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 1g9n_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE IITILDVAHY APHLQGRVTI TADKSTSTVY LELRNLRSDD TAVYFcAGVY DATA SEQUENCE EGEADEGEYR NNGFLKHWGQ GTLVTVTSAS TKGPSVFPLA PSSKSTSGGT DATA SEQUENCE AALGcLVKDY FPQPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP DATA SEQUENCE SSSLGTQTYI cNVNHKPSNT KVDKKVEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.963 176.000 -0.062 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 2 V N 0.178 119.919 119.914 -0.289 0.000 2.834 2 V HA 0.650 4.770 4.120 -0.000 0.000 0.301 2 V C -0.292 175.720 176.094 -0.136 0.000 1.066 2 V CA -0.368 61.731 62.300 -0.336 0.000 1.052 2 V CB 1.503 32.902 31.823 -0.706 0.000 1.021 2 V HN 0.447 nan 8.190 nan 0.000 0.480 3 Q N 2.971 122.732 119.800 -0.065 0.000 2.321 3 Q HA 0.688 5.028 4.340 -0.000 0.000 0.270 3 Q C -1.075 174.931 176.000 0.010 0.000 1.032 3 Q CA -0.246 55.567 55.803 0.017 0.000 0.784 3 Q CB 2.024 30.778 28.738 0.026 0.000 1.264 3 Q HN 0.819 nan 8.270 nan 0.000 0.448 4 L N 3.535 124.784 121.223 0.043 0.000 2.282 4 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 4 L C -0.683 176.216 176.870 0.048 0.000 1.033 4 L CA -0.658 54.204 54.840 0.036 0.000 0.807 4 L CB 0.662 42.750 42.059 0.049 0.000 1.209 4 L HN 0.401 nan 8.230 nan 0.000 0.423 5 L N 3.309 124.550 121.223 0.030 0.000 2.346 5 L HA 0.529 4.869 4.340 -0.000 0.000 0.276 5 L C -0.173 176.731 176.870 0.056 0.000 1.006 5 L CA -0.477 54.391 54.840 0.045 0.000 0.817 5 L CB 2.078 44.155 42.059 0.029 0.000 1.272 5 L HN 0.589 nan 8.230 nan 0.000 0.421 6 E N 0.652 120.907 120.200 0.093 0.000 2.249 6 E HA 0.464 4.814 4.350 -0.000 0.000 0.263 6 E C -0.655 176.015 176.600 0.116 0.000 0.950 6 E CA -0.777 55.707 56.400 0.139 0.000 0.827 6 E CB 1.978 31.800 29.700 0.203 0.000 1.220 6 E HN 0.660 nan 8.360 nan 0.000 0.411 7 S N -0.120 115.660 115.700 0.132 0.000 2.608 7 S HA 0.354 4.824 4.470 -0.000 0.000 0.261 7 S C 0.673 175.319 174.600 0.077 0.000 1.314 7 S CA -0.637 57.619 58.200 0.092 0.000 0.992 7 S CB 0.816 64.070 63.200 0.090 0.000 0.935 7 S HN 0.608 nan 8.310 nan 0.000 0.564 8 G N -0.254 108.575 108.800 0.049 0.000 2.614 8 G HA2 0.472 4.432 3.960 -0.000 0.000 0.239 8 G HA3 0.472 4.432 3.960 -0.000 0.000 0.239 8 G C 0.184 175.101 174.900 0.029 0.000 1.240 8 G CA -0.374 44.747 45.100 0.034 0.000 0.842 8 G HN 1.218 nan 8.290 nan 0.000 0.584 9 A N 0.903 123.735 122.820 0.020 0.000 2.477 9 A HA 0.494 4.814 4.320 -0.000 0.000 0.246 9 A C 0.330 177.911 177.584 -0.005 0.000 1.078 9 A CA 0.119 52.163 52.037 0.012 0.000 0.770 9 A CB 0.266 19.265 19.000 -0.002 0.000 1.011 9 A HN 0.681 nan 8.150 nan 0.000 0.494 10 E N 0.673 120.870 120.200 -0.005 0.000 2.244 10 E HA 0.528 4.878 4.350 -0.000 0.000 0.266 10 E C -1.257 175.340 176.600 -0.004 0.000 0.914 10 E CA -0.742 55.650 56.400 -0.014 0.000 0.794 10 E CB 2.267 31.953 29.700 -0.024 0.000 1.210 10 E HN 0.304 nan 8.360 nan 0.000 0.414 11 V N 3.780 123.696 119.914 0.003 0.000 2.220 11 V HA 0.218 4.338 4.120 -0.000 0.000 0.265 11 V C -0.330 175.807 176.094 0.072 0.000 1.078 11 V CA -0.740 61.585 62.300 0.043 0.000 0.872 11 V CB -0.004 31.837 31.823 0.029 0.000 1.121 11 V HN 0.456 nan 8.190 nan 0.000 0.460 12 K N 2.580 123.016 120.400 0.059 0.000 2.098 12 K HA 0.580 4.899 4.320 -0.000 0.000 0.257 12 K C -0.142 176.500 176.600 0.071 0.000 0.999 12 K CA -0.544 55.768 56.287 0.042 0.000 0.924 12 K CB 1.793 34.294 32.500 0.001 0.000 1.028 12 K HN 0.408 nan 8.250 nan 0.000 0.466 13 K N 1.537 121.966 120.400 0.047 0.000 2.118 13 K HA 0.337 4.657 4.320 -0.000 0.000 0.254 13 K C -2.434 174.180 176.600 0.023 0.000 0.961 13 K CA -1.991 54.322 56.287 0.043 0.000 0.876 13 K CB 0.760 33.277 32.500 0.029 0.000 1.077 13 K HN 0.205 nan 8.250 nan 0.000 0.440 14 P HA -0.147 nan 4.420 nan 0.000 0.259 14 P C 0.374 177.675 177.300 0.001 0.000 1.163 14 P CA 1.380 64.487 63.100 0.011 0.000 0.760 14 P CB 0.235 31.937 31.700 0.004 0.000 0.762 15 G N 1.495 110.294 108.800 -0.002 0.000 2.179 15 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 15 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 15 G C 0.610 175.499 174.900 -0.018 0.000 0.977 15 G CA 0.335 45.428 45.100 -0.010 0.000 0.641 15 G HN 0.732 nan 8.290 nan 0.000 0.533 16 S N -1.083 114.607 115.700 -0.018 0.000 2.566 16 S HA 0.794 5.263 4.470 -0.000 0.000 0.277 16 S C 0.481 175.054 174.600 -0.045 0.000 1.150 16 S CA 0.840 59.024 58.200 -0.028 0.000 1.032 16 S CB 1.511 64.699 63.200 -0.020 0.000 1.157 16 S HN 1.514 nan 8.310 nan 0.000 0.507 17 S N 0.041 115.707 115.700 -0.057 0.000 2.575 17 S HA 0.624 5.094 4.470 -0.000 0.000 0.278 17 S C -1.432 173.109 174.600 -0.098 0.000 1.139 17 S CA -0.580 57.570 58.200 -0.083 0.000 0.954 17 S CB 1.276 64.427 63.200 -0.082 0.000 1.054 17 S HN 0.667 nan 8.310 nan 0.000 0.483 18 V N 4.395 124.225 119.914 -0.140 0.000 2.715 18 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 18 V C -0.921 175.051 176.094 -0.203 0.000 1.054 18 V CA -0.690 61.514 62.300 -0.161 0.000 0.928 18 V CB 1.951 33.658 31.823 -0.193 0.000 1.007 18 V HN 0.958 nan 8.190 nan 0.000 0.437 19 K N 4.612 124.911 120.400 -0.169 0.000 2.604 19 K HA 0.636 4.956 4.320 -0.000 0.000 0.247 19 K C -1.668 174.862 176.600 -0.117 0.000 0.956 19 K CA -0.471 55.719 56.287 -0.163 0.000 0.896 19 K CB 1.770 34.196 32.500 -0.124 0.000 1.131 19 K HN 0.545 nan 8.250 nan 0.000 0.440 20 V N 3.429 123.220 119.914 -0.205 0.000 2.439 20 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 20 V C 0.172 176.294 176.094 0.048 0.000 1.039 20 V CA -0.579 61.654 62.300 -0.112 0.000 0.913 20 V CB 1.334 33.012 31.823 -0.240 0.000 0.983 20 V HN 0.902 nan 8.190 nan 0.000 0.460 21 S N 3.419 119.220 115.700 0.167 0.000 2.654 21 S HA 0.598 5.068 4.470 -0.000 0.000 0.283 21 S C -0.473 174.225 174.600 0.163 0.000 1.180 21 S CA -0.685 57.592 58.200 0.128 0.000 1.021 21 S CB 1.670 64.947 63.200 0.129 0.000 1.018 21 S HN 0.871 nan 8.310 nan 0.000 0.532 22 c N 2.623 121.224 118.600 0.002 0.000 2.919 22 c HA 0.604 5.174 4.570 -0.000 0.000 0.337 22 c C -0.575 173.433 174.090 -0.137 0.000 1.039 22 c CA -0.647 55.682 56.329 0.000 0.000 1.373 22 c CB -0.269 42.243 42.510 0.004 0.000 1.843 22 c HN 1.072 nan 8.230 nan 0.000 0.493 23 K N 3.908 124.257 120.400 -0.086 0.000 2.339 23 K HA 0.638 4.958 4.320 -0.000 0.000 0.286 23 K C -0.009 176.558 176.600 -0.056 0.000 1.050 23 K CA 0.307 56.538 56.287 -0.092 0.000 0.956 23 K CB 0.786 33.255 32.500 -0.052 0.000 0.990 23 K HN 0.802 nan 8.250 nan 0.000 0.475 24 A N 3.645 126.447 122.820 -0.030 0.000 2.304 24 A HA 0.656 4.976 4.320 -0.000 0.000 0.323 24 A C -0.921 176.693 177.584 0.050 0.000 1.195 24 A CA -0.340 51.731 52.037 0.056 0.000 0.826 24 A CB 0.602 19.743 19.000 0.235 0.000 1.184 24 A HN 0.883 nan 8.150 nan 0.000 0.496 25 S N 0.488 116.190 115.700 0.003 0.000 2.550 25 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 25 S C 0.233 174.813 174.600 -0.033 0.000 1.145 25 S CA 0.078 58.277 58.200 -0.002 0.000 0.852 25 S CB 1.211 64.408 63.200 -0.005 0.000 1.119 25 S HN 2.558 nan 8.310 nan 0.000 0.465 26 G N 0.376 109.168 108.800 -0.012 0.000 2.184 26 G HA2 0.062 4.022 3.960 -0.000 0.000 0.206 26 G HA3 0.062 4.022 3.960 -0.000 0.000 0.206 26 G C -0.353 174.541 174.900 -0.009 0.000 0.995 26 G CA 0.407 45.495 45.100 -0.019 0.000 0.651 26 G HN 1.112 nan 8.290 nan 0.000 0.511 27 D N -1.636 118.777 120.400 0.021 0.000 3.010 27 D HA 0.432 5.072 4.640 -0.000 0.000 0.353 27 D C -0.454 175.965 176.300 0.199 0.000 1.415 27 D CA 0.365 54.428 54.000 0.104 0.000 0.864 27 D CB -0.025 40.863 40.800 0.147 0.000 1.445 27 D HN 0.008 nan 8.370 nan 0.000 0.516 28 T N 1.954 116.697 114.554 0.314 0.000 2.743 28 T HA 0.143 4.492 4.350 -0.000 0.000 0.290 28 T C 0.974 175.954 174.700 0.467 0.000 0.908 28 T CA -0.087 62.210 62.100 0.330 0.000 1.092 28 T CB -0.280 68.751 68.868 0.271 0.000 0.882 28 T HN 0.259 nan 8.240 nan 0.000 0.531 29 F N 4.794 124.895 119.950 0.252 0.000 2.027 29 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 29 F C 2.076 178.101 175.800 0.375 0.000 1.129 29 F CA 1.813 59.995 58.000 0.304 0.000 1.195 29 F CB -0.320 38.782 39.000 0.169 0.000 0.960 29 F HN 0.710 nan 8.300 nan 0.000 0.485 30 I N -1.404 119.399 120.570 0.388 0.000 2.800 30 I HA -0.185 3.985 4.170 -0.000 0.000 0.266 30 I C 1.794 177.977 176.117 0.110 0.000 1.249 30 I CA 1.222 62.659 61.300 0.228 0.000 1.458 30 I CB -0.726 37.406 38.000 0.220 0.000 1.093 30 I HN 0.158 nan 8.210 nan 0.000 0.466 31 R N -0.293 120.255 120.500 0.079 0.000 2.310 31 R HA 0.194 4.533 4.340 -0.000 0.000 0.202 31 R C -0.612 175.347 176.300 -0.569 0.000 0.933 31 R CA 0.113 56.081 56.100 -0.219 0.000 1.054 31 R CB 0.120 30.312 30.300 -0.181 0.000 0.985 31 R HN 0.343 nan 8.270 nan 0.000 0.489 32 Y N -0.488 119.644 120.300 -0.280 0.000 2.468 32 Y HA 0.240 4.790 4.550 -0.000 0.000 0.342 32 Y C 0.274 175.828 175.900 -0.577 0.000 1.021 32 Y CA -1.159 56.614 58.100 -0.544 0.000 1.079 32 Y CB 1.940 39.889 38.460 -0.852 0.000 1.226 32 Y HN -0.161 nan 8.280 nan 0.000 0.460 33 S N 1.982 117.395 115.700 -0.477 0.000 2.449 33 S HA 0.730 5.200 4.470 -0.000 0.000 0.310 33 S C -1.230 173.081 174.600 -0.481 0.000 1.096 33 S CA -0.688 57.352 58.200 -0.266 0.000 1.095 33 S CB 0.157 63.300 63.200 -0.095 0.000 1.007 33 S HN 0.352 nan 8.310 nan 0.000 0.474 34 F N 1.358 121.241 119.950 -0.111 0.000 2.425 34 F HA 0.644 5.171 4.527 -0.000 0.000 0.331 34 F C 0.936 176.644 175.800 -0.153 0.000 1.085 34 F CA -0.497 57.395 58.000 -0.179 0.000 1.028 34 F CB 2.124 40.998 39.000 -0.210 0.000 1.177 34 F HN 0.510 nan 8.300 nan 0.000 0.487 35 T N 1.009 115.495 114.554 -0.113 0.000 2.876 35 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 35 T C -1.541 172.985 174.700 -0.290 0.000 1.014 35 T CA -0.662 61.366 62.100 -0.120 0.000 0.986 35 T CB 0.905 69.746 68.868 -0.044 0.000 1.021 35 T HN 0.390 nan 8.240 nan 0.000 0.458 36 W N 1.753 122.986 121.300 -0.112 0.000 2.478 36 W HA 0.649 5.308 4.660 -0.000 0.000 0.318 36 W C -0.782 175.724 176.519 -0.022 0.000 1.062 36 W CA -0.531 56.806 57.345 -0.014 0.000 1.210 36 W CB 1.290 30.777 29.460 0.044 0.000 1.325 36 W HN 0.290 nan 8.180 nan 0.000 0.496 37 V N 5.129 125.230 119.914 0.312 0.000 2.444 37 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 37 V C -0.225 176.121 176.094 0.420 0.000 1.022 37 V CA -1.137 61.378 62.300 0.358 0.000 0.850 37 V CB 1.341 33.456 31.823 0.487 0.000 0.992 37 V HN 0.548 nan 8.190 nan 0.000 0.426 38 R N 3.539 124.176 120.500 0.229 0.000 2.643 38 R HA 0.812 5.152 4.340 -0.000 0.000 0.272 38 R C -0.617 175.683 176.300 -0.000 0.000 0.995 38 R CA -0.735 55.314 56.100 -0.084 0.000 1.032 38 R CB 1.370 31.383 30.300 -0.477 0.000 1.126 38 R HN 0.637 nan 8.270 nan 0.000 0.505 39 Q N 1.683 121.414 119.800 -0.115 0.000 2.309 39 Q HA 0.510 4.850 4.340 -0.000 0.000 0.254 39 Q C -1.499 174.461 176.000 -0.066 0.000 0.938 39 Q CA -0.657 55.152 55.803 0.010 0.000 0.789 39 Q CB 1.988 30.843 28.738 0.196 0.000 1.313 39 Q HN 0.915 nan 8.270 nan 0.000 0.438 40 A N 5.026 127.826 122.820 -0.033 0.000 2.351 40 A HA 0.597 4.917 4.320 -0.000 0.000 0.257 40 A C -2.241 175.355 177.584 0.020 0.000 1.087 40 A CA -1.168 50.861 52.037 -0.014 0.000 0.798 40 A CB -0.095 18.913 19.000 0.014 0.000 1.033 40 A HN 0.667 nan 8.150 nan 0.000 0.488 41 P HA 0.046 nan 4.420 nan 0.000 0.264 41 P C 1.024 178.356 177.300 0.054 0.000 1.183 41 P CA 1.630 64.759 63.100 0.049 0.000 0.763 41 P CB 0.546 32.289 31.700 0.072 0.000 0.807 42 G N 1.479 110.310 108.800 0.052 0.000 2.382 42 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.259 42 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.259 42 G C 0.474 175.400 174.900 0.043 0.000 1.009 42 G CA 0.214 45.342 45.100 0.048 0.000 0.625 42 G HN 0.612 nan 8.290 nan 0.000 0.541 43 Q N 0.649 120.476 119.800 0.045 0.000 2.308 43 Q HA 0.556 4.896 4.340 -0.000 0.000 0.207 43 Q C 0.844 176.875 176.000 0.051 0.000 1.035 43 Q CA 0.444 56.273 55.803 0.043 0.000 1.008 43 Q CB 0.626 29.388 28.738 0.040 0.000 1.168 43 Q HN 0.548 nan 8.270 nan 0.000 0.565 44 G N -0.578 108.254 108.800 0.054 0.000 2.597 44 G HA2 0.557 4.517 3.960 -0.000 0.000 0.317 44 G HA3 0.557 4.517 3.960 -0.000 0.000 0.317 44 G C -0.576 174.382 174.900 0.095 0.000 1.230 44 G CA -0.871 44.269 45.100 0.066 0.000 0.996 44 G HN 0.402 nan 8.290 nan 0.000 0.490 45 L N 0.026 121.321 121.223 0.120 0.000 2.514 45 L HA 0.234 4.574 4.340 -0.000 0.000 0.280 45 L C 0.519 177.499 176.870 0.182 0.000 1.223 45 L CA 0.386 55.337 54.840 0.185 0.000 0.864 45 L CB 0.419 42.605 42.059 0.212 0.000 1.118 45 L HN 0.667 nan 8.230 nan 0.000 0.494 46 E N 2.616 122.944 120.200 0.212 0.000 2.260 46 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 46 E C -1.447 175.327 176.600 0.289 0.000 0.887 46 E CA -0.841 55.685 56.400 0.211 0.000 0.777 46 E CB 0.983 30.765 29.700 0.137 0.000 1.205 46 E HN 0.476 nan 8.360 nan 0.000 0.414 47 W N 6.959 128.350 121.300 0.151 0.000 2.469 47 W HA 0.100 4.759 4.660 -0.000 0.000 0.321 47 W C 0.338 176.976 176.519 0.198 0.000 1.415 47 W CA 0.214 57.660 57.345 0.168 0.000 1.308 47 W CB 0.603 30.142 29.460 0.132 0.000 1.368 47 W HN 0.755 nan 8.180 nan 0.000 0.546 48 M N 4.470 123.912 119.600 -0.262 0.000 2.466 48 M HA 0.263 4.743 4.480 -0.000 0.000 0.265 48 M C 1.043 177.034 176.300 -0.516 0.000 1.122 48 M CA 1.150 56.341 55.300 -0.181 0.000 1.157 48 M CB -0.014 32.639 32.600 0.088 0.000 1.352 48 M HN 0.546 nan 8.290 nan 0.000 0.464 49 G N 0.629 108.710 108.800 -1.199 0.000 2.339 49 G HA2 0.300 4.260 3.960 -0.000 0.000 0.302 49 G HA3 0.300 4.260 3.960 -0.000 0.000 0.302 49 G C -1.931 172.573 174.900 -0.660 0.000 1.425 49 G CA -0.981 43.403 45.100 -1.194 0.000 0.899 49 G HN 0.240 nan 8.290 nan 0.000 0.619 50 R N -0.374 119.991 120.500 -0.224 0.000 2.673 50 R HA 0.751 5.091 4.340 -0.000 0.000 0.281 50 R C -1.497 174.840 176.300 0.062 0.000 0.991 50 R CA -0.969 55.177 56.100 0.076 0.000 0.896 50 R CB 1.885 32.403 30.300 0.363 0.000 1.201 50 R HN 0.770 nan 8.270 nan 0.000 0.457 51 I N 5.922 126.551 120.570 0.099 0.000 2.355 51 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 51 I C -0.449 175.745 176.117 0.128 0.000 0.999 51 I CA -0.939 60.417 61.300 0.094 0.000 1.163 51 I CB 1.190 39.271 38.000 0.134 0.000 1.316 51 I HN 0.729 nan 8.210 nan 0.000 0.454 52 I N 8.385 129.017 120.570 0.104 0.000 2.382 52 I HA -0.017 4.153 4.170 -0.000 0.000 0.297 52 I C 1.487 177.648 176.117 0.074 0.000 1.172 52 I CA -0.014 61.348 61.300 0.104 0.000 1.825 52 I CB -0.556 37.453 38.000 0.015 0.000 1.509 52 I HN 0.729 nan 8.210 nan 0.000 0.842 53 T N 3.063 117.699 114.554 0.136 0.000 2.464 53 T HA -0.378 3.972 4.350 -0.000 0.000 0.245 53 T C 1.906 176.679 174.700 0.122 0.000 1.298 53 T CA 2.270 64.462 62.100 0.155 0.000 1.152 53 T CB -0.400 68.560 68.868 0.153 0.000 0.854 53 T HN 0.636 nan 8.240 nan 0.000 0.428 54 I N 0.258 120.892 120.570 0.106 0.000 2.143 54 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 54 I C 2.163 178.285 176.117 0.009 0.000 1.068 54 I CA 1.745 63.087 61.300 0.070 0.000 1.326 54 I CB -0.169 37.862 38.000 0.050 0.000 1.028 54 I HN 0.148 nan 8.210 nan 0.000 0.412 55 L N 0.522 121.708 121.223 -0.062 0.000 2.313 55 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 55 L C 0.955 177.814 176.870 -0.019 0.000 1.119 55 L CA 1.621 56.418 54.840 -0.071 0.000 0.809 55 L CB -0.889 41.088 42.059 -0.137 0.000 0.933 55 L HN 0.441 nan 8.230 nan 0.000 0.449 56 D N -1.588 118.822 120.400 0.016 0.000 2.907 56 D HA -0.166 4.474 4.640 -0.000 0.000 0.226 56 D C -0.468 175.834 176.300 0.002 0.000 1.141 56 D CA 0.516 54.539 54.000 0.038 0.000 0.779 56 D CB -0.845 39.980 40.800 0.042 0.000 1.095 56 D HN 0.013 nan 8.370 nan 0.000 0.430 57 V N -0.166 119.730 119.914 -0.030 0.000 2.628 57 V HA 0.936 5.056 4.120 -0.000 0.000 0.306 57 V C 0.455 176.456 176.094 -0.155 0.000 1.045 57 V CA -0.029 62.211 62.300 -0.099 0.000 0.905 57 V CB 1.836 33.601 31.823 -0.098 0.000 0.997 57 V HN 0.337 nan 8.190 nan 0.000 0.436 58 A N 3.240 125.870 122.820 -0.317 0.000 2.498 58 A HA 0.915 5.235 4.320 -0.000 0.000 0.298 58 A C -1.419 175.704 177.584 -0.769 0.000 1.075 58 A CA -0.542 51.246 52.037 -0.415 0.000 0.714 58 A CB 1.468 20.246 19.000 -0.371 0.000 1.299 58 A HN 0.974 nan 8.150 nan 0.000 0.407 59 H N -0.657 118.160 119.070 -0.422 0.000 2.717 59 H HA 0.664 5.220 4.556 -0.000 0.000 0.366 59 H C -1.421 173.663 175.328 -0.407 0.000 1.132 59 H CA -0.181 55.713 56.048 -0.256 0.000 1.180 59 H CB 1.429 31.239 29.762 0.080 0.000 1.678 59 H HN 0.632 nan 8.280 nan 0.000 0.537 60 Y N -0.325 120.108 120.300 0.221 0.000 2.686 60 Y HA 0.688 5.238 4.550 -0.000 0.000 0.330 60 Y C 0.232 176.269 175.900 0.230 0.000 1.082 60 Y CA -1.587 56.557 58.100 0.075 0.000 1.158 60 Y CB 0.781 39.255 38.460 0.023 0.000 1.333 60 Y HN 0.709 nan 8.280 nan 0.000 0.519 61 A N 1.192 124.213 122.820 0.336 0.000 2.354 61 A HA 0.403 4.723 4.320 -0.000 0.000 0.269 61 A C -1.976 175.805 177.584 0.329 0.000 1.109 61 A CA -1.334 50.948 52.037 0.410 0.000 0.800 61 A CB 0.020 19.224 19.000 0.340 0.000 1.045 61 A HN 0.614 nan 8.150 nan 0.000 0.489 62 P HA -0.205 nan 4.420 nan 0.000 0.213 62 P C 0.464 177.870 177.300 0.176 0.000 1.176 62 P CA 1.732 64.974 63.100 0.237 0.000 0.919 62 P CB -0.124 31.733 31.700 0.262 0.000 0.791 63 H N -1.986 117.155 119.070 0.117 0.000 2.570 63 H HA 0.055 4.611 4.556 -0.000 0.000 0.280 63 H C 1.392 176.765 175.328 0.075 0.000 1.038 63 H CA 0.789 56.891 56.048 0.089 0.000 1.186 63 H CB -0.963 28.855 29.762 0.093 0.000 1.339 63 H HN 0.178 nan 8.280 nan 0.000 0.615 64 L N -1.495 119.827 121.223 0.166 0.000 3.017 64 L HA 0.099 4.439 4.340 -0.000 0.000 0.265 64 L C 0.540 177.408 176.870 -0.002 0.000 1.128 64 L CA -0.118 54.775 54.840 0.087 0.000 0.984 64 L CB 0.352 42.477 42.059 0.109 0.000 1.464 64 L HN 0.017 nan 8.230 nan 0.000 0.556 65 Q N 1.330 121.145 119.800 0.026 0.000 2.398 65 Q HA 0.038 4.378 4.340 -0.000 0.000 0.329 65 Q C 1.130 177.075 176.000 -0.092 0.000 1.079 65 Q CA 1.699 57.476 55.803 -0.042 0.000 1.041 65 Q CB 0.603 29.373 28.738 0.053 0.000 1.084 65 Q HN 0.510 nan 8.270 nan 0.000 0.386 66 G N 3.886 112.577 108.800 -0.181 0.000 2.397 66 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.211 66 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.211 66 G C 0.655 175.464 174.900 -0.151 0.000 1.077 66 G CA 0.183 45.201 45.100 -0.137 0.000 0.649 66 G HN 0.632 nan 8.290 nan 0.000 0.511 67 R N 0.327 120.744 120.500 -0.138 0.000 2.362 67 R HA 0.656 4.996 4.340 -0.000 0.000 0.227 67 R C 0.460 176.666 176.300 -0.157 0.000 0.905 67 R CA 0.547 56.575 56.100 -0.120 0.000 1.067 67 R CB 0.792 31.052 30.300 -0.066 0.000 1.078 67 R HN 0.767 nan 8.270 nan 0.000 0.516 68 V N 0.425 120.188 119.914 -0.252 0.000 2.962 68 V HA 0.586 4.706 4.120 -0.000 0.000 0.313 68 V C -1.432 174.384 176.094 -0.463 0.000 1.099 68 V CA -0.355 61.782 62.300 -0.271 0.000 0.971 68 V CB 2.623 34.352 31.823 -0.157 0.000 1.028 68 V HN 0.265 nan 8.190 nan 0.000 0.430 69 T N 6.493 120.931 114.554 -0.193 0.000 2.956 69 T HA 0.601 4.951 4.350 -0.000 0.000 0.312 69 T C -1.148 173.672 174.700 0.199 0.000 1.151 69 T CA -0.189 61.917 62.100 0.011 0.000 1.024 69 T CB 1.364 70.201 68.868 -0.053 0.000 1.140 69 T HN 0.568 nan 8.240 nan 0.000 0.473 70 I N 3.101 123.905 120.570 0.390 0.000 2.466 70 I HA 0.578 4.748 4.170 -0.000 0.000 0.289 70 I C 0.174 176.407 176.117 0.193 0.000 1.026 70 I CA -0.618 60.818 61.300 0.226 0.000 1.078 70 I CB 2.163 40.289 38.000 0.211 0.000 1.249 70 I HN 0.755 nan 8.210 nan 0.000 0.429 71 T N 2.431 117.110 114.554 0.209 0.000 2.883 71 T HA 0.918 5.268 4.350 -0.000 0.000 0.296 71 T C -0.829 174.031 174.700 0.267 0.000 1.117 71 T CA -0.870 61.356 62.100 0.211 0.000 1.006 71 T CB 2.290 71.267 68.868 0.181 0.000 1.191 71 T HN 0.672 nan 8.240 nan 0.000 0.508 72 A N 0.883 123.848 122.820 0.241 0.000 2.435 72 A HA 0.717 5.037 4.320 -0.000 0.000 0.304 72 A C -1.295 176.416 177.584 0.213 0.000 1.064 72 A CA -0.697 51.487 52.037 0.245 0.000 0.727 72 A CB 1.800 20.998 19.000 0.330 0.000 1.284 72 A HN 0.846 nan 8.150 nan 0.000 0.415 73 D N 1.498 121.967 120.400 0.115 0.000 2.464 73 D HA 0.297 4.937 4.640 -0.000 0.000 0.243 73 D C 0.625 176.812 176.300 -0.188 0.000 1.104 73 D CA -0.286 53.740 54.000 0.044 0.000 0.883 73 D CB 0.922 41.813 40.800 0.151 0.000 1.050 73 D HN 0.499 nan 8.370 nan 0.000 0.524 74 K N 0.620 120.959 120.400 -0.103 0.000 2.211 74 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 74 K C 1.864 178.330 176.600 -0.223 0.000 1.047 74 K CA 1.021 57.193 56.287 -0.192 0.000 0.935 74 K CB 0.216 32.754 32.500 0.063 0.000 0.728 74 K HN 0.213 nan 8.250 nan 0.000 0.452 75 S N 0.635 116.259 115.700 -0.126 0.000 2.344 75 S HA -0.162 4.308 4.470 -0.000 0.000 0.217 75 S C 2.235 176.752 174.600 -0.138 0.000 1.033 75 S CA 2.034 60.178 58.200 -0.094 0.000 1.017 75 S CB -0.722 62.450 63.200 -0.047 0.000 0.941 75 S HN 0.584 nan 8.310 nan 0.000 0.430 76 T N -1.299 113.168 114.554 -0.145 0.000 3.113 76 T HA 0.202 4.552 4.350 -0.000 0.000 0.256 76 T C 0.768 175.307 174.700 -0.268 0.000 1.131 76 T CA 0.839 62.852 62.100 -0.145 0.000 1.074 76 T CB -0.168 68.657 68.868 -0.072 0.000 0.944 76 T HN 0.274 nan 8.240 nan 0.000 0.516 77 S N 0.413 115.812 115.700 -0.503 0.000 3.867 77 S HA -0.126 4.343 4.470 -0.000 0.000 0.334 77 S C -0.013 174.131 174.600 -0.760 0.000 1.069 77 S CA 0.686 58.315 58.200 -0.952 0.000 0.977 77 S CB -1.946 60.959 63.200 -0.492 0.000 0.889 77 S HN 0.870 nan 8.310 nan 0.000 0.484 78 T N 1.192 115.395 114.554 -0.585 0.000 2.908 78 T HA 0.694 5.044 4.350 -0.000 0.000 0.290 78 T C -0.281 174.152 174.700 -0.445 0.000 1.034 78 T CA -0.567 61.263 62.100 -0.451 0.000 1.010 78 T CB 1.977 70.546 68.868 -0.498 0.000 1.068 78 T HN 0.212 nan 8.240 nan 0.000 0.481 79 V N 2.146 121.763 119.914 -0.495 0.000 2.628 79 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 79 V C -1.404 174.478 176.094 -0.353 0.000 1.045 79 V CA -0.819 61.306 62.300 -0.292 0.000 0.905 79 V CB 1.377 33.061 31.823 -0.231 0.000 0.997 79 V HN 0.814 nan 8.190 nan 0.000 0.436 80 Y N 3.393 123.807 120.300 0.190 0.000 2.536 80 Y HA 0.692 5.242 4.550 -0.000 0.000 0.347 80 Y C -0.310 175.499 175.900 -0.151 0.000 1.000 80 Y CA -1.065 57.065 58.100 0.050 0.000 1.051 80 Y CB 1.940 40.386 38.460 -0.023 0.000 1.259 80 Y HN 0.358 nan 8.280 nan 0.000 0.468 81 L N 3.090 124.071 121.223 -0.403 0.000 2.404 81 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 81 L C -1.294 175.274 176.870 -0.504 0.000 0.980 81 L CA -0.342 54.019 54.840 -0.798 0.000 0.836 81 L CB 1.627 42.432 42.059 -2.091 0.000 1.238 81 L HN 0.905 nan 8.230 nan 0.000 0.408 82 E N 5.455 125.472 120.200 -0.306 0.000 2.158 82 E HA 0.492 4.841 4.350 -0.000 0.000 0.271 82 E C -1.772 174.687 176.600 -0.234 0.000 0.911 82 E CA -0.625 55.628 56.400 -0.245 0.000 0.767 82 E CB 2.024 31.627 29.700 -0.162 0.000 1.120 82 E HN 0.678 nan 8.360 nan 0.000 0.405 83 L N 5.513 126.589 121.223 -0.245 0.000 2.333 83 L HA 0.537 4.877 4.340 -0.000 0.000 0.280 83 L C -0.313 176.471 176.870 -0.144 0.000 1.004 83 L CA -0.774 53.951 54.840 -0.192 0.000 0.820 83 L CB 1.417 43.345 42.059 -0.218 0.000 1.247 83 L HN 0.598 nan 8.230 nan 0.000 0.416 84 R N 2.698 123.130 120.500 -0.112 0.000 2.732 84 R HA 0.525 4.865 4.340 -0.000 0.000 0.278 84 R C -0.379 175.884 176.300 -0.061 0.000 0.976 84 R CA -0.628 55.420 56.100 -0.086 0.000 0.963 84 R CB 1.033 31.281 30.300 -0.086 0.000 1.150 84 R HN 0.746 nan 8.270 nan 0.000 0.478 85 N N 0.901 119.573 118.700 -0.047 0.000 2.816 85 N HA -0.152 4.587 4.740 -0.000 0.000 0.247 85 N C -0.661 174.838 175.510 -0.017 0.000 1.100 85 N CA 0.074 53.107 53.050 -0.029 0.000 0.687 85 N CB -1.111 37.360 38.487 -0.027 0.000 1.003 85 N HN 0.493 nan 8.380 nan 0.000 0.554 86 L N 0.687 121.898 121.223 -0.019 0.000 2.529 86 L HA 0.051 4.391 4.340 -0.000 0.000 0.287 86 L C 1.215 178.097 176.870 0.019 0.000 1.241 86 L CA 0.797 55.637 54.840 -0.001 0.000 0.857 86 L CB 0.195 42.250 42.059 -0.007 0.000 1.113 86 L HN 0.219 nan 8.230 nan 0.000 0.504 87 R N 0.349 120.873 120.500 0.040 0.000 2.950 87 R HA 0.307 4.647 4.340 -0.000 0.000 0.253 87 R C 0.889 177.226 176.300 0.061 0.000 1.168 87 R CA -0.187 55.939 56.100 0.043 0.000 1.014 87 R CB 1.256 31.583 30.300 0.045 0.000 1.228 87 R HN 0.666 nan 8.270 nan 0.000 0.487 88 S N 0.044 115.776 115.700 0.053 0.000 2.387 88 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 88 S C 1.215 175.864 174.600 0.082 0.000 1.026 88 S CA 1.536 59.775 58.200 0.066 0.000 0.972 88 S CB -0.339 62.885 63.200 0.040 0.000 0.814 88 S HN 0.727 nan 8.310 nan 0.000 0.477 89 D N 1.515 121.958 120.400 0.072 0.000 2.218 89 D HA -0.143 4.496 4.640 -0.000 0.000 0.204 89 D C 0.957 177.315 176.300 0.097 0.000 0.976 89 D CA 1.002 55.048 54.000 0.076 0.000 0.853 89 D CB -0.779 40.061 40.800 0.066 0.000 0.939 89 D HN 0.321 nan 8.370 nan 0.000 0.481 90 D N 0.761 121.233 120.400 0.119 0.000 2.309 90 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 90 D C 0.235 176.674 176.300 0.231 0.000 0.968 90 D CA 0.580 54.691 54.000 0.184 0.000 0.882 90 D CB -0.480 40.421 40.800 0.168 0.000 0.918 90 D HN 0.151 nan 8.370 nan 0.000 0.503 91 T N 1.263 115.919 114.554 0.170 0.000 2.831 91 T HA 0.382 4.732 4.350 -0.000 0.000 0.291 91 T C 0.269 175.035 174.700 0.111 0.000 0.981 91 T CA 0.316 62.521 62.100 0.175 0.000 1.174 91 T CB 0.581 69.549 68.868 0.168 0.000 0.929 91 T HN 0.188 nan 8.240 nan 0.000 0.532 92 A N 3.123 125.996 122.820 0.088 0.000 2.456 92 A HA 0.567 4.887 4.320 -0.000 0.000 0.294 92 A C -1.229 176.261 177.584 -0.158 0.000 1.057 92 A CA -0.798 51.173 52.037 -0.109 0.000 0.623 92 A CB 0.783 19.597 19.000 -0.310 0.000 1.338 92 A HN 0.535 nan 8.150 nan 0.000 0.464 93 V N 1.451 121.198 119.914 -0.279 0.000 2.348 93 V HA 0.325 4.444 4.120 -0.000 0.000 0.270 93 V C -1.146 174.634 176.094 -0.525 0.000 1.037 93 V CA 0.078 62.165 62.300 -0.355 0.000 0.872 93 V CB 0.043 31.570 31.823 -0.494 0.000 1.002 93 V HN 0.614 nan 8.190 nan 0.000 0.464 94 Y N 5.323 125.532 120.300 -0.153 0.000 2.504 94 Y HA 0.426 4.976 4.550 -0.000 0.000 0.351 94 Y C 0.165 176.182 175.900 0.195 0.000 0.988 94 Y CA -0.264 57.891 58.100 0.091 0.000 1.239 94 Y CB 0.286 38.842 38.460 0.160 0.000 1.128 94 Y HN 0.486 nan 8.280 nan 0.000 0.525 95 F N 2.103 122.313 119.950 0.434 0.000 2.375 95 F HA 0.347 4.874 4.527 -0.000 0.000 0.333 95 F C 0.442 176.244 175.800 0.003 0.000 1.104 95 F CA -1.020 57.171 58.000 0.319 0.000 1.149 95 F CB 0.726 40.006 39.000 0.466 0.000 1.190 95 F HN 0.362 nan 8.300 nan 0.000 0.533 96 c N 3.421 121.938 118.600 -0.137 0.000 2.329 96 c HA 0.929 5.499 4.570 -0.000 0.000 0.329 96 c C -0.313 173.495 174.090 -0.470 0.000 1.275 96 c CA -0.275 55.500 56.329 -0.923 0.000 1.726 96 c CB -0.893 41.065 42.510 -0.921 0.000 2.291 96 c HN 0.930 nan 8.230 nan 0.000 0.514 97 A N 4.247 126.688 122.820 -0.631 0.000 2.515 97 A HA 0.975 5.295 4.320 -0.000 0.000 0.298 97 A C -0.347 176.962 177.584 -0.459 0.000 1.059 97 A CA 0.083 51.693 52.037 -0.711 0.000 0.698 97 A CB 1.510 19.595 19.000 -1.525 0.000 1.289 97 A HN 1.691 nan 8.150 nan 0.000 0.404 98 G N -1.039 107.530 108.800 -0.385 0.000 2.695 98 G HA2 0.739 4.699 3.960 -0.000 0.000 0.290 98 G HA3 0.739 4.699 3.960 -0.000 0.000 0.290 98 G C -1.755 173.014 174.900 -0.217 0.000 1.410 98 G CA -0.309 44.536 45.100 -0.425 0.000 0.844 98 G HN 1.785 nan 8.290 nan 0.000 0.478 99 V N -0.423 119.363 119.914 -0.214 0.000 3.048 99 V HA 0.618 4.738 4.120 -0.000 0.000 0.303 99 V C -1.598 174.405 176.094 -0.153 0.000 1.214 99 V CA -0.999 61.253 62.300 -0.080 0.000 0.984 99 V CB 1.957 33.554 31.823 -0.377 0.000 1.054 99 V HN 0.890 nan 8.190 nan 0.000 0.430 100 Y N 3.282 123.380 120.300 -0.337 0.000 2.397 100 Y HA 0.396 4.946 4.550 -0.000 0.000 0.335 100 Y C 1.159 176.684 175.900 -0.625 0.000 1.213 100 Y CA 0.276 57.882 58.100 -0.823 0.000 1.391 100 Y CB 1.333 39.486 38.460 -0.512 0.000 1.293 100 Y HN 0.739 nan 8.280 nan 0.000 0.557 101 E N 2.936 122.398 120.200 -1.230 0.000 2.539 101 E HA 0.282 4.632 4.350 -0.000 0.000 0.215 101 E C 0.600 176.574 176.600 -1.043 0.000 0.965 101 E CA 0.635 56.368 56.400 -1.111 0.000 1.019 101 E CB 0.574 29.413 29.700 -1.436 0.000 1.059 101 E HN 0.916 nan 8.360 nan 0.000 0.496 102 G N 1.838 109.765 108.800 -1.455 0.000 2.525 102 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.685 102 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.685 102 G C -0.857 173.706 174.900 -0.561 0.000 1.290 102 G CA -0.833 43.779 45.100 -0.815 0.000 0.915 102 G HN 0.042 nan 8.290 nan 0.000 0.548 103 E N 0.801 120.875 120.200 -0.211 0.000 3.259 103 E HA 0.355 4.705 4.350 -0.000 0.000 0.307 103 E C 1.839 178.406 176.600 -0.055 0.000 1.375 103 E CA 0.872 57.224 56.400 -0.080 0.000 1.472 103 E CB -0.334 29.360 29.700 -0.010 0.000 1.174 103 E HN 1.033 nan 8.360 nan 0.000 0.473 104 A N 2.211 124.982 122.820 -0.082 0.000 1.917 104 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 104 A C 1.770 179.389 177.584 0.058 0.000 1.182 104 A CA 1.819 53.901 52.037 0.075 0.000 0.633 104 A CB -0.286 18.812 19.000 0.164 0.000 0.819 104 A HN 0.566 nan 8.150 nan 0.000 0.448 105 D N -0.360 120.066 120.400 0.042 0.000 2.384 105 D HA -0.135 4.505 4.640 -0.000 0.000 0.222 105 D C 0.957 177.278 176.300 0.035 0.000 0.976 105 D CA 1.069 55.099 54.000 0.049 0.000 0.915 105 D CB -0.372 40.465 40.800 0.063 0.000 0.896 105 D HN 0.658 nan 8.370 nan 0.000 0.523 106 E N -0.751 119.465 120.200 0.027 0.000 2.538 106 E HA 0.281 4.631 4.350 -0.000 0.000 0.207 106 E C 1.026 177.636 176.600 0.017 0.000 1.002 106 E CA 0.276 56.689 56.400 0.021 0.000 0.952 106 E CB 1.013 30.724 29.700 0.018 0.000 1.031 106 E HN 0.429 nan 8.360 nan 0.000 0.476 107 G N 2.275 111.088 108.800 0.022 0.000 2.232 107 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.226 107 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.226 107 G C 0.217 175.138 174.900 0.035 0.000 0.996 107 G CA 0.107 45.219 45.100 0.019 0.000 0.626 107 G HN 0.291 nan 8.290 nan 0.000 0.509 108 E N -0.150 120.068 120.200 0.031 0.000 2.338 108 E HA 0.567 4.917 4.350 -0.000 0.000 0.272 108 E C -1.335 175.306 176.600 0.068 0.000 1.029 108 E CA -0.609 55.803 56.400 0.020 0.000 0.872 108 E CB 0.554 30.238 29.700 -0.026 0.000 1.015 108 E HN 0.334 nan 8.360 nan 0.000 0.417 109 Y N 3.148 123.379 120.300 -0.116 0.000 2.313 109 Y HA 0.206 4.756 4.550 -0.000 0.000 0.320 109 Y C 0.414 176.237 175.900 -0.129 0.000 1.171 109 Y CA -0.612 57.400 58.100 -0.147 0.000 1.093 109 Y CB 1.125 39.515 38.460 -0.116 0.000 1.224 109 Y HN 0.581 nan 8.280 nan 0.000 0.421 110 R N 1.864 122.153 120.500 -0.351 0.000 2.193 110 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 110 R C 0.225 176.426 176.300 -0.165 0.000 1.055 110 R CA 0.784 56.754 56.100 -0.216 0.000 0.995 110 R CB -0.083 30.069 30.300 -0.246 0.000 0.893 110 R HN 0.737 nan 8.270 nan 0.000 0.459 111 N N 1.949 120.489 118.700 -0.267 0.000 2.642 111 N HA -0.157 4.583 4.740 -0.000 0.000 0.269 111 N C -1.483 173.942 175.510 -0.141 0.000 1.073 111 N CA 0.256 53.277 53.050 -0.048 0.000 0.748 111 N CB -0.916 37.667 38.487 0.159 0.000 0.894 111 N HN 0.197 nan 8.380 nan 0.000 0.548 112 N N 0.052 118.570 118.700 -0.304 0.000 2.499 112 N HA 0.313 5.053 4.740 -0.000 0.000 0.281 112 N C 1.318 176.592 175.510 -0.393 0.000 1.098 112 N CA 0.518 53.322 53.050 -0.411 0.000 0.979 112 N CB 1.238 39.216 38.487 -0.849 0.000 1.121 112 N HN 0.528 nan 8.380 nan 0.000 0.466 113 G N 1.532 110.182 108.800 -0.251 0.000 2.492 113 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.214 113 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.214 113 G C 0.486 175.317 174.900 -0.115 0.000 1.147 113 G CA -0.004 45.008 45.100 -0.146 0.000 0.809 113 G HN 0.581 nan 8.290 nan 0.000 0.533 114 F N 0.250 120.184 119.950 -0.027 0.000 2.480 114 F HA 0.604 5.131 4.527 -0.000 0.000 0.319 114 F C -0.164 175.634 175.800 -0.004 0.000 1.230 114 F CA -1.501 56.505 58.000 0.010 0.000 1.285 114 F CB 0.304 39.315 39.000 0.017 0.000 1.208 114 F HN -0.190 nan 8.300 nan 0.000 0.579 115 L N 1.771 123.106 121.223 0.186 0.000 2.377 115 L HA 0.401 4.741 4.340 -0.000 0.000 0.270 115 L C 0.578 177.561 176.870 0.187 0.000 0.991 115 L CA -0.850 53.961 54.840 -0.048 0.000 0.851 115 L CB 1.590 43.388 42.059 -0.436 0.000 1.218 115 L HN 0.749 nan 8.230 nan 0.000 0.420 116 K N 1.417 121.908 120.400 0.152 0.000 2.044 116 K HA 0.095 4.415 4.320 -0.000 0.000 0.204 116 K C 0.516 177.113 176.600 -0.004 0.000 1.049 116 K CA 1.216 57.592 56.287 0.148 0.000 0.945 116 K CB 0.323 32.920 32.500 0.163 0.000 0.724 116 K HN 0.480 nan 8.250 nan 0.000 0.440 117 H N -0.725 118.384 119.070 0.065 0.000 2.504 117 H HA 0.137 4.692 4.556 -0.000 0.000 0.322 117 H C -0.945 174.380 175.328 -0.005 0.000 1.055 117 H CA -0.715 55.380 56.048 0.078 0.000 1.231 117 H CB 0.515 30.270 29.762 -0.011 0.000 1.417 117 H HN 0.097 nan 8.280 nan 0.000 0.472 118 W N 1.195 122.510 121.300 0.025 0.000 2.647 118 W HA 0.474 5.134 4.660 -0.000 0.000 0.353 118 W C 0.716 177.247 176.519 0.020 0.000 1.080 118 W CA -0.592 56.745 57.345 -0.015 0.000 1.208 118 W CB 1.206 30.602 29.460 -0.107 0.000 1.396 118 W HN 0.617 nan 8.180 nan 0.000 0.573 119 G N 0.215 109.191 108.800 0.293 0.000 2.528 119 G HA2 0.326 4.286 3.960 -0.000 0.000 0.289 119 G HA3 0.326 4.286 3.960 -0.000 0.000 0.289 119 G C 0.426 175.513 174.900 0.313 0.000 1.192 119 G CA -0.480 44.756 45.100 0.227 0.000 0.921 119 G HN 0.585 nan 8.290 nan 0.000 0.512 120 Q N -0.614 119.327 119.800 0.235 0.000 2.226 120 Q HA 0.295 4.635 4.340 -0.000 0.000 0.204 120 Q C 1.104 177.303 176.000 0.332 0.000 0.975 120 Q CA 0.931 56.873 55.803 0.231 0.000 0.866 120 Q CB -0.233 28.595 28.738 0.150 0.000 0.915 120 Q HN 1.732 nan 8.270 nan 0.000 0.440 121 G N -0.905 108.107 108.800 0.355 0.000 2.907 121 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.686 121 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.686 121 G C -0.732 174.222 174.900 0.090 0.000 1.115 121 G CA -0.393 44.836 45.100 0.214 0.000 0.760 121 G HN 0.207 nan 8.290 nan 0.000 0.620 122 T N 2.633 117.241 114.554 0.089 0.000 2.812 122 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 122 T C 0.017 174.766 174.700 0.081 0.000 0.990 122 T CA -0.490 61.678 62.100 0.114 0.000 0.960 122 T CB 1.682 70.666 68.868 0.194 0.000 0.948 122 T HN 1.078 nan 8.240 nan 0.000 0.438 123 L N 4.931 126.179 121.223 0.041 0.000 2.312 123 L HA 0.724 5.063 4.340 -0.000 0.000 0.281 123 L C -0.982 175.939 176.870 0.085 0.000 1.070 123 L CA -0.283 54.582 54.840 0.042 0.000 0.805 123 L CB 0.967 43.019 42.059 -0.011 0.000 1.174 123 L HN 0.438 nan 8.230 nan 0.000 0.434 124 V N 3.615 123.622 119.914 0.155 0.000 2.482 124 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 124 V C -0.392 175.787 176.094 0.141 0.000 1.026 124 V CA -0.520 61.858 62.300 0.130 0.000 0.856 124 V CB 1.868 33.763 31.823 0.120 0.000 1.001 124 V HN 0.887 nan 8.190 nan 0.000 0.424 125 T N 2.320 116.936 114.554 0.104 0.000 2.756 125 T HA 0.633 4.983 4.350 -0.000 0.000 0.290 125 T C -0.440 174.382 174.700 0.203 0.000 0.985 125 T CA -0.643 61.557 62.100 0.168 0.000 0.955 125 T CB 1.386 70.336 68.868 0.137 0.000 0.930 125 T HN 0.254 nan 8.240 nan 0.000 0.451 126 V N 4.462 124.493 119.914 0.194 0.000 2.293 126 V HA 0.609 4.729 4.120 -0.000 0.000 0.275 126 V C 0.017 176.198 176.094 0.145 0.000 1.021 126 V CA -0.316 62.073 62.300 0.148 0.000 0.815 126 V CB 0.563 32.449 31.823 0.104 0.000 1.025 126 V HN 1.154 nan 8.190 nan 0.000 0.448 127 T N 1.527 116.167 114.554 0.143 0.000 2.802 127 T HA 0.185 4.534 4.350 -0.000 0.000 0.311 127 T C 0.816 175.498 174.700 -0.030 0.000 1.405 127 T CA -0.007 62.115 62.100 0.037 0.000 1.016 127 T CB 1.898 70.760 68.868 -0.011 0.000 1.352 127 T HN 0.574 nan 8.240 nan 0.000 0.498 128 S N -0.156 115.487 115.700 -0.095 0.000 2.561 128 S HA 0.338 4.808 4.470 -0.000 0.000 0.225 128 S C 1.144 175.639 174.600 -0.175 0.000 0.977 128 S CA 0.019 58.160 58.200 -0.099 0.000 0.926 128 S CB -0.299 62.850 63.200 -0.084 0.000 0.769 128 S HN 0.973 nan 8.310 nan 0.000 0.533 129 A N 1.558 124.156 122.820 -0.368 0.000 2.409 129 A HA 0.593 4.912 4.320 -0.000 0.000 0.246 129 A C 0.392 177.763 177.584 -0.355 0.000 1.099 129 A CA -0.113 51.587 52.037 -0.562 0.000 0.789 129 A CB 0.202 18.465 19.000 -1.229 0.000 1.053 129 A HN 0.413 nan 8.150 nan 0.000 0.503 130 S N -1.015 114.580 115.700 -0.176 0.000 2.536 130 S HA 0.526 4.996 4.470 -0.000 0.000 0.298 130 S C -0.076 174.715 174.600 0.318 0.000 1.083 130 S CA -0.452 57.803 58.200 0.091 0.000 0.995 130 S CB 0.895 64.122 63.200 0.046 0.000 1.058 130 S HN 0.786 nan 8.310 nan 0.000 0.488 131 T N 5.038 119.799 114.554 0.345 0.000 2.792 131 T HA 0.195 4.545 4.350 -0.000 0.000 0.286 131 T C -0.223 174.597 174.700 0.201 0.000 0.970 131 T CA 0.504 62.776 62.100 0.286 0.000 1.187 131 T CB -0.621 68.311 68.868 0.107 0.000 0.915 131 T HN 0.639 nan 8.240 nan 0.000 0.529 132 K N 1.762 122.315 120.400 0.254 0.000 2.535 132 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 132 K C 0.187 176.946 176.600 0.266 0.000 0.942 132 K CA -1.231 55.178 56.287 0.204 0.000 0.798 132 K CB 1.429 34.045 32.500 0.193 0.000 1.267 132 K HN 0.484 nan 8.250 nan 0.000 0.434 133 G N 2.964 111.875 108.800 0.185 0.000 2.690 133 G HA2 0.224 4.184 3.960 -0.000 0.000 0.239 133 G HA3 0.224 4.184 3.960 -0.000 0.000 0.239 133 G C -2.014 173.034 174.900 0.247 0.000 1.233 133 G CA -0.802 44.439 45.100 0.235 0.000 0.847 133 G HN 0.560 nan 8.290 nan 0.000 0.588 134 P HA 0.352 nan 4.420 nan 0.000 0.312 134 P C -0.664 176.619 177.300 -0.028 0.000 1.308 134 P CA -0.519 62.630 63.100 0.082 0.000 0.743 134 P CB 1.254 32.879 31.700 -0.124 0.000 1.364 135 S N -0.888 114.728 115.700 -0.139 0.000 2.680 135 S HA 0.268 4.738 4.470 -0.000 0.000 0.262 135 S C -0.579 173.640 174.600 -0.636 0.000 1.138 135 S CA -0.551 57.427 58.200 -0.370 0.000 1.072 135 S CB 0.601 63.586 63.200 -0.358 0.000 1.097 135 S HN 0.149 nan 8.310 nan 0.000 0.468 136 V N 4.289 123.887 119.914 -0.527 0.000 2.498 136 V HA 0.507 4.626 4.120 -0.000 0.000 0.279 136 V C -0.824 174.964 176.094 -0.510 0.000 1.048 136 V CA -0.054 61.995 62.300 -0.418 0.000 0.967 136 V CB 0.112 31.790 31.823 -0.241 0.000 0.988 136 V HN 0.704 nan 8.190 nan 0.000 0.473 137 F N 6.038 126.011 119.950 0.037 0.000 2.493 137 F HA 0.538 5.065 4.527 -0.000 0.000 0.329 137 F C -2.083 173.761 175.800 0.074 0.000 1.126 137 F CA -2.988 55.043 58.000 0.051 0.000 0.937 137 F CB 2.052 41.084 39.000 0.054 0.000 1.146 137 F HN 0.307 nan 8.300 nan 0.000 0.442 138 P HA 0.183 nan 4.420 nan 0.000 0.275 138 P C -0.870 176.552 177.300 0.204 0.000 1.227 138 P CA -0.274 62.962 63.100 0.225 0.000 0.781 138 P CB 1.510 33.326 31.700 0.193 0.000 0.906 139 L N 2.975 124.319 121.223 0.203 0.000 2.297 139 L HA 0.367 4.707 4.340 -0.000 0.000 0.277 139 L C 0.786 177.728 176.870 0.120 0.000 1.040 139 L CA -0.511 54.418 54.840 0.150 0.000 0.867 139 L CB 0.134 42.282 42.059 0.149 0.000 1.244 139 L HN 0.424 nan 8.230 nan 0.000 0.433 140 A N 5.531 128.411 122.820 0.100 0.000 2.572 140 A HA 0.200 4.519 4.320 -0.000 0.000 0.256 140 A C -1.992 175.631 177.584 0.066 0.000 1.041 140 A CA -0.497 51.590 52.037 0.083 0.000 0.790 140 A CB -0.969 18.069 19.000 0.063 0.000 0.947 140 A HN 0.488 nan 8.150 nan 0.000 0.518 141 P HA 0.049 nan 4.420 nan 0.000 0.262 141 P C -0.053 177.265 177.300 0.031 0.000 1.182 141 P CA 0.306 63.429 63.100 0.038 0.000 0.761 141 P CB 0.503 32.236 31.700 0.055 0.000 0.795 142 S N 2.063 117.774 115.700 0.017 0.000 2.898 142 S HA -0.019 4.451 4.470 -0.000 0.000 0.324 142 S C 1.495 176.104 174.600 0.015 0.000 1.171 142 S CA 0.241 58.451 58.200 0.016 0.000 1.288 142 S CB -0.665 62.540 63.200 0.010 0.000 1.490 142 S HN 0.458 nan 8.310 nan 0.000 0.570 143 S N 2.797 118.510 115.700 0.021 0.000 2.458 143 S HA 0.015 4.485 4.470 -0.000 0.000 0.223 143 S C 1.573 176.182 174.600 0.015 0.000 1.019 143 S CA 0.243 58.456 58.200 0.020 0.000 0.937 143 S CB 0.066 63.282 63.200 0.026 0.000 0.788 143 S HN 0.792 nan 8.310 nan 0.000 0.511 144 K N -0.183 120.226 120.400 0.015 0.000 2.440 144 K HA 0.424 4.744 4.320 -0.000 0.000 0.206 144 K C 0.797 177.403 176.600 0.010 0.000 1.025 144 K CA -0.030 56.264 56.287 0.012 0.000 1.135 144 K CB 0.655 33.162 32.500 0.012 0.000 0.856 144 K HN 0.087 nan 8.250 nan 0.000 0.502 145 S N -0.029 115.677 115.700 0.009 0.000 3.249 145 S HA 0.121 4.591 4.470 -0.000 0.000 0.237 145 S C 0.169 174.773 174.600 0.006 0.000 1.007 145 S CA 0.066 58.271 58.200 0.008 0.000 0.811 145 S CB 0.712 63.917 63.200 0.009 0.000 0.832 145 S HN 0.256 nan 8.310 nan 0.000 0.573 146 T N 1.614 116.171 114.554 0.005 0.000 2.855 146 T HA 0.766 5.116 4.350 -0.000 0.000 0.281 146 T C -0.492 174.209 174.700 0.002 0.000 1.007 146 T CA -0.276 61.825 62.100 0.002 0.000 1.009 146 T CB 1.751 70.617 68.868 -0.003 0.000 0.983 146 T HN 0.237 nan 8.240 nan 0.000 0.455 147 S N 0.411 116.111 115.700 0.001 0.000 2.703 147 S HA 0.682 5.152 4.470 -0.000 0.000 0.273 147 S C 0.839 175.439 174.600 -0.000 0.000 1.178 147 S CA 0.587 58.788 58.200 0.002 0.000 0.838 147 S CB 0.939 64.142 63.200 0.004 0.000 1.178 147 S HN 1.401 nan 8.310 nan 0.000 0.494 148 G N 0.251 109.051 108.800 0.001 0.000 2.579 148 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.222 148 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.222 148 G C 0.995 175.893 174.900 -0.003 0.000 1.201 148 G CA 0.935 46.035 45.100 -0.001 0.000 0.710 148 G HN 1.669 nan 8.290 nan 0.000 0.516 149 G N -0.776 108.020 108.800 -0.006 0.000 2.472 149 G HA2 0.576 4.536 3.960 -0.000 0.000 0.199 149 G HA3 0.576 4.536 3.960 -0.000 0.000 0.199 149 G C 0.517 175.410 174.900 -0.013 0.000 1.547 149 G CA 1.562 46.657 45.100 -0.009 0.000 0.701 149 G HN 1.784 nan 8.290 nan 0.000 0.623 150 T N -2.336 112.205 114.554 -0.020 0.000 2.883 150 T HA 0.744 5.094 4.350 -0.000 0.000 0.296 150 T C -1.052 173.629 174.700 -0.033 0.000 1.117 150 T CA -0.108 61.974 62.100 -0.030 0.000 1.006 150 T CB 2.169 71.005 68.868 -0.052 0.000 1.191 150 T HN 1.010 nan 8.240 nan 0.000 0.508 151 A N 0.780 123.575 122.820 -0.041 0.000 2.355 151 A HA 0.915 5.235 4.320 -0.000 0.000 0.317 151 A C 0.038 177.573 177.584 -0.082 0.000 1.094 151 A CA -0.766 51.247 52.037 -0.040 0.000 0.764 151 A CB 1.081 20.073 19.000 -0.013 0.000 1.230 151 A HN 1.530 nan 8.150 nan 0.000 0.448 152 A N 1.793 124.569 122.820 -0.072 0.000 2.310 152 A HA 0.787 5.107 4.320 -0.000 0.000 0.299 152 A C -0.141 177.387 177.584 -0.092 0.000 1.147 152 A CA -0.185 51.790 52.037 -0.104 0.000 0.818 152 A CB 0.059 19.024 19.000 -0.058 0.000 1.096 152 A HN 2.012 nan 8.150 nan 0.000 0.495 153 L N -0.456 120.669 121.223 -0.162 0.000 2.765 153 L HA 1.048 5.388 4.340 -0.000 0.000 0.263 153 L C -0.122 176.651 176.870 -0.161 0.000 1.068 153 L CA -0.355 54.419 54.840 -0.110 0.000 0.903 153 L CB 1.537 43.533 42.059 -0.104 0.000 1.512 153 L HN 1.393 nan 8.230 nan 0.000 0.404 154 G N -0.983 107.841 108.800 0.040 0.000 2.335 154 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 154 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 154 G C -1.784 173.431 174.900 0.526 0.000 1.261 154 G CA -0.115 45.153 45.100 0.280 0.000 0.871 154 G HN 0.848 nan 8.290 nan 0.000 0.491 155 c N -1.221 117.716 118.600 0.563 0.000 2.564 155 c HA 0.884 5.453 4.570 -0.000 0.000 0.381 155 c C -0.402 173.830 174.090 0.238 0.000 1.297 155 c CA -0.316 56.191 56.329 0.298 0.000 1.846 155 c CB 1.336 43.896 42.510 0.084 0.000 2.198 155 c HN 0.811 nan 8.230 nan 0.000 0.507 156 L N 1.629 122.962 121.223 0.183 0.000 2.489 156 L HA 0.446 4.786 4.340 -0.000 0.000 0.257 156 L C -0.759 176.194 176.870 0.137 0.000 1.215 156 L CA 0.152 55.109 54.840 0.195 0.000 0.915 156 L CB 0.757 42.969 42.059 0.254 0.000 1.146 156 L HN 0.495 nan 8.230 nan 0.000 0.494 157 V N 3.497 123.459 119.914 0.080 0.000 2.400 157 V HA 0.166 4.286 4.120 -0.000 0.000 0.263 157 V C 0.592 176.787 176.094 0.168 0.000 1.026 157 V CA 0.024 62.334 62.300 0.018 0.000 1.077 157 V CB 0.009 31.775 31.823 -0.095 0.000 1.054 157 V HN 0.615 nan 8.190 nan 0.000 0.477 158 K N 3.591 124.086 120.400 0.160 0.000 2.203 158 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 158 K C -0.630 176.109 176.600 0.233 0.000 0.944 158 K CA -0.668 55.761 56.287 0.236 0.000 0.829 158 K CB 1.075 33.755 32.500 0.301 0.000 1.125 158 K HN 0.736 nan 8.250 nan 0.000 0.430 159 D N 2.499 123.019 120.400 0.201 0.000 3.508 159 D HA -0.247 4.393 4.640 -0.000 0.000 0.232 159 D C -1.197 175.255 176.300 0.253 0.000 1.131 159 D CA 1.248 55.344 54.000 0.160 0.000 1.040 159 D CB -1.254 39.632 40.800 0.143 0.000 0.879 159 D HN 0.528 nan 8.370 nan 0.000 0.407 160 Y N -0.499 119.903 120.300 0.170 0.000 2.544 160 Y HA 0.750 5.300 4.550 -0.000 0.000 0.342 160 Y C -1.895 174.261 175.900 0.427 0.000 1.062 160 Y CA -1.737 56.490 58.100 0.212 0.000 1.023 160 Y CB 1.514 39.962 38.460 -0.019 0.000 1.308 160 Y HN 0.048 nan 8.280 nan 0.000 0.457 161 F N 6.044 126.277 119.950 0.472 0.000 2.615 161 F HA 0.779 5.306 4.527 -0.000 0.000 0.312 161 F C -2.864 173.193 175.800 0.429 0.000 1.119 161 F CA -2.098 56.137 58.000 0.393 0.000 0.979 161 F CB 2.687 41.818 39.000 0.218 0.000 1.266 161 F HN 0.441 nan 8.300 nan 0.000 0.444 162 P HA 0.261 nan 4.420 nan 0.000 0.332 162 P C -1.174 176.063 177.300 -0.105 0.000 1.348 162 P CA 0.065 62.641 63.100 -0.873 0.000 0.840 162 P CB 1.224 32.159 31.700 -1.274 0.000 2.049 163 Q N -0.627 119.011 119.800 -0.271 0.000 2.241 163 Q HA 0.511 4.851 4.340 -0.000 0.000 0.262 163 Q C -1.899 174.082 176.000 -0.031 0.000 1.014 163 Q CA -1.483 54.242 55.803 -0.130 0.000 0.885 163 Q CB 1.284 29.824 28.738 -0.330 0.000 1.311 163 Q HN 0.409 nan 8.270 nan 0.000 0.461 164 P HA 0.520 nan 4.420 nan 0.000 0.330 164 P C -1.296 176.004 177.300 0.001 0.000 1.274 164 P CA -0.649 62.452 63.100 0.002 0.000 0.802 164 P CB 1.552 33.242 31.700 -0.016 0.000 1.384 165 V N -0.879 118.983 119.914 -0.086 0.000 2.777 165 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 165 V C -0.776 175.239 176.094 -0.132 0.000 1.112 165 V CA -0.254 61.921 62.300 -0.208 0.000 0.917 165 V CB 1.793 33.265 31.823 -0.585 0.000 1.018 165 V HN 0.664 nan 8.190 nan 0.000 0.426 166 T N 5.428 119.917 114.554 -0.109 0.000 2.918 166 T HA 0.784 5.134 4.350 -0.000 0.000 0.283 166 T C -0.634 174.004 174.700 -0.102 0.000 1.001 166 T CA -0.486 61.569 62.100 -0.076 0.000 1.041 166 T CB 1.687 70.524 68.868 -0.052 0.000 1.028 166 T HN 0.685 nan 8.240 nan 0.000 0.511 167 V N 1.238 121.108 119.914 -0.073 0.000 2.851 167 V HA 0.685 4.805 4.120 -0.000 0.000 0.307 167 V C -0.496 175.563 176.094 -0.059 0.000 1.129 167 V CA -0.687 61.554 62.300 -0.098 0.000 0.932 167 V CB 2.377 34.163 31.823 -0.062 0.000 1.024 167 V HN 1.002 nan 8.190 nan 0.000 0.426 168 S N 1.530 117.146 115.700 -0.140 0.000 2.705 168 S HA 0.789 5.258 4.470 -0.000 0.000 0.280 168 S C -2.103 172.369 174.600 -0.213 0.000 1.174 168 S CA -0.660 57.514 58.200 -0.044 0.000 0.823 168 S CB 2.055 65.243 63.200 -0.019 0.000 1.162 168 S HN 0.614 nan 8.310 nan 0.000 0.487 169 W N 1.128 122.426 121.300 -0.002 0.000 2.915 169 W HA 0.502 5.162 4.660 -0.000 0.000 0.337 169 W C -0.355 176.187 176.519 0.039 0.000 1.102 169 W CA -0.240 57.116 57.345 0.017 0.000 1.224 169 W CB 0.679 30.139 29.460 0.000 0.000 1.416 169 W HN 0.772 nan 8.180 nan 0.000 0.503 170 N N 1.651 120.521 118.700 0.284 0.000 2.727 170 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 170 N C 0.429 175.999 175.510 0.100 0.000 1.040 170 N CA 1.503 54.673 53.050 0.199 0.000 0.712 170 N CB -1.488 37.139 38.487 0.234 0.000 0.912 170 N HN 0.560 nan 8.380 nan 0.000 0.545 171 S N -2.301 113.425 115.700 0.043 0.000 3.261 171 S HA -0.207 4.263 4.470 -0.000 0.000 0.287 171 S C 1.203 175.815 174.600 0.019 0.000 1.281 171 S CA 2.218 60.425 58.200 0.012 0.000 1.053 171 S CB -1.351 61.859 63.200 0.017 0.000 1.251 171 S HN 2.029 nan 8.310 nan 0.000 0.659 172 G N -1.427 107.399 108.800 0.043 0.000 2.192 172 G HA2 0.078 4.038 3.960 -0.000 0.000 0.193 172 G HA3 0.078 4.038 3.960 -0.000 0.000 0.193 172 G C 0.793 175.733 174.900 0.067 0.000 0.999 172 G CA 1.018 46.146 45.100 0.046 0.000 0.659 172 G HN 1.588 nan 8.290 nan 0.000 0.503 173 A N -0.005 122.867 122.820 0.087 0.000 1.832 173 A HA 0.567 4.887 4.320 -0.000 0.000 0.214 173 A C 1.486 179.127 177.584 0.095 0.000 1.242 173 A CA 1.540 53.627 52.037 0.082 0.000 0.603 173 A CB -0.371 18.679 19.000 0.084 0.000 0.902 173 A HN 1.282 nan 8.150 nan 0.000 0.455 174 L N 2.506 123.812 121.223 0.139 0.000 2.400 174 L HA 0.151 4.490 4.340 -0.000 0.000 0.262 174 L C 1.110 178.050 176.870 0.116 0.000 1.309 174 L CA 1.315 56.220 54.840 0.109 0.000 1.186 174 L CB -0.492 41.635 42.059 0.114 0.000 1.375 174 L HN 0.452 nan 8.230 nan 0.000 0.433 175 T N -2.602 111.998 114.554 0.075 0.000 3.040 175 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 175 T C 0.838 175.544 174.700 0.010 0.000 1.058 175 T CA -0.074 62.070 62.100 0.073 0.000 0.988 175 T CB -0.079 68.826 68.868 0.062 0.000 0.993 175 T HN 0.428 nan 8.240 nan 0.000 0.519 176 S N 1.026 116.712 115.700 -0.023 0.000 2.554 176 S HA 0.560 5.030 4.470 -0.000 0.000 0.278 176 S C 1.160 175.685 174.600 -0.125 0.000 1.242 176 S CA -0.079 58.085 58.200 -0.059 0.000 1.051 176 S CB 0.868 64.042 63.200 -0.044 0.000 0.986 176 S HN 0.849 nan 8.310 nan 0.000 0.502 177 G N 0.877 109.582 108.800 -0.158 0.000 2.246 177 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.273 177 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.273 177 G C -0.070 174.624 174.900 -0.342 0.000 1.055 177 G CA 0.227 45.176 45.100 -0.252 0.000 0.851 177 G HN 1.412 nan 8.290 nan 0.000 0.500 178 V N -3.264 116.476 119.914 -0.291 0.000 2.604 178 V HA 0.794 4.914 4.120 -0.000 0.000 0.305 178 V C -0.160 175.833 176.094 -0.168 0.000 1.043 178 V CA -1.380 60.766 62.300 -0.257 0.000 0.888 178 V CB 1.847 33.605 31.823 -0.109 0.000 0.995 178 V HN 0.352 nan 8.190 nan 0.000 0.429 179 H N 2.143 121.079 119.070 -0.223 0.000 2.645 179 H HA 0.417 4.973 4.556 -0.000 0.000 0.257 179 H C -0.440 174.579 175.328 -0.515 0.000 1.269 179 H CA -0.606 55.210 56.048 -0.386 0.000 1.409 179 H CB 1.276 30.730 29.762 -0.513 0.000 1.434 179 H HN 0.811 nan 8.280 nan 0.000 0.505 180 T N 4.345 118.814 114.554 -0.142 0.000 2.776 180 T HA 0.075 4.425 4.350 -0.000 0.000 0.292 180 T C 0.240 174.878 174.700 -0.104 0.000 0.921 180 T CA -0.321 61.747 62.100 -0.053 0.000 1.038 180 T CB -0.458 68.440 68.868 0.049 0.000 0.910 180 T HN 0.226 nan 8.240 nan 0.000 0.536 181 F N 3.990 123.995 119.950 0.090 0.000 2.506 181 F HA 0.280 4.807 4.527 -0.000 0.000 0.351 181 F C -1.578 174.263 175.800 0.068 0.000 1.136 181 F CA -2.381 55.656 58.000 0.062 0.000 1.298 181 F CB -0.392 38.647 39.000 0.064 0.000 1.145 181 F HN 0.326 nan 8.300 nan 0.000 0.593 182 P HA 0.110 nan 4.420 nan 0.000 0.267 182 P C -0.709 176.706 177.300 0.192 0.000 1.200 182 P CA -0.167 63.031 63.100 0.163 0.000 0.772 182 P CB 0.484 32.260 31.700 0.126 0.000 0.855 183 A N 2.658 125.590 122.820 0.185 0.000 2.448 183 A HA 0.338 4.658 4.320 -0.000 0.000 0.239 183 A C -0.213 177.498 177.584 0.211 0.000 1.080 183 A CA 0.163 52.339 52.037 0.233 0.000 0.779 183 A CB 0.013 19.173 19.000 0.267 0.000 1.026 183 A HN 0.385 nan 8.150 nan 0.000 0.499 184 V N 2.000 122.037 119.914 0.205 0.000 2.638 184 V HA 0.322 4.441 4.120 -0.000 0.000 0.306 184 V C -0.566 175.587 176.094 0.099 0.000 1.052 184 V CA -0.614 61.774 62.300 0.146 0.000 0.885 184 V CB 1.595 33.467 31.823 0.081 0.000 0.999 184 V HN 0.838 nan 8.190 nan 0.000 0.424 185 L N 5.073 126.317 121.223 0.035 0.000 2.313 185 L HA 0.413 4.753 4.340 -0.000 0.000 0.282 185 L C 0.209 176.977 176.870 -0.170 0.000 1.092 185 L CA 0.670 55.368 54.840 -0.235 0.000 0.831 185 L CB 0.796 42.709 42.059 -0.243 0.000 1.159 185 L HN 0.718 nan 8.230 nan 0.000 0.442 186 Q N 2.572 122.247 119.800 -0.208 0.000 2.221 186 Q HA 0.288 4.627 4.340 -0.000 0.000 0.242 186 Q C 1.243 177.159 176.000 -0.140 0.000 0.940 186 Q CA -0.291 55.435 55.803 -0.128 0.000 0.896 186 Q CB 1.361 30.042 28.738 -0.095 0.000 1.226 186 Q HN 0.786 nan 8.270 nan 0.000 0.463 187 S N 0.532 116.176 115.700 -0.094 0.000 2.407 187 S HA -0.239 4.230 4.470 -0.000 0.000 0.235 187 S C 1.896 176.434 174.600 -0.104 0.000 1.036 187 S CA 1.692 59.840 58.200 -0.086 0.000 1.013 187 S CB -0.330 62.835 63.200 -0.058 0.000 0.820 187 S HN 0.805 nan 8.310 nan 0.000 0.476 188 S N 0.782 116.418 115.700 -0.107 0.000 2.400 188 S HA 0.097 4.567 4.470 -0.000 0.000 0.232 188 S C 1.752 176.250 174.600 -0.171 0.000 1.025 188 S CA 1.319 59.451 58.200 -0.114 0.000 0.993 188 S CB -0.590 62.555 63.200 -0.091 0.000 0.808 188 S HN 0.920 nan 8.310 nan 0.000 0.478 189 G N 0.167 108.829 108.800 -0.230 0.000 2.260 189 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.179 189 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.179 189 G C -0.094 174.541 174.900 -0.442 0.000 1.002 189 G CA -0.103 44.799 45.100 -0.330 0.000 0.677 189 G HN 0.500 nan 8.290 nan 0.000 0.486 190 L N 0.281 121.307 121.223 -0.329 0.000 2.375 190 L HA 0.749 5.089 4.340 -0.000 0.000 0.268 190 L C 0.635 177.260 176.870 -0.409 0.000 1.058 190 L CA -1.433 53.258 54.840 -0.248 0.000 0.803 190 L CB 0.632 42.645 42.059 -0.076 0.000 1.212 190 L HN 0.087 nan 8.230 nan 0.000 0.451 191 Y N -0.380 119.741 120.300 -0.297 0.000 2.565 191 Y HA 0.566 5.116 4.550 -0.000 0.000 0.325 191 Y C 0.456 176.136 175.900 -0.368 0.000 1.221 191 Y CA -0.557 57.300 58.100 -0.406 0.000 1.316 191 Y CB 1.716 39.786 38.460 -0.649 0.000 1.404 191 Y HN 0.503 nan 8.280 nan 0.000 0.527 192 S N 1.129 116.878 115.700 0.083 0.000 2.511 192 S HA 0.472 4.942 4.470 -0.000 0.000 0.283 192 S C -1.592 173.174 174.600 0.276 0.000 1.078 192 S CA -0.825 57.533 58.200 0.263 0.000 0.994 192 S CB -0.367 62.931 63.200 0.163 0.000 1.171 192 S HN 0.613 nan 8.310 nan 0.000 0.444 193 L N 2.450 123.880 121.223 0.344 0.000 2.693 193 L HA 1.048 5.388 4.340 -0.000 0.000 0.253 193 L C -0.005 177.005 176.870 0.234 0.000 1.155 193 L CA -0.733 54.265 54.840 0.263 0.000 1.026 193 L CB 0.155 42.365 42.059 0.251 0.000 1.817 193 L HN 0.503 nan 8.230 nan 0.000 0.556 194 S N -1.154 114.722 115.700 0.294 0.000 2.563 194 S HA 0.544 5.014 4.470 -0.000 0.000 0.279 194 S C -1.127 173.740 174.600 0.445 0.000 1.155 194 S CA -0.595 57.806 58.200 0.335 0.000 0.928 194 S CB 1.398 64.768 63.200 0.283 0.000 1.107 194 S HN 0.846 nan 8.310 nan 0.000 0.462 195 S N 1.852 117.768 115.700 0.359 0.000 2.537 195 S HA 0.922 5.392 4.470 -0.000 0.000 0.301 195 S C -0.516 174.330 174.600 0.410 0.000 1.092 195 S CA -0.479 57.944 58.200 0.373 0.000 1.048 195 S CB 0.882 64.331 63.200 0.416 0.000 1.053 195 S HN 1.065 nan 8.310 nan 0.000 0.501 196 V N 1.215 121.258 119.914 0.216 0.000 3.188 196 V HA 0.967 5.087 4.120 -0.000 0.000 0.305 196 V C -1.084 174.830 176.094 -0.301 0.000 1.232 196 V CA -0.750 61.554 62.300 0.007 0.000 1.043 196 V CB 1.450 33.350 31.823 0.129 0.000 1.068 196 V HN 0.847 nan 8.190 nan 0.000 0.439 197 V N 1.456 121.076 119.914 -0.489 0.000 2.671 197 V HA 0.519 4.639 4.120 -0.000 0.000 0.292 197 V C -0.265 175.546 176.094 -0.472 0.000 1.115 197 V CA 0.329 62.284 62.300 -0.575 0.000 0.918 197 V CB 2.012 33.291 31.823 -0.908 0.000 1.036 197 V HN 1.193 nan 8.190 nan 0.000 0.445 198 T N 6.984 121.337 114.554 -0.334 0.000 2.738 198 T HA 0.514 4.864 4.350 -0.000 0.000 0.294 198 T C -0.061 174.496 174.700 -0.239 0.000 0.914 198 T CA 0.172 62.125 62.100 -0.244 0.000 1.052 198 T CB 0.540 69.306 68.868 -0.169 0.000 0.897 198 T HN 1.147 nan 8.240 nan 0.000 0.522 199 V N 1.838 121.606 119.914 -0.244 0.000 2.914 199 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 199 V C -2.751 173.296 176.094 -0.079 0.000 1.084 199 V CA -3.378 58.815 62.300 -0.178 0.000 0.963 199 V CB 1.880 33.548 31.823 -0.257 0.000 1.025 199 V HN 0.427 nan 8.190 nan 0.000 0.432 200 P HA 0.112 nan 4.420 nan 0.000 0.264 200 P C 0.667 177.989 177.300 0.036 0.000 1.193 200 P CA 0.369 63.470 63.100 0.003 0.000 0.763 200 P CB 1.155 32.861 31.700 0.008 0.000 0.810 201 S N 2.325 118.041 115.700 0.026 0.000 2.399 201 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 201 S C 1.870 176.496 174.600 0.043 0.000 1.022 201 S CA 1.724 59.948 58.200 0.041 0.000 0.983 201 S CB -0.777 62.437 63.200 0.024 0.000 0.803 201 S HN 0.730 nan 8.310 nan 0.000 0.480 202 S N 0.604 116.322 115.700 0.030 0.000 2.584 202 S HA 0.060 4.530 4.470 -0.000 0.000 0.240 202 S C 1.294 175.909 174.600 0.026 0.000 0.975 202 S CA 0.825 59.038 58.200 0.023 0.000 0.949 202 S CB -0.195 63.014 63.200 0.015 0.000 0.761 202 S HN 0.303 nan 8.310 nan 0.000 0.536 203 S N 0.133 115.863 115.700 0.049 0.000 2.663 203 S HA 0.441 4.911 4.470 -0.000 0.000 0.243 203 S C 0.017 174.628 174.600 0.017 0.000 1.009 203 S CA -0.716 57.510 58.200 0.044 0.000 0.988 203 S CB -0.298 62.961 63.200 0.098 0.000 0.896 203 S HN 0.502 nan 8.310 nan 0.000 0.502 204 L N 1.627 122.875 121.223 0.042 0.000 2.260 204 L HA 0.542 4.881 4.340 -0.000 0.000 0.289 204 L C 1.208 178.067 176.870 -0.018 0.000 1.057 204 L CA 0.129 54.988 54.840 0.032 0.000 0.811 204 L CB 0.949 43.057 42.059 0.082 0.000 1.184 204 L HN 0.364 nan 8.230 nan 0.000 0.429 205 G N 1.784 110.544 108.800 -0.065 0.000 2.143 205 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.175 205 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.175 205 G C 0.445 175.307 174.900 -0.064 0.000 1.004 205 G CA 0.309 45.379 45.100 -0.049 0.000 0.671 205 G HN 0.718 nan 8.290 nan 0.000 0.512 206 T N -4.610 109.880 114.554 -0.106 0.000 3.151 206 T HA 0.395 4.744 4.350 -0.000 0.000 0.257 206 T C 0.576 175.194 174.700 -0.137 0.000 0.872 206 T CA 0.941 62.986 62.100 -0.092 0.000 0.873 206 T CB 0.487 69.317 68.868 -0.062 0.000 1.272 206 T HN 0.435 nan 8.240 nan 0.000 0.543 207 Q N 3.841 123.488 119.800 -0.255 0.000 2.721 207 Q HA 0.379 4.718 4.340 -0.000 0.000 0.257 207 Q C -0.300 175.363 176.000 -0.561 0.000 1.070 207 Q CA -0.282 55.314 55.803 -0.344 0.000 0.910 207 Q CB 0.152 28.678 28.738 -0.354 0.000 1.163 207 Q HN 0.518 nan 8.270 nan 0.000 0.501 208 T N 1.060 115.449 114.554 -0.275 0.000 2.642 208 T HA -0.008 4.342 4.350 -0.000 0.000 0.258 208 T C -0.066 174.586 174.700 -0.080 0.000 1.022 208 T CA -0.044 61.953 62.100 -0.172 0.000 1.266 208 T CB -0.434 68.403 68.868 -0.053 0.000 0.987 208 T HN 0.230 nan 8.240 nan 0.000 0.518 209 Y N 3.242 123.626 120.300 0.139 0.000 2.465 209 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 209 Y C 0.803 176.877 175.900 0.291 0.000 1.102 209 Y CA -1.464 56.792 58.100 0.260 0.000 1.358 209 Y CB 0.344 38.969 38.460 0.275 0.000 1.213 209 Y HN 0.585 nan 8.280 nan 0.000 0.525 210 I N 4.099 124.923 120.570 0.424 0.000 2.529 210 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 210 I C -0.774 175.184 176.117 -0.265 0.000 1.088 210 I CA -0.878 60.470 61.300 0.080 0.000 1.062 210 I CB 1.133 39.153 38.000 0.032 0.000 1.218 210 I HN 0.663 nan 8.210 nan 0.000 0.442 211 c N 2.897 120.943 118.600 -0.922 0.000 2.585 211 c HA 0.432 5.002 4.570 -0.000 0.000 0.406 211 c C 0.310 174.001 174.090 -0.665 0.000 1.312 211 c CA -0.611 54.819 56.329 -1.498 0.000 1.924 211 c CB -0.572 40.799 42.510 -1.898 0.000 2.578 211 c HN 0.693 nan 8.230 nan 0.000 0.580 212 N N 2.273 120.670 118.700 -0.505 0.000 2.500 212 N HA 0.506 5.246 4.740 -0.000 0.000 0.236 212 N C -0.616 174.743 175.510 -0.252 0.000 1.022 212 N CA -0.163 52.720 53.050 -0.278 0.000 0.935 212 N CB 1.291 39.676 38.487 -0.170 0.000 1.147 212 N HN 0.687 nan 8.380 nan 0.000 0.512 213 V N 2.061 121.835 119.914 -0.233 0.000 2.483 213 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 213 V C 0.029 176.030 176.094 -0.156 0.000 1.035 213 V CA -0.787 61.387 62.300 -0.209 0.000 0.896 213 V CB 1.516 33.197 31.823 -0.237 0.000 0.986 213 V HN 0.611 nan 8.190 nan 0.000 0.447 214 N N 1.317 119.935 118.700 -0.137 0.000 2.321 214 N HA 0.477 5.217 4.740 -0.000 0.000 0.290 214 N C -0.972 174.515 175.510 -0.037 0.000 1.212 214 N CA -0.649 52.355 53.050 -0.076 0.000 0.767 214 N CB 1.872 40.326 38.487 -0.056 0.000 1.494 214 N HN 0.828 nan 8.380 nan 0.000 0.479 215 H N 2.056 121.054 119.070 -0.121 0.000 2.600 215 H HA 0.173 4.729 4.556 -0.000 0.000 0.224 215 H C 0.143 175.431 175.328 -0.065 0.000 1.413 215 H CA -0.472 55.509 56.048 -0.113 0.000 1.401 215 H CB 0.430 30.121 29.762 -0.119 0.000 1.772 215 H HN 0.427 nan 8.280 nan 0.000 0.528 216 K N 0.832 121.234 120.400 0.004 0.000 2.127 216 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 216 K C -1.077 175.435 176.600 -0.147 0.000 1.050 216 K CA 1.501 57.752 56.287 -0.060 0.000 0.929 216 K CB -1.171 31.308 32.500 -0.034 0.000 0.715 216 K HN 0.514 nan 8.250 nan 0.000 0.457 217 P HA -0.171 nan 4.420 nan 0.000 0.216 217 P C 1.527 178.646 177.300 -0.302 0.000 1.157 217 P CA 2.288 65.203 63.100 -0.308 0.000 0.880 217 P CB -0.078 31.361 31.700 -0.435 0.000 0.791 218 S N -2.982 112.457 115.700 -0.435 0.000 2.524 218 S HA 0.061 4.530 4.470 -0.000 0.000 0.216 218 S C 0.815 175.345 174.600 -0.117 0.000 0.987 218 S CA 0.412 58.483 58.200 -0.215 0.000 0.909 218 S CB -1.102 62.003 63.200 -0.160 0.000 0.781 218 S HN 0.081 nan 8.310 nan 0.000 0.521 219 N N 0.973 119.600 118.700 -0.123 0.000 2.708 219 N HA -0.142 4.598 4.740 -0.000 0.000 0.255 219 N C -1.425 174.063 175.510 -0.036 0.000 1.046 219 N CA 1.116 54.129 53.050 -0.063 0.000 0.715 219 N CB -1.659 36.797 38.487 -0.051 0.000 0.895 219 N HN 0.500 nan 8.380 nan 0.000 0.545 220 T N 1.416 115.958 114.554 -0.019 0.000 2.985 220 T HA 0.197 4.547 4.350 -0.000 0.000 0.315 220 T C -0.590 174.104 174.700 -0.010 0.000 1.001 220 T CA -0.751 61.345 62.100 -0.006 0.000 1.016 220 T CB 1.425 70.300 68.868 0.012 0.000 0.993 220 T HN 0.121 nan 8.240 nan 0.000 0.454 221 K N 3.527 123.911 120.400 -0.027 0.000 2.248 221 K HA 0.539 4.859 4.320 -0.000 0.000 0.281 221 K C -0.819 175.746 176.600 -0.058 0.000 1.054 221 K CA -0.429 55.831 56.287 -0.045 0.000 0.903 221 K CB 1.013 33.487 32.500 -0.043 0.000 1.077 221 K HN 0.407 nan 8.250 nan 0.000 0.474 222 V N 3.744 123.608 119.914 -0.084 0.000 2.513 222 V HA 0.331 4.451 4.120 -0.000 0.000 0.299 222 V C -0.676 175.346 176.094 -0.119 0.000 1.035 222 V CA -0.901 61.340 62.300 -0.098 0.000 0.889 222 V CB 1.989 33.739 31.823 -0.121 0.000 0.988 222 V HN 0.658 nan 8.190 nan 0.000 0.440 223 D N 3.029 123.370 120.400 -0.099 0.000 2.593 223 D HA 0.550 5.190 4.640 -0.000 0.000 0.251 223 D C -0.652 175.599 176.300 -0.083 0.000 1.140 223 D CA -0.556 53.383 54.000 -0.102 0.000 0.855 223 D CB 2.170 42.927 40.800 -0.071 0.000 1.267 223 D HN 0.399 nan 8.370 nan 0.000 0.532 224 K N 1.314 121.656 120.400 -0.097 0.000 2.463 224 K HA 0.267 4.587 4.320 -0.000 0.000 0.255 224 K C -0.758 175.842 176.600 0.000 0.000 0.942 224 K CA -0.780 55.481 56.287 -0.044 0.000 0.814 224 K CB 1.255 33.727 32.500 -0.048 0.000 1.122 224 K HN 0.119 nan 8.250 nan 0.000 0.425 225 K N 4.227 124.650 120.400 0.038 0.000 2.315 225 K HA 0.159 4.479 4.320 -0.000 0.000 0.291 225 K C -0.791 175.885 176.600 0.127 0.000 1.074 225 K CA -0.405 55.929 56.287 0.077 0.000 0.936 225 K CB 0.345 32.878 32.500 0.055 0.000 1.049 225 K HN 0.383 nan 8.250 nan 0.000 0.471 226 V N 5.546 125.587 119.914 0.212 0.000 2.229 226 V HA 0.023 4.143 4.120 -0.000 0.000 0.245 226 V C 0.600 176.835 176.094 0.234 0.000 1.243 226 V CA -0.153 62.306 62.300 0.264 0.000 1.176 226 V CB -0.191 31.891 31.823 0.431 0.000 1.323 226 V HN 0.765 nan 8.190 nan 0.000 0.499 227 E N 5.625 125.915 120.200 0.150 0.000 2.373 227 E HA 0.122 4.472 4.350 -0.000 0.000 0.267 227 E C -1.606 175.063 176.600 0.116 0.000 1.032 227 E CA -1.728 54.736 56.400 0.107 0.000 0.889 227 E CB 1.564 31.306 29.700 0.071 0.000 0.984 227 E HN 0.295 nan 8.360 nan 0.000 0.425 228 P HA -0.150 nan 4.420 nan 0.000 0.231 228 P C 0.232 177.575 177.300 0.072 0.000 1.154 228 P CA 0.844 64.001 63.100 0.094 0.000 0.762 228 P CB 0.032 31.775 31.700 0.070 0.000 0.790 229 K N 0.000 120.440 120.400 0.067 0.000 2.780 229 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 229 K CA 0.000 56.319 56.287 0.054 0.000 0.838 229 K CB 0.000 32.532 32.500 0.052 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543