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 1hl2_1_B DATA FIRST_RESID 3 DATA SEQUENCE TNLRGVMAAL LTPFDQQQAL DKASLRRLVQ FNIQQGIDGL YVGGSTGEAF DATA SEQUENCE VQSLSEREQV LEIVAEEAKG KIKLIAHVGC VSTAESQQLA ASAKRYGFDA DATA SEQUENCE VSAVTPFYYP FSFEEHCDHY RAIIDSADGL PMVVYNIPAR SGVKLTLDQI DATA SEQUENCE NTLVTLPGVG ALKQTSGDLY QMEQIRREHP DLVLYNGYDE IFASGLLAGA DATA SEQUENCE DGGIGSTYNI MGWRYQGIVK ALKEGDIQTA QKLQTECNKV IDLLIKTGVF DATA SEQUENCE RGLKTVLHYM DVVSVPLCRK PFGPVDEKYL PELKALAQQL MQER 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.726 174.700 0.043 0.000 1.109 3 T CA 0.000 62.122 62.100 0.036 0.000 1.349 3 T CB 0.000 68.885 68.868 0.028 0.000 0.612 4 N N 2.264 120.989 118.700 0.042 0.000 2.411 4 N HA 0.330 5.071 4.740 0.002 0.000 0.259 4 N C 0.799 176.350 175.510 0.069 0.000 1.103 4 N CA -0.028 53.049 53.050 0.044 0.000 0.954 4 N CB 0.435 38.944 38.487 0.036 0.000 1.085 4 N HN 0.389 nan 8.380 nan 0.000 0.485 5 L N 2.156 123.427 121.223 0.079 0.000 2.592 5 L HA 0.241 4.582 4.340 0.002 0.000 0.227 5 L C 0.872 177.838 176.870 0.161 0.000 1.127 5 L CA -0.090 54.838 54.840 0.147 0.000 0.884 5 L CB -0.136 42.033 42.059 0.184 0.000 1.065 5 L HN 0.409 nan 8.230 nan 0.000 0.457 6 R N 0.718 121.256 120.500 0.064 0.000 2.643 6 R HA 0.453 4.794 4.340 0.002 0.000 0.270 6 R C 0.405 176.787 176.300 0.138 0.000 1.061 6 R CA 0.653 56.773 56.100 0.034 0.000 1.107 6 R CB 0.576 30.873 30.300 -0.004 0.000 0.999 6 R HN 0.204 nan 8.270 nan 0.000 0.460 7 G N 0.085 109.002 108.800 0.195 0.000 2.340 7 G HA2 -0.008 3.953 3.960 0.002 0.000 0.282 7 G HA3 -0.008 3.953 3.960 0.002 0.000 0.282 7 G C -1.680 173.402 174.900 0.304 0.000 1.312 7 G CA -1.018 44.212 45.100 0.218 0.000 0.942 7 G HN 0.395 nan 8.290 nan 0.000 0.495 8 V N 2.000 122.048 119.914 0.224 0.000 2.328 8 V HA 0.609 4.730 4.120 0.002 0.000 0.278 8 V C -0.012 176.202 176.094 0.199 0.000 1.021 8 V CA -0.398 62.023 62.300 0.202 0.000 0.838 8 V CB 1.093 32.925 31.823 0.015 0.000 0.999 8 V HN 0.604 nan 8.190 nan 0.000 0.447 9 M N 4.360 124.104 119.600 0.240 0.000 2.181 9 M HA 0.601 5.082 4.480 0.002 0.000 0.323 9 M C 0.044 176.389 176.300 0.074 0.000 1.004 9 M CA -0.588 54.781 55.300 0.116 0.000 0.941 9 M CB 1.491 34.072 32.600 -0.032 0.000 1.579 9 M HN 0.566 nan 8.290 nan 0.000 0.427 10 A N 2.797 125.674 122.820 0.096 0.000 2.401 10 A HA 0.675 4.996 4.320 0.002 0.000 0.259 10 A C 0.437 177.945 177.584 -0.127 0.000 1.103 10 A CA -0.457 51.557 52.037 -0.039 0.000 0.789 10 A CB 0.205 19.247 19.000 0.070 0.000 1.035 10 A HN 0.936 nan 8.150 nan 0.000 0.491 11 A N 2.956 125.610 122.820 -0.277 0.000 2.437 11 A HA 0.482 4.803 4.320 0.002 0.000 0.303 11 A C 0.058 177.563 177.584 -0.131 0.000 1.324 11 A CA -0.373 51.558 52.037 -0.177 0.000 0.983 11 A CB -0.506 18.304 19.000 -0.315 0.000 1.142 11 A HN 1.066 nan 8.150 nan 0.000 0.541 12 L N 3.250 124.434 121.223 -0.065 0.000 2.490 12 L HA 0.227 4.568 4.340 0.002 0.000 0.274 12 L C 0.010 176.788 176.870 -0.152 0.000 1.201 12 L CA 0.582 55.375 54.840 -0.079 0.000 0.869 12 L CB 0.191 42.226 42.059 -0.041 0.000 1.123 12 L HN 0.619 nan 8.230 nan 0.000 0.484 13 L N 3.734 124.859 121.223 -0.163 0.000 2.439 13 L HA 0.420 4.761 4.340 0.002 0.000 0.259 13 L C 0.309 177.028 176.870 -0.253 0.000 1.129 13 L CA -0.430 54.266 54.840 -0.241 0.000 0.803 13 L CB 0.958 42.899 42.059 -0.197 0.000 1.161 13 L HN 0.551 nan 8.230 nan 0.000 0.462 14 T N 1.936 116.277 114.554 -0.355 0.000 2.788 14 T HA 0.362 4.713 4.350 0.002 0.000 0.296 14 T C -2.496 171.737 174.700 -0.778 0.000 1.009 14 T CA -1.222 60.578 62.100 -0.500 0.000 0.949 14 T CB 1.325 69.880 68.868 -0.521 0.000 0.946 14 T HN 0.231 nan 8.240 nan 0.000 0.453 15 P HA 0.444 nan 4.420 nan 0.000 0.275 15 P C -0.930 176.024 177.300 -0.577 0.000 1.227 15 P CA -0.412 62.421 63.100 -0.446 0.000 0.781 15 P CB 0.424 31.992 31.700 -0.219 0.000 0.906 16 F N 0.983 120.915 119.950 -0.030 0.000 2.561 16 F HA 0.345 4.872 4.527 0.000 0.000 0.321 16 F C 0.855 176.642 175.800 -0.022 0.000 1.065 16 F CA -0.651 57.337 58.000 -0.020 0.000 0.934 16 F CB 0.924 39.918 39.000 -0.010 0.000 1.215 16 F HN 0.277 nan 8.300 nan 0.000 0.471 17 D N -0.175 120.341 120.400 0.195 0.000 2.478 17 D HA 0.118 4.759 4.640 0.002 0.000 0.269 17 D C 0.820 177.166 176.300 0.077 0.000 1.232 17 D CA -0.329 53.727 54.000 0.094 0.000 1.059 17 D CB 0.406 41.244 40.800 0.064 0.000 1.104 17 D HN 0.347 nan 8.370 nan 0.000 0.566 18 Q N -1.078 118.744 119.800 0.038 0.000 2.197 18 Q HA -0.172 4.169 4.340 0.002 0.000 0.207 18 Q C 1.414 177.424 176.000 0.017 0.000 0.984 18 Q CA 1.507 57.322 55.803 0.020 0.000 0.869 18 Q CB -0.263 28.480 28.738 0.009 0.000 0.906 18 Q HN 0.532 nan 8.270 nan 0.000 0.426 19 Q N -0.149 119.664 119.800 0.021 0.000 2.320 19 Q HA 0.064 4.405 4.340 0.002 0.000 0.201 19 Q C -0.065 175.930 176.000 -0.009 0.000 0.910 19 Q CA 0.036 55.842 55.803 0.007 0.000 0.946 19 Q CB 0.502 29.245 28.738 0.009 0.000 1.062 19 Q HN 0.186 nan 8.270 nan 0.000 0.503 20 Q N -2.704 117.095 119.800 -0.002 0.000 2.429 20 Q HA -0.200 4.141 4.340 0.002 0.000 0.232 20 Q C -0.360 175.603 176.000 -0.061 0.000 0.724 20 Q CA 0.915 56.660 55.803 -0.096 0.000 1.287 20 Q CB -2.145 26.487 28.738 -0.177 0.000 1.429 20 Q HN 0.424 nan 8.270 nan 0.000 0.721 21 A N 0.635 123.505 122.820 0.082 0.000 2.264 21 A HA 0.616 4.937 4.320 0.002 0.000 0.304 21 A C 0.219 177.981 177.584 0.296 0.000 1.100 21 A CA -0.442 51.677 52.037 0.137 0.000 0.839 21 A CB 0.528 19.574 19.000 0.078 0.000 1.121 21 A HN 0.254 nan 8.150 nan 0.000 0.496 22 L N 0.735 122.117 121.223 0.265 0.000 2.540 22 L HA 0.127 4.468 4.340 0.002 0.000 0.276 22 L C -0.045 176.870 176.870 0.075 0.000 1.212 22 L CA 0.401 55.345 54.840 0.174 0.000 0.893 22 L CB 0.185 42.293 42.059 0.081 0.000 1.138 22 L HN 0.630 nan 8.230 nan 0.000 0.491 23 D N 4.305 124.709 120.400 0.007 0.000 2.479 23 D HA 0.100 4.741 4.640 0.002 0.000 0.218 23 D C 0.798 177.075 176.300 -0.038 0.000 1.131 23 D CA -0.096 53.899 54.000 -0.008 0.000 0.916 23 D CB 0.608 41.396 40.800 -0.021 0.000 1.022 23 D HN 0.647 nan 8.370 nan 0.000 0.515 24 K N 1.799 122.186 120.400 -0.022 0.000 2.063 24 K HA -0.161 4.160 4.320 0.002 0.000 0.208 24 K C 1.863 178.444 176.600 -0.032 0.000 1.048 24 K CA 1.421 57.690 56.287 -0.031 0.000 0.928 24 K CB 0.068 32.556 32.500 -0.020 0.000 0.713 24 K HN 0.385 nan 8.250 nan 0.000 0.442 25 A N 0.998 123.804 122.820 -0.023 0.000 1.933 25 A HA -0.146 4.175 4.320 0.002 0.000 0.218 25 A C 2.212 179.780 177.584 -0.028 0.000 1.175 25 A CA 1.814 53.839 52.037 -0.021 0.000 0.628 25 A CB -0.454 18.538 19.000 -0.013 0.000 0.814 25 A HN 0.171 nan 8.150 nan 0.000 0.444 26 S N -0.722 114.956 115.700 -0.037 0.000 2.406 26 S HA -0.074 4.397 4.470 0.002 0.000 0.228 26 S C 1.820 176.384 174.600 -0.060 0.000 1.020 26 S CA 1.169 59.340 58.200 -0.049 0.000 0.965 26 S CB -0.318 62.848 63.200 -0.057 0.000 0.798 26 S HN 0.504 nan 8.310 nan 0.000 0.488 27 L N 2.275 123.456 121.223 -0.070 0.000 2.046 27 L HA -0.000 4.341 4.340 0.002 0.000 0.208 27 L C 2.141 178.987 176.870 -0.040 0.000 1.077 27 L CA 1.714 56.510 54.840 -0.074 0.000 0.747 27 L CB -0.454 41.553 42.059 -0.087 0.000 0.896 27 L HN 0.103 nan 8.230 nan 0.000 0.432 28 R N -0.836 119.645 120.500 -0.031 0.000 2.096 28 R HA -0.115 4.226 4.340 0.002 0.000 0.235 28 R C 2.409 178.712 176.300 0.004 0.000 1.127 28 R CA 1.521 57.612 56.100 -0.015 0.000 0.968 28 R CB -0.352 29.937 30.300 -0.017 0.000 0.861 28 R HN 0.375 nan 8.270 nan 0.000 0.440 29 R N 0.339 120.839 120.500 -0.001 0.000 2.075 29 R HA -0.113 4.228 4.340 0.002 0.000 0.232 29 R C 2.256 178.590 176.300 0.057 0.000 1.126 29 R CA 1.002 57.113 56.100 0.018 0.000 0.963 29 R CB -0.346 29.945 30.300 -0.016 0.000 0.858 29 R HN 0.093 nan 8.270 nan 0.000 0.435 30 L N 0.539 121.778 121.223 0.028 0.000 2.046 30 L HA -0.139 4.202 4.340 0.002 0.000 0.208 30 L C 2.008 178.957 176.870 0.132 0.000 1.077 30 L CA 1.533 56.418 54.840 0.075 0.000 0.747 30 L CB -0.298 41.764 42.059 0.006 0.000 0.896 30 L HN -0.081 nan 8.230 nan 0.000 0.432 31 V N -0.534 119.419 119.914 0.066 0.000 2.295 31 V HA -0.292 3.829 4.120 0.002 0.000 0.246 31 V C 2.675 178.813 176.094 0.073 0.000 1.049 31 V CA 1.708 64.040 62.300 0.053 0.000 1.024 31 V CB -0.669 31.163 31.823 0.014 0.000 0.648 31 V HN 0.502 nan 8.190 nan 0.000 0.447 32 Q N -1.035 118.812 119.800 0.079 0.000 2.124 32 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 32 Q C 2.070 178.146 176.000 0.126 0.000 0.977 32 Q CA 1.767 57.618 55.803 0.079 0.000 0.850 32 Q CB -0.665 28.115 28.738 0.070 0.000 0.901 32 Q HN 0.657 nan 8.270 nan 0.000 0.429 33 F N 2.217 122.178 119.950 0.017 0.000 2.095 33 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 33 F C 1.876 177.712 175.800 0.061 0.000 1.104 33 F CA 1.293 59.316 58.000 0.038 0.000 1.232 33 F CB -0.280 38.745 39.000 0.042 0.000 0.987 33 F HN 0.116 nan 8.300 nan 0.000 0.475 34 N N 0.791 119.549 118.700 0.097 0.000 2.120 34 N HA -0.182 4.559 4.740 0.002 0.000 0.188 34 N C 2.117 177.609 175.510 -0.029 0.000 1.024 34 N CA 1.907 54.964 53.050 0.011 0.000 0.852 34 N CB -0.365 38.171 38.487 0.082 0.000 1.003 34 N HN 0.357 nan 8.380 nan 0.000 0.424 35 I N 1.521 122.088 120.570 -0.004 0.000 2.264 35 I HA -0.248 3.923 4.170 0.002 0.000 0.248 35 I C 2.017 178.110 176.117 -0.039 0.000 1.111 35 I CA 1.030 62.323 61.300 -0.012 0.000 1.382 35 I CB -0.206 37.793 38.000 -0.003 0.000 1.060 35 I HN 0.081 nan 8.210 nan 0.000 0.418 36 Q N 0.431 120.186 119.800 -0.075 0.000 2.369 36 Q HA -0.150 4.191 4.340 0.002 0.000 0.206 36 Q C 1.912 177.830 176.000 -0.137 0.000 0.963 36 Q CA 1.040 56.781 55.803 -0.104 0.000 0.894 36 Q CB -0.217 28.456 28.738 -0.110 0.000 0.965 36 Q HN 0.631 nan 8.270 nan 0.000 0.475 37 Q N -0.802 118.910 119.800 -0.146 0.000 2.435 37 Q HA 0.088 4.429 4.340 0.002 0.000 0.207 37 Q C 0.562 176.582 176.000 0.034 0.000 0.956 37 Q CA 0.553 56.330 55.803 -0.044 0.000 0.917 37 Q CB 0.386 29.149 28.738 0.041 0.000 0.997 37 Q HN 0.512 nan 8.270 nan 0.000 0.497 38 G N 1.430 110.231 108.800 0.002 0.000 2.132 38 G HA2 -0.252 3.709 3.960 0.002 0.000 0.228 38 G HA3 -0.252 3.709 3.960 0.002 0.000 0.228 38 G C -0.075 174.847 174.900 0.036 0.000 1.000 38 G CA -0.256 44.857 45.100 0.021 0.000 0.693 38 G HN 0.278 nan 8.290 nan 0.000 0.515 39 I N 1.005 121.596 120.570 0.034 0.000 2.692 39 I HA 0.258 4.429 4.170 0.002 0.000 0.284 39 I C 1.263 177.410 176.117 0.049 0.000 1.159 39 I CA -0.155 61.173 61.300 0.047 0.000 1.423 39 I CB 0.675 38.708 38.000 0.055 0.000 1.380 39 I HN 0.146 nan 8.210 nan 0.000 0.580 40 D N 4.711 125.152 120.400 0.067 0.000 2.234 40 D HA 0.143 4.784 4.640 0.002 0.000 0.205 40 D C 0.610 176.951 176.300 0.068 0.000 0.962 40 D CA 1.074 55.118 54.000 0.072 0.000 0.855 40 D CB 0.220 41.080 40.800 0.100 0.000 0.951 40 D HN 0.681 nan 8.370 nan 0.000 0.500 41 G N -0.834 108.009 108.800 0.072 0.000 2.430 41 G HA2 0.492 4.453 3.960 0.002 0.000 0.300 41 G HA3 0.492 4.453 3.960 0.002 0.000 0.300 41 G C -1.965 172.971 174.900 0.061 0.000 1.330 41 G CA -0.815 44.320 45.100 0.059 0.000 0.813 41 G HN 0.025 nan 8.290 nan 0.000 0.487 42 L N 0.097 121.355 121.223 0.058 0.000 2.386 42 L HA 0.491 4.832 4.340 0.002 0.000 0.271 42 L C -1.387 175.550 176.870 0.113 0.000 0.993 42 L CA -0.950 53.931 54.840 0.068 0.000 0.819 42 L CB 2.543 44.632 42.059 0.050 0.000 1.294 42 L HN 0.638 nan 8.230 nan 0.000 0.414 43 Y N 3.396 123.656 120.300 -0.067 0.000 2.385 43 Y HA 0.533 5.085 4.550 0.004 0.000 0.341 43 Y C -0.589 175.274 175.900 -0.061 0.000 0.965 43 Y CA -0.574 57.471 58.100 -0.092 0.000 1.180 43 Y CB 1.097 39.416 38.460 -0.237 0.000 1.139 43 Y HN 0.222 nan 8.280 nan 0.000 0.502 44 V N 5.269 125.089 119.914 -0.156 0.000 2.483 44 V HA 0.561 4.682 4.120 0.002 0.000 0.295 44 V C 0.755 176.730 176.094 -0.198 0.000 1.035 44 V CA -0.243 61.997 62.300 -0.100 0.000 0.896 44 V CB 1.119 32.983 31.823 0.069 0.000 0.986 44 V HN 1.022 nan 8.190 nan 0.000 0.447 45 G N 3.075 111.797 108.800 -0.130 0.000 2.160 45 G HA2 -0.137 3.824 3.960 0.002 0.000 0.251 45 G HA3 -0.137 3.824 3.960 0.002 0.000 0.251 45 G C 0.487 175.367 174.900 -0.032 0.000 1.008 45 G CA 0.195 45.231 45.100 -0.106 0.000 0.724 45 G HN 1.338 nan 8.290 nan 0.000 0.514 46 G N -0.655 108.093 108.800 -0.087 0.000 2.509 46 G HA2 0.557 4.518 3.960 0.002 0.000 0.269 46 G HA3 0.557 4.518 3.960 0.002 0.000 0.269 46 G C 1.326 176.091 174.900 -0.225 0.000 1.416 46 G CA 0.910 45.922 45.100 -0.146 0.000 1.052 46 G HN 0.624 nan 8.290 nan 0.000 0.542 47 S N -0.675 114.968 115.700 -0.094 0.000 2.365 47 S HA -0.172 4.299 4.470 0.002 0.000 0.225 47 S C 2.523 177.035 174.600 -0.147 0.000 1.039 47 S CA 2.059 60.286 58.200 0.044 0.000 1.033 47 S CB -0.583 62.807 63.200 0.317 0.000 0.887 47 S HN 0.611 nan 8.310 nan 0.000 0.447 48 T N 1.313 115.692 114.554 -0.292 0.000 2.849 48 T HA -0.045 4.306 4.350 0.002 0.000 0.270 48 T C 1.773 176.001 174.700 -0.786 0.000 1.066 48 T CA 1.249 62.850 62.100 -0.831 0.000 1.130 48 T CB -0.534 68.074 68.868 -0.433 0.000 0.864 48 T HN 0.561 nan 8.240 nan 0.000 0.481 49 G N 0.388 108.941 108.800 -0.412 0.000 3.026 49 G HA2 0.105 4.066 3.960 0.002 0.000 0.208 49 G HA3 0.105 4.066 3.960 0.002 0.000 0.208 49 G C 0.199 174.967 174.900 -0.221 0.000 1.169 49 G CA -0.130 44.789 45.100 -0.302 0.000 0.788 49 G HN 0.585 nan 8.290 nan 0.000 0.533 50 E N -1.578 118.484 120.200 -0.229 0.000 2.476 50 E HA -0.293 4.058 4.350 0.002 0.000 0.251 50 E C 1.701 178.306 176.600 0.007 0.000 1.130 50 E CA 0.053 56.469 56.400 0.027 0.000 0.736 50 E CB -1.389 28.450 29.700 0.232 0.000 1.298 50 E HN 0.517 nan 8.360 nan 0.000 0.400 51 A N -0.189 122.496 122.820 -0.226 0.000 1.978 51 A HA -0.140 4.181 4.320 0.002 0.000 0.220 51 A C 1.405 178.874 177.584 -0.191 0.000 1.170 51 A CA 1.420 53.289 52.037 -0.281 0.000 0.636 51 A CB -0.355 18.364 19.000 -0.468 0.000 0.810 51 A HN 0.311 nan 8.150 nan 0.000 0.448 52 F N -0.529 119.547 119.950 0.211 0.000 2.802 52 F HA 0.121 4.648 4.527 0.000 0.000 0.300 52 F C 1.455 177.350 175.800 0.159 0.000 1.168 52 F CA 0.524 58.648 58.000 0.207 0.000 1.433 52 F CB -0.201 38.935 39.000 0.228 0.000 1.115 52 F HN 0.143 nan 8.300 nan 0.000 0.582 53 V N -3.144 116.918 119.914 0.246 0.000 3.070 53 V HA 0.364 4.485 4.120 0.002 0.000 0.345 53 V C -0.029 176.132 176.094 0.112 0.000 1.403 53 V CA -0.302 62.099 62.300 0.169 0.000 1.155 53 V CB -0.680 31.242 31.823 0.165 0.000 1.140 53 V HN 0.133 nan 8.190 nan 0.000 0.505 54 Q N 1.149 121.023 119.800 0.124 0.000 2.399 54 Q HA 0.671 5.012 4.340 0.002 0.000 0.276 54 Q C -0.056 175.995 176.000 0.086 0.000 1.098 54 Q CA -0.304 55.559 55.803 0.100 0.000 0.827 54 Q CB 2.622 31.427 28.738 0.111 0.000 1.386 54 Q HN 0.630 nan 8.270 nan 0.000 0.443 55 S N 0.340 116.080 115.700 0.066 0.000 2.681 55 S HA 0.323 4.794 4.470 0.002 0.000 0.270 55 S C 1.142 175.772 174.600 0.049 0.000 1.209 55 S CA -0.674 57.559 58.200 0.055 0.000 0.988 55 S CB 0.430 63.654 63.200 0.040 0.000 1.006 55 S HN 0.670 nan 8.310 nan 0.000 0.558 56 L N 1.168 122.414 121.223 0.038 0.000 2.046 56 L HA -0.116 4.225 4.340 0.002 0.000 0.208 56 L C 3.095 179.981 176.870 0.026 0.000 1.077 56 L CA 1.714 56.569 54.840 0.025 0.000 0.747 56 L CB -1.083 40.984 42.059 0.013 0.000 0.896 56 L HN 0.973 nan 8.230 nan 0.000 0.432 57 S N -0.657 115.062 115.700 0.031 0.000 2.402 57 S HA -0.187 4.284 4.470 0.002 0.000 0.229 57 S C 1.684 176.309 174.600 0.041 0.000 1.021 57 S CA 1.051 59.273 58.200 0.037 0.000 0.974 57 S CB -0.299 62.920 63.200 0.032 0.000 0.800 57 S HN 0.469 nan 8.310 nan 0.000 0.484 58 E N 1.215 121.441 120.200 0.044 0.000 2.106 58 E HA -0.043 4.308 4.350 0.002 0.000 0.192 58 E C 2.485 179.111 176.600 0.042 0.000 0.984 58 E CA 0.864 57.296 56.400 0.054 0.000 0.806 58 E CB -0.115 29.631 29.700 0.078 0.000 0.750 58 E HN 0.545 nan 8.360 nan 0.000 0.458 59 R N 0.838 121.357 120.500 0.032 0.000 2.092 59 R HA -0.119 4.222 4.340 0.002 0.000 0.231 59 R C 2.170 178.478 176.300 0.012 0.000 1.119 59 R CA 1.178 57.281 56.100 0.006 0.000 0.970 59 R CB -0.096 30.196 30.300 -0.014 0.000 0.864 59 R HN 0.213 nan 8.270 nan 0.000 0.440 60 E N 0.547 120.774 120.200 0.045 0.000 2.110 60 E HA -0.254 4.097 4.350 0.002 0.000 0.193 60 E C 2.068 178.718 176.600 0.084 0.000 0.988 60 E CA 1.014 57.492 56.400 0.130 0.000 0.804 60 E CB 0.000 29.795 29.700 0.158 0.000 0.745 60 E HN 0.345 nan 8.360 nan 0.000 0.458 61 Q N 0.832 120.648 119.800 0.028 0.000 2.084 61 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 61 Q C 2.218 178.187 176.000 -0.053 0.000 0.978 61 Q CA 1.435 57.222 55.803 -0.026 0.000 0.844 61 Q CB 0.116 28.853 28.738 -0.002 0.000 0.898 61 Q HN 0.124 nan 8.270 nan 0.000 0.426 62 V N 1.113 121.012 119.914 -0.024 0.000 2.343 62 V HA -0.285 3.836 4.120 0.002 0.000 0.247 62 V C 2.357 178.449 176.094 -0.003 0.000 1.051 62 V CA 1.622 63.904 62.300 -0.030 0.000 1.036 62 V CB -0.537 31.264 31.823 -0.037 0.000 0.654 62 V HN 0.390 nan 8.190 nan 0.000 0.451 63 L N -0.149 121.086 121.223 0.020 0.000 2.017 63 L HA -0.222 4.119 4.340 0.002 0.000 0.208 63 L C 2.612 179.543 176.870 0.102 0.000 1.073 63 L CA 2.144 57.068 54.840 0.141 0.000 0.745 63 L CB -0.669 41.435 42.059 0.075 0.000 0.894 63 L HN 0.428 nan 8.230 nan 0.000 0.432 64 E N 0.895 120.891 120.200 -0.341 0.000 2.058 64 E HA -0.246 4.105 4.350 0.002 0.000 0.194 64 E C 2.319 178.751 176.600 -0.281 0.000 0.997 64 E CA 1.480 57.451 56.400 -0.715 0.000 0.801 64 E CB -0.066 29.127 29.700 -0.845 0.000 0.746 64 E HN 0.471 nan 8.360 nan 0.000 0.450 65 I N 0.560 121.031 120.570 -0.164 0.000 2.226 65 I HA -0.248 3.924 4.170 0.002 0.000 0.245 65 I C 2.423 178.501 176.117 -0.065 0.000 1.100 65 I CA 0.705 61.947 61.300 -0.098 0.000 1.374 65 I CB -0.126 37.831 38.000 -0.072 0.000 1.057 65 I HN 0.082 nan 8.210 nan 0.000 0.413 66 V N 1.027 120.927 119.914 -0.023 0.000 2.407 66 V HA -0.269 3.852 4.120 0.002 0.000 0.248 66 V C 2.706 178.747 176.094 -0.088 0.000 1.055 66 V CA 1.886 64.177 62.300 -0.014 0.000 1.049 66 V CB -0.989 30.875 31.823 0.070 0.000 0.662 66 V HN 0.484 nan 8.190 nan 0.000 0.455 67 A N -0.310 122.445 122.820 -0.108 0.000 1.902 67 A HA -0.248 4.073 4.320 0.002 0.000 0.217 67 A C 2.173 179.676 177.584 -0.135 0.000 1.181 67 A CA 1.872 53.776 52.037 -0.222 0.000 0.623 67 A CB -0.471 18.450 19.000 -0.131 0.000 0.818 67 A HN 0.613 nan 8.150 nan 0.000 0.443 68 E N -0.417 119.723 120.200 -0.101 0.000 2.085 68 E HA -0.198 4.153 4.350 0.002 0.000 0.194 68 E C 1.992 178.554 176.600 -0.064 0.000 0.994 68 E CA 1.339 57.693 56.400 -0.076 0.000 0.801 68 E CB -0.104 29.552 29.700 -0.073 0.000 0.743 68 E HN 0.580 nan 8.360 nan 0.000 0.453 69 E N -0.322 119.840 120.200 -0.063 0.000 2.112 69 E HA -0.060 4.291 4.350 0.002 0.000 0.190 69 E C 1.599 178.168 176.600 -0.052 0.000 0.979 69 E CA 0.975 57.347 56.400 -0.047 0.000 0.814 69 E CB 0.179 29.858 29.700 -0.035 0.000 0.762 69 E HN 0.211 nan 8.360 nan 0.000 0.460 70 A N 0.671 123.443 122.820 -0.079 0.000 2.324 70 A HA 0.068 4.389 4.320 0.002 0.000 0.220 70 A C 1.103 178.623 177.584 -0.108 0.000 1.209 70 A CA -0.301 51.686 52.037 -0.084 0.000 0.918 70 A CB 0.170 19.119 19.000 -0.085 0.000 0.959 70 A HN -0.061 nan 8.150 nan 0.000 0.507 71 K N 0.530 120.848 120.400 -0.137 0.000 2.511 71 K HA 0.194 4.515 4.320 0.002 0.000 0.280 71 K C 1.167 177.718 176.600 -0.082 0.000 1.008 71 K CA 1.115 57.319 56.287 -0.138 0.000 1.050 71 K CB -0.147 32.279 32.500 -0.125 0.000 0.889 71 K HN 0.846 nan 8.250 nan 0.000 0.484 72 G N 3.558 112.315 108.800 -0.071 0.000 2.184 72 G HA2 -0.309 3.652 3.960 0.002 0.000 0.264 72 G HA3 -0.309 3.652 3.960 0.002 0.000 0.264 72 G C 0.649 175.530 174.900 -0.033 0.000 0.975 72 G CA 0.826 45.901 45.100 -0.042 0.000 0.642 72 G HN 0.735 nan 8.290 nan 0.000 0.536 73 K N -0.556 119.820 120.400 -0.039 0.000 2.329 73 K HA 0.492 4.813 4.320 0.002 0.000 0.198 73 K C 1.196 177.784 176.600 -0.019 0.000 1.085 73 K CA 1.114 57.386 56.287 -0.026 0.000 0.961 73 K CB 0.581 33.064 32.500 -0.027 0.000 0.971 73 K HN 0.727 nan 8.250 nan 0.000 0.502 74 I N -2.300 118.254 120.570 -0.027 0.000 3.195 74 I HA 0.426 4.597 4.170 0.002 0.000 0.313 74 I C -1.344 174.761 176.117 -0.020 0.000 1.237 74 I CA -1.473 59.821 61.300 -0.011 0.000 0.963 74 I CB 1.605 39.603 38.000 -0.003 0.000 1.278 74 I HN -0.345 nan 8.210 nan 0.000 0.460 75 K N 2.679 123.085 120.400 0.010 0.000 2.326 75 K HA 0.537 4.858 4.320 0.002 0.000 0.275 75 K C -0.933 175.668 176.600 0.002 0.000 1.018 75 K CA -0.134 56.164 56.287 0.019 0.000 0.962 75 K CB 0.910 33.451 32.500 0.069 0.000 0.953 75 K HN 0.553 nan 8.250 nan 0.000 0.475 76 L N 4.223 125.434 121.223 -0.020 0.000 2.372 76 L HA 0.481 4.822 4.340 0.002 0.000 0.274 76 L C -0.305 176.705 176.870 0.233 0.000 0.988 76 L CA -0.526 54.297 54.840 -0.028 0.000 0.833 76 L CB 1.182 42.944 42.059 -0.494 0.000 1.236 76 L HN 0.403 nan 8.230 nan 0.000 0.410 77 I N 2.911 123.643 120.570 0.271 0.000 2.378 77 I HA 0.507 4.678 4.170 0.002 0.000 0.291 77 I C 0.224 176.366 176.117 0.042 0.000 0.992 77 I CA -0.469 60.948 61.300 0.195 0.000 1.154 77 I CB 2.053 40.121 38.000 0.113 0.000 1.315 77 I HN 0.613 nan 8.210 nan 0.000 0.448 78 A N 4.907 127.649 122.820 -0.130 0.000 2.252 78 A HA 0.341 4.662 4.320 0.002 0.000 0.309 78 A C -0.568 176.757 177.584 -0.432 0.000 1.285 78 A CA -0.340 51.376 52.037 -0.534 0.000 0.900 78 A CB -0.104 18.258 19.000 -1.064 0.000 1.157 78 A HN 0.776 nan 8.150 nan 0.000 0.536 79 H N 2.533 121.257 119.070 -0.576 0.000 2.800 79 H HA 0.345 4.903 4.556 0.003 0.000 0.291 79 H C 0.613 175.817 175.328 -0.207 0.000 1.076 79 H CA 0.410 56.215 56.048 -0.404 0.000 1.452 79 H CB 1.064 30.572 29.762 -0.424 0.000 1.461 79 H HN 0.488 nan 8.280 nan 0.000 0.488 80 V N 2.398 121.943 119.914 -0.615 0.000 3.578 80 V HA 0.468 4.589 4.120 0.002 0.000 0.290 80 V C 1.110 176.955 176.094 -0.415 0.000 1.376 80 V CA 0.109 62.146 62.300 -0.439 0.000 1.083 80 V CB -0.218 31.435 31.823 -0.284 0.000 0.911 80 V HN 0.791 nan 8.190 nan 0.000 0.433 81 G N -0.041 108.333 108.800 -0.709 0.000 2.380 81 G HA2 0.398 4.359 3.960 0.002 0.000 0.242 81 G HA3 0.398 4.359 3.960 0.002 0.000 0.242 81 G C -0.333 174.702 174.900 0.225 0.000 1.298 81 G CA 0.521 45.554 45.100 -0.112 0.000 0.878 81 G HN 0.562 nan 8.290 nan 0.000 0.542 82 C N 0.889 120.319 119.300 0.217 0.000 3.236 82 C HA 0.347 4.808 4.460 0.002 0.000 0.312 82 C C 1.649 176.646 174.990 0.012 0.000 1.374 82 C CA -0.563 58.577 59.018 0.203 0.000 1.455 82 C CB 1.458 29.260 27.740 0.104 0.000 1.834 82 C HN 0.555 nan 8.230 nan 0.000 0.460 83 V N 1.242 121.036 119.914 -0.201 0.000 2.358 83 V HA -0.090 4.031 4.120 0.002 0.000 0.246 83 V C 1.416 177.400 176.094 -0.183 0.000 1.047 83 V CA 2.132 64.220 62.300 -0.354 0.000 1.035 83 V CB -0.381 31.212 31.823 -0.383 0.000 0.658 83 V HN 0.903 nan 8.190 nan 0.000 0.452 84 S N -0.194 115.465 115.700 -0.069 0.000 2.531 84 S HA 0.013 4.484 4.470 0.002 0.000 0.279 84 S C 1.348 175.963 174.600 0.025 0.000 1.305 84 S CA 0.236 58.414 58.200 -0.037 0.000 1.058 84 S CB 1.211 64.401 63.200 -0.018 0.000 0.899 84 S HN 0.487 nan 8.310 nan 0.000 0.493 85 T N 5.353 119.919 114.554 0.020 0.000 2.777 85 T HA -0.049 4.302 4.350 0.002 0.000 0.266 85 T C 2.164 176.810 174.700 -0.089 0.000 1.040 85 T CA 1.444 63.542 62.100 -0.003 0.000 1.141 85 T CB -0.630 68.225 68.868 -0.021 0.000 0.868 85 T HN 0.812 nan 8.240 nan 0.000 0.444 86 A N 1.848 124.629 122.820 -0.065 0.000 1.883 86 A HA -0.175 4.146 4.320 0.002 0.000 0.217 86 A C 2.211 179.756 177.584 -0.064 0.000 1.186 86 A CA 1.718 53.715 52.037 -0.067 0.000 0.624 86 A CB -0.569 18.401 19.000 -0.050 0.000 0.822 86 A HN 0.589 nan 8.150 nan 0.000 0.444 87 E N -0.108 120.065 120.200 -0.045 0.000 2.072 87 E HA -0.110 4.241 4.350 0.002 0.000 0.191 87 E C 2.291 178.855 176.600 -0.060 0.000 0.985 87 E CA 1.260 57.638 56.400 -0.037 0.000 0.801 87 E CB -0.188 29.508 29.700 -0.007 0.000 0.750 87 E HN 0.585 nan 8.360 nan 0.000 0.452 88 S N 1.206 116.861 115.700 -0.074 0.000 2.382 88 S HA -0.196 4.275 4.470 0.002 0.000 0.228 88 S C 1.944 176.448 174.600 -0.160 0.000 1.027 88 S CA 1.057 59.180 58.200 -0.128 0.000 0.991 88 S CB -0.165 62.925 63.200 -0.183 0.000 0.823 88 S HN 0.273 nan 8.310 nan 0.000 0.469 89 Q N 0.727 120.435 119.800 -0.154 0.000 2.119 89 Q HA -0.151 4.190 4.340 0.002 0.000 0.201 89 Q C 2.398 178.325 176.000 -0.122 0.000 0.972 89 Q CA 1.130 56.848 55.803 -0.142 0.000 0.847 89 Q CB -0.170 28.493 28.738 -0.126 0.000 0.903 89 Q HN 0.613 nan 8.270 nan 0.000 0.433 90 Q N 0.783 120.521 119.800 -0.104 0.000 2.084 90 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 90 Q C 2.014 177.941 176.000 -0.121 0.000 0.978 90 Q CA 1.044 56.789 55.803 -0.096 0.000 0.844 90 Q CB -0.000 28.696 28.738 -0.070 0.000 0.898 90 Q HN 0.393 nan 8.270 nan 0.000 0.426 91 L N 0.201 121.348 121.223 -0.126 0.000 2.093 91 L HA -0.126 4.215 4.340 0.002 0.000 0.208 91 L C 2.607 179.357 176.870 -0.200 0.000 1.085 91 L CA 0.844 55.591 54.840 -0.155 0.000 0.755 91 L CB -0.643 41.322 42.059 -0.157 0.000 0.904 91 L HN 0.297 nan 8.230 nan 0.000 0.435 92 A N 0.298 123.009 122.820 -0.182 0.000 1.902 92 A HA -0.164 4.157 4.320 0.002 0.000 0.217 92 A C 2.559 180.042 177.584 -0.168 0.000 1.181 92 A CA 1.743 53.676 52.037 -0.173 0.000 0.623 92 A CB -0.665 18.248 19.000 -0.145 0.000 0.818 92 A HN 0.387 nan 8.150 nan 0.000 0.443 93 A N -0.656 122.069 122.820 -0.160 0.000 1.933 93 A HA -0.060 4.261 4.320 0.002 0.000 0.218 93 A C 2.440 179.881 177.584 -0.238 0.000 1.175 93 A CA 2.063 54.005 52.037 -0.158 0.000 0.628 93 A CB -0.806 18.116 19.000 -0.130 0.000 0.814 93 A HN 0.449 nan 8.150 nan 0.000 0.444 94 S N -0.171 115.345 115.700 -0.307 0.000 2.368 94 S HA -0.012 4.459 4.470 0.002 0.000 0.224 94 S C 2.320 176.506 174.600 -0.691 0.000 1.029 94 S CA 1.093 58.944 58.200 -0.580 0.000 0.988 94 S CB -0.457 62.469 63.200 -0.456 0.000 0.838 94 S HN 0.796 nan 8.310 nan 0.000 0.462 95 A N 2.024 124.617 122.820 -0.379 0.000 1.940 95 A HA -0.156 4.165 4.320 0.002 0.000 0.219 95 A C 2.077 179.640 177.584 -0.035 0.000 1.176 95 A CA 1.569 53.456 52.037 -0.250 0.000 0.631 95 A CB -0.469 18.316 19.000 -0.357 0.000 0.814 95 A HN 0.288 nan 8.150 nan 0.000 0.446 96 K N -0.001 120.339 120.400 -0.099 0.000 2.057 96 K HA -0.117 4.204 4.320 0.002 0.000 0.206 96 K C 2.179 178.760 176.600 -0.032 0.000 1.050 96 K CA 1.624 57.892 56.287 -0.031 0.000 0.935 96 K CB -0.334 32.134 32.500 -0.054 0.000 0.715 96 K HN 0.459 nan 8.250 nan 0.000 0.439 97 R N -0.664 119.746 120.500 -0.151 0.000 2.081 97 R HA -0.136 4.205 4.340 0.002 0.000 0.235 97 R C 1.934 178.250 176.300 0.027 0.000 1.131 97 R CA 1.600 57.618 56.100 -0.136 0.000 0.960 97 R CB -0.190 29.930 30.300 -0.300 0.000 0.856 97 R HN 0.198 nan 8.270 nan 0.000 0.436 98 Y N -1.008 119.363 120.300 0.117 0.000 2.583 98 Y HA 0.237 4.788 4.550 0.001 0.000 0.293 98 Y C 1.477 177.449 175.900 0.120 0.000 1.157 98 Y CA 0.501 58.692 58.100 0.152 0.000 1.315 98 Y CB -0.018 38.604 38.460 0.271 0.000 1.021 98 Y HN 0.315 nan 8.280 nan 0.000 0.536 99 G N -0.984 107.964 108.800 0.246 0.000 2.140 99 G HA2 -0.261 3.700 3.960 0.002 0.000 0.211 99 G HA3 -0.261 3.700 3.960 0.002 0.000 0.211 99 G C -0.100 174.835 174.900 0.057 0.000 1.013 99 G CA -0.591 44.577 45.100 0.113 0.000 0.705 99 G HN 0.130 nan 8.290 nan 0.000 0.508 100 F N 0.766 120.743 119.950 0.046 0.000 2.444 100 F HA 0.345 4.872 4.527 0.001 0.000 0.331 100 F C 1.640 177.451 175.800 0.020 0.000 1.167 100 F CA 0.204 58.221 58.000 0.029 0.000 1.262 100 F CB 0.588 39.598 39.000 0.016 0.000 1.196 100 F HN 0.022 nan 8.300 nan 0.000 0.583 101 D N 0.644 121.137 120.400 0.154 0.000 2.271 101 D HA 0.225 4.866 4.640 0.002 0.000 0.206 101 D C 0.291 176.670 176.300 0.131 0.000 0.967 101 D CA 0.819 54.884 54.000 0.109 0.000 0.867 101 D CB 0.400 41.245 40.800 0.076 0.000 0.960 101 D HN 0.409 nan 8.370 nan 0.000 0.509 102 A N 0.037 122.961 122.820 0.174 0.000 2.586 102 A HA 0.543 4.864 4.320 0.002 0.000 0.290 102 A C -0.990 176.652 177.584 0.098 0.000 1.086 102 A CA -0.649 51.466 52.037 0.130 0.000 0.665 102 A CB 1.201 20.285 19.000 0.141 0.000 1.279 102 A HN -0.046 nan 8.150 nan 0.000 0.423 103 V N -2.065 117.882 119.914 0.055 0.000 3.113 103 V HA 1.010 5.131 4.120 0.002 0.000 0.316 103 V C -0.107 176.018 176.094 0.051 0.000 1.125 103 V CA -0.200 62.091 62.300 -0.015 0.000 1.026 103 V CB 1.493 33.286 31.823 -0.049 0.000 1.080 103 V HN 1.830 nan 8.190 nan 0.000 0.444 104 S N 0.159 115.879 115.700 0.033 0.000 2.550 104 S HA 0.893 5.364 4.470 0.002 0.000 0.270 104 S C -0.998 173.757 174.600 0.257 0.000 1.145 104 S CA 0.083 58.416 58.200 0.222 0.000 0.852 104 S CB 1.672 65.056 63.200 0.307 0.000 1.119 104 S HN 2.352 nan 8.310 nan 0.000 0.465 105 A N 2.288 125.403 122.820 0.493 0.000 2.437 105 A HA 0.682 5.003 4.320 0.002 0.000 0.293 105 A C -0.545 177.485 177.584 0.743 0.000 1.038 105 A CA -0.506 51.813 52.037 0.470 0.000 0.708 105 A CB 1.287 20.383 19.000 0.159 0.000 1.251 105 A HN 1.238 nan 8.150 nan 0.000 0.409 106 V N 2.771 123.216 119.914 0.884 0.000 2.843 106 V HA 0.454 4.575 4.120 0.002 0.000 0.305 106 V C 1.037 177.376 176.094 0.408 0.000 1.065 106 V CA 0.723 63.310 62.300 0.478 0.000 1.116 106 V CB 1.250 33.268 31.823 0.325 0.000 0.968 106 V HN 1.378 nan 8.190 nan 0.000 0.487 107 T N 6.466 121.218 114.554 0.330 0.000 2.831 107 T HA 0.188 4.539 4.350 0.002 0.000 0.291 107 T C -2.295 172.598 174.700 0.321 0.000 0.981 107 T CA -0.948 61.366 62.100 0.357 0.000 1.174 107 T CB 0.443 69.452 68.868 0.235 0.000 0.929 107 T HN 0.749 nan 8.240 nan 0.000 0.532 108 P HA 0.099 nan 4.420 nan 0.000 0.262 108 P C -0.394 177.059 177.300 0.254 0.000 1.182 108 P CA -0.107 62.949 63.100 -0.073 0.000 0.761 108 P CB 0.109 31.400 31.700 -0.682 0.000 0.795 109 F N 1.792 121.845 119.950 0.172 0.000 2.732 109 F HA 0.529 5.059 4.527 0.005 0.000 0.394 109 F C 1.626 177.501 175.800 0.125 0.000 1.194 109 F CA -1.322 56.756 58.000 0.129 0.000 1.127 109 F CB -0.362 38.632 39.000 -0.011 0.000 1.470 109 F HN 0.422 nan 8.300 nan 0.000 0.505 110 Y N -1.237 119.149 120.300 0.143 0.000 2.734 110 Y HA -0.382 4.169 4.550 0.001 0.000 0.481 110 Y C -0.532 175.185 175.900 -0.305 0.000 1.145 110 Y CA 1.606 59.622 58.100 -0.140 0.000 2.851 110 Y CB -1.709 36.541 38.460 -0.351 0.000 1.011 110 Y HN 0.526 nan 8.280 nan 0.000 0.572 111 Y N 4.394 124.635 120.300 -0.099 0.000 2.299 111 Y HA 0.423 4.975 4.550 0.003 0.000 0.326 111 Y C -1.890 173.532 175.900 -0.797 0.000 1.164 111 Y CA -2.222 55.595 58.100 -0.472 0.000 1.234 111 Y CB 0.007 38.088 38.460 -0.631 0.000 1.219 111 Y HN 0.012 nan 8.280 nan 0.000 0.497 112 P HA 0.228 nan 4.420 nan 0.000 0.280 112 P C -1.253 175.734 177.300 -0.521 0.000 1.244 112 P CA 0.063 62.973 63.100 -0.318 0.000 0.784 112 P CB 0.667 32.280 31.700 -0.145 0.000 0.913 113 F N 0.160 120.149 119.950 0.064 0.000 2.563 113 F HA 0.317 4.844 4.527 0.001 0.000 0.316 113 F C 1.169 177.013 175.800 0.072 0.000 1.076 113 F CA -0.585 57.378 58.000 -0.063 0.000 0.921 113 F CB 1.639 40.397 39.000 -0.403 0.000 1.209 113 F HN 0.252 nan 8.300 nan 0.000 0.462 114 S N 1.312 117.159 115.700 0.245 0.000 2.600 114 S HA 0.147 4.618 4.470 0.002 0.000 0.265 114 S C 0.826 175.652 174.600 0.376 0.000 1.325 114 S CA -0.405 57.949 58.200 0.256 0.000 1.002 114 S CB 0.389 63.688 63.200 0.165 0.000 0.921 114 S HN 0.608 nan 8.310 nan 0.000 0.554 115 F N 1.060 121.166 119.950 0.260 0.000 2.171 115 F HA -0.034 4.494 4.527 0.001 0.000 0.300 115 F C 2.399 178.335 175.800 0.227 0.000 1.090 115 F CA 1.978 60.148 58.000 0.283 0.000 1.293 115 F CB -0.503 38.590 39.000 0.155 0.000 1.013 115 F HN 0.940 nan 8.300 nan 0.000 0.486 116 E N 0.156 120.374 120.200 0.029 0.000 2.110 116 E HA -0.248 4.103 4.350 0.002 0.000 0.193 116 E C 1.999 178.536 176.600 -0.104 0.000 0.988 116 E CA 1.638 57.989 56.400 -0.081 0.000 0.804 116 E CB -0.193 29.523 29.700 0.028 0.000 0.745 116 E HN 0.611 nan 8.360 nan 0.000 0.458 117 E N -0.858 119.308 120.200 -0.057 0.000 2.106 117 E HA -0.185 4.166 4.350 0.002 0.000 0.192 117 E C 1.955 178.416 176.600 -0.230 0.000 0.984 117 E CA 1.137 57.454 56.400 -0.140 0.000 0.806 117 E CB -0.103 29.522 29.700 -0.125 0.000 0.750 117 E HN 0.450 nan 8.360 nan 0.000 0.458 118 H N -0.561 118.440 119.070 -0.115 0.000 2.326 118 H HA -0.092 4.466 4.556 0.002 0.000 0.301 118 H C 2.226 177.548 175.328 -0.009 0.000 1.081 118 H CA 1.495 57.502 56.048 -0.070 0.000 1.334 118 H CB -0.144 29.647 29.762 0.048 0.000 1.385 118 H HN 0.176 nan 8.280 nan 0.000 0.504 119 C N 0.545 119.776 119.300 -0.116 0.000 2.413 119 C HA -0.143 4.318 4.460 0.002 0.000 0.276 119 C C 2.267 177.268 174.990 0.018 0.000 1.248 119 C CA 1.019 59.990 59.018 -0.079 0.000 1.742 119 C CB -0.416 27.159 27.740 -0.276 0.000 2.017 119 C HN 0.636 nan 8.230 nan 0.000 0.481 120 D N -0.784 119.593 120.400 -0.040 0.000 2.178 120 D HA -0.124 4.517 4.640 0.002 0.000 0.202 120 D C 1.741 178.018 176.300 -0.037 0.000 0.974 120 D CA 1.427 55.404 54.000 -0.037 0.000 0.841 120 D CB -0.576 40.187 40.800 -0.061 0.000 0.953 120 D HN 0.674 nan 8.370 nan 0.000 0.478 121 H N -0.370 118.588 119.070 -0.187 0.000 2.293 121 H HA -0.166 4.391 4.556 0.002 0.000 0.300 121 H C 1.747 176.929 175.328 -0.244 0.000 1.082 121 H CA 1.719 57.597 56.048 -0.282 0.000 1.308 121 H CB -0.330 29.171 29.762 -0.436 0.000 1.375 121 H HN 0.102 nan 8.280 nan 0.000 0.495 122 Y N 0.592 120.875 120.300 -0.029 0.000 2.181 122 Y HA -0.128 4.423 4.550 0.001 0.000 0.288 122 Y C 2.798 178.646 175.900 -0.086 0.000 1.146 122 Y CA 1.565 59.626 58.100 -0.064 0.000 1.164 122 Y CB -0.220 38.252 38.460 0.021 0.000 0.982 122 Y HN 0.158 nan 8.280 nan 0.000 0.515 123 R N -0.430 120.117 120.500 0.078 0.000 2.081 123 R HA -0.170 4.171 4.340 0.002 0.000 0.235 123 R C 2.471 178.751 176.300 -0.033 0.000 1.131 123 R CA 1.202 57.315 56.100 0.022 0.000 0.960 123 R CB -0.628 29.676 30.300 0.007 0.000 0.856 123 R HN 0.333 nan 8.270 nan 0.000 0.436 124 A N 1.025 123.794 122.820 -0.084 0.000 1.930 124 A HA -0.104 4.217 4.320 0.002 0.000 0.217 124 A C 2.116 179.618 177.584 -0.138 0.000 1.175 124 A CA 1.092 53.061 52.037 -0.113 0.000 0.627 124 A CB -0.349 18.565 19.000 -0.142 0.000 0.815 124 A HN 0.172 nan 8.150 nan 0.000 0.443 125 I N -0.513 119.941 120.570 -0.193 0.000 2.286 125 I HA -0.199 3.972 4.170 0.002 0.000 0.245 125 I C 2.219 178.282 176.117 -0.090 0.000 1.104 125 I CA 1.008 62.198 61.300 -0.184 0.000 1.397 125 I CB -0.265 37.577 38.000 -0.264 0.000 1.072 125 I HN 0.270 nan 8.210 nan 0.000 0.417 126 I N 0.513 121.059 120.570 -0.039 0.000 2.286 126 I HA -0.333 3.838 4.170 0.002 0.000 0.248 126 I C 2.372 178.475 176.117 -0.024 0.000 1.115 126 I CA 1.431 62.727 61.300 -0.006 0.000 1.392 126 I CB -0.431 37.583 38.000 0.024 0.000 1.065 126 I HN 0.337 nan 8.210 nan 0.000 0.418 127 D N 0.528 120.907 120.400 -0.036 0.000 2.097 127 D HA -0.155 4.486 4.640 0.002 0.000 0.195 127 D C 2.164 178.436 176.300 -0.046 0.000 0.989 127 D CA 1.493 55.471 54.000 -0.037 0.000 0.827 127 D CB 0.219 40.995 40.800 -0.041 0.000 0.966 127 D HN 0.215 nan 8.370 nan 0.000 0.456 128 S N -0.008 115.653 115.700 -0.065 0.000 2.453 128 S HA -0.004 4.467 4.470 0.002 0.000 0.231 128 S C 1.948 176.505 174.600 -0.071 0.000 1.005 128 S CA 0.683 58.839 58.200 -0.073 0.000 0.949 128 S CB 0.086 63.229 63.200 -0.095 0.000 0.774 128 S HN 0.393 nan 8.310 nan 0.000 0.510 129 A N 1.214 123.998 122.820 -0.061 0.000 2.168 129 A HA 0.042 4.363 4.320 0.002 0.000 0.215 129 A C 0.874 178.439 177.584 -0.032 0.000 1.152 129 A CA 0.794 52.801 52.037 -0.050 0.000 0.716 129 A CB -0.501 18.480 19.000 -0.030 0.000 0.794 129 A HN 0.391 nan 8.150 nan 0.000 0.465 130 D N -2.669 117.713 120.400 -0.030 0.000 2.704 130 D HA -0.109 4.532 4.640 0.002 0.000 0.232 130 D C 0.969 177.265 176.300 -0.008 0.000 1.183 130 D CA 1.924 55.911 54.000 -0.021 0.000 0.647 130 D CB -1.395 39.388 40.800 -0.028 0.000 1.013 130 D HN 1.245 nan 8.370 nan 0.000 0.415 131 G N -1.339 107.461 108.800 -0.000 0.000 2.278 131 G HA2 -0.245 3.716 3.960 0.002 0.000 0.210 131 G HA3 -0.245 3.716 3.960 0.002 0.000 0.210 131 G C 0.110 175.022 174.900 0.020 0.000 1.000 131 G CA -0.082 45.023 45.100 0.010 0.000 0.635 131 G HN 0.471 nan 8.290 nan 0.000 0.495 132 L N 4.038 125.274 121.223 0.022 0.000 2.410 132 L HA 0.429 4.770 4.340 0.002 0.000 0.273 132 L C -1.150 175.746 176.870 0.043 0.000 1.152 132 L CA -1.479 53.385 54.840 0.039 0.000 0.855 132 L CB 0.272 42.357 42.059 0.043 0.000 1.129 132 L HN 0.080 nan 8.230 nan 0.000 0.463 133 P HA 0.125 nan 4.420 nan 0.000 0.272 133 P C -0.794 176.552 177.300 0.076 0.000 1.230 133 P CA -0.596 62.540 63.100 0.060 0.000 0.788 133 P CB 0.776 32.515 31.700 0.065 0.000 0.949 134 M N 2.219 121.867 119.600 0.080 0.000 2.336 134 M HA 0.341 4.822 4.480 0.002 0.000 0.342 134 M C -1.512 174.866 176.300 0.131 0.000 1.128 134 M CA -0.548 54.818 55.300 0.109 0.000 1.016 134 M CB 1.252 33.920 32.600 0.115 0.000 1.665 134 M HN -0.016 nan 8.290 nan 0.000 0.445 135 V N 6.050 126.077 119.914 0.189 0.000 2.311 135 V HA 0.362 4.483 4.120 0.002 0.000 0.275 135 V C -0.368 175.880 176.094 0.257 0.000 1.022 135 V CA -0.903 61.537 62.300 0.234 0.000 0.830 135 V CB 0.910 32.925 31.823 0.319 0.000 1.012 135 V HN 0.753 nan 8.190 nan 0.000 0.452 136 V N 5.402 125.402 119.914 0.143 0.000 2.655 136 V HA 0.069 4.190 4.120 0.002 0.000 0.300 136 V C -0.262 176.011 176.094 0.299 0.000 1.044 136 V CA -0.018 62.341 62.300 0.098 0.000 1.095 136 V CB 0.571 32.290 31.823 -0.173 0.000 0.952 136 V HN 0.729 nan 8.190 nan 0.000 0.485 137 Y N 5.978 126.435 120.300 0.262 0.000 2.388 137 Y HA 0.372 4.921 4.550 -0.000 0.000 0.328 137 Y C -0.027 175.990 175.900 0.194 0.000 0.963 137 Y CA -1.816 56.421 58.100 0.228 0.000 1.240 137 Y CB 0.962 39.615 38.460 0.321 0.000 1.118 137 Y HN 0.755 nan 8.280 nan 0.000 0.484 138 N N 7.271 126.159 118.700 0.313 0.000 2.444 138 N HA 0.385 5.126 4.740 0.002 0.000 0.262 138 N C -1.312 174.221 175.510 0.037 0.000 0.974 138 N CA -0.210 52.906 53.050 0.109 0.000 0.933 138 N CB 0.728 39.275 38.487 0.101 0.000 1.137 138 N HN 0.815 nan 8.380 nan 0.000 0.498 139 I N 5.888 126.398 120.570 -0.100 0.000 2.867 139 I HA 0.318 4.489 4.170 0.002 0.000 0.282 139 I C -2.236 173.851 176.117 -0.050 0.000 1.437 139 I CA -2.125 59.117 61.300 -0.096 0.000 0.918 139 I CB 1.428 39.296 38.000 -0.219 0.000 1.612 139 I HN 0.429 nan 8.210 nan 0.000 0.592 140 P HA -0.233 nan 4.420 nan 0.000 0.216 140 P C 1.584 178.899 177.300 0.025 0.000 1.154 140 P CA 2.019 65.132 63.100 0.022 0.000 0.865 140 P CB 0.206 31.933 31.700 0.045 0.000 0.789 141 A N -0.972 121.888 122.820 0.067 0.000 2.024 141 A HA -0.206 4.115 4.320 0.002 0.000 0.220 141 A C 2.227 179.823 177.584 0.020 0.000 1.164 141 A CA 1.520 53.599 52.037 0.070 0.000 0.643 141 A CB -0.615 18.481 19.000 0.159 0.000 0.806 141 A HN 0.057 nan 8.150 nan 0.000 0.451 142 R N -0.886 119.604 120.500 -0.017 0.000 2.121 142 R HA 0.020 4.361 4.340 0.002 0.000 0.206 142 R C 2.585 178.787 176.300 -0.165 0.000 1.094 142 R CA 1.364 57.413 56.100 -0.086 0.000 1.055 142 R CB -0.808 29.436 30.300 -0.093 0.000 0.964 142 R HN 0.664 nan 8.270 nan 0.000 0.473 143 S N -0.556 115.059 115.700 -0.142 0.000 2.406 143 S HA 0.004 4.475 4.470 0.002 0.000 0.228 143 S C 1.580 176.185 174.600 0.008 0.000 1.020 143 S CA 1.212 59.361 58.200 -0.085 0.000 0.965 143 S CB 0.016 63.212 63.200 -0.006 0.000 0.798 143 S HN 0.495 nan 8.310 nan 0.000 0.488 144 G N 0.159 108.955 108.800 -0.006 0.000 2.179 144 G HA2 -0.236 3.725 3.960 0.002 0.000 0.260 144 G HA3 -0.236 3.725 3.960 0.002 0.000 0.260 144 G C 0.060 174.976 174.900 0.027 0.000 0.977 144 G CA 0.142 45.244 45.100 0.004 0.000 0.641 144 G HN 0.824 nan 8.290 nan 0.000 0.533 145 V N 1.109 121.049 119.914 0.043 0.000 2.385 145 V HA 0.402 4.523 4.120 0.002 0.000 0.269 145 V C 0.497 176.599 176.094 0.014 0.000 1.043 145 V CA -0.095 62.230 62.300 0.042 0.000 0.906 145 V CB 1.343 33.190 31.823 0.040 0.000 0.995 145 V HN 0.303 nan 8.190 nan 0.000 0.467 146 K N 6.180 126.587 120.400 0.012 0.000 2.357 146 K HA 0.491 4.812 4.320 0.002 0.000 0.251 146 K C -0.719 175.874 176.600 -0.013 0.000 1.069 146 K CA -0.246 56.044 56.287 0.004 0.000 0.994 146 K CB 0.799 33.302 32.500 0.006 0.000 1.411 146 K HN 0.559 nan 8.250 nan 0.000 0.450 147 L N 2.482 123.693 121.223 -0.019 0.000 2.380 147 L HA 0.138 4.479 4.340 0.002 0.000 0.273 147 L C 1.149 177.977 176.870 -0.070 0.000 1.138 147 L CA -0.277 54.533 54.840 -0.049 0.000 0.832 147 L CB 0.574 42.622 42.059 -0.019 0.000 1.124 147 L HN 0.603 nan 8.230 nan 0.000 0.454 148 T N -0.518 113.961 114.554 -0.125 0.000 2.849 148 T HA 0.174 4.525 4.350 0.002 0.000 0.284 148 T C 1.239 175.870 174.700 -0.115 0.000 1.004 148 T CA -0.770 61.261 62.100 -0.114 0.000 1.021 148 T CB 1.259 70.045 68.868 -0.137 0.000 1.013 148 T HN 0.560 nan 8.240 nan 0.000 0.527 149 L N 0.229 121.394 121.223 -0.097 0.000 2.012 149 L HA -0.127 4.214 4.340 0.002 0.000 0.210 149 L C 2.438 179.263 176.870 -0.075 0.000 1.073 149 L CA 2.560 57.350 54.840 -0.083 0.000 0.748 149 L CB -0.696 41.301 42.059 -0.103 0.000 0.891 149 L HN 0.966 nan 8.230 nan 0.000 0.431 150 D N -0.814 119.526 120.400 -0.100 0.000 2.149 150 D HA -0.255 4.386 4.640 0.002 0.000 0.198 150 D C 2.188 178.391 176.300 -0.162 0.000 0.990 150 D CA 1.462 55.401 54.000 -0.101 0.000 0.839 150 D CB 0.103 40.839 40.800 -0.107 0.000 0.948 150 D HN 0.414 nan 8.370 nan 0.000 0.460 151 Q N -0.428 119.182 119.800 -0.318 0.000 2.123 151 Q HA -0.045 4.296 4.340 0.002 0.000 0.199 151 Q C 2.480 178.391 176.000 -0.148 0.000 0.966 151 Q CA 0.786 56.212 55.803 -0.628 0.000 0.845 151 Q CB 0.071 28.191 28.738 -1.030 0.000 0.907 151 Q HN 0.448 nan 8.270 nan 0.000 0.439 152 I N 1.294 121.817 120.570 -0.078 0.000 2.226 152 I HA -0.277 3.894 4.170 0.002 0.000 0.245 152 I C 1.759 177.884 176.117 0.013 0.000 1.100 152 I CA 0.742 62.041 61.300 -0.002 0.000 1.374 152 I CB -0.330 37.661 38.000 -0.014 0.000 1.057 152 I HN 0.236 nan 8.210 nan 0.000 0.413 153 N N 0.449 119.178 118.700 0.048 0.000 2.149 153 N HA -0.148 4.593 4.740 0.002 0.000 0.188 153 N C 1.825 177.397 175.510 0.103 0.000 1.019 153 N CA 1.795 54.928 53.050 0.137 0.000 0.857 153 N CB -0.582 38.007 38.487 0.171 0.000 0.997 153 N HN 0.330 nan 8.380 nan 0.000 0.426 154 T N 1.909 116.536 114.554 0.121 0.000 2.777 154 T HA 0.047 4.398 4.350 0.002 0.000 0.266 154 T C 2.162 176.953 174.700 0.152 0.000 1.040 154 T CA 0.490 62.699 62.100 0.182 0.000 1.141 154 T CB -0.149 68.923 68.868 0.339 0.000 0.868 154 T HN 0.130 nan 8.240 nan 0.000 0.444 155 L N 1.468 122.791 121.223 0.166 0.000 2.017 155 L HA -0.069 4.272 4.340 0.002 0.000 0.208 155 L C 2.679 179.501 176.870 -0.081 0.000 1.073 155 L CA 1.151 56.002 54.840 0.019 0.000 0.745 155 L CB -0.767 41.275 42.059 -0.028 0.000 0.894 155 L HN 0.260 nan 8.230 nan 0.000 0.432 156 V N -3.849 115.998 119.914 -0.113 0.000 3.305 156 V HA -0.064 4.057 4.120 0.002 0.000 0.269 156 V C 1.844 177.853 176.094 -0.142 0.000 1.157 156 V CA 1.482 63.673 62.300 -0.183 0.000 1.157 156 V CB -1.096 30.522 31.823 -0.341 0.000 0.772 156 V HN 0.570 nan 8.190 nan 0.000 0.498 157 T N -2.354 112.164 114.554 -0.061 0.000 3.054 157 T HA 0.406 4.757 4.350 0.002 0.000 0.255 157 T C 0.518 175.225 174.700 0.011 0.000 1.035 157 T CA -0.299 61.800 62.100 -0.002 0.000 0.941 157 T CB -0.300 68.604 68.868 0.061 0.000 1.026 157 T HN 0.385 nan 8.240 nan 0.000 0.533 158 L N 3.298 124.522 121.223 0.000 0.000 2.490 158 L HA 0.238 4.579 4.340 0.002 0.000 0.274 158 L C -1.877 174.999 176.870 0.010 0.000 1.201 158 L CA -1.819 53.027 54.840 0.010 0.000 0.869 158 L CB 0.071 42.132 42.059 0.003 0.000 1.123 158 L HN 0.043 nan 8.230 nan 0.000 0.484 159 P HA 0.011 nan 4.420 nan 0.000 0.265 159 P C 0.728 178.038 177.300 0.017 0.000 1.193 159 P CA 0.679 63.789 63.100 0.016 0.000 0.765 159 P CB 0.936 32.645 31.700 0.016 0.000 0.823 160 G N 1.419 110.229 108.800 0.017 0.000 2.234 160 G HA2 -0.209 3.752 3.960 0.002 0.000 0.235 160 G HA3 -0.209 3.752 3.960 0.002 0.000 0.235 160 G C -0.032 174.884 174.900 0.026 0.000 0.997 160 G CA -0.143 44.970 45.100 0.022 0.000 0.623 160 G HN 0.547 nan 8.290 nan 0.000 0.514 161 V N 1.487 121.409 119.914 0.014 0.000 2.488 161 V HA 0.588 4.709 4.120 0.002 0.000 0.277 161 V C 1.434 177.532 176.094 0.006 0.000 1.046 161 V CA 1.027 63.331 62.300 0.007 0.000 0.986 161 V CB 1.392 33.194 31.823 -0.035 0.000 0.989 161 V HN 0.704 nan 8.190 nan 0.000 0.475 162 G N 3.099 111.916 108.800 0.028 0.000 3.228 162 G HA2 0.647 4.608 3.960 0.002 0.000 0.245 162 G HA3 0.647 4.608 3.960 0.002 0.000 0.245 162 G C 0.150 175.059 174.900 0.016 0.000 1.051 162 G CA 0.706 45.820 45.100 0.024 0.000 0.809 162 G HN 1.051 nan 8.290 nan 0.000 0.531 163 A N -0.615 122.223 122.820 0.031 0.000 2.586 163 A HA 0.679 5.001 4.320 0.002 0.000 0.291 163 A C -2.395 175.224 177.584 0.058 0.000 1.062 163 A CA -0.597 51.451 52.037 0.017 0.000 0.666 163 A CB 1.268 20.332 19.000 0.106 0.000 1.281 163 A HN 0.752 nan 8.150 nan 0.000 0.421 164 L N 0.417 121.666 121.223 0.042 0.000 2.406 164 L HA 0.672 5.013 4.340 0.002 0.000 0.272 164 L C -0.363 176.630 176.870 0.205 0.000 0.980 164 L CA -0.254 54.641 54.840 0.091 0.000 0.831 164 L CB 1.651 43.713 42.059 0.004 0.000 1.253 164 L HN 0.689 nan 8.230 nan 0.000 0.406 165 K N 3.707 124.252 120.400 0.243 0.000 2.268 165 K HA 0.313 4.634 4.320 0.002 0.000 0.276 165 K C -0.633 176.058 176.600 0.152 0.000 1.080 165 K CA -0.436 55.957 56.287 0.175 0.000 0.910 165 K CB 0.775 33.215 32.500 -0.100 0.000 1.163 165 K HN 0.688 nan 8.250 nan 0.000 0.465 166 Q N 3.208 123.075 119.800 0.112 0.000 2.571 166 Q HA 0.132 4.474 4.340 0.002 0.000 0.222 166 Q C -1.150 174.870 176.000 0.034 0.000 1.167 166 Q CA -0.060 55.793 55.803 0.085 0.000 0.966 166 Q CB 0.803 29.584 28.738 0.072 0.000 1.274 166 Q HN 0.454 nan 8.270 nan 0.000 0.552 167 T N 2.290 116.846 114.554 0.004 0.000 3.766 167 T HA 0.364 4.715 4.350 0.002 0.000 0.327 167 T C -0.804 173.808 174.700 -0.147 0.000 1.595 167 T CA -0.159 61.797 62.100 -0.239 0.000 1.204 167 T CB -0.165 68.558 68.868 -0.242 0.000 1.245 167 T HN 0.415 nan 8.240 nan 0.000 0.875 168 S N 0.587 116.347 115.700 0.100 0.000 2.540 168 S HA 0.604 5.075 4.470 0.002 0.000 0.275 168 S C 0.999 175.843 174.600 0.406 0.000 1.123 168 S CA -0.586 57.798 58.200 0.308 0.000 0.907 168 S CB 1.526 64.821 63.200 0.158 0.000 1.081 168 S HN 0.460 nan 8.310 nan 0.000 0.476 169 G N 1.540 110.546 108.800 0.343 0.000 3.141 169 G HA2 0.124 4.085 3.960 0.002 0.000 0.218 169 G HA3 0.124 4.085 3.960 0.002 0.000 0.218 169 G C 0.043 175.012 174.900 0.114 0.000 1.170 169 G CA -0.147 45.057 45.100 0.172 0.000 0.769 169 G HN 0.686 nan 8.290 nan 0.000 0.546 170 D N 1.034 121.508 120.400 0.123 0.000 2.402 170 D HA 0.145 4.786 4.640 0.002 0.000 0.235 170 D C 1.406 177.773 176.300 0.112 0.000 1.226 170 D CA -0.332 53.732 54.000 0.107 0.000 0.918 170 D CB 0.533 41.389 40.800 0.093 0.000 1.043 170 D HN 0.067 nan 8.370 nan 0.000 0.506 171 L N 3.619 124.912 121.223 0.116 0.000 2.554 171 L HA -0.076 4.266 4.340 0.002 0.000 0.226 171 L C 1.563 178.529 176.870 0.159 0.000 1.137 171 L CA 0.102 55.008 54.840 0.110 0.000 0.863 171 L CB -0.292 41.817 42.059 0.084 0.000 0.985 171 L HN 0.451 nan 8.230 nan 0.000 0.451 172 Y N 1.248 121.560 120.300 0.020 0.000 2.206 172 Y HA -0.224 4.326 4.550 0.001 0.000 0.292 172 Y C 2.575 178.485 175.900 0.017 0.000 1.123 172 Y CA 1.509 59.618 58.100 0.014 0.000 1.142 172 Y CB -0.377 38.090 38.460 0.011 0.000 1.006 172 Y HN 0.166 nan 8.280 nan 0.000 0.518 173 Q N -0.575 119.205 119.800 -0.034 0.000 2.170 173 Q HA -0.227 4.114 4.340 0.002 0.000 0.203 173 Q C 2.264 178.234 176.000 -0.051 0.000 0.976 173 Q CA 1.797 57.513 55.803 -0.145 0.000 0.858 173 Q CB -0.164 28.528 28.738 -0.077 0.000 0.907 173 Q HN 0.527 nan 8.270 nan 0.000 0.433 174 M N 0.795 120.405 119.600 0.016 0.000 2.080 174 M HA -0.203 4.278 4.480 0.002 0.000 0.260 174 M C 1.887 178.198 176.300 0.019 0.000 1.068 174 M CA 1.729 57.045 55.300 0.026 0.000 1.109 174 M CB -0.263 32.364 32.600 0.044 0.000 1.342 174 M HN 0.162 nan 8.290 nan 0.000 0.405 175 E N -0.211 120.011 120.200 0.037 0.000 2.072 175 E HA -0.229 4.122 4.350 0.002 0.000 0.191 175 E C 1.937 178.542 176.600 0.009 0.000 0.985 175 E CA 1.606 58.031 56.400 0.042 0.000 0.801 175 E CB -0.241 29.518 29.700 0.098 0.000 0.750 175 E HN 0.726 nan 8.360 nan 0.000 0.452 176 Q N -0.021 119.750 119.800 -0.047 0.000 2.124 176 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 176 Q C 2.432 178.405 176.000 -0.045 0.000 0.977 176 Q CA 1.344 57.092 55.803 -0.093 0.000 0.850 176 Q CB -0.044 28.550 28.738 -0.240 0.000 0.901 176 Q HN 0.357 nan 8.270 nan 0.000 0.429 177 I N 0.184 120.750 120.570 -0.007 0.000 2.252 177 I HA -0.252 3.919 4.170 0.002 0.000 0.245 177 I C 2.501 178.682 176.117 0.106 0.000 1.102 177 I CA 0.839 62.191 61.300 0.086 0.000 1.385 177 I CB -0.111 37.929 38.000 0.066 0.000 1.064 177 I HN 0.089 nan 8.210 nan 0.000 0.414 178 R N 1.571 122.097 120.500 0.043 0.000 2.081 178 R HA -0.182 4.159 4.340 0.002 0.000 0.235 178 R C 2.290 178.593 176.300 0.005 0.000 1.131 178 R CA 1.674 57.792 56.100 0.031 0.000 0.960 178 R CB -0.580 29.726 30.300 0.010 0.000 0.856 178 R HN 0.189 nan 8.270 nan 0.000 0.436 179 R N 0.025 120.516 120.500 -0.015 0.000 2.081 179 R HA -0.086 4.255 4.340 0.002 0.000 0.235 179 R C 1.800 178.043 176.300 -0.094 0.000 1.131 179 R CA 1.678 57.755 56.100 -0.038 0.000 0.960 179 R CB -0.151 30.133 30.300 -0.028 0.000 0.856 179 R HN 0.196 nan 8.270 nan 0.000 0.436 180 E N -0.052 120.053 120.200 -0.157 0.000 2.152 180 E HA -0.081 4.270 4.350 0.002 0.000 0.192 180 E C -0.100 176.124 176.600 -0.626 0.000 0.983 180 E CA 1.057 57.226 56.400 -0.385 0.000 0.818 180 E CB 0.193 29.610 29.700 -0.472 0.000 0.758 180 E HN 0.527 nan 8.360 nan 0.000 0.467 181 H N -0.278 118.779 119.070 -0.021 0.000 2.423 181 H HA 0.154 4.711 4.556 0.001 0.000 0.237 181 H C -1.738 173.576 175.328 -0.023 0.000 1.391 181 H CA -1.445 54.590 56.048 -0.020 0.000 1.453 181 H CB 1.128 30.876 29.762 -0.022 0.000 1.484 181 H HN -0.000 nan 8.280 nan 0.000 0.505 182 P HA -0.189 nan 4.420 nan 0.000 0.218 182 P C 0.289 177.601 177.300 0.020 0.000 1.146 182 P CA 1.293 64.403 63.100 0.016 0.000 0.813 182 P CB 0.653 32.351 31.700 -0.002 0.000 0.778 183 D N -0.977 119.444 120.400 0.034 0.000 2.369 183 D HA 0.074 4.715 4.640 0.002 0.000 0.211 183 D C 0.896 177.199 176.300 0.005 0.000 1.077 183 D CA -0.290 53.720 54.000 0.016 0.000 0.842 183 D CB 0.097 40.908 40.800 0.018 0.000 0.947 183 D HN 0.146 nan 8.370 nan 0.000 0.509 184 L N 1.840 123.075 121.223 0.020 0.000 2.490 184 L HA 0.003 4.344 4.340 0.002 0.000 0.274 184 L C -0.234 176.587 176.870 -0.082 0.000 1.201 184 L CA 0.066 54.890 54.840 -0.027 0.000 0.869 184 L CB 0.937 42.981 42.059 -0.024 0.000 1.123 184 L HN -0.301 nan 8.230 nan 0.000 0.484 185 V N 6.862 126.696 119.914 -0.133 0.000 2.427 185 V HA 0.169 4.290 4.120 0.002 0.000 0.268 185 V C -0.048 175.837 176.094 -0.348 0.000 1.046 185 V CA -0.240 61.905 62.300 -0.259 0.000 0.970 185 V CB 0.790 32.440 31.823 -0.288 0.000 1.001 185 V HN 0.585 nan 8.190 nan 0.000 0.476 186 L N 7.890 128.911 121.223 -0.335 0.000 2.345 186 L HA 0.530 4.871 4.340 0.002 0.000 0.274 186 L C -0.939 175.809 176.870 -0.203 0.000 0.999 186 L CA -0.289 54.419 54.840 -0.221 0.000 0.849 186 L CB 1.016 43.018 42.059 -0.096 0.000 1.220 186 L HN 0.500 nan 8.230 nan 0.000 0.422 187 Y N 2.948 123.252 120.300 0.006 0.000 2.336 187 Y HA 0.315 4.866 4.550 0.001 0.000 0.335 187 Y C 0.789 176.694 175.900 0.009 0.000 1.046 187 Y CA -0.302 57.805 58.100 0.012 0.000 1.198 187 Y CB 0.607 39.048 38.460 -0.032 0.000 1.182 187 Y HN 0.653 nan 8.280 nan 0.000 0.502 188 N N 1.355 120.182 118.700 0.211 0.000 2.497 188 N HA 0.193 4.934 4.740 0.002 0.000 0.268 188 N C 0.912 176.511 175.510 0.147 0.000 1.171 188 N CA 0.435 53.582 53.050 0.162 0.000 0.948 188 N CB 0.866 39.453 38.487 0.167 0.000 1.069 188 N HN 0.877 nan 8.380 nan 0.000 0.460 189 G N 1.964 110.786 108.800 0.037 0.000 2.833 189 G HA2 -0.014 3.947 3.960 0.002 0.000 0.210 189 G HA3 -0.014 3.947 3.960 0.002 0.000 0.210 189 G C -0.490 174.300 174.900 -0.184 0.000 1.139 189 G CA 0.092 45.109 45.100 -0.139 0.000 0.771 189 G HN 0.527 nan 8.290 nan 0.000 0.535 190 Y N 2.215 122.566 120.300 0.086 0.000 2.454 190 Y HA 0.282 4.838 4.550 0.011 0.000 0.345 190 Y C 0.722 176.706 175.900 0.141 0.000 0.970 190 Y CA -1.692 56.459 58.100 0.085 0.000 1.204 190 Y CB 1.295 39.806 38.460 0.085 0.000 1.122 190 Y HN 0.012 nan 8.280 nan 0.000 0.514 191 D N 0.949 121.505 120.400 0.259 0.000 2.158 191 D HA -0.223 4.418 4.640 0.002 0.000 0.197 191 D C 1.734 178.250 176.300 0.360 0.000 0.995 191 D CA 1.495 55.647 54.000 0.254 0.000 0.846 191 D CB 0.056 40.940 40.800 0.139 0.000 0.941 191 D HN 0.697 nan 8.370 nan 0.000 0.456 192 E N 1.092 121.458 120.200 0.276 0.000 2.472 192 E HA -0.130 4.221 4.350 0.002 0.000 0.200 192 E C 1.681 178.397 176.600 0.194 0.000 1.046 192 E CA 0.519 57.041 56.400 0.203 0.000 0.871 192 E CB -0.394 29.375 29.700 0.115 0.000 0.806 192 E HN 0.547 nan 8.360 nan 0.000 0.533 193 I N -4.438 116.282 120.570 0.250 0.000 3.966 193 I HA 0.287 4.458 4.170 0.002 0.000 0.324 193 I C 1.327 177.596 176.117 0.253 0.000 1.517 193 I CA -0.754 60.668 61.300 0.203 0.000 1.117 193 I CB -0.253 37.835 38.000 0.148 0.000 1.190 193 I HN -0.250 nan 8.210 nan 0.000 0.466 194 F N 3.216 123.276 119.950 0.183 0.000 2.063 194 F HA -0.334 4.191 4.527 -0.002 0.000 0.298 194 F C 2.525 178.404 175.800 0.132 0.000 1.105 194 F CA 2.691 60.803 58.000 0.187 0.000 1.215 194 F CB -0.181 39.002 39.000 0.304 0.000 0.972 194 F HN 0.236 nan 8.300 nan 0.000 0.483 195 A N -0.855 122.097 122.820 0.220 0.000 1.883 195 A HA -0.215 4.107 4.320 0.002 0.000 0.217 195 A C 2.359 179.930 177.584 -0.023 0.000 1.186 195 A CA 2.260 54.328 52.037 0.053 0.000 0.624 195 A CB -1.346 17.716 19.000 0.104 0.000 0.822 195 A HN 0.459 nan 8.150 nan 0.000 0.444 196 S N -0.690 115.025 115.700 0.025 0.000 2.402 196 S HA -0.010 4.461 4.470 0.002 0.000 0.229 196 S C 1.998 176.593 174.600 -0.009 0.000 1.021 196 S CA 0.958 59.167 58.200 0.014 0.000 0.974 196 S CB -0.460 62.764 63.200 0.041 0.000 0.800 196 S HN 0.780 nan 8.310 nan 0.000 0.484 197 G N 1.593 110.380 108.800 -0.022 0.000 2.402 197 G HA2 -0.079 3.882 3.960 0.002 0.000 0.216 197 G HA3 -0.079 3.882 3.960 0.002 0.000 0.216 197 G C 1.318 176.149 174.900 -0.114 0.000 1.162 197 G CA 0.375 45.452 45.100 -0.038 0.000 0.777 197 G HN 0.418 nan 8.290 nan 0.000 0.539 198 L N -0.325 120.755 121.223 -0.237 0.000 2.046 198 L HA -0.046 4.295 4.340 0.002 0.000 0.208 198 L C 2.709 179.511 176.870 -0.113 0.000 1.077 198 L CA 0.564 55.264 54.840 -0.233 0.000 0.747 198 L CB -0.444 41.412 42.059 -0.339 0.000 0.896 198 L HN 0.212 nan 8.230 nan 0.000 0.432 199 L N 0.290 121.464 121.223 -0.081 0.000 2.083 199 L HA -0.155 4.186 4.340 0.002 0.000 0.209 199 L C 2.533 179.390 176.870 -0.021 0.000 1.083 199 L CA 1.957 56.773 54.840 -0.039 0.000 0.752 199 L CB -0.615 41.431 42.059 -0.021 0.000 0.899 199 L HN 0.155 nan 8.230 nan 0.000 0.433 200 A N -1.727 121.084 122.820 -0.015 0.000 2.119 200 A HA 0.334 4.655 4.320 0.002 0.000 0.217 200 A C 1.847 179.433 177.584 0.002 0.000 1.153 200 A CA 1.128 53.170 52.037 0.009 0.000 0.692 200 A CB -0.497 18.521 19.000 0.029 0.000 0.799 200 A HN 0.695 nan 8.150 nan 0.000 0.458 201 G N -2.916 105.871 108.800 -0.022 0.000 2.935 201 G HA2 0.306 4.267 3.960 0.002 0.000 0.213 201 G HA3 0.306 4.267 3.960 0.002 0.000 0.213 201 G C 0.395 175.271 174.900 -0.040 0.000 0.984 201 G CA 0.058 45.145 45.100 -0.022 0.000 0.790 201 G HN 1.215 nan 8.290 nan 0.000 0.538 202 A N 1.057 123.843 122.820 -0.057 0.000 2.425 202 A HA 0.514 4.835 4.320 0.002 0.000 0.242 202 A C 0.857 178.386 177.584 -0.092 0.000 1.077 202 A CA 1.047 53.042 52.037 -0.070 0.000 0.781 202 A CB 0.265 19.219 19.000 -0.075 0.000 1.020 202 A HN 0.709 nan 8.150 nan 0.000 0.494 203 D N -0.358 119.989 120.400 -0.088 0.000 2.571 203 D HA 0.455 5.096 4.640 0.002 0.000 0.239 203 D C 0.294 176.580 176.300 -0.023 0.000 1.267 203 D CA 0.519 54.477 54.000 -0.069 0.000 0.823 203 D CB -0.024 40.736 40.800 -0.068 0.000 1.056 203 D HN 0.933 nan 8.370 nan 0.000 0.494 204 G N -1.731 107.082 108.800 0.023 0.000 2.325 204 G HA2 0.577 4.538 3.960 0.002 0.000 0.295 204 G HA3 0.577 4.538 3.960 0.002 0.000 0.295 204 G C -1.075 174.077 174.900 0.419 0.000 1.274 204 G CA -0.323 44.917 45.100 0.233 0.000 0.857 204 G HN 0.627 nan 8.290 nan 0.000 0.499 205 G N -1.284 107.896 108.800 0.633 0.000 2.601 205 G HA2 0.631 4.592 3.960 0.002 0.000 0.291 205 G HA3 0.631 4.592 3.960 0.002 0.000 0.291 205 G C -1.823 173.272 174.900 0.324 0.000 1.456 205 G CA -0.579 44.881 45.100 0.599 0.000 0.804 205 G HN 0.844 nan 8.290 nan 0.000 0.499 206 I N 0.645 121.159 120.570 -0.093 0.000 2.478 206 I HA 0.686 4.857 4.170 0.002 0.000 0.287 206 I C 0.258 175.847 176.117 -0.880 0.000 1.042 206 I CA -0.611 60.349 61.300 -0.566 0.000 1.067 206 I CB 2.338 39.827 38.000 -0.852 0.000 1.233 206 I HN 0.829 nan 8.210 nan 0.000 0.431 207 G N 2.085 109.928 108.800 -1.595 0.000 2.718 207 G HA2 0.365 4.326 3.960 0.002 0.000 0.295 207 G HA3 0.365 4.326 3.960 0.002 0.000 0.295 207 G C 0.323 174.641 174.900 -0.970 0.000 1.421 207 G CA -0.045 44.255 45.100 -1.334 0.000 0.902 207 G HN 0.592 nan 8.290 nan 0.000 0.501 208 S N -0.768 114.657 115.700 -0.458 0.000 2.406 208 S HA -0.146 4.325 4.470 0.002 0.000 0.228 208 S C 2.231 176.765 174.600 -0.112 0.000 1.020 208 S CA 2.195 60.266 58.200 -0.215 0.000 0.965 208 S CB -0.576 62.619 63.200 -0.008 0.000 0.798 208 S HN 1.250 nan 8.310 nan 0.000 0.488 209 T N -1.874 112.638 114.554 -0.070 0.000 3.113 209 T HA 0.052 4.403 4.350 0.002 0.000 0.263 209 T C 1.328 176.149 174.700 0.202 0.000 1.143 209 T CA 0.263 62.421 62.100 0.096 0.000 1.090 209 T CB -0.723 68.251 68.868 0.178 0.000 0.922 209 T HN 0.381 nan 8.240 nan 0.000 0.521 210 Y N 2.437 122.636 120.300 -0.168 0.000 2.403 210 Y HA 0.082 4.630 4.550 -0.002 0.000 0.291 210 Y C 2.362 178.237 175.900 -0.041 0.000 1.143 210 Y CA -0.578 57.434 58.100 -0.146 0.000 1.257 210 Y CB -1.128 37.189 38.460 -0.237 0.000 0.984 210 Y HN 0.363 nan 8.280 nan 0.000 0.550 211 N N 0.701 119.488 118.700 0.145 0.000 2.289 211 N HA -0.135 4.606 4.740 0.002 0.000 0.184 211 N C 1.655 177.336 175.510 0.286 0.000 1.016 211 N CA 1.895 55.051 53.050 0.176 0.000 0.872 211 N CB -0.119 38.437 38.487 0.114 0.000 0.973 211 N HN 0.566 nan 8.380 nan 0.000 0.433 212 I N -2.734 117.962 120.570 0.209 0.000 4.181 212 I HA 0.242 4.414 4.170 0.002 0.000 0.331 212 I C 1.089 177.232 176.117 0.042 0.000 1.312 212 I CA 0.133 61.590 61.300 0.262 0.000 1.146 212 I CB 0.272 38.386 38.000 0.190 0.000 1.074 212 I HN -0.104 nan 8.210 nan 0.000 0.402 213 M N -0.412 119.034 119.600 -0.256 0.000 4.307 213 M HA 0.532 5.013 4.480 0.002 0.000 0.538 213 M C 0.837 176.607 176.300 -0.883 0.000 1.979 213 M CA -0.107 54.555 55.300 -1.064 0.000 0.596 213 M CB 0.035 32.175 32.600 -0.766 0.000 1.471 213 M HN -0.046 nan 8.290 nan 0.000 0.585 214 G N 1.796 110.366 108.800 -0.383 0.000 2.469 214 G HA2 -0.251 3.710 3.960 0.002 0.000 0.220 214 G HA3 -0.251 3.710 3.960 0.002 0.000 0.220 214 G C 0.907 175.662 174.900 -0.242 0.000 1.136 214 G CA 1.581 46.569 45.100 -0.187 0.000 0.759 214 G HN 0.958 nan 8.290 nan 0.000 0.562 215 W N 0.853 122.105 121.300 -0.079 0.000 2.392 215 W HA 0.100 4.764 4.660 0.006 0.000 0.279 215 W C 2.289 178.730 176.519 -0.129 0.000 1.225 215 W CA 0.550 57.839 57.345 -0.095 0.000 1.233 215 W CB -0.271 29.138 29.460 -0.086 0.000 1.122 215 W HN 0.043 nan 8.180 nan 0.000 0.561 216 R N -0.459 119.539 120.500 -0.836 0.000 2.092 216 R HA -0.135 4.206 4.340 0.002 0.000 0.231 216 R C 2.053 178.021 176.300 -0.553 0.000 1.119 216 R CA 1.827 57.551 56.100 -0.626 0.000 0.970 216 R CB -0.922 28.875 30.300 -0.839 0.000 0.864 216 R HN 0.280 nan 8.270 nan 0.000 0.440 217 Y N 0.981 120.967 120.300 -0.523 0.000 2.263 217 Y HA -0.129 4.420 4.550 -0.002 0.000 0.292 217 Y C 2.615 178.337 175.900 -0.296 0.000 1.130 217 Y CA 0.902 58.605 58.100 -0.661 0.000 1.179 217 Y CB -0.156 37.490 38.460 -1.356 0.000 0.998 217 Y HN -0.022 nan 8.280 nan 0.000 0.532 218 Q N -0.371 119.375 119.800 -0.091 0.000 2.170 218 Q HA -0.116 4.225 4.340 0.002 0.000 0.203 218 Q C 2.540 178.574 176.000 0.057 0.000 0.976 218 Q CA 1.373 57.191 55.803 0.025 0.000 0.858 218 Q CB -0.773 27.988 28.738 0.038 0.000 0.907 218 Q HN 0.619 nan 8.270 nan 0.000 0.433 219 G N 0.686 109.499 108.800 0.021 0.000 2.408 219 G HA2 -0.165 3.797 3.960 0.002 0.000 0.217 219 G HA3 -0.165 3.797 3.960 0.002 0.000 0.217 219 G C 1.550 176.480 174.900 0.049 0.000 1.150 219 G CA 0.280 45.402 45.100 0.036 0.000 0.776 219 G HN 0.268 nan 8.290 nan 0.000 0.542 220 I N 0.336 120.947 120.570 0.068 0.000 2.252 220 I HA -0.132 4.039 4.170 0.002 0.000 0.245 220 I C 2.744 178.960 176.117 0.164 0.000 1.102 220 I CA 0.366 61.751 61.300 0.141 0.000 1.385 220 I CB -0.228 37.940 38.000 0.280 0.000 1.064 220 I HN 0.009 nan 8.210 nan 0.000 0.414 221 V N 1.147 121.197 119.914 0.227 0.000 2.287 221 V HA -0.340 3.781 4.120 0.002 0.000 0.248 221 V C 2.552 178.696 176.094 0.083 0.000 1.053 221 V CA 2.119 64.511 62.300 0.153 0.000 1.027 221 V CB -0.667 31.265 31.823 0.182 0.000 0.646 221 V HN 0.419 nan 8.190 nan 0.000 0.447 222 K N -0.026 120.421 120.400 0.078 0.000 2.057 222 K HA -0.151 4.171 4.320 0.002 0.000 0.207 222 K C 2.196 178.820 176.600 0.040 0.000 1.049 222 K CA 1.450 57.768 56.287 0.052 0.000 0.931 222 K CB -0.322 32.207 32.500 0.048 0.000 0.714 222 K HN 0.424 nan 8.250 nan 0.000 0.440 223 A N 1.326 124.172 122.820 0.043 0.000 1.902 223 A HA -0.132 4.189 4.320 0.002 0.000 0.217 223 A C 2.101 179.701 177.584 0.025 0.000 1.181 223 A CA 1.287 53.343 52.037 0.031 0.000 0.623 223 A CB -0.611 18.408 19.000 0.031 0.000 0.818 223 A HN 0.320 nan 8.150 nan 0.000 0.443 224 L N -0.927 120.313 121.223 0.028 0.000 2.093 224 L HA -0.184 4.157 4.340 0.002 0.000 0.208 224 L C 2.572 179.448 176.870 0.010 0.000 1.085 224 L CA 1.586 56.434 54.840 0.014 0.000 0.755 224 L CB -0.428 41.633 42.059 0.002 0.000 0.904 224 L HN 0.379 nan 8.230 nan 0.000 0.435 225 K N 0.155 120.565 120.400 0.016 0.000 2.097 225 K HA -0.171 4.151 4.320 0.002 0.000 0.206 225 K C 1.694 178.301 176.600 0.012 0.000 1.049 225 K CA 1.309 57.603 56.287 0.013 0.000 0.933 225 K CB -0.015 32.496 32.500 0.019 0.000 0.717 225 K HN 0.397 nan 8.250 nan 0.000 0.442 226 E N -0.618 119.590 120.200 0.014 0.000 2.489 226 E HA 0.021 4.372 4.350 0.002 0.000 0.193 226 E C 0.707 177.312 176.600 0.010 0.000 1.057 226 E CA 0.314 56.721 56.400 0.012 0.000 0.866 226 E CB 0.430 30.138 29.700 0.014 0.000 0.916 226 E HN 0.468 nan 8.360 nan 0.000 0.500 227 G N 2.712 111.517 108.800 0.009 0.000 2.143 227 G HA2 -0.260 3.701 3.960 0.002 0.000 0.248 227 G HA3 -0.260 3.701 3.960 0.002 0.000 0.248 227 G C 0.002 174.907 174.900 0.008 0.000 0.991 227 G CA 0.338 45.443 45.100 0.007 0.000 0.689 227 G HN 0.289 nan 8.290 nan 0.000 0.522 228 D N 1.020 121.426 120.400 0.011 0.000 2.631 228 D HA 0.316 4.957 4.640 0.002 0.000 0.227 228 D C 2.007 178.314 176.300 0.012 0.000 1.146 228 D CA -0.805 53.202 54.000 0.011 0.000 1.009 228 D CB -0.392 40.416 40.800 0.013 0.000 1.057 228 D HN 0.154 nan 8.370 nan 0.000 0.509 229 I N 1.170 121.746 120.570 0.010 0.000 2.194 229 I HA -0.282 3.889 4.170 0.002 0.000 0.246 229 I C 2.199 178.323 176.117 0.011 0.000 1.093 229 I CA 1.132 62.439 61.300 0.010 0.000 1.355 229 I CB -0.774 37.230 38.000 0.008 0.000 1.046 229 I HN 0.486 nan 8.210 nan 0.000 0.413 230 Q N 0.381 120.186 119.800 0.009 0.000 2.061 230 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 230 Q C 2.182 178.188 176.000 0.009 0.000 0.984 230 Q CA 2.465 58.273 55.803 0.008 0.000 0.846 230 Q CB 0.049 28.791 28.738 0.007 0.000 0.902 230 Q HN 0.453 nan 8.270 nan 0.000 0.421 231 T N 0.345 114.906 114.554 0.010 0.000 2.821 231 T HA -0.105 4.246 4.350 0.002 0.000 0.267 231 T C 1.696 176.402 174.700 0.011 0.000 1.046 231 T CA 1.066 63.173 62.100 0.010 0.000 1.139 231 T CB -0.283 68.594 68.868 0.014 0.000 0.871 231 T HN 0.444 nan 8.240 nan 0.000 0.454 232 A N 1.421 124.251 122.820 0.017 0.000 1.877 232 A HA -0.172 4.149 4.320 0.002 0.000 0.216 232 A C 2.275 179.873 177.584 0.022 0.000 1.186 232 A CA 1.522 53.575 52.037 0.027 0.000 0.620 232 A CB -0.618 18.402 19.000 0.033 0.000 0.822 232 A HN 0.537 nan 8.150 nan 0.000 0.443 233 Q N -0.438 119.372 119.800 0.017 0.000 2.079 233 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 233 Q C 2.100 178.103 176.000 0.005 0.000 0.974 233 Q CA 1.600 57.412 55.803 0.015 0.000 0.840 233 Q CB -0.179 28.567 28.738 0.013 0.000 0.898 233 Q HN 0.642 nan 8.270 nan 0.000 0.430 234 K N 0.535 120.935 120.400 0.000 0.000 2.026 234 K HA -0.111 4.210 4.320 0.002 0.000 0.208 234 K C 2.097 178.683 176.600 -0.024 0.000 1.048 234 K CA 1.005 57.288 56.287 -0.007 0.000 0.929 234 K CB -0.112 32.387 32.500 -0.002 0.000 0.713 234 K HN 0.155 nan 8.250 nan 0.000 0.439 235 L N 0.776 121.977 121.223 -0.036 0.000 2.046 235 L HA -0.223 4.118 4.340 0.002 0.000 0.208 235 L C 2.724 179.521 176.870 -0.122 0.000 1.077 235 L CA 1.085 55.871 54.840 -0.090 0.000 0.747 235 L CB -0.337 41.659 42.059 -0.106 0.000 0.896 235 L HN 0.197 nan 8.230 nan 0.000 0.432 236 Q N -0.092 119.674 119.800 -0.057 0.000 2.084 236 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 236 Q C 2.084 178.070 176.000 -0.024 0.000 0.978 236 Q CA 2.321 58.108 55.803 -0.026 0.000 0.844 236 Q CB -0.341 28.427 28.738 0.050 0.000 0.898 236 Q HN 0.332 nan 8.270 nan 0.000 0.426 237 T N 1.019 115.564 114.554 -0.016 0.000 2.720 237 T HA -0.130 4.221 4.350 0.002 0.000 0.268 237 T C 1.349 176.035 174.700 -0.023 0.000 1.037 237 T CA 1.424 63.519 62.100 -0.009 0.000 1.144 237 T CB -0.178 68.687 68.868 -0.004 0.000 0.864 237 T HN 0.302 nan 8.240 nan 0.000 0.444 238 E N 0.488 120.660 120.200 -0.046 0.000 2.106 238 E HA -0.047 4.304 4.350 0.002 0.000 0.192 238 E C 2.542 179.097 176.600 -0.075 0.000 0.984 238 E CA 0.516 56.884 56.400 -0.053 0.000 0.806 238 E CB -0.649 29.016 29.700 -0.060 0.000 0.750 238 E HN 0.496 nan 8.360 nan 0.000 0.458 239 C N 0.979 120.203 119.300 -0.127 0.000 2.429 239 C HA -0.077 4.384 4.460 0.002 0.000 0.277 239 C C 2.388 177.371 174.990 -0.011 0.000 1.262 239 C CA 0.615 59.554 59.018 -0.131 0.000 1.733 239 C CB -1.268 26.325 27.740 -0.246 0.000 2.010 239 C HN 0.516 nan 8.230 nan 0.000 0.483 240 N N 0.274 118.977 118.700 0.005 0.000 2.244 240 N HA -0.115 4.627 4.740 0.002 0.000 0.183 240 N C 1.713 177.231 175.510 0.014 0.000 1.016 240 N CA 0.810 53.878 53.050 0.029 0.000 0.866 240 N CB -0.102 38.403 38.487 0.031 0.000 0.980 240 N HN 0.594 nan 8.380 nan 0.000 0.430 241 K N 0.668 121.069 120.400 0.002 0.000 2.097 241 K HA -0.069 4.252 4.320 0.002 0.000 0.206 241 K C 1.983 178.585 176.600 0.004 0.000 1.049 241 K CA 0.833 57.122 56.287 0.003 0.000 0.933 241 K CB -0.007 32.494 32.500 0.001 0.000 0.717 241 K HN 0.005 nan 8.250 nan 0.000 0.442 242 V N 1.618 121.535 119.914 0.005 0.000 2.358 242 V HA -0.214 3.907 4.120 0.002 0.000 0.246 242 V C 2.125 178.229 176.094 0.016 0.000 1.047 242 V CA 1.511 63.818 62.300 0.012 0.000 1.035 242 V CB -0.319 31.511 31.823 0.012 0.000 0.658 242 V HN 0.266 nan 8.190 nan 0.000 0.452 243 I N 0.143 120.730 120.570 0.029 0.000 2.286 243 I HA -0.243 3.928 4.170 0.002 0.000 0.248 243 I C 2.270 178.388 176.117 0.002 0.000 1.115 243 I CA 1.513 62.833 61.300 0.033 0.000 1.392 243 I CB -0.515 37.524 38.000 0.064 0.000 1.065 243 I HN 0.316 nan 8.210 nan 0.000 0.418 244 D N 0.771 121.170 120.400 -0.003 0.000 2.116 244 D HA -0.217 4.424 4.640 0.002 0.000 0.193 244 D C 1.970 178.241 176.300 -0.049 0.000 0.998 244 D CA 1.289 55.277 54.000 -0.019 0.000 0.836 244 D CB -0.352 40.442 40.800 -0.010 0.000 0.951 244 D HN 0.186 nan 8.370 nan 0.000 0.449 245 L N 0.379 121.573 121.223 -0.049 0.000 2.027 245 L HA -0.075 4.266 4.340 0.002 0.000 0.206 245 L C 2.126 178.914 176.870 -0.137 0.000 1.074 245 L CA 1.399 56.183 54.840 -0.093 0.000 0.745 245 L CB -0.550 41.481 42.059 -0.047 0.000 0.898 245 L HN 0.041 nan 8.230 nan 0.000 0.433 246 L N -0.923 120.256 121.223 -0.074 0.000 2.131 246 L HA -0.232 4.109 4.340 0.002 0.000 0.210 246 L C 2.516 179.326 176.870 -0.101 0.000 1.092 246 L CA 1.344 56.142 54.840 -0.072 0.000 0.759 246 L CB -0.479 41.571 42.059 -0.015 0.000 0.903 246 L HN 0.307 nan 8.230 nan 0.000 0.435 247 I N -0.359 120.159 120.570 -0.087 0.000 2.315 247 I HA -0.270 3.901 4.170 0.002 0.000 0.248 247 I C 2.486 178.531 176.117 -0.121 0.000 1.117 247 I CA 1.261 62.511 61.300 -0.084 0.000 1.404 247 I CB -0.191 37.777 38.000 -0.053 0.000 1.071 247 I HN 0.207 nan 8.210 nan 0.000 0.419 248 K N 0.268 120.559 120.400 -0.182 0.000 2.057 248 K HA -0.161 4.160 4.320 0.002 0.000 0.207 248 K C 2.124 178.473 176.600 -0.418 0.000 1.049 248 K CA 2.063 58.186 56.287 -0.274 0.000 0.931 248 K CB -0.320 31.953 32.500 -0.378 0.000 0.714 248 K HN 0.462 nan 8.250 nan 0.000 0.440 249 T N -2.271 111.993 114.554 -0.484 0.000 2.985 249 T HA 0.133 4.484 4.350 0.002 0.000 0.266 249 T C 0.816 175.456 174.700 -0.100 0.000 1.076 249 T CA 0.431 62.318 62.100 -0.355 0.000 1.135 249 T CB 0.154 68.876 68.868 -0.245 0.000 0.890 249 T HN 0.300 nan 8.240 nan 0.000 0.480 250 G N -0.098 108.638 108.800 -0.107 0.000 3.226 250 G HA2 0.043 4.004 3.960 0.002 0.000 0.685 250 G HA3 0.043 4.004 3.960 0.002 0.000 0.685 250 G C 0.138 174.961 174.900 -0.128 0.000 1.207 250 G CA -0.481 44.566 45.100 -0.089 0.000 0.877 250 G HN 0.214 nan 8.290 nan 0.000 0.585 251 V N 3.048 122.840 119.914 -0.203 0.000 2.244 251 V HA -0.064 4.057 4.120 0.002 0.000 0.244 251 V C 2.662 178.748 176.094 -0.014 0.000 1.042 251 V CA 2.602 64.816 62.300 -0.143 0.000 1.006 251 V CB -0.820 30.897 31.823 -0.176 0.000 0.641 251 V HN 0.695 nan 8.190 nan 0.000 0.446 252 F N 1.618 121.483 119.950 -0.142 0.000 2.102 252 F HA -0.125 4.406 4.527 0.006 0.000 0.298 252 F C 2.650 178.356 175.800 -0.157 0.000 1.105 252 F CA 1.612 59.506 58.000 -0.178 0.000 1.239 252 F CB -1.398 37.421 39.000 -0.301 0.000 0.991 252 F HN 0.229 nan 8.300 nan 0.000 0.474 253 R N 0.285 120.776 120.500 -0.014 0.000 2.096 253 R HA -0.021 4.320 4.340 0.002 0.000 0.235 253 R C 2.444 178.754 176.300 0.017 0.000 1.127 253 R CA 1.478 57.569 56.100 -0.015 0.000 0.968 253 R CB -1.587 28.696 30.300 -0.030 0.000 0.861 253 R HN 0.262 nan 8.270 nan 0.000 0.440 254 G N 1.871 110.679 108.800 0.014 0.000 2.421 254 G HA2 -0.180 3.781 3.960 0.002 0.000 0.216 254 G HA3 -0.180 3.781 3.960 0.002 0.000 0.216 254 G C 1.544 176.479 174.900 0.058 0.000 1.171 254 G CA 0.748 45.868 45.100 0.034 0.000 0.775 254 G HN 0.177 nan 8.290 nan 0.000 0.543 255 L N 0.036 121.296 121.223 0.062 0.000 2.042 255 L HA -0.086 4.255 4.340 0.002 0.000 0.210 255 L C 2.968 179.868 176.870 0.049 0.000 1.076 255 L CA 1.428 56.309 54.840 0.069 0.000 0.749 255 L CB -0.276 41.830 42.059 0.078 0.000 0.893 255 L HN 0.174 nan 8.230 nan 0.000 0.432 256 K N -0.848 119.569 120.400 0.028 0.000 2.147 256 K HA -0.116 4.205 4.320 0.002 0.000 0.205 256 K C 2.059 178.664 176.600 0.008 0.000 1.049 256 K CA 1.633 57.918 56.287 -0.002 0.000 0.936 256 K CB -0.234 32.253 32.500 -0.022 0.000 0.722 256 K HN 0.283 nan 8.250 nan 0.000 0.446 257 T N 0.919 115.488 114.554 0.025 0.000 2.777 257 T HA -0.087 4.264 4.350 0.002 0.000 0.266 257 T C 2.006 176.776 174.700 0.116 0.000 1.040 257 T CA 0.982 63.097 62.100 0.024 0.000 1.141 257 T CB -0.103 68.808 68.868 0.073 0.000 0.868 257 T HN -0.060 nan 8.240 nan 0.000 0.444 258 V N 1.558 121.569 119.914 0.161 0.000 2.343 258 V HA -0.114 4.007 4.120 0.002 0.000 0.247 258 V C 2.451 178.621 176.094 0.128 0.000 1.051 258 V CA 1.482 63.907 62.300 0.208 0.000 1.036 258 V CB -0.626 31.288 31.823 0.152 0.000 0.654 258 V HN 0.433 nan 8.190 nan 0.000 0.451 259 L N -0.629 120.617 121.223 0.039 0.000 2.131 259 L HA -0.196 4.146 4.340 0.002 0.000 0.210 259 L C 2.551 179.373 176.870 -0.080 0.000 1.092 259 L CA 1.699 56.492 54.840 -0.078 0.000 0.759 259 L CB -0.788 41.210 42.059 -0.102 0.000 0.903 259 L HN 0.504 nan 8.230 nan 0.000 0.435 260 H N -0.584 118.402 119.070 -0.139 0.000 2.357 260 H HA -0.199 4.357 4.556 0.001 0.000 0.301 260 H C 1.911 177.139 175.328 -0.166 0.000 1.082 260 H CA 1.770 57.697 56.048 -0.201 0.000 1.342 260 H CB 0.093 29.668 29.762 -0.311 0.000 1.389 260 H HN 0.269 nan 8.280 nan 0.000 0.511 261 Y N 0.176 120.412 120.300 -0.107 0.000 2.616 261 Y HA -0.026 4.524 4.550 0.001 0.000 0.296 261 Y C 2.233 178.057 175.900 -0.126 0.000 1.154 261 Y CA 0.597 58.615 58.100 -0.137 0.000 1.325 261 Y CB -0.050 38.401 38.460 -0.015 0.000 1.007 261 Y HN 0.230 nan 8.280 nan 0.000 0.542 262 M N -0.698 118.897 119.600 -0.008 0.000 2.428 262 M HA 0.057 4.538 4.480 0.002 0.000 0.239 262 M C -0.311 175.902 176.300 -0.145 0.000 1.121 262 M CA 0.400 55.658 55.300 -0.069 0.000 1.019 262 M CB 0.376 32.884 32.600 -0.153 0.000 1.485 262 M HN 0.011 nan 8.290 nan 0.000 0.484 263 D N -1.068 119.231 120.400 -0.168 0.000 3.017 263 D HA -0.137 4.504 4.640 0.002 0.000 0.220 263 D C 0.694 176.897 176.300 -0.160 0.000 1.141 263 D CA 0.400 54.303 54.000 -0.163 0.000 0.848 263 D CB -1.702 39.039 40.800 -0.099 0.000 1.102 263 D HN 0.220 nan 8.370 nan 0.000 0.427 264 V N -1.180 118.606 119.914 -0.213 0.000 2.521 264 V HA 0.053 4.174 4.120 0.002 0.000 0.239 264 V C 1.258 177.280 176.094 -0.120 0.000 1.053 264 V CA 0.571 62.743 62.300 -0.214 0.000 1.073 264 V CB 0.485 32.066 31.823 -0.404 0.000 0.746 264 V HN 0.106 nan 8.190 nan 0.000 0.476 265 V N 0.969 120.831 119.914 -0.088 0.000 2.394 265 V HA 0.266 4.387 4.120 0.002 0.000 0.282 265 V C 1.182 177.329 176.094 0.087 0.000 1.031 265 V CA 0.234 62.520 62.300 -0.024 0.000 0.881 265 V CB 1.298 33.103 31.823 -0.031 0.000 0.982 265 V HN 0.359 nan 8.190 nan 0.000 0.451 266 S N 3.518 119.254 115.700 0.060 0.000 2.371 266 S HA 0.009 4.480 4.470 0.002 0.000 0.224 266 S C 0.530 175.171 174.600 0.069 0.000 1.029 266 S CA 0.765 59.029 58.200 0.107 0.000 0.978 266 S CB 0.182 63.405 63.200 0.038 0.000 0.833 266 S HN 0.538 nan 8.310 nan 0.000 0.466 267 V N 3.390 123.284 119.914 -0.034 0.000 2.447 267 V HA 0.301 4.422 4.120 0.002 0.000 0.292 267 V C -2.286 173.735 176.094 -0.121 0.000 1.021 267 V CA -1.570 60.651 62.300 -0.133 0.000 0.850 267 V CB 1.933 33.728 31.823 -0.047 0.000 1.005 267 V HN 0.119 nan 8.190 nan 0.000 0.426 268 P HA 0.124 nan 4.420 nan 0.000 0.259 268 P C -0.136 177.138 177.300 -0.043 0.000 1.480 268 P CA 0.023 63.049 63.100 -0.123 0.000 0.842 268 P CB 0.303 31.895 31.700 -0.182 0.000 1.513 269 L N 0.109 121.338 121.223 0.009 0.000 2.375 269 L HA 0.253 4.594 4.340 0.002 0.000 0.271 269 L C 0.944 177.920 176.870 0.177 0.000 1.107 269 L CA -0.313 54.567 54.840 0.068 0.000 0.806 269 L CB 0.900 42.995 42.059 0.059 0.000 1.146 269 L HN 0.073 nan 8.230 nan 0.000 0.447 270 C N 2.034 121.420 119.300 0.145 0.000 2.335 270 C HA 0.500 4.961 4.460 0.002 0.000 0.363 270 C C 0.816 175.909 174.990 0.171 0.000 1.198 270 C CA -0.911 58.229 59.018 0.203 0.000 2.279 270 C CB 1.577 29.293 27.740 -0.041 0.000 2.334 270 C HN 0.679 nan 8.230 nan 0.000 0.559 271 R N 1.516 122.080 120.500 0.106 0.000 2.490 271 R HA 0.225 4.567 4.340 0.002 0.000 0.278 271 R C -0.145 176.237 176.300 0.135 0.000 1.069 271 R CA -0.516 55.541 56.100 -0.073 0.000 1.080 271 R CB 0.464 30.546 30.300 -0.364 0.000 1.030 271 R HN 0.550 nan 8.270 nan 0.000 0.491 272 K N 2.911 123.334 120.400 0.038 0.000 2.469 272 K HA -0.004 4.317 4.320 0.002 0.000 0.274 272 K C -1.238 175.361 176.600 -0.002 0.000 0.983 272 K CA -0.879 55.430 56.287 0.036 0.000 0.974 272 K CB 0.274 32.773 32.500 -0.002 0.000 0.913 272 K HN 0.477 nan 8.250 nan 0.000 0.493 273 P HA -0.018 nan 4.420 nan 0.000 0.247 273 P C -0.165 177.107 177.300 -0.048 0.000 1.225 273 P CA 0.118 63.173 63.100 -0.075 0.000 0.768 273 P CB 0.156 31.785 31.700 -0.118 0.000 1.020 274 F N 1.470 121.439 119.950 0.033 0.000 2.572 274 F HA 0.312 4.839 4.527 -0.000 0.000 0.370 274 F C 1.850 177.669 175.800 0.032 0.000 1.103 274 F CA 0.522 58.548 58.000 0.042 0.000 1.286 274 F CB 0.160 39.207 39.000 0.078 0.000 1.105 274 F HN -0.078 nan 8.300 nan 0.000 0.583 275 G N 3.434 112.376 108.800 0.237 0.000 2.535 275 G HA2 0.581 4.542 3.960 0.002 0.000 0.303 275 G HA3 0.581 4.542 3.960 0.002 0.000 0.303 275 G C -2.576 172.403 174.900 0.131 0.000 1.237 275 G CA -1.262 43.922 45.100 0.141 0.000 0.986 275 G HN 0.421 nan 8.290 nan 0.000 0.494 276 P HA 0.273 nan 4.420 nan 0.000 0.277 276 P C -0.207 177.144 177.300 0.085 0.000 1.271 276 P CA -0.420 62.722 63.100 0.070 0.000 0.795 276 P CB 1.054 32.781 31.700 0.046 0.000 1.101 277 V N 1.260 121.223 119.914 0.082 0.000 2.715 277 V HA 0.007 4.128 4.120 0.002 0.000 0.299 277 V C 1.022 177.197 176.094 0.136 0.000 1.054 277 V CA 0.088 62.465 62.300 0.128 0.000 1.077 277 V CB 0.041 31.944 31.823 0.132 0.000 0.972 277 V HN 0.593 nan 8.190 nan 0.000 0.484 278 D N 3.619 124.134 120.400 0.192 0.000 2.401 278 D HA -0.007 4.634 4.640 0.002 0.000 0.254 278 D C 1.283 177.601 176.300 0.030 0.000 1.192 278 D CA 0.147 54.194 54.000 0.080 0.000 0.885 278 D CB 0.962 41.772 40.800 0.017 0.000 1.147 278 D HN 0.637 nan 8.370 nan 0.000 0.478 279 E N 3.133 123.335 120.200 0.003 0.000 2.233 279 E HA -0.255 4.096 4.350 0.002 0.000 0.199 279 E C 1.713 178.291 176.600 -0.036 0.000 1.004 279 E CA 0.998 57.404 56.400 0.011 0.000 0.819 279 E CB 0.006 29.710 29.700 0.008 0.000 0.738 279 E HN 0.646 nan 8.360 nan 0.000 0.478 280 K N 0.019 120.319 120.400 -0.167 0.000 2.360 280 K HA -0.153 4.168 4.320 0.002 0.000 0.201 280 K C 1.093 177.555 176.600 -0.230 0.000 1.046 280 K CA 1.217 57.359 56.287 -0.241 0.000 0.945 280 K CB -0.156 32.120 32.500 -0.373 0.000 0.750 280 K HN 0.142 nan 8.250 nan 0.000 0.464 281 Y N 1.119 121.446 120.300 0.045 0.000 2.478 281 Y HA 0.228 4.780 4.550 0.004 0.000 0.261 281 Y C 1.774 177.715 175.900 0.068 0.000 1.127 281 Y CA -0.459 57.670 58.100 0.049 0.000 1.288 281 Y CB -0.025 38.465 38.460 0.050 0.000 1.084 281 Y HN -0.097 nan 8.280 nan 0.000 0.530 282 L N 0.988 122.334 121.223 0.206 0.000 2.043 282 L HA -0.187 4.154 4.340 0.002 0.000 0.212 282 L C -0.283 176.660 176.870 0.121 0.000 1.075 282 L CA 1.312 56.284 54.840 0.219 0.000 0.752 282 L CB -1.728 40.465 42.059 0.223 0.000 0.891 282 L HN 0.149 nan 8.230 nan 0.000 0.432 283 P HA -0.165 nan 4.420 nan 0.000 0.217 283 P C 1.182 178.481 177.300 -0.002 0.000 1.150 283 P CA 1.411 64.511 63.100 0.000 0.000 0.832 283 P CB 0.073 31.779 31.700 0.010 0.000 0.787 284 E N -0.354 119.883 120.200 0.062 0.000 2.152 284 E HA -0.056 4.295 4.350 0.002 0.000 0.192 284 E C 2.198 178.827 176.600 0.047 0.000 0.983 284 E CA 0.636 57.072 56.400 0.059 0.000 0.818 284 E CB -0.471 29.291 29.700 0.103 0.000 0.758 284 E HN 0.228 nan 8.360 nan 0.000 0.467 285 L N 0.798 122.071 121.223 0.085 0.000 2.109 285 L HA -0.127 4.214 4.340 0.002 0.000 0.207 285 L C 2.545 179.433 176.870 0.030 0.000 1.086 285 L CA 0.981 55.891 54.840 0.117 0.000 0.760 285 L CB -0.199 42.000 42.059 0.233 0.000 0.910 285 L HN 0.019 nan 8.230 nan 0.000 0.437 286 K N 0.421 120.692 120.400 -0.216 0.000 2.062 286 K HA -0.125 4.196 4.320 0.002 0.000 0.205 286 K C 2.161 178.606 176.600 -0.258 0.000 1.051 286 K CA 1.128 57.037 56.287 -0.630 0.000 0.941 286 K CB -0.024 31.883 32.500 -0.988 0.000 0.719 286 K HN 0.234 nan 8.250 nan 0.000 0.440 287 A N 1.340 124.076 122.820 -0.139 0.000 1.933 287 A HA -0.151 4.170 4.320 0.002 0.000 0.218 287 A C 2.009 179.582 177.584 -0.018 0.000 1.175 287 A CA 1.276 53.274 52.037 -0.065 0.000 0.628 287 A CB -0.570 18.410 19.000 -0.033 0.000 0.814 287 A HN 0.388 nan 8.150 nan 0.000 0.444 288 L N -0.125 121.102 121.223 0.006 0.000 2.017 288 L HA -0.044 4.297 4.340 0.002 0.000 0.208 288 L C 2.637 179.550 176.870 0.072 0.000 1.073 288 L CA 2.281 57.148 54.840 0.046 0.000 0.745 288 L CB -0.995 41.100 42.059 0.059 0.000 0.894 288 L HN 0.330 nan 8.230 nan 0.000 0.432 289 A N -0.948 121.914 122.820 0.071 0.000 1.908 289 A HA -0.246 4.075 4.320 0.002 0.000 0.218 289 A C 2.136 179.769 177.584 0.082 0.000 1.181 289 A CA 1.799 53.900 52.037 0.107 0.000 0.627 289 A CB -0.599 18.483 19.000 0.136 0.000 0.818 289 A HN 0.636 nan 8.150 nan 0.000 0.445 290 Q N -0.123 119.692 119.800 0.026 0.000 2.050 290 Q HA -0.260 4.081 4.340 0.002 0.000 0.202 290 Q C 2.302 178.329 176.000 0.044 0.000 0.980 290 Q CA 2.121 57.936 55.803 0.019 0.000 0.840 290 Q CB -0.695 28.032 28.738 -0.017 0.000 0.898 290 Q HN 1.026 nan 8.270 nan 0.000 0.424 291 Q N 0.041 119.871 119.800 0.051 0.000 2.167 291 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 291 Q C 2.115 178.184 176.000 0.114 0.000 0.970 291 Q CA 1.028 56.871 55.803 0.066 0.000 0.855 291 Q CB -0.392 28.382 28.738 0.059 0.000 0.911 291 Q HN 0.272 nan 8.270 nan 0.000 0.438 292 L N -0.068 121.254 121.223 0.165 0.000 2.056 292 L HA -0.084 4.257 4.340 0.002 0.000 0.207 292 L C 2.680 179.679 176.870 0.216 0.000 1.078 292 L CA 1.155 56.171 54.840 0.292 0.000 0.749 292 L CB -0.359 41.916 42.059 0.360 0.000 0.901 292 L HN 0.343 nan 8.230 nan 0.000 0.433 293 M N -0.892 118.798 119.600 0.151 0.000 2.213 293 M HA -0.182 4.299 4.480 0.002 0.000 0.263 293 M C 1.560 177.868 176.300 0.014 0.000 1.062 293 M CA 1.325 56.679 55.300 0.091 0.000 1.105 293 M CB -0.167 32.482 32.600 0.081 0.000 1.385 293 M HN 0.231 nan 8.290 nan 0.000 0.417 294 Q N -0.227 119.584 119.800 0.019 0.000 2.373 294 Q HA 0.038 4.379 4.340 0.002 0.000 0.206 294 Q C 0.791 176.768 176.000 -0.038 0.000 0.942 294 Q CA 0.621 56.418 55.803 -0.011 0.000 0.953 294 Q CB 0.105 28.846 28.738 0.005 0.000 1.022 294 Q HN 0.602 nan 8.270 nan 0.000 0.502 295 E N -0.486 119.671 120.200 -0.072 0.000 2.357 295 E HA 0.185 4.536 4.350 0.002 0.000 0.202 295 E C 0.555 176.895 176.600 -0.433 0.000 0.855 295 E CA 0.720 57.030 56.400 -0.151 0.000 1.048 295 E CB 0.826 30.549 29.700 0.039 0.000 1.037 295 E HN 0.155 nan 8.360 nan 0.000 0.499 296 R N 0.000 120.155 120.500 -0.575 0.000 2.786 296 R HA 0.000 4.341 4.340 0.002 0.000 0.208 296 R CA 0.000 nan 56.100 nan 0.000 0.921 296 R CB 0.000 nan 30.300 nan 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535