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 3fq3_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNIDAISIGS NPPEDVNVII EVPVGGQPIK YEMDKKAGAL IVDRFLYTPM DATA SEQUENCE TYPGNYGFVP HTLSEDGDPI DVLVCNTRPL IPGCVINVRP IGVLVMEDNS DATA SEQUENCE GKDEKIIAVP SPHLTRRYEK IHDYTDMPEI TLKQIAHFFE HYKDLEPGKW DATA SEQUENCE VKIGDWGDED YARKFIVEAI ERAK 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 2.225 120.941 118.700 0.025 0.000 2.555 2 N HA 0.486 5.226 4.740 -0.001 0.000 0.244 2 N C 0.466 176.008 175.510 0.053 0.000 1.114 2 N CA -0.432 52.640 53.050 0.038 0.000 0.963 2 N CB -0.265 38.241 38.487 0.031 0.000 1.276 2 N HN 0.752 nan 8.380 nan 0.000 0.510 3 I N -0.470 120.140 120.570 0.068 0.000 2.567 3 I HA -0.181 3.988 4.170 -0.001 0.000 0.257 3 I C 0.937 177.171 176.117 0.195 0.000 1.184 3 I CA 0.984 62.334 61.300 0.083 0.000 1.451 3 I CB 0.082 38.126 38.000 0.072 0.000 1.089 3 I HN 0.455 nan 8.210 nan 0.000 0.441 4 D N 1.072 121.588 120.400 0.193 0.000 2.264 4 D HA -0.077 4.563 4.640 -0.001 0.000 0.208 4 D C 2.170 178.528 176.300 0.096 0.000 0.966 4 D CA 0.999 55.104 54.000 0.175 0.000 0.864 4 D CB 0.060 40.902 40.800 0.069 0.000 0.933 4 D HN 0.298 nan 8.370 nan 0.000 0.499 5 A N -0.007 122.861 122.820 0.080 0.000 2.119 5 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 5 A C 1.047 178.670 177.584 0.065 0.000 1.153 5 A CA 0.245 52.312 52.037 0.049 0.000 0.692 5 A CB -0.276 18.742 19.000 0.030 0.000 0.799 5 A HN 0.169 nan 8.150 nan 0.000 0.458 6 I N 1.625 122.264 120.570 0.115 0.000 2.312 6 I HA 0.150 4.319 4.170 -0.001 0.000 0.291 6 I C 0.783 177.004 176.117 0.173 0.000 1.031 6 I CA -0.328 61.025 61.300 0.089 0.000 1.293 6 I CB 1.432 39.440 38.000 0.013 0.000 1.403 6 I HN 0.255 nan 8.210 nan 0.000 0.484 7 S N 5.891 121.649 115.700 0.097 0.000 2.614 7 S HA 0.339 4.808 4.470 -0.001 0.000 0.265 7 S C 1.152 175.822 174.600 0.117 0.000 1.303 7 S CA -0.569 57.695 58.200 0.107 0.000 1.000 7 S CB 0.993 64.216 63.200 0.040 0.000 0.935 7 S HN 0.555 nan 8.310 nan 0.000 0.551 8 I N 1.572 122.224 120.570 0.137 0.000 2.361 8 I HA 0.163 4.332 4.170 -0.001 0.000 0.251 8 I C 1.492 177.629 176.117 0.033 0.000 1.133 8 I CA 1.223 62.575 61.300 0.087 0.000 1.413 8 I CB -0.804 37.247 38.000 0.086 0.000 1.073 8 I HN 0.949 nan 8.210 nan 0.000 0.424 9 G N -1.554 107.264 108.800 0.029 0.000 2.316 9 G HA2 0.155 4.115 3.960 -0.001 0.000 0.296 9 G HA3 0.155 4.115 3.960 -0.001 0.000 0.296 9 G C -0.016 174.890 174.900 0.011 0.000 1.399 9 G CA -0.070 45.041 45.100 0.018 0.000 0.833 9 G HN -0.143 nan 8.290 nan 0.000 0.565 10 S N 0.045 115.748 115.700 0.005 0.000 2.338 10 S HA 0.008 4.478 4.470 -0.001 0.000 0.218 10 S C 0.857 175.456 174.600 -0.002 0.000 1.032 10 S CA 1.115 59.310 58.200 -0.009 0.000 0.999 10 S CB -0.127 63.056 63.200 -0.027 0.000 0.905 10 S HN 0.567 nan 8.310 nan 0.000 0.439 11 N N 1.438 120.142 118.700 0.007 0.000 2.752 11 N HA 0.314 5.054 4.740 -0.001 0.000 0.260 11 N C -3.261 172.261 175.510 0.019 0.000 1.562 11 N CA -1.006 52.051 53.050 0.011 0.000 0.788 11 N CB 1.278 39.772 38.487 0.012 0.000 1.192 11 N HN 0.193 nan 8.380 nan 0.000 0.503 12 P HA 0.157 nan 4.420 nan 0.000 0.268 12 P C -1.798 175.516 177.300 0.022 0.000 1.205 12 P CA -0.742 62.371 63.100 0.023 0.000 0.771 12 P CB 0.512 32.225 31.700 0.021 0.000 0.858 13 P HA 0.131 nan 4.420 nan 0.000 0.259 13 P C 0.851 178.178 177.300 0.045 0.000 1.530 13 P CA 0.119 63.241 63.100 0.037 0.000 1.022 13 P CB 0.315 32.039 31.700 0.041 0.000 1.514 14 E N 1.603 121.829 120.200 0.043 0.000 2.047 14 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 14 E C 0.320 176.950 176.600 0.051 0.000 0.987 14 E CA 0.875 57.307 56.400 0.054 0.000 0.799 14 E CB 0.123 29.855 29.700 0.052 0.000 0.752 14 E HN 0.348 nan 8.360 nan 0.000 0.449 15 D N -0.187 120.238 120.400 0.042 0.000 2.457 15 D HA 0.321 4.960 4.640 -0.001 0.000 0.240 15 D C -0.385 175.931 176.300 0.027 0.000 1.041 15 D CA -0.761 53.263 54.000 0.039 0.000 0.861 15 D CB 2.259 43.093 40.800 0.056 0.000 1.394 15 D HN 0.048 nan 8.370 nan 0.000 0.473 16 V N -1.411 118.511 119.914 0.013 0.000 3.040 16 V HA 0.578 4.697 4.120 -0.001 0.000 0.312 16 V C -0.710 175.369 176.094 -0.025 0.000 1.115 16 V CA -1.103 61.197 62.300 -0.001 0.000 0.998 16 V CB 1.842 33.663 31.823 -0.004 0.000 1.042 16 V HN 0.522 nan 8.190 nan 0.000 0.433 17 N N 1.431 120.105 118.700 -0.042 0.000 2.434 17 N HA 0.563 5.303 4.740 -0.001 0.000 0.272 17 N C -0.777 174.641 175.510 -0.152 0.000 1.040 17 N CA -0.136 52.866 53.050 -0.080 0.000 0.956 17 N CB 1.822 40.268 38.487 -0.068 0.000 1.108 17 N HN 0.665 nan 8.380 nan 0.000 0.481 18 V N 3.756 123.563 119.914 -0.178 0.000 2.417 18 V HA 0.425 4.544 4.120 -0.001 0.000 0.291 18 V C 0.527 176.427 176.094 -0.324 0.000 1.024 18 V CA -0.756 61.387 62.300 -0.261 0.000 0.861 18 V CB 1.419 33.123 31.823 -0.198 0.000 0.985 18 V HN 0.473 nan 8.190 nan 0.000 0.436 19 I N 5.686 125.929 120.570 -0.545 0.000 2.312 19 I HA 0.288 4.457 4.170 -0.001 0.000 0.291 19 I C -0.135 175.754 176.117 -0.380 0.000 1.031 19 I CA -0.271 60.717 61.300 -0.519 0.000 1.293 19 I CB 0.927 38.446 38.000 -0.803 0.000 1.403 19 I HN 0.354 nan 8.210 nan 0.000 0.484 20 I N 6.802 127.245 120.570 -0.212 0.000 2.474 20 I HA 0.101 4.271 4.170 -0.001 0.000 0.287 20 I C 1.100 177.164 176.117 -0.088 0.000 1.048 20 I CA 0.456 61.672 61.300 -0.140 0.000 1.383 20 I CB 1.036 38.969 38.000 -0.112 0.000 1.412 20 I HN 0.735 nan 8.210 nan 0.000 0.531 21 E N 3.718 123.892 120.200 -0.043 0.000 2.228 21 E HA 0.171 4.521 4.350 -0.001 0.000 0.197 21 E C -0.531 176.040 176.600 -0.049 0.000 0.909 21 E CA 0.472 56.853 56.400 -0.031 0.000 0.911 21 E CB 0.807 30.593 29.700 0.144 0.000 0.887 21 E HN 0.395 nan 8.360 nan 0.000 0.481 22 V N 3.104 122.985 119.914 -0.054 0.000 2.760 22 V HA 0.314 4.433 4.120 -0.001 0.000 0.309 22 V C -2.538 173.450 176.094 -0.176 0.000 1.077 22 V CA -2.004 60.205 62.300 -0.152 0.000 0.910 22 V CB 2.065 33.622 31.823 -0.444 0.000 1.008 22 V HN 0.038 nan 8.190 nan 0.000 0.424 23 P HA 0.226 nan 4.420 nan 0.000 0.278 23 P C -0.105 177.155 177.300 -0.067 0.000 1.258 23 P CA -0.216 62.838 63.100 -0.076 0.000 0.811 23 P CB 1.576 33.249 31.700 -0.044 0.000 1.063 24 V N 1.453 121.344 119.914 -0.039 0.000 2.720 24 V HA 0.207 4.327 4.120 -0.001 0.000 0.307 24 V C 1.548 177.633 176.094 -0.014 0.000 1.071 24 V CA 2.094 64.381 62.300 -0.023 0.000 1.199 24 V CB -0.718 31.096 31.823 -0.016 0.000 0.900 24 V HN 1.048 nan 8.190 nan 0.000 0.494 25 G N 3.768 112.560 108.800 -0.014 0.000 2.179 25 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.260 25 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.260 25 G C 0.648 175.562 174.900 0.024 0.000 0.977 25 G CA 0.322 45.419 45.100 -0.004 0.000 0.641 25 G HN 1.793 nan 8.290 nan 0.000 0.533 26 G N -0.524 108.309 108.800 0.056 0.000 2.527 26 G HA2 0.485 4.444 3.960 -0.001 0.000 0.248 26 G HA3 0.485 4.444 3.960 -0.001 0.000 0.248 26 G C 0.201 175.204 174.900 0.171 0.000 1.231 26 G CA -0.081 45.075 45.100 0.094 0.000 0.838 26 G HN 0.499 nan 8.290 nan 0.000 0.570 27 Q N 0.831 120.700 119.800 0.115 0.000 2.354 27 Q HA 0.168 4.507 4.340 -0.001 0.000 0.244 27 Q C -2.019 174.087 176.000 0.177 0.000 0.969 27 Q CA -1.298 54.559 55.803 0.089 0.000 0.885 27 Q CB 1.337 30.067 28.738 -0.013 0.000 1.241 27 Q HN 0.350 nan 8.270 nan 0.000 0.461 28 P HA 0.194 nan 4.420 nan 0.000 0.276 28 P C -0.882 176.448 177.300 0.051 0.000 1.264 28 P CA 0.545 63.778 63.100 0.222 0.000 0.769 28 P CB 0.300 32.092 31.700 0.153 0.000 0.840 29 I N 1.842 122.462 120.570 0.082 0.000 2.569 29 I HA 0.434 4.603 4.170 -0.001 0.000 0.290 29 I C 0.573 176.600 176.117 -0.150 0.000 1.088 29 I CA -1.009 60.183 61.300 -0.181 0.000 1.047 29 I CB 2.231 39.987 38.000 -0.406 0.000 1.237 29 I HN 0.141 nan 8.210 nan 0.000 0.421 30 K N 5.074 125.387 120.400 -0.145 0.000 2.118 30 K HA 0.695 5.014 4.320 -0.001 0.000 0.267 30 K C -1.562 174.868 176.600 -0.284 0.000 0.991 30 K CA -0.093 56.160 56.287 -0.056 0.000 0.916 30 K CB 0.910 33.448 32.500 0.063 0.000 1.041 30 K HN 0.492 nan 8.250 nan 0.000 0.455 31 Y N -0.703 119.681 120.300 0.141 0.000 2.570 31 Y HA 0.591 5.141 4.550 -0.001 0.000 0.345 31 Y C 0.724 176.647 175.900 0.040 0.000 1.014 31 Y CA -0.558 57.595 58.100 0.087 0.000 1.063 31 Y CB 2.274 40.781 38.460 0.077 0.000 1.272 31 Y HN 0.755 nan 8.280 nan 0.000 0.477 32 E N 1.511 121.821 120.200 0.184 0.000 2.199 32 E HA 0.660 5.009 4.350 -0.001 0.000 0.269 32 E C -1.306 175.302 176.600 0.014 0.000 0.899 32 E CA -1.145 55.283 56.400 0.046 0.000 0.772 32 E CB 1.909 31.626 29.700 0.028 0.000 1.155 32 E HN 0.628 nan 8.360 nan 0.000 0.408 33 M N 2.778 122.305 119.600 -0.122 0.000 2.120 33 M HA 0.218 4.697 4.480 -0.001 0.000 0.354 33 M C -0.513 175.753 176.300 -0.058 0.000 1.287 33 M CA -0.707 54.533 55.300 -0.100 0.000 1.103 33 M CB 1.231 33.706 32.600 -0.208 0.000 1.623 33 M HN 0.564 nan 8.290 nan 0.000 0.471 34 D N 4.788 125.184 120.400 -0.007 0.000 2.336 34 D HA 0.192 4.831 4.640 -0.001 0.000 0.249 34 D C 0.706 177.013 176.300 0.012 0.000 1.213 34 D CA 0.276 54.278 54.000 0.004 0.000 0.870 34 D CB 1.191 42.002 40.800 0.018 0.000 1.076 34 D HN 0.841 nan 8.370 nan 0.000 0.483 35 K N 3.703 124.109 120.400 0.010 0.000 2.057 35 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 35 K C 2.265 178.885 176.600 0.033 0.000 1.049 35 K CA 2.099 58.403 56.287 0.030 0.000 0.931 35 K CB -1.117 31.403 32.500 0.034 0.000 0.714 35 K HN 0.563 nan 8.250 nan 0.000 0.440 36 K N 0.415 120.830 120.400 0.026 0.000 2.148 36 K HA 0.348 4.668 4.320 -0.001 0.000 0.204 36 K C 2.554 179.168 176.600 0.023 0.000 1.050 36 K CA 1.698 57.999 56.287 0.024 0.000 0.942 36 K CB -0.889 31.622 32.500 0.020 0.000 0.724 36 K HN 0.758 nan 8.250 nan 0.000 0.446 37 A N -0.608 122.226 122.820 0.023 0.000 2.030 37 A HA 0.439 4.759 4.320 -0.001 0.000 0.215 37 A C 2.126 179.723 177.584 0.023 0.000 1.164 37 A CA 1.132 53.182 52.037 0.022 0.000 0.697 37 A CB -0.542 18.472 19.000 0.022 0.000 0.827 37 A HN 1.589 nan 8.150 nan 0.000 0.457 38 G N -1.193 107.624 108.800 0.027 0.000 2.323 38 G HA2 0.173 4.132 3.960 -0.001 0.000 0.292 38 G HA3 0.173 4.132 3.960 -0.001 0.000 0.292 38 G C 0.132 175.045 174.900 0.022 0.000 1.040 38 G CA 0.647 45.765 45.100 0.030 0.000 0.942 38 G HN 1.705 nan 8.290 nan 0.000 0.506 39 A N -0.275 122.557 122.820 0.020 0.000 2.486 39 A HA 0.787 5.106 4.320 -0.001 0.000 0.300 39 A C -0.043 177.545 177.584 0.007 0.000 1.048 39 A CA -0.752 51.291 52.037 0.010 0.000 0.696 39 A CB 1.264 20.275 19.000 0.018 0.000 1.278 39 A HN 0.753 nan 8.150 nan 0.000 0.405 40 L N 3.047 124.252 121.223 -0.030 0.000 2.361 40 L HA 0.251 4.591 4.340 -0.001 0.000 0.278 40 L C -0.590 176.328 176.870 0.081 0.000 1.113 40 L CA -0.260 54.543 54.840 -0.062 0.000 0.849 40 L CB 0.399 42.252 42.059 -0.342 0.000 1.155 40 L HN 0.462 nan 8.230 nan 0.000 0.452 41 I N 4.429 125.111 120.570 0.188 0.000 2.354 41 I HA 0.212 4.381 4.170 -0.001 0.000 0.292 41 I C 0.345 176.663 176.117 0.335 0.000 0.989 41 I CA -0.713 60.718 61.300 0.218 0.000 1.188 41 I CB 1.510 39.586 38.000 0.126 0.000 1.342 41 I HN 0.140 nan 8.210 nan 0.000 0.457 42 V N 6.328 126.416 119.914 0.289 0.000 2.599 42 V HA -0.069 4.051 4.120 -0.001 0.000 0.300 42 V C 1.044 177.195 176.094 0.094 0.000 1.034 42 V CA 0.595 62.990 62.300 0.157 0.000 1.115 42 V CB 0.687 32.640 31.823 0.217 0.000 0.934 42 V HN 0.907 nan 8.190 nan 0.000 0.485 43 D N 2.879 123.289 120.400 0.017 0.000 2.531 43 D HA 0.188 4.827 4.640 -0.001 0.000 0.263 43 D C 0.655 176.979 176.300 0.041 0.000 1.057 43 D CA -0.154 53.868 54.000 0.037 0.000 0.909 43 D CB 0.627 41.453 40.800 0.044 0.000 1.236 43 D HN 0.492 nan 8.370 nan 0.000 0.494 44 R N -0.298 120.231 120.500 0.049 0.000 2.579 44 R HA 0.302 4.642 4.340 -0.001 0.000 0.260 44 R C -2.129 174.288 176.300 0.196 0.000 1.103 44 R CA -0.494 55.670 56.100 0.106 0.000 0.942 44 R CB 0.166 30.491 30.300 0.041 0.000 1.251 44 R HN -0.075 nan 8.270 nan 0.000 0.450 45 F N 4.998 124.884 119.950 -0.106 0.000 2.420 45 F HA 0.423 4.949 4.527 -0.001 0.000 0.352 45 F C 0.212 175.837 175.800 -0.291 0.000 1.108 45 F CA -0.723 57.141 58.000 -0.226 0.000 1.162 45 F CB 0.946 39.801 39.000 -0.242 0.000 1.118 45 F HN 0.141 nan 8.300 nan 0.000 0.510 46 L N 3.906 124.993 121.223 -0.226 0.000 2.344 46 L HA 0.292 4.632 4.340 -0.001 0.000 0.272 46 L C -0.449 176.173 176.870 -0.414 0.000 1.035 46 L CA -0.684 54.034 54.840 -0.204 0.000 0.807 46 L CB 1.378 43.346 42.059 -0.152 0.000 1.237 46 L HN 0.632 nan 8.230 nan 0.000 0.442 47 Y N -1.050 119.251 120.300 0.001 0.000 2.531 47 Y HA 0.073 4.623 4.550 -0.001 0.000 0.249 47 Y C 1.182 177.079 175.900 -0.005 0.000 1.168 47 Y CA -0.630 57.478 58.100 0.013 0.000 1.226 47 Y CB 0.479 38.950 38.460 0.019 0.000 1.177 47 Y HN 0.550 nan 8.280 nan 0.000 0.527 48 T N -0.016 114.570 114.554 0.052 0.000 2.898 48 T HA 0.136 4.486 4.350 -0.001 0.000 0.301 48 T C -2.315 172.403 174.700 0.031 0.000 1.049 48 T CA -1.684 60.432 62.100 0.027 0.000 1.095 48 T CB 1.144 69.997 68.868 -0.025 0.000 0.976 48 T HN 0.015 nan 8.240 nan 0.000 0.539 49 P HA 0.321 nan 4.420 nan 0.000 0.219 49 P C -0.850 176.479 177.300 0.048 0.000 1.832 49 P CA -0.177 62.947 63.100 0.040 0.000 1.014 49 P CB -0.198 31.525 31.700 0.037 0.000 1.939 50 M N 0.815 120.451 119.600 0.060 0.000 2.658 50 M HA 0.516 4.995 4.480 -0.001 0.000 0.295 50 M C -0.002 176.375 176.300 0.128 0.000 1.248 50 M CA -0.481 54.888 55.300 0.114 0.000 0.843 50 M CB 2.961 35.632 32.600 0.118 0.000 1.749 50 M HN -0.036 nan 8.290 nan 0.000 0.464 51 T N -2.068 112.552 114.554 0.110 0.000 2.893 51 T HA 0.544 4.893 4.350 -0.001 0.000 0.293 51 T C -0.960 173.513 174.700 -0.377 0.000 1.027 51 T CA -0.714 61.374 62.100 -0.020 0.000 0.988 51 T CB 0.851 69.713 68.868 -0.012 0.000 1.043 51 T HN 0.416 nan 8.240 nan 0.000 0.461 52 Y N 3.559 123.498 120.300 -0.601 0.000 2.717 52 Y HA 0.187 4.736 4.550 -0.001 0.000 0.330 52 Y C -0.963 174.552 175.900 -0.642 0.000 1.217 52 Y CA -1.054 56.398 58.100 -1.080 0.000 1.506 52 Y CB 0.742 38.816 38.460 -0.644 0.000 1.268 52 Y HN 0.529 nan 8.280 nan 0.000 0.561 53 P HA 0.142 nan 4.420 nan 0.000 0.255 53 P C 0.272 177.537 177.300 -0.059 0.000 1.248 53 P CA 0.726 63.703 63.100 -0.204 0.000 0.807 53 P CB 0.753 32.364 31.700 -0.148 0.000 1.150 54 G N -0.439 108.345 108.800 -0.026 0.000 2.606 54 G HA2 0.226 4.185 3.960 -0.001 0.000 0.300 54 G HA3 0.226 4.185 3.960 -0.001 0.000 0.300 54 G C -1.407 173.514 174.900 0.035 0.000 1.360 54 G CA -0.597 44.520 45.100 0.029 0.000 0.783 54 G HN -0.146 nan 8.290 nan 0.000 0.484 55 N N -0.139 118.574 118.700 0.021 0.000 2.514 55 N HA 0.329 5.069 4.740 -0.001 0.000 0.277 55 N C -1.555 173.999 175.510 0.072 0.000 1.126 55 N CA 0.190 53.241 53.050 0.002 0.000 0.978 55 N CB 1.871 40.337 38.487 -0.035 0.000 1.106 55 N HN 0.458 nan 8.380 nan 0.000 0.461 56 Y N 0.481 120.703 120.300 -0.129 0.000 2.409 56 Y HA 0.617 5.167 4.550 -0.001 0.000 0.343 56 Y C 0.113 175.991 175.900 -0.037 0.000 0.973 56 Y CA -0.364 57.697 58.100 -0.065 0.000 1.064 56 Y CB 1.335 39.704 38.460 -0.152 0.000 1.207 56 Y HN 0.630 nan 8.280 nan 0.000 0.452 57 G N 3.636 112.105 108.800 -0.552 0.000 2.494 57 G HA2 0.452 4.412 3.960 -0.001 0.000 0.308 57 G HA3 0.452 4.412 3.960 -0.001 0.000 0.308 57 G C -2.039 172.693 174.900 -0.280 0.000 1.263 57 G CA -0.524 44.365 45.100 -0.351 0.000 0.840 57 G HN 0.830 nan 8.290 nan 0.000 0.479 58 F N -1.135 118.663 119.950 -0.253 0.000 2.603 58 F HA 0.838 5.364 4.527 -0.001 0.000 0.317 58 F C -0.790 174.930 175.800 -0.134 0.000 1.066 58 F CA -1.518 56.371 58.000 -0.185 0.000 0.941 58 F CB 1.895 40.813 39.000 -0.137 0.000 1.291 58 F HN 0.361 nan 8.300 nan 0.000 0.472 59 V N 3.614 123.493 119.914 -0.060 0.000 2.383 59 V HA 0.400 4.520 4.120 -0.001 0.000 0.275 59 V C -1.978 174.096 176.094 -0.034 0.000 1.036 59 V CA -1.818 60.406 62.300 -0.128 0.000 0.889 59 V CB 1.036 32.838 31.823 -0.035 0.000 0.985 59 V HN 0.648 nan 8.190 nan 0.000 0.459 60 P HA 0.132 nan 4.420 nan 0.000 0.272 60 P C -0.220 176.895 177.300 -0.308 0.000 1.240 60 P CA 0.195 63.117 63.100 -0.297 0.000 0.791 60 P CB 0.258 31.578 31.700 -0.633 0.000 0.978 61 H N -2.586 116.529 119.070 0.076 0.000 2.791 61 H HA -0.114 4.442 4.556 -0.001 0.000 0.302 61 H C 0.282 175.625 175.328 0.025 0.000 1.198 61 H CA 1.275 57.346 56.048 0.038 0.000 1.145 61 H CB -2.808 26.966 29.762 0.020 0.000 1.385 61 H HN 0.660 nan 8.280 nan 0.000 0.409 62 T N -2.378 112.226 114.554 0.083 0.000 2.896 62 T HA 0.703 5.052 4.350 -0.001 0.000 0.297 62 T C -0.481 174.234 174.700 0.025 0.000 1.108 62 T CA -1.112 61.014 62.100 0.043 0.000 1.004 62 T CB 3.167 72.056 68.868 0.035 0.000 1.159 62 T HN 0.109 nan 8.240 nan 0.000 0.499 63 L N 2.223 123.437 121.223 -0.014 0.000 2.505 63 L HA 0.628 4.967 4.340 -0.001 0.000 0.266 63 L C 0.231 177.063 176.870 -0.064 0.000 0.954 63 L CA -0.145 54.682 54.840 -0.023 0.000 0.852 63 L CB 2.310 44.358 42.059 -0.017 0.000 1.282 63 L HN 1.149 nan 8.230 nan 0.000 0.403 64 S N 1.783 117.460 115.700 -0.038 0.000 2.661 64 S HA 0.359 4.828 4.470 -0.001 0.000 0.265 64 S C 0.809 175.383 174.600 -0.042 0.000 1.225 64 S CA -0.261 57.908 58.200 -0.051 0.000 0.986 64 S CB 0.782 64.002 63.200 0.034 0.000 1.008 64 S HN 0.698 nan 8.310 nan 0.000 0.565 65 E N 0.234 120.414 120.200 -0.034 0.000 2.150 65 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 65 E C 0.647 177.247 176.600 -0.000 0.000 0.985 65 E CA 1.128 57.517 56.400 -0.018 0.000 0.814 65 E CB -0.172 29.524 29.700 -0.007 0.000 0.752 65 E HN 0.598 nan 8.360 nan 0.000 0.466 66 D N -0.564 119.845 120.400 0.015 0.000 2.378 66 D HA 0.005 4.644 4.640 -0.001 0.000 0.227 66 D C 1.057 177.363 176.300 0.011 0.000 1.012 66 D CA 0.884 54.895 54.000 0.018 0.000 0.905 66 D CB 0.299 41.118 40.800 0.032 0.000 0.895 66 D HN 0.330 nan 8.370 nan 0.000 0.532 67 G N 0.689 109.491 108.800 0.003 0.000 2.159 67 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.256 67 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.256 67 G C -0.189 174.709 174.900 -0.004 0.000 0.977 67 G CA -0.033 45.066 45.100 -0.002 0.000 0.652 67 G HN 0.278 nan 8.290 nan 0.000 0.531 68 D N 0.504 120.905 120.400 0.002 0.000 2.350 68 D HA 0.514 5.154 4.640 -0.001 0.000 0.238 68 D C -2.459 173.844 176.300 0.004 0.000 0.989 68 D CA -1.407 52.588 54.000 -0.009 0.000 0.921 68 D CB 1.712 42.512 40.800 0.000 0.000 1.297 68 D HN 0.012 nan 8.370 nan 0.000 0.490 69 P HA 0.063 nan 4.420 nan 0.000 0.268 69 P C 0.011 177.366 177.300 0.093 0.000 1.208 69 P CA -0.196 62.938 63.100 0.058 0.000 0.777 69 P CB 0.385 32.159 31.700 0.123 0.000 0.875 70 I N -1.415 119.228 120.570 0.121 0.000 2.638 70 I HA 0.332 4.501 4.170 -0.001 0.000 0.286 70 I C -0.269 175.923 176.117 0.126 0.000 1.088 70 I CA -0.151 61.244 61.300 0.158 0.000 1.397 70 I CB 0.419 38.554 38.000 0.224 0.000 1.414 70 I HN 0.079 nan 8.210 nan 0.000 0.566 71 D N 5.083 125.535 120.400 0.087 0.000 2.181 71 D HA 0.577 5.217 4.640 -0.001 0.000 0.248 71 D C -0.582 175.679 176.300 -0.065 0.000 1.020 71 D CA -0.190 53.792 54.000 -0.030 0.000 0.891 71 D CB 2.570 43.394 40.800 0.039 0.000 1.187 71 D HN 0.365 nan 8.370 nan 0.000 0.443 72 V N 2.305 122.117 119.914 -0.170 0.000 2.623 72 V HA 0.214 4.334 4.120 -0.001 0.000 0.304 72 V C -0.510 175.571 176.094 -0.022 0.000 1.054 72 V CA -0.897 61.356 62.300 -0.079 0.000 0.882 72 V CB 2.544 34.318 31.823 -0.081 0.000 1.002 72 V HN 0.370 nan 8.190 nan 0.000 0.424 73 L N 6.085 127.386 121.223 0.129 0.000 2.265 73 L HA 0.565 4.905 4.340 -0.001 0.000 0.289 73 L C -0.502 176.431 176.870 0.104 0.000 1.033 73 L CA -0.091 54.895 54.840 0.244 0.000 0.814 73 L CB 1.596 43.874 42.059 0.365 0.000 1.203 73 L HN 0.510 nan 8.230 nan 0.000 0.423 74 V N 5.426 125.369 119.914 0.047 0.000 2.368 74 V HA 0.124 4.244 4.120 -0.001 0.000 0.266 74 V C 0.641 176.710 176.094 -0.041 0.000 1.045 74 V CA -0.495 61.780 62.300 -0.041 0.000 0.899 74 V CB 0.826 32.598 31.823 -0.085 0.000 1.006 74 V HN 0.876 nan 8.190 nan 0.000 0.470 75 C N 6.168 125.425 119.300 -0.071 0.000 2.687 75 C HA 0.230 4.689 4.460 -0.001 0.000 0.465 75 C C 1.260 176.185 174.990 -0.109 0.000 1.304 75 C CA -1.157 57.838 59.018 -0.039 0.000 1.620 75 C CB -2.344 25.405 27.740 0.014 0.000 2.212 75 C HN 0.947 nan 8.230 nan 0.000 0.616 76 N N 0.448 119.061 118.700 -0.145 0.000 2.495 76 N HA 0.227 4.967 4.740 -0.001 0.000 0.294 76 N C 0.747 176.284 175.510 0.045 0.000 1.276 76 N CA 0.369 53.380 53.050 -0.065 0.000 0.973 76 N CB 0.525 38.927 38.487 -0.142 0.000 1.143 76 N HN 0.322 nan 8.380 nan 0.000 0.589 77 T N -3.802 110.806 114.554 0.090 0.000 2.999 77 T HA 0.104 4.453 4.350 -0.001 0.000 0.247 77 T C 0.874 175.592 174.700 0.031 0.000 1.012 77 T CA -0.343 61.792 62.100 0.058 0.000 1.048 77 T CB 0.035 68.943 68.868 0.066 0.000 1.020 77 T HN 0.697 nan 8.240 nan 0.000 0.478 78 R N 2.121 122.640 120.500 0.031 0.000 2.441 78 R HA 0.540 4.879 4.340 -0.001 0.000 0.284 78 R C -3.080 173.218 176.300 -0.002 0.000 1.070 78 R CA -1.757 54.350 56.100 0.013 0.000 1.047 78 R CB -0.227 30.082 30.300 0.014 0.000 1.016 78 R HN 0.042 nan 8.270 nan 0.000 0.477 79 P HA 0.063 nan 4.420 nan 0.000 0.271 79 P C -0.761 176.525 177.300 -0.023 0.000 1.216 79 P CA -0.006 63.084 63.100 -0.017 0.000 0.776 79 P CB 0.652 32.344 31.700 -0.014 0.000 0.881 80 L N 2.835 124.038 121.223 -0.034 0.000 2.334 80 L HA 0.490 4.829 4.340 -0.001 0.000 0.270 80 L C 0.519 177.363 176.870 -0.044 0.000 1.018 80 L CA -1.166 53.649 54.840 -0.041 0.000 0.811 80 L CB 0.947 42.974 42.059 -0.054 0.000 1.271 80 L HN 0.213 nan 8.230 nan 0.000 0.443 81 I N 2.274 122.818 120.570 -0.045 0.000 2.496 81 I HA 0.143 4.312 4.170 -0.001 0.000 0.285 81 I C -2.008 174.072 176.117 -0.062 0.000 1.080 81 I CA -1.594 59.678 61.300 -0.046 0.000 1.404 81 I CB 0.598 38.574 38.000 -0.041 0.000 1.403 81 I HN 0.256 nan 8.210 nan 0.000 0.539 82 P HA 0.049 nan 4.420 nan 0.000 0.264 82 P C 0.803 178.050 177.300 -0.088 0.000 1.193 82 P CA 0.616 63.660 63.100 -0.093 0.000 0.763 82 P CB 0.634 32.265 31.700 -0.115 0.000 0.810 83 G N 1.333 110.077 108.800 -0.092 0.000 2.217 83 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.246 83 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.246 83 G C 0.483 175.336 174.900 -0.078 0.000 0.990 83 G CA -0.002 45.052 45.100 -0.077 0.000 0.627 83 G HN 0.868 nan 8.290 nan 0.000 0.522 84 C N 0.243 119.495 119.300 -0.079 0.000 2.639 84 C HA 0.796 5.256 4.460 -0.001 0.000 0.360 84 C C 0.920 175.848 174.990 -0.104 0.000 1.351 84 C CA -0.568 58.404 59.018 -0.077 0.000 2.408 84 C CB 1.046 28.747 27.740 -0.064 0.000 2.517 84 C HN 0.837 nan 8.230 nan 0.000 0.696 85 V N 2.754 122.612 119.914 -0.093 0.000 2.495 85 V HA 0.547 4.667 4.120 -0.001 0.000 0.298 85 V C -0.059 175.983 176.094 -0.087 0.000 1.031 85 V CA -0.306 61.928 62.300 -0.110 0.000 0.871 85 V CB 1.245 33.011 31.823 -0.096 0.000 0.988 85 V HN 0.929 nan 8.190 nan 0.000 0.432 86 I N 3.607 124.116 120.570 -0.102 0.000 2.498 86 I HA 0.504 4.674 4.170 -0.001 0.000 0.290 86 I C -0.344 175.726 176.117 -0.079 0.000 1.032 86 I CA -0.573 60.675 61.300 -0.087 0.000 1.073 86 I CB 1.807 39.747 38.000 -0.099 0.000 1.251 86 I HN 0.742 nan 8.210 nan 0.000 0.426 87 N N 6.246 124.917 118.700 -0.049 0.000 2.458 87 N HA 0.487 5.226 4.740 -0.001 0.000 0.270 87 N C -0.929 174.552 175.510 -0.049 0.000 1.102 87 N CA -0.282 52.761 53.050 -0.012 0.000 0.967 87 N CB 1.076 39.627 38.487 0.106 0.000 1.078 87 N HN 0.421 nan 8.380 nan 0.000 0.471 88 V N 0.977 120.866 119.914 -0.041 0.000 3.102 88 V HA 0.667 4.787 4.120 -0.001 0.000 0.312 88 V C -0.556 175.523 176.094 -0.026 0.000 1.135 88 V CA -1.140 61.124 62.300 -0.061 0.000 1.022 88 V CB 2.008 33.781 31.823 -0.084 0.000 1.056 88 V HN 0.514 nan 8.190 nan 0.000 0.436 89 R N 1.936 122.414 120.500 -0.037 0.000 2.265 89 R HA 0.496 4.835 4.340 -0.001 0.000 0.328 89 R C -2.774 173.524 176.300 -0.003 0.000 0.969 89 R CA -1.793 54.301 56.100 -0.010 0.000 0.832 89 R CB 1.793 32.080 30.300 -0.022 0.000 1.139 89 R HN 0.554 nan 8.270 nan 0.000 0.457 90 P HA 0.013 nan 4.420 nan 0.000 0.268 90 P C 0.449 177.793 177.300 0.073 0.000 1.204 90 P CA 0.301 63.428 63.100 0.046 0.000 0.768 90 P CB 0.472 32.207 31.700 0.058 0.000 0.842 91 I N 0.150 120.776 120.570 0.094 0.000 4.439 91 I HA 0.577 4.746 4.170 -0.001 0.000 0.331 91 I C 0.511 176.760 176.117 0.220 0.000 1.345 91 I CA -0.112 61.268 61.300 0.134 0.000 1.193 91 I CB 0.752 38.810 38.000 0.097 0.000 1.221 91 I HN 0.387 nan 8.210 nan 0.000 0.429 92 G N 0.630 109.559 108.800 0.215 0.000 2.349 92 G HA2 0.516 4.475 3.960 -0.001 0.000 0.294 92 G HA3 0.516 4.475 3.960 -0.001 0.000 0.294 92 G C -1.944 173.066 174.900 0.184 0.000 1.380 92 G CA -0.422 44.844 45.100 0.276 0.000 0.811 92 G HN -0.066 nan 8.290 nan 0.000 0.519 93 V N 0.372 120.388 119.914 0.171 0.000 2.623 93 V HA 0.530 4.649 4.120 -0.001 0.000 0.304 93 V C -0.662 175.358 176.094 -0.123 0.000 1.054 93 V CA -0.719 61.587 62.300 0.009 0.000 0.882 93 V CB 1.639 33.460 31.823 -0.004 0.000 1.002 93 V HN 0.857 nan 8.190 nan 0.000 0.424 94 L N 6.480 127.502 121.223 -0.335 0.000 2.325 94 L HA 0.511 4.850 4.340 -0.001 0.000 0.284 94 L C -0.300 176.259 176.870 -0.519 0.000 1.089 94 L CA 0.469 54.834 54.840 -0.792 0.000 0.836 94 L CB 1.056 42.664 42.059 -0.752 0.000 1.184 94 L HN 0.483 nan 8.230 nan 0.000 0.444 95 V N 7.262 126.876 119.914 -0.500 0.000 2.370 95 V HA 0.490 4.610 4.120 -0.001 0.000 0.283 95 V C 0.248 176.177 176.094 -0.274 0.000 1.023 95 V CA -0.352 61.770 62.300 -0.297 0.000 0.857 95 V CB 1.250 32.939 31.823 -0.223 0.000 0.985 95 V HN 0.799 nan 8.190 nan 0.000 0.443 96 M N 3.250 122.733 119.600 -0.194 0.000 2.530 96 M HA 0.630 5.109 4.480 -0.001 0.000 0.307 96 M C -0.027 176.218 176.300 -0.092 0.000 1.161 96 M CA -0.398 54.810 55.300 -0.153 0.000 0.903 96 M CB 2.303 34.818 32.600 -0.141 0.000 1.711 96 M HN 0.688 nan 8.290 nan 0.000 0.451 97 E N 1.864 122.016 120.200 -0.080 0.000 2.134 97 E HA 0.506 4.856 4.350 -0.001 0.000 0.278 97 E C -1.325 175.244 176.600 -0.051 0.000 0.959 97 E CA -0.878 55.491 56.400 -0.052 0.000 0.783 97 E CB 0.772 30.445 29.700 -0.045 0.000 1.095 97 E HN 0.676 nan 8.360 nan 0.000 0.399 98 D N -0.108 120.270 120.400 -0.037 0.000 2.689 98 D HA 0.134 4.774 4.640 -0.001 0.000 0.255 98 D C 1.084 177.367 176.300 -0.029 0.000 1.113 98 D CA -0.097 53.880 54.000 -0.038 0.000 1.115 98 D CB 0.185 40.965 40.800 -0.033 0.000 1.334 98 D HN 0.347 nan 8.370 nan 0.000 0.621 99 N N -0.367 118.314 118.700 -0.032 0.000 2.182 99 N HA -0.292 4.447 4.740 -0.001 0.000 0.192 99 N C 1.454 176.954 175.510 -0.016 0.000 1.007 99 N CA 2.104 55.139 53.050 -0.025 0.000 0.873 99 N CB -0.703 37.766 38.487 -0.031 0.000 0.998 99 N HN 0.564 nan 8.380 nan 0.000 0.436 100 S N -0.106 115.587 115.700 -0.012 0.000 2.593 100 S HA 0.468 4.937 4.470 -0.001 0.000 0.217 100 S C 1.310 175.911 174.600 0.002 0.000 0.966 100 S CA 0.700 58.898 58.200 -0.003 0.000 0.914 100 S CB -0.179 63.023 63.200 0.005 0.000 0.776 100 S HN 0.874 nan 8.310 nan 0.000 0.523 101 G N 0.538 109.337 108.800 -0.003 0.000 2.947 101 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.251 101 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.251 101 G C -0.169 174.731 174.900 0.000 0.000 1.481 101 G CA -0.025 45.075 45.100 0.001 0.000 1.006 101 G HN 0.658 nan 8.290 nan 0.000 0.561 102 K N 1.353 121.761 120.400 0.014 0.000 2.235 102 K HA 0.561 4.880 4.320 -0.001 0.000 0.266 102 K C -1.782 174.833 176.600 0.026 0.000 0.980 102 K CA -0.448 55.849 56.287 0.017 0.000 0.849 102 K CB 1.395 33.920 32.500 0.042 0.000 1.098 102 K HN 0.445 nan 8.250 nan 0.000 0.445 103 D N 3.134 123.532 120.400 -0.003 0.000 2.649 103 D HA 0.255 4.895 4.640 -0.001 0.000 0.249 103 D C -1.473 174.787 176.300 -0.067 0.000 1.112 103 D CA -0.293 53.704 54.000 -0.005 0.000 0.850 103 D CB 1.333 42.130 40.800 -0.004 0.000 1.399 103 D HN 0.466 nan 8.370 nan 0.000 0.503 104 E N 2.510 122.668 120.200 -0.071 0.000 2.246 104 E HA 0.386 4.736 4.350 -0.001 0.000 0.266 104 E C -0.764 175.682 176.600 -0.258 0.000 0.880 104 E CA -0.840 55.433 56.400 -0.213 0.000 0.762 104 E CB 2.218 31.744 29.700 -0.291 0.000 1.180 104 E HN 0.174 nan 8.360 nan 0.000 0.416 105 K N 3.039 123.245 120.400 -0.323 0.000 2.413 105 K HA 0.433 4.753 4.320 -0.001 0.000 0.257 105 K C -0.371 176.092 176.600 -0.228 0.000 0.946 105 K CA -0.634 55.488 56.287 -0.276 0.000 0.823 105 K CB 1.826 34.065 32.500 -0.434 0.000 1.109 105 K HN 0.381 nan 8.250 nan 0.000 0.427 106 I N 3.870 124.341 120.570 -0.164 0.000 2.648 106 I HA 0.020 4.190 4.170 -0.001 0.000 0.284 106 I C 0.188 176.309 176.117 0.007 0.000 1.153 106 I CA -0.078 61.171 61.300 -0.085 0.000 1.426 106 I CB 0.337 38.312 38.000 -0.042 0.000 1.381 106 I HN 0.304 nan 8.210 nan 0.000 0.571 107 I N 5.448 126.061 120.570 0.071 0.000 2.412 107 I HA 0.672 4.842 4.170 -0.001 0.000 0.296 107 I C 0.234 176.394 176.117 0.073 0.000 0.987 107 I CA -0.313 61.059 61.300 0.121 0.000 1.180 107 I CB 1.237 39.374 38.000 0.229 0.000 1.340 107 I HN 0.659 nan 8.210 nan 0.000 0.455 108 A N 5.753 128.590 122.820 0.028 0.000 2.587 108 A HA 0.850 5.169 4.320 -0.001 0.000 0.293 108 A C -0.988 176.537 177.584 -0.098 0.000 1.087 108 A CA -0.557 51.468 52.037 -0.022 0.000 0.692 108 A CB 1.978 20.959 19.000 -0.032 0.000 1.291 108 A HN 0.535 nan 8.150 nan 0.000 0.407 109 V N -2.004 117.822 119.914 -0.147 0.000 2.815 109 V HA 0.792 4.912 4.120 -0.001 0.000 0.314 109 V C -3.006 172.916 176.094 -0.287 0.000 1.064 109 V CA -2.883 59.220 62.300 -0.328 0.000 0.952 109 V CB 1.373 33.006 31.823 -0.317 0.000 1.020 109 V HN 0.624 nan 8.190 nan 0.000 0.439 110 P HA 0.131 nan 4.420 nan 0.000 0.265 110 P C -0.008 177.212 177.300 -0.134 0.000 1.187 110 P CA 0.595 63.559 63.100 -0.226 0.000 0.766 110 P CB 0.352 31.935 31.700 -0.195 0.000 0.820 111 S N 4.812 120.429 115.700 -0.139 0.000 2.585 111 S HA 0.133 4.602 4.470 -0.001 0.000 0.273 111 S C -1.183 173.349 174.600 -0.112 0.000 1.339 111 S CA -0.722 57.425 58.200 -0.089 0.000 1.028 111 S CB -0.048 63.139 63.200 -0.022 0.000 0.906 111 S HN 0.445 nan 8.310 nan 0.000 0.528 112 P HA -0.099 nan 4.420 nan 0.000 0.230 112 P C 0.913 178.236 177.300 0.037 0.000 1.158 112 P CA 0.895 64.009 63.100 0.023 0.000 0.769 112 P CB -0.266 31.465 31.700 0.051 0.000 0.807 113 H N -0.946 118.132 119.070 0.014 0.000 2.556 113 H HA 0.149 4.704 4.556 -0.001 0.000 0.268 113 H C 1.367 176.702 175.328 0.012 0.000 0.996 113 H CA 0.314 56.369 56.048 0.011 0.000 1.157 113 H CB -0.780 28.986 29.762 0.006 0.000 1.355 113 H HN 0.184 nan 8.280 nan 0.000 0.597 114 L N 0.230 121.248 121.223 -0.341 0.000 2.408 114 L HA 0.164 4.504 4.340 -0.001 0.000 0.215 114 L C 0.758 177.585 176.870 -0.072 0.000 1.081 114 L CA 0.669 55.377 54.840 -0.220 0.000 0.840 114 L CB 0.609 42.503 42.059 -0.276 0.000 1.002 114 L HN 0.265 nan 8.230 nan 0.000 0.468 115 T N -1.725 112.808 114.554 -0.035 0.000 2.893 115 T HA 0.255 4.604 4.350 -0.001 0.000 0.337 115 T C -0.031 174.672 174.700 0.006 0.000 1.587 115 T CA -0.642 61.461 62.100 0.005 0.000 1.066 115 T CB 1.369 70.272 68.868 0.058 0.000 1.414 115 T HN 0.027 nan 8.240 nan 0.000 0.488 116 R N 0.976 121.465 120.500 -0.018 0.000 2.299 116 R HA 0.164 4.503 4.340 -0.001 0.000 0.197 116 R C 2.329 178.575 176.300 -0.090 0.000 0.971 116 R CA 0.273 56.353 56.100 -0.033 0.000 1.030 116 R CB -0.027 30.253 30.300 -0.033 0.000 0.932 116 R HN 0.536 nan 8.270 nan 0.000 0.477 117 R N 0.448 120.845 120.500 -0.173 0.000 2.152 117 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 117 R C 0.468 176.421 176.300 -0.579 0.000 1.117 117 R CA 1.458 57.305 56.100 -0.422 0.000 0.981 117 R CB 0.091 30.015 30.300 -0.627 0.000 0.870 117 R HN 0.237 nan 8.270 nan 0.000 0.451 118 Y N 0.379 120.648 120.300 -0.051 0.000 2.531 118 Y HA 0.150 4.699 4.550 -0.001 0.000 0.249 118 Y C 1.425 177.271 175.900 -0.090 0.000 1.168 118 Y CA -0.165 57.896 58.100 -0.066 0.000 1.226 118 Y CB 0.398 38.816 38.460 -0.071 0.000 1.177 118 Y HN 0.269 nan 8.280 nan 0.000 0.527 119 E N 0.914 121.115 120.200 0.001 0.000 2.268 119 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 119 E C 1.040 177.621 176.600 -0.030 0.000 0.995 119 E CA 1.048 57.437 56.400 -0.017 0.000 0.836 119 E CB -0.192 29.512 29.700 0.007 0.000 0.763 119 E HN 0.362 nan 8.360 nan 0.000 0.491 120 K N 0.546 120.944 120.400 -0.003 0.000 2.487 120 K HA 0.133 4.452 4.320 -0.001 0.000 0.192 120 K C 0.097 176.730 176.600 0.055 0.000 1.027 120 K CA 0.054 56.372 56.287 0.052 0.000 1.054 120 K CB 0.423 32.943 32.500 0.033 0.000 0.824 120 K HN 0.194 nan 8.250 nan 0.000 0.510 121 I N 1.647 122.192 120.570 -0.041 0.000 2.306 121 I HA 0.076 4.245 4.170 -0.001 0.000 0.288 121 I C 0.747 176.786 176.117 -0.131 0.000 1.036 121 I CA 0.014 61.303 61.300 -0.018 0.000 1.221 121 I CB 0.573 38.600 38.000 0.045 0.000 1.385 121 I HN 0.168 nan 8.210 nan 0.000 0.472 122 H N 2.745 121.828 119.070 0.021 0.000 3.058 122 H HA 0.234 4.789 4.556 -0.001 0.000 0.258 122 H C -0.330 175.015 175.328 0.028 0.000 1.015 122 H CA 0.084 56.148 56.048 0.027 0.000 1.210 122 H CB 1.808 31.581 29.762 0.019 0.000 1.481 122 H HN 0.551 nan 8.280 nan 0.000 0.492 123 D N -0.873 119.589 120.400 0.103 0.000 2.581 123 D HA 0.059 4.699 4.640 -0.001 0.000 0.232 123 D C 0.838 177.119 176.300 -0.033 0.000 1.143 123 D CA -0.742 53.284 54.000 0.044 0.000 0.881 123 D CB 1.303 42.075 40.800 -0.046 0.000 1.500 123 D HN 0.001 nan 8.370 nan 0.000 0.458 124 Y N 0.142 120.424 120.300 -0.030 0.000 2.333 124 Y HA -0.060 4.490 4.550 -0.001 0.000 0.290 124 Y C 1.854 177.634 175.900 -0.199 0.000 1.144 124 Y CA 1.653 59.669 58.100 -0.140 0.000 1.228 124 Y CB -1.371 36.962 38.460 -0.211 0.000 0.985 124 Y HN 0.318 nan 8.280 nan 0.000 0.542 125 T N -2.966 111.016 114.554 -0.953 0.000 3.007 125 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 125 T C 1.109 175.642 174.700 -0.278 0.000 1.107 125 T CA 1.174 62.901 62.100 -0.622 0.000 1.118 125 T CB -0.462 68.050 68.868 -0.595 0.000 0.889 125 T HN 0.386 nan 8.240 nan 0.000 0.506 126 D N 0.579 120.866 120.400 -0.189 0.000 2.312 126 D HA 0.088 4.728 4.640 -0.001 0.000 0.211 126 D C 0.806 177.071 176.300 -0.058 0.000 0.964 126 D CA 0.531 54.480 54.000 -0.085 0.000 0.877 126 D CB -0.072 40.712 40.800 -0.027 0.000 0.924 126 D HN 0.373 nan 8.370 nan 0.000 0.515 127 M N 0.913 120.471 119.600 -0.069 0.000 2.247 127 M HA 0.264 4.743 4.480 -0.001 0.000 0.326 127 M C -2.128 174.145 176.300 -0.045 0.000 1.134 127 M CA -2.177 53.104 55.300 -0.033 0.000 1.136 127 M CB -0.105 32.478 32.600 -0.028 0.000 1.454 127 M HN -0.318 nan 8.290 nan 0.000 0.467 128 P HA 0.040 nan 4.420 nan 0.000 0.268 128 P C 0.488 177.775 177.300 -0.021 0.000 1.205 128 P CA 0.088 63.177 63.100 -0.018 0.000 0.771 128 P CB 0.467 32.166 31.700 -0.000 0.000 0.858 129 E N 2.549 122.737 120.200 -0.020 0.000 2.085 129 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 129 E C 1.444 178.055 176.600 0.017 0.000 0.994 129 E CA 1.113 57.507 56.400 -0.010 0.000 0.801 129 E CB -0.273 29.426 29.700 -0.002 0.000 0.743 129 E HN 0.388 nan 8.360 nan 0.000 0.453 130 I N 0.887 121.468 120.570 0.018 0.000 2.208 130 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 130 I C 2.353 178.499 176.117 0.048 0.000 1.097 130 I CA 1.553 62.870 61.300 0.030 0.000 1.363 130 I CB -0.360 37.650 38.000 0.017 0.000 1.051 130 I HN 0.219 nan 8.210 nan 0.000 0.413 131 T N 1.274 115.852 114.554 0.041 0.000 2.746 131 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 131 T C 1.934 176.692 174.700 0.096 0.000 1.039 131 T CA 1.203 63.339 62.100 0.060 0.000 1.142 131 T CB -0.320 68.578 68.868 0.050 0.000 0.866 131 T HN 0.240 nan 8.240 nan 0.000 0.444 132 L N 0.413 121.668 121.223 0.054 0.000 2.046 132 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 132 L C 2.690 179.739 176.870 0.298 0.000 1.077 132 L CA 1.387 56.268 54.840 0.069 0.000 0.747 132 L CB -0.484 41.448 42.059 -0.212 0.000 0.896 132 L HN 0.193 nan 8.230 nan 0.000 0.432 133 K N -0.209 120.316 120.400 0.208 0.000 2.097 133 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 133 K C 2.181 178.925 176.600 0.240 0.000 1.049 133 K CA 1.325 57.751 56.287 0.233 0.000 0.933 133 K CB -0.117 32.470 32.500 0.145 0.000 0.717 133 K HN 0.390 nan 8.250 nan 0.000 0.442 134 Q N 0.469 120.378 119.800 0.181 0.000 2.084 134 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 134 Q C 2.120 178.265 176.000 0.242 0.000 0.978 134 Q CA 1.254 57.159 55.803 0.170 0.000 0.844 134 Q CB -0.097 28.699 28.738 0.097 0.000 0.898 134 Q HN 0.334 nan 8.270 nan 0.000 0.426 135 I N 0.422 121.164 120.570 0.287 0.000 2.202 135 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 135 I C 2.423 178.797 176.117 0.428 0.000 1.091 135 I CA 0.874 62.394 61.300 0.367 0.000 1.368 135 I CB -0.385 37.891 38.000 0.460 0.000 1.058 135 I HN 0.154 nan 8.210 nan 0.000 0.410 136 A N -0.029 123.033 122.820 0.403 0.000 1.908 136 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 136 A C 2.356 180.073 177.584 0.221 0.000 1.181 136 A CA 1.850 54.039 52.037 0.253 0.000 0.627 136 A CB -1.083 18.070 19.000 0.256 0.000 0.818 136 A HN 0.517 nan 8.150 nan 0.000 0.445 137 H N -1.937 117.244 119.070 0.185 0.000 2.357 137 H HA -0.150 4.405 4.556 -0.001 0.000 0.301 137 H C 1.978 177.398 175.328 0.153 0.000 1.082 137 H CA 1.998 58.166 56.048 0.200 0.000 1.342 137 H CB -0.325 29.551 29.762 0.191 0.000 1.389 137 H HN 0.494 nan 8.280 nan 0.000 0.511 138 F N 0.748 120.701 119.950 0.005 0.000 2.069 138 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 138 F C 1.988 177.504 175.800 -0.472 0.000 1.113 138 F CA 1.638 59.448 58.000 -0.317 0.000 1.214 138 F CB -0.774 37.869 39.000 -0.596 0.000 0.978 138 F HN 0.027 nan 8.300 nan 0.000 0.474 139 F N 0.594 120.433 119.950 -0.184 0.000 2.325 139 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 139 F C 2.473 178.172 175.800 -0.168 0.000 1.090 139 F CA 1.342 59.186 58.000 -0.260 0.000 1.392 139 F CB -0.858 38.076 39.000 -0.109 0.000 1.053 139 F HN 0.098 nan 8.300 nan 0.000 0.521 140 E N -0.880 119.245 120.200 -0.124 0.000 2.150 140 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 140 E C 1.530 177.784 176.600 -0.576 0.000 0.985 140 E CA 1.233 57.409 56.400 -0.372 0.000 0.814 140 E CB 0.035 29.414 29.700 -0.536 0.000 0.752 140 E HN 0.446 nan 8.360 nan 0.000 0.466 141 H N -2.019 116.898 119.070 -0.255 0.000 3.058 141 H HA 0.007 4.562 4.556 -0.001 0.000 0.258 141 H C 1.425 176.610 175.328 -0.239 0.000 1.015 141 H CA 0.502 56.386 56.048 -0.274 0.000 1.210 141 H CB 0.043 29.553 29.762 -0.420 0.000 1.481 141 H HN 0.381 nan 8.280 nan 0.000 0.492 142 Y N 1.523 121.502 120.300 -0.535 0.000 2.421 142 Y HA 0.030 4.580 4.550 -0.001 0.000 0.292 142 Y C 1.296 176.992 175.900 -0.339 0.000 1.136 142 Y CA 0.646 58.381 58.100 -0.608 0.000 1.255 142 Y CB -0.058 37.651 38.460 -1.251 0.000 0.991 142 Y HN -0.155 nan 8.280 nan 0.000 0.552 143 K N 0.536 120.605 120.400 -0.552 0.000 2.410 143 K HA 0.012 4.331 4.320 -0.001 0.000 0.200 143 K C 0.419 176.888 176.600 -0.220 0.000 1.023 143 K CA 0.179 56.187 56.287 -0.465 0.000 1.149 143 K CB 0.155 32.334 32.500 -0.535 0.000 0.859 143 K HN 0.259 nan 8.250 nan 0.000 0.514 144 D N 1.222 121.537 120.400 -0.141 0.000 2.182 144 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 144 D C 1.276 177.546 176.300 -0.049 0.000 0.986 144 D CA 1.092 55.054 54.000 -0.064 0.000 0.847 144 D CB 0.182 40.983 40.800 0.002 0.000 0.942 144 D HN 0.216 nan 8.370 nan 0.000 0.467 145 L N 0.523 121.719 121.223 -0.046 0.000 2.591 145 L HA 0.079 4.419 4.340 -0.001 0.000 0.228 145 L C 0.392 177.250 176.870 -0.021 0.000 1.133 145 L CA 0.181 55.010 54.840 -0.018 0.000 0.880 145 L CB 0.097 42.167 42.059 0.020 0.000 1.033 145 L HN -0.174 nan 8.230 nan 0.000 0.450 146 E N 1.036 121.206 120.200 -0.050 0.000 2.227 146 E HA 0.303 4.652 4.350 -0.001 0.000 0.282 146 E C -2.171 174.400 176.600 -0.049 0.000 1.015 146 E CA -2.136 54.236 56.400 -0.048 0.000 0.823 146 E CB 0.891 30.542 29.700 -0.081 0.000 1.081 146 E HN -0.104 nan 8.360 nan 0.000 0.396 147 P HA 0.029 nan 4.420 nan 0.000 0.265 147 P C 0.873 178.150 177.300 -0.037 0.000 1.193 147 P CA 0.914 63.993 63.100 -0.035 0.000 0.765 147 P CB 0.586 32.268 31.700 -0.030 0.000 0.823 148 G N 2.525 111.304 108.800 -0.035 0.000 2.435 148 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.245 148 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.245 148 G C 0.061 174.936 174.900 -0.041 0.000 1.073 148 G CA -0.129 44.951 45.100 -0.033 0.000 0.638 148 G HN 0.562 nan 8.290 nan 0.000 0.521 149 K N 0.704 121.072 120.400 -0.054 0.000 2.363 149 K HA 0.422 4.741 4.320 -0.001 0.000 0.289 149 K C 0.280 176.836 176.600 -0.073 0.000 1.063 149 K CA 0.835 57.080 56.287 -0.070 0.000 0.967 149 K CB -0.139 32.301 32.500 -0.099 0.000 0.987 149 K HN 0.762 nan 8.250 nan 0.000 0.473 150 W N 2.188 123.448 121.300 -0.066 0.000 2.882 150 W HA 0.609 5.268 4.660 -0.001 0.000 0.345 150 W C -1.162 175.310 176.519 -0.079 0.000 1.125 150 W CA -0.910 56.393 57.345 -0.071 0.000 1.167 150 W CB 1.039 30.468 29.460 -0.053 0.000 1.431 150 W HN 0.306 nan 8.180 nan 0.000 0.543 151 V N 1.168 121.021 119.914 -0.102 0.000 2.971 151 V HA 0.885 5.004 4.120 -0.001 0.000 0.309 151 V C -0.155 175.866 176.094 -0.122 0.000 1.130 151 V CA -1.203 61.034 62.300 -0.105 0.000 0.964 151 V CB 0.998 32.754 31.823 -0.111 0.000 1.029 151 V HN 1.302 nan 8.190 nan 0.000 0.427 152 K N 3.131 123.469 120.400 -0.103 0.000 2.427 152 K HA 0.834 5.153 4.320 -0.001 0.000 0.252 152 K C -1.079 175.452 176.600 -0.115 0.000 0.931 152 K CA -0.647 55.580 56.287 -0.100 0.000 0.793 152 K CB 1.778 34.237 32.500 -0.069 0.000 1.211 152 K HN 0.562 nan 8.250 nan 0.000 0.426 153 I N 3.233 123.729 120.570 -0.123 0.000 2.352 153 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 153 I C 1.148 177.171 176.117 -0.157 0.000 1.036 153 I CA -0.530 60.667 61.300 -0.172 0.000 1.336 153 I CB 0.532 38.434 38.000 -0.163 0.000 1.407 153 I HN 0.868 nan 8.210 nan 0.000 0.497 154 G N 5.584 114.267 108.800 -0.195 0.000 2.525 154 G HA2 0.174 4.133 3.960 -0.001 0.000 0.287 154 G HA3 0.174 4.133 3.960 -0.001 0.000 0.287 154 G C -0.296 174.493 174.900 -0.185 0.000 1.350 154 G CA -0.529 44.477 45.100 -0.156 0.000 1.039 154 G HN 0.547 nan 8.290 nan 0.000 0.513 155 D N 0.201 120.529 120.400 -0.120 0.000 2.401 155 D HA 0.035 4.674 4.640 -0.001 0.000 0.254 155 D C -0.071 176.147 176.300 -0.138 0.000 1.192 155 D CA 0.434 54.397 54.000 -0.061 0.000 0.885 155 D CB 0.577 41.360 40.800 -0.029 0.000 1.147 155 D HN 0.190 nan 8.370 nan 0.000 0.478 156 W N 1.494 122.648 121.300 -0.244 0.000 2.391 156 W HA 0.166 4.825 4.660 -0.001 0.000 0.339 156 W C 1.415 177.685 176.519 -0.415 0.000 1.252 156 W CA -0.022 57.047 57.345 -0.460 0.000 1.304 156 W CB 0.328 29.198 29.460 -0.982 0.000 1.179 156 W HN 0.266 nan 8.180 nan 0.000 0.567 157 G N 2.573 111.288 108.800 -0.141 0.000 2.420 157 G HA2 0.377 4.337 3.960 -0.001 0.000 0.284 157 G HA3 0.377 4.337 3.960 -0.001 0.000 0.284 157 G C -0.566 174.454 174.900 0.201 0.000 1.177 157 G CA -0.772 44.269 45.100 -0.099 0.000 0.841 157 G HN 0.515 nan 8.290 nan 0.000 0.527 158 D N -0.873 119.723 120.400 0.326 0.000 2.506 158 D HA 0.110 4.750 4.640 -0.001 0.000 0.272 158 D C 1.490 177.994 176.300 0.340 0.000 1.214 158 D CA -0.367 53.892 54.000 0.433 0.000 1.067 158 D CB 0.533 41.523 40.800 0.317 0.000 1.117 158 D HN 0.543 nan 8.370 nan 0.000 0.578 159 E N -0.457 119.902 120.200 0.266 0.000 2.118 159 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 159 E C 0.827 177.534 176.600 0.178 0.000 0.992 159 E CA 1.298 57.819 56.400 0.202 0.000 0.804 159 E CB -0.325 29.474 29.700 0.165 0.000 0.741 159 E HN 0.405 nan 8.360 nan 0.000 0.458 160 D N 0.211 120.718 120.400 0.179 0.000 2.123 160 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 160 D C 1.797 178.209 176.300 0.187 0.000 0.976 160 D CA 0.975 55.068 54.000 0.154 0.000 0.831 160 D CB -0.328 40.552 40.800 0.134 0.000 0.974 160 D HN 0.244 nan 8.370 nan 0.000 0.469 161 Y N 2.194 122.560 120.300 0.111 0.000 2.145 161 Y HA -0.208 4.341 4.550 -0.001 0.000 0.286 161 Y C 2.365 178.349 175.900 0.139 0.000 1.145 161 Y CA 1.693 59.862 58.100 0.116 0.000 1.148 161 Y CB -0.435 38.086 38.460 0.101 0.000 0.981 161 Y HN -0.063 nan 8.280 nan 0.000 0.507 162 A N 0.678 123.585 122.820 0.144 0.000 1.892 162 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 162 A C 2.353 179.976 177.584 0.066 0.000 1.188 162 A CA 2.205 54.275 52.037 0.055 0.000 0.631 162 A CB -0.728 18.339 19.000 0.112 0.000 0.822 162 A HN 0.561 nan 8.150 nan 0.000 0.447 163 R N -0.894 119.652 120.500 0.076 0.000 2.092 163 R HA -0.088 4.252 4.340 -0.001 0.000 0.231 163 R C 2.392 178.714 176.300 0.036 0.000 1.119 163 R CA 1.480 57.618 56.100 0.064 0.000 0.970 163 R CB -0.235 30.105 30.300 0.068 0.000 0.864 163 R HN 0.640 nan 8.270 nan 0.000 0.440 164 K N 0.341 120.751 120.400 0.016 0.000 2.002 164 K HA -0.189 4.131 4.320 -0.001 0.000 0.209 164 K C 1.884 178.449 176.600 -0.058 0.000 1.048 164 K CA 1.525 57.801 56.287 -0.018 0.000 0.930 164 K CB -0.246 32.249 32.500 -0.009 0.000 0.714 164 K HN 0.041 nan 8.250 nan 0.000 0.438 165 F N 1.423 121.197 119.950 -0.293 0.000 2.126 165 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 165 F C 1.754 177.466 175.800 -0.147 0.000 1.096 165 F CA 1.541 59.363 58.000 -0.297 0.000 1.255 165 F CB -0.057 38.677 39.000 -0.444 0.000 0.997 165 F HN 0.012 nan 8.300 nan 0.000 0.479 166 I N -0.773 119.855 120.570 0.098 0.000 2.202 166 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 166 I C 2.259 178.343 176.117 -0.054 0.000 1.091 166 I CA 1.070 62.395 61.300 0.041 0.000 1.368 166 I CB -0.578 37.478 38.000 0.093 0.000 1.058 166 I HN -0.040 nan 8.210 nan 0.000 0.410 167 V N 0.663 120.551 119.914 -0.043 0.000 2.332 167 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 167 V C 2.350 178.390 176.094 -0.090 0.000 1.055 167 V CA 1.942 64.213 62.300 -0.048 0.000 1.038 167 V CB -0.687 31.120 31.823 -0.026 0.000 0.651 167 V HN 0.435 nan 8.190 nan 0.000 0.450 168 E N 0.159 120.272 120.200 -0.145 0.000 2.058 168 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 168 E C 2.317 178.795 176.600 -0.203 0.000 0.997 168 E CA 1.479 57.770 56.400 -0.182 0.000 0.801 168 E CB -0.371 29.178 29.700 -0.252 0.000 0.746 168 E HN 0.617 nan 8.360 nan 0.000 0.450 169 A N 0.698 123.352 122.820 -0.278 0.000 1.972 169 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 169 A C 2.123 179.648 177.584 -0.097 0.000 1.169 169 A CA 1.021 52.929 52.037 -0.215 0.000 0.635 169 A CB -0.471 18.384 19.000 -0.241 0.000 0.810 169 A HN 0.157 nan 8.150 nan 0.000 0.446 170 I N -0.477 120.051 120.570 -0.070 0.000 2.252 170 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 170 I C 2.318 178.420 176.117 -0.025 0.000 1.102 170 I CA 1.060 62.346 61.300 -0.023 0.000 1.385 170 I CB -0.254 37.739 38.000 -0.011 0.000 1.064 170 I HN 0.234 nan 8.210 nan 0.000 0.414 171 E N 0.587 120.762 120.200 -0.042 0.000 2.106 171 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 171 E C 2.135 178.713 176.600 -0.037 0.000 0.984 171 E CA 0.832 57.210 56.400 -0.036 0.000 0.806 171 E CB -0.378 29.298 29.700 -0.040 0.000 0.750 171 E HN 0.406 nan 8.360 nan 0.000 0.458 172 R N 0.423 120.890 120.500 -0.054 0.000 2.189 172 R HA 0.005 4.345 4.340 -0.001 0.000 0.223 172 R C 1.834 178.116 176.300 -0.030 0.000 1.092 172 R CA 0.989 57.059 56.100 -0.050 0.000 0.989 172 R CB 0.054 30.308 30.300 -0.078 0.000 0.876 172 R HN 0.101 nan 8.270 nan 0.000 0.457 173 A N 0.570 123.379 122.820 -0.018 0.000 2.081 173 A HA 0.135 4.455 4.320 -0.001 0.000 0.214 173 A C 1.298 178.886 177.584 0.006 0.000 1.158 173 A CA 0.834 52.873 52.037 0.004 0.000 0.724 173 A CB -0.235 18.783 19.000 0.030 0.000 0.826 173 A HN 0.372 nan 8.150 nan 0.000 0.463 174 K N 0.000 120.398 120.400 -0.004 0.000 2.780 174 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 174 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 174 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543