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 2waq_1_E DATA FIRST_RESID 1 DATA SEQUENCE MYKLIKARSI VRIPPNEFGK PLNEIALNEL RQQYQEKILK DLGLVLAILN DATA SEQUENCE VKTSEEGILV FGDGATYHEV EFDMITYVPV VQEVVEGEVL QVDNYGIFVN DATA SEQUENCE LGPMDGLVHI SQITDDTLKY DNVRGIIFGE KSKKVIQKGD KVRARVISVA DATA SEQUENCE STVXXXLPRI ALTMRQPYLG KLEWITQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.029 176.300 -0.451 0.000 1.140 1 M CA 0.000 55.071 55.300 -0.382 0.000 0.988 1 M CB 0.000 32.394 32.600 -0.343 0.000 1.302 2 Y N 2.785 123.068 120.300 -0.028 0.000 2.350 2 Y HA 0.430 4.980 4.550 0.000 0.000 0.340 2 Y C -0.011 175.890 175.900 0.001 0.000 1.006 2 Y CA -0.081 58.041 58.100 0.036 0.000 1.166 2 Y CB 0.674 39.184 38.460 0.083 0.000 1.168 2 Y HN -0.118 nan 8.280 nan 0.000 0.502 3 K N 3.314 123.786 120.400 0.120 0.000 2.138 3 K HA 0.460 4.780 4.320 0.000 0.000 0.263 3 K C -1.322 175.325 176.600 0.078 0.000 0.965 3 K CA -1.059 55.266 56.287 0.063 0.000 0.868 3 K CB 1.633 34.140 32.500 0.013 0.000 1.083 3 K HN 0.447 nan 8.250 nan 0.000 0.443 4 L N 5.280 126.536 121.223 0.056 0.000 2.277 4 L HA 0.415 4.756 4.340 0.000 0.000 0.284 4 L C -1.172 175.720 176.870 0.036 0.000 1.028 4 L CA -0.089 54.780 54.840 0.048 0.000 0.835 4 L CB 0.458 42.541 42.059 0.041 0.000 1.215 4 L HN 0.510 nan 8.230 nan 0.000 0.425 5 I N 5.152 125.744 120.570 0.036 0.000 2.362 5 I HA 0.342 4.512 4.170 0.000 0.000 0.289 5 I C -0.295 175.843 176.117 0.036 0.000 0.994 5 I CA -0.650 60.667 61.300 0.029 0.000 1.158 5 I CB 1.238 39.251 38.000 0.021 0.000 1.315 5 I HN 0.476 nan 8.210 nan 0.000 0.451 6 K N 6.053 126.473 120.400 0.034 0.000 2.316 6 K HA 0.766 5.086 4.320 0.000 0.000 0.267 6 K C -0.694 175.929 176.600 0.037 0.000 1.025 6 K CA -0.330 55.982 56.287 0.041 0.000 0.896 6 K CB 1.907 34.425 32.500 0.029 0.000 1.124 6 K HN 0.682 nan 8.250 nan 0.000 0.451 7 A N 3.409 126.259 122.820 0.052 0.000 2.469 7 A HA 0.660 4.980 4.320 0.000 0.000 0.299 7 A C -0.974 176.644 177.584 0.057 0.000 1.098 7 A CA -0.891 51.172 52.037 0.042 0.000 0.737 7 A CB 1.284 20.296 19.000 0.020 0.000 1.312 7 A HN 0.699 nan 8.150 nan 0.000 0.414 8 R N 0.318 120.846 120.500 0.047 0.000 2.445 8 R HA 0.661 5.001 4.340 0.000 0.000 0.308 8 R C -0.375 175.967 176.300 0.070 0.000 0.961 8 R CA 0.064 56.195 56.100 0.052 0.000 0.862 8 R CB 1.828 32.150 30.300 0.037 0.000 1.144 8 R HN 0.967 nan 8.270 nan 0.000 0.447 9 S N 1.931 117.688 115.700 0.095 0.000 2.685 9 S HA 0.617 5.087 4.470 0.000 0.000 0.282 9 S C -0.827 173.854 174.600 0.135 0.000 1.159 9 S CA -0.877 57.395 58.200 0.120 0.000 0.833 9 S CB 1.309 64.588 63.200 0.132 0.000 1.151 9 S HN 0.301 nan 8.310 nan 0.000 0.485 10 I N 1.454 122.121 120.570 0.160 0.000 2.382 10 I HA 0.493 4.663 4.170 0.000 0.000 0.285 10 I C -0.434 175.819 176.117 0.227 0.000 1.007 10 I CA -0.643 60.768 61.300 0.185 0.000 1.142 10 I CB 1.599 39.707 38.000 0.179 0.000 1.289 10 I HN 0.583 nan 8.210 nan 0.000 0.453 11 V N 7.201 127.238 119.914 0.206 0.000 2.539 11 V HA 0.503 4.623 4.120 0.000 0.000 0.292 11 V C 0.138 176.280 176.094 0.081 0.000 1.045 11 V CA -0.555 61.846 62.300 0.167 0.000 0.945 11 V CB 1.598 33.519 31.823 0.164 0.000 0.993 11 V HN 0.799 nan 8.190 nan 0.000 0.464 12 R N 5.690 126.164 120.500 -0.043 0.000 2.349 12 R HA 0.559 4.899 4.340 0.000 0.000 0.299 12 R C -1.098 175.076 176.300 -0.210 0.000 1.027 12 R CA -0.472 55.415 56.100 -0.355 0.000 0.958 12 R CB 0.837 30.877 30.300 -0.433 0.000 1.047 12 R HN 0.764 nan 8.270 nan 0.000 0.468 13 I N 7.394 127.827 120.570 -0.228 0.000 2.420 13 I HA 0.314 4.484 4.170 0.000 0.000 0.282 13 I C -2.052 173.873 176.117 -0.320 0.000 1.019 13 I CA -2.450 58.740 61.300 -0.183 0.000 1.130 13 I CB 1.943 39.903 38.000 -0.065 0.000 1.262 13 I HN 0.480 nan 8.210 nan 0.000 0.454 14 P HA 0.189 nan 4.420 nan 0.000 0.272 14 P C -2.293 174.638 177.300 -0.614 0.000 1.223 14 P CA -1.490 61.404 63.100 -0.343 0.000 0.784 14 P CB 0.317 31.890 31.700 -0.211 0.000 0.923 15 P HA -0.181 nan 4.420 nan 0.000 0.220 15 P C 1.075 178.176 177.300 -0.332 0.000 1.144 15 P CA 1.425 64.229 63.100 -0.493 0.000 0.800 15 P CB -0.249 31.421 31.700 -0.050 0.000 0.772 16 N N -0.457 118.094 118.700 -0.249 0.000 2.289 16 N HA -0.130 4.610 4.740 0.000 0.000 0.184 16 N C 0.628 176.043 175.510 -0.159 0.000 1.016 16 N CA 1.035 53.995 53.050 -0.149 0.000 0.872 16 N CB -0.356 38.065 38.487 -0.111 0.000 0.973 16 N HN 0.334 nan 8.380 nan 0.000 0.433 17 E N -0.875 119.153 120.200 -0.287 0.000 3.167 17 E HA 0.173 4.523 4.350 0.000 0.000 0.210 17 E C -0.862 175.632 176.600 -0.176 0.000 1.004 17 E CA -0.257 56.025 56.400 -0.197 0.000 1.256 17 E CB 0.144 29.743 29.700 -0.168 0.000 1.193 17 E HN 0.194 nan 8.360 nan 0.000 0.448 18 F N 0.342 120.287 119.950 -0.008 0.000 2.394 18 F HA 0.382 4.909 4.527 0.000 0.000 0.340 18 F C 1.634 177.429 175.800 -0.007 0.000 1.105 18 F CA -0.125 57.871 58.000 -0.005 0.000 1.124 18 F CB 1.671 40.672 39.000 0.001 0.000 1.145 18 F HN 0.290 nan 8.300 nan 0.000 0.505 19 G N 2.148 111.076 108.800 0.213 0.000 2.176 19 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 19 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 19 G C -0.214 174.723 174.900 0.062 0.000 0.979 19 G CA -0.480 44.680 45.100 0.100 0.000 0.641 19 G HN 0.535 nan 8.290 nan 0.000 0.530 20 K N 1.304 121.740 120.400 0.061 0.000 2.164 20 K HA 0.512 4.832 4.320 0.000 0.000 0.258 20 K C -2.311 174.296 176.600 0.012 0.000 0.951 20 K CA -1.936 54.366 56.287 0.024 0.000 0.844 20 K CB 1.775 34.279 32.500 0.005 0.000 1.099 20 K HN -0.001 nan 8.250 nan 0.000 0.435 21 P HA -0.057 nan 4.420 nan 0.000 0.261 21 P C 0.220 177.503 177.300 -0.028 0.000 1.183 21 P CA 0.066 63.158 63.100 -0.013 0.000 0.761 21 P CB 0.497 32.190 31.700 -0.011 0.000 0.785 22 L N 2.996 124.187 121.223 -0.053 0.000 2.083 22 L HA -0.160 4.180 4.340 0.000 0.000 0.209 22 L C 2.233 179.063 176.870 -0.068 0.000 1.083 22 L CA 1.616 56.401 54.840 -0.092 0.000 0.752 22 L CB -0.946 41.003 42.059 -0.183 0.000 0.899 22 L HN 0.346 nan 8.230 nan 0.000 0.433 23 N N -0.312 118.356 118.700 -0.052 0.000 2.166 23 N HA -0.189 4.551 4.740 0.000 0.000 0.186 23 N C 1.791 177.307 175.510 0.011 0.000 1.019 23 N CA 1.111 54.143 53.050 -0.030 0.000 0.856 23 N CB -0.066 38.401 38.487 -0.032 0.000 0.993 23 N HN 0.475 nan 8.380 nan 0.000 0.426 24 E N 0.165 120.368 120.200 0.004 0.000 2.106 24 E HA -0.083 4.267 4.350 0.000 0.000 0.192 24 E C 1.771 178.382 176.600 0.019 0.000 0.984 24 E CA 0.531 56.940 56.400 0.016 0.000 0.806 24 E CB 0.111 29.814 29.700 0.005 0.000 0.750 24 E HN 0.275 nan 8.360 nan 0.000 0.458 25 I N 0.774 121.345 120.570 0.002 0.000 2.286 25 I HA -0.158 4.012 4.170 0.000 0.000 0.245 25 I C 2.473 178.608 176.117 0.030 0.000 1.104 25 I CA 0.890 62.188 61.300 -0.004 0.000 1.397 25 I CB -1.488 36.490 38.000 -0.037 0.000 1.072 25 I HN -0.037 nan 8.210 nan 0.000 0.417 26 A N 0.662 123.512 122.820 0.050 0.000 2.015 26 A HA -0.099 4.221 4.320 0.000 0.000 0.219 26 A C 2.443 180.172 177.584 0.242 0.000 1.163 26 A CA 1.013 53.129 52.037 0.131 0.000 0.646 26 A CB -0.568 18.488 19.000 0.094 0.000 0.806 26 A HN 0.388 nan 8.150 nan 0.000 0.448 27 L N -0.623 120.715 121.223 0.191 0.000 2.034 27 L HA -0.121 4.219 4.340 0.000 0.000 0.203 27 L C 2.150 179.064 176.870 0.074 0.000 1.074 27 L CA 1.230 56.177 54.840 0.179 0.000 0.748 27 L CB -0.369 41.777 42.059 0.144 0.000 0.905 27 L HN 0.320 nan 8.230 nan 0.000 0.439 28 N N 0.341 119.074 118.700 0.054 0.000 2.149 28 N HA -0.216 4.524 4.740 0.000 0.000 0.188 28 N C 1.370 176.898 175.510 0.030 0.000 1.019 28 N CA 1.322 54.390 53.050 0.029 0.000 0.857 28 N CB -0.201 38.296 38.487 0.017 0.000 0.997 28 N HN 0.413 nan 8.380 nan 0.000 0.426 29 E N -0.628 119.599 120.200 0.045 0.000 2.489 29 E HA 0.073 4.423 4.350 0.000 0.000 0.193 29 E C 0.835 177.490 176.600 0.091 0.000 1.057 29 E CA 0.066 56.497 56.400 0.051 0.000 0.866 29 E CB 0.212 29.936 29.700 0.041 0.000 0.916 29 E HN 0.240 nan 8.360 nan 0.000 0.500 30 L N -0.466 120.806 121.223 0.082 0.000 2.609 30 L HA 0.128 4.468 4.340 0.000 0.000 0.230 30 L C 2.031 178.939 176.870 0.063 0.000 1.087 30 L CA 0.314 55.211 54.840 0.096 0.000 0.874 30 L CB 0.331 42.301 42.059 -0.147 0.000 1.114 30 L HN -0.117 nan 8.230 nan 0.000 0.488 31 R N -0.749 119.759 120.500 0.012 0.000 2.119 31 R HA -0.032 4.308 4.340 0.000 0.000 0.222 31 R C 1.710 178.022 176.300 0.019 0.000 1.088 31 R CA 0.879 56.983 56.100 0.007 0.000 0.984 31 R CB 0.033 30.331 30.300 -0.003 0.000 0.884 31 R HN 0.413 nan 8.270 nan 0.000 0.447 32 Q N -0.391 119.421 119.800 0.020 0.000 2.451 32 Q HA -0.039 4.301 4.340 0.000 0.000 0.206 32 Q C 0.986 176.974 176.000 -0.020 0.000 0.947 32 Q CA 0.729 56.532 55.803 0.001 0.000 0.937 32 Q CB 0.623 29.361 28.738 -0.000 0.000 1.025 32 Q HN 0.351 nan 8.270 nan 0.000 0.511 33 Q N -2.084 117.708 119.800 -0.013 0.000 2.140 33 Q HA 0.120 4.460 4.340 0.000 0.000 0.227 33 Q C 0.028 175.807 176.000 -0.368 0.000 0.798 33 Q CA 0.107 55.819 55.803 -0.152 0.000 0.987 33 Q CB 0.969 29.623 28.738 -0.139 0.000 1.161 33 Q HN 0.329 nan 8.270 nan 0.000 0.480 34 Y N -0.348 119.920 120.300 -0.053 0.000 2.844 34 Y HA 0.164 4.714 4.550 0.000 0.000 0.256 34 Y C 0.518 176.387 175.900 -0.052 0.000 1.134 34 Y CA -0.417 57.648 58.100 -0.059 0.000 1.209 34 Y CB 0.703 39.104 38.460 -0.098 0.000 1.418 34 Y HN -0.105 nan 8.280 nan 0.000 0.459 35 Q N 2.263 122.120 119.800 0.095 0.000 2.283 35 Q HA -0.099 4.242 4.340 0.000 0.000 0.301 35 Q C 0.007 176.024 176.000 0.029 0.000 1.063 35 Q CA 1.171 57.000 55.803 0.043 0.000 0.952 35 Q CB 0.230 28.978 28.738 0.016 0.000 1.166 35 Q HN 0.463 nan 8.270 nan 0.000 0.381 36 E N 0.107 120.326 120.200 0.031 0.000 3.680 36 E HA -0.267 4.083 4.350 0.000 0.000 0.309 36 E C -0.638 175.973 176.600 0.019 0.000 0.793 36 E CA 1.112 57.526 56.400 0.023 0.000 1.083 36 E CB -0.513 29.194 29.700 0.012 0.000 1.548 36 E HN 0.490 nan 8.360 nan 0.000 0.456 37 K N 0.141 120.554 120.400 0.021 0.000 2.132 37 K HA 0.634 4.954 4.320 0.000 0.000 0.241 37 K C 0.069 176.682 176.600 0.022 0.000 1.000 37 K CA -0.653 55.638 56.287 0.006 0.000 0.911 37 K CB 1.031 33.514 32.500 -0.027 0.000 1.093 37 K HN -0.057 nan 8.250 nan 0.000 0.460 38 I N 1.927 122.503 120.570 0.009 0.000 2.362 38 I HA 0.290 4.460 4.170 0.000 0.000 0.289 38 I C -1.093 175.034 176.117 0.017 0.000 0.994 38 I CA -0.680 60.632 61.300 0.020 0.000 1.158 38 I CB 0.933 38.941 38.000 0.014 0.000 1.315 38 I HN 0.155 nan 8.210 nan 0.000 0.451 39 L N 6.757 128.002 121.223 0.037 0.000 2.404 39 L HA 0.386 4.726 4.340 0.000 0.000 0.272 39 L C 1.081 177.972 176.870 0.034 0.000 0.980 39 L CA -0.258 54.604 54.840 0.038 0.000 0.836 39 L CB 1.779 43.880 42.059 0.070 0.000 1.238 39 L HN 0.454 nan 8.230 nan 0.000 0.408 40 K N 0.853 121.266 120.400 0.021 0.000 2.211 40 K HA -0.163 4.157 4.320 0.000 0.000 0.204 40 K C 0.202 176.809 176.600 0.012 0.000 1.047 40 K CA 1.704 57.999 56.287 0.013 0.000 0.935 40 K CB 0.168 32.672 32.500 0.007 0.000 0.728 40 K HN 0.669 nan 8.250 nan 0.000 0.452 41 D N -0.478 119.934 120.400 0.020 0.000 2.349 41 D HA -0.003 4.637 4.640 0.000 0.000 0.224 41 D C 0.881 177.193 176.300 0.020 0.000 1.029 41 D CA 0.537 54.547 54.000 0.018 0.000 0.879 41 D CB 0.346 41.160 40.800 0.024 0.000 0.906 41 D HN 0.043 nan 8.370 nan 0.000 0.528 42 L N -1.629 119.610 121.223 0.026 0.000 2.691 42 L HA 0.494 4.834 4.340 0.000 0.000 0.185 42 L C 1.317 178.197 176.870 0.018 0.000 1.081 42 L CA 0.480 55.336 54.840 0.027 0.000 0.865 42 L CB -0.072 42.016 42.059 0.048 0.000 1.370 42 L HN 0.117 nan 8.230 nan 0.000 0.488 43 G N -0.287 108.531 108.800 0.030 0.000 2.295 43 G HA2 -0.057 3.903 3.960 0.000 0.000 0.195 43 G HA3 -0.057 3.903 3.960 0.000 0.000 0.195 43 G C -1.680 173.256 174.900 0.060 0.000 1.269 43 G CA -0.789 44.331 45.100 0.033 0.000 1.170 43 G HN -0.062 nan 8.290 nan 0.000 0.511 44 L N 1.166 122.442 121.223 0.088 0.000 2.302 44 L HA 0.549 4.889 4.340 0.000 0.000 0.285 44 L C 0.909 177.839 176.870 0.099 0.000 1.090 44 L CA -0.187 54.709 54.840 0.092 0.000 0.866 44 L CB 0.992 43.112 42.059 0.102 0.000 1.244 44 L HN 0.752 nan 8.230 nan 0.000 0.435 45 V N 5.675 125.638 119.914 0.082 0.000 2.405 45 V HA 0.072 4.192 4.120 0.000 0.000 0.264 45 V C 1.051 177.184 176.094 0.065 0.000 1.048 45 V CA 0.041 62.385 62.300 0.075 0.000 0.966 45 V CB 0.859 32.719 31.823 0.062 0.000 1.015 45 V HN 0.738 nan 8.190 nan 0.000 0.477 46 L N 6.760 128.028 121.223 0.075 0.000 2.068 46 L HA 0.420 4.760 4.340 0.000 0.000 0.204 46 L C 1.079 177.970 176.870 0.035 0.000 1.076 46 L CA 2.002 56.879 54.840 0.061 0.000 0.753 46 L CB -0.433 41.678 42.059 0.087 0.000 0.910 46 L HN 0.843 nan 8.230 nan 0.000 0.439 47 A N -0.924 121.912 122.820 0.027 0.000 2.572 47 A HA 0.675 4.995 4.320 0.000 0.000 0.295 47 A C -1.305 176.262 177.584 -0.028 0.000 1.072 47 A CA -0.521 51.517 52.037 0.001 0.000 0.691 47 A CB 1.304 20.311 19.000 0.011 0.000 1.291 47 A HN -0.033 nan 8.150 nan 0.000 0.404 48 I N 1.686 122.213 120.570 -0.072 0.000 2.355 48 I HA 0.571 4.741 4.170 0.000 0.000 0.288 48 I C -0.914 175.198 176.117 -0.009 0.000 0.999 48 I CA -0.270 60.943 61.300 -0.145 0.000 1.163 48 I CB 0.346 38.078 38.000 -0.447 0.000 1.316 48 I HN 0.460 nan 8.210 nan 0.000 0.454 49 L N 5.060 126.336 121.223 0.089 0.000 2.256 49 L HA 0.555 4.895 4.340 0.000 0.000 0.261 49 L C 0.198 177.205 176.870 0.228 0.000 1.022 49 L CA -0.530 54.393 54.840 0.140 0.000 0.828 49 L CB 0.714 42.818 42.059 0.076 0.000 1.374 49 L HN 0.496 nan 8.230 nan 0.000 0.436 50 N N 0.011 118.792 118.700 0.134 0.000 2.671 50 N HA -0.161 4.579 4.740 0.000 0.000 0.261 50 N C -0.688 174.820 175.510 -0.003 0.000 1.053 50 N CA 0.524 53.614 53.050 0.067 0.000 0.732 50 N CB -1.172 37.340 38.487 0.043 0.000 0.887 50 N HN 0.368 nan 8.380 nan 0.000 0.546 51 V N 0.532 120.445 119.914 -0.002 0.000 2.470 51 V HA 0.210 4.330 4.120 0.000 0.000 0.276 51 V C 0.400 176.342 176.094 -0.253 0.000 1.040 51 V CA 0.230 62.392 62.300 -0.229 0.000 1.008 51 V CB 0.323 32.167 31.823 0.035 0.000 0.990 51 V HN 0.280 nan 8.190 nan 0.000 0.477 52 K N 4.897 125.061 120.400 -0.394 0.000 2.664 52 K HA 0.420 4.740 4.320 0.000 0.000 0.234 52 K C -0.717 175.741 176.600 -0.237 0.000 0.980 52 K CA -0.323 55.821 56.287 -0.238 0.000 0.996 52 K CB 1.727 34.119 32.500 -0.180 0.000 1.190 52 K HN 0.709 nan 8.250 nan 0.000 0.479 53 T N 0.680 115.131 114.554 -0.172 0.000 2.875 53 T HA 0.232 4.582 4.350 0.000 0.000 0.284 53 T C 0.322 174.977 174.700 -0.075 0.000 0.995 53 T CA -0.882 61.140 62.100 -0.130 0.000 1.060 53 T CB 1.250 70.035 68.868 -0.139 0.000 0.967 53 T HN 0.498 nan 8.240 nan 0.000 0.476 54 S N 1.778 117.476 115.700 -0.004 0.000 2.548 54 S HA 0.192 4.662 4.470 0.000 0.000 0.277 54 S C 0.863 175.535 174.600 0.121 0.000 1.315 54 S CA -0.775 57.464 58.200 0.065 0.000 1.050 54 S CB 0.999 64.266 63.200 0.112 0.000 0.918 54 S HN 0.742 nan 8.310 nan 0.000 0.497 55 E N 1.330 121.582 120.200 0.086 0.000 2.208 55 E HA -0.035 4.315 4.350 0.000 0.000 0.193 55 E C 0.185 176.926 176.600 0.235 0.000 0.988 55 E CA 0.753 57.205 56.400 0.086 0.000 0.828 55 E CB 0.167 29.890 29.700 0.038 0.000 0.763 55 E HN 0.734 nan 8.360 nan 0.000 0.478 56 E N 0.348 120.671 120.200 0.205 0.000 2.197 56 E HA 0.364 4.714 4.350 0.000 0.000 0.281 56 E C -0.442 176.162 176.600 0.006 0.000 0.995 56 E CA -0.413 56.063 56.400 0.126 0.000 0.808 56 E CB 1.702 31.432 29.700 0.051 0.000 1.093 56 E HN 0.055 nan 8.360 nan 0.000 0.394 57 G N 2.581 111.218 108.800 -0.272 0.000 2.495 57 G HA2 0.498 4.458 3.960 0.000 0.000 0.318 57 G HA3 0.498 4.458 3.960 0.000 0.000 0.318 57 G C -0.604 174.140 174.900 -0.260 0.000 1.257 57 G CA -0.659 44.011 45.100 -0.717 0.000 0.962 57 G HN 0.332 nan 8.290 nan 0.000 0.483 58 I N 0.875 121.361 120.570 -0.141 0.000 2.529 58 I HA 0.245 4.415 4.170 0.000 0.000 0.284 58 I C 0.193 176.351 176.117 0.069 0.000 1.082 58 I CA -0.051 61.242 61.300 -0.011 0.000 1.406 58 I CB 1.367 39.379 38.000 0.021 0.000 1.405 58 I HN 0.199 nan 8.210 nan 0.000 0.548 59 L N 7.006 128.260 121.223 0.051 0.000 2.305 59 L HA 0.561 4.901 4.340 0.000 0.000 0.284 59 L C -0.333 176.571 176.870 0.057 0.000 1.013 59 L CA -0.558 54.332 54.840 0.083 0.000 0.819 59 L CB 1.588 43.658 42.059 0.018 0.000 1.227 59 L HN 0.402 nan 8.230 nan 0.000 0.417 60 V N 3.930 123.895 119.914 0.084 0.000 3.234 60 V HA 0.285 4.405 4.120 0.000 0.000 0.317 60 V C 0.566 176.729 176.094 0.116 0.000 1.081 60 V CA 0.059 62.408 62.300 0.082 0.000 1.037 60 V CB 1.839 33.620 31.823 -0.069 0.000 1.148 60 V HN 0.704 nan 8.190 nan 0.000 0.453 61 F N 1.872 121.821 119.950 -0.001 0.000 2.059 61 F HA 0.153 4.680 4.527 0.000 0.000 0.289 61 F C 2.339 178.158 175.800 0.031 0.000 1.128 61 F CA 2.116 60.125 58.000 0.014 0.000 1.181 61 F CB -1.115 37.886 39.000 0.002 0.000 1.012 61 F HN 0.635 nan 8.300 nan 0.000 0.473 62 G N -1.666 107.270 108.800 0.227 0.000 2.479 62 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 62 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 62 G C -0.272 174.699 174.900 0.118 0.000 1.115 62 G CA 1.045 46.231 45.100 0.143 0.000 0.757 62 G HN 0.302 nan 8.290 nan 0.000 0.560 63 D N -2.105 118.380 120.400 0.141 0.000 2.757 63 D HA 0.486 5.126 4.640 0.000 0.000 0.249 63 D C 1.188 177.588 176.300 0.166 0.000 1.168 63 D CA -0.158 53.935 54.000 0.156 0.000 0.870 63 D CB 1.328 42.260 40.800 0.219 0.000 1.411 63 D HN -0.093 nan 8.370 nan 0.000 0.525 64 G N 2.106 110.979 108.800 0.121 0.000 2.650 64 G HA2 0.228 4.189 3.960 0.000 0.000 0.214 64 G HA3 0.228 4.189 3.960 0.000 0.000 0.214 64 G C 0.745 175.750 174.900 0.175 0.000 1.136 64 G CA 0.464 45.639 45.100 0.124 0.000 0.789 64 G HN 0.661 nan 8.290 nan 0.000 0.536 65 A N 0.840 123.735 122.820 0.126 0.000 2.483 65 A HA 0.496 4.816 4.320 0.000 0.000 0.238 65 A C 0.996 178.603 177.584 0.039 0.000 1.070 65 A CA 0.476 52.526 52.037 0.023 0.000 0.770 65 A CB -0.018 18.887 19.000 -0.160 0.000 1.008 65 A HN 0.522 nan 8.150 nan 0.000 0.497 66 T N -0.585 114.005 114.554 0.061 0.000 2.897 66 T HA 0.497 4.847 4.350 0.000 0.000 0.294 66 T C -0.700 173.929 174.700 -0.118 0.000 1.004 66 T CA 0.066 62.217 62.100 0.085 0.000 1.106 66 T CB 0.306 69.333 68.868 0.266 0.000 0.949 66 T HN 0.372 nan 8.240 nan 0.000 0.520 67 Y N 1.926 122.215 120.300 -0.018 0.000 2.919 67 Y HA 0.285 4.835 4.550 0.000 0.000 0.341 67 Y C 0.977 176.851 175.900 -0.042 0.000 1.045 67 Y CA -0.970 57.142 58.100 0.019 0.000 1.218 67 Y CB 0.303 38.777 38.460 0.024 0.000 1.137 67 Y HN 0.684 nan 8.280 nan 0.000 0.577 68 H N 1.683 120.827 119.070 0.123 0.000 2.562 68 H HA 0.184 4.740 4.556 0.000 0.000 0.352 68 H C -0.147 175.232 175.328 0.085 0.000 1.125 68 H CA -0.427 55.674 56.048 0.089 0.000 1.379 68 H CB 1.222 31.014 29.762 0.050 0.000 1.464 68 H HN 0.602 nan 8.280 nan 0.000 0.563 69 E N 1.136 121.437 120.200 0.168 0.000 2.390 69 E HA 0.265 4.615 4.350 0.000 0.000 0.261 69 E C -0.652 175.991 176.600 0.072 0.000 1.076 69 E CA -0.231 56.234 56.400 0.108 0.000 0.905 69 E CB 1.628 31.369 29.700 0.068 0.000 0.984 69 E HN 0.101 nan 8.360 nan 0.000 0.427 70 V N 2.160 122.093 119.914 0.031 0.000 2.932 70 V HA 0.209 4.329 4.120 0.000 0.000 0.307 70 V C -1.502 174.512 176.094 -0.134 0.000 1.147 70 V CA -0.510 61.738 62.300 -0.087 0.000 0.951 70 V CB 2.187 33.957 31.823 -0.087 0.000 1.031 70 V HN 0.661 nan 8.190 nan 0.000 0.426 71 E N 4.525 124.558 120.200 -0.279 0.000 2.195 71 E HA 0.638 4.988 4.350 0.000 0.000 0.271 71 E C -1.702 174.647 176.600 -0.418 0.000 0.923 71 E CA -0.311 55.962 56.400 -0.212 0.000 0.790 71 E CB 2.536 32.161 29.700 -0.126 0.000 1.155 71 E HN 0.548 nan 8.360 nan 0.000 0.402 72 F N 0.566 120.493 119.950 -0.039 0.000 2.613 72 F HA 0.326 4.853 4.527 0.000 0.000 0.314 72 F C -0.644 175.134 175.800 -0.036 0.000 1.075 72 F CA -0.940 57.032 58.000 -0.046 0.000 0.945 72 F CB 2.219 41.170 39.000 -0.082 0.000 1.310 72 F HN 0.298 nan 8.300 nan 0.000 0.467 73 D N 2.214 122.761 120.400 0.245 0.000 2.408 73 D HA 0.533 5.173 4.640 0.000 0.000 0.243 73 D C -0.758 175.600 176.300 0.098 0.000 1.075 73 D CA -0.114 53.961 54.000 0.126 0.000 0.832 73 D CB 1.708 42.559 40.800 0.084 0.000 1.162 73 D HN 0.253 nan 8.370 nan 0.000 0.515 74 M N 1.764 121.397 119.600 0.055 0.000 2.598 74 M HA 0.539 5.019 4.480 0.000 0.000 0.317 74 M C -0.673 175.654 176.300 0.045 0.000 1.179 74 M CA -0.862 54.452 55.300 0.023 0.000 0.936 74 M CB 2.112 34.706 32.600 -0.010 0.000 1.713 74 M HN 0.169 nan 8.290 nan 0.000 0.460 75 I N 1.684 122.286 120.570 0.053 0.000 2.354 75 I HA 0.388 4.558 4.170 0.000 0.000 0.286 75 I C -0.666 175.525 176.117 0.124 0.000 1.007 75 I CA -0.282 61.075 61.300 0.095 0.000 1.167 75 I CB 1.406 39.459 38.000 0.090 0.000 1.320 75 I HN 0.572 nan 8.210 nan 0.000 0.458 76 T N 4.022 118.661 114.554 0.142 0.000 2.893 76 T HA 0.354 4.704 4.350 0.000 0.000 0.291 76 T C -1.138 173.648 174.700 0.145 0.000 1.028 76 T CA -0.640 61.536 62.100 0.126 0.000 0.995 76 T CB 1.649 70.557 68.868 0.066 0.000 1.051 76 T HN 0.287 nan 8.240 nan 0.000 0.470 77 Y N 2.354 122.640 120.300 -0.023 0.000 2.353 77 Y HA 0.576 5.126 4.550 0.000 0.000 0.340 77 Y C -0.369 175.462 175.900 -0.115 0.000 0.972 77 Y CA -0.836 57.171 58.100 -0.156 0.000 1.157 77 Y CB 0.834 39.170 38.460 -0.205 0.000 1.157 77 Y HN 0.494 nan 8.280 nan 0.000 0.495 78 V N 9.850 129.422 119.914 -0.571 0.000 2.406 78 V HA 0.430 4.550 4.120 0.000 0.000 0.272 78 V C -2.157 173.601 176.094 -0.559 0.000 1.043 78 V CA -2.210 59.847 62.300 -0.406 0.000 0.915 78 V CB 1.323 32.993 31.823 -0.254 0.000 0.988 78 V HN 0.772 nan 8.190 nan 0.000 0.466 79 P HA 0.172 nan 4.420 nan 0.000 0.218 79 P C -0.131 177.101 177.300 -0.114 0.000 1.826 79 P CA -0.056 62.952 63.100 -0.153 0.000 0.946 79 P CB 0.541 32.243 31.700 0.004 0.000 1.728 80 V N 1.129 120.953 119.914 -0.150 0.000 2.811 80 V HA 0.041 4.161 4.120 0.000 0.000 0.302 80 V C 0.663 176.712 176.094 -0.076 0.000 1.063 80 V CA -0.363 61.877 62.300 -0.099 0.000 1.088 80 V CB 1.615 33.378 31.823 -0.100 0.000 0.982 80 V HN 0.036 nan 8.190 nan 0.000 0.485 81 V N 7.607 127.489 119.914 -0.052 0.000 2.673 81 V HA 0.198 4.318 4.120 0.000 0.000 0.303 81 V C 0.348 176.419 176.094 -0.039 0.000 1.046 81 V CA 0.245 62.522 62.300 -0.039 0.000 1.126 81 V CB 0.288 32.094 31.823 -0.030 0.000 0.934 81 V HN 1.151 nan 8.190 nan 0.000 0.487 82 Q N 3.944 123.724 119.800 -0.033 0.000 2.449 82 Q HA -0.149 4.191 4.340 0.000 0.000 0.300 82 Q C -0.383 175.597 176.000 -0.034 0.000 1.317 82 Q CA 1.110 56.896 55.803 -0.029 0.000 0.836 82 Q CB -0.501 28.223 28.738 -0.023 0.000 0.935 82 Q HN 0.918 nan 8.270 nan 0.000 0.305 83 E N -0.100 120.081 120.200 -0.032 0.000 2.440 83 E HA 0.741 5.091 4.350 0.000 0.000 0.263 83 E C -1.297 175.291 176.600 -0.020 0.000 0.938 83 E CA -0.969 55.410 56.400 -0.034 0.000 0.831 83 E CB 2.267 31.937 29.700 -0.050 0.000 1.456 83 E HN 0.158 nan 8.360 nan 0.000 0.427 84 V N 1.433 121.339 119.914 -0.014 0.000 2.487 84 V HA 0.587 4.707 4.120 0.000 0.000 0.298 84 V C -1.196 174.907 176.094 0.015 0.000 1.028 84 V CA -0.421 61.878 62.300 -0.002 0.000 0.860 84 V CB 1.528 33.348 31.823 -0.005 0.000 0.991 84 V HN 0.353 nan 8.190 nan 0.000 0.427 85 V N 5.961 125.887 119.914 0.021 0.000 2.914 85 V HA 0.708 4.828 4.120 0.000 0.000 0.314 85 V C -0.735 175.381 176.094 0.037 0.000 1.084 85 V CA -0.341 61.983 62.300 0.040 0.000 0.963 85 V CB 2.402 34.251 31.823 0.043 0.000 1.025 85 V HN 1.005 nan 8.190 nan 0.000 0.432 86 E N 2.748 122.979 120.200 0.052 0.000 2.241 86 E HA 0.694 5.044 4.350 0.000 0.000 0.263 86 E C -0.525 176.103 176.600 0.048 0.000 0.882 86 E CA -0.399 56.028 56.400 0.044 0.000 0.769 86 E CB 2.031 31.758 29.700 0.045 0.000 1.185 86 E HN 1.051 nan 8.360 nan 0.000 0.415 87 G N 2.471 111.293 108.800 0.036 0.000 2.442 87 G HA2 0.185 4.145 3.960 0.000 0.000 0.296 87 G HA3 0.185 4.145 3.960 0.000 0.000 0.296 87 G C -1.284 173.633 174.900 0.028 0.000 1.564 87 G CA -0.762 44.358 45.100 0.035 0.000 0.828 87 G HN 0.343 nan 8.290 nan 0.000 0.571 88 E N -0.250 119.967 120.200 0.029 0.000 2.242 88 E HA 0.432 4.782 4.350 0.000 0.000 0.275 88 E C -0.058 176.564 176.600 0.036 0.000 1.002 88 E CA -0.797 55.621 56.400 0.030 0.000 0.841 88 E CB 3.003 32.721 29.700 0.030 0.000 1.109 88 E HN 0.400 nan 8.360 nan 0.000 0.394 89 V N 3.901 123.840 119.914 0.042 0.000 2.637 89 V HA -0.060 4.060 4.120 0.000 0.000 0.296 89 V C 0.619 176.752 176.094 0.065 0.000 1.046 89 V CA 0.366 62.703 62.300 0.061 0.000 1.066 89 V CB 0.566 32.432 31.823 0.071 0.000 0.968 89 V HN 0.646 nan 8.190 nan 0.000 0.483 90 L N 4.922 126.188 121.223 0.073 0.000 2.121 90 L HA 0.280 4.620 4.340 0.000 0.000 0.200 90 L C 1.130 178.041 176.870 0.068 0.000 1.077 90 L CA 1.368 56.245 54.840 0.061 0.000 0.766 90 L CB -0.272 41.816 42.059 0.049 0.000 0.931 90 L HN 0.722 nan 8.230 nan 0.000 0.452 91 Q N -0.845 119.003 119.800 0.080 0.000 2.285 91 Q HA 0.415 4.755 4.340 0.000 0.000 0.269 91 Q C -1.470 174.596 176.000 0.109 0.000 1.030 91 Q CA -0.408 55.434 55.803 0.064 0.000 0.788 91 Q CB 3.247 31.984 28.738 -0.002 0.000 1.266 91 Q HN -0.064 nan 8.270 nan 0.000 0.438 92 V N 3.051 123.034 119.914 0.115 0.000 2.432 92 V HA 0.290 4.410 4.120 0.000 0.000 0.275 92 V C -1.035 175.128 176.094 0.114 0.000 1.043 92 V CA 0.171 62.564 62.300 0.154 0.000 0.925 92 V CB 1.302 33.219 31.823 0.157 0.000 0.985 92 V HN 0.742 nan 8.190 nan 0.000 0.466 93 D N 3.862 124.379 120.400 0.194 0.000 2.506 93 D HA 0.411 5.051 4.640 0.000 0.000 0.254 93 D C 0.541 176.941 176.300 0.166 0.000 1.089 93 D CA -0.527 53.563 54.000 0.150 0.000 1.050 93 D CB 0.872 41.755 40.800 0.139 0.000 1.221 93 D HN 0.518 nan 8.370 nan 0.000 0.589 94 N N -0.902 117.865 118.700 0.113 0.000 2.459 94 N HA -0.044 4.696 4.740 0.000 0.000 0.181 94 N C 0.818 176.301 175.510 -0.045 0.000 1.046 94 N CA 0.574 53.624 53.050 0.000 0.000 0.904 94 N CB -0.042 38.390 38.487 -0.091 0.000 0.964 94 N HN 0.364 nan 8.380 nan 0.000 0.444 95 Y N -0.468 119.898 120.300 0.110 0.000 2.373 95 Y HA 0.148 4.698 4.550 0.000 0.000 0.293 95 Y C 1.859 177.720 175.900 -0.065 0.000 1.129 95 Y CA 0.881 59.031 58.100 0.084 0.000 1.226 95 Y CB 0.125 38.762 38.460 0.294 0.000 1.000 95 Y HN 0.093 nan 8.280 nan 0.000 0.549 96 G N -0.548 108.358 108.800 0.175 0.000 2.451 96 G HA2 0.044 4.004 3.960 0.000 0.000 0.083 96 G HA3 0.044 4.004 3.960 0.000 0.000 0.083 96 G C -1.340 173.618 174.900 0.097 0.000 1.107 96 G CA -0.672 44.444 45.100 0.027 0.000 1.117 96 G HN -0.094 nan 8.290 nan 0.000 0.454 97 I N 0.938 121.498 120.570 -0.017 0.000 2.404 97 I HA 0.556 4.726 4.170 0.000 0.000 0.293 97 I C -1.192 174.865 176.117 -0.100 0.000 0.992 97 I CA -0.563 60.752 61.300 0.026 0.000 1.149 97 I CB 1.826 39.816 38.000 -0.016 0.000 1.315 97 I HN 0.230 nan 8.210 nan 0.000 0.446 98 F N 6.369 126.330 119.950 0.018 0.000 2.359 98 F HA 0.398 4.925 4.527 0.000 0.000 0.369 98 F C -0.049 175.754 175.800 0.005 0.000 1.084 98 F CA -0.637 57.368 58.000 0.009 0.000 1.096 98 F CB 1.505 40.508 39.000 0.005 0.000 1.335 98 F HN 0.077 nan 8.300 nan 0.000 0.457 99 V N 4.972 124.933 119.914 0.079 0.000 2.459 99 V HA 0.415 4.535 4.120 0.000 0.000 0.295 99 V C -0.173 175.943 176.094 0.037 0.000 1.029 99 V CA -0.650 61.682 62.300 0.053 0.000 0.874 99 V CB 1.375 33.210 31.823 0.019 0.000 0.985 99 V HN 0.647 nan 8.190 nan 0.000 0.438 100 N N 4.930 123.650 118.700 0.035 0.000 2.475 100 N HA 0.172 4.912 4.740 0.000 0.000 0.267 100 N C 0.140 175.645 175.510 -0.008 0.000 1.169 100 N CA -0.175 52.880 53.050 0.008 0.000 0.947 100 N CB 1.480 39.972 38.487 0.009 0.000 1.061 100 N HN 0.574 nan 8.380 nan 0.000 0.466 101 L N 2.259 123.453 121.223 -0.049 0.000 2.592 101 L HA 0.256 4.596 4.340 0.000 0.000 0.227 101 L C 1.602 178.405 176.870 -0.113 0.000 1.127 101 L CA 0.227 55.031 54.840 -0.060 0.000 0.884 101 L CB -0.005 42.015 42.059 -0.066 0.000 1.065 101 L HN 0.874 nan 8.230 nan 0.000 0.457 102 G N -0.336 108.396 108.800 -0.113 0.000 1.676 102 G HA2 -0.159 3.801 3.960 0.000 0.000 0.199 102 G HA3 -0.159 3.801 3.960 0.000 0.000 0.199 102 G C -1.647 173.175 174.900 -0.130 0.000 1.990 102 G CA 0.147 45.201 45.100 -0.078 0.000 1.393 102 G HN 0.064 nan 8.290 nan 0.000 0.449 103 P HA 0.374 nan 4.420 nan 0.000 0.245 103 P C 0.729 177.920 177.300 -0.183 0.000 1.203 103 P CA 0.623 63.607 63.100 -0.192 0.000 0.792 103 P CB 0.334 31.913 31.700 -0.201 0.000 0.997 104 M N -0.438 119.011 119.600 -0.251 0.000 2.777 104 M HA 0.342 4.822 4.480 0.000 0.000 0.307 104 M C -0.793 175.462 176.300 -0.074 0.000 1.228 104 M CA -0.795 54.422 55.300 -0.139 0.000 0.871 104 M CB 1.738 34.259 32.600 -0.131 0.000 1.721 104 M HN -0.308 nan 8.290 nan 0.000 0.487 105 D N 0.672 121.061 120.400 -0.018 0.000 2.185 105 D HA 0.493 5.133 4.640 0.000 0.000 0.247 105 D C -0.320 175.987 176.300 0.011 0.000 1.027 105 D CA -0.157 53.860 54.000 0.028 0.000 0.861 105 D CB 1.748 42.600 40.800 0.087 0.000 1.202 105 D HN 0.740 nan 8.370 nan 0.000 0.453 106 G N 0.248 109.047 108.800 -0.001 0.000 2.400 106 G HA2 0.497 4.457 3.960 0.000 0.000 0.301 106 G HA3 0.497 4.457 3.960 0.000 0.000 0.301 106 G C -0.357 174.390 174.900 -0.256 0.000 1.154 106 G CA -0.413 44.638 45.100 -0.082 0.000 0.852 106 G HN 0.301 nan 8.290 nan 0.000 0.511 107 L N 2.357 123.397 121.223 -0.305 0.000 2.861 107 L HA 0.210 4.550 4.340 0.000 0.000 0.290 107 L C 0.346 177.021 176.870 -0.325 0.000 1.346 107 L CA -0.291 54.235 54.840 -0.523 0.000 0.779 107 L CB 1.331 43.200 42.059 -0.317 0.000 1.143 107 L HN 0.405 nan 8.230 nan 0.000 0.548 108 V N 0.849 120.599 119.914 -0.273 0.000 2.479 108 V HA 0.131 4.251 4.120 0.000 0.000 0.281 108 V C 0.518 176.564 176.094 -0.080 0.000 1.031 108 V CA -0.043 62.180 62.300 -0.128 0.000 1.038 108 V CB 0.399 32.161 31.823 -0.101 0.000 0.981 108 V HN 0.477 nan 8.190 nan 0.000 0.478 109 H N 5.919 124.939 119.070 -0.083 0.000 2.671 109 H HA 0.168 4.724 4.556 0.000 0.000 0.372 109 H C 0.995 176.325 175.328 0.003 0.000 1.227 109 H CA -0.244 55.795 56.048 -0.015 0.000 1.426 109 H CB 1.371 31.141 29.762 0.013 0.000 1.480 109 H HN 0.623 nan 8.280 nan 0.000 0.611 110 I N 1.625 121.907 120.570 -0.480 0.000 2.142 110 I HA -0.280 3.890 4.170 0.000 0.000 0.240 110 I C 2.626 178.766 176.117 0.038 0.000 1.078 110 I CA 1.709 62.883 61.300 -0.210 0.000 1.343 110 I CB -1.296 36.555 38.000 -0.248 0.000 1.046 110 I HN 0.572 nan 8.210 nan 0.000 0.405 111 S N 0.135 115.968 115.700 0.223 0.000 2.474 111 S HA -0.159 4.311 4.470 0.000 0.000 0.235 111 S C 1.680 176.387 174.600 0.179 0.000 0.997 111 S CA 0.601 58.952 58.200 0.251 0.000 0.949 111 S CB -0.451 62.914 63.200 0.275 0.000 0.766 111 S HN 0.527 nan 8.310 nan 0.000 0.517 112 Q N 0.245 120.152 119.800 0.178 0.000 2.472 112 Q HA 0.270 4.610 4.340 0.000 0.000 0.208 112 Q C -0.098 175.914 176.000 0.020 0.000 0.958 112 Q CA 0.456 56.309 55.803 0.083 0.000 0.932 112 Q CB -0.105 28.681 28.738 0.079 0.000 1.007 112 Q HN 0.655 nan 8.270 nan 0.000 0.508 113 I N 1.024 121.600 120.570 0.009 0.000 2.395 113 I HA 0.131 4.301 4.170 0.000 0.000 0.282 113 I C 0.068 176.183 176.117 -0.003 0.000 1.107 113 I CA -0.322 60.943 61.300 -0.058 0.000 1.210 113 I CB 1.079 39.009 38.000 -0.116 0.000 1.456 113 I HN -0.177 nan 8.210 nan 0.000 0.504 114 T N 1.181 115.756 114.554 0.036 0.000 2.918 114 T HA 0.258 4.609 4.350 0.000 0.000 0.283 114 T C 0.203 174.993 174.700 0.150 0.000 1.001 114 T CA 0.117 62.297 62.100 0.133 0.000 1.041 114 T CB 1.786 70.719 68.868 0.107 0.000 1.028 114 T HN 0.621 nan 8.240 nan 0.000 0.511 115 D N -0.254 120.296 120.400 0.250 0.000 2.135 115 D HA 0.198 4.838 4.640 0.000 0.000 0.318 115 D C 0.599 177.016 176.300 0.195 0.000 1.109 115 D CA 0.149 54.305 54.000 0.260 0.000 0.952 115 D CB 0.759 41.763 40.800 0.339 0.000 1.816 115 D HN 0.491 nan 8.370 nan 0.000 0.528 116 D N -1.305 119.200 120.400 0.175 0.000 3.045 116 D HA 0.163 4.803 4.640 0.000 0.000 0.196 116 D C 0.395 176.717 176.300 0.038 0.000 1.520 116 D CA 0.739 54.789 54.000 0.084 0.000 1.466 116 D CB 0.281 41.115 40.800 0.057 0.000 1.152 116 D HN 0.007 nan 8.370 nan 0.000 0.254 117 T N 0.659 115.203 114.554 -0.017 0.000 3.228 117 T HA 0.322 4.672 4.350 0.000 0.000 0.278 117 T C 0.994 175.670 174.700 -0.040 0.000 1.014 117 T CA -0.130 61.948 62.100 -0.038 0.000 0.904 117 T CB 1.065 69.892 68.868 -0.069 0.000 1.110 117 T HN 0.015 nan 8.240 nan 0.000 0.541 118 L N -0.782 120.450 121.223 0.014 0.000 4.596 118 L HA -0.250 4.090 4.340 0.000 0.000 0.380 118 L C 0.598 177.491 176.870 0.038 0.000 0.745 118 L CA 1.618 56.507 54.840 0.082 0.000 2.543 118 L CB -1.127 40.975 42.059 0.072 0.000 0.940 118 L HN 0.321 nan 8.230 nan 0.000 0.663 119 K N 0.554 120.871 120.400 -0.138 0.000 2.402 119 K HA 0.365 4.685 4.320 0.000 0.000 0.285 119 K C -1.056 175.300 176.600 -0.407 0.000 1.054 119 K CA 0.326 56.512 56.287 -0.168 0.000 1.001 119 K CB 0.079 32.489 32.500 -0.150 0.000 0.946 119 K HN 0.108 nan 8.250 nan 0.000 0.473 120 Y N 0.892 121.200 120.300 0.014 0.000 2.479 120 Y HA 0.265 4.815 4.550 0.000 0.000 0.338 120 Y C -0.540 175.353 175.900 -0.011 0.000 1.055 120 Y CA -1.069 57.034 58.100 0.006 0.000 1.023 120 Y CB 2.243 40.708 38.460 0.008 0.000 1.287 120 Y HN 0.500 nan 8.280 nan 0.000 0.447 121 D N 1.785 122.275 120.400 0.150 0.000 2.780 121 D HA 0.303 4.943 4.640 0.000 0.000 0.242 121 D C -1.130 175.211 176.300 0.067 0.000 1.135 121 D CA -0.593 53.449 54.000 0.070 0.000 0.859 121 D CB 1.851 42.669 40.800 0.030 0.000 1.530 121 D HN 0.457 nan 8.370 nan 0.000 0.493 122 N N 0.101 118.822 118.700 0.034 0.000 2.472 122 N HA 0.385 5.125 4.740 0.000 0.000 0.289 122 N C -0.743 174.778 175.510 0.018 0.000 1.156 122 N CA -0.450 52.620 53.050 0.034 0.000 0.940 122 N CB 2.328 40.831 38.487 0.027 0.000 1.200 122 N HN 0.114 nan 8.380 nan 0.000 0.511 123 V N 1.547 121.477 119.914 0.027 0.000 2.472 123 V HA 0.298 4.418 4.120 0.000 0.000 0.290 123 V C 1.177 177.273 176.094 0.003 0.000 1.037 123 V CA -0.482 61.828 62.300 0.016 0.000 0.908 123 V CB 1.289 33.127 31.823 0.025 0.000 0.985 123 V HN 0.627 nan 8.190 nan 0.000 0.454 124 R N 3.275 123.767 120.500 -0.013 0.000 2.297 124 R HA 0.102 4.442 4.340 0.000 0.000 0.197 124 R C 1.920 178.202 176.300 -0.030 0.000 0.943 124 R CA 0.814 56.895 56.100 -0.032 0.000 1.038 124 R CB -0.008 30.270 30.300 -0.036 0.000 0.957 124 R HN 0.974 nan 8.270 nan 0.000 0.484 125 G N 1.168 109.963 108.800 -0.009 0.000 2.446 125 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 125 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 125 G C 1.149 176.051 174.900 0.004 0.000 1.168 125 G CA 0.752 45.851 45.100 -0.000 0.000 0.771 125 G HN 0.187 nan 8.290 nan 0.000 0.551 126 I N 0.093 120.678 120.570 0.025 0.000 3.956 126 I HA 0.301 4.471 4.170 0.000 0.000 0.333 126 I C 1.329 177.418 176.117 -0.047 0.000 1.302 126 I CA -0.032 61.306 61.300 0.063 0.000 1.122 126 I CB 0.207 38.305 38.000 0.164 0.000 1.013 126 I HN 0.158 nan 8.210 nan 0.000 0.405 127 I N -1.946 118.562 120.570 -0.103 0.000 4.124 127 I HA -0.388 3.782 4.170 0.000 0.000 0.108 127 I C 0.428 176.410 176.117 -0.225 0.000 0.470 127 I CA 0.956 62.120 61.300 -0.227 0.000 1.213 127 I CB -1.564 36.208 38.000 -0.381 0.000 1.074 127 I HN 0.003 nan 8.210 nan 0.000 0.185 128 F N 2.002 121.957 119.950 0.009 0.000 2.450 128 F HA 0.442 4.969 4.527 0.000 0.000 0.339 128 F C 1.529 177.336 175.800 0.012 0.000 1.146 128 F CA 0.393 58.400 58.000 0.012 0.000 1.267 128 F CB 0.328 39.334 39.000 0.011 0.000 1.178 128 F HN -0.011 nan 8.300 nan 0.000 0.585 129 G N 1.736 110.668 108.800 0.221 0.000 2.339 129 G HA2 0.460 4.420 3.960 0.000 0.000 0.287 129 G HA3 0.460 4.420 3.960 0.000 0.000 0.287 129 G C -1.102 173.853 174.900 0.093 0.000 1.163 129 G CA -0.497 44.673 45.100 0.117 0.000 0.872 129 G HN 0.669 nan 8.290 nan 0.000 0.464 130 E N 1.459 121.702 120.200 0.072 0.000 2.199 130 E HA 0.326 4.676 4.350 0.000 0.000 0.265 130 E C -0.693 175.942 176.600 0.058 0.000 0.882 130 E CA -0.609 55.826 56.400 0.059 0.000 0.759 130 E CB 2.470 32.211 29.700 0.068 0.000 1.148 130 E HN 0.355 nan 8.360 nan 0.000 0.412 131 K N 1.873 122.289 120.400 0.027 0.000 2.540 131 K HA 0.256 4.576 4.320 0.000 0.000 0.218 131 K C -0.879 175.797 176.600 0.126 0.000 1.017 131 K CA -0.407 55.893 56.287 0.022 0.000 1.029 131 K CB 1.259 33.561 32.500 -0.329 0.000 1.348 131 K HN 0.493 nan 8.250 nan 0.000 0.508 132 S N 2.710 118.532 115.700 0.205 0.000 3.386 132 S HA -0.176 4.294 4.470 0.000 0.000 0.403 132 S C 0.009 174.668 174.600 0.099 0.000 0.893 132 S CA 0.972 59.274 58.200 0.170 0.000 1.336 132 S CB -1.098 62.252 63.200 0.249 0.000 0.925 132 S HN 0.860 nan 8.310 nan 0.000 0.589 133 K N -1.369 119.070 120.400 0.066 0.000 3.209 133 K HA -0.233 4.087 4.320 0.000 0.000 0.289 133 K C -0.212 176.403 176.600 0.026 0.000 1.191 133 K CA 1.493 57.803 56.287 0.038 0.000 0.851 133 K CB -0.795 31.723 32.500 0.030 0.000 1.242 133 K HN 0.627 nan 8.250 nan 0.000 0.480 134 K N 0.660 121.078 120.400 0.030 0.000 2.427 134 K HA 0.361 4.681 4.320 0.000 0.000 0.252 134 K C -0.900 175.708 176.600 0.012 0.000 0.931 134 K CA -0.761 55.536 56.287 0.016 0.000 0.793 134 K CB 2.900 35.413 32.500 0.021 0.000 1.211 134 K HN -0.030 nan 8.250 nan 0.000 0.426 135 V N 5.359 125.277 119.914 0.007 0.000 2.427 135 V HA 0.286 4.407 4.120 0.000 0.000 0.268 135 V C -0.922 175.179 176.094 0.012 0.000 1.046 135 V CA -0.013 62.287 62.300 0.001 0.000 0.970 135 V CB -0.093 31.717 31.823 -0.022 0.000 1.001 135 V HN 0.557 nan 8.190 nan 0.000 0.476 136 I N 7.536 128.113 120.570 0.011 0.000 2.698 136 I HA 0.487 4.657 4.170 0.000 0.000 0.276 136 I C -0.138 176.004 176.117 0.042 0.000 1.166 136 I CA 0.066 61.374 61.300 0.015 0.000 1.101 136 I CB 1.222 39.210 38.000 -0.019 0.000 1.305 136 I HN 0.838 nan 8.210 nan 0.000 0.526 137 Q N 2.845 122.675 119.800 0.051 0.000 2.816 137 Q HA 0.684 5.024 4.340 0.000 0.000 0.351 137 Q C -0.010 176.049 176.000 0.098 0.000 0.761 137 Q CA -1.149 54.726 55.803 0.120 0.000 0.852 137 Q CB 1.043 29.903 28.738 0.203 0.000 1.280 137 Q HN 0.063 nan 8.270 nan 0.000 0.513 138 K N -1.015 119.503 120.400 0.197 0.000 1.939 138 K HA -0.191 4.129 4.320 0.000 0.000 0.165 138 K C -0.147 176.522 176.600 0.115 0.000 1.508 138 K CA 1.552 57.932 56.287 0.155 0.000 0.525 138 K CB -1.536 30.956 32.500 -0.015 0.000 0.615 138 K HN 1.000 nan 8.250 nan 0.000 0.888 139 G N 1.663 110.504 108.800 0.069 0.000 4.782 139 G HA2 0.419 4.379 3.960 0.000 0.000 0.327 139 G HA3 0.419 4.379 3.960 0.000 0.000 0.327 139 G C -1.201 173.722 174.900 0.038 0.000 1.466 139 G CA -0.295 44.840 45.100 0.058 0.000 1.017 139 G HN 0.308 nan 8.290 nan 0.000 0.543 140 D N 0.643 121.065 120.400 0.035 0.000 2.388 140 D HA 0.329 4.969 4.640 0.000 0.000 0.254 140 D C 0.493 176.810 176.300 0.028 0.000 1.111 140 D CA -0.296 53.720 54.000 0.027 0.000 0.993 140 D CB 1.156 41.971 40.800 0.025 0.000 1.118 140 D HN -0.076 nan 8.370 nan 0.000 0.502 141 K N 0.286 120.703 120.400 0.028 0.000 2.382 141 K HA 0.381 4.701 4.320 0.000 0.000 0.275 141 K C -0.733 175.880 176.600 0.023 0.000 1.009 141 K CA -0.148 56.156 56.287 0.028 0.000 0.970 141 K CB 1.151 33.671 32.500 0.032 0.000 0.934 141 K HN 0.152 nan 8.250 nan 0.000 0.479 142 V N 3.167 123.090 119.914 0.014 0.000 3.120 142 V HA 0.439 4.559 4.120 0.000 0.000 0.303 142 V C -1.407 174.682 176.094 -0.008 0.000 1.238 142 V CA -0.855 61.441 62.300 -0.006 0.000 1.008 142 V CB 2.453 34.266 31.823 -0.017 0.000 1.064 142 V HN 0.759 nan 8.190 nan 0.000 0.434 143 R N 2.602 123.084 120.500 -0.030 0.000 2.574 143 R HA 0.886 5.226 4.340 0.000 0.000 0.288 143 R C -0.992 175.280 176.300 -0.047 0.000 1.004 143 R CA -0.175 55.912 56.100 -0.023 0.000 0.895 143 R CB 2.095 32.391 30.300 -0.006 0.000 1.191 143 R HN 0.977 nan 8.270 nan 0.000 0.444 144 A N 2.567 125.368 122.820 -0.032 0.000 2.602 144 A HA 0.689 5.009 4.320 0.000 0.000 0.290 144 A C -1.365 176.205 177.584 -0.023 0.000 1.114 144 A CA -0.919 51.094 52.037 -0.041 0.000 0.683 144 A CB 1.672 20.641 19.000 -0.053 0.000 1.281 144 A HN 0.669 nan 8.150 nan 0.000 0.416 145 R N 0.057 120.542 120.500 -0.025 0.000 2.494 145 R HA 0.556 4.896 4.340 0.000 0.000 0.305 145 R C -0.611 175.677 176.300 -0.021 0.000 0.959 145 R CA -0.665 55.424 56.100 -0.018 0.000 0.864 145 R CB 2.138 32.428 30.300 -0.015 0.000 1.159 145 R HN 0.582 nan 8.270 nan 0.000 0.446 146 V N 4.676 124.579 119.914 -0.018 0.000 2.843 146 V HA 0.018 4.138 4.120 0.000 0.000 0.305 146 V C 0.580 176.662 176.094 -0.021 0.000 1.065 146 V CA 0.518 62.807 62.300 -0.019 0.000 1.116 146 V CB 0.484 32.299 31.823 -0.013 0.000 0.968 146 V HN 0.730 nan 8.190 nan 0.000 0.487 147 I N 3.618 124.175 120.570 -0.022 0.000 3.570 147 I HA 0.179 4.349 4.170 0.000 0.000 0.270 147 I C 0.978 177.083 176.117 -0.020 0.000 1.162 147 I CA 0.984 62.271 61.300 -0.021 0.000 1.413 147 I CB 0.029 38.017 38.000 -0.020 0.000 1.437 147 I HN 0.764 nan 8.210 nan 0.000 0.457 148 S N 1.125 116.813 115.700 -0.021 0.000 2.537 148 S HA 0.649 5.119 4.470 0.000 0.000 0.301 148 S C -0.625 173.966 174.600 -0.015 0.000 1.092 148 S CA -0.539 57.649 58.200 -0.019 0.000 1.048 148 S CB 2.774 65.961 63.200 -0.021 0.000 1.053 148 S HN -0.022 nan 8.310 nan 0.000 0.501 149 V N 1.496 121.402 119.914 -0.013 0.000 2.443 149 V HA 0.801 4.921 4.120 0.000 0.000 0.293 149 V C -0.550 175.541 176.094 -0.005 0.000 1.021 149 V CA -0.430 61.866 62.300 -0.007 0.000 0.848 149 V CB 0.913 32.729 31.823 -0.011 0.000 0.998 149 V HN 1.370 nan 8.190 nan 0.000 0.424 150 A N 5.323 128.143 122.820 -0.001 0.000 2.483 150 A HA 0.844 5.164 4.320 0.000 0.000 0.308 150 A C -0.214 177.372 177.584 0.004 0.000 1.291 150 A CA 0.007 52.043 52.037 -0.001 0.000 0.774 150 A CB 0.871 19.869 19.000 -0.003 0.000 1.134 150 A HN 1.436 nan 8.150 nan 0.000 0.471 151 S N 0.837 116.540 115.700 0.005 0.000 2.619 151 S HA 0.693 5.163 4.470 0.000 0.000 0.280 151 S C -0.419 174.184 174.600 0.005 0.000 1.150 151 S CA -0.568 57.637 58.200 0.008 0.000 0.978 151 S CB 1.271 64.481 63.200 0.016 0.000 1.041 151 S HN 0.468 nan 8.310 nan 0.000 0.485 152 T N 2.558 117.114 114.554 0.003 0.000 2.845 152 T HA 0.608 4.958 4.350 0.000 0.000 0.288 152 T C 0.157 174.857 174.700 -0.000 0.000 0.980 152 T CA -0.530 61.570 62.100 -0.000 0.000 1.071 152 T CB 1.492 70.359 68.868 -0.003 0.000 0.941 152 T HN 0.751 nan 8.240 nan 0.000 0.487 158 P HA 0.692 nan 4.420 nan 0.000 0.284 158 P C -0.920 176.389 177.300 0.014 0.000 1.258 158 P CA -0.607 62.502 63.100 0.015 0.000 0.824 158 P CB 1.513 33.228 31.700 0.024 0.000 1.038 159 R N 1.027 121.536 120.500 0.015 0.000 2.668 159 R HA 0.620 4.960 4.340 0.000 0.000 0.272 159 R C -1.155 175.150 176.300 0.009 0.000 1.019 159 R CA -0.776 55.330 56.100 0.010 0.000 0.894 159 R CB 1.807 32.110 30.300 0.004 0.000 1.228 159 R HN 0.387 nan 8.270 nan 0.000 0.460 160 I N 1.821 122.390 120.570 -0.001 0.000 2.499 160 I HA 0.477 4.647 4.170 0.000 0.000 0.288 160 I C -0.610 175.483 176.117 -0.039 0.000 1.048 160 I CA -0.610 60.688 61.300 -0.004 0.000 1.062 160 I CB 1.795 39.808 38.000 0.021 0.000 1.238 160 I HN 0.721 nan 8.210 nan 0.000 0.426 161 A N 7.470 130.266 122.820 -0.039 0.000 2.331 161 A HA 0.903 5.223 4.320 0.000 0.000 0.320 161 A C -0.906 176.651 177.584 -0.045 0.000 1.138 161 A CA -0.358 51.645 52.037 -0.058 0.000 0.790 161 A CB 1.266 20.237 19.000 -0.049 0.000 1.206 161 A HN 0.544 nan 8.150 nan 0.000 0.470 162 L N 0.729 121.919 121.223 -0.055 0.000 2.286 162 L HA 0.880 5.220 4.340 0.000 0.000 0.265 162 L C 0.158 177.006 176.870 -0.037 0.000 1.012 162 L CA -0.376 54.438 54.840 -0.043 0.000 0.818 162 L CB 2.274 44.304 42.059 -0.048 0.000 1.337 162 L HN 0.643 nan 8.230 nan 0.000 0.438 163 T N 0.706 115.239 114.554 -0.035 0.000 2.982 163 T HA 0.658 5.008 4.350 0.000 0.000 0.321 163 T C -0.911 173.760 174.700 -0.048 0.000 1.229 163 T CA -0.508 61.573 62.100 -0.031 0.000 1.044 163 T CB 1.562 70.420 68.868 -0.017 0.000 1.184 163 T HN 0.415 nan 8.240 nan 0.000 0.477 164 M N 2.843 122.403 119.600 -0.068 0.000 2.053 164 M HA 0.492 4.972 4.480 0.000 0.000 0.297 164 M C 0.689 176.929 176.300 -0.099 0.000 0.921 164 M CA -0.593 54.641 55.300 -0.110 0.000 0.918 164 M CB 2.190 34.673 32.600 -0.196 0.000 1.499 164 M HN 0.425 nan 8.290 nan 0.000 0.422 165 R N 0.355 120.817 120.500 -0.062 0.000 2.435 165 R HA 0.237 4.578 4.340 0.000 0.000 0.221 165 R C -0.000 176.282 176.300 -0.030 0.000 0.885 165 R CA 0.153 56.233 56.100 -0.034 0.000 1.018 165 R CB 0.956 31.256 30.300 -0.001 0.000 1.259 165 R HN 0.660 nan 8.270 nan 0.000 0.597 166 Q N 1.765 121.553 119.800 -0.020 0.000 2.259 166 Q HA 0.174 4.514 4.340 0.000 0.000 0.249 166 Q C -1.765 174.168 176.000 -0.110 0.000 0.914 166 Q CA -1.917 53.885 55.803 -0.002 0.000 0.904 166 Q CB 1.392 30.238 28.738 0.180 0.000 1.213 166 Q HN -0.066 nan 8.270 nan 0.000 0.428 167 P HA -0.176 nan 4.420 nan 0.000 0.231 167 P C 0.002 177.237 177.300 -0.108 0.000 1.158 167 P CA 1.361 64.408 63.100 -0.090 0.000 0.763 167 P CB 0.114 31.741 31.700 -0.121 0.000 0.805 168 Y N -0.823 119.510 120.300 0.056 0.000 2.561 168 Y HA 0.088 4.638 4.550 0.000 0.000 0.291 168 Y C 1.301 177.191 175.900 -0.018 0.000 1.141 168 Y CA -0.030 58.096 58.100 0.044 0.000 1.303 168 Y CB -0.657 37.818 38.460 0.025 0.000 1.015 168 Y HN -0.133 nan 8.280 nan 0.000 0.547 169 L N -0.803 120.411 121.223 -0.014 0.000 2.331 169 L HA 0.757 5.097 4.340 0.000 0.000 0.275 169 L C 0.664 177.311 176.870 -0.373 0.000 1.022 169 L CA 0.229 54.994 54.840 -0.126 0.000 0.812 169 L CB 1.541 43.531 42.059 -0.114 0.000 1.257 169 L HN 0.241 nan 8.230 nan 0.000 0.435 170 G N 1.024 109.654 108.800 -0.283 0.000 2.247 170 G HA2 -0.026 3.934 3.960 0.000 0.000 0.229 170 G HA3 -0.026 3.934 3.960 0.000 0.000 0.229 170 G C -1.024 173.799 174.900 -0.128 0.000 1.345 170 G CA -0.935 43.934 45.100 -0.386 0.000 1.100 170 G HN 0.420 nan 8.290 nan 0.000 0.473 171 K N -0.448 119.935 120.400 -0.029 0.000 2.149 171 K HA 0.431 4.752 4.320 0.000 0.000 0.245 171 K C 1.163 177.848 176.600 0.141 0.000 1.024 171 K CA -0.536 55.806 56.287 0.091 0.000 0.899 171 K CB 0.833 33.426 32.500 0.155 0.000 1.038 171 K HN 0.218 nan 8.250 nan 0.000 0.496 172 L N 1.737 123.021 121.223 0.102 0.000 2.313 172 L HA -0.079 4.261 4.340 0.000 0.000 0.214 172 L C 1.737 178.669 176.870 0.103 0.000 1.119 172 L CA 1.632 56.529 54.840 0.095 0.000 0.809 172 L CB -0.289 41.806 42.059 0.061 0.000 0.933 172 L HN 0.650 nan 8.230 nan 0.000 0.449 173 E N -2.417 117.849 120.200 0.110 0.000 2.299 173 E HA -0.203 4.147 4.350 0.000 0.000 0.193 173 E C 1.790 178.455 176.600 0.108 0.000 0.998 173 E CA 0.440 56.890 56.400 0.083 0.000 0.851 173 E CB -0.100 29.635 29.700 0.058 0.000 0.795 173 E HN 0.512 nan 8.360 nan 0.000 0.492 174 W N 0.973 122.268 121.300 -0.009 0.000 2.402 174 W HA -0.127 4.533 4.660 0.000 0.000 0.286 174 W C 1.614 178.127 176.519 -0.010 0.000 1.221 174 W CA 0.944 58.281 57.345 -0.013 0.000 1.257 174 W CB 0.303 29.753 29.460 -0.016 0.000 1.120 174 W HN 0.017 nan 8.180 nan 0.000 0.551 175 I N -1.721 119.020 120.570 0.286 0.000 2.628 175 I HA -0.103 4.067 4.170 0.000 0.000 0.255 175 I C 2.327 178.490 176.117 0.077 0.000 1.119 175 I CA 1.335 62.755 61.300 0.200 0.000 1.448 175 I CB -1.873 36.247 38.000 0.201 0.000 1.133 175 I HN -0.153 nan 8.210 nan 0.000 0.438 176 T N 0.984 115.574 114.554 0.061 0.000 2.962 176 T HA -0.092 4.258 4.350 0.000 0.000 0.270 176 T C 1.111 175.808 174.700 -0.006 0.000 1.088 176 T CA 0.935 63.052 62.100 0.029 0.000 1.127 176 T CB 0.010 68.896 68.868 0.030 0.000 0.883 176 T HN 0.326 nan 8.240 nan 0.000 0.493 177 Q N 0.000 119.778 119.800 -0.036 0.000 2.315 177 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 177 Q CA 0.000 55.761 55.803 -0.070 0.000 1.022 177 Q CB 0.000 28.670 28.738 -0.113 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481