 0.000 1.182 79 A CA 2.207 54.267 52.037 0.037 0.000 0.633 79 A CB -0.986 18.014 19.000 0.001 0.000 0.819 79 A HN 0.711 nan 8.150 nan 0.000 0.448 80 R N -0.212 120.293 120.500 0.008 0.000 2.083 80 R HA -0.187 4.151 4.340 -0.002 0.000 0.237 80 R C 2.049 178.368 176.300 0.032 0.000 1.137 80 R CA 1.932 58.032 56.100 -0.001 0.000 0.951 80 R CB -0.341 29.958 30.300 -0.000 0.000 0.851 80 R HN 0.688 nan 8.270 nan 0.000 0.434 81 E N -0.753 119.480 120.200 0.056 0.000 2.077 81 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 81 E C 1.786 178.469 176.600 0.139 0.000 0.989 81 E CA 1.348 57.795 56.400 0.079 0.000 0.800 81 E CB -0.217 29.524 29.700 0.068 0.000 0.746 81 E HN 0.342 nan 8.360 nan 0.000 0.452 82 Y N 1.640 121.934 120.300 -0.010 0.000 2.181 82 Y HA -0.175 4.373 4.550 -0.002 0.000 0.288 82 Y C 2.331 178.228 175.900 -0.005 0.000 1.146 82 Y CA 1.519 59.616 58.100 -0.005 0.000 1.164 82 Y CB -0.190 38.260 38.460 -0.017 0.000 0.982 82 Y HN -0.141 nan 8.280 nan 0.000 0.515 83 R N 0.502 120.994 120.500 -0.014 0.000 2.105 83 R HA -0.200 4.139 4.340 -0.002 0.000 0.239 83 R C 1.930 178.225 176.300 -0.008 0.000 1.135 83 R CA 2.093 58.112 56.100 -0.134 0.000 0.967 83 R CB -0.247 29.905 30.300 -0.247 0.000 0.861 83 R HN 0.465 nan 8.270 nan 0.000 0.442 84 E N 0.182 120.404 120.200 0.037 0.000 2.107 84 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 84 E C 1.985 178.627 176.600 0.069 0.000 0.982 84 E CA 1.136 57.583 56.400 0.078 0.000 0.809 84 E CB 0.011 29.751 29.700 0.068 0.000 0.756 84 E HN 0.293 nan 8.360 nan 0.000 0.459 85 K N 1.108 121.535 120.400 0.046 0.000 2.057 85 K HA -0.155 4.163 4.320 -0.002 0.000 0.207 85 K C 2.016 178.616 176.600 -0.001 0.000 1.049 85 K CA 1.186 57.494 56.287 0.035 0.000 0.931 85 K CB -0.063 32.476 32.500 0.066 0.000 0.714 85 K HN 0.060 nan 8.250 nan 0.000 0.440 86 I N 0.886 121.418 120.570 -0.063 0.000 2.315 86 I HA -0.229 3.940 4.170 -0.002 0.000 0.248 86 I C 2.445 178.612 176.117 0.084 0.000 1.117 86 I CA 1.218 62.493 61.300 -0.042 0.000 1.404 86 I CB -0.213 37.719 38.000 -0.113 0.000 1.071 86 I HN 0.358 nan 8.210 nan 0.000 0.419 87 E N 0.413 120.714 120.200 0.170 0.000 2.051 87 E HA -0.216 4.132 4.350 -0.002 0.000 0.192 87 E C 2.094 178.737 176.600 0.073 0.000 0.991 87 E CA 1.891 58.393 56.400 0.170 0.000 0.799 87 E CB 0.074 29.926 29.700 0.254 0.000 0.748 87 E HN 0.387 nan 8.360 nan 0.000 0.449 88 T N 0.657 115.251 114.554 0.065 0.000 2.720 88 T HA -0.168 4.180 4.350 -0.002 0.000 0.268 88 T C 1.539 176.261 174.700 0.037 0.000 1.037 88 T CA 1.406 63.533 62.100 0.046 0.000 1.144 88 T CB -0.187 68.709 68.868 0.045 0.000 0.864 88 T HN 0.254 nan 8.240 nan 0.000 0.444 89 E N 0.431 120.653 120.200 0.036 0.000 2.051 89 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 89 E C 2.215 178.837 176.600 0.037 0.000 0.991 89 E CA 0.767 57.188 56.400 0.035 0.000 0.799 89 E CB -0.262 29.455 29.700 0.028 0.000 0.748 89 E HN 0.342 nan 8.360 nan 0.000 0.449 90 L N 1.020 122.260 121.223 0.027 0.000 2.012 90 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 90 L C 2.502 179.386 176.870 0.023 0.000 1.073 90 L CA 1.527 56.374 54.840 0.012 0.000 0.748 90 L CB -0.050 41.982 42.059 -0.045 0.000 0.891 90 L HN 0.024 nan 8.230 nan 0.000 0.431 91 R N -0.482 120.025 120.500 0.012 0.000 2.092 91 R HA -0.149 4.189 4.340 -0.002 0.000 0.231 91 R C 1.895 178.200 176.300 0.009 0.000 1.119 91 R CA 1.521 57.626 56.100 0.007 0.000 0.970 91 R CB -0.475 29.829 30.300 0.007 0.000 0.864 91 R HN 0.467 nan 8.270 nan 0.000 0.440 92 D N 0.770 121.183 120.400 0.021 0.000 2.117 92 D HA -0.134 4.504 4.640 -0.002 0.000 0.197 92 D C 1.911 178.226 176.300 0.025 0.000 0.987 92 D CA 1.130 55.142 54.000 0.020 0.000 0.829 92 D CB -0.182 40.636 40.800 0.031 0.000 0.961 92 D HN 0.193 nan 8.370 nan 0.000 0.460 93 I N 0.416 121.021 120.570 0.059 0.000 2.226 93 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 93 I C 2.465 178.597 176.117 0.025 0.000 1.100 93 I CA 0.705 62.064 61.300 0.098 0.000 1.374 93 I CB -0.164 37.938 38.000 0.170 0.000 1.057 93 I HN 0.065 nan 8.210 nan 0.000 0.413 94 C N 0.699 120.039 119.300 0.067 0.000 2.429 94 C HA -0.115 4.343 4.460 -0.002 0.000 0.277 94 C C 2.625 177.531 174.990 -0.141 0.000 1.262 94 C CA 0.749 59.804 59.018 0.062 0.000 1.733 94 C CB -1.390 26.415 27.740 0.109 0.000 2.010 94 C HN 0.547 nan 8.230 nan 0.000 0.483 95 N N 1.018 119.651 118.700 -0.111 0.000 2.188 95 N HA -0.116 4.622 4.740 -0.002 0.000 0.184 95 N C 1.384 176.805 175.510 -0.149 0.000 1.018 95 N CA 1.372 54.342 53.050 -0.133 0.000 0.858 95 N CB -0.649 37.794 38.487 -0.073 0.000 0.989 95 N HN 0.541 nan 8.380 nan 0.000 0.426 96 D N 0.829 121.148 120.400 -0.134 0.000 2.092 96 D HA -0.099 4.540 4.640 -0.002 0.000 0.193 96 D C 1.880 177.996 176.300 -0.306 0.000 0.994 96 D CA 0.778 54.689 54.000 -0.149 0.000 0.828 96 D CB -0.072 40.683 40.800 -0.074 0.000 0.963 96 D HN -0.037 nan 8.370 nan 0.000 0.450 97 V N 0.591 120.183 119.914 -0.537 0.000 2.358 97 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 97 V C 2.757 178.568 176.094 -0.471 0.000 1.047 97 V CA 1.165 63.010 62.300 -0.758 0.000 1.035 97 V CB -0.503 30.557 31.823 -1.272 0.000 0.658 97 V HN 0.270 nan 8.190 nan 0.000 0.452 98 L N 0.269 121.261 121.223 -0.385 0.000 2.083 98 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 98 L C 2.706 179.472 176.870 -0.175 0.000 1.083 98 L CA 1.859 56.532 54.840 -0.279 0.000 0.752 98 L CB -0.640 41.208 42.059 -0.352 0.000 0.899 98 L HN 0.448 nan 8.230 nan 0.000 0.433 99 S N -0.125 115.483 115.700 -0.152 0.000 2.383 99 S HA -0.128 4.341 4.470 -0.002 0.000 0.227 99 S C 1.977 176.551 174.600 -0.043 0.000 1.026 99 S CA 0.704 58.854 58.200 -0.085 0.000 0.981 99 S CB -0.065 63.100 63.200 -0.059 0.000 0.818 99 S HN 0.190 nan 8.310 nan 0.000 0.472 100 L N 1.501 122.695 121.223 -0.048 0.000 2.083 100 L HA 0.128 4.467 4.340 -0.002 0.000 0.209 100 L C 2.306 179.175 176.870 -0.001 0.000 1.083 100 L CA 1.442 56.314 54.840 0.053 0.000 0.752 100 L CB -1.127 40.880 42.059 -0.087 0.000 0.899 100 L HN 0.382 nan 8.230 nan 0.000 0.433 101 L N -1.341 119.812 121.223 -0.117 0.000 2.027 101 L HA -0.183 4.156 4.340 -0.002 0.000 0.206 101 L C 2.469 179.273 176.870 -0.109 0.000 1.074 101 L CA 0.960 55.713 54.840 -0.146 0.000 0.745 101 L CB -0.274 41.712 42.059 -0.122 0.000 0.898 101 L HN 0.178 nan 8.230 nan 0.000 0.433 102 E N 0.070 120.219 120.200 -0.086 0.000 2.158 102 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 102 E C 2.048 178.572 176.600 -0.127 0.000 0.982 102 E CA 1.047 57.398 56.400 -0.082 0.000 0.823 102 E CB 0.137 29.802 29.700 -0.059 0.000 0.766 102 E HN 0.226 nan 8.360 nan 0.000 0.468 103 K N -1.678 118.617 120.400 -0.174 0.000 2.166 103 K HA 0.015 4.334 4.320 -0.002 0.000 0.201 103 K C 0.921 177.205 176.600 -0.527 0.000 1.052 103 K CA 0.857 56.912 56.287 -0.386 0.000 0.969 103 K CB 0.113 32.300 32.500 -0.521 0.000 0.761 103 K HN 0.085 nan 8.250 nan 0.000 0.459 104 F N -0.380 119.496 119.950 -0.124 0.000 2.531 104 F HA 0.194 4.719 4.527 -0.002 0.000 0.273 104 F C 1.651 177.339 175.800 -0.187 0.000 0.960 104 F CA -0.348 57.575 58.000 -0.128 0.000 1.207 104 F CB -0.124 38.807 39.000 -0.115 0.000 1.012 104 F HN -0.192 nan 8.300 nan 0.000 0.738 105 L N 0.224 121.379 121.223 -0.113 0.000 2.023 105 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 105 L C 2.231 178.889 176.870 -0.354 0.000 1.073 105 L CA 1.467 56.005 54.840 -0.504 0.000 0.745 105 L CB -0.674 40.719 42.059 -1.110 0.000 0.900 105 L HN 0.097 nan 8.230 nan 0.000 0.435 106 I N -0.149 120.302 120.570 -0.197 0.000 2.163 106 I HA -0.156 4.013 4.170 -0.002 0.000 0.240 106 I C -0.205 175.917 176.117 0.007 0.000 1.081 106 I CA 1.108 62.402 61.300 -0.012 0.000 1.353 106 I CB -1.540 36.463 38.000 0.006 0.000 1.054 106 I HN 0.209 nan 8.210 nan 0.000 0.407 107 P HA -0.184 nan 4.420 nan 0.000 0.215 107 P C 0.216 177.516 177.300 -0.000 0.000 1.157 107 P CA 1.896 64.981 63.100 -0.025 0.000 0.874 107 P CB -0.560 31.103 31.700 -0.061 0.000 0.790 108 N N -1.171 117.534 118.700 0.009 0.000 2.321 108 N HA 0.340 5.079 4.740 -0.002 0.000 0.242 108 N C -0.045 175.506 175.510 0.070 0.000 1.141 108 N CA -0.348 52.722 53.050 0.033 0.000 0.864 108 N CB -0.062 38.446 38.487 0.035 0.000 1.100 108 N HN 0.011 nan 8.380 nan 0.000 0.510 109 A N 0.711 123.593 122.820 0.104 0.000 2.395 109 A HA 0.337 4.656 4.320 -0.002 0.000 0.286 109 A C 1.218 178.863 177.584 0.101 0.000 1.193 109 A CA -0.482 51.660 52.037 0.175 0.000 0.852 109 A CB 0.128 19.309 19.000 0.302 0.000 1.118 109 A HN 0.449 nan 8.150 nan 0.000 0.524 110 S N 1.919 117.666 115.700 0.078 0.000 2.517 110 S HA 0.093 4.562 4.470 -0.002 0.000 0.214 110 S C 0.487 175.110 174.600 0.038 0.000 0.991 110 S CA 0.012 58.242 58.200 0.048 0.000 0.906 110 S CB -0.056 63.167 63.200 0.039 0.000 0.789 110 S HN 0.764 nan 8.310 nan 0.000 0.513 111 Q N 0.123 119.946 119.800 0.039 0.000 2.306 111 Q HA 0.749 5.088 4.340 -0.002 0.000 0.265 111 Q C 0.878 176.887 176.000 0.015 0.000 1.022 111 Q CA -0.275 55.541 55.803 0.021 0.000 0.853 111 Q CB 1.716 30.462 28.738 0.013 0.000 1.327 111 Q HN 0.216 nan 8.270 nan 0.000 0.449 112 A N 1.691 124.513 122.820 0.005 0.000 1.908 112 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 112 A C 1.885 179.452 177.584 -0.029 0.000 1.181 112 A CA 2.104 54.136 52.037 -0.007 0.000 0.627 112 A CB -0.421 18.570 19.000 -0.015 0.000 0.818 112 A HN 0.960 nan 8.150 nan 0.000 0.445 113 E N -0.264 119.912 120.200 -0.039 0.000 2.085 113 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 113 E C 2.146 178.701 176.600 -0.075 0.000 0.994 113 E CA 1.398 57.759 56.400 -0.065 0.000 0.801 113 E CB -0.107 29.580 29.700 -0.021 0.000 0.743 113 E HN 0.557 nan 8.360 nan 0.000 0.453 114 S N 0.420 116.062 115.700 -0.097 0.000 2.368 114 S HA -0.158 4.311 4.470 -0.002 0.000 0.224 114 S C 1.813 176.320 174.600 -0.155 0.000 1.029 114 S CA 1.457 59.523 58.200 -0.224 0.000 0.988 114 S CB -0.181 62.973 63.200 -0.077 0.000 0.838 114 S HN 0.186 nan 8.310 nan 0.000 0.462 115 K N 1.410 121.822 120.400 0.021 0.000 2.026 115 K HA -0.041 4.278 4.320 -0.002 0.000 0.208 115 K C 1.806 178.444 176.600 0.064 0.000 1.048 115 K CA 1.264 57.611 56.287 0.099 0.000 0.929 115 K CB -0.560 31.983 32.500 0.072 0.000 0.713 115 K HN 0.125 nan 8.250 nan 0.000 0.439 116 V N 0.741 120.665 119.914 0.017 0.000 2.295 116 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 116 V C 2.064 178.172 176.094 0.023 0.000 1.049 116 V CA 2.039 64.345 62.300 0.009 0.000 1.024 116 V CB -0.618 31.189 31.823 -0.027 0.000 0.648 116 V HN 0.358 nan 8.190 nan 0.000 0.447 117 F N 0.015 119.864 119.950 -0.168 0.000 2.095 117 F HA -0.232 4.293 4.527 -0.002 0.000 0.298 117 F C 2.261 177.983 175.800 -0.130 0.000 1.104 117 F CA 1.861 59.744 58.000 -0.195 0.000 1.232 117 F CB -0.361 38.421 39.000 -0.364 0.000 0.987 117 F HN 0.188 nan 8.300 nan 0.000 0.475 118 Y N 0.112 120.581 120.300 0.281 0.000 2.242 118 Y HA -0.111 4.438 4.550 -0.002 0.000 0.291 118 Y C 2.316 178.219 175.900 0.004 0.000 1.137 118 Y CA 0.997 59.188 58.100 0.152 0.000 1.181 118 Y CB -1.104 37.437 38.460 0.135 0.000 0.989 118 Y HN 0.073 nan 8.280 nan 0.000 0.527 119 L N 0.038 121.331 121.223 0.117 0.000 2.093 119 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 119 L C 2.534 179.329 176.870 -0.125 0.000 1.085 119 L CA 1.399 56.232 54.840 -0.011 0.000 0.755 119 L CB -0.432 41.615 42.059 -0.019 0.000 0.904 119 L HN 0.146 nan 8.230 nan 0.000 0.435 120 K N 0.479 120.818 120.400 -0.101 0.000 2.026 120 K HA -0.195 4.123 4.320 -0.002 0.000 0.208 120 K C 2.188 178.669 176.600 -0.199 0.000 1.048 120 K CA 1.455 57.665 56.287 -0.128 0.000 0.929 120 K CB -0.065 32.384 32.500 -0.085 0.000 0.713 120 K HN 0.187 nan 8.250 nan 0.000 0.439 121 M N 0.855 120.367 119.600 -0.146 0.000 2.108 121 M HA -0.188 4.290 4.480 -0.002 0.000 0.261 121 M C 2.401 178.698 176.300 -0.005 0.000 1.066 121 M CA 1.721 57.005 55.300 -0.028 0.000 1.107 121 M CB -0.281 32.358 32.600 0.066 0.000 1.356 121 M HN 0.181 nan 8.290 nan 0.000 0.406 122 K N 0.227 120.585 120.400 -0.070 0.000 2.063 122 K HA -0.137 4.181 4.320 -0.002 0.000 0.208 122 K C 1.923 178.410 176.600 -0.189 0.000 1.048 122 K CA 1.628 57.873 56.287 -0.070 0.000 0.928 122 K CB -0.353 32.127 32.500 -0.034 0.000 0.713 122 K HN 0.371 nan 8.250 nan 0.000 0.442 123 G N 1.184 109.652 108.800 -0.553 0.000 2.480 123 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.216 123 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.216 123 G C 1.066 175.444 174.900 -0.871 0.000 1.200 123 G CA 1.265 45.613 45.100 -1.253 0.000 0.782 123 G HN 0.337 nan 8.290 nan 0.000 0.554 124 D N -0.038 119.998 120.400 -0.607 0.000 2.092 124 D HA -0.111 4.527 4.640 -0.002 0.000 0.193 124 D C 2.215 177.857 176.300 -1.096 0.000 0.994 124 D CA 1.031 54.634 54.000 -0.662 0.000 0.828 124 D CB -0.392 40.102 40.800 -0.509 0.000 0.963 124 D HN 0.443 nan 8.370 nan 0.000 0.450 125 Y N -0.620 119.324 120.300 -0.593 0.000 2.314 125 Y HA -0.146 4.403 4.550 -0.002 0.000 0.293 125 Y C 2.183 177.855 175.900 -0.378 0.000 1.129 125 Y CA 0.688 58.525 58.100 -0.439 0.000 1.201 125 Y CB -0.375 37.909 38.460 -0.293 0.000 0.999 125 Y HN 0.047 nan 8.280 nan 0.000 0.541 126 Y N -0.326 119.863 120.300 -0.185 0.000 2.293 126 Y HA -0.191 4.358 4.550 -0.002 0.000 0.291 126 Y C 2.625 178.458 175.900 -0.112 0.000 1.137 126 Y CA 1.388 59.408 58.100 -0.133 0.000 1.202 126 Y CB -0.388 37.977 38.460 -0.158 0.000 0.990 126 Y HN -0.010 nan 8.280 nan 0.000 0.537 127 R N -0.722 119.739 120.500 -0.064 0.000 2.081 127 R HA -0.203 4.135 4.340 -0.002 0.000 0.235 127 R C 1.778 178.087 176.300 0.016 0.000 1.131 127 R CA 1.781 57.904 56.100 0.039 0.000 0.960 127 R CB -0.537 29.810 30.300 0.078 0.000 0.856 127 R HN 0.245 nan 8.270 nan 0.000 0.436 128 Y N 0.943 121.198 120.300 -0.075 0.000 2.224 128 Y HA -0.169 4.380 4.550 -0.002 0.000 0.289 128 Y C 2.136 177.952 175.900 -0.139 0.000 1.146 128 Y CA 0.788 58.800 58.100 -0.147 0.000 1.182 128 Y CB -0.751 37.576 38.460 -0.221 0.000 0.983 128 Y HN 0.056 nan 8.280 nan 0.000 0.524 129 L N -0.618 120.629 121.223 0.041 0.000 2.046 129 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 129 L C 2.647 179.519 176.870 0.002 0.000 1.077 129 L CA 1.220 56.062 54.840 0.005 0.000 0.747 129 L CB -0.848 41.226 42.059 0.026 0.000 0.896 129 L HN 0.217 nan 8.230 nan 0.000 0.432 130 A N -0.245 122.600 122.820 0.042 0.000 1.972 130 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 130 A C 2.103 179.674 177.584 -0.022 0.000 1.169 130 A CA 1.413 53.471 52.037 0.033 0.000 0.635 130 A CB -0.398 18.647 19.000 0.075 0.000 0.810 130 A HN 0.463 nan 8.150 nan 0.000 0.446 131 E N -0.918 119.246 120.200 -0.061 0.000 2.265 131 E HA -0.072 4.277 4.350 -0.002 0.000 0.196 131 E C 1.138 177.563 176.600 -0.291 0.000 0.996 131 E CA 1.125 57.437 56.400 -0.146 0.000 0.832 131 E CB -0.003 29.584 29.700 -0.189 0.000 0.756 131 E HN 0.393 nan 8.360 nan 0.000 0.491 132 V N 0.191 119.932 119.914 -0.288 0.000 3.556 132 V HA 0.219 4.337 4.120 -0.002 0.000 0.287 132 V C 0.333 176.409 176.094 -0.031 0.000 1.422 132 V CA 0.136 62.267 62.300 -0.283 0.000 1.038 132 V CB 0.660 32.174 31.823 -0.515 0.000 0.850 132 V HN 0.131 nan 8.190 nan 0.000 0.437 133 A N 1.162 123.972 122.820 -0.017 0.000 2.511 133 A HA 0.591 4.910 4.320 -0.002 0.000 0.242 133 A C 0.974 178.587 177.584 0.048 0.000 1.069 133 A CA 0.493 52.544 52.037 0.024 0.000 0.763 133 A CB -0.032 18.984 19.000 0.027 0.000 1.001 133 A HN 0.973 nan 8.150 nan 0.000 0.498 134 A N 1.829 124.681 122.820 0.053 0.000 2.568 134 A HA 0.372 4.691 4.320 -0.002 0.000 0.273 134 A C 1.566 179.179 177.584 0.049 0.000 0.978 134 A CA 1.338 53.409 52.037 0.056 0.000 0.946 134 A CB -0.952 18.075 19.000 0.045 0.000 0.842 134 A HN 2.738 nan 8.150 nan 0.000 0.484 135 G N 1.352 110.187 108.800 0.058 0.000 2.425 135 G HA2 0.066 4.025 3.960 -0.002 0.000 0.177 135 G HA3 0.066 4.025 3.960 -0.002 0.000 0.177 135 G C 0.158 175.099 174.900 0.069 0.000 0.999 135 G CA 0.477 45.607 45.100 0.049 0.000 0.723 135 G HN 1.243 nan 8.290 nan 0.000 0.491 136 D N -1.126 119.335 120.400 0.103 0.000 2.876 136 D HA -0.117 4.521 4.640 -0.002 0.000 0.196 136 D C 0.769 177.177 176.300 0.180 0.000 1.014 136 D CA 2.296 56.396 54.000 0.167 0.000 1.012 136 D CB -0.829 40.051 40.800 0.133 0.000 1.080 136 D HN 0.539 nan 8.370 nan 0.000 0.438 137 D N -0.886 119.574 120.400 0.101 0.000 2.001 137 D HA 0.186 4.824 4.640 -0.002 0.000 0.348 137 D C -0.644 175.669 176.300 0.022 0.000 1.074 137 D CA 0.536 54.577 54.000 0.068 0.000 0.928 137 D CB 0.743 41.578 40.800 0.058 0.000 1.823 137 D HN 0.063 nan 8.370 nan 0.000 0.540 138 K N 0.457 120.866 120.400 0.016 0.000 2.604 138 K HA 0.195 4.514 4.320 -0.002 0.000 0.313 138 K C -1.404 175.199 176.600 0.005 0.000 1.206 138 K CA -0.492 55.795 56.287 -0.001 0.000 1.059 138 K CB 1.822 34.306 32.500 -0.026 0.000 1.363 138 K HN 0.028 nan 8.250 nan 0.000 0.494 139 K N 0.107 120.517 120.400 0.016 0.000 2.210 139 K HA 0.475 4.794 4.320 -0.002 0.000 0.236 139 K C 0.728 177.338 176.600 0.015 0.000 1.016 139 K CA -0.370 55.927 56.287 0.016 0.000 0.913 139 K CB 1.075 33.590 32.500 0.024 0.000 1.141 139 K HN 0.402 nan 8.250 nan 0.000 0.462 140 G N 1.954 110.759 108.800 0.008 0.000 3.250 140 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.216 140 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.216 140 G C 0.632 175.527 174.900 -0.008 0.000 1.091 140 G CA 0.365 45.464 45.100 -0.001 0.000 1.654 140 G HN 0.645 nan 8.290 nan 0.000 0.551 141 I N -2.820 117.754 120.570 0.007 0.000 4.312 141 I HA 0.120 4.289 4.170 -0.002 0.000 0.324 141 I C 1.819 177.940 176.117 0.007 0.000 1.298 141 I CA 0.371 61.677 61.300 0.009 0.000 1.231 141 I CB -0.456 37.624 38.000 0.133 0.000 1.152 141 I HN -0.003 nan 8.210 nan 0.000 0.421 142 V N 2.687 122.636 119.914 0.058 0.000 2.380 142 V HA -0.265 3.854 4.120 -0.002 0.000 0.251 142 V C 2.313 178.477 176.094 0.116 0.000 1.063 142 V CA 2.470 64.856 62.300 0.143 0.000 1.055 142 V CB -0.916 30.958 31.823 0.086 0.000 0.657 142 V HN 0.376 nan 8.190 nan 0.000 0.455 143 D N -0.889 119.512 120.400 0.003 0.000 2.178 143 D HA -0.125 4.513 4.640 -0.002 0.000 0.202 143 D C 2.357 178.557 176.300 -0.167 0.000 0.974 143 D CA 0.817 54.790 54.000 -0.045 0.000 0.841 143 D CB -0.110 40.663 40.800 -0.047 0.000 0.953 143 D HN 0.433 nan 8.370 nan 0.000 0.478 144 Q N 0.174 119.789 119.800 -0.309 0.000 2.123 144 Q HA -0.071 4.268 4.340 -0.002 0.000 0.199 144 Q C 2.154 177.823 176.000 -0.553 0.000 0.966 144 Q CA 0.567 56.012 55.803 -0.598 0.000 0.845 144 Q CB -0.164 27.847 28.738 -1.212 0.000 0.907 144 Q HN 0.133 nan 8.270 nan 0.000 0.439 145 S N 0.573 116.053 115.700 -0.368 0.000 2.345 145 S HA -0.198 4.271 4.470 -0.002 0.000 0.220 145 S C 1.929 176.162 174.600 -0.612 0.000 1.031 145 S CA 1.424 59.398 58.200 -0.377 0.000 0.996 145 S CB -0.034 63.115 63.200 -0.085 0.000 0.882 145 S HN 0.354 nan 8.310 nan 0.000 0.445 146 Q N 0.524 120.028 119.800 -0.494 0.000 2.112 146 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 146 Q C 2.386 178.215 176.000 -0.285 0.000 0.987 146 Q CA 2.037 57.585 55.803 -0.425 0.000 0.858 146 Q CB -0.295 28.439 28.738 -0.007 0.000 0.905 146 Q HN 0.719 nan 8.270 nan 0.000 0.420 147 Q N -0.583 119.079 119.800 -0.229 0.000 2.050 147 Q HA -0.213 4.126 4.340 -0.002 0.000 0.202 147 Q C 1.932 177.810 176.000 -0.204 0.000 0.980 147 Q CA 1.553 57.255 55.803 -0.168 0.000 0.840 147 Q CB -0.233 28.409 28.738 -0.161 0.000 0.898 147 Q HN 0.458 nan 8.270 nan 0.000 0.424 148 A N -0.008 122.633 122.820 -0.298 0.000 1.877 148 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 148 A C 1.817 179.196 177.584 -0.341 0.000 1.186 148 A CA 1.414 53.273 52.037 -0.297 0.000 0.620 148 A CB -1.036 17.745 19.000 -0.365 0.000 0.822 148 A HN 0.544 nan 8.150 nan 0.000 0.443 149 Y N -0.453 119.510 120.300 -0.561 0.000 2.181 149 Y HA -0.199 4.349 4.550 -0.002 0.000 0.288 149 Y C 2.715 178.171 175.900 -0.739 0.000 1.146 149 Y CA 1.706 59.279 58.100 -0.879 0.000 1.164 149 Y CB -0.669 36.713 38.460 -1.795 0.000 0.982 149 Y HN 0.404 nan 8.280 nan 0.000 0.515 150 Q N 0.627 120.218 119.800 -0.349 0.000 2.050 150 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 150 Q C 2.213 178.285 176.000 0.121 0.000 0.980 150 Q CA 2.053 57.889 55.803 0.056 0.000 0.840 150 Q CB -0.353 28.461 28.738 0.126 0.000 0.898 150 Q HN 0.582 nan 8.270 nan 0.000 0.424 151 E N -1.068 119.144 120.200 0.020 0.000 2.077 151 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 151 E C 1.731 178.362 176.600 0.051 0.000 0.989 151 E CA 0.951 57.373 56.400 0.035 0.000 0.800 151 E CB -0.184 29.512 29.700 -0.007 0.000 0.746 151 E HN 0.425 nan 8.360 nan 0.000 0.452 152 A N 0.752 123.587 122.820 0.026 0.000 1.883 152 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 152 A C 1.990 179.648 177.584 0.123 0.000 1.186 152 A CA 1.358 53.423 52.037 0.047 0.000 0.624 152 A CB -0.943 18.067 19.000 0.017 0.000 0.822 152 A HN 0.479 nan 8.150 nan 0.000 0.444 153 F N 0.839 120.808 119.950 0.032 0.000 2.095 153 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 153 F C 2.252 178.106 175.800 0.089 0.000 1.104 153 F CA 2.266 60.337 58.000 0.117 0.000 1.232 153 F CB -0.383 38.785 39.000 0.280 0.000 0.987 153 F HN 0.381 nan 8.300 nan 0.000 0.475 154 E N 0.106 120.389 120.200 0.139 0.000 2.072 154 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 154 E C 2.357 178.936 176.600 -0.035 0.000 0.985 154 E CA 1.639 58.052 56.400 0.022 0.000 0.801 154 E CB -0.246 29.513 29.700 0.097 0.000 0.750 154 E HN 0.458 nan 8.360 nan 0.000 0.452 155 I N 1.090 121.655 120.570 -0.008 0.000 2.226 155 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 155 I C 2.677 178.758 176.117 -0.061 0.000 1.100 155 I CA 1.288 62.574 61.300 -0.024 0.000 1.374 155 I CB -0.371 37.624 38.000 -0.008 0.000 1.057 155 I HN 0.143 nan 8.210 nan 0.000 0.413 156 S N 0.936 116.588 115.700 -0.081 0.000 2.382 156 S HA -0.183 4.285 4.470 -0.002 0.000 0.228 156 S C 1.970 176.481 174.600 -0.149 0.000 1.027 156 S CA 0.893 59.024 58.200 -0.116 0.000 0.991 156 S CB -0.378 62.764 63.200 -0.097 0.000 0.823 156 S HN 0.382 nan 8.310 nan 0.000 0.469 157 K N 1.167 121.431 120.400 -0.226 0.000 2.097 157 K HA -0.030 4.288 4.320 -0.002 0.000 0.205 157 K C 2.330 178.860 176.600 -0.116 0.000 1.050 157 K CA 1.376 57.534 56.287 -0.214 0.000 0.938 157 K CB -0.175 32.133 32.500 -0.320 0.000 0.718 157 K HN 0.477 nan 8.250 nan 0.000 0.442 158 K N 1.046 121.392 120.400 -0.090 0.000 2.062 158 K HA -0.101 4.218 4.320 -0.002 0.000 0.205 158 K C 1.528 178.105 176.600 -0.039 0.000 1.051 158 K CA 1.206 57.462 56.287 -0.051 0.000 0.941 158 K CB 0.361 32.840 32.500 -0.036 0.000 0.719 158 K HN -0.019 nan 8.250 nan 0.000 0.440 159 E N -0.489 119.685 120.200 -0.044 0.000 2.473 159 E HA 0.132 4.480 4.350 -0.002 0.000 0.204 159 E C 0.136 176.723 176.600 -0.022 0.000 0.994 159 E CA 0.302 56.685 56.400 -0.029 0.000 0.945 159 E CB 0.627 30.309 29.700 -0.030 0.000 0.990 159 E HN 0.328 nan 8.360 nan 0.000 0.493 160 M N 1.025 120.601 119.600 -0.040 0.000 2.598 160 M HA 0.249 4.727 4.480 -0.002 0.000 0.317 160 M C 0.115 176.428 176.300 0.022 0.000 1.179 160 M CA -0.815 54.480 55.300 -0.007 0.000 0.936 160 M CB 2.080 34.606 32.600 -0.122 0.000 1.713 160 M HN -0.305 nan 8.290 nan 0.000 0.460 161 Q N 1.845 121.693 119.800 0.081 0.000 2.454 161 Q HA 0.161 4.499 4.340 -0.002 0.000 0.247 161 Q C -1.657 174.377 176.000 0.058 0.000 1.028 161 Q CA -1.241 54.595 55.803 0.055 0.000 0.910 161 Q CB 0.204 28.975 28.738 0.056 0.000 1.276 161 Q HN 0.353 nan 8.270 nan 0.000 0.489 162 P HA -0.083 nan 4.420 nan 0.000 0.226 162 P C 0.832 178.152 177.300 0.033 0.000 1.153 162 P CA 1.294 64.405 63.100 0.019 0.000 0.777 162 P CB 0.090 31.789 31.700 -0.002 0.000 0.794 163 T N -6.094 108.482 114.554 0.038 0.000 3.086 163 T HA 0.007 4.356 4.350 -0.002 0.000 0.250 163 T C 0.857 175.604 174.700 0.079 0.000 1.074 163 T CA -0.215 61.904 62.100 0.031 0.000 0.988 163 T CB -0.930 67.939 68.868 0.001 0.000 0.988 163 T HN 0.077 nan 8.240 nan 0.000 0.530 164 H N 3.866 122.942 119.070 0.011 0.000 2.964 164 H HA 0.112 4.667 4.556 -0.001 0.000 0.328 164 H C -1.449 173.900 175.328 0.035 0.000 1.030 164 H CA -1.710 54.352 56.048 0.022 0.000 1.445 164 H CB 1.535 31.309 29.762 0.020 0.000 1.449 164 H HN 0.049 nan 8.280 nan 0.000 0.581 165 P HA -0.149 nan 4.420 nan 0.000 0.218 165 P C 1.648 179.100 177.300 0.253 0.000 1.148 165 P CA 1.201 64.428 63.100 0.211 0.000 0.822 165 P CB 0.388 32.161 31.700 0.122 0.000 0.784 166 I N -0.410 120.387 120.570 0.379 0.000 2.353 166 I HA -0.119 4.050 4.170 -0.002 0.000 0.248 166 I C 3.028 179.185 176.117 0.067 0.000 1.119 166 I CA 0.926 62.327 61.300 0.168 0.000 1.417 166 I CB -0.440 37.629 38.000 0.115 0.000 1.078 166 I HN -0.148 nan 8.210 nan 0.000 0.421 167 R N 1.423 121.940 120.500 0.028 0.000 2.075 167 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 167 R C 2.295 178.659 176.300 0.107 0.000 1.126 167 R CA 1.340 57.458 56.100 0.029 0.000 0.963 167 R CB -0.203 30.093 30.300 -0.006 0.000 0.858 167 R HN 0.270 nan 8.270 nan 0.000 0.435 168 L N -0.042 121.255 121.223 0.123 0.000 2.017 168 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 168 L C 2.617 179.565 176.870 0.130 0.000 1.073 168 L CA 1.552 56.468 54.840 0.127 0.000 0.745 168 L CB -0.746 41.378 42.059 0.108 0.000 0.894 168 L HN 0.478 nan 8.230 nan 0.000 0.432 169 G N 0.011 108.881 108.800 0.116 0.000 2.422 169 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 169 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 169 G C 1.581 176.544 174.900 0.106 0.000 1.146 169 G CA 0.869 46.028 45.100 0.099 0.000 0.769 169 G HN 0.263 nan 8.290 nan 0.000 0.547 170 L N 1.181 122.475 121.223 0.120 0.000 2.056 170 L HA 0.269 4.607 4.340 -0.002 0.000 0.207 170 L C 2.960 179.959 176.870 0.214 0.000 1.078 170 L CA 2.158 57.089 54.840 0.152 0.000 0.749 170 L CB -0.696 41.462 42.059 0.164 0.000 0.901 170 L HN 0.189 nan 8.230 nan 0.000 0.433 171 A N -0.336 122.642 122.820 0.263 0.000 1.902 171 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 171 A C 2.269 179.982 177.584 0.214 0.000 1.181 171 A CA 1.886 54.111 52.037 0.313 0.000 0.623 171 A CB -1.075 18.118 19.000 0.323 0.000 0.818 171 A HN 0.529 nan 8.150 nan 0.000 0.443 172 L N 0.371 121.695 121.223 0.168 0.000 2.012 172 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 172 L C 1.790 178.750 176.870 0.149 0.000 1.073 172 L CA 2.567 57.492 54.840 0.142 0.000 0.748 172 L CB -0.636 41.483 42.059 0.101 0.000 0.891 172 L HN 0.354 nan 8.230 nan 0.000 0.431 173 N N -1.225 117.539 118.700 0.106 0.000 2.270 173 N HA -0.155 4.583 4.740 -0.002 0.000 0.181 173 N C 1.652 177.100 175.510 -0.104 0.000 1.016 173 N CA 0.950 54.039 53.050 0.064 0.000 0.870 173 N CB -0.480 38.068 38.487 0.101 0.000 0.979 173 N HN 0.318 nan 8.380 nan 0.000 0.431 174 F N 1.479 121.167 119.950 -0.437 0.000 2.186 174 F HA 0.001 4.527 4.527 -0.002 0.000 0.299 174 F C 2.476 178.233 175.800 -0.072 0.000 1.090 174 F CA 0.584 58.209 58.000 -0.625 0.000 1.307 174 F CB -0.858 37.861 39.000 -0.467 0.000 1.019 174 F HN -0.023 nan 8.300 nan 0.000 0.489 175 S N -0.365 115.459 115.700 0.206 0.000 2.359 175 S HA -0.136 4.333 4.470 -0.002 0.000 0.224 175 S C 2.277 177.082 174.600 0.341 0.000 1.035 175 S CA 1.484 59.849 58.200 0.274 0.000 1.018 175 S CB -0.538 62.895 63.200 0.389 0.000 0.876 175 S HN 0.149 nan 8.310 nan 0.000 0.448 176 V N 1.289 121.434 119.914 0.385 0.000 2.427 176 V HA -0.101 4.018 4.120 -0.002 0.000 0.248 176 V C 1.937 178.186 176.094 0.258 0.000 1.051 176 V CA 1.998 64.534 62.300 0.392 0.000 1.048 176 V CB -0.844 31.184 31.823 0.341 0.000 0.666 176 V HN 0.652 nan 8.190 nan 0.000 0.456 177 F N 0.040 120.024 119.950 0.058 0.000 2.126 177 F HA -0.249 4.276 4.527 -0.002 0.000 0.299 177 F C 2.230 177.990 175.800 -0.067 0.000 1.096 177 F CA 1.815 59.820 58.000 0.008 0.000 1.255 177 F CB -0.391 38.599 39.000 -0.017 0.000 0.997 177 F HN 0.154 nan 8.300 nan 0.000 0.479 178 Y N -1.212 119.097 120.300 0.015 0.000 2.181 178 Y HA -0.257 4.291 4.550 -0.002 0.000 0.288 178 Y C 2.388 178.105 175.900 -0.306 0.000 1.146 178 Y CA 2.254 60.236 58.100 -0.198 0.000 1.164 178 Y CB -1.153 37.175 38.460 -0.221 0.000 0.982 178 Y HN 0.237 nan 8.280 nan 0.000 0.515 179 Y N 0.694 120.814 120.300 -0.300 0.000 2.163 179 Y HA -0.200 4.349 4.550 -0.002 0.000 0.288 179 Y C 2.182 177.891 175.900 -0.318 0.000 1.136 179 Y CA 1.891 59.688 58.100 -0.505 0.000 1.147 179 Y CB 0.047 37.873 38.460 -1.056 0.000 0.987 179 Y HN 0.050 nan 8.280 nan 0.000 0.509 180 E N -0.826 119.359 120.200 -0.024 0.000 2.166 180 E HA -0.027 4.321 4.350 -0.002 0.000 0.192 180 E C 2.064 178.569 176.600 -0.157 0.000 0.967 180 E CA 0.700 57.091 56.400 -0.015 0.000 0.840 180 E CB 0.304 30.079 29.700 0.125 0.000 0.795 180 E HN 0.441 nan 8.360 nan 0.000 0.470 181 I N 0.281 120.669 120.570 -0.303 0.000 2.628 181 I HA -0.063 4.106 4.170 -0.002 0.000 0.255 181 I C 1.923 177.759 176.117 -0.470 0.000 1.119 181 I CA 0.532 61.583 61.300 -0.415 0.000 1.448 181 I CB -0.500 37.137 38.000 -0.605 0.000 1.133 181 I HN 0.056 nan 8.210 nan 0.000 0.438 182 L N 0.632 121.504 121.223 -0.585 0.000 2.558 182 L HA 0.189 4.528 4.340 -0.002 0.000 0.225 182 L C 0.821 177.530 176.870 -0.269 0.000 1.128 182 L CA 0.351 54.953 54.840 -0.397 0.000 0.868 182 L CB -1.172 40.649 42.059 -0.397 0.000 1.006 182 L HN 0.331 nan 8.230 nan 0.000 0.454 183 N N 0.086 118.597 118.700 -0.315 0.000 2.740 183 N HA -0.214 4.525 4.740 -0.002 0.000 0.248 183 N C 0.030 175.347 175.510 -0.321 0.000 1.062 183 N CA 0.861 53.708 53.050 -0.340 0.000 0.704 183 N CB -0.805 37.540 38.487 -0.237 0.000 0.968 183 N HN 0.234 nan 8.380 nan 0.000 0.547 184 S N 0.178 115.695 115.700 -0.305 0.000 2.406 184 S HA 0.475 4.944 4.470 -0.002 0.000 0.224 184 S C -1.498 172.927 174.600 -0.290 0.000 1.426 184 S CA -1.450 56.612 58.200 -0.231 0.000 1.179 184 S CB 1.208 64.354 63.200 -0.091 0.000 1.042 184 S HN 0.049 nan 8.310 nan 0.000 0.479 185 P HA -0.185 nan 4.420 nan 0.000 0.215 185 P C 1.404 178.632 177.300 -0.120 0.000 1.153 185 P CA 1.160 64.119 63.100 -0.234 0.000 0.853 185 P CB 0.078 31.688 31.700 -0.151 0.000 0.788 186 E N 0.694 120.823 120.200 -0.118 0.000 2.106 186 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 186 E C 1.694 178.204 176.600 -0.149 0.000 0.984 186 E CA 1.080 57.424 56.400 -0.092 0.000 0.806 186 E CB -0.616 29.036 29.700 -0.080 0.000 0.750 186 E HN 0.192 nan 8.360 nan 0.000 0.458 187 K N 0.605 120.862 120.400 -0.238 0.000 2.155 187 K HA 0.009 4.328 4.320 -0.002 0.000 0.203 187 K C 2.243 178.568 176.600 -0.458 0.000 1.052 187 K CA 0.989 57.017 56.287 -0.433 0.000 0.948 187 K CB -0.070 32.036 32.500 -0.658 0.000 0.728 187 K HN 0.211 nan 8.250 nan 0.000 0.448 188 A N 0.830 123.475 122.820 -0.292 0.000 1.898 188 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 188 A C 2.327 179.946 177.584 0.058 0.000 1.181 188 A CA 1.287 53.211 52.037 -0.187 0.000 0.620 188 A CB -0.846 17.848 19.000 -0.510 0.000 0.819 188 A HN 0.383 nan 8.150 nan 0.000 0.442 189 C N -1.234 118.113 119.300 0.078 0.000 2.440 189 C HA -0.019 4.440 4.460 -0.002 0.000 0.278 189 C C 3.295 178.334 174.990 0.082 0.000 1.295 189 C CA 1.246 60.382 59.018 0.198 0.000 1.738 189 C CB -1.002 26.834 27.740 0.160 0.000 1.987 189 C HN 0.681 nan 8.230 nan 0.000 0.492 190 S N 0.407 116.098 115.700 -0.015 0.000 2.368 190 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 190 S C 1.785 176.367 174.600 -0.029 0.000 1.030 190 S CA 1.264 59.442 58.200 -0.037 0.000 0.999 190 S CB -0.326 62.814 63.200 -0.100 0.000 0.844 190 S HN 0.443 nan 8.310 nan 0.000 0.459 191 L N 1.777 122.945 121.223 -0.092 0.000 2.027 191 L HA 0.200 4.539 4.340 -0.002 0.000 0.206 191 L C 2.615 179.533 176.870 0.080 0.000 1.074 191 L CA 2.016 56.817 54.840 -0.066 0.000 0.745 191 L CB -1.376 40.529 42.059 -0.256 0.000 0.898 191 L HN 0.354 nan 8.230 nan 0.000 0.433 192 A N -0.810 122.088 122.820 0.130 0.000 1.902 192 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 192 A C 2.454 180.131 177.584 0.155 0.000 1.181 192 A CA 1.928 54.065 52.037 0.166 0.000 0.623 192 A CB -0.578 18.535 19.000 0.188 0.000 0.818 192 A HN 0.461 nan 8.150 nan 0.000 0.443 193 K N -0.875 119.598 120.400 0.121 0.000 2.057 193 K HA -0.128 4.190 4.320 -0.002 0.000 0.207 193 K C 1.968 178.665 176.600 0.161 0.000 1.049 193 K CA 1.820 58.179 56.287 0.120 0.000 0.931 193 K CB -0.319 32.223 32.500 0.071 0.000 0.714 193 K HN 0.436 nan 8.250 nan 0.000 0.440 194 T N 0.775 115.405 114.554 0.127 0.000 2.788 194 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 194 T C 1.830 176.616 174.700 0.142 0.000 1.044 194 T CA 1.236 63.409 62.100 0.122 0.000 1.139 194 T CB -0.218 68.714 68.868 0.107 0.000 0.867 194 T HN 0.402 nan 8.240 nan 0.000 0.454 195 A N 0.920 123.844 122.820 0.174 0.000 1.873 195 A HA 0.006 4.325 4.320 -0.002 0.000 0.215 195 A C 2.011 179.685 177.584 0.150 0.000 1.186 195 A CA 1.225 53.362 52.037 0.167 0.000 0.616 195 A CB -0.945 18.174 19.000 0.198 0.000 0.823 195 A HN 0.482 nan 8.150 nan 0.000 0.442 196 F N 1.238 121.220 119.950 0.054 0.000 2.075 196 F HA -0.187 4.339 4.527 -0.001 0.000 0.297 196 F C 1.861 177.681 175.800 0.032 0.000 1.113 196 F CA 2.175 60.197 58.000 0.037 0.000 1.218 196 F CB -0.150 38.863 39.000 0.022 0.000 0.984 196 F HN 0.232 nan 8.300 nan 0.000 0.472 197 D N 0.377 120.920 120.400 0.238 0.000 2.117 197 D HA -0.183 4.455 4.640 -0.002 0.000 0.197 197 D C 2.140 178.445 176.300 0.009 0.000 0.987 197 D CA 1.667 55.746 54.000 0.131 0.000 0.829 197 D CB -0.522 40.370 40.800 0.154 0.000 0.961 197 D HN 0.499 nan 8.370 nan 0.000 0.460 198 E N 0.526 120.736 120.200 0.018 0.000 2.110 198 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 198 E C 2.054 178.626 176.600 -0.047 0.000 0.988 198 E CA 0.921 57.318 56.400 -0.005 0.000 0.804 198 E CB -0.009 29.700 29.700 0.015 0.000 0.745 198 E HN 0.202 nan 8.360 nan 0.000 0.458 199 A N 1.326 124.090 122.820 -0.093 0.000 1.897 199 A HA -0.098 4.220 4.320 -0.002 0.000 0.215 199 A C 2.136 179.609 177.584 -0.185 0.000 1.181 199 A CA 0.658 52.616 52.037 -0.131 0.000 0.620 199 A CB -0.405 18.500 19.000 -0.159 0.000 0.821 199 A HN 0.194 nan 8.150 nan 0.000 0.443 200 I N -0.370 120.021 120.570 -0.298 0.000 2.614 200 I HA -0.176 3.992 4.170 -0.002 0.000 0.258 200 I C 2.419 178.466 176.117 -0.117 0.000 1.189 200 I CA 0.838 61.979 61.300 -0.264 0.000 1.462 200 I CB -0.014 37.756 38.000 -0.383 0.000 1.092 200 I HN 0.353 nan 8.210 nan 0.000 0.442 201 A N -0.421 122.352 122.820 -0.078 0.000 2.167 201 A HA -0.034 4.284 4.320 -0.002 0.000 0.214 201 A C 1.452 179.015 177.584 -0.036 0.000 1.151 201 A CA 0.821 52.835 52.037 -0.038 0.000 0.735 201 A CB -0.182 18.806 19.000 -0.020 0.000 0.802 201 A HN 0.499 nan 8.150 nan 0.000 0.467 202 E N -0.602 119.570 120.200 -0.047 0.000 3.105 202 E HA 0.252 4.600 4.350 -0.002 0.000 0.198 202 E C 0.499 177.076 176.600 -0.039 0.000 0.976 202 E CA -0.202 56.177 56.400 -0.035 0.000 1.219 202 E CB 0.300 29.985 29.700 -0.026 0.000 1.081 202 E HN 0.461 nan 8.360 nan 0.000 0.464 203 L N 0.615 121.809 121.223 -0.049 0.000 2.129 203 L HA -0.236 4.103 4.340 -0.002 0.000 0.212 203 L C 1.738 178.587 176.870 -0.036 0.000 1.087 203 L CA 1.129 55.941 54.840 -0.046 0.000 0.757 203 L CB -0.256 41.773 42.059 -0.050 0.000 0.896 203 L HN 0.184 nan 8.230 nan 0.000 0.434 204 D N -0.274 120.106 120.400 -0.034 0.000 2.191 204 D HA -0.208 4.430 4.640 -0.002 0.000 0.195 204 D C 2.021 178.306 176.300 -0.026 0.000 1.003 204 D CA 1.925 55.907 54.000 -0.030 0.000 0.867 204 D CB -0.040 40.745 40.800 -0.024 0.000 0.926 204 D HN 0.389 nan 8.370 nan 0.000 0.450 205 T N -2.227 112.315 114.554 -0.021 0.000 3.169 205 T HA 0.147 4.496 4.350 -0.002 0.000 0.250 205 T C 0.846 175.538 174.700 -0.014 0.000 1.111 205 T CA -0.305 61.786 62.100 -0.015 0.000 1.010 205 T CB -0.256 68.606 68.868 -0.009 0.000 0.984 205 T HN -0.009 nan 8.240 nan 0.000 0.537 206 L N 3.019 124.234 121.223 -0.013 0.000 2.326 206 L HA 0.435 4.774 4.340 -0.002 0.000 0.278 206 L C 0.854 177.728 176.870 0.007 0.000 1.092 206 L CA -0.742 54.100 54.840 0.003 0.000 0.810 206 L CB 1.292 43.368 42.059 0.028 0.000 1.153 206 L HN 0.409 nan 8.230 nan 0.000 0.439 207 S N 1.324 117.032 115.700 0.014 0.000 2.669 207 S HA 0.141 4.610 4.470 -0.002 0.000 0.270 207 S C 0.778 175.432 174.600 0.091 0.000 1.225 207 S CA -0.564 57.650 58.200 0.022 0.000 0.991 207 S CB 1.600 64.796 63.200 -0.007 0.000 0.987 207 S HN 0.740 nan 8.310 nan 0.000 0.552 208 E N 0.589 120.841 120.200 0.087 0.000 2.106 208 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 208 E C 1.981 178.695 176.600 0.191 0.000 0.984 208 E CA 1.447 57.953 56.400 0.176 0.000 0.806 208 E CB -0.157 29.600 29.700 0.095 0.000 0.750 208 E HN 0.897 nan 8.360 nan 0.000 0.458 209 E N -0.168 120.077 120.200 0.074 0.000 2.274 209 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 209 E C 1.723 178.311 176.600 -0.020 0.000 0.996 209 E CA 1.370 57.781 56.400 0.019 0.000 0.840 209 E CB 0.085 29.783 29.700 -0.004 0.000 0.772 209 E HN 0.186 nan 8.360 nan 0.000 0.491 210 S N -0.345 115.351 115.700 -0.006 0.000 2.540 210 S HA -0.026 4.442 4.470 -0.002 0.000 0.222 210 S C 1.806 176.392 174.600 -0.024 0.000 1.008 210 S CA -0.141 58.033 58.200 -0.044 0.000 0.939 210 S CB -0.615 62.533 63.200 -0.086 0.000 0.865 210 S HN 0.528 nan 8.310 nan 0.000 0.499 211 Y N 2.572 122.854 120.300 -0.031 0.000 2.207 211 Y HA 0.072 4.621 4.550 -0.001 0.000 0.287 211 Y C 1.834 177.728 175.900 -0.010 0.000 1.156 211 Y CA 1.555 59.641 58.100 -0.023 0.000 1.182 211 Y CB -0.599 37.848 38.460 -0.022 0.000 0.979 211 Y HN 0.138 nan 8.280 nan 0.000 0.521 212 K N 0.221 120.196 120.400 -0.708 0.000 2.025 212 K HA -0.139 4.179 4.320 -0.002 0.000 0.207 212 K C 1.658 178.150 176.600 -0.181 0.000 1.049 212 K CA 1.575 57.563 56.287 -0.499 0.000 0.933 212 K CB -0.216 31.948 32.500 -0.560 0.000 0.714 212 K HN 0.336 nan 8.250 nan 0.000 0.438 213 D N 0.388 120.712 120.400 -0.128 0.000 2.117 213 D HA -0.079 4.560 4.640 -0.002 0.000 0.198 213 D C 2.011 178.309 176.300 -0.002 0.000 0.982 213 D CA 1.015 54.991 54.000 -0.041 0.000 0.828 213 D CB -0.225 40.567 40.800 -0.013 0.000 0.967 213 D HN -0.045 nan 8.370 nan 0.000 0.464 214 S N -0.320 115.382 115.700 0.002 0.000 2.370 214 S HA -0.140 4.328 4.470 -0.002 0.000 0.226 214 S C 2.068 176.686 174.600 0.031 0.000 1.033 214 S CA 1.378 59.595 58.200 0.028 0.000 1.011 214 S CB -0.341 62.875 63.200 0.028 0.000 0.852 214 S HN 0.270 nan 8.310 nan 0.000 0.457 215 T N 2.016 116.591 114.554 0.035 0.000 2.904 215 T HA 0.031 4.380 4.350 -0.002 0.000 0.267 215 T C 1.699 176.430 174.700 0.051 0.000 1.059 215 T CA 0.747 62.877 62.100 0.050 0.000 1.137 215 T CB -0.275 68.647 68.868 0.091 0.000 0.879 215 T HN 0.195 nan 8.240 nan 0.000 0.467 216 L N 1.265 122.505 121.223 0.029 0.000 2.027 216 L HA 0.106 4.445 4.340 -0.002 0.000 0.206 216 L C 2.020 178.915 176.870 0.042 0.000 1.074 216 L CA 1.637 56.493 54.840 0.027 0.000 0.745 216 L CB -0.798 41.265 42.059 0.006 0.000 0.898 216 L HN 0.282 nan 8.230 nan 0.000 0.433 217 I N -1.057 119.542 120.570 0.049 0.000 2.286 217 I HA -0.327 3.842 4.170 -0.002 0.000 0.248 217 I C 2.479 178.652 176.117 0.094 0.000 1.115 217 I CA 1.483 62.821 61.300 0.064 0.000 1.392 217 I CB -0.295 37.749 38.000 0.072 0.000 1.065 217 I HN 0.304 nan 8.210 nan 0.000 0.418 218 M N -0.252 119.415 119.600 0.112 0.000 2.117 218 M HA -0.260 4.218 4.480 -0.002 0.000 0.262 218 M C 2.419 178.903 176.300 0.305 0.000 1.065 218 M CA 1.763 57.189 55.300 0.211 0.000 1.114 218 M CB -0.362 32.282 32.600 0.074 0.000 1.361 218 M HN 0.136 nan 8.290 nan 0.000 0.408 219 Q N 0.785 120.691 119.800 0.176 0.000 2.124 219 Q HA -0.070 4.269 4.340 -0.002 0.000 0.202 219 Q C 1.744 177.752 176.000 0.014 0.000 0.977 219 Q CA 1.608 57.470 55.803 0.099 0.000 0.850 219 Q CB -0.438 28.334 28.738 0.057 0.000 0.901 219 Q HN 0.546 nan 8.270 nan 0.000 0.429 220 L N -0.643 120.587 121.223 0.012 0.000 2.046 220 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 220 L C 2.279 179.091 176.870 -0.097 0.000 1.077 220 L CA 0.884 55.698 54.840 -0.044 0.000 0.747 220 L CB -0.499 41.549 42.059 -0.018 0.000 0.896 220 L HN 0.250 nan 8.230 nan 0.000 0.432 221 L N -0.657 120.553 121.223 -0.022 0.000 2.017 221 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 221 L C 2.917 179.678 176.870 -0.182 0.000 1.073 221 L CA 1.295 56.106 54.840 -0.048 0.000 0.745 221 L CB -0.462 41.679 42.059 0.137 0.000 0.894 221 L HN 0.223 nan 8.230 nan 0.000 0.432 222 R N -0.048 120.334 120.500 -0.197 0.000 2.081 222 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 222 R C 1.924 178.055 176.300 -0.282 0.000 1.131 222 R CA 1.776 57.670 56.100 -0.344 0.000 0.960 222 R CB -0.202 29.846 30.300 -0.419 0.000 0.856 222 R HN 0.389 nan 8.270 nan 0.000 0.436 223 D N 0.258 120.518 120.400 -0.233 0.000 2.117 223 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 223 D C 1.562 177.622 176.300 -0.399 0.000 0.987 223 D CA 1.061 54.912 54.000 -0.249 0.000 0.829 223 D CB -0.433 40.251 40.800 -0.194 0.000 0.961 223 D HN 0.199 nan 8.370 nan 0.000 0.460 224 N N 0.539 118.905 118.700 -0.558 0.000 2.084 224 N HA -0.115 4.624 4.740 -0.002 0.000 0.190 224 N C 1.839 176.746 175.510 -1.005 0.000 1.030 224 N CA 0.324 52.711 53.050 -1.105 0.000 0.849 224 N CB -0.486 37.061 38.487 -1.566 0.000 1.012 224 N HN 0.100 nan 8.380 nan 0.000 0.423 225 L N 1.398 122.287 121.223 -0.558 0.000 2.013 225 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 225 L C 2.193 178.955 176.870 -0.180 0.000 1.073 225 L CA 1.668 56.361 54.840 -0.245 0.000 0.753 225 L CB -1.631 40.317 42.059 -0.185 0.000 0.890 225 L HN 0.197 nan 8.230 nan 0.000 0.432 226 T N -0.282 114.145 114.554 -0.212 0.000 2.684 226 T HA -0.231 4.117 4.350 -0.002 0.000 0.267 226 T C 1.892 176.518 174.700 -0.124 0.000 1.036 226 T CA 1.584 63.599 62.100 -0.142 0.000 1.148 226 T CB -0.474 68.308 68.868 -0.143 0.000 0.863 226 T HN 0.223 nan 8.240 nan 0.000 0.436 227 L N -0.061 121.029 121.223 -0.221 0.000 2.042 227 L HA -0.062 4.276 4.340 -0.002 0.000 0.210 227 L C 1.753 178.609 176.870 -0.024 0.000 1.076 227 L CA 1.663 56.394 54.840 -0.182 0.000 0.749 227 L CB -0.658 41.192 42.059 -0.347 0.000 0.893 227 L HN 0.364 nan 8.230 nan 0.000 0.432 228 W N -1.073 120.137 121.300 -0.151 0.000 3.180 228 W HA 0.216 4.875 4.660 -0.002 0.000 0.254 228 W C 1.498 178.020 176.519 0.004 0.000 1.318 228 W CA 0.455 57.732 57.345 -0.113 0.000 1.608 228 W CB -1.098 28.237 29.460 -0.209 0.000 1.124 228 W HN 0.127 nan 8.180 nan 0.000 0.694 229 T N -0.538 114.116 114.554 0.168 0.000 3.228 229 T HA 0.299 4.648 4.350 -0.002 0.000 0.278 229 T C 1.000 175.735 174.700 0.058 0.000 1.014 229 T CA 0.256 62.416 62.100 0.100 0.000 0.904 229 T CB -0.169 68.738 68.868 0.065 0.000 1.110 229 T HN -0.024 nan 8.240 nan 0.000 0.541 230 S N 0.848 116.587 115.700 0.064 0.000 0.000 230 S HA 0.663 5.131 4.470 -0.002 0.000 0.000 230 S C 0.273 174.898 174.600 0.042 0.000 0.000 230 S CA -0.004 58.219 58.200 0.038 0.000 0.000 230 S CB 0.157 63.378 63.200 0.035 0.000 0.000 230 S HN 0.503 nan 8.310 nan 0.000 0.000 231 D N -0.869 119.548 120.400 0.029 0.000 2.738 231 D HA 0.739 5.378 4.640 -0.002 0.000 0.237 231 D C 0.173 176.488 176.300 0.025 0.000 1.123 231 D CA 0.048 54.064 54.000 0.027 0.000 0.856 231 D CB 0.526 41.336 40.800 0.017 0.000 1.552 231 D HN 1.083 nan 8.370 nan 0.000 0.480 232 T N 0.000 114.570 114.554 0.026 0.000 3.816 232 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 232 T CA 0.000 62.114 62.100 0.024 0.000 1.349 232 T CB 0.000 68.883 68.868 0.024 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658