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 3bhu_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMENFQKVE KIGEGTYGVV YKARNKLTGE VVALKKIRLD XXTEGVPSTA DATA SEQUENCE IREISLLKEL NHPNIVKLLD VIHTENKLYL VFEFLHQDLK KFMDASALTG DATA SEQUENCE IPLPLIKSYL FQLLQGLAFC HSHRVLHRDL KPQNLLINTE GAIKLADFGL DATA SEQUENCE ARAFGVPVRT YXHEVVTLWY RAPEILLGCK YYSTAVDIWS LGCIFAEMVT DATA SEQUENCE RRALFPGDSE IDQLFRIFRT LGTPDEVVWP GVTSMPDYKP SFPKWARQDF DATA SEQUENCE SKVVPPLDED GRSLLSQMLH YDPNKRISAK AALAHPFFQD VTKPVPHLRL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 -1 G C 0.000 174.918 174.900 0.029 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 0 S N -3.501 112.228 115.700 0.049 0.000 3.127 0 S HA 0.595 5.078 4.470 0.023 0.000 0.314 0 S C -0.056 174.567 174.600 0.039 0.000 1.238 0 S CA 1.086 59.299 58.200 0.022 0.000 1.074 0 S CB 1.006 64.235 63.200 0.047 0.000 1.417 0 S HN 1.694 nan 8.310 nan 0.000 0.597 1 M N 0.150 119.792 119.600 0.071 0.000 3.116 1 M HA -0.091 4.403 4.480 0.023 0.000 0.238 1 M C 0.855 177.150 176.300 -0.009 0.000 0.512 1 M CA 1.885 57.224 55.300 0.064 0.000 0.913 1 M CB -1.519 31.038 32.600 -0.071 0.000 3.236 1 M HN 0.777 nan 8.290 nan 0.000 0.311 2 E N -0.414 119.746 120.200 -0.065 0.000 2.208 2 E HA -0.059 4.305 4.350 0.023 0.000 0.193 2 E C 0.735 177.253 176.600 -0.137 0.000 0.988 2 E CA 1.499 57.848 56.400 -0.084 0.000 0.828 2 E CB -0.350 29.305 29.700 -0.076 0.000 0.763 2 E HN 0.677 nan 8.360 nan 0.000 0.478 3 N N 0.066 118.609 118.700 -0.261 0.000 2.398 3 N HA 0.075 4.829 4.740 0.023 0.000 0.188 3 N C -0.697 174.513 175.510 -0.500 0.000 1.122 3 N CA 0.324 53.132 53.050 -0.404 0.000 0.866 3 N CB 0.059 38.223 38.487 -0.539 0.000 0.970 3 N HN 0.073 nan 8.380 nan 0.000 0.462 4 F N 0.694 120.586 119.950 -0.098 0.000 2.436 4 F HA 0.335 4.877 4.527 0.024 0.000 0.340 4 F C 0.618 176.357 175.800 -0.102 0.000 1.113 4 F CA -1.111 56.827 58.000 -0.103 0.000 1.022 4 F CB 1.374 40.294 39.000 -0.134 0.000 1.128 4 F HN -0.250 nan 8.300 nan 0.000 0.466 5 Q N 4.020 123.887 119.800 0.111 0.000 2.400 5 Q HA 0.278 4.632 4.340 0.023 0.000 0.255 5 Q C -0.844 175.170 176.000 0.023 0.000 1.008 5 Q CA -0.515 55.308 55.803 0.033 0.000 0.841 5 Q CB 0.802 29.544 28.738 0.006 0.000 1.220 5 Q HN 0.469 nan 8.270 nan 0.000 0.474 6 K N 2.655 123.048 120.400 -0.012 0.000 2.451 6 K HA 0.056 4.390 4.320 0.023 0.000 0.280 6 K C 0.173 176.777 176.600 0.008 0.000 1.020 6 K CA -0.046 56.228 56.287 -0.021 0.000 1.008 6 K CB 0.957 33.398 32.500 -0.099 0.000 0.917 6 K HN 0.507 nan 8.250 nan 0.000 0.478 7 V N 2.080 122.010 119.914 0.026 0.000 2.627 7 V HA -0.039 4.095 4.120 0.023 0.000 0.239 7 V C 0.427 176.556 176.094 0.059 0.000 1.077 7 V CA 0.998 63.307 62.300 0.015 0.000 1.103 7 V CB -0.221 31.578 31.823 -0.040 0.000 0.802 7 V HN 0.998 nan 8.190 nan 0.000 0.482 8 E N -0.617 119.652 120.200 0.115 0.000 2.417 8 E HA 0.262 4.626 4.350 0.023 0.000 0.280 8 E C -1.154 175.565 176.600 0.199 0.000 1.112 8 E CA -0.876 55.611 56.400 0.146 0.000 0.863 8 E CB 1.399 31.147 29.700 0.080 0.000 1.346 8 E HN 0.024 nan 8.360 nan 0.000 0.443 9 K N 1.700 122.165 120.400 0.109 0.000 2.276 9 K HA 0.283 4.617 4.320 0.023 0.000 0.283 9 K C 0.566 177.153 176.600 -0.022 0.000 1.044 9 K CA -0.141 56.094 56.287 -0.088 0.000 0.944 9 K CB 0.450 32.858 32.500 -0.153 0.000 1.012 9 K HN 0.622 nan 8.250 nan 0.000 0.472 10 I N -0.017 120.536 120.570 -0.028 0.000 4.240 10 I HA 0.420 4.604 4.170 0.023 0.000 0.331 10 I C 0.368 176.494 176.117 0.015 0.000 1.381 10 I CA -0.640 60.684 61.300 0.040 0.000 1.136 10 I CB 1.063 39.145 38.000 0.137 0.000 1.137 10 I HN 0.617 nan 8.210 nan 0.000 0.411 11 G N 0.700 109.487 108.800 -0.022 0.000 2.338 11 G HA2 0.462 4.436 3.960 0.023 0.000 0.295 11 G HA3 0.462 4.436 3.960 0.023 0.000 0.295 11 G C -2.169 172.747 174.900 0.027 0.000 1.461 11 G CA -0.401 44.711 45.100 0.019 0.000 0.817 11 G HN 0.165 nan 8.290 nan 0.000 0.556 12 E N -1.208 119.030 120.200 0.063 0.000 2.429 12 E HA 0.656 5.020 4.350 0.023 0.000 0.280 12 E C -0.050 176.350 176.600 -0.333 0.000 1.068 12 E CA 0.051 56.414 56.400 -0.061 0.000 0.837 12 E CB 2.058 31.685 29.700 -0.122 0.000 1.357 12 E HN 1.810 nan 8.360 nan 0.000 0.455 13 G N -0.032 108.274 108.800 -0.824 0.000 2.564 13 G HA2 0.189 4.163 3.960 0.023 0.000 0.139 13 G HA3 0.189 4.163 3.960 0.023 0.000 0.139 13 G C -1.355 172.933 174.900 -1.021 0.000 1.147 13 G CA 0.160 44.668 45.100 -0.986 0.000 1.031 13 G HN 0.445 nan 8.290 nan 0.000 0.482 14 T N 0.556 114.567 114.554 -0.905 0.000 3.186 14 T HA 0.591 4.955 4.350 0.023 0.000 0.320 14 T C 0.238 174.995 174.700 0.095 0.000 0.955 14 T CA 0.606 62.501 62.100 -0.342 0.000 1.030 14 T CB -0.538 68.230 68.868 -0.167 0.000 1.013 14 T HN 2.040 nan 8.240 nan 0.000 0.454 15 Y N 1.824 122.120 120.300 -0.007 0.000 2.353 15 Y HA 0.014 4.576 4.550 0.021 0.000 0.357 15 Y C 0.384 176.279 175.900 -0.009 0.000 0.979 15 Y CA 0.267 58.366 58.100 -0.001 0.000 1.930 15 Y CB -1.891 36.574 38.460 0.007 0.000 0.989 15 Y HN 1.778 nan 8.280 nan 0.000 0.724 16 G N -1.918 106.928 108.800 0.076 0.000 2.453 16 G HA2 0.543 4.517 3.960 0.023 0.000 0.665 16 G HA3 0.543 4.517 3.960 0.023 0.000 0.665 16 G C -1.818 173.180 174.900 0.163 0.000 1.411 16 G CA -0.587 44.667 45.100 0.257 0.000 0.889 16 G HN 1.429 nan 8.290 nan 0.000 0.651 17 V N 0.458 120.495 119.914 0.204 0.000 2.789 17 V HA 0.761 4.894 4.120 0.023 0.000 0.311 17 V C 0.230 176.380 176.094 0.094 0.000 1.073 17 V CA -0.913 61.434 62.300 0.078 0.000 0.921 17 V CB 2.008 33.801 31.823 -0.050 0.000 1.009 17 V HN 1.027 nan 8.190 nan 0.000 0.426 18 V N 3.933 123.842 119.914 -0.008 0.000 2.435 18 V HA 0.532 4.666 4.120 0.023 0.000 0.290 18 V C -1.114 174.879 176.094 -0.169 0.000 1.030 18 V CA -0.694 61.612 62.300 0.010 0.000 0.881 18 V CB 1.264 33.111 31.823 0.041 0.000 0.983 18 V HN 0.746 nan 8.190 nan 0.000 0.445 19 Y N 2.265 122.636 120.300 0.118 0.000 2.429 19 Y HA 0.473 5.037 4.550 0.022 0.000 0.342 19 Y C 0.332 176.277 175.900 0.075 0.000 1.004 19 Y CA -0.830 57.324 58.100 0.090 0.000 1.075 19 Y CB 1.785 40.293 38.460 0.080 0.000 1.214 19 Y HN 0.510 nan 8.280 nan 0.000 0.455 20 K N 2.349 122.869 120.400 0.200 0.000 2.339 20 K HA 0.722 5.056 4.320 0.023 0.000 0.286 20 K C -0.932 175.675 176.600 0.011 0.000 1.050 20 K CA -0.058 56.259 56.287 0.050 0.000 0.956 20 K CB 0.317 32.768 32.500 -0.082 0.000 0.990 20 K HN 0.829 nan 8.250 nan 0.000 0.475 21 A N 4.183 126.973 122.820 -0.049 0.000 2.569 21 A HA 0.645 4.979 4.320 0.023 0.000 0.290 21 A C -1.487 176.087 177.584 -0.015 0.000 1.136 21 A CA -1.122 50.899 52.037 -0.026 0.000 0.710 21 A CB 1.264 20.244 19.000 -0.033 0.000 1.303 21 A HN 0.895 nan 8.150 nan 0.000 0.413 22 R N 1.283 121.820 120.500 0.060 0.000 2.621 22 R HA 0.488 4.842 4.340 0.023 0.000 0.292 22 R C -0.958 175.452 176.300 0.183 0.000 0.969 22 R CA -0.857 55.294 56.100 0.085 0.000 0.887 22 R CB 1.316 31.616 30.300 0.000 0.000 1.180 22 R HN 0.596 nan 8.270 nan 0.000 0.450 23 N N 2.442 121.255 118.700 0.188 0.000 2.452 23 N HA -0.022 4.732 4.740 0.023 0.000 0.266 23 N C 0.056 175.523 175.510 -0.071 0.000 1.209 23 N CA 0.231 53.266 53.050 -0.025 0.000 0.929 23 N CB 1.015 39.486 38.487 -0.027 0.000 1.063 23 N HN 0.649 nan 8.380 nan 0.000 0.472 24 K N 3.270 123.591 120.400 -0.132 0.000 2.288 24 K HA 0.010 4.344 4.320 0.023 0.000 0.201 24 K C 1.329 177.877 176.600 -0.086 0.000 1.048 24 K CA 0.821 57.054 56.287 -0.090 0.000 0.956 24 K CB 0.404 32.847 32.500 -0.095 0.000 0.746 24 K HN 0.522 nan 8.250 nan 0.000 0.461 25 L N -0.016 121.139 121.223 -0.113 0.000 2.357 25 L HA -0.013 4.340 4.340 0.023 0.000 0.211 25 L C 2.310 179.141 176.870 -0.065 0.000 1.075 25 L CA 0.926 55.712 54.840 -0.090 0.000 0.830 25 L CB 0.006 41.999 42.059 -0.110 0.000 0.996 25 L HN 0.216 nan 8.230 nan 0.000 0.467 26 T N -4.713 109.803 114.554 -0.063 0.000 3.014 26 T HA 0.244 4.608 4.350 0.023 0.000 0.250 26 T C 1.538 176.230 174.700 -0.015 0.000 1.060 26 T CA 0.584 62.664 62.100 -0.034 0.000 1.040 26 T CB 0.833 69.686 68.868 -0.025 0.000 0.971 26 T HN 0.364 nan 8.240 nan 0.000 0.497 27 G N 1.520 110.310 108.800 -0.016 0.000 2.205 27 G HA2 -0.309 3.665 3.960 0.023 0.000 0.261 27 G HA3 -0.309 3.665 3.960 0.023 0.000 0.261 27 G C -0.086 174.824 174.900 0.015 0.000 0.980 27 G CA 0.338 45.437 45.100 -0.003 0.000 0.632 27 G HN 0.863 nan 8.290 nan 0.000 0.533 28 E N 0.658 120.877 120.200 0.032 0.000 2.465 28 E HA 0.333 4.697 4.350 0.023 0.000 0.260 28 E C 0.433 177.073 176.600 0.068 0.000 0.980 28 E CA -0.206 56.230 56.400 0.059 0.000 0.927 28 E CB 0.503 30.251 29.700 0.081 0.000 0.934 28 E HN 0.215 nan 8.360 nan 0.000 0.459 29 V N 5.809 125.747 119.914 0.040 0.000 2.465 29 V HA 0.293 4.427 4.120 0.023 0.000 0.279 29 V C 0.342 176.467 176.094 0.052 0.000 1.045 29 V CA -0.355 61.927 62.300 -0.030 0.000 0.938 29 V CB 0.856 32.579 31.823 -0.167 0.000 0.986 29 V HN 0.556 nan 8.190 nan 0.000 0.467 30 V N 1.680 121.611 119.914 0.029 0.000 3.141 30 V HA 1.040 5.174 4.120 0.023 0.000 0.312 30 V C -0.235 175.937 176.094 0.131 0.000 1.157 30 V CA -1.012 61.344 62.300 0.094 0.000 1.041 30 V CB 2.032 33.851 31.823 -0.006 0.000 1.071 30 V HN 1.074 nan 8.190 nan 0.000 0.441 31 A N 2.567 125.508 122.820 0.202 0.000 2.303 31 A HA 0.863 5.197 4.320 0.023 0.000 0.320 31 A C -0.699 176.996 177.584 0.185 0.000 1.192 31 A CA -0.669 51.507 52.037 0.231 0.000 0.821 31 A CB 0.722 19.870 19.000 0.247 0.000 1.188 31 A HN 0.981 nan 8.150 nan 0.000 0.492 32 L N 2.631 123.955 121.223 0.169 0.000 2.276 32 L HA 0.411 4.765 4.340 0.023 0.000 0.286 32 L C 0.398 177.452 176.870 0.306 0.000 1.024 32 L CA -0.360 54.589 54.840 0.182 0.000 0.826 32 L CB 1.354 43.490 42.059 0.129 0.000 1.211 32 L HN 0.703 nan 8.230 nan 0.000 0.422 33 K N 4.825 125.400 120.400 0.292 0.000 2.263 33 K HA 0.176 4.510 4.320 0.023 0.000 0.282 33 K C -0.317 176.393 176.600 0.183 0.000 1.089 33 K CA -0.454 55.979 56.287 0.243 0.000 0.907 33 K CB 0.629 33.295 32.500 0.277 0.000 1.148 33 K HN 0.408 nan 8.250 nan 0.000 0.470 34 K N 5.862 126.368 120.400 0.177 0.000 2.248 34 K HA 0.225 4.559 4.320 0.023 0.000 0.281 34 K C -0.944 175.641 176.600 -0.025 0.000 1.054 34 K CA -0.423 55.833 56.287 -0.052 0.000 0.903 34 K CB 0.587 33.117 32.500 0.050 0.000 1.077 34 K HN 0.519 nan 8.250 nan 0.000 0.474 35 I N 4.647 125.150 120.570 -0.112 0.000 2.389 35 I HA 0.301 4.485 4.170 0.023 0.000 0.288 35 I C 0.104 176.181 176.117 -0.067 0.000 0.999 35 I CA -0.772 60.509 61.300 -0.032 0.000 1.129 35 I CB 1.660 39.662 38.000 0.003 0.000 1.288 35 I HN 0.503 nan 8.210 nan 0.000 0.444 36 R N 6.103 126.586 120.500 -0.029 0.000 2.340 36 R HA 0.519 4.873 4.340 0.023 0.000 0.300 36 R C -1.072 175.225 176.300 -0.005 0.000 1.069 36 R CA -0.372 55.714 56.100 -0.024 0.000 0.984 36 R CB 0.688 30.983 30.300 -0.008 0.000 1.003 36 R HN 0.519 nan 8.270 nan 0.000 0.459 37 L N 4.841 126.065 121.223 0.001 0.000 2.287 37 L HA 0.294 4.648 4.340 0.023 0.000 0.287 37 L C -0.378 176.502 176.870 0.017 0.000 1.022 37 L CA -0.704 54.148 54.840 0.019 0.000 0.814 37 L CB 1.352 43.436 42.059 0.040 0.000 1.217 37 L HN 0.728 nan 8.230 nan 0.000 0.420 42 E N 1.399 121.609 120.200 0.017 0.000 2.693 42 E HA 0.470 4.834 4.350 0.023 0.000 0.214 42 E C 1.295 177.908 176.600 0.022 0.000 0.990 42 E CA 0.493 56.904 56.400 0.018 0.000 1.047 42 E CB 0.825 30.535 29.700 0.017 0.000 1.039 42 E HN 0.838 nan 8.360 nan 0.000 0.475 43 G N 0.909 109.725 108.800 0.026 0.000 2.562 43 G HA2 -0.320 3.654 3.960 0.023 0.000 0.250 43 G HA3 -0.320 3.654 3.960 0.023 0.000 0.250 43 G C 0.060 174.980 174.900 0.033 0.000 1.269 43 G CA -0.228 44.893 45.100 0.034 0.000 0.919 43 G HN 0.093 nan 8.290 nan 0.000 0.574 44 V N 3.175 123.109 119.914 0.034 0.000 2.529 44 V HA 0.359 4.493 4.120 0.023 0.000 0.292 44 V C -1.221 174.880 176.094 0.010 0.000 1.028 44 V CA -0.222 62.087 62.300 0.016 0.000 1.074 44 V CB 0.834 32.648 31.823 -0.014 0.000 0.958 44 V HN 0.661 nan 8.190 nan 0.000 0.481 45 P HA 0.116 nan 4.420 nan 0.000 0.269 45 P C 0.919 178.228 177.300 0.015 0.000 1.209 45 P CA -0.103 63.007 63.100 0.017 0.000 0.776 45 P CB 0.610 32.324 31.700 0.024 0.000 0.876 46 S N 0.754 116.466 115.700 0.020 0.000 2.400 46 S HA -0.199 4.285 4.470 0.023 0.000 0.232 46 S C 1.667 176.283 174.600 0.025 0.000 1.025 46 S CA 1.864 60.077 58.200 0.021 0.000 0.993 46 S CB -1.796 61.420 63.200 0.027 0.000 0.808 46 S HN 0.621 nan 8.310 nan 0.000 0.478 47 T N 0.834 115.407 114.554 0.032 0.000 2.746 47 T HA 0.073 4.437 4.350 0.023 0.000 0.267 47 T C 2.031 176.757 174.700 0.044 0.000 1.039 47 T CA 1.193 63.318 62.100 0.042 0.000 1.142 47 T CB -0.955 67.945 68.868 0.053 0.000 0.866 47 T HN 0.585 nan 8.240 nan 0.000 0.444 48 A N 1.202 124.043 122.820 0.034 0.000 1.929 48 A HA 0.204 4.538 4.320 0.023 0.000 0.216 48 A C 2.384 179.968 177.584 -0.001 0.000 1.176 48 A CA 0.966 53.015 52.037 0.021 0.000 0.628 48 A CB -0.799 18.203 19.000 0.004 0.000 0.816 48 A HN 0.541 nan 8.150 nan 0.000 0.444 49 I N -0.635 119.930 120.570 -0.007 0.000 2.163 49 I HA -0.300 3.884 4.170 0.023 0.000 0.243 49 I C 2.806 178.922 176.117 -0.002 0.000 1.085 49 I CA 1.537 62.828 61.300 -0.016 0.000 1.347 49 I CB -0.263 37.731 38.000 -0.010 0.000 1.044 49 I HN 0.284 nan 8.210 nan 0.000 0.408 50 R N 0.193 120.702 120.500 0.016 0.000 2.081 50 R HA -0.216 4.138 4.340 0.023 0.000 0.235 50 R C 2.257 178.584 176.300 0.045 0.000 1.131 50 R CA 1.709 57.826 56.100 0.028 0.000 0.960 50 R CB -0.371 29.951 30.300 0.037 0.000 0.856 50 R HN 0.422 nan 8.270 nan 0.000 0.436 51 E N 1.027 121.263 120.200 0.061 0.000 2.077 51 E HA -0.178 4.186 4.350 0.023 0.000 0.193 51 E C 1.889 178.515 176.600 0.044 0.000 0.989 51 E CA 1.139 57.597 56.400 0.096 0.000 0.800 51 E CB -0.005 29.774 29.700 0.131 0.000 0.746 51 E HN 0.268 nan 8.360 nan 0.000 0.452 52 I N 1.103 121.678 120.570 0.010 0.000 2.163 52 I HA -0.270 3.914 4.170 0.023 0.000 0.240 52 I C 2.737 178.829 176.117 -0.042 0.000 1.081 52 I CA 1.358 62.638 61.300 -0.033 0.000 1.353 52 I CB -0.442 37.522 38.000 -0.061 0.000 1.054 52 I HN 0.205 nan 8.210 nan 0.000 0.407 53 S N 1.424 117.105 115.700 -0.030 0.000 2.382 53 S HA -0.123 4.361 4.470 0.023 0.000 0.228 53 S C 1.978 176.556 174.600 -0.036 0.000 1.027 53 S CA 1.030 59.212 58.200 -0.030 0.000 0.991 53 S CB -0.881 62.307 63.200 -0.020 0.000 0.823 53 S HN 0.408 nan 8.310 nan 0.000 0.469 54 L N 0.396 121.598 121.223 -0.034 0.000 2.095 54 L HA 0.142 4.496 4.340 0.023 0.000 0.204 54 L C 2.562 179.349 176.870 -0.140 0.000 1.080 54 L CA 0.861 55.667 54.840 -0.058 0.000 0.759 54 L CB -0.533 41.524 42.059 -0.004 0.000 0.914 54 L HN 0.280 nan 8.230 nan 0.000 0.439 55 L N -0.343 120.781 121.223 -0.165 0.000 2.291 55 L HA -0.119 4.235 4.340 0.023 0.000 0.214 55 L C 2.463 179.263 176.870 -0.117 0.000 1.120 55 L CA 0.858 55.577 54.840 -0.202 0.000 0.799 55 L CB -0.283 41.692 42.059 -0.139 0.000 0.925 55 L HN 0.221 nan 8.230 nan 0.000 0.446 56 K N -0.057 120.292 120.400 -0.086 0.000 2.217 56 K HA -0.126 4.207 4.320 0.023 0.000 0.202 56 K C 1.771 178.341 176.600 -0.050 0.000 1.051 56 K CA 0.968 57.217 56.287 -0.065 0.000 0.952 56 K CB 0.133 32.601 32.500 -0.053 0.000 0.736 56 K HN 0.388 nan 8.250 nan 0.000 0.453 57 E N 0.333 120.501 120.200 -0.053 0.000 2.122 57 E HA 0.007 4.371 4.350 0.023 0.000 0.190 57 E C 0.116 176.698 176.600 -0.031 0.000 0.977 57 E CA 0.309 56.688 56.400 -0.035 0.000 0.820 57 E CB 0.269 29.949 29.700 -0.034 0.000 0.770 57 E HN 0.154 nan 8.360 nan 0.000 0.462 58 L N 2.711 123.901 121.223 -0.055 0.000 2.302 58 L HA 0.224 4.578 4.340 0.023 0.000 0.285 58 L C -0.710 176.150 176.870 -0.017 0.000 1.090 58 L CA -0.146 54.707 54.840 0.021 0.000 0.866 58 L CB 0.125 42.142 42.059 -0.070 0.000 1.244 58 L HN -0.026 nan 8.230 nan 0.000 0.435 59 N N 2.226 120.928 118.700 0.002 0.000 2.501 59 N HA 0.439 5.193 4.740 0.023 0.000 0.245 59 N C -0.928 174.356 175.510 -0.377 0.000 0.974 59 N CA -0.615 52.360 53.050 -0.126 0.000 0.941 59 N CB 0.976 39.430 38.487 -0.055 0.000 1.122 59 N HN 0.456 nan 8.380 nan 0.000 0.507 60 H N 1.328 120.088 119.070 -0.517 0.000 3.038 60 H HA 0.267 4.837 4.556 0.023 0.000 0.362 60 H C -2.255 172.866 175.328 -0.346 0.000 1.167 60 H CA -1.624 54.022 56.048 -0.669 0.000 1.197 60 H CB 1.911 30.998 29.762 -1.124 0.000 1.840 60 H HN 0.222 nan 8.280 nan 0.000 0.540 61 P HA -0.067 nan 4.420 nan 0.000 0.221 61 P C -0.255 176.953 177.300 -0.153 0.000 1.145 61 P CA 1.364 64.250 63.100 -0.357 0.000 0.795 61 P CB 0.209 31.666 31.700 -0.405 0.000 0.775 62 N N -1.300 117.420 118.700 0.035 0.000 2.238 62 N HA 0.236 4.990 4.740 0.023 0.000 0.222 62 N C -0.190 175.361 175.510 0.069 0.000 1.133 62 N CA -0.091 53.017 53.050 0.096 0.000 0.854 62 N CB 0.311 38.874 38.487 0.127 0.000 1.041 62 N HN 0.121 nan 8.380 nan 0.000 0.510 63 I N 0.451 121.050 120.570 0.048 0.000 2.533 63 I HA 0.197 4.380 4.170 0.023 0.000 0.290 63 I C -0.228 175.891 176.117 0.003 0.000 1.056 63 I CA -1.126 60.200 61.300 0.044 0.000 1.057 63 I CB 2.439 40.444 38.000 0.008 0.000 1.240 63 I HN -0.207 nan 8.210 nan 0.000 0.423 64 V N 6.632 126.561 119.914 0.026 0.000 2.584 64 V HA -0.076 4.058 4.120 0.023 0.000 0.303 64 V C 0.493 176.637 176.094 0.083 0.000 1.035 64 V CA 0.558 62.866 62.300 0.013 0.000 1.172 64 V CB 0.621 32.394 31.823 -0.083 0.000 0.896 64 V HN 0.655 nan 8.190 nan 0.000 0.486 65 K N 5.775 126.243 120.400 0.113 0.000 2.276 65 K HA 0.318 4.652 4.320 0.023 0.000 0.285 65 K C -0.660 176.066 176.600 0.210 0.000 1.062 65 K CA -0.743 55.613 56.287 0.115 0.000 0.918 65 K CB 0.830 33.354 32.500 0.040 0.000 1.055 65 K HN 0.577 nan 8.250 nan 0.000 0.477 66 L N 6.685 127.954 121.223 0.076 0.000 2.278 66 L HA 0.163 4.517 4.340 0.023 0.000 0.287 66 L C 0.258 177.037 176.870 -0.152 0.000 1.072 66 L CA 0.351 55.070 54.840 -0.203 0.000 0.819 66 L CB 0.651 42.563 42.059 -0.247 0.000 1.176 66 L HN 0.825 nan 8.230 nan 0.000 0.435 67 L N 2.852 123.976 121.223 -0.166 0.000 2.202 67 L HA 0.308 4.662 4.340 0.023 0.000 0.205 67 L C 0.093 176.921 176.870 -0.070 0.000 1.083 67 L CA 0.365 55.161 54.840 -0.073 0.000 0.790 67 L CB -0.028 42.021 42.059 -0.017 0.000 0.942 67 L HN 0.635 nan 8.230 nan 0.000 0.452 68 D N -2.134 118.192 120.400 -0.122 0.000 2.648 68 D HA 0.368 5.022 4.640 0.023 0.000 0.244 68 D C -1.534 174.700 176.300 -0.110 0.000 1.244 68 D CA -0.200 53.758 54.000 -0.069 0.000 0.772 68 D CB 2.616 43.426 40.800 0.017 0.000 1.379 68 D HN -0.355 nan 8.370 nan 0.000 0.428 69 V N 2.410 122.295 119.914 -0.048 0.000 2.483 69 V HA 0.513 4.647 4.120 0.023 0.000 0.297 69 V C -0.180 175.950 176.094 0.059 0.000 1.027 69 V CA -0.565 61.720 62.300 -0.026 0.000 0.855 69 V CB 1.516 33.310 31.823 -0.048 0.000 0.995 69 V HN 0.429 nan 8.190 nan 0.000 0.424 70 I N 4.879 125.519 120.570 0.117 0.000 2.328 70 I HA 0.399 4.583 4.170 0.023 0.000 0.287 70 I C -0.100 176.171 176.117 0.256 0.000 1.012 70 I CA -0.150 61.256 61.300 0.176 0.000 1.195 70 I CB 0.693 38.793 38.000 0.166 0.000 1.350 70 I HN 0.666 nan 8.210 nan 0.000 0.464 71 H N 6.284 125.404 119.070 0.083 0.000 2.866 71 H HA 0.361 4.930 4.556 0.023 0.000 0.287 71 H C -0.487 174.874 175.328 0.054 0.000 1.106 71 H CA -0.477 55.606 56.048 0.060 0.000 1.396 71 H CB 0.969 30.750 29.762 0.032 0.000 1.469 71 H HN 0.705 nan 8.280 nan 0.000 0.500 72 T N -0.156 114.385 114.554 -0.022 0.000 2.864 72 T HA 0.101 4.465 4.350 0.023 0.000 0.276 72 T C 1.221 175.829 174.700 -0.152 0.000 1.006 72 T CA -0.648 61.392 62.100 -0.099 0.000 0.970 72 T CB 1.527 70.404 68.868 0.015 0.000 1.420 72 T HN 0.636 nan 8.240 nan 0.000 0.601 73 E N 0.249 120.397 120.200 -0.086 0.000 2.077 73 E HA -0.168 4.196 4.350 0.023 0.000 0.193 73 E C 1.381 177.971 176.600 -0.016 0.000 0.989 73 E CA 1.607 57.970 56.400 -0.062 0.000 0.800 73 E CB -0.127 29.553 29.700 -0.034 0.000 0.746 73 E HN 0.703 nan 8.360 nan 0.000 0.452 74 N N -1.239 117.464 118.700 0.005 0.000 2.257 74 N HA 0.079 4.833 4.740 0.023 0.000 0.200 74 N C -0.732 174.788 175.510 0.016 0.000 1.163 74 N CA -0.118 52.942 53.050 0.017 0.000 0.891 74 N CB 0.870 39.366 38.487 0.015 0.000 1.067 74 N HN -0.185 nan 8.380 nan 0.000 0.497 75 K N 0.697 121.113 120.400 0.027 0.000 2.316 75 K HA 0.513 4.847 4.320 0.023 0.000 0.251 75 K C -1.747 174.864 176.600 0.018 0.000 0.934 75 K CA -0.649 55.620 56.287 -0.029 0.000 0.802 75 K CB 2.064 34.559 32.500 -0.008 0.000 1.171 75 K HN -0.151 nan 8.250 nan 0.000 0.426 76 L N 3.767 124.930 121.223 -0.100 0.000 2.372 76 L HA 0.484 4.838 4.340 0.023 0.000 0.274 76 L C -1.855 174.905 176.870 -0.183 0.000 0.988 76 L CA -0.372 54.458 54.840 -0.016 0.000 0.833 76 L CB 0.747 42.812 42.059 0.009 0.000 1.236 76 L HN 0.569 nan 8.230 nan 0.000 0.410 77 Y N 5.153 125.476 120.300 0.039 0.000 2.352 77 Y HA 0.579 5.144 4.550 0.025 0.000 0.339 77 Y C -0.330 175.532 175.900 -0.063 0.000 0.992 77 Y CA -0.797 57.303 58.100 -0.000 0.000 1.100 77 Y CB 1.636 40.081 38.460 -0.025 0.000 1.192 77 Y HN 0.327 nan 8.280 nan 0.000 0.458 78 L N 4.765 126.016 121.223 0.047 0.000 2.272 78 L HA 0.499 4.853 4.340 0.023 0.000 0.289 78 L C -0.709 175.999 176.870 -0.270 0.000 1.032 78 L CA -1.059 53.666 54.840 -0.193 0.000 0.810 78 L CB 0.992 42.888 42.059 -0.270 0.000 1.205 78 L HN 0.333 nan 8.230 nan 0.000 0.422 79 V N 3.965 123.662 119.914 -0.362 0.000 2.364 79 V HA 0.374 4.508 4.120 0.023 0.000 0.272 79 V C -0.157 175.701 176.094 -0.394 0.000 1.036 79 V CA -0.116 61.999 62.300 -0.309 0.000 0.880 79 V CB 0.751 32.423 31.823 -0.252 0.000 0.991 79 V HN 0.392 nan 8.190 nan 0.000 0.460 80 F N 2.128 122.052 119.950 -0.042 0.000 2.556 80 F HA 0.479 5.019 4.527 0.021 0.000 0.327 80 F C 0.730 176.533 175.800 0.005 0.000 1.059 80 F CA -1.186 56.802 58.000 -0.021 0.000 0.953 80 F CB 1.332 40.318 39.000 -0.025 0.000 1.227 80 F HN 0.622 nan 8.300 nan 0.000 0.478 81 E N 0.888 121.230 120.200 0.236 0.000 2.413 81 E HA 0.062 4.426 4.350 0.023 0.000 0.263 81 E C -1.096 175.602 176.600 0.164 0.000 1.015 81 E CA -0.288 56.207 56.400 0.159 0.000 0.916 81 E CB 0.607 30.366 29.700 0.099 0.000 0.947 81 E HN 0.458 nan 8.360 nan 0.000 0.440 82 F N 3.281 123.228 119.950 -0.004 0.000 2.410 82 F HA 0.372 4.913 4.527 0.023 0.000 0.348 82 F C -1.236 174.491 175.800 -0.121 0.000 1.106 82 F CA -0.665 57.292 58.000 -0.071 0.000 1.163 82 F CB 0.528 39.464 39.000 -0.107 0.000 1.129 82 F HN 0.383 nan 8.300 nan 0.000 0.516 83 L N 6.181 126.871 121.223 -0.889 0.000 2.346 83 L HA 0.336 4.690 4.340 0.023 0.000 0.274 83 L C 0.429 176.609 176.870 -1.149 0.000 1.007 83 L CA -0.510 53.882 54.840 -0.748 0.000 0.818 83 L CB 1.800 43.651 42.059 -0.347 0.000 1.284 83 L HN 0.636 nan 8.230 nan 0.000 0.424 84 H N -0.433 118.261 119.070 -0.626 0.000 2.462 84 H HA 0.116 4.686 4.556 0.023 0.000 0.292 84 H C 0.112 175.316 175.328 -0.206 0.000 1.049 84 H CA 0.669 56.497 56.048 -0.366 0.000 1.334 84 H CB 0.237 29.959 29.762 -0.066 0.000 1.404 84 H HN 0.511 nan 8.280 nan 0.000 0.544 85 Q N 0.259 120.005 119.800 -0.091 0.000 2.522 85 Q HA 0.205 4.558 4.340 0.023 0.000 0.285 85 Q C -1.724 174.223 176.000 -0.089 0.000 0.982 85 Q CA -0.972 54.808 55.803 -0.039 0.000 0.805 85 Q CB 1.904 30.670 28.738 0.047 0.000 1.457 85 Q HN 0.318 nan 8.270 nan 0.000 0.394 86 D N 0.733 121.105 120.400 -0.047 0.000 2.277 86 D HA 0.202 4.856 4.640 0.023 0.000 0.250 86 D C 0.679 176.981 176.300 0.003 0.000 1.032 86 D CA -0.699 53.264 54.000 -0.060 0.000 0.947 86 D CB 0.954 41.723 40.800 -0.052 0.000 1.159 86 D HN 0.457 nan 8.370 nan 0.000 0.460 87 L N 0.719 121.926 121.223 -0.027 0.000 2.131 87 L HA -0.095 4.259 4.340 0.023 0.000 0.210 87 L C 1.977 178.942 176.870 0.159 0.000 1.092 87 L CA 1.803 56.683 54.840 0.067 0.000 0.759 87 L CB -0.745 41.306 42.059 -0.014 0.000 0.903 87 L HN 0.557 nan 8.230 nan 0.000 0.435 88 K N 0.121 120.576 120.400 0.092 0.000 2.026 88 K HA -0.170 4.164 4.320 0.023 0.000 0.208 88 K C 2.019 178.686 176.600 0.112 0.000 1.048 88 K CA 1.754 58.102 56.287 0.102 0.000 0.929 88 K CB -0.153 32.391 32.500 0.073 0.000 0.713 88 K HN 0.314 nan 8.250 nan 0.000 0.439 89 K N -0.795 119.670 120.400 0.108 0.000 2.148 89 K HA -0.126 4.207 4.320 0.023 0.000 0.204 89 K C 2.096 178.788 176.600 0.153 0.000 1.050 89 K CA 1.262 57.613 56.287 0.107 0.000 0.942 89 K CB -0.293 32.261 32.500 0.090 0.000 0.724 89 K HN 0.142 nan 8.250 nan 0.000 0.446 90 F N 1.839 121.818 119.950 0.048 0.000 2.146 90 F HA -0.101 4.439 4.527 0.023 0.000 0.298 90 F C 2.101 177.960 175.800 0.099 0.000 1.096 90 F CA 1.325 59.373 58.000 0.079 0.000 1.275 90 F CB -0.114 38.952 39.000 0.110 0.000 1.008 90 F HN -0.107 nan 8.300 nan 0.000 0.480 91 M N -0.144 119.502 119.600 0.076 0.000 2.117 91 M HA -0.205 4.289 4.480 0.023 0.000 0.262 91 M C 1.670 177.942 176.300 -0.048 0.000 1.065 91 M CA 1.722 57.014 55.300 -0.013 0.000 1.114 91 M CB -0.539 32.112 32.600 0.087 0.000 1.361 91 M HN 0.006 nan 8.290 nan 0.000 0.408 92 D N 0.632 121.030 120.400 -0.004 0.000 2.144 92 D HA -0.078 4.576 4.640 0.023 0.000 0.200 92 D C 1.951 178.227 176.300 -0.040 0.000 0.978 92 D CA 1.536 55.533 54.000 -0.006 0.000 0.833 92 D CB -0.211 40.603 40.800 0.024 0.000 0.961 92 D HN 0.334 nan 8.370 nan 0.000 0.470 93 A N 0.125 122.905 122.820 -0.067 0.000 2.067 93 A HA -0.050 4.284 4.320 0.023 0.000 0.219 93 A C 2.085 179.576 177.584 -0.156 0.000 1.158 93 A CA 0.983 52.963 52.037 -0.095 0.000 0.661 93 A CB -0.111 18.844 19.000 -0.074 0.000 0.801 93 A HN 0.090 nan 8.150 nan 0.000 0.452 94 S N -0.041 115.530 115.700 -0.215 0.000 2.634 94 S HA 0.479 4.963 4.470 0.023 0.000 0.221 94 S C 0.863 175.415 174.600 -0.081 0.000 0.952 94 S CA 0.152 58.242 58.200 -0.182 0.000 0.930 94 S CB -0.403 62.621 63.200 -0.294 0.000 0.780 94 S HN 0.718 nan 8.310 nan 0.000 0.498 95 A N 0.648 123.429 122.820 -0.064 0.000 2.466 95 A HA 0.538 4.872 4.320 0.023 0.000 0.238 95 A C 1.106 178.674 177.584 -0.028 0.000 1.074 95 A CA 0.137 52.151 52.037 -0.039 0.000 0.774 95 A CB -0.145 18.836 19.000 -0.030 0.000 1.015 95 A HN 0.521 nan 8.150 nan 0.000 0.498 96 L N -1.079 120.131 121.223 -0.022 0.000 2.756 96 L HA -0.311 4.042 4.340 0.023 0.000 0.430 96 L C 1.747 178.611 176.870 -0.010 0.000 0.699 96 L CA 2.046 56.876 54.840 -0.015 0.000 3.148 96 L CB -1.536 40.515 42.059 -0.013 0.000 0.671 96 L HN 0.967 nan 8.230 nan 0.000 0.752 97 T N -3.069 111.484 114.554 -0.002 0.000 2.954 97 T HA 0.577 4.940 4.350 0.023 0.000 0.252 97 T C 0.975 175.670 174.700 -0.008 0.000 0.983 97 T CA 0.892 62.995 62.100 0.005 0.000 0.941 97 T CB 1.241 70.130 68.868 0.034 0.000 1.141 97 T HN 1.405 nan 8.240 nan 0.000 0.500 98 G N 1.904 110.697 108.800 -0.013 0.000 2.782 98 G HA2 -0.105 3.869 3.960 0.023 0.000 0.228 98 G HA3 -0.105 3.869 3.960 0.023 0.000 0.228 98 G C -0.646 174.218 174.900 -0.060 0.000 1.372 98 G CA -0.570 44.509 45.100 -0.034 0.000 0.862 98 G HN 0.643 nan 8.290 nan 0.000 0.547 99 I N 1.933 122.461 120.570 -0.070 0.000 2.371 99 I HA 0.309 4.492 4.170 0.023 0.000 0.290 99 I C -1.710 174.326 176.117 -0.136 0.000 1.028 99 I CA -1.798 59.434 61.300 -0.113 0.000 1.345 99 I CB 1.361 39.396 38.000 0.057 0.000 1.407 99 I HN 0.233 nan 8.210 nan 0.000 0.501 100 P HA -0.009 nan 4.420 nan 0.000 0.266 100 P C 0.944 178.192 177.300 -0.086 0.000 1.195 100 P CA -0.164 62.830 63.100 -0.177 0.000 0.768 100 P CB 0.800 32.356 31.700 -0.238 0.000 0.838 101 L N 4.588 125.786 121.223 -0.041 0.000 2.013 101 L HA -0.155 4.199 4.340 0.023 0.000 0.212 101 L C -0.737 176.116 176.870 -0.029 0.000 1.073 101 L CA 2.554 57.399 54.840 0.009 0.000 0.753 101 L CB -1.605 40.462 42.059 0.014 0.000 0.890 101 L HN 0.404 nan 8.230 nan 0.000 0.432 102 P HA -0.188 nan 4.420 nan 0.000 0.219 102 P C 1.601 178.827 177.300 -0.123 0.000 1.146 102 P CA 1.089 64.129 63.100 -0.101 0.000 0.808 102 P CB 0.076 31.717 31.700 -0.098 0.000 0.779 103 L N -1.138 119.989 121.223 -0.159 0.000 2.095 103 L HA 0.001 4.355 4.340 0.023 0.000 0.204 103 L C 2.191 178.870 176.870 -0.319 0.000 1.080 103 L CA 1.395 56.041 54.840 -0.323 0.000 0.759 103 L CB -1.103 40.768 42.059 -0.313 0.000 0.914 103 L HN -0.137 nan 8.230 nan 0.000 0.439 104 I N -0.456 120.082 120.570 -0.053 0.000 2.208 104 I HA -0.356 3.828 4.170 0.023 0.000 0.245 104 I C 2.521 178.770 176.117 0.221 0.000 1.097 104 I CA 1.587 62.980 61.300 0.155 0.000 1.363 104 I CB -0.342 37.808 38.000 0.249 0.000 1.051 104 I HN 0.277 nan 8.210 nan 0.000 0.413 105 K N 0.344 120.842 120.400 0.163 0.000 2.057 105 K HA -0.184 4.150 4.320 0.023 0.000 0.206 105 K C 2.370 179.120 176.600 0.250 0.000 1.050 105 K CA 1.636 58.044 56.287 0.202 0.000 0.935 105 K CB -0.082 32.334 32.500 -0.140 0.000 0.715 105 K HN 0.128 nan 8.250 nan 0.000 0.439 106 S N -0.452 115.298 115.700 0.082 0.000 2.356 106 S HA -0.148 4.336 4.470 0.023 0.000 0.223 106 S C 1.895 176.636 174.600 0.235 0.000 1.032 106 S CA 0.955 59.208 58.200 0.088 0.000 1.005 106 S CB -0.360 62.817 63.200 -0.038 0.000 0.867 106 S HN 0.384 nan 8.310 nan 0.000 0.449 107 Y N 1.093 121.448 120.300 0.092 0.000 2.181 107 Y HA 0.015 4.579 4.550 0.024 0.000 0.288 107 Y C 2.289 178.225 175.900 0.060 0.000 1.146 107 Y CA 0.520 58.655 58.100 0.057 0.000 1.164 107 Y CB -1.239 37.256 38.460 0.058 0.000 0.982 107 Y HN 0.296 nan 8.280 nan 0.000 0.515 108 L N -0.952 120.440 121.223 0.281 0.000 2.027 108 L HA -0.196 4.158 4.340 0.023 0.000 0.206 108 L C 2.259 179.181 176.870 0.086 0.000 1.074 108 L CA 1.471 56.416 54.840 0.175 0.000 0.745 108 L CB -1.204 40.938 42.059 0.138 0.000 0.898 108 L HN 0.112 nan 8.230 nan 0.000 0.433 109 F N 0.282 120.130 119.950 -0.170 0.000 2.120 109 F HA -0.300 4.242 4.527 0.024 0.000 0.300 109 F C 2.532 178.174 175.800 -0.262 0.000 1.095 109 F CA 2.103 59.751 58.000 -0.586 0.000 1.249 109 F CB -0.302 38.297 39.000 -0.670 0.000 0.995 109 F HN 0.248 nan 8.300 nan 0.000 0.480 110 Q N -0.171 119.613 119.800 -0.028 0.000 2.119 110 Q HA -0.170 4.184 4.340 0.023 0.000 0.201 110 Q C 2.334 178.275 176.000 -0.098 0.000 0.972 110 Q CA 1.685 57.457 55.803 -0.052 0.000 0.847 110 Q CB -0.278 28.490 28.738 0.051 0.000 0.903 110 Q HN 0.461 nan 8.270 nan 0.000 0.433 111 L N 0.180 121.353 121.223 -0.082 0.000 2.046 111 L HA -0.203 4.150 4.340 0.023 0.000 0.208 111 L C 2.213 179.000 176.870 -0.139 0.000 1.077 111 L CA 0.943 55.722 54.840 -0.103 0.000 0.747 111 L CB -0.340 41.675 42.059 -0.073 0.000 0.896 111 L HN 0.230 nan 8.230 nan 0.000 0.432 112 L N -1.008 120.111 121.223 -0.174 0.000 2.141 112 L HA -0.192 4.161 4.340 0.023 0.000 0.209 112 L C 2.683 179.411 176.870 -0.236 0.000 1.094 112 L CA 1.040 55.766 54.840 -0.189 0.000 0.763 112 L CB -0.427 41.510 42.059 -0.204 0.000 0.908 112 L HN 0.313 nan 8.230 nan 0.000 0.437 113 Q N -0.253 119.361 119.800 -0.309 0.000 2.020 113 Q HA -0.159 4.194 4.340 0.023 0.000 0.202 113 Q C 2.340 178.178 176.000 -0.269 0.000 0.982 113 Q CA 1.602 57.261 55.803 -0.241 0.000 0.838 113 Q CB -0.457 28.187 28.738 -0.156 0.000 0.899 113 Q HN 0.601 nan 8.270 nan 0.000 0.423 114 G N 0.906 109.568 108.800 -0.229 0.000 2.418 114 G HA2 -0.257 3.717 3.960 0.023 0.000 0.217 114 G HA3 -0.257 3.717 3.960 0.023 0.000 0.217 114 G C 1.361 176.146 174.900 -0.191 0.000 1.158 114 G CA 0.611 45.544 45.100 -0.278 0.000 0.771 114 G HN 0.209 nan 8.290 nan 0.000 0.545 115 L N 1.214 122.326 121.223 -0.186 0.000 2.056 115 L HA 0.225 4.579 4.340 0.023 0.000 0.207 115 L C 3.063 179.739 176.870 -0.323 0.000 1.078 115 L CA 1.968 56.651 54.840 -0.262 0.000 0.749 115 L CB -0.638 41.279 42.059 -0.237 0.000 0.901 115 L HN 0.231 nan 8.230 nan 0.000 0.433 116 A N -1.403 121.323 122.820 -0.156 0.000 1.969 116 A HA -0.231 4.103 4.320 0.023 0.000 0.218 116 A C 2.241 179.844 177.584 0.032 0.000 1.169 116 A CA 1.570 53.588 52.037 -0.032 0.000 0.635 116 A CB -1.027 17.966 19.000 -0.012 0.000 0.810 116 A HN 0.491 nan 8.150 nan 0.000 0.445 117 F N 0.335 120.182 119.950 -0.172 0.000 2.102 117 F HA -0.238 4.302 4.527 0.023 0.000 0.298 117 F C 2.542 178.398 175.800 0.092 0.000 1.105 117 F CA 1.731 59.679 58.000 -0.086 0.000 1.239 117 F CB -0.551 38.174 39.000 -0.459 0.000 0.991 117 F HN 0.314 nan 8.300 nan 0.000 0.474 118 C N 0.147 119.532 119.300 0.143 0.000 2.393 118 C HA -0.258 4.216 4.460 0.023 0.000 0.276 118 C C 2.752 177.882 174.990 0.235 0.000 1.215 118 C CA 1.443 60.560 59.018 0.166 0.000 1.743 118 C CB -1.604 26.231 27.740 0.158 0.000 2.044 118 C HN 0.521 nan 8.230 nan 0.000 0.464 119 H N 0.529 119.717 119.070 0.196 0.000 2.387 119 H HA -0.057 4.513 4.556 0.022 0.000 0.299 119 H C 2.452 177.855 175.328 0.126 0.000 1.090 119 H CA 1.712 57.907 56.048 0.245 0.000 1.332 119 H CB -0.850 29.035 29.762 0.204 0.000 1.386 119 H HN 0.403 nan 8.280 nan 0.000 0.516 120 S N 0.059 115.825 115.700 0.109 0.000 2.474 120 S HA -0.102 4.382 4.470 0.023 0.000 0.235 120 S C 0.649 174.992 174.600 -0.430 0.000 0.997 120 S CA 0.767 58.880 58.200 -0.146 0.000 0.949 120 S CB -0.148 62.911 63.200 -0.234 0.000 0.766 120 S HN 0.597 nan 8.310 nan 0.000 0.517 121 H N 0.433 119.370 119.070 -0.221 0.000 2.469 121 H HA 0.293 4.862 4.556 0.022 0.000 0.286 121 H C 0.315 175.491 175.328 -0.253 0.000 1.106 121 H CA -0.402 55.491 56.048 -0.258 0.000 1.055 121 H CB 0.069 29.635 29.762 -0.327 0.000 1.618 121 H HN 0.219 nan 8.280 nan 0.000 0.559 122 R N -1.488 118.824 120.500 -0.314 0.000 3.405 122 R HA -0.152 4.201 4.340 0.023 0.000 0.258 122 R C -1.574 174.372 176.300 -0.590 0.000 1.030 122 R CA 0.500 56.011 56.100 -0.981 0.000 0.691 122 R CB -3.254 26.438 30.300 -1.012 0.000 1.093 122 R HN 0.138 nan 8.270 nan 0.000 0.448 123 V N 1.243 121.208 119.914 0.085 0.000 2.448 123 V HA 0.473 4.607 4.120 0.023 0.000 0.295 123 V C 0.490 176.944 176.094 0.600 0.000 1.025 123 V CA -0.854 61.637 62.300 0.317 0.000 0.859 123 V CB 1.806 33.789 31.823 0.266 0.000 0.988 123 V HN 0.313 nan 8.190 nan 0.000 0.431 124 L N 4.216 125.759 121.223 0.534 0.000 2.289 124 L HA 0.466 4.820 4.340 0.023 0.000 0.285 124 L C 1.378 178.425 176.870 0.295 0.000 1.049 124 L CA -0.581 54.520 54.840 0.436 0.000 0.804 124 L CB 1.146 43.389 42.059 0.306 0.000 1.195 124 L HN 0.754 nan 8.230 nan 0.000 0.428 125 H N 4.775 123.934 119.070 0.148 0.000 2.317 125 H HA 0.008 4.580 4.556 0.025 0.000 0.304 125 H C 0.634 175.919 175.328 -0.071 0.000 1.067 125 H CA 1.445 57.436 56.048 -0.095 0.000 1.352 125 H CB 0.536 30.140 29.762 -0.263 0.000 1.398 125 H HN 0.612 nan 8.280 nan 0.000 0.510 126 R N -0.136 120.450 120.500 0.145 0.000 3.936 126 R HA -0.170 4.183 4.340 0.023 0.000 0.366 126 R C -0.745 175.587 176.300 0.053 0.000 1.158 126 R CA 0.984 57.129 56.100 0.075 0.000 0.969 126 R CB -1.715 28.610 30.300 0.043 0.000 1.504 126 R HN 0.324 nan 8.270 nan 0.000 0.538 127 D N 0.227 120.733 120.400 0.177 0.000 3.404 127 D HA 0.203 4.857 4.640 0.023 0.000 0.329 127 D C -0.703 175.686 176.300 0.147 0.000 1.421 127 D CA -0.219 53.852 54.000 0.119 0.000 0.742 127 D CB 0.344 41.147 40.800 0.004 0.000 1.290 127 D HN 0.109 nan 8.370 nan 0.000 0.600 128 L N 2.169 123.425 121.223 0.055 0.000 2.385 128 L HA 0.290 4.644 4.340 0.023 0.000 0.281 128 L C 0.554 177.235 176.870 -0.315 0.000 1.106 128 L CA 0.366 55.085 54.840 -0.202 0.000 0.856 128 L CB 0.080 42.017 42.059 -0.203 0.000 1.186 128 L HN 0.085 nan 8.230 nan 0.000 0.453 129 K N 2.638 122.787 120.400 -0.420 0.000 2.556 129 K HA 0.505 4.839 4.320 0.023 0.000 0.274 129 K C -2.747 173.614 176.600 -0.399 0.000 0.966 129 K CA -1.745 54.091 56.287 -0.752 0.000 0.865 129 K CB 1.776 33.897 32.500 -0.632 0.000 1.444 129 K HN -0.142 nan 8.250 nan 0.000 0.433 130 P HA -0.124 nan 4.420 nan 0.000 0.220 130 P C 0.744 177.986 177.300 -0.097 0.000 1.148 130 P CA 1.097 64.122 63.100 -0.125 0.000 0.803 130 P CB 0.204 31.902 31.700 -0.004 0.000 0.782 131 Q N -0.718 119.027 119.800 -0.092 0.000 2.226 131 Q HA -0.096 4.258 4.340 0.023 0.000 0.204 131 Q C 1.233 177.181 176.000 -0.087 0.000 0.975 131 Q CA 1.163 56.928 55.803 -0.064 0.000 0.866 131 Q CB -0.724 27.988 28.738 -0.043 0.000 0.915 131 Q HN 0.252 nan 8.270 nan 0.000 0.440 132 N N -0.601 118.026 118.700 -0.121 0.000 2.268 132 N HA 0.138 4.892 4.740 0.023 0.000 0.204 132 N C -0.855 174.553 175.510 -0.171 0.000 1.124 132 N CA 0.212 53.185 53.050 -0.128 0.000 0.838 132 N CB 0.591 39.025 38.487 -0.090 0.000 0.994 132 N HN 0.184 nan 8.380 nan 0.000 0.489 133 L N 1.332 122.450 121.223 -0.176 0.000 2.294 133 L HA 0.480 4.833 4.340 0.023 0.000 0.283 133 L C -0.508 176.239 176.870 -0.204 0.000 1.015 133 L CA -0.453 54.267 54.840 -0.200 0.000 0.831 133 L CB 1.469 43.405 42.059 -0.205 0.000 1.217 133 L HN -0.240 nan 8.230 nan 0.000 0.420 134 L N 5.130 126.223 121.223 -0.217 0.000 2.325 134 L HA 0.656 5.009 4.340 0.023 0.000 0.278 134 L C -0.153 176.561 176.870 -0.261 0.000 1.023 134 L CA -0.756 53.950 54.840 -0.223 0.000 0.811 134 L CB 2.043 43.970 42.059 -0.219 0.000 1.249 134 L HN 0.558 nan 8.230 nan 0.000 0.431 135 I N -0.201 120.213 120.570 -0.260 0.000 2.693 135 I HA 0.645 4.829 4.170 0.023 0.000 0.303 135 I C -0.802 175.230 176.117 -0.142 0.000 1.025 135 I CA -0.666 60.467 61.300 -0.279 0.000 1.086 135 I CB 2.055 39.801 38.000 -0.423 0.000 1.268 135 I HN 0.620 nan 8.210 nan 0.000 0.440 136 N N 1.041 119.685 118.700 -0.094 0.000 2.653 136 N HA 0.347 5.101 4.740 0.023 0.000 0.294 136 N C 0.540 175.960 175.510 -0.150 0.000 1.305 136 N CA -0.212 52.833 53.050 -0.009 0.000 0.827 136 N CB 0.700 39.238 38.487 0.085 0.000 1.415 136 N HN 0.736 nan 8.380 nan 0.000 0.546 137 T N -3.672 110.691 114.554 -0.320 0.000 3.072 137 T HA 0.047 4.411 4.350 0.023 0.000 0.266 137 T C 0.532 175.169 174.700 -0.105 0.000 1.127 137 T CA 0.794 62.742 62.100 -0.255 0.000 1.107 137 T CB -0.209 68.452 68.868 -0.344 0.000 0.910 137 T HN 0.481 nan 8.240 nan 0.000 0.513 138 E N 0.709 120.871 120.200 -0.062 0.000 2.472 138 E HA 0.263 4.626 4.350 0.023 0.000 0.196 138 E C 1.616 178.214 176.600 -0.002 0.000 1.033 138 E CA 0.575 56.962 56.400 -0.023 0.000 0.886 138 E CB 0.421 30.116 29.700 -0.008 0.000 0.944 138 E HN 0.710 nan 8.360 nan 0.000 0.492 139 G N 0.957 109.765 108.800 0.014 0.000 2.184 139 G HA2 -0.220 3.754 3.960 0.023 0.000 0.206 139 G HA3 -0.220 3.754 3.960 0.023 0.000 0.206 139 G C 0.480 175.465 174.900 0.141 0.000 0.995 139 G CA 0.010 45.155 45.100 0.075 0.000 0.651 139 G HN 0.448 nan 8.290 nan 0.000 0.511 140 A N -0.028 122.823 122.820 0.050 0.000 2.388 140 A HA 0.778 5.111 4.320 0.023 0.000 0.257 140 A C 0.056 177.588 177.584 -0.088 0.000 1.095 140 A CA 0.282 52.324 52.037 0.008 0.000 0.791 140 A CB 0.736 19.720 19.000 -0.026 0.000 1.029 140 A HN 1.316 nan 8.150 nan 0.000 0.489 141 I N 0.959 121.442 120.570 -0.145 0.000 2.608 141 I HA 0.543 4.727 4.170 0.023 0.000 0.295 141 I C -0.821 175.188 176.117 -0.180 0.000 1.049 141 I CA -0.622 60.491 61.300 -0.311 0.000 1.063 141 I CB 1.721 39.357 38.000 -0.608 0.000 1.248 141 I HN 0.706 nan 8.210 nan 0.000 0.424 142 K N 7.541 127.833 120.400 -0.180 0.000 2.464 142 K HA 0.517 4.850 4.320 0.023 0.000 0.253 142 K C -1.416 175.116 176.600 -0.114 0.000 0.933 142 K CA -0.806 55.414 56.287 -0.111 0.000 0.801 142 K CB 2.400 34.849 32.500 -0.086 0.000 1.271 142 K HN 0.497 nan 8.250 nan 0.000 0.430 143 L N 2.185 123.371 121.223 -0.061 0.000 2.410 143 L HA 0.447 4.801 4.340 0.023 0.000 0.273 143 L C 0.239 177.168 176.870 0.098 0.000 1.152 143 L CA -0.166 54.632 54.840 -0.069 0.000 0.855 143 L CB 0.414 42.433 42.059 -0.068 0.000 1.129 143 L HN 0.746 nan 8.230 nan 0.000 0.463 144 A N 2.218 125.042 122.820 0.007 0.000 2.486 144 A HA 0.587 4.920 4.320 0.023 0.000 0.289 144 A C -0.621 176.991 177.584 0.048 0.000 1.176 144 A CA -0.435 51.625 52.037 0.038 0.000 0.757 144 A CB 1.357 20.255 19.000 -0.170 0.000 1.337 144 A HN 0.749 nan 8.150 nan 0.000 0.423 145 D N -1.397 118.990 120.400 -0.023 0.000 3.908 145 D HA -0.146 4.508 4.640 0.023 0.000 0.237 145 D C -0.874 175.352 176.300 -0.124 0.000 1.091 145 D CA 0.726 54.678 54.000 -0.081 0.000 1.147 145 D CB -0.973 39.741 40.800 -0.144 0.000 0.857 145 D HN 0.429 nan 8.370 nan 0.000 0.410 146 F N 0.696 120.569 119.950 -0.128 0.000 2.684 146 F HA 0.352 4.891 4.527 0.021 0.000 0.298 146 F C 2.195 177.926 175.800 -0.115 0.000 1.120 146 F CA 0.178 58.079 58.000 -0.166 0.000 1.332 146 F CB 0.636 39.609 39.000 -0.044 0.000 0.986 146 F HN 0.374 nan 8.300 nan 0.000 0.524 147 G N 0.018 108.833 108.800 0.026 0.000 2.432 147 G HA2 -0.189 3.784 3.960 0.023 0.000 0.219 147 G HA3 -0.189 3.784 3.960 0.023 0.000 0.219 147 G C 1.424 176.322 174.900 -0.002 0.000 1.135 147 G CA 0.706 45.827 45.100 0.034 0.000 0.767 147 G HN 0.182 nan 8.290 nan 0.000 0.550 148 L N 0.737 121.912 121.223 -0.080 0.000 2.607 148 L HA 0.490 4.843 4.340 0.023 0.000 0.228 148 L C 1.712 178.526 176.870 -0.093 0.000 1.123 148 L CA -0.858 53.934 54.840 -0.080 0.000 0.890 148 L CB -0.761 41.239 42.059 -0.099 0.000 1.103 148 L HN 0.233 nan 8.230 nan 0.000 0.468 149 A N 0.015 122.775 122.820 -0.101 0.000 2.280 149 A HA 0.578 4.911 4.320 0.023 0.000 0.268 149 A C 0.397 178.007 177.584 0.043 0.000 1.111 149 A CA -0.190 51.831 52.037 -0.026 0.000 0.814 149 A CB 0.635 19.706 19.000 0.118 0.000 1.093 149 A HN 0.267 nan 8.150 nan 0.000 0.498 150 R N -0.931 119.615 120.500 0.077 0.000 2.604 150 R HA 0.503 4.857 4.340 0.023 0.000 0.270 150 R C -1.144 175.182 176.300 0.042 0.000 1.052 150 R CA -0.364 55.741 56.100 0.009 0.000 0.902 150 R CB 2.018 32.249 30.300 -0.115 0.000 1.233 150 R HN 0.989 nan 8.270 nan 0.000 0.455 151 A N 4.343 127.152 122.820 -0.017 0.000 2.354 151 A HA 0.435 4.768 4.320 0.023 0.000 0.281 151 A C -0.340 177.205 177.584 -0.065 0.000 1.174 151 A CA -0.329 51.677 52.037 -0.051 0.000 0.828 151 A CB -0.237 18.726 19.000 -0.062 0.000 1.099 151 A HN 0.516 nan 8.150 nan 0.000 0.516 152 F N 1.666 121.573 119.950 -0.071 0.000 2.450 152 F HA 0.843 5.382 4.527 0.020 0.000 0.328 152 F C 0.554 176.391 175.800 0.063 0.000 1.068 152 F CA -0.798 57.190 58.000 -0.021 0.000 1.007 152 F CB 0.845 39.877 39.000 0.052 0.000 1.251 152 F HN 0.599 nan 8.300 nan 0.000 0.492 153 G N 0.059 109.074 108.800 0.358 0.000 2.491 153 G HA2 0.584 4.557 3.960 0.023 0.000 0.327 153 G HA3 0.584 4.557 3.960 0.023 0.000 0.327 153 G C -1.811 173.260 174.900 0.284 0.000 1.189 153 G CA -1.041 44.178 45.100 0.198 0.000 0.956 153 G HN 0.681 nan 8.290 nan 0.000 0.491 154 V N 2.494 122.494 119.914 0.144 0.000 2.407 154 V HA 0.389 4.523 4.120 0.023 0.000 0.291 154 V C -1.405 174.708 176.094 0.032 0.000 1.018 154 V CA -1.013 61.357 62.300 0.116 0.000 0.842 154 V CB 1.048 32.930 31.823 0.099 0.000 0.996 154 V HN 0.816 nan 8.190 nan 0.000 0.426 155 P HA 0.400 nan 4.420 nan 0.000 0.274 155 P C -0.325 176.926 177.300 -0.082 0.000 1.256 155 P CA -0.304 62.757 63.100 -0.065 0.000 0.795 155 P CB 0.928 32.533 31.700 -0.158 0.000 1.038 156 V N -1.376 118.443 119.914 -0.159 0.000 2.811 156 V HA 0.295 4.429 4.120 0.023 0.000 0.302 156 V C 0.630 176.480 176.094 -0.408 0.000 1.063 156 V CA -0.539 61.661 62.300 -0.166 0.000 1.088 156 V CB 0.039 31.757 31.823 -0.174 0.000 0.982 156 V HN 0.419 nan 8.190 nan 0.000 0.485 157 R N 1.824 122.064 120.500 -0.434 0.000 2.549 157 R HA 0.430 4.784 4.340 0.023 0.000 0.259 157 R C 0.058 175.952 176.300 -0.677 0.000 1.095 157 R CA -0.600 55.266 56.100 -0.389 0.000 1.148 157 R CB 0.955 31.115 30.300 -0.233 0.000 1.181 157 R HN 0.864 nan 8.270 nan 0.000 0.571 158 T N 2.334 116.729 114.554 -0.266 0.000 2.817 158 T HA 0.142 4.505 4.350 0.023 0.000 0.295 158 T C -0.621 173.855 174.700 -0.374 0.000 0.958 158 T CA 0.536 62.440 62.100 -0.327 0.000 1.157 158 T CB -0.111 68.648 68.868 -0.182 0.000 0.898 158 T HN 0.207 nan 8.240 nan 0.000 0.536 162 E N 1.238 121.410 120.200 -0.046 0.000 2.476 162 E HA -0.242 4.121 4.350 0.023 0.000 0.236 162 E C 0.577 177.007 176.600 -0.282 0.000 0.891 162 E CA 2.308 58.616 56.400 -0.153 0.000 1.021 162 E CB -0.549 29.120 29.700 -0.053 0.000 1.055 162 E HN 0.219 nan 8.360 nan 0.000 0.533 163 V N -3.750 116.053 119.914 -0.185 0.000 3.120 163 V HA 0.551 4.685 4.120 0.023 0.000 0.303 163 V C -0.568 175.467 176.094 -0.097 0.000 1.238 163 V CA -1.100 61.139 62.300 -0.101 0.000 1.008 163 V CB 2.068 33.839 31.823 -0.086 0.000 1.064 163 V HN 0.458 nan 8.190 nan 0.000 0.434 164 V N -0.178 119.712 119.914 -0.040 0.000 3.368 164 V HA -0.138 3.995 4.120 0.023 0.000 0.484 164 V C 0.386 176.506 176.094 0.043 0.000 0.682 164 V CA 0.501 62.812 62.300 0.018 0.000 2.029 164 V CB -1.426 30.422 31.823 0.041 0.000 2.476 164 V HN 1.372 nan 8.190 nan 0.000 0.502 165 T N 6.022 120.629 114.554 0.088 0.000 2.908 165 T HA 0.180 4.543 4.350 0.023 0.000 0.301 165 T C 1.130 175.909 174.700 0.132 0.000 1.019 165 T CA 0.499 62.650 62.100 0.084 0.000 1.152 165 T CB 0.738 69.676 68.868 0.118 0.000 0.966 165 T HN 0.907 nan 8.240 nan 0.000 0.540 166 L N 3.554 124.794 121.223 0.028 0.000 2.010 166 L HA -0.145 4.209 4.340 0.023 0.000 0.219 166 L C 1.868 178.862 176.870 0.207 0.000 1.077 166 L CA 2.037 56.922 54.840 0.075 0.000 0.773 166 L CB -0.712 41.375 42.059 0.047 0.000 0.892 166 L HN 0.770 nan 8.230 nan 0.000 0.436 167 W N -1.266 119.980 121.300 -0.091 0.000 2.421 167 W HA -0.159 4.515 4.660 0.024 0.000 0.270 167 W C 1.980 178.262 176.519 -0.396 0.000 1.233 167 W CA 0.780 57.929 57.345 -0.327 0.000 1.226 167 W CB -1.084 27.998 29.460 -0.630 0.000 1.121 167 W HN 0.309 nan 8.180 nan 0.000 0.579 168 Y N -1.100 119.436 120.300 0.394 0.000 2.481 168 Y HA 0.264 4.827 4.550 0.022 0.000 0.247 168 Y C 1.230 177.373 175.900 0.405 0.000 1.151 168 Y CA -0.696 57.626 58.100 0.370 0.000 1.238 168 Y CB -0.347 38.258 38.460 0.241 0.000 1.179 168 Y HN -0.336 nan 8.280 nan 0.000 0.524 169 R N 1.900 122.610 120.500 0.349 0.000 2.298 169 R HA 0.551 4.904 4.340 0.023 0.000 0.310 169 R C 0.114 176.352 176.300 -0.104 0.000 1.068 169 R CA -0.224 55.957 56.100 0.135 0.000 0.957 169 R CB 0.464 30.785 30.300 0.035 0.000 1.003 169 R HN 0.208 nan 8.270 nan 0.000 0.454 170 A N 6.264 128.886 122.820 -0.330 0.000 2.445 170 A HA 0.216 4.549 4.320 0.023 0.000 0.242 170 A C -1.570 175.649 177.584 -0.609 0.000 1.075 170 A CA -1.281 50.207 52.037 -0.915 0.000 0.777 170 A CB 0.187 18.924 19.000 -0.437 0.000 1.013 170 A HN 0.739 nan 8.150 nan 0.000 0.493 171 P HA -0.186 nan 4.420 nan 0.000 0.220 171 P C 0.989 178.408 177.300 0.199 0.000 1.148 171 P CA 1.467 64.478 63.100 -0.149 0.000 0.803 171 P CB 0.097 31.837 31.700 0.066 0.000 0.782 172 E N 0.639 120.967 120.200 0.214 0.000 2.208 172 E HA -0.109 4.255 4.350 0.023 0.000 0.193 172 E C 2.060 178.788 176.600 0.215 0.000 0.988 172 E CA 0.830 57.448 56.400 0.364 0.000 0.828 172 E CB -1.107 28.828 29.700 0.391 0.000 0.763 172 E HN 0.300 nan 8.360 nan 0.000 0.478 173 I N 1.009 121.635 120.570 0.094 0.000 2.233 173 I HA -0.212 3.972 4.170 0.023 0.000 0.243 173 I C 2.667 178.893 176.117 0.181 0.000 1.093 173 I CA 0.773 62.136 61.300 0.106 0.000 1.380 173 I CB -0.262 37.688 38.000 -0.083 0.000 1.067 173 I HN -0.001 nan 8.210 nan 0.000 0.413 174 L N 0.251 121.521 121.223 0.080 0.000 2.131 174 L HA -0.172 4.182 4.340 0.023 0.000 0.210 174 L C 2.046 179.001 176.870 0.142 0.000 1.092 174 L CA 1.227 56.112 54.840 0.075 0.000 0.759 174 L CB -0.297 41.746 42.059 -0.028 0.000 0.903 174 L HN 0.278 nan 8.230 nan 0.000 0.435 175 L N -0.411 120.914 121.223 0.170 0.000 2.629 175 L HA 0.200 4.554 4.340 0.023 0.000 0.230 175 L C 1.213 178.145 176.870 0.103 0.000 1.151 175 L CA 0.240 55.184 54.840 0.172 0.000 0.924 175 L CB -0.353 41.817 42.059 0.185 0.000 1.137 175 L HN 0.406 nan 8.230 nan 0.000 0.457 176 G N -0.040 108.819 108.800 0.098 0.000 2.221 176 G HA2 -0.318 3.656 3.960 0.023 0.000 0.265 176 G HA3 -0.318 3.656 3.960 0.023 0.000 0.265 176 G C 0.322 175.182 174.900 -0.067 0.000 1.041 176 G CA 0.135 45.194 45.100 -0.069 0.000 0.807 176 G HN 0.381 nan 8.290 nan 0.000 0.502 177 C N -0.053 119.270 119.300 0.039 0.000 2.642 177 C HA 0.361 4.835 4.460 0.023 0.000 0.420 177 C C 2.422 177.385 174.990 -0.045 0.000 1.349 177 C CA 0.773 59.809 59.018 0.029 0.000 1.821 177 C CB 0.474 28.304 27.740 0.151 0.000 2.637 177 C HN 0.718 nan 8.230 nan 0.000 0.605 178 K N 2.632 122.913 120.400 -0.198 0.000 2.103 178 K HA -0.110 4.224 4.320 0.023 0.000 0.207 178 K C -0.434 175.872 176.600 -0.491 0.000 1.048 178 K CA 1.647 57.675 56.287 -0.431 0.000 0.930 178 K CB -0.025 32.064 32.500 -0.685 0.000 0.716 178 K HN 0.760 nan 8.250 nan 0.000 0.444 179 Y N -0.413 119.855 120.300 -0.054 0.000 2.446 179 Y HA 0.324 4.887 4.550 0.022 0.000 0.345 179 Y C -0.544 175.363 175.900 0.011 0.000 0.984 179 Y CA -1.470 56.549 58.100 -0.136 0.000 1.058 179 Y CB 1.411 39.796 38.460 -0.126 0.000 1.220 179 Y HN 0.023 nan 8.280 nan 0.000 0.455 180 Y N -1.333 119.073 120.300 0.176 0.000 2.609 180 Y HA 0.880 5.442 4.550 0.020 0.000 0.342 180 Y C -0.539 175.399 175.900 0.063 0.000 1.058 180 Y CA -1.332 56.843 58.100 0.125 0.000 1.055 180 Y CB 1.750 40.288 38.460 0.129 0.000 1.292 180 Y HN 0.548 nan 8.280 nan 0.000 0.476 181 S N -0.923 114.915 115.700 0.230 0.000 3.144 181 S HA 0.319 4.803 4.470 0.023 0.000 0.325 181 S C 0.881 175.423 174.600 -0.097 0.000 1.161 181 S CA -0.095 58.074 58.200 -0.050 0.000 0.920 181 S CB 0.590 63.718 63.200 -0.120 0.000 1.340 181 S HN 1.087 nan 8.310 nan 0.000 0.681 182 T N 0.560 114.910 114.554 -0.340 0.000 2.849 182 T HA -0.043 4.320 4.350 0.023 0.000 0.270 182 T C 1.745 176.356 174.700 -0.148 0.000 1.066 182 T CA 1.582 63.382 62.100 -0.500 0.000 1.130 182 T CB -0.894 67.502 68.868 -0.788 0.000 0.864 182 T HN 0.736 nan 8.240 nan 0.000 0.481 183 A N 1.774 124.577 122.820 -0.028 0.000 2.070 183 A HA 0.098 4.431 4.320 0.023 0.000 0.220 183 A C 2.691 180.371 177.584 0.161 0.000 1.159 183 A CA 1.531 53.617 52.037 0.081 0.000 0.656 183 A CB -1.057 17.982 19.000 0.066 0.000 0.800 183 A HN 0.804 nan 8.150 nan 0.000 0.453 184 V N -1.879 118.119 119.914 0.140 0.000 2.343 184 V HA -0.219 3.915 4.120 0.023 0.000 0.247 184 V C 1.740 177.972 176.094 0.229 0.000 1.051 184 V CA 2.432 64.823 62.300 0.151 0.000 1.036 184 V CB -0.842 31.002 31.823 0.035 0.000 0.654 184 V HN 0.399 nan 8.190 nan 0.000 0.451 185 D N 0.423 120.962 120.400 0.232 0.000 2.178 185 D HA -0.055 4.599 4.640 0.023 0.000 0.202 185 D C 2.223 178.664 176.300 0.236 0.000 0.974 185 D CA 1.385 55.536 54.000 0.253 0.000 0.841 185 D CB -0.094 40.918 40.800 0.353 0.000 0.953 185 D HN 0.416 nan 8.370 nan 0.000 0.478 186 I N 0.472 121.194 120.570 0.253 0.000 2.252 186 I HA -0.221 3.963 4.170 0.023 0.000 0.245 186 I C 2.389 178.637 176.117 0.219 0.000 1.102 186 I CA 0.730 62.154 61.300 0.207 0.000 1.385 186 I CB -1.035 37.076 38.000 0.186 0.000 1.064 186 I HN 0.281 nan 8.210 nan 0.000 0.414 187 W N 2.118 123.482 121.300 0.107 0.000 2.317 187 W HA -0.276 4.399 4.660 0.025 0.000 0.318 187 W C 2.594 179.214 176.519 0.167 0.000 1.227 187 W CA 2.117 59.534 57.345 0.120 0.000 1.269 187 W CB -0.388 29.131 29.460 0.098 0.000 1.155 187 W HN 0.113 nan 8.180 nan 0.000 0.484 188 S N 1.313 117.245 115.700 0.387 0.000 2.359 188 S HA -0.222 4.262 4.470 0.023 0.000 0.224 188 S C 1.955 176.656 174.600 0.169 0.000 1.035 188 S CA 1.719 60.110 58.200 0.319 0.000 1.018 188 S CB -0.862 62.491 63.200 0.255 0.000 0.876 188 S HN 0.277 nan 8.310 nan 0.000 0.448 189 L N 0.913 122.200 121.223 0.107 0.000 2.141 189 L HA -0.069 4.285 4.340 0.023 0.000 0.209 189 L C 2.704 179.629 176.870 0.091 0.000 1.094 189 L CA 1.059 55.941 54.840 0.070 0.000 0.763 189 L CB -1.183 40.903 42.059 0.046 0.000 0.908 189 L HN 0.443 nan 8.230 nan 0.000 0.437 190 G N -0.540 108.279 108.800 0.032 0.000 2.446 190 G HA2 -0.258 3.716 3.960 0.023 0.000 0.217 190 G HA3 -0.258 3.716 3.960 0.023 0.000 0.217 190 G C 1.638 176.499 174.900 -0.065 0.000 1.168 190 G CA 0.961 46.047 45.100 -0.025 0.000 0.771 190 G HN 0.399 nan 8.290 nan 0.000 0.551 191 C N 0.417 119.652 119.300 -0.108 0.000 2.413 191 C HA -0.005 4.468 4.460 0.023 0.000 0.276 191 C C 2.853 177.895 174.990 0.086 0.000 1.248 191 C CA 0.593 59.581 59.018 -0.050 0.000 1.742 191 C CB -1.040 26.780 27.740 0.134 0.000 2.017 191 C HN 0.473 nan 8.230 nan 0.000 0.481 192 I N -0.035 120.645 120.570 0.183 0.000 2.315 192 I HA -0.178 4.006 4.170 0.023 0.000 0.248 192 I C 2.463 178.704 176.117 0.207 0.000 1.117 192 I CA 1.287 62.695 61.300 0.180 0.000 1.404 192 I CB -0.558 37.501 38.000 0.097 0.000 1.071 192 I HN 0.243 nan 8.210 nan 0.000 0.419 193 F N 2.353 122.307 119.950 0.007 0.000 2.046 193 F HA -0.272 4.268 4.527 0.022 0.000 0.297 193 F C 2.519 178.293 175.800 -0.043 0.000 1.123 193 F CA 1.433 59.430 58.000 -0.005 0.000 1.199 193 F CB -1.017 37.952 39.000 -0.052 0.000 0.972 193 F HN 0.048 nan 8.300 nan 0.000 0.474 194 A N -0.025 122.706 122.820 -0.148 0.000 1.892 194 A HA -0.298 4.036 4.320 0.023 0.000 0.218 194 A C 2.297 179.789 177.584 -0.154 0.000 1.188 194 A CA 2.030 53.886 52.037 -0.302 0.000 0.631 194 A CB -1.217 17.560 19.000 -0.371 0.000 0.822 194 A HN 0.591 nan 8.150 nan 0.000 0.447 195 E N -0.827 119.341 120.200 -0.053 0.000 2.110 195 E HA -0.178 4.186 4.350 0.023 0.000 0.193 195 E C 2.071 178.707 176.600 0.060 0.000 0.988 195 E CA 1.252 57.655 56.400 0.006 0.000 0.804 195 E CB -0.194 29.564 29.700 0.096 0.000 0.745 195 E HN 0.660 nan 8.360 nan 0.000 0.458 196 M N -0.047 119.630 119.600 0.129 0.000 2.159 196 M HA -0.167 4.327 4.480 0.023 0.000 0.263 196 M C 2.195 178.565 176.300 0.117 0.000 1.063 196 M CA 1.018 56.425 55.300 0.178 0.000 1.110 196 M CB 0.043 32.813 32.600 0.284 0.000 1.374 196 M HN 0.117 nan 8.290 nan 0.000 0.411 197 V N -0.291 119.659 119.914 0.060 0.000 2.407 197 V HA -0.173 3.961 4.120 0.023 0.000 0.245 197 V C 2.466 178.535 176.094 -0.042 0.000 1.041 197 V CA 2.182 64.481 62.300 -0.002 0.000 1.040 197 V CB -0.924 30.841 31.823 -0.097 0.000 0.671 197 V HN 0.616 nan 8.190 nan 0.000 0.455 198 T N -3.398 111.115 114.554 -0.069 0.000 3.037 198 T HA 0.081 4.445 4.350 0.023 0.000 0.252 198 T C 1.118 175.783 174.700 -0.057 0.000 1.073 198 T CA 0.157 62.206 62.100 -0.086 0.000 1.091 198 T CB -0.053 68.732 68.868 -0.140 0.000 0.935 198 T HN 0.386 nan 8.240 nan 0.000 0.488 199 R N 1.085 121.570 120.500 -0.026 0.000 3.770 199 R HA -0.150 4.204 4.340 0.023 0.000 0.305 199 R C -0.267 176.025 176.300 -0.014 0.000 1.184 199 R CA 1.008 57.106 56.100 -0.003 0.000 0.823 199 R CB -1.764 28.529 30.300 -0.011 0.000 1.285 199 R HN 0.822 nan 8.270 nan 0.000 0.499 200 R N -1.541 118.932 120.500 -0.045 0.000 2.707 200 R HA 0.734 5.088 4.340 0.023 0.000 0.272 200 R C -0.948 175.276 176.300 -0.127 0.000 1.011 200 R CA -0.444 55.611 56.100 -0.076 0.000 0.893 200 R CB 1.428 31.659 30.300 -0.116 0.000 1.233 200 R HN 0.047 nan 8.270 nan 0.000 0.464 201 A N 2.207 124.918 122.820 -0.182 0.000 2.477 201 A HA 0.155 4.489 4.320 0.023 0.000 0.246 201 A C 0.820 178.145 177.584 -0.432 0.000 1.078 201 A CA -0.581 51.282 52.037 -0.289 0.000 0.770 201 A CB 0.338 19.010 19.000 -0.548 0.000 1.011 201 A HN 0.768 nan 8.150 nan 0.000 0.494 202 L N 2.221 123.156 121.223 -0.482 0.000 2.056 202 L HA 0.145 4.498 4.340 0.023 0.000 0.207 202 L C 0.095 176.461 176.870 -0.840 0.000 1.078 202 L CA 1.849 56.243 54.840 -0.743 0.000 0.749 202 L CB -0.272 41.195 42.059 -0.987 0.000 0.901 202 L HN 0.594 nan 8.230 nan 0.000 0.433 203 F N 1.087 120.823 119.950 -0.356 0.000 2.531 203 F HA 0.412 4.953 4.527 0.023 0.000 0.333 203 F C -2.136 173.312 175.800 -0.587 0.000 1.292 203 F CA -2.850 54.947 58.000 -0.339 0.000 1.184 203 F CB 0.198 39.111 39.000 -0.145 0.000 1.426 203 F HN 0.010 nan 8.300 nan 0.000 0.559 204 P HA 0.171 nan 4.420 nan 0.000 0.225 204 P C 0.606 177.606 177.300 -0.499 0.000 1.813 204 P CA 0.221 62.505 63.100 -1.361 0.000 1.013 204 P CB 0.414 31.353 31.700 -1.268 0.000 1.961 205 G N 1.105 109.812 108.800 -0.155 0.000 2.527 205 G HA2 0.097 4.071 3.960 0.023 0.000 0.248 205 G HA3 0.097 4.071 3.960 0.023 0.000 0.248 205 G C 0.273 175.300 174.900 0.212 0.000 1.231 205 G CA -0.305 44.819 45.100 0.040 0.000 0.838 205 G HN 0.184 nan 8.290 nan 0.000 0.570 206 D N -0.862 119.603 120.400 0.108 0.000 2.395 206 D HA 0.162 4.816 4.640 0.023 0.000 0.213 206 D C 0.822 177.149 176.300 0.045 0.000 1.110 206 D CA 0.474 54.541 54.000 0.112 0.000 0.835 206 D CB 0.626 41.476 40.800 0.083 0.000 0.965 206 D HN 0.459 nan 8.370 nan 0.000 0.505 207 S N -1.531 114.175 115.700 0.011 0.000 2.611 207 S HA 0.259 4.743 4.470 0.023 0.000 0.268 207 S C 0.724 175.283 174.600 -0.070 0.000 1.156 207 S CA -0.785 57.397 58.200 -0.031 0.000 0.817 207 S CB 2.058 65.228 63.200 -0.050 0.000 1.122 207 S HN -0.174 nan 8.310 nan 0.000 0.466 208 E N -0.065 120.086 120.200 -0.083 0.000 2.058 208 E HA -0.155 4.209 4.350 0.023 0.000 0.194 208 E C 1.618 178.088 176.600 -0.216 0.000 0.997 208 E CA 1.569 57.901 56.400 -0.113 0.000 0.801 208 E CB -0.283 29.372 29.700 -0.075 0.000 0.746 208 E HN 0.554 nan 8.360 nan 0.000 0.450 209 I N 1.538 121.945 120.570 -0.271 0.000 2.315 209 I HA -0.219 3.965 4.170 0.023 0.000 0.248 209 I C 1.898 177.603 176.117 -0.687 0.000 1.117 209 I CA 1.523 62.504 61.300 -0.532 0.000 1.404 209 I CB -0.095 37.609 38.000 -0.493 0.000 1.071 209 I HN -0.024 nan 8.210 nan 0.000 0.419 210 D N -0.595 119.581 120.400 -0.373 0.000 2.144 210 D HA -0.252 4.402 4.640 0.023 0.000 0.200 210 D C 2.134 178.311 176.300 -0.205 0.000 0.978 210 D CA 1.120 54.981 54.000 -0.231 0.000 0.833 210 D CB -0.092 40.647 40.800 -0.102 0.000 0.961 210 D HN 0.316 nan 8.370 nan 0.000 0.470 211 Q N 0.129 119.816 119.800 -0.189 0.000 2.030 211 Q HA -0.109 4.245 4.340 0.023 0.000 0.204 211 Q C 2.272 178.087 176.000 -0.308 0.000 0.986 211 Q CA 1.489 57.192 55.803 -0.166 0.000 0.843 211 Q CB -0.589 28.093 28.738 -0.093 0.000 0.904 211 Q HN 0.415 nan 8.270 nan 0.000 0.420 212 L N -0.764 120.194 121.223 -0.441 0.000 2.012 212 L HA -0.183 4.171 4.340 0.023 0.000 0.210 212 L C 2.172 178.527 176.870 -0.859 0.000 1.073 212 L CA 1.050 55.446 54.840 -0.741 0.000 0.748 212 L CB -0.486 41.064 42.059 -0.849 0.000 0.891 212 L HN 0.265 nan 8.230 nan 0.000 0.431 213 F N 0.176 119.724 119.950 -0.670 0.000 2.234 213 F HA -0.131 4.411 4.527 0.025 0.000 0.299 213 F C 2.670 178.160 175.800 -0.517 0.000 1.087 213 F CA 0.998 58.707 58.000 -0.485 0.000 1.340 213 F CB -0.926 37.957 39.000 -0.196 0.000 1.031 213 F HN 0.021 nan 8.300 nan 0.000 0.500 214 R N 0.054 120.431 120.500 -0.204 0.000 2.092 214 R HA -0.104 4.250 4.340 0.023 0.000 0.231 214 R C 2.253 178.456 176.300 -0.162 0.000 1.119 214 R CA 1.309 57.306 56.100 -0.172 0.000 0.970 214 R CB -0.464 29.794 30.300 -0.069 0.000 0.864 214 R HN 0.254 nan 8.270 nan 0.000 0.440 215 I N 0.094 120.432 120.570 -0.387 0.000 2.142 215 I HA -0.276 3.908 4.170 0.023 0.000 0.240 215 I C 1.795 177.983 176.117 0.117 0.000 1.078 215 I CA 1.175 62.173 61.300 -0.504 0.000 1.343 215 I CB -0.306 37.389 38.000 -0.508 0.000 1.046 215 I HN 0.025 nan 8.210 nan 0.000 0.405 216 F N 1.308 121.281 119.950 0.040 0.000 2.126 216 F HA -0.180 4.361 4.527 0.023 0.000 0.299 216 F C 2.624 178.442 175.800 0.030 0.000 1.096 216 F CA 1.288 59.392 58.000 0.174 0.000 1.255 216 F CB -1.212 37.967 39.000 0.300 0.000 0.997 216 F HN 0.044 nan 8.300 nan 0.000 0.479 217 R N -0.846 119.548 120.500 -0.176 0.000 2.235 217 R HA -0.050 4.303 4.340 0.023 0.000 0.213 217 R C 1.822 178.061 176.300 -0.102 0.000 1.059 217 R CA 1.484 57.319 56.100 -0.442 0.000 0.997 217 R CB -0.462 29.349 30.300 -0.815 0.000 0.884 217 R HN 0.254 nan 8.270 nan 0.000 0.462 218 T N 0.319 114.897 114.554 0.041 0.000 3.021 218 T HA 0.149 4.513 4.350 0.023 0.000 0.245 218 T C 1.564 176.349 174.700 0.142 0.000 1.028 218 T CA 0.479 62.632 62.100 0.089 0.000 1.139 218 T CB 0.284 69.297 68.868 0.242 0.000 0.884 218 T HN 0.084 nan 8.240 nan 0.000 0.457 219 L N 0.623 121.997 121.223 0.252 0.000 2.693 219 L HA 0.422 4.776 4.340 0.023 0.000 0.235 219 L C 1.063 178.177 176.870 0.406 0.000 1.127 219 L CA -0.324 54.701 54.840 0.310 0.000 0.914 219 L CB -0.180 42.012 42.059 0.221 0.000 1.193 219 L HN 0.424 nan 8.230 nan 0.000 0.502 220 G N 0.442 109.457 108.800 0.357 0.000 2.705 220 G HA2 -0.198 3.776 3.960 0.023 0.000 0.686 220 G HA3 -0.198 3.776 3.960 0.023 0.000 0.686 220 G C -0.273 174.783 174.900 0.260 0.000 1.285 220 G CA -0.816 44.468 45.100 0.306 0.000 0.800 220 G HN -0.037 nan 8.290 nan 0.000 0.611 221 T N 4.518 119.131 114.554 0.098 0.000 2.779 221 T HA 0.498 4.862 4.350 0.023 0.000 0.296 221 T C -1.475 173.023 174.700 -0.337 0.000 0.938 221 T CA -0.037 61.871 62.100 -0.320 0.000 1.119 221 T CB 1.218 69.941 68.868 -0.242 0.000 0.891 221 T HN 0.635 nan 8.240 nan 0.000 0.526 222 P HA 0.229 nan 4.420 nan 0.000 0.271 222 P C -0.781 176.399 177.300 -0.201 0.000 1.216 222 P CA -0.387 62.457 63.100 -0.426 0.000 0.771 222 P CB 0.765 32.071 31.700 -0.656 0.000 0.864 223 D N 1.131 121.473 120.400 -0.097 0.000 2.621 223 D HA 0.152 4.806 4.640 0.023 0.000 0.255 223 D C 0.935 177.200 176.300 -0.058 0.000 1.122 223 D CA -0.631 53.317 54.000 -0.087 0.000 1.096 223 D CB 0.343 41.114 40.800 -0.049 0.000 1.282 223 D HN 0.131 nan 8.370 nan 0.000 0.619 224 E N -0.505 119.646 120.200 -0.081 0.000 2.209 224 E HA -0.072 4.291 4.350 0.023 0.000 0.196 224 E C 2.039 178.655 176.600 0.027 0.000 0.993 224 E CA 0.650 57.020 56.400 -0.051 0.000 0.819 224 E CB -0.200 29.455 29.700 -0.074 0.000 0.745 224 E HN 0.359 nan 8.360 nan 0.000 0.477 225 V N 0.733 120.667 119.914 0.032 0.000 2.270 225 V HA -0.167 3.967 4.120 0.023 0.000 0.245 225 V C 2.438 178.597 176.094 0.109 0.000 1.043 225 V CA 1.579 63.914 62.300 0.059 0.000 1.014 225 V CB -0.603 31.246 31.823 0.043 0.000 0.645 225 V HN 0.127 nan 8.190 nan 0.000 0.447 226 V N -1.789 118.200 119.914 0.125 0.000 2.719 226 V HA -0.012 4.121 4.120 0.023 0.000 0.252 226 V C 0.476 176.756 176.094 0.310 0.000 1.065 226 V CA 0.981 63.390 62.300 0.182 0.000 1.086 226 V CB 0.366 32.279 31.823 0.150 0.000 0.700 226 V HN 0.747 nan 8.190 nan 0.000 0.467 227 W N 2.089 123.417 121.300 0.046 0.000 2.073 227 W HA 0.469 5.142 4.660 0.021 0.000 0.295 227 W C -3.119 173.400 176.519 0.000 0.000 1.005 227 W CA -3.246 54.133 57.345 0.057 0.000 1.451 227 W CB 0.354 29.831 29.460 0.029 0.000 1.515 227 W HN 0.117 nan 8.180 nan 0.000 0.341 228 P HA 0.164 nan 4.420 nan 0.000 0.261 228 P C 0.948 178.262 177.300 0.024 0.000 1.173 228 P CA 2.930 66.096 63.100 0.111 0.000 0.760 228 P CB 0.645 32.420 31.700 0.125 0.000 0.783 229 G N 1.696 110.423 108.800 -0.121 0.000 2.225 229 G HA2 -0.321 3.653 3.960 0.023 0.000 0.254 229 G HA3 -0.321 3.653 3.960 0.023 0.000 0.254 229 G C 1.020 175.654 174.900 -0.442 0.000 0.988 229 G CA 0.189 45.163 45.100 -0.210 0.000 0.625 229 G HN 0.526 nan 8.290 nan 0.000 0.527 230 V N 1.832 121.336 119.914 -0.683 0.000 2.343 230 V HA -0.087 4.046 4.120 0.023 0.000 0.247 230 V C 3.042 178.607 176.094 -0.882 0.000 1.051 230 V CA 3.860 65.573 62.300 -0.978 0.000 1.036 230 V CB -0.544 30.670 31.823 -1.015 0.000 0.654 230 V HN 1.121 nan 8.190 nan 0.000 0.451 231 T N -2.926 111.084 114.554 -0.906 0.000 3.072 231 T HA -0.047 4.316 4.350 0.023 0.000 0.266 231 T C 1.576 175.951 174.700 -0.543 0.000 1.127 231 T CA 1.373 62.772 62.100 -1.170 0.000 1.107 231 T CB -0.282 68.124 68.868 -0.770 0.000 0.910 231 T HN 0.514 nan 8.240 nan 0.000 0.513 232 S N 0.606 116.079 115.700 -0.378 0.000 2.524 232 S HA 0.375 4.859 4.470 0.023 0.000 0.216 232 S C 0.677 175.180 174.600 -0.162 0.000 0.987 232 S CA -0.287 57.788 58.200 -0.209 0.000 0.909 232 S CB -0.338 62.762 63.200 -0.167 0.000 0.781 232 S HN 0.488 nan 8.310 nan 0.000 0.521 233 M N 2.093 121.573 119.600 -0.201 0.000 2.249 233 M HA 0.109 4.603 4.480 0.023 0.000 0.340 233 M C -1.605 174.675 176.300 -0.033 0.000 1.166 233 M CA -1.556 53.672 55.300 -0.121 0.000 1.115 233 M CB 0.096 32.597 32.600 -0.164 0.000 1.606 233 M HN -0.105 nan 8.290 nan 0.000 0.448 234 P HA -0.199 nan 4.420 nan 0.000 0.216 234 P C 0.105 177.403 177.300 -0.003 0.000 1.157 234 P CA 1.480 64.558 63.100 -0.036 0.000 0.880 234 P CB 0.164 31.825 31.700 -0.066 0.000 0.791 235 D N -3.467 116.958 120.400 0.040 0.000 2.424 235 D HA 0.048 4.702 4.640 0.023 0.000 0.220 235 D C 0.103 176.481 176.300 0.129 0.000 1.150 235 D CA -0.304 53.739 54.000 0.072 0.000 0.831 235 D CB -0.239 40.618 40.800 0.095 0.000 0.981 235 D HN 0.212 nan 8.370 nan 0.000 0.500 236 Y N 2.004 122.290 120.300 -0.024 0.000 2.411 236 Y HA 0.167 4.730 4.550 0.022 0.000 0.333 236 Y C -0.149 175.475 175.900 -0.460 0.000 1.186 236 Y CA 0.106 58.126 58.100 -0.132 0.000 1.381 236 Y CB 0.529 38.916 38.460 -0.122 0.000 1.273 236 Y HN -0.359 nan 8.280 nan 0.000 0.546 237 K N 7.473 126.739 120.400 -1.889 0.000 2.426 237 K HA 0.296 4.630 4.320 0.023 0.000 0.254 237 K C -2.250 173.554 176.600 -1.325 0.000 0.936 237 K CA -1.827 53.677 56.287 -1.304 0.000 0.801 237 K CB 1.960 33.820 32.500 -1.067 0.000 1.139 237 K HN 0.328 nan 8.250 nan 0.000 0.424 238 P HA -0.195 nan 4.420 nan 0.000 0.221 238 P C 0.708 177.877 177.300 -0.219 0.000 1.145 238 P CA 1.081 64.059 63.100 -0.203 0.000 0.795 238 P CB 0.212 31.876 31.700 -0.059 0.000 0.775 239 S N -2.373 113.174 115.700 -0.255 0.000 2.561 239 S HA -0.031 4.452 4.470 0.023 0.000 0.225 239 S C 0.677 175.265 174.600 -0.020 0.000 0.977 239 S CA -0.153 57.974 58.200 -0.122 0.000 0.926 239 S CB -1.190 61.966 63.200 -0.074 0.000 0.769 239 S HN -0.140 nan 8.310 nan 0.000 0.533 240 F N 3.835 123.698 119.950 -0.145 0.000 2.623 240 F HA 0.251 4.791 4.527 0.022 0.000 0.386 240 F C -1.976 173.654 175.800 -0.285 0.000 1.068 240 F CA -2.478 55.463 58.000 -0.099 0.000 1.265 240 F CB -0.910 38.067 39.000 -0.038 0.000 1.026 240 F HN 0.086 nan 8.300 nan 0.000 0.568 241 P HA 0.037 nan 4.420 nan 0.000 0.267 241 P C -0.738 176.143 177.300 -0.699 0.000 1.200 241 P CA -0.047 62.573 63.100 -0.800 0.000 0.772 241 P CB 0.420 31.114 31.700 -1.676 0.000 0.855 242 K N 2.409 122.466 120.400 -0.572 0.000 2.356 242 K HA 0.195 4.529 4.320 0.023 0.000 0.243 242 K C -0.528 175.926 176.600 -0.245 0.000 1.072 242 K CA -0.303 55.808 56.287 -0.293 0.000 1.014 242 K CB 0.479 32.880 32.500 -0.166 0.000 1.523 242 K HN 0.491 nan 8.250 nan 0.000 0.455 243 W N 1.338 122.615 121.300 -0.038 0.000 2.261 243 W HA 0.271 4.944 4.660 0.022 0.000 0.323 243 W C 0.640 177.168 176.519 0.015 0.000 1.243 243 W CA -0.975 56.368 57.345 -0.003 0.000 1.210 243 W CB 0.784 30.263 29.460 0.032 0.000 1.149 243 W HN 0.435 nan 8.180 nan 0.000 0.562 244 A N 3.717 126.687 122.820 0.251 0.000 2.407 244 A HA 0.272 4.605 4.320 0.023 0.000 0.248 244 A C 0.372 178.067 177.584 0.184 0.000 1.082 244 A CA -0.397 51.739 52.037 0.166 0.000 0.785 244 A CB 0.213 19.284 19.000 0.119 0.000 1.020 244 A HN 0.691 nan 8.150 nan 0.000 0.489 245 R N 1.500 122.094 120.500 0.157 0.000 2.491 245 R HA 0.146 4.500 4.340 0.023 0.000 0.283 245 R C -0.031 176.345 176.300 0.127 0.000 1.072 245 R CA -0.007 56.192 56.100 0.166 0.000 1.048 245 R CB 0.298 30.700 30.300 0.169 0.000 0.983 245 R HN 0.860 nan 8.270 nan 0.000 0.450 246 Q N 1.845 121.711 119.800 0.110 0.000 2.354 246 Q HA -0.024 4.330 4.340 0.023 0.000 0.244 246 Q C -0.611 175.438 176.000 0.082 0.000 0.969 246 Q CA -0.257 55.582 55.803 0.059 0.000 0.885 246 Q CB 0.857 29.588 28.738 -0.010 0.000 1.241 246 Q HN 0.561 nan 8.270 nan 0.000 0.461 247 D N 1.223 121.656 120.400 0.055 0.000 2.520 247 D HA -0.136 4.518 4.640 0.023 0.000 0.243 247 D C 0.042 176.378 176.300 0.061 0.000 1.160 247 D CA 0.548 54.588 54.000 0.068 0.000 0.877 247 D CB 0.353 41.172 40.800 0.032 0.000 1.150 247 D HN 0.454 nan 8.370 nan 0.000 0.494 248 F N 2.236 122.169 119.950 -0.028 0.000 2.502 248 F HA -0.135 4.406 4.527 0.022 0.000 0.298 248 F C 2.460 178.214 175.800 -0.077 0.000 1.111 248 F CA 1.095 59.062 58.000 -0.055 0.000 1.445 248 F CB 0.120 39.086 39.000 -0.057 0.000 1.081 248 F HN 0.430 nan 8.300 nan 0.000 0.558 249 S N -1.281 114.455 115.700 0.060 0.000 2.555 249 S HA -0.062 4.422 4.470 0.023 0.000 0.230 249 S C 1.665 176.214 174.600 -0.084 0.000 0.978 249 S CA 0.413 58.608 58.200 -0.009 0.000 0.934 249 S CB -0.239 62.968 63.200 0.013 0.000 0.766 249 S HN 0.230 nan 8.310 nan 0.000 0.533 250 K N 0.746 121.074 120.400 -0.120 0.000 2.354 250 K HA 0.327 4.660 4.320 0.023 0.000 0.194 250 K C 1.743 178.211 176.600 -0.220 0.000 1.038 250 K CA 0.322 56.527 56.287 -0.137 0.000 1.052 250 K CB -0.086 32.357 32.500 -0.095 0.000 0.861 250 K HN 0.331 nan 8.250 nan 0.000 0.535 251 V N 0.960 120.662 119.914 -0.353 0.000 2.323 251 V HA -0.081 4.053 4.120 0.023 0.000 0.244 251 V C 1.145 176.995 176.094 -0.407 0.000 1.041 251 V CA 1.144 63.160 62.300 -0.473 0.000 1.025 251 V CB 0.058 31.361 31.823 -0.867 0.000 0.656 251 V HN -0.119 nan 8.190 nan 0.000 0.451 252 V N 0.724 120.417 119.914 -0.368 0.000 2.467 252 V HA 0.254 4.388 4.120 0.023 0.000 0.260 252 V C -1.880 174.094 176.094 -0.200 0.000 0.963 252 V CA -0.755 61.370 62.300 -0.291 0.000 0.856 252 V CB 1.052 32.664 31.823 -0.352 0.000 1.087 252 V HN 0.316 nan 8.190 nan 0.000 0.467 253 P HA -0.090 nan 4.420 nan 0.000 0.217 253 P C -1.224 176.028 177.300 -0.079 0.000 1.148 253 P CA 1.445 64.483 63.100 -0.105 0.000 0.828 253 P CB -0.560 31.085 31.700 -0.093 0.000 0.783 254 P HA 0.028 nan 4.420 nan 0.000 0.236 254 P C 0.234 177.509 177.300 -0.041 0.000 1.177 254 P CA 0.267 63.334 63.100 -0.054 0.000 0.773 254 P CB -0.091 31.578 31.700 -0.051 0.000 0.878 255 L N 1.079 122.259 121.223 -0.072 0.000 2.410 255 L HA 0.145 4.498 4.340 0.023 0.000 0.273 255 L C 0.450 177.314 176.870 -0.010 0.000 1.152 255 L CA 0.434 55.239 54.840 -0.059 0.000 0.855 255 L CB -0.392 41.566 42.059 -0.169 0.000 1.129 255 L HN -0.129 nan 8.230 nan 0.000 0.463 256 D N 2.511 122.939 120.400 0.046 0.000 2.478 256 D HA 0.046 4.699 4.640 0.023 0.000 0.269 256 D C 0.817 177.157 176.300 0.067 0.000 1.232 256 D CA -0.344 53.691 54.000 0.058 0.000 1.059 256 D CB 0.684 41.529 40.800 0.075 0.000 1.104 256 D HN 0.642 nan 8.370 nan 0.000 0.566 257 E N -0.176 120.065 120.200 0.068 0.000 2.070 257 E HA -0.222 4.141 4.350 0.023 0.000 0.197 257 E C 0.868 177.525 176.600 0.095 0.000 1.004 257 E CA 1.524 57.964 56.400 0.066 0.000 0.805 257 E CB 0.221 29.955 29.700 0.056 0.000 0.744 257 E HN 0.293 nan 8.360 nan 0.000 0.451 258 D N -0.820 119.676 120.400 0.159 0.000 2.149 258 D HA -0.085 4.568 4.640 0.023 0.000 0.201 258 D C 1.846 178.241 176.300 0.159 0.000 0.972 258 D CA 1.187 55.350 54.000 0.271 0.000 0.835 258 D CB -0.551 40.454 40.800 0.342 0.000 0.966 258 D HN 0.357 nan 8.370 nan 0.000 0.476 259 G N 1.070 109.902 108.800 0.054 0.000 2.421 259 G HA2 -0.279 3.695 3.960 0.023 0.000 0.216 259 G HA3 -0.279 3.695 3.960 0.023 0.000 0.216 259 G C 1.727 176.471 174.900 -0.260 0.000 1.171 259 G CA 0.368 45.231 45.100 -0.394 0.000 0.775 259 G HN 0.213 nan 8.290 nan 0.000 0.543 260 R N 0.283 120.718 120.500 -0.109 0.000 2.081 260 R HA -0.071 4.282 4.340 0.023 0.000 0.235 260 R C 2.952 179.176 176.300 -0.127 0.000 1.131 260 R CA 1.439 57.518 56.100 -0.036 0.000 0.960 260 R CB -0.518 29.822 30.300 0.066 0.000 0.856 260 R HN 0.448 nan 8.270 nan 0.000 0.436 261 S N 1.109 116.763 115.700 -0.077 0.000 2.348 261 S HA -0.153 4.331 4.470 0.023 0.000 0.221 261 S C 1.964 176.482 174.600 -0.136 0.000 1.033 261 S CA 1.215 59.387 58.200 -0.047 0.000 1.010 261 S CB -0.197 63.106 63.200 0.171 0.000 0.891 261 S HN 0.248 nan 8.310 nan 0.000 0.442 262 L N 1.266 122.280 121.223 -0.348 0.000 2.017 262 L HA 0.082 4.436 4.340 0.023 0.000 0.208 262 L C 2.268 179.036 176.870 -0.170 0.000 1.073 262 L CA 1.878 56.412 54.840 -0.511 0.000 0.745 262 L CB -1.062 40.464 42.059 -0.888 0.000 0.894 262 L HN 0.466 nan 8.230 nan 0.000 0.432 263 L N -0.322 120.856 121.223 -0.075 0.000 2.012 263 L HA -0.223 4.131 4.340 0.023 0.000 0.210 263 L C 2.778 179.597 176.870 -0.086 0.000 1.073 263 L CA 2.282 57.115 54.840 -0.012 0.000 0.748 263 L CB -1.000 40.984 42.059 -0.126 0.000 0.891 263 L HN 0.634 nan 8.230 nan 0.000 0.431 264 S N -1.679 113.809 115.700 -0.353 0.000 2.399 264 S HA -0.250 4.233 4.470 0.023 0.000 0.231 264 S C 1.847 176.317 174.600 -0.217 0.000 1.022 264 S CA 1.304 59.138 58.200 -0.610 0.000 0.983 264 S CB -0.621 61.930 63.200 -1.082 0.000 0.803 264 S HN 0.699 nan 8.310 nan 0.000 0.480 265 Q N 0.232 119.967 119.800 -0.109 0.000 2.245 265 Q HA 0.222 4.576 4.340 0.023 0.000 0.201 265 Q C 2.146 178.175 176.000 0.048 0.000 0.955 265 Q CA 1.027 56.840 55.803 0.018 0.000 0.870 265 Q CB -0.278 28.478 28.738 0.031 0.000 0.945 265 Q HN 0.630 nan 8.270 nan 0.000 0.461 266 M N -0.139 119.469 119.600 0.013 0.000 2.394 266 M HA -0.045 4.448 4.480 0.023 0.000 0.264 266 M C 1.137 177.435 176.300 -0.003 0.000 1.073 266 M CA 1.081 56.399 55.300 0.031 0.000 1.111 266 M CB 0.297 32.914 32.600 0.029 0.000 1.401 266 M HN 0.136 nan 8.290 nan 0.000 0.448 267 L N -1.402 119.783 121.223 -0.062 0.000 2.818 267 L HA 0.192 4.546 4.340 0.023 0.000 0.243 267 L C 0.311 177.212 176.870 0.051 0.000 1.185 267 L CA -0.411 54.315 54.840 -0.189 0.000 0.988 267 L CB -0.548 41.351 42.059 -0.266 0.000 1.292 267 L HN 0.183 nan 8.230 nan 0.000 0.519 268 H N -1.110 117.973 119.070 0.021 0.000 2.964 268 H HA -0.068 4.502 4.556 0.023 0.000 0.328 268 H C 0.786 176.117 175.328 0.005 0.000 1.030 268 H CA 0.459 56.511 56.048 0.006 0.000 1.445 268 H CB 0.663 30.423 29.762 -0.003 0.000 1.449 268 H HN 0.029 nan 8.280 nan 0.000 0.581 269 Y N 1.555 121.868 120.300 0.022 0.000 2.145 269 Y HA -0.194 4.369 4.550 0.022 0.000 0.286 269 Y C 1.333 176.702 175.900 -0.885 0.000 1.145 269 Y CA 1.721 59.652 58.100 -0.283 0.000 1.148 269 Y CB -0.141 38.232 38.460 -0.146 0.000 0.981 269 Y HN 0.672 nan 8.280 nan 0.000 0.507 270 D N 0.389 120.582 120.400 -0.344 0.000 2.346 270 D HA 0.029 4.683 4.640 0.023 0.000 0.260 270 D C -1.955 174.183 176.300 -0.270 0.000 1.252 270 D CA -1.865 51.792 54.000 -0.572 0.000 0.895 270 D CB 1.201 41.945 40.800 -0.094 0.000 1.097 270 D HN 0.048 nan 8.370 nan 0.000 0.489 271 P HA -0.097 nan 4.420 nan 0.000 0.219 271 P C 0.817 178.094 177.300 -0.037 0.000 1.146 271 P CA 0.687 63.748 63.100 -0.065 0.000 0.808 271 P CB 0.307 32.022 31.700 0.025 0.000 0.779 272 N N -0.544 118.136 118.700 -0.032 0.000 2.289 272 N HA -0.110 4.644 4.740 0.023 0.000 0.184 272 N C 1.326 176.781 175.510 -0.093 0.000 1.016 272 N CA 1.101 54.132 53.050 -0.032 0.000 0.872 272 N CB -0.269 38.221 38.487 0.006 0.000 0.973 272 N HN 0.199 nan 8.380 nan 0.000 0.433 273 K N 0.498 120.777 120.400 -0.202 0.000 2.348 273 K HA 0.101 4.435 4.320 0.023 0.000 0.194 273 K C 0.698 177.085 176.600 -0.355 0.000 1.052 273 K CA -0.182 55.880 56.287 -0.375 0.000 1.004 273 K CB 0.427 32.462 32.500 -0.775 0.000 0.873 273 K HN 0.120 nan 8.250 nan 0.000 0.523 274 R N 1.721 122.098 120.500 -0.205 0.000 2.583 274 R HA 0.037 4.390 4.340 0.023 0.000 0.274 274 R C 0.165 176.464 176.300 -0.002 0.000 0.998 274 R CA 0.006 56.092 56.100 -0.024 0.000 1.081 274 R CB 0.109 30.452 30.300 0.072 0.000 0.940 274 R HN 0.061 nan 8.270 nan 0.000 0.413 275 I N 3.200 123.792 120.570 0.037 0.000 2.752 275 I HA -0.072 4.111 4.170 0.023 0.000 0.287 275 I C 0.287 176.449 176.117 0.075 0.000 1.188 275 I CA 0.496 61.830 61.300 0.057 0.000 1.427 275 I CB 0.765 38.813 38.000 0.080 0.000 1.365 275 I HN 0.809 nan 8.210 nan 0.000 0.585 276 S N 5.777 121.524 115.700 0.078 0.000 2.617 276 S HA 0.409 4.893 4.470 0.023 0.000 0.269 276 S C 1.053 175.721 174.600 0.114 0.000 1.292 276 S CA -0.208 58.052 58.200 0.100 0.000 1.010 276 S CB 1.696 64.948 63.200 0.088 0.000 0.944 276 S HN 0.818 nan 8.310 nan 0.000 0.536 277 A N 1.987 124.889 122.820 0.136 0.000 1.908 277 A HA -0.138 4.196 4.320 0.023 0.000 0.218 277 A C 2.158 179.772 177.584 0.049 0.000 1.181 277 A CA 1.915 54.002 52.037 0.083 0.000 0.627 277 A CB -0.984 18.053 19.000 0.062 0.000 0.818 277 A HN 0.975 nan 8.150 nan 0.000 0.445 278 K N -0.376 120.065 120.400 0.068 0.000 2.032 278 K HA -0.118 4.216 4.320 0.023 0.000 0.209 278 K C 2.101 178.743 176.600 0.071 0.000 1.048 278 K CA 1.396 57.714 56.287 0.053 0.000 0.927 278 K CB -0.337 32.201 32.500 0.065 0.000 0.712 278 K HN 0.369 nan 8.250 nan 0.000 0.441 279 A N 0.770 123.645 122.820 0.090 0.000 1.968 279 A HA 0.025 4.359 4.320 0.023 0.000 0.217 279 A C 2.252 179.936 177.584 0.167 0.000 1.169 279 A CA 1.452 53.557 52.037 0.112 0.000 0.638 279 A CB -0.564 18.495 19.000 0.098 0.000 0.812 279 A HN 0.479 nan 8.150 nan 0.000 0.446 280 A N -0.064 122.859 122.820 0.172 0.000 2.019 280 A HA -0.016 4.317 4.320 0.023 0.000 0.219 280 A C 2.041 179.853 177.584 0.380 0.000 1.164 280 A CA 1.296 53.489 52.037 0.261 0.000 0.644 280 A CB -0.576 18.543 19.000 0.198 0.000 0.805 280 A HN 0.481 nan 8.150 nan 0.000 0.449 281 L N -1.114 120.223 121.223 0.190 0.000 2.191 281 L HA -0.180 4.174 4.340 0.023 0.000 0.212 281 L C 2.636 179.752 176.870 0.410 0.000 1.103 281 L CA 1.015 55.941 54.840 0.144 0.000 0.769 281 L CB -0.332 41.667 42.059 -0.099 0.000 0.908 281 L HN 0.438 nan 8.230 nan 0.000 0.438 282 A N -2.399 120.615 122.820 0.325 0.000 2.275 282 A HA -0.023 4.310 4.320 0.023 0.000 0.212 282 A C 0.840 178.607 177.584 0.305 0.000 1.201 282 A CA -0.213 51.994 52.037 0.284 0.000 0.843 282 A CB -0.589 18.514 19.000 0.172 0.000 0.873 282 A HN 0.292 nan 8.150 nan 0.000 0.492 283 H N 0.888 120.160 119.070 0.336 0.000 2.848 283 H HA 0.086 4.656 4.556 0.023 0.000 0.341 283 H C -1.724 173.724 175.328 0.200 0.000 1.060 283 H CA -1.073 55.118 56.048 0.239 0.000 1.444 283 H CB 1.180 31.069 29.762 0.212 0.000 1.446 283 H HN 0.029 nan 8.280 nan 0.000 0.583 284 P HA -0.184 nan 4.420 nan 0.000 0.220 284 P C 1.443 178.817 177.300 0.124 0.000 1.144 284 P CA 0.798 63.890 63.100 -0.013 0.000 0.800 284 P CB -0.223 31.399 31.700 -0.131 0.000 0.772 285 F N -0.002 120.038 119.950 0.151 0.000 2.147 285 F HA -0.205 4.335 4.527 0.023 0.000 0.301 285 F C 1.420 177.049 175.800 -0.285 0.000 1.084 285 F CA 1.563 59.480 58.000 -0.139 0.000 1.268 285 F CB -0.745 38.011 39.000 -0.408 0.000 1.009 285 F HN -0.174 nan 8.300 nan 0.000 0.486 286 F N 0.981 120.948 119.950 0.028 0.000 2.732 286 F HA 0.074 4.615 4.527 0.023 0.000 0.303 286 F C 2.253 177.913 175.800 -0.234 0.000 1.110 286 F CA 0.324 58.196 58.000 -0.213 0.000 1.355 286 F CB -1.319 37.607 39.000 -0.124 0.000 1.081 286 F HN 0.170 nan 8.300 nan 0.000 0.565 287 Q N 0.861 120.652 119.800 -0.016 0.000 2.173 287 Q HA -0.237 4.117 4.340 0.023 0.000 0.208 287 Q C 0.351 176.300 176.000 -0.086 0.000 0.989 287 Q CA 2.110 57.891 55.803 -0.036 0.000 0.872 287 Q CB -0.696 28.027 28.738 -0.026 0.000 0.909 287 Q HN 0.434 nan 8.270 nan 0.000 0.420 288 D N 0.524 120.848 120.400 -0.126 0.000 2.559 288 D HA 0.140 4.794 4.640 0.023 0.000 0.234 288 D C -0.005 176.196 176.300 -0.164 0.000 1.226 288 D CA -0.516 53.406 54.000 -0.130 0.000 0.830 288 D CB 0.178 40.910 40.800 -0.113 0.000 1.028 288 D HN 0.109 nan 8.370 nan 0.000 0.492 289 V N 1.468 121.256 119.914 -0.211 0.000 2.740 289 V HA 0.338 4.472 4.120 0.023 0.000 0.303 289 V C 0.448 176.419 176.094 -0.204 0.000 1.054 289 V CA 0.696 62.848 62.300 -0.246 0.000 1.106 289 V CB 0.883 32.452 31.823 -0.424 0.000 0.957 289 V HN 0.606 nan 8.190 nan 0.000 0.486 290 T N 3.226 117.690 114.554 -0.150 0.000 2.742 290 T HA 0.487 4.851 4.350 0.023 0.000 0.282 290 T C -0.471 174.183 174.700 -0.077 0.000 1.025 290 T CA -0.846 61.191 62.100 -0.105 0.000 1.020 290 T CB 1.638 70.456 68.868 -0.082 0.000 1.317 290 T HN 0.613 nan 8.240 nan 0.000 0.538 291 K N 2.197 122.568 120.400 -0.048 0.000 2.762 291 K HA 0.344 4.678 4.320 0.023 0.000 0.180 291 K C -2.431 174.151 176.600 -0.030 0.000 1.067 291 K CA -1.762 54.511 56.287 -0.024 0.000 0.973 291 K CB 0.480 32.984 32.500 0.006 0.000 1.290 291 K HN 0.504 nan 8.250 nan 0.000 0.604 292 P HA 0.067 nan 4.420 nan 0.000 0.276 292 P C 0.156 177.435 177.300 -0.034 0.000 1.261 292 P CA -0.564 62.510 63.100 -0.043 0.000 0.800 292 P CB 0.847 32.514 31.700 -0.056 0.000 1.066 293 V N -2.919 116.988 119.914 -0.011 0.000 3.003 293 V HA 0.325 4.459 4.120 0.023 0.000 0.305 293 V C -2.354 173.759 176.094 0.033 0.000 1.078 293 V CA -1.954 60.349 62.300 0.004 0.000 1.083 293 V CB -0.960 30.867 31.823 0.007 0.000 1.039 293 V HN 0.407 nan 8.190 nan 0.000 0.481 294 P HA 0.095 nan 4.420 nan 0.000 0.267 294 P C 0.375 177.831 177.300 0.260 0.000 1.200 294 P CA 0.283 63.485 63.100 0.170 0.000 0.772 294 P CB 0.120 31.864 31.700 0.072 0.000 0.855 295 H N 2.416 121.595 119.070 0.182 0.000 2.556 295 H HA 0.150 4.720 4.556 0.023 0.000 0.268 295 H C -0.133 175.262 175.328 0.112 0.000 0.996 295 H CA 0.493 56.609 56.048 0.113 0.000 1.157 295 H CB -0.425 29.386 29.762 0.082 0.000 1.355 295 H HN 0.233 nan 8.280 nan 0.000 0.597 296 L N 0.745 121.897 121.223 -0.118 0.000 2.370 296 L HA 0.449 4.802 4.340 0.023 0.000 0.266 296 L C 0.406 177.289 176.870 0.020 0.000 1.002 296 L CA -1.102 53.662 54.840 -0.127 0.000 0.818 296 L CB 2.660 44.592 42.059 -0.210 0.000 1.325 296 L HN -0.121 nan 8.230 nan 0.000 0.418 297 R N 1.140 121.644 120.500 0.006 0.000 2.442 297 R HA 0.337 4.690 4.340 0.023 0.000 0.291 297 R C -0.630 175.702 176.300 0.053 0.000 1.069 297 R CA -0.573 55.540 56.100 0.023 0.000 1.022 297 R CB 0.640 30.950 30.300 0.017 0.000 0.976 297 R HN 0.278 nan 8.270 nan 0.000 0.443 298 L N 0.000 121.254 121.223 0.051 0.000 2.949 298 L HA 0.000 4.354 4.340 0.023 0.000 0.249 298 L CA 0.000 54.894 54.840 0.090 0.000 0.813 298 L CB 0.000 42.092 42.059 0.054 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502