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 2p9p_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APRETKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDP DATA SEQUENCE QNDKPSKWWT CFVKRQFMNK SLSG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.862 177.300 -0.730 0.000 1.155 2 P CA 0.000 62.997 63.100 -0.171 0.000 0.800 2 P CB 0.000 31.616 31.700 -0.140 0.000 0.726 3 A N -0.496 121.627 122.820 -1.162 0.000 2.466 3 A HA 0.424 4.746 4.320 0.004 0.000 0.238 3 A C -0.844 176.299 177.584 -0.734 0.000 1.074 3 A CA 0.449 51.667 52.037 -1.364 0.000 0.774 3 A CB -0.532 17.867 19.000 -1.002 0.000 1.015 3 A HN 0.342 nan 8.150 nan 0.000 0.498 4 Y N 0.854 120.945 120.300 -0.349 0.000 2.327 4 Y HA 0.398 4.951 4.550 0.004 0.000 0.336 4 Y C 0.535 176.276 175.900 -0.264 0.000 1.035 4 Y CA 0.355 58.216 58.100 -0.398 0.000 1.165 4 Y CB 0.792 38.720 38.460 -0.888 0.000 1.181 4 Y HN 0.692 nan 8.280 nan 0.000 0.494 5 H N -0.296 118.659 119.070 -0.193 0.000 2.496 5 H HA 0.353 4.910 4.556 0.003 0.000 0.342 5 H C -0.293 175.078 175.328 0.073 0.000 1.170 5 H CA -0.954 55.082 56.048 -0.020 0.000 1.274 5 H CB 1.493 31.218 29.762 -0.062 0.000 1.538 5 H HN 0.500 nan 8.280 nan 0.000 0.542 6 S N 0.184 116.029 115.700 0.241 0.000 2.545 6 S HA 0.204 4.676 4.470 0.004 0.000 0.275 6 S C 0.298 175.023 174.600 0.208 0.000 1.299 6 S CA -0.396 57.951 58.200 0.245 0.000 1.048 6 S CB 0.108 63.426 63.200 0.197 0.000 0.938 6 S HN 0.683 nan 8.310 nan 0.000 0.496 7 S N 4.812 120.631 115.700 0.199 0.000 2.588 7 S HA 0.298 4.770 4.470 0.004 0.000 0.245 7 S C 0.659 175.324 174.600 0.109 0.000 1.021 7 S CA -0.549 57.738 58.200 0.144 0.000 1.006 7 S CB -0.277 63.009 63.200 0.143 0.000 0.830 7 S HN 0.710 nan 8.310 nan 0.000 0.468 8 L N 0.317 121.606 121.223 0.110 0.000 2.628 8 L HA 0.430 4.772 4.340 0.004 0.000 0.229 8 L C 0.536 177.449 176.870 0.071 0.000 1.137 8 L CA -0.087 54.804 54.840 0.084 0.000 0.909 8 L CB -0.261 41.852 42.059 0.089 0.000 1.137 8 L HN 0.367 nan 8.230 nan 0.000 0.470 9 M N 1.305 120.949 119.600 0.073 0.000 2.266 9 M HA 0.183 4.665 4.480 0.004 0.000 0.340 9 M C -0.290 176.036 176.300 0.043 0.000 1.486 9 M CA 0.280 55.615 55.300 0.058 0.000 1.209 9 M CB -0.096 32.541 32.600 0.062 0.000 1.714 9 M HN -0.027 nan 8.290 nan 0.000 0.459 10 D N 5.898 126.318 120.400 0.034 0.000 2.332 10 D HA 0.327 4.970 4.640 0.004 0.000 0.252 10 D C -1.864 174.447 176.300 0.019 0.000 1.050 10 D CA -1.265 52.749 54.000 0.024 0.000 0.970 10 D CB 1.509 42.320 40.800 0.020 0.000 1.141 10 D HN 0.337 nan 8.370 nan 0.000 0.485 11 P HA -0.030 nan 4.420 nan 0.000 0.229 11 P C 0.400 177.704 177.300 0.006 0.000 1.160 11 P CA 0.777 63.883 63.100 0.011 0.000 0.777 11 P CB 0.242 31.948 31.700 0.009 0.000 0.814 12 D N -2.034 118.370 120.400 0.005 0.000 2.427 12 D HA 0.030 4.673 4.640 0.004 0.000 0.224 12 D C -0.334 175.965 176.300 -0.002 0.000 1.157 12 D CA 0.011 54.011 54.000 0.001 0.000 0.828 12 D CB -0.506 40.294 40.800 0.000 0.000 0.974 12 D HN -0.039 nan 8.370 nan 0.000 0.498 13 T N 1.408 115.963 114.554 0.001 0.000 2.856 13 T HA 0.210 4.562 4.350 0.004 0.000 0.292 13 T C 0.312 175.005 174.700 -0.012 0.000 0.980 13 T CA -0.532 61.567 62.100 -0.002 0.000 1.091 13 T CB 1.676 70.550 68.868 0.011 0.000 0.936 13 T HN -0.057 nan 8.240 nan 0.000 0.503 14 K N 3.001 123.384 120.400 -0.028 0.000 2.118 14 K HA 0.494 4.817 4.320 0.004 0.000 0.267 14 K C -0.453 176.119 176.600 -0.048 0.000 0.991 14 K CA -0.491 55.770 56.287 -0.042 0.000 0.916 14 K CB 1.110 33.573 32.500 -0.062 0.000 1.041 14 K HN 0.499 nan 8.250 nan 0.000 0.455 15 L N 3.002 124.199 121.223 -0.044 0.000 2.349 15 L HA 0.429 4.771 4.340 0.004 0.000 0.278 15 L C -0.168 176.673 176.870 -0.049 0.000 0.996 15 L CA -1.175 53.642 54.840 -0.038 0.000 0.825 15 L CB 1.397 43.441 42.059 -0.025 0.000 1.243 15 L HN 0.419 nan 8.230 nan 0.000 0.412 16 I N 3.743 124.282 120.570 -0.051 0.000 2.282 16 I HA 0.622 4.794 4.170 0.004 0.000 0.290 16 I C 0.768 176.869 176.117 -0.027 0.000 1.090 16 I CA 0.872 62.144 61.300 -0.047 0.000 1.231 16 I CB -0.221 37.748 38.000 -0.053 0.000 1.434 16 I HN 0.859 nan 8.210 nan 0.000 0.487 17 G N 6.296 115.077 108.800 -0.032 0.000 2.833 17 G HA2 -0.324 3.639 3.960 0.004 0.000 0.260 17 G HA3 -0.324 3.639 3.960 0.004 0.000 0.260 17 G C 0.458 175.336 174.900 -0.037 0.000 1.412 17 G CA 0.366 45.447 45.100 -0.032 0.000 0.986 17 G HN 0.988 nan 8.290 nan 0.000 0.556 18 N N 0.221 118.886 118.700 -0.058 0.000 2.118 18 N HA 0.260 5.003 4.740 0.004 0.000 0.226 18 N C 0.799 176.250 175.510 -0.098 0.000 1.305 18 N CA 0.206 53.215 53.050 -0.069 0.000 0.890 18 N CB 0.128 38.572 38.487 -0.072 0.000 1.118 18 N HN 0.641 nan 8.380 nan 0.000 0.511 19 M N 0.977 120.522 119.600 -0.091 0.000 2.197 19 M HA 0.497 4.980 4.480 0.004 0.000 0.305 19 M C 0.102 176.407 176.300 0.009 0.000 1.162 19 M CA -0.560 54.700 55.300 -0.067 0.000 1.099 19 M CB 1.148 33.743 32.600 -0.009 0.000 1.430 19 M HN 0.113 nan 8.290 nan 0.000 0.481 20 A N 2.039 124.893 122.820 0.056 0.000 2.249 20 A HA 0.491 4.814 4.320 0.004 0.000 0.314 20 A C -0.779 176.883 177.584 0.130 0.000 1.290 20 A CA -0.606 51.471 52.037 0.067 0.000 0.893 20 A CB 0.226 19.267 19.000 0.068 0.000 1.165 20 A HN 0.686 nan 8.150 nan 0.000 0.530 21 L N 4.659 125.890 121.223 0.013 0.000 2.448 21 L HA 0.259 4.602 4.340 0.004 0.000 0.278 21 L C -0.759 176.065 176.870 -0.076 0.000 1.201 21 L CA -0.054 54.678 54.840 -0.180 0.000 1.036 21 L CB -0.594 41.263 42.059 -0.337 0.000 1.325 21 L HN 0.509 nan 8.230 nan 0.000 0.441 22 L N 6.136 127.438 121.223 0.133 0.000 2.357 22 L HA 0.553 4.896 4.340 0.004 0.000 0.273 22 L C -1.881 175.064 176.870 0.124 0.000 1.080 22 L CA -2.332 52.581 54.840 0.122 0.000 0.803 22 L CB 0.527 42.679 42.059 0.155 0.000 1.174 22 L HN 0.356 nan 8.230 nan 0.000 0.443 23 P HA 0.330 nan 4.420 nan 0.000 0.269 23 P C -0.879 176.476 177.300 0.092 0.000 1.209 23 P CA -0.022 63.115 63.100 0.062 0.000 0.776 23 P CB 0.582 32.304 31.700 0.037 0.000 0.876 24 I N -1.876 118.749 120.570 0.092 0.000 2.827 24 I HA 0.591 4.764 4.170 0.004 0.000 0.298 24 I C -0.665 175.496 176.117 0.073 0.000 1.235 24 I CA -1.661 59.693 61.300 0.090 0.000 1.021 24 I CB 2.640 40.710 38.000 0.116 0.000 1.259 24 I HN -0.092 nan 8.210 nan 0.000 0.427 25 R N 3.261 123.796 120.500 0.059 0.000 2.441 25 R HA 0.503 4.846 4.340 0.004 0.000 0.300 25 R C -0.656 175.688 176.300 0.073 0.000 1.284 25 R CA 0.319 56.449 56.100 0.050 0.000 1.069 25 R CB 0.003 30.323 30.300 0.034 0.000 1.087 25 R HN 0.735 nan 8.270 nan 0.000 0.519 26 S N 1.312 117.063 115.700 0.086 0.000 2.556 26 S HA 0.244 4.716 4.470 0.004 0.000 0.271 26 S C 0.049 174.703 174.600 0.089 0.000 1.135 26 S CA -0.699 57.581 58.200 0.134 0.000 0.858 26 S CB 1.597 64.919 63.200 0.204 0.000 1.114 26 S HN 0.662 nan 8.310 nan 0.000 0.468 27 Q N 1.331 121.155 119.800 0.041 0.000 2.396 27 Q HA 0.210 4.552 4.340 0.004 0.000 0.220 27 Q C -0.395 175.564 176.000 -0.067 0.000 0.900 27 Q CA 0.300 56.062 55.803 -0.069 0.000 0.925 27 Q CB 0.160 28.789 28.738 -0.181 0.000 1.065 27 Q HN 0.694 nan 8.270 nan 0.000 0.535 28 F N 2.584 122.546 119.950 0.020 0.000 2.589 28 F HA -0.031 4.499 4.527 0.004 0.000 0.352 28 F C 0.957 176.775 175.800 0.031 0.000 1.168 28 F CA 0.332 58.349 58.000 0.028 0.000 1.353 28 F CB 0.326 39.333 39.000 0.013 0.000 1.116 28 F HN -0.246 nan 8.300 nan 0.000 0.608 29 K N 1.184 121.713 120.400 0.214 0.000 2.168 29 K HA 0.654 4.977 4.320 0.004 0.000 0.258 29 K C 0.189 176.865 176.600 0.127 0.000 1.010 29 K CA -0.151 56.214 56.287 0.130 0.000 0.929 29 K CB 0.855 33.412 32.500 0.095 0.000 0.998 29 K HN 0.865 nan 8.250 nan 0.000 0.479 30 G N 0.998 109.852 108.800 0.090 0.000 2.358 30 G HA2 0.028 3.991 3.960 0.004 0.000 0.303 30 G HA3 0.028 3.991 3.960 0.004 0.000 0.303 30 G C -2.583 172.344 174.900 0.045 0.000 1.537 30 G CA -0.976 44.176 45.100 0.086 0.000 0.928 30 G HN 0.365 nan 8.290 nan 0.000 0.656 31 P HA 0.114 nan 4.420 nan 0.000 0.236 31 P C 0.997 178.215 177.300 -0.137 0.000 1.172 31 P CA 1.118 64.172 63.100 -0.075 0.000 0.759 31 P CB 0.025 31.654 31.700 -0.118 0.000 0.843 32 A N 1.819 124.600 122.820 -0.066 0.000 2.505 32 A HA 0.278 4.601 4.320 0.004 0.000 0.271 32 A C -1.986 175.581 177.584 -0.028 0.000 1.112 32 A CA -0.872 51.138 52.037 -0.046 0.000 0.781 32 A CB -1.064 18.021 19.000 0.142 0.000 1.059 32 A HN 0.141 nan 8.150 nan 0.000 0.508 33 P HA 0.101 nan 4.420 nan 0.000 0.268 33 P C 0.082 177.384 177.300 0.003 0.000 1.208 33 P CA 0.043 63.124 63.100 -0.031 0.000 0.777 33 P CB 0.474 32.149 31.700 -0.042 0.000 0.875 34 R N 1.389 121.892 120.500 0.005 0.000 2.679 34 R HA 0.285 4.627 4.340 0.004 0.000 0.269 34 R C 0.353 176.662 176.300 0.015 0.000 1.076 34 R CA -0.148 55.961 56.100 0.015 0.000 1.160 34 R CB 0.268 30.573 30.300 0.009 0.000 1.054 34 R HN 0.467 nan 8.270 nan 0.000 0.507 35 E N 0.062 120.274 120.200 0.020 0.000 2.212 35 E HA 0.305 4.658 4.350 0.004 0.000 0.268 35 E C 0.055 176.663 176.600 0.013 0.000 0.902 35 E CA -0.195 56.217 56.400 0.019 0.000 0.779 35 E CB 1.814 31.530 29.700 0.028 0.000 1.172 35 E HN 0.675 nan 8.360 nan 0.000 0.409 36 T N 1.898 116.458 114.554 0.010 0.000 3.004 36 T HA 0.254 4.606 4.350 0.004 0.000 0.243 36 T C 1.023 175.726 174.700 0.005 0.000 1.020 36 T CA 1.070 63.174 62.100 0.006 0.000 1.145 36 T CB -0.448 68.423 68.868 0.005 0.000 0.876 36 T HN 0.557 nan 8.240 nan 0.000 0.449 37 K N 1.794 122.197 120.400 0.006 0.000 2.355 37 K HA 0.481 4.803 4.320 0.004 0.000 0.270 37 K C 0.959 177.559 176.600 -0.000 0.000 1.003 37 K CA 0.580 56.868 56.287 0.002 0.000 0.957 37 K CB -1.205 31.297 32.500 0.004 0.000 0.939 37 K HN 0.576 nan 8.250 nan 0.000 0.482 38 D N 0.636 121.031 120.400 -0.008 0.000 2.378 38 D HA 0.046 4.688 4.640 0.004 0.000 0.222 38 D C 0.560 176.848 176.300 -0.019 0.000 0.980 38 D CA 1.408 55.400 54.000 -0.013 0.000 0.907 38 D CB -0.131 40.657 40.800 -0.020 0.000 0.899 38 D HN 0.613 nan 8.370 nan 0.000 0.527 39 T N 0.937 115.480 114.554 -0.019 0.000 2.809 39 T HA 0.510 4.862 4.350 0.004 0.000 0.284 39 T C -1.000 173.699 174.700 -0.001 0.000 0.992 39 T CA -0.603 61.481 62.100 -0.026 0.000 0.957 39 T CB 1.606 70.443 68.868 -0.052 0.000 0.942 39 T HN 0.507 nan 8.240 nan 0.000 0.439 40 D N 1.578 121.983 120.400 0.008 0.000 2.494 40 D HA 0.394 5.036 4.640 0.004 0.000 0.259 40 D C 1.186 177.512 176.300 0.043 0.000 1.109 40 D CA -1.060 52.960 54.000 0.033 0.000 1.040 40 D CB 0.675 41.501 40.800 0.042 0.000 1.175 40 D HN 0.203 nan 8.370 nan 0.000 0.584 41 I N 0.388 120.998 120.570 0.067 0.000 2.361 41 I HA -0.169 4.003 4.170 0.004 0.000 0.251 41 I C 1.710 177.865 176.117 0.064 0.000 1.133 41 I CA 1.163 62.511 61.300 0.081 0.000 1.413 41 I CB -0.065 37.995 38.000 0.101 0.000 1.073 41 I HN 0.428 nan 8.210 nan 0.000 0.424 42 V N 0.556 120.496 119.914 0.043 0.000 2.626 42 V HA -0.234 3.888 4.120 0.004 0.000 0.252 42 V C 2.125 178.231 176.094 0.021 0.000 1.067 42 V CA 1.704 64.018 62.300 0.023 0.000 1.081 42 V CB -0.871 30.957 31.823 0.008 0.000 0.686 42 V HN 0.400 nan 8.190 nan 0.000 0.468 43 D N 0.064 120.474 120.400 0.017 0.000 2.075 43 D HA -0.170 4.473 4.640 0.004 0.000 0.196 43 D C 2.160 178.461 176.300 0.003 0.000 0.985 43 D CA 1.403 55.402 54.000 -0.002 0.000 0.834 43 D CB -0.174 40.606 40.800 -0.033 0.000 0.987 43 D HN 0.470 nan 8.370 nan 0.000 0.452 44 E N 0.443 120.642 120.200 -0.002 0.000 2.086 44 E HA -0.261 4.091 4.350 0.004 0.000 0.200 44 E C 1.979 178.658 176.600 0.132 0.000 1.012 44 E CA 1.324 57.724 56.400 0.001 0.000 0.812 44 E CB -0.056 29.732 29.700 0.148 0.000 0.743 44 E HN 0.195 nan 8.360 nan 0.000 0.453 45 A N 1.194 124.104 122.820 0.150 0.000 1.849 45 A HA -0.231 4.091 4.320 0.004 0.000 0.217 45 A C 2.159 179.835 177.584 0.154 0.000 1.202 45 A CA 1.781 53.909 52.037 0.152 0.000 0.629 45 A CB -0.874 18.165 19.000 0.065 0.000 0.834 45 A HN 0.293 nan 8.150 nan 0.000 0.447 46 I N -1.696 118.932 120.570 0.097 0.000 2.530 46 I HA -0.259 3.914 4.170 0.004 0.000 0.257 46 I C 2.447 178.677 176.117 0.189 0.000 1.179 46 I CA 1.762 63.138 61.300 0.126 0.000 1.440 46 I CB -0.481 37.555 38.000 0.060 0.000 1.087 46 I HN 0.599 nan 8.210 nan 0.000 0.440 47 Y N 1.249 121.520 120.300 -0.048 0.000 2.206 47 Y HA -0.219 4.333 4.550 0.003 0.000 0.292 47 Y C 2.057 177.891 175.900 -0.110 0.000 1.123 47 Y CA 1.441 59.443 58.100 -0.163 0.000 1.142 47 Y CB -0.436 37.765 38.460 -0.430 0.000 1.006 47 Y HN 0.064 nan 8.280 nan 0.000 0.518 48 Y N -1.316 118.918 120.300 -0.110 0.000 2.511 48 Y HA -0.006 4.547 4.550 0.005 0.000 0.279 48 Y C 2.030 177.869 175.900 -0.102 0.000 1.157 48 Y CA -0.003 57.956 58.100 -0.235 0.000 1.300 48 Y CB -1.126 37.303 38.460 -0.051 0.000 1.052 48 Y HN 0.228 nan 8.280 nan 0.000 0.529 49 F N 1.747 121.680 119.950 -0.029 0.000 2.087 49 F HA -0.317 4.212 4.527 0.004 0.000 0.299 49 F C 1.984 177.648 175.800 -0.226 0.000 1.100 49 F CA 1.921 59.842 58.000 -0.133 0.000 1.226 49 F CB -0.206 38.724 39.000 -0.117 0.000 0.983 49 F HN -0.106 nan 8.300 nan 0.000 0.479 50 K N -0.233 119.910 120.400 -0.428 0.000 2.209 50 K HA -0.097 4.225 4.320 0.004 0.000 0.204 50 K C 2.168 178.733 176.600 -0.060 0.000 1.048 50 K CA 1.099 57.038 56.287 -0.581 0.000 0.940 50 K CB -0.398 31.845 32.500 -0.429 0.000 0.729 50 K HN 0.403 nan 8.250 nan 0.000 0.451 51 A N 1.066 123.925 122.820 0.066 0.000 1.984 51 A HA -0.019 4.304 4.320 0.004 0.000 0.214 51 A C 1.701 179.587 177.584 0.503 0.000 1.173 51 A CA 0.761 53.019 52.037 0.368 0.000 0.673 51 A CB -0.072 19.204 19.000 0.460 0.000 0.830 51 A HN 0.144 nan 8.150 nan 0.000 0.453 52 N N 0.023 118.892 118.700 0.282 0.000 2.300 52 N HA -0.089 4.654 4.740 0.004 0.000 0.179 52 N C 1.699 177.471 175.510 0.435 0.000 1.016 52 N CA 1.249 54.517 53.050 0.364 0.000 0.876 52 N CB -0.290 38.210 38.487 0.023 0.000 0.979 52 N HN 0.218 nan 8.380 nan 0.000 0.432 53 V N 0.593 120.448 119.914 -0.099 0.000 2.469 53 V HA -0.189 3.933 4.120 0.004 0.000 0.251 53 V C 1.373 177.452 176.094 -0.025 0.000 1.064 53 V CA 1.473 63.674 62.300 -0.164 0.000 1.066 53 V CB -0.594 30.735 31.823 -0.822 0.000 0.667 53 V HN 0.141 nan 8.190 nan 0.000 0.461 54 F N -1.121 118.920 119.950 0.152 0.000 2.604 54 F HA 0.156 4.685 4.527 0.003 0.000 0.298 54 F C 0.952 176.716 175.800 -0.059 0.000 1.131 54 F CA 0.090 58.109 58.000 0.031 0.000 1.457 54 F CB -0.249 38.719 39.000 -0.053 0.000 1.095 54 F HN 0.093 nan 8.300 nan 0.000 0.574 55 F N 0.135 120.225 119.950 0.233 0.000 2.382 55 F HA 0.233 4.762 4.527 0.005 0.000 0.331 55 F C 1.291 177.056 175.800 -0.058 0.000 1.121 55 F CA -0.083 57.984 58.000 0.113 0.000 1.183 55 F CB 0.814 39.919 39.000 0.175 0.000 1.207 55 F HN -0.370 nan 8.300 nan 0.000 0.555 56 K N 0.423 120.876 120.400 0.087 0.000 2.399 56 K HA 0.203 4.526 4.320 0.004 0.000 0.196 56 K C -0.622 175.964 176.600 -0.023 0.000 1.117 56 K CA 0.353 56.627 56.287 -0.023 0.000 0.965 56 K CB 0.275 32.763 32.500 -0.020 0.000 0.983 56 K HN 0.388 nan 8.250 nan 0.000 0.531 57 N N 0.115 118.867 118.700 0.087 0.000 2.346 57 N HA 0.149 4.891 4.740 0.004 0.000 0.289 57 N C -1.641 173.951 175.510 0.137 0.000 1.027 57 N CA -0.448 52.651 53.050 0.081 0.000 0.864 57 N CB 1.833 40.369 38.487 0.081 0.000 1.370 57 N HN -0.065 nan 8.380 nan 0.000 0.481 58 Y N 0.702 120.972 120.300 -0.050 0.000 2.346 58 Y HA 0.151 4.703 4.550 0.003 0.000 0.332 58 Y C -0.271 175.638 175.900 0.015 0.000 0.985 58 Y CA -0.753 57.326 58.100 -0.035 0.000 1.112 58 Y CB 1.337 39.762 38.460 -0.058 0.000 1.170 58 Y HN 0.450 nan 8.280 nan 0.000 0.447 59 E N 6.988 127.151 120.200 -0.063 0.000 2.229 59 E HA 0.290 4.643 4.350 0.004 0.000 0.283 59 E C -1.050 175.634 176.600 0.140 0.000 1.030 59 E CA -0.432 56.005 56.400 0.063 0.000 0.836 59 E CB 0.755 30.473 29.700 0.030 0.000 1.068 59 E HN 0.729 nan 8.360 nan 0.000 0.401 60 I N 5.726 126.409 120.570 0.188 0.000 2.337 60 I HA 0.056 4.228 4.170 0.004 0.000 0.291 60 I C 1.030 177.239 176.117 0.153 0.000 1.046 60 I CA -0.020 61.401 61.300 0.201 0.000 1.324 60 I CB 0.953 39.054 38.000 0.168 0.000 1.409 60 I HN 0.600 nan 8.210 nan 0.000 0.494 61 K N 3.772 124.287 120.400 0.191 0.000 2.262 61 K HA 0.198 4.520 4.320 0.004 0.000 0.200 61 K C 0.339 177.002 176.600 0.106 0.000 1.058 61 K CA 0.309 56.679 56.287 0.139 0.000 0.974 61 K CB 0.344 32.939 32.500 0.158 0.000 0.910 61 K HN 0.505 nan 8.250 nan 0.000 0.484 62 N N 0.609 119.383 118.700 0.124 0.000 2.381 62 N HA 0.044 4.786 4.740 0.004 0.000 0.294 62 N C 0.188 175.738 175.510 0.066 0.000 1.216 62 N CA -0.162 52.939 53.050 0.086 0.000 0.803 62 N CB 1.674 40.218 38.487 0.094 0.000 1.372 62 N HN 0.038 nan 8.380 nan 0.000 0.500 63 E N -0.117 120.106 120.200 0.038 0.000 2.409 63 E HA -0.062 4.291 4.350 0.004 0.000 0.198 63 E C 1.094 177.711 176.600 0.028 0.000 1.024 63 E CA 0.366 56.770 56.400 0.006 0.000 0.861 63 E CB -0.173 29.524 29.700 -0.005 0.000 0.788 63 E HN 0.568 nan 8.360 nan 0.000 0.521 64 A N 2.114 124.972 122.820 0.062 0.000 1.929 64 A HA -0.167 4.155 4.320 0.004 0.000 0.216 64 A C 1.738 179.381 177.584 0.098 0.000 1.176 64 A CA 1.446 53.535 52.037 0.087 0.000 0.628 64 A CB -0.242 18.819 19.000 0.101 0.000 0.816 64 A HN 0.025 nan 8.150 nan 0.000 0.444 65 D N -0.164 120.301 120.400 0.109 0.000 2.149 65 D HA -0.133 4.510 4.640 0.004 0.000 0.198 65 D C 2.128 178.475 176.300 0.079 0.000 0.990 65 D CA 1.009 55.086 54.000 0.130 0.000 0.839 65 D CB -0.337 40.587 40.800 0.207 0.000 0.948 65 D HN 0.439 nan 8.370 nan 0.000 0.460 66 R N -0.035 120.483 120.500 0.030 0.000 2.120 66 R HA -0.060 4.283 4.340 0.004 0.000 0.234 66 R C 2.117 178.481 176.300 0.107 0.000 1.123 66 R CA 1.306 57.377 56.100 -0.048 0.000 0.975 66 R CB -0.392 29.698 30.300 -0.350 0.000 0.866 66 R HN 0.193 nan 8.270 nan 0.000 0.446 67 T N 1.563 116.174 114.554 0.096 0.000 2.851 67 T HA -0.071 4.281 4.350 0.004 0.000 0.262 67 T C 1.752 176.538 174.700 0.143 0.000 1.043 67 T CA 0.594 62.776 62.100 0.136 0.000 1.140 67 T CB -0.173 68.768 68.868 0.122 0.000 0.872 67 T HN 0.065 nan 8.240 nan 0.000 0.446 68 L N 1.532 122.817 121.223 0.102 0.000 1.989 68 L HA -0.030 4.312 4.340 0.004 0.000 0.211 68 L C 2.193 179.058 176.870 -0.009 0.000 1.071 68 L CA 1.620 56.497 54.840 0.062 0.000 0.749 68 L CB -0.805 41.295 42.059 0.069 0.000 0.890 68 L HN 0.239 nan 8.230 nan 0.000 0.431 69 I N -1.624 118.927 120.570 -0.032 0.000 2.151 69 I HA -0.391 3.781 4.170 0.004 0.000 0.243 69 I C 2.415 178.567 176.117 0.058 0.000 1.080 69 I CA 1.939 63.213 61.300 -0.042 0.000 1.339 69 I CB -0.528 37.531 38.000 0.098 0.000 1.039 69 I HN 0.394 nan 8.210 nan 0.000 0.409 70 Y N 1.585 121.947 120.300 0.104 0.000 2.128 70 Y HA -0.268 4.284 4.550 0.004 0.000 0.284 70 Y C 2.369 178.269 175.900 0.000 0.000 1.154 70 Y CA 1.748 59.892 58.100 0.073 0.000 1.149 70 Y CB -0.271 38.260 38.460 0.120 0.000 0.976 70 Y HN 0.038 nan 8.280 nan 0.000 0.505 71 I N -0.979 119.579 120.570 -0.021 0.000 2.179 71 I HA -0.355 3.818 4.170 0.004 0.000 0.242 71 I C 2.238 178.278 176.117 -0.128 0.000 1.088 71 I CA 1.844 63.103 61.300 -0.067 0.000 1.357 71 I CB -0.937 37.068 38.000 0.009 0.000 1.051 71 I HN 0.195 nan 8.210 nan 0.000 0.409 72 T N 1.639 116.115 114.554 -0.129 0.000 2.665 72 T HA -0.182 4.170 4.350 0.004 0.000 0.268 72 T C 1.951 176.593 174.700 -0.098 0.000 1.035 72 T CA 1.463 63.482 62.100 -0.136 0.000 1.151 72 T CB -0.395 68.215 68.868 -0.430 0.000 0.862 72 T HN 0.258 nan 8.240 nan 0.000 0.438 73 L N -0.487 120.652 121.223 -0.140 0.000 2.141 73 L HA -0.061 4.281 4.340 0.004 0.000 0.209 73 L C 2.383 179.148 176.870 -0.176 0.000 1.094 73 L CA 1.168 55.953 54.840 -0.091 0.000 0.763 73 L CB -0.491 41.498 42.059 -0.118 0.000 0.908 73 L HN 0.283 nan 8.230 nan 0.000 0.437 74 Y N 0.766 120.800 120.300 -0.443 0.000 2.263 74 Y HA -0.162 4.390 4.550 0.004 0.000 0.292 74 Y C 2.301 177.987 175.900 -0.357 0.000 1.130 74 Y CA 0.887 58.687 58.100 -0.501 0.000 1.179 74 Y CB -0.220 37.854 38.460 -0.643 0.000 0.998 74 Y HN 0.011 nan 8.280 nan 0.000 0.532 75 I N -0.673 119.568 120.570 -0.550 0.000 2.151 75 I HA -0.417 3.756 4.170 0.004 0.000 0.243 75 I C 2.461 178.233 176.117 -0.576 0.000 1.080 75 I CA 1.789 62.668 61.300 -0.701 0.000 1.339 75 I CB -0.644 36.823 38.000 -0.888 0.000 1.039 75 I HN 0.121 nan 8.210 nan 0.000 0.409 76 S N 0.194 115.708 115.700 -0.311 0.000 2.374 76 S HA -0.205 4.267 4.470 0.004 0.000 0.227 76 S C 1.885 176.404 174.600 -0.136 0.000 1.037 76 S CA 1.310 59.463 58.200 -0.080 0.000 1.024 76 S CB -0.274 62.972 63.200 0.075 0.000 0.861 76 S HN 0.427 nan 8.310 nan 0.000 0.456 77 E N 0.437 120.504 120.200 -0.221 0.000 2.150 77 E HA -0.084 4.268 4.350 0.004 0.000 0.193 77 E C 2.302 178.777 176.600 -0.208 0.000 0.985 77 E CA 0.650 56.964 56.400 -0.143 0.000 0.814 77 E CB -0.469 29.186 29.700 -0.075 0.000 0.752 77 E HN 0.527 nan 8.360 nan 0.000 0.466 78 C N 0.625 119.660 119.300 -0.440 0.000 2.462 78 C HA -0.059 4.404 4.460 0.004 0.000 0.278 78 C C 2.834 177.694 174.990 -0.217 0.000 1.253 78 C CA 0.278 59.072 59.018 -0.374 0.000 1.713 78 C CB -1.207 26.208 27.740 -0.542 0.000 2.049 78 C HN 0.374 nan 8.230 nan 0.000 0.477 79 L N 0.707 121.800 121.223 -0.216 0.000 2.081 79 L HA -0.230 4.112 4.340 0.004 0.000 0.212 79 L C 2.520 179.360 176.870 -0.049 0.000 1.080 79 L CA 1.445 56.221 54.840 -0.108 0.000 0.754 79 L CB -0.666 41.385 42.059 -0.013 0.000 0.893 79 L HN 0.307 nan 8.230 nan 0.000 0.433 80 K N 0.211 120.587 120.400 -0.041 0.000 2.032 80 K HA -0.194 4.129 4.320 0.004 0.000 0.209 80 K C 2.046 178.641 176.600 -0.008 0.000 1.048 80 K CA 1.461 57.744 56.287 -0.007 0.000 0.927 80 K CB -0.087 32.417 32.500 0.007 0.000 0.712 80 K HN 0.019 nan 8.250 nan 0.000 0.441 81 K N -0.078 120.312 120.400 -0.018 0.000 1.974 81 K HA 0.010 4.332 4.320 0.004 0.000 0.211 81 K C 1.745 178.343 176.600 -0.004 0.000 1.039 81 K CA 0.793 57.081 56.287 0.002 0.000 0.947 81 K CB -0.724 31.783 32.500 0.012 0.000 0.735 81 K HN -0.115 nan 8.250 nan 0.000 0.441 82 L N 2.018 123.223 121.223 -0.029 0.000 2.095 82 L HA -0.383 3.959 4.340 0.004 0.000 0.229 82 L C 2.471 179.308 176.870 -0.056 0.000 1.097 82 L CA 2.102 56.913 54.840 -0.047 0.000 0.813 82 L CB -1.269 40.691 42.059 -0.164 0.000 0.907 82 L HN 0.488 nan 8.230 nan 0.000 0.445 83 Q N -0.436 119.330 119.800 -0.056 0.000 2.103 83 Q HA -0.268 4.074 4.340 0.004 0.000 0.213 83 Q C 0.692 176.684 176.000 -0.013 0.000 1.008 83 Q CA 2.135 57.916 55.803 -0.037 0.000 0.879 83 Q CB -0.045 28.685 28.738 -0.013 0.000 0.946 83 Q HN 0.325 nan 8.270 nan 0.000 0.413 84 K N 0.911 121.315 120.400 0.006 0.000 3.041 84 K HA 0.162 4.485 4.320 0.004 0.000 0.243 84 K C -0.286 176.341 176.600 0.045 0.000 1.167 84 K CA 0.139 56.439 56.287 0.022 0.000 1.235 84 K CB -0.366 32.145 32.500 0.018 0.000 1.205 84 K HN 0.337 nan 8.250 nan 0.000 0.448 85 C N -1.951 117.392 119.300 0.072 0.000 3.090 85 C HA 0.507 4.970 4.460 0.004 0.000 0.305 85 C C -0.065 175.016 174.990 0.152 0.000 1.292 85 C CA -1.232 57.853 59.018 0.112 0.000 1.482 85 C CB 0.884 28.714 27.740 0.149 0.000 1.897 85 C HN 0.363 nan 8.230 nan 0.000 0.469 86 N N 1.493 120.269 118.700 0.127 0.000 2.635 86 N HA 0.505 5.248 4.740 0.004 0.000 0.307 86 N C -0.570 174.998 175.510 0.097 0.000 1.433 86 N CA 0.172 53.293 53.050 0.119 0.000 0.973 86 N CB 0.554 39.081 38.487 0.067 0.000 1.304 86 N HN 1.097 nan 8.380 nan 0.000 0.507 87 S N -2.217 113.554 115.700 0.118 0.000 2.785 87 S HA 0.085 4.557 4.470 0.004 0.000 0.286 87 S C 0.262 174.473 174.600 -0.648 0.000 0.918 87 S CA -1.083 57.050 58.200 -0.113 0.000 0.866 87 S CB 0.913 64.054 63.200 -0.099 0.000 1.087 87 S HN 0.136 nan 8.310 nan 0.000 0.472 88 K N 1.615 121.398 120.400 -1.028 0.000 2.009 88 K HA -0.167 4.156 4.320 0.004 0.000 0.210 88 K C 2.205 178.345 176.600 -0.767 0.000 1.049 88 K CA 2.582 57.900 56.287 -1.616 0.000 0.929 88 K CB -0.676 31.374 32.500 -0.750 0.000 0.714 88 K HN 0.808 nan 8.250 nan 0.000 0.440 89 S N 0.571 116.039 115.700 -0.387 0.000 2.365 89 S HA -0.311 4.161 4.470 0.004 0.000 0.225 89 S C 2.168 176.693 174.600 -0.125 0.000 1.039 89 S CA 1.655 59.745 58.200 -0.184 0.000 1.033 89 S CB -0.719 62.410 63.200 -0.118 0.000 0.887 89 S HN 0.532 nan 8.310 nan 0.000 0.447 90 Q N 1.595 121.320 119.800 -0.125 0.000 2.152 90 Q HA -0.101 4.242 4.340 0.004 0.000 0.206 90 Q C 2.232 178.239 176.000 0.012 0.000 0.985 90 Q CA 1.674 57.456 55.803 -0.035 0.000 0.863 90 Q CB -0.921 27.816 28.738 -0.002 0.000 0.904 90 Q HN 0.732 nan 8.270 nan 0.000 0.422 91 G N 0.472 109.255 108.800 -0.028 0.000 2.433 91 G HA2 -0.281 3.682 3.960 0.004 0.000 0.216 91 G HA3 -0.281 3.682 3.960 0.004 0.000 0.216 91 G C 1.031 175.997 174.900 0.110 0.000 1.186 91 G CA 0.898 46.075 45.100 0.128 0.000 0.779 91 G HN 0.470 nan 8.290 nan 0.000 0.543 92 E N 0.332 120.572 120.200 0.066 0.000 2.130 92 E HA -0.147 4.205 4.350 0.004 0.000 0.196 92 E C 2.577 179.398 176.600 0.368 0.000 0.998 92 E CA 0.918 57.431 56.400 0.189 0.000 0.806 92 E CB 0.014 29.834 29.700 0.200 0.000 0.738 92 E HN 0.186 nan 8.360 nan 0.000 0.459 93 K N 1.127 121.654 120.400 0.212 0.000 1.973 93 K HA -0.160 4.162 4.320 0.004 0.000 0.212 93 K C 2.069 178.794 176.600 0.208 0.000 1.047 93 K CA 1.350 57.739 56.287 0.171 0.000 0.937 93 K CB -0.533 31.995 32.500 0.047 0.000 0.721 93 K HN 0.090 nan 8.250 nan 0.000 0.440 94 E N 0.308 120.592 120.200 0.140 0.000 2.233 94 E HA -0.191 4.161 4.350 0.004 0.000 0.199 94 E C 1.836 178.521 176.600 0.141 0.000 1.004 94 E CA 1.308 57.781 56.400 0.122 0.000 0.819 94 E CB -0.121 29.636 29.700 0.095 0.000 0.738 94 E HN 0.101 nan 8.360 nan 0.000 0.478 95 M N -1.353 118.342 119.600 0.157 0.000 2.334 95 M HA -0.012 4.470 4.480 0.004 0.000 0.266 95 M C 1.148 177.514 176.300 0.110 0.000 1.082 95 M CA 1.206 56.566 55.300 0.099 0.000 1.141 95 M CB -0.036 32.573 32.600 0.016 0.000 1.380 95 M HN 0.119 nan 8.290 nan 0.000 0.440 96 Y N -0.355 119.986 120.300 0.070 0.000 2.114 96 Y HA -0.206 4.346 4.550 0.004 0.000 0.284 96 Y C 2.499 178.440 175.900 0.068 0.000 1.143 96 Y CA 1.994 60.141 58.100 0.077 0.000 1.135 96 Y CB -1.390 37.140 38.460 0.118 0.000 0.980 96 Y HN 0.187 nan 8.280 nan 0.000 0.499 97 T N 1.178 115.884 114.554 0.253 0.000 2.607 97 T HA -0.230 4.123 4.350 0.004 0.000 0.267 97 T C 2.001 176.789 174.700 0.147 0.000 1.049 97 T CA 1.535 63.730 62.100 0.159 0.000 1.162 97 T CB -0.687 68.252 68.868 0.118 0.000 0.863 97 T HN 0.170 nan 8.240 nan 0.000 0.424 98 L N 1.230 122.554 121.223 0.167 0.000 2.083 98 L HA -0.014 4.328 4.340 0.004 0.000 0.209 98 L C 2.580 179.637 176.870 0.310 0.000 1.083 98 L CA 2.109 57.089 54.840 0.233 0.000 0.752 98 L CB -1.552 40.643 42.059 0.227 0.000 0.899 98 L HN 0.439 nan 8.230 nan 0.000 0.433 99 G N -0.714 108.209 108.800 0.204 0.000 2.598 99 G HA2 -0.125 3.837 3.960 0.004 0.000 0.215 99 G HA3 -0.125 3.837 3.960 0.004 0.000 0.215 99 G C 1.461 176.397 174.900 0.059 0.000 1.131 99 G CA 0.062 45.211 45.100 0.082 0.000 0.785 99 G HN 0.299 nan 8.290 nan 0.000 0.539 100 I N 1.692 122.329 120.570 0.111 0.000 2.731 100 I HA 0.030 4.203 4.170 0.004 0.000 0.260 100 I C 1.932 178.104 176.117 0.092 0.000 1.138 100 I CA 0.753 62.109 61.300 0.093 0.000 1.461 100 I CB -1.003 37.059 38.000 0.104 0.000 1.128 100 I HN 0.170 nan 8.210 nan 0.000 0.438 101 T N 0.934 115.545 114.554 0.096 0.000 2.906 101 T HA -0.137 4.215 4.350 0.004 0.000 0.329 101 T C 0.526 175.245 174.700 0.031 0.000 1.091 101 T CA -0.194 61.913 62.100 0.012 0.000 1.127 101 T CB 0.341 69.154 68.868 -0.092 0.000 1.035 101 T HN 0.261 nan 8.240 nan 0.000 0.547 102 N N 2.304 120.979 118.700 -0.041 0.000 2.602 102 N HA 0.159 4.902 4.740 0.004 0.000 0.238 102 N C -1.094 174.409 175.510 -0.011 0.000 1.084 102 N CA -0.405 52.655 53.050 0.016 0.000 0.952 102 N CB -0.231 38.261 38.487 0.008 0.000 1.244 102 N HN 0.503 nan 8.380 nan 0.000 0.512 103 F N 3.178 123.153 119.950 0.042 0.000 2.406 103 F HA 0.357 4.887 4.527 0.004 0.000 0.327 103 F C -1.161 174.696 175.800 0.095 0.000 1.153 103 F CA -1.391 56.657 58.000 0.079 0.000 1.218 103 F CB 0.288 39.354 39.000 0.109 0.000 1.215 103 F HN 0.374 nan 8.300 nan 0.000 0.570 104 P HA 0.205 nan 4.420 nan 0.000 0.276 104 P C -0.708 176.757 177.300 0.275 0.000 1.230 104 P CA -0.004 63.254 63.100 0.264 0.000 0.776 104 P CB 0.872 32.741 31.700 0.281 0.000 0.888 105 I N 0.025 120.607 120.570 0.019 0.000 3.076 105 I HA 0.626 4.798 4.170 0.004 0.000 0.313 105 I C -2.685 172.993 176.117 -0.732 0.000 1.053 105 I CA -3.706 57.420 61.300 -0.289 0.000 1.048 105 I CB 1.105 38.991 38.000 -0.190 0.000 1.264 105 I HN 0.009 nan 8.210 nan 0.000 0.498 106 P HA 0.107 nan 4.420 nan 0.000 0.262 106 P C 0.567 177.670 177.300 -0.328 0.000 1.182 106 P CA 1.372 63.907 63.100 -0.942 0.000 0.761 106 P CB 0.503 31.930 31.700 -0.456 0.000 0.795 107 G N 2.061 110.779 108.800 -0.136 0.000 2.238 107 G HA2 -0.181 3.781 3.960 0.004 0.000 0.217 107 G HA3 -0.181 3.781 3.960 0.004 0.000 0.217 107 G C -0.063 174.847 174.900 0.017 0.000 0.996 107 G CA -0.385 44.702 45.100 -0.021 0.000 0.632 107 G HN 0.541 nan 8.290 nan 0.000 0.503 108 E N 1.387 121.600 120.200 0.022 0.000 2.248 108 E HA 0.484 4.836 4.350 0.004 0.000 0.272 108 E C -2.661 174.011 176.600 0.119 0.000 1.008 108 E CA -2.009 54.429 56.400 0.062 0.000 0.856 108 E CB 1.423 31.155 29.700 0.054 0.000 1.120 108 E HN 0.124 nan 8.360 nan 0.000 0.397 109 P HA 0.115 nan 4.420 nan 0.000 0.276 109 P C 0.422 177.785 177.300 0.104 0.000 1.230 109 P CA 0.382 63.535 63.100 0.088 0.000 0.776 109 P CB 0.817 32.551 31.700 0.057 0.000 0.888 110 G N 1.774 110.638 108.800 0.108 0.000 2.253 110 G HA2 -0.217 3.745 3.960 0.004 0.000 0.209 110 G HA3 -0.217 3.745 3.960 0.004 0.000 0.209 110 G C -0.315 174.675 174.900 0.149 0.000 0.997 110 G CA -0.569 44.595 45.100 0.106 0.000 0.640 110 G HN 0.505 nan 8.290 nan 0.000 0.496 111 F N 4.825 124.794 119.950 0.031 0.000 2.404 111 F HA 0.668 5.196 4.527 0.003 0.000 0.354 111 F C -1.915 173.878 175.800 -0.011 0.000 1.122 111 F CA -2.542 55.468 58.000 0.017 0.000 1.080 111 F CB 1.798 40.804 39.000 0.010 0.000 1.131 111 F HN -0.015 nan 8.300 nan 0.000 0.471 112 P HA 0.316 nan 4.420 nan 0.000 0.281 112 P C -0.258 176.696 177.300 -0.577 0.000 1.249 112 P CA -0.107 62.730 63.100 -0.439 0.000 0.810 112 P CB 1.911 33.387 31.700 -0.374 0.000 1.008 113 L N -0.843 120.263 121.223 -0.196 0.000 4.613 113 L HA -0.199 4.143 4.340 0.004 0.000 0.409 113 L C 1.045 178.048 176.870 0.222 0.000 1.100 113 L CA 0.056 54.873 54.840 -0.039 0.000 1.029 113 L CB -2.265 39.691 42.059 -0.172 0.000 2.137 113 L HN 0.413 nan 8.230 nan 0.000 0.713 114 N N 0.794 119.661 118.700 0.278 0.000 2.635 114 N HA 0.014 4.756 4.740 0.004 0.000 0.191 114 N C 1.591 177.236 175.510 0.225 0.000 1.155 114 N CA 1.170 54.416 53.050 0.327 0.000 0.927 114 N CB 0.194 38.830 38.487 0.249 0.000 0.976 114 N HN 0.678 nan 8.380 nan 0.000 0.448 115 A N -0.430 122.503 122.820 0.188 0.000 2.275 115 A HA 0.263 4.586 4.320 0.004 0.000 0.212 115 A C 1.660 179.343 177.584 0.166 0.000 1.201 115 A CA 0.089 52.211 52.037 0.141 0.000 0.843 115 A CB 0.239 19.299 19.000 0.099 0.000 0.873 115 A HN 0.196 nan 8.150 nan 0.000 0.492 116 I N -2.465 118.261 120.570 0.260 0.000 4.670 116 I HA 0.186 4.358 4.170 0.004 0.000 0.339 116 I C -0.905 175.412 176.117 0.333 0.000 1.310 116 I CA 0.055 61.520 61.300 0.275 0.000 1.288 116 I CB 0.845 39.022 38.000 0.296 0.000 1.427 116 I HN 0.147 nan 8.210 nan 0.000 0.494 117 Y N 1.862 122.262 120.300 0.166 0.000 2.328 117 Y HA 0.629 5.182 4.550 0.006 0.000 0.337 117 Y C 0.576 176.510 175.900 0.056 0.000 0.966 117 Y CA -1.395 56.789 58.100 0.140 0.000 1.136 117 Y CB 1.349 39.955 38.460 0.245 0.000 1.170 117 Y HN -0.045 nan 8.280 nan 0.000 0.470 118 A N 4.600 127.467 122.820 0.078 0.000 2.425 118 A HA 0.297 4.620 4.320 0.004 0.000 0.249 118 A C 0.226 177.820 177.584 0.016 0.000 1.084 118 A CA -0.591 51.468 52.037 0.036 0.000 0.781 118 A CB 0.186 19.184 19.000 -0.002 0.000 1.019 118 A HN 0.737 nan 8.150 nan 0.000 0.490 119 K N 3.209 123.611 120.400 0.004 0.000 2.144 119 K HA 0.354 4.676 4.320 0.004 0.000 0.270 119 K C -2.375 174.208 176.600 -0.029 0.000 1.005 119 K CA -1.708 54.563 56.287 -0.027 0.000 0.932 119 K CB 0.638 33.129 32.500 -0.014 0.000 1.021 119 K HN 0.498 nan 8.250 nan 0.000 0.462 120 P HA -0.008 nan 4.420 nan 0.000 0.267 120 P C -0.354 176.933 177.300 -0.022 0.000 1.209 120 P CA 0.112 63.192 63.100 -0.034 0.000 0.763 120 P CB 1.204 32.880 31.700 -0.040 0.000 0.816 121 A N 4.117 126.926 122.820 -0.018 0.000 2.121 121 A HA -0.086 4.237 4.320 0.004 0.000 0.218 121 A C 0.781 178.358 177.584 -0.011 0.000 1.154 121 A CA 1.099 53.129 52.037 -0.012 0.000 0.679 121 A CB -0.842 18.151 19.000 -0.011 0.000 0.795 121 A HN 0.816 nan 8.150 nan 0.000 0.458 122 N N -4.058 114.634 118.700 -0.013 0.000 2.708 122 N HA 0.369 5.111 4.740 0.004 0.000 0.257 122 N C -0.186 175.317 175.510 -0.013 0.000 1.373 122 N CA -0.449 52.594 53.050 -0.011 0.000 0.843 122 N CB 0.885 39.366 38.487 -0.010 0.000 1.503 122 N HN -0.186 nan 8.380 nan 0.000 0.504 123 K N 0.078 120.472 120.400 -0.010 0.000 2.113 123 K HA -0.220 4.102 4.320 0.004 0.000 0.208 123 K C 1.641 178.234 176.600 -0.011 0.000 1.047 123 K CA 1.864 58.145 56.287 -0.010 0.000 0.928 123 K CB -0.137 32.358 32.500 -0.007 0.000 0.716 123 K HN 0.670 nan 8.250 nan 0.000 0.446 124 Q N 0.392 120.185 119.800 -0.012 0.000 1.993 124 Q HA -0.230 4.113 4.340 0.004 0.000 0.202 124 Q C 1.996 177.986 176.000 -0.017 0.000 0.984 124 Q CA 2.002 57.797 55.803 -0.013 0.000 0.837 124 Q CB -0.228 28.501 28.738 -0.014 0.000 0.902 124 Q HN 0.497 nan 8.270 nan 0.000 0.423 125 E N 0.267 120.455 120.200 -0.020 0.000 2.065 125 E HA -0.294 4.058 4.350 0.004 0.000 0.201 125 E C 1.670 178.255 176.600 -0.025 0.000 1.016 125 E CA 1.840 58.225 56.400 -0.025 0.000 0.818 125 E CB -0.184 29.501 29.700 -0.025 0.000 0.749 125 E HN 0.462 nan 8.360 nan 0.000 0.453 126 D N -0.137 120.249 120.400 -0.024 0.000 2.133 126 D HA -0.218 4.424 4.640 0.004 0.000 0.192 126 D C 1.721 178.009 176.300 -0.021 0.000 1.001 126 D CA 1.806 55.790 54.000 -0.027 0.000 0.844 126 D CB 0.065 40.851 40.800 -0.023 0.000 0.944 126 D HN 0.255 nan 8.370 nan 0.000 0.447 127 E N -0.524 119.668 120.200 -0.014 0.000 2.150 127 E HA -0.115 4.237 4.350 0.004 0.000 0.193 127 E C 2.336 178.934 176.600 -0.003 0.000 0.985 127 E CA 0.648 57.044 56.400 -0.007 0.000 0.814 127 E CB 0.184 29.882 29.700 -0.004 0.000 0.752 127 E HN 0.269 nan 8.360 nan 0.000 0.466 128 V N 1.666 121.575 119.914 -0.010 0.000 2.283 128 V HA -0.250 3.872 4.120 0.004 0.000 0.243 128 V C 2.429 178.529 176.094 0.009 0.000 1.039 128 V CA 1.689 63.983 62.300 -0.010 0.000 1.016 128 V CB -0.424 31.380 31.823 -0.032 0.000 0.650 128 V HN 0.298 nan 8.190 nan 0.000 0.449 129 M N -0.311 119.290 119.600 0.001 0.000 2.108 129 M HA -0.242 4.240 4.480 0.004 0.000 0.261 129 M C 2.473 178.778 176.300 0.007 0.000 1.066 129 M CA 1.930 57.242 55.300 0.019 0.000 1.107 129 M CB -0.282 32.301 32.600 -0.027 0.000 1.356 129 M HN 0.169 nan 8.290 nan 0.000 0.406 130 R N -0.147 120.344 120.500 -0.014 0.000 2.103 130 R HA -0.159 4.183 4.340 0.004 0.000 0.242 130 R C 2.173 178.474 176.300 0.001 0.000 1.142 130 R CA 1.764 57.853 56.100 -0.019 0.000 0.960 130 R CB -0.532 29.763 30.300 -0.008 0.000 0.858 130 R HN 0.560 nan 8.270 nan 0.000 0.439 131 A N -0.231 122.606 122.820 0.029 0.000 2.014 131 A HA -0.164 4.159 4.320 0.004 0.000 0.218 131 A C 1.847 179.488 177.584 0.095 0.000 1.163 131 A CA 0.753 52.819 52.037 0.048 0.000 0.652 131 A CB -0.476 18.553 19.000 0.047 0.000 0.808 131 A HN 0.403 nan 8.150 nan 0.000 0.449 132 Y N 0.224 120.486 120.300 -0.064 0.000 2.133 132 Y HA -0.072 4.480 4.550 0.003 0.000 0.287 132 Y C 1.705 177.542 175.900 -0.105 0.000 1.134 132 Y CA 1.297 59.354 58.100 -0.071 0.000 1.133 132 Y CB -0.587 37.826 38.460 -0.079 0.000 0.987 132 Y HN 0.180 nan 8.280 nan 0.000 0.502 133 L N 0.733 121.856 121.223 -0.167 0.000 2.450 133 L HA -0.156 4.186 4.340 0.004 0.000 0.224 133 L C 2.389 179.132 176.870 -0.212 0.000 1.149 133 L CA 1.640 56.265 54.840 -0.358 0.000 0.816 133 L CB -0.819 40.972 42.059 -0.447 0.000 0.932 133 L HN 0.426 nan 8.230 nan 0.000 0.449 134 Q N -1.693 118.030 119.800 -0.128 0.000 2.392 134 Q HA -0.078 4.265 4.340 0.004 0.000 0.219 134 Q C 1.957 177.863 176.000 -0.156 0.000 0.895 134 Q CA 0.224 55.956 55.803 -0.119 0.000 0.929 134 Q CB 0.385 29.099 28.738 -0.040 0.000 1.077 134 Q HN 0.555 nan 8.270 nan 0.000 0.532 135 Q N 0.442 120.182 119.800 -0.100 0.000 1.965 135 Q HA -0.125 4.218 4.340 0.004 0.000 0.200 135 Q C 2.198 178.092 176.000 -0.177 0.000 0.981 135 Q CA 1.228 56.986 55.803 -0.075 0.000 0.834 135 Q CB -0.047 28.743 28.738 0.086 0.000 0.900 135 Q HN 0.390 nan 8.270 nan 0.000 0.426 136 L N 0.451 121.552 121.223 -0.203 0.000 1.991 136 L HA -0.326 4.016 4.340 0.004 0.000 0.221 136 L C 2.677 179.415 176.870 -0.221 0.000 1.079 136 L CA 1.775 56.488 54.840 -0.211 0.000 0.778 136 L CB -0.670 41.217 42.059 -0.287 0.000 0.893 136 L HN 0.268 nan 8.230 nan 0.000 0.437 137 R N -0.340 119.957 120.500 -0.339 0.000 2.133 137 R HA -0.232 4.110 4.340 0.004 0.000 0.247 137 R C 2.230 178.376 176.300 -0.256 0.000 1.151 137 R CA 1.769 57.536 56.100 -0.555 0.000 0.971 137 R CB -0.374 29.415 30.300 -0.853 0.000 0.866 137 R HN 0.625 nan 8.270 nan 0.000 0.447 138 Q N -0.534 119.011 119.800 -0.425 0.000 2.250 138 Q HA -0.088 4.254 4.340 0.004 0.000 0.200 138 Q C 1.718 177.291 176.000 -0.711 0.000 0.941 138 Q CA 0.579 55.948 55.803 -0.722 0.000 0.872 138 Q CB 0.117 28.066 28.738 -1.315 0.000 0.965 138 Q HN 0.155 nan 8.270 nan 0.000 0.480 139 E N 0.780 120.712 120.200 -0.447 0.000 2.208 139 E HA -0.078 4.275 4.350 0.004 0.000 0.193 139 E C 1.521 178.068 176.600 -0.089 0.000 0.988 139 E CA 1.264 57.578 56.400 -0.143 0.000 0.828 139 E CB 0.074 29.766 29.700 -0.013 0.000 0.763 139 E HN 0.184 nan 8.360 nan 0.000 0.478 140 T N -1.197 113.301 114.554 -0.093 0.000 2.781 140 T HA 0.037 4.390 4.350 0.004 0.000 0.252 140 T C 1.771 176.409 174.700 -0.103 0.000 1.039 140 T CA 0.999 63.062 62.100 -0.061 0.000 1.147 140 T CB -0.742 68.134 68.868 0.013 0.000 0.865 140 T HN 0.344 nan 8.240 nan 0.000 0.423 141 G N 2.009 110.776 108.800 -0.055 0.000 2.503 141 G HA2 -0.211 3.751 3.960 0.004 0.000 0.221 141 G HA3 -0.211 3.751 3.960 0.004 0.000 0.221 141 G C 1.548 176.365 174.900 -0.139 0.000 1.131 141 G CA 1.271 46.301 45.100 -0.117 0.000 0.756 141 G HN 0.524 nan 8.290 nan 0.000 0.572 142 L N -0.585 120.547 121.223 -0.151 0.000 1.993 142 L HA 0.225 4.567 4.340 0.004 0.000 0.206 142 L C 2.677 179.509 176.870 -0.063 0.000 1.074 142 L CA 1.680 56.457 54.840 -0.104 0.000 0.746 142 L CB -0.539 41.479 42.059 -0.067 0.000 0.896 142 L HN 0.125 nan 8.230 nan 0.000 0.435 143 R N -0.096 120.373 120.500 -0.051 0.000 2.204 143 R HA -0.200 4.143 4.340 0.004 0.000 0.253 143 R C 2.238 178.477 176.300 -0.101 0.000 1.172 143 R CA 1.813 57.885 56.100 -0.048 0.000 0.994 143 R CB -0.423 29.855 30.300 -0.036 0.000 0.874 143 R HN 0.586 nan 8.270 nan 0.000 0.462 144 L N -0.285 120.841 121.223 -0.161 0.000 2.552 144 L HA -0.107 4.235 4.340 0.004 0.000 0.227 144 L C 1.513 178.231 176.870 -0.254 0.000 1.146 144 L CA 0.528 55.195 54.840 -0.288 0.000 0.858 144 L CB -0.020 41.821 42.059 -0.365 0.000 0.969 144 L HN 0.437 nan 8.230 nan 0.000 0.451 145 C N -0.136 119.115 119.300 -0.082 0.000 2.485 145 C HA -0.037 4.425 4.460 0.004 0.000 0.277 145 C C 2.404 177.483 174.990 0.149 0.000 1.376 145 C CA 0.247 59.328 59.018 0.105 0.000 1.759 145 C CB -0.332 27.480 27.740 0.120 0.000 1.970 145 C HN 0.539 nan 8.230 nan 0.000 0.509 146 E N 0.729 120.946 120.200 0.029 0.000 2.494 146 E HA -0.058 4.295 4.350 0.004 0.000 0.193 146 E C 1.355 177.968 176.600 0.021 0.000 1.074 146 E CA 0.847 57.274 56.400 0.044 0.000 0.867 146 E CB -0.093 29.620 29.700 0.022 0.000 0.924 146 E HN 0.496 nan 8.360 nan 0.000 0.502 147 K N -0.005 120.344 120.400 -0.086 0.000 2.325 147 K HA 0.127 4.449 4.320 0.004 0.000 0.203 147 K C 2.086 178.512 176.600 -0.290 0.000 1.128 147 K CA 0.641 56.840 56.287 -0.147 0.000 0.931 147 K CB -0.086 32.223 32.500 -0.318 0.000 1.125 147 K HN -0.006 nan 8.250 nan 0.000 0.487 148 V N 1.586 121.145 119.914 -0.591 0.000 2.626 148 V HA -0.101 4.021 4.120 0.004 0.000 0.252 148 V C 0.807 176.647 176.094 -0.424 0.000 1.067 148 V CA 1.228 63.121 62.300 -0.678 0.000 1.081 148 V CB -0.425 30.906 31.823 -0.820 0.000 0.686 148 V HN -0.009 nan 8.190 nan 0.000 0.468 149 F N 0.092 120.002 119.950 -0.067 0.000 2.399 149 F HA 0.485 5.015 4.527 0.004 0.000 0.334 149 F C 0.237 176.066 175.800 0.047 0.000 1.097 149 F CA -1.089 56.915 58.000 0.006 0.000 1.076 149 F CB 0.836 39.830 39.000 -0.010 0.000 1.162 149 F HN -0.098 nan 8.300 nan 0.000 0.495 150 D N 2.488 123.037 120.400 0.247 0.000 2.253 150 D HA 0.314 4.956 4.640 0.004 0.000 0.249 150 D C -1.922 174.472 176.300 0.157 0.000 1.049 150 D CA -2.086 52.024 54.000 0.184 0.000 0.929 150 D CB 1.627 42.528 40.800 0.167 0.000 1.176 150 D HN 0.137 nan 8.370 nan 0.000 0.437 151 P HA -0.128 nan 4.420 nan 0.000 0.225 151 P C -0.597 176.749 177.300 0.076 0.000 1.141 151 P CA 1.008 64.158 63.100 0.083 0.000 0.774 151 P CB 0.117 31.858 31.700 0.067 0.000 0.760 152 Q N 0.136 119.993 119.800 0.095 0.000 2.465 152 Q HA 0.131 4.474 4.340 0.004 0.000 0.237 152 Q C 0.227 176.293 176.000 0.110 0.000 1.051 152 Q CA -0.383 55.471 55.803 0.085 0.000 0.874 152 Q CB 0.081 28.869 28.738 0.085 0.000 1.207 152 Q HN 0.249 nan 8.270 nan 0.000 0.508 153 N N 1.929 120.681 118.700 0.087 0.000 2.202 153 N HA -0.157 4.585 4.740 0.004 0.000 0.218 153 N C 0.388 175.976 175.510 0.130 0.000 1.328 153 N CA 0.932 54.038 53.050 0.093 0.000 0.884 153 N CB 0.518 39.011 38.487 0.010 0.000 1.106 153 N HN 0.643 nan 8.380 nan 0.000 0.439 154 D N -0.618 119.880 120.400 0.164 0.000 3.076 154 D HA -0.189 4.454 4.640 0.004 0.000 0.218 154 D C -1.104 175.312 176.300 0.193 0.000 1.156 154 D CA 1.216 55.318 54.000 0.170 0.000 0.921 154 D CB -1.115 39.740 40.800 0.092 0.000 1.113 154 D HN 0.560 nan 8.370 nan 0.000 0.418 155 K N 0.307 120.868 120.400 0.270 0.000 2.579 155 K HA 0.417 4.739 4.320 0.004 0.000 0.225 155 K C -2.672 173.956 176.600 0.046 0.000 0.992 155 K CA -1.692 54.689 56.287 0.157 0.000 1.018 155 K CB 1.865 34.449 32.500 0.140 0.000 1.249 155 K HN -0.006 nan 8.250 nan 0.000 0.489 156 P HA 0.004 nan 4.420 nan 0.000 0.260 156 P C -0.352 176.885 177.300 -0.105 0.000 1.651 156 P CA -0.189 62.714 63.100 -0.329 0.000 1.139 156 P CB 0.707 32.265 31.700 -0.237 0.000 1.756 157 S N 3.426 119.114 115.700 -0.020 0.000 3.545 157 S HA -0.162 4.310 4.470 0.004 0.000 0.421 157 S C 1.592 176.266 174.600 0.123 0.000 1.160 157 S CA 0.191 58.490 58.200 0.165 0.000 1.002 157 S CB 0.074 63.504 63.200 0.385 0.000 0.703 157 S HN 0.449 nan 8.310 nan 0.000 0.505 158 K N 4.016 124.380 120.400 -0.059 0.000 2.281 158 K HA -0.133 4.189 4.320 0.004 0.000 0.203 158 K C 0.840 177.272 176.600 -0.280 0.000 1.046 158 K CA 1.527 57.667 56.287 -0.245 0.000 0.938 158 K CB -0.245 31.983 32.500 -0.454 0.000 0.737 158 K HN 0.749 nan 8.250 nan 0.000 0.458 159 W N -0.582 120.787 121.300 0.115 0.000 3.310 159 W HA 0.123 4.786 4.660 0.004 0.000 0.259 159 W C 0.421 177.013 176.519 0.121 0.000 1.324 159 W CA -0.538 56.853 57.345 0.078 0.000 1.636 159 W CB -0.158 29.325 29.460 0.038 0.000 1.104 159 W HN 0.174 nan 8.180 nan 0.000 0.722 160 W N -2.722 118.757 121.300 0.298 0.000 2.576 160 W HA 0.039 4.701 4.660 0.004 0.000 0.236 160 W C 1.702 178.365 176.519 0.239 0.000 0.989 160 W CA 0.208 57.744 57.345 0.319 0.000 1.254 160 W CB 0.026 29.549 29.460 0.105 0.000 0.857 160 W HN -0.426 nan 8.180 nan 0.000 0.662 161 T N -0.446 114.284 114.554 0.293 0.000 3.129 161 T HA -0.044 4.309 4.350 0.004 0.000 0.251 161 T C 1.302 176.033 174.700 0.052 0.000 1.117 161 T CA 0.855 63.034 62.100 0.133 0.000 1.034 161 T CB -0.710 68.171 68.868 0.022 0.000 0.968 161 T HN 0.311 nan 8.240 nan 0.000 0.526 162 C N -0.483 118.814 119.300 -0.005 0.000 2.634 162 C HA 0.370 4.833 4.460 0.004 0.000 0.268 162 C C 1.690 176.512 174.990 -0.280 0.000 1.322 162 C CA -0.720 58.162 59.018 -0.227 0.000 1.737 162 C CB -1.868 25.618 27.740 -0.424 0.000 1.976 162 C HN 0.416 nan 8.230 nan 0.000 0.547 163 F N 0.788 120.765 119.950 0.044 0.000 2.765 163 F HA 0.213 4.743 4.527 0.004 0.000 0.302 163 F C 2.202 178.036 175.800 0.057 0.000 1.111 163 F CA 0.222 58.235 58.000 0.021 0.000 1.359 163 F CB -0.462 38.605 39.000 0.112 0.000 1.097 163 F HN 0.109 nan 8.300 nan 0.000 0.577 164 V N 0.795 120.825 119.914 0.192 0.000 2.594 164 V HA -0.255 3.867 4.120 0.004 0.000 0.253 164 V C 1.873 178.009 176.094 0.071 0.000 1.069 164 V CA 2.076 64.448 62.300 0.120 0.000 1.082 164 V CB -0.263 31.600 31.823 0.067 0.000 0.680 164 V HN 0.314 nan 8.190 nan 0.000 0.469 165 K N -0.634 119.789 120.400 0.038 0.000 2.393 165 K HA 0.194 4.516 4.320 0.004 0.000 0.193 165 K C 0.686 177.292 176.600 0.011 0.000 1.026 165 K CA -0.092 56.204 56.287 0.014 0.000 1.064 165 K CB 0.274 32.769 32.500 -0.008 0.000 0.833 165 K HN 0.410 nan 8.250 nan 0.000 0.521 166 R N 1.354 121.863 120.500 0.016 0.000 2.428 166 R HA 0.245 4.588 4.340 0.004 0.000 0.294 166 R C -0.434 175.879 176.300 0.022 0.000 1.000 166 R CA -0.260 55.829 56.100 -0.018 0.000 0.960 166 R CB 1.210 31.433 30.300 -0.128 0.000 1.076 166 R HN 0.050 nan 8.270 nan 0.000 0.475 167 Q N 2.509 122.317 119.800 0.014 0.000 2.325 167 Q HA 0.206 4.548 4.340 0.004 0.000 0.270 167 Q C -1.047 174.998 176.000 0.074 0.000 1.020 167 Q CA -0.738 55.096 55.803 0.051 0.000 0.785 167 Q CB 1.970 30.723 28.738 0.025 0.000 1.259 167 Q HN 0.413 nan 8.270 nan 0.000 0.452 168 F N 3.766 123.690 119.950 -0.043 0.000 2.608 168 F HA -0.066 4.463 4.527 0.003 0.000 0.380 168 F C 1.022 176.814 175.800 -0.013 0.000 1.083 168 F CA 0.875 58.855 58.000 -0.033 0.000 1.266 168 F CB 0.228 39.205 39.000 -0.038 0.000 1.076 168 F HN 0.821 nan 8.300 nan 0.000 0.574 169 M N 3.978 123.251 119.600 -0.546 0.000 2.763 169 M HA -0.443 4.040 4.480 0.004 0.000 0.178 169 M C 0.508 176.698 176.300 -0.183 0.000 0.620 169 M CA 1.212 56.260 55.300 -0.421 0.000 0.594 169 M CB -1.727 30.537 32.600 -0.561 0.000 2.167 169 M HN 0.791 nan 8.290 nan 0.000 0.512 170 N N -0.545 118.092 118.700 -0.105 0.000 2.741 170 N HA -0.126 4.617 4.740 0.004 0.000 0.250 170 N C -0.611 174.866 175.510 -0.056 0.000 1.115 170 N CA 1.302 54.318 53.050 -0.057 0.000 0.724 170 N CB -0.407 38.049 38.487 -0.050 0.000 1.090 170 N HN 0.514 nan 8.380 nan 0.000 0.558 171 K N 0.132 120.496 120.400 -0.060 0.000 2.203 171 K HA 0.616 4.938 4.320 0.004 0.000 0.251 171 K C 0.111 176.687 176.600 -0.041 0.000 0.944 171 K CA -0.449 55.796 56.287 -0.070 0.000 0.829 171 K CB 2.515 34.948 32.500 -0.113 0.000 1.125 171 K HN 0.078 nan 8.250 nan 0.000 0.430 172 S N 1.638 117.304 115.700 -0.057 0.000 2.549 172 S HA 0.421 4.894 4.470 0.004 0.000 0.280 172 S C 0.560 175.135 174.600 -0.042 0.000 1.109 172 S CA -0.701 57.483 58.200 -0.026 0.000 0.905 172 S CB 0.912 64.114 63.200 0.003 0.000 1.081 172 S HN 0.569 nan 8.310 nan 0.000 0.477 173 L N 2.605 123.830 121.223 0.004 0.000 2.492 173 L HA 0.178 4.520 4.340 0.004 0.000 0.223 173 L C 1.095 178.085 176.870 0.200 0.000 1.132 173 L CA 0.386 55.272 54.840 0.076 0.000 0.850 173 L CB 0.040 42.134 42.059 0.058 0.000 0.966 173 L HN 0.576 nan 8.230 nan 0.000 0.454 174 S N -0.077 115.707 115.700 0.140 0.000 2.573 174 S HA 0.427 4.900 4.470 0.004 0.000 0.244 174 S C 0.455 175.085 174.600 0.051 0.000 0.984 174 S CA -0.073 58.192 58.200 0.108 0.000 1.001 174 S CB 0.543 63.801 63.200 0.096 0.000 0.788 174 S HN 0.444 nan 8.310 nan 0.000 0.456 175 G N 0.000 108.820 108.800 0.034 0.000 5.446 175 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 175 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 175 G CA 0.000 45.102 45.100 0.004 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925