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 1n7k_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSARDILQQG LDRLGSPEDL ASRIDSTLLS PRATEEDVRN LVREASDYGF DATA SEQUENCE RCAVLTPVYT VKISGLAEKL GVKLCSVIGF PLGQAPLEVK LVEAQTVLEA DATA SEQUENCE GATELDVVPH LSLGPEAVYR EVSGIVKLAK SYGAVVKVIL EAPLWDDKTL DATA SEQUENCE SLLVDSSRRA GADIVKTSTG VYTKGGDPVT VFRLASLAKP LGMGVKASGG DATA SEQUENCE IRSGIDAVLA VGAGADIIGT SSAVKVLESF KSLV 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 0.000 177.171 177.300 -0.215 0.000 1.155 2 P CA 0.000 62.934 63.100 -0.276 0.000 0.800 2 P CB 0.000 31.460 31.700 -0.399 0.000 0.726 3 S N -0.482 115.140 115.700 -0.130 0.000 2.713 3 S HA 0.714 5.184 4.470 0.000 0.000 0.283 3 S C 1.190 175.738 174.600 -0.086 0.000 1.161 3 S CA -0.075 58.069 58.200 -0.093 0.000 0.999 3 S CB 1.517 64.683 63.200 -0.057 0.000 1.039 3 S HN 0.656 nan 8.310 nan 0.000 0.548 4 A N 1.287 124.070 122.820 -0.063 0.000 1.908 4 A HA -0.106 4.215 4.320 0.000 0.000 0.218 4 A C 2.336 179.900 177.584 -0.034 0.000 1.181 4 A CA 1.445 53.455 52.037 -0.046 0.000 0.627 4 A CB -0.854 18.127 19.000 -0.032 0.000 0.818 4 A HN 0.894 nan 8.150 nan 0.000 0.445 5 R N -0.430 120.053 120.500 -0.029 0.000 2.091 5 R HA -0.136 4.204 4.340 0.000 0.000 0.238 5 R C 1.727 178.016 176.300 -0.018 0.000 1.136 5 R CA 1.460 57.549 56.100 -0.019 0.000 0.959 5 R CB -0.464 29.827 30.300 -0.016 0.000 0.856 5 R HN 0.508 nan 8.270 nan 0.000 0.437 6 D N 0.925 121.306 120.400 -0.030 0.000 2.106 6 D HA -0.189 4.451 4.640 0.000 0.000 0.191 6 D C 1.934 178.223 176.300 -0.018 0.000 0.997 6 D CA 1.689 55.673 54.000 -0.028 0.000 0.834 6 D CB -0.323 40.446 40.800 -0.051 0.000 0.956 6 D HN 0.364 nan 8.370 nan 0.000 0.448 7 I N -1.590 118.961 120.570 -0.031 0.000 2.286 7 I HA -0.182 3.988 4.170 0.000 0.000 0.248 7 I C 2.291 178.415 176.117 0.012 0.000 1.115 7 I CA 0.898 62.193 61.300 -0.008 0.000 1.392 7 I CB -0.508 37.481 38.000 -0.019 0.000 1.065 7 I HN -0.051 nan 8.210 nan 0.000 0.418 8 L N 0.704 121.931 121.223 0.007 0.000 1.994 8 L HA -0.209 4.131 4.340 0.000 0.000 0.208 8 L C 2.848 179.732 176.870 0.024 0.000 1.071 8 L CA 2.013 56.863 54.840 0.017 0.000 0.745 8 L CB -1.001 41.063 42.059 0.009 0.000 0.892 8 L HN 0.369 nan 8.230 nan 0.000 0.431 9 Q N 0.368 120.178 119.800 0.016 0.000 2.096 9 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 9 Q C 2.177 178.194 176.000 0.029 0.000 0.982 9 Q CA 1.793 57.608 55.803 0.020 0.000 0.850 9 Q CB -0.161 28.585 28.738 0.012 0.000 0.901 9 Q HN 0.422 nan 8.270 nan 0.000 0.422 10 Q N -1.329 118.488 119.800 0.028 0.000 2.124 10 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 10 Q C 1.904 177.931 176.000 0.045 0.000 0.977 10 Q CA 1.244 57.069 55.803 0.037 0.000 0.850 10 Q CB -0.372 28.390 28.738 0.040 0.000 0.901 10 Q HN 0.576 nan 8.270 nan 0.000 0.429 11 G N 0.568 109.397 108.800 0.049 0.000 2.404 11 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 11 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 11 G C 1.350 176.297 174.900 0.079 0.000 1.174 11 G CA 0.440 45.578 45.100 0.063 0.000 0.780 11 G HN 0.187 nan 8.290 nan 0.000 0.537 12 L N 0.551 121.817 121.223 0.071 0.000 2.083 12 L HA -0.065 4.275 4.340 0.000 0.000 0.209 12 L C 2.468 179.380 176.870 0.069 0.000 1.083 12 L CA 1.126 56.012 54.840 0.077 0.000 0.752 12 L CB -0.349 41.741 42.059 0.051 0.000 0.899 12 L HN 0.104 nan 8.230 nan 0.000 0.433 13 D N -0.023 120.409 120.400 0.052 0.000 2.178 13 D HA -0.144 4.496 4.640 0.000 0.000 0.201 13 D C 2.329 178.657 176.300 0.048 0.000 0.980 13 D CA 1.166 55.193 54.000 0.045 0.000 0.842 13 D CB -0.020 40.801 40.800 0.036 0.000 0.948 13 D HN 0.310 nan 8.370 nan 0.000 0.472 14 R N -0.682 119.849 120.500 0.051 0.000 2.140 14 R HA 0.123 4.463 4.340 0.000 0.000 0.213 14 R C 0.070 176.398 176.300 0.046 0.000 1.059 14 R CA 0.165 56.291 56.100 0.043 0.000 1.000 14 R CB 0.369 30.691 30.300 0.036 0.000 0.910 14 R HN -0.012 nan 8.270 nan 0.000 0.455 15 L N 0.751 122.018 121.223 0.074 0.000 2.426 15 L HA 0.318 4.658 4.340 0.000 0.000 0.255 15 L C 0.985 177.970 176.870 0.191 0.000 1.080 15 L CA 0.079 54.975 54.840 0.092 0.000 0.960 15 L CB 1.041 43.143 42.059 0.072 0.000 1.326 15 L HN 0.098 nan 8.230 nan 0.000 0.441 16 G N 0.553 109.436 108.800 0.138 0.000 2.453 16 G HA2 0.042 4.002 3.960 0.000 0.000 0.215 16 G HA3 0.042 4.002 3.960 0.000 0.000 0.215 16 G C 0.578 175.594 174.900 0.193 0.000 1.147 16 G CA 0.782 45.969 45.100 0.145 0.000 0.802 16 G HN 0.533 nan 8.290 nan 0.000 0.535 17 S N -1.158 114.656 115.700 0.189 0.000 2.632 17 S HA 0.597 5.067 4.470 0.000 0.000 0.289 17 S C -2.379 172.356 174.600 0.225 0.000 1.115 17 S CA -1.240 57.089 58.200 0.215 0.000 0.889 17 S CB 2.370 65.639 63.200 0.114 0.000 1.116 17 S HN -0.149 nan 8.310 nan 0.000 0.486 18 P HA -0.050 nan 4.420 nan 0.000 0.216 18 P C 0.861 178.177 177.300 0.027 0.000 1.150 18 P CA 1.242 64.453 63.100 0.185 0.000 0.837 18 P CB 0.037 31.892 31.700 0.258 0.000 0.786 19 E N -0.451 119.778 120.200 0.049 0.000 2.077 19 E HA -0.177 4.173 4.350 0.000 0.000 0.193 19 E C 1.751 178.351 176.600 0.000 0.000 0.989 19 E CA 1.231 57.645 56.400 0.022 0.000 0.800 19 E CB -1.056 28.657 29.700 0.022 0.000 0.746 19 E HN 0.285 nan 8.360 nan 0.000 0.452 20 D N 0.026 120.421 120.400 -0.010 0.000 2.104 20 D HA -0.159 4.481 4.640 0.000 0.000 0.194 20 D C 1.960 178.215 176.300 -0.075 0.000 0.994 20 D CA 0.755 54.740 54.000 -0.026 0.000 0.830 20 D CB -0.299 40.494 40.800 -0.012 0.000 0.959 20 D HN 0.100 nan 8.370 nan 0.000 0.452 21 L N 1.149 122.261 121.223 -0.184 0.000 1.988 21 L HA -0.045 4.295 4.340 0.000 0.000 0.207 21 L C 2.211 179.034 176.870 -0.078 0.000 1.071 21 L CA 2.080 56.766 54.840 -0.257 0.000 0.744 21 L CB -1.075 40.600 42.059 -0.640 0.000 0.893 21 L HN -0.012 nan 8.230 nan 0.000 0.433 22 A N -1.321 121.509 122.820 0.016 0.000 1.958 22 A HA -0.261 4.059 4.320 0.000 0.000 0.221 22 A C 2.436 180.140 177.584 0.200 0.000 1.178 22 A CA 2.214 54.389 52.037 0.230 0.000 0.642 22 A CB -1.171 17.930 19.000 0.168 0.000 0.816 22 A HN 0.559 nan 8.150 nan 0.000 0.453 23 S N -1.131 114.617 115.700 0.079 0.000 2.447 23 S HA -0.071 4.399 4.470 0.000 0.000 0.233 23 S C 1.768 176.393 174.600 0.043 0.000 1.006 23 S CA 1.136 59.372 58.200 0.060 0.000 0.957 23 S CB -0.194 63.022 63.200 0.027 0.000 0.773 23 S HN 0.647 nan 8.310 nan 0.000 0.507 24 R N -0.029 120.482 120.500 0.018 0.000 2.362 24 R HA 0.326 4.666 4.340 0.000 0.000 0.227 24 R C -0.242 176.044 176.300 -0.024 0.000 0.905 24 R CA 0.056 56.153 56.100 -0.006 0.000 1.067 24 R CB 0.337 30.621 30.300 -0.027 0.000 1.078 24 R HN 0.316 nan 8.270 nan 0.000 0.516 25 I N 1.873 122.432 120.570 -0.017 0.000 2.325 25 I HA 0.070 4.240 4.170 0.000 0.000 0.291 25 I C -0.524 175.515 176.117 -0.130 0.000 1.019 25 I CA -0.379 60.850 61.300 -0.118 0.000 1.302 25 I CB 1.106 38.946 38.000 -0.266 0.000 1.401 25 I HN -0.183 nan 8.210 nan 0.000 0.485 26 D N 5.016 125.333 120.400 -0.139 0.000 2.441 26 D HA 0.067 4.707 4.640 0.000 0.000 0.221 26 D C 0.179 176.361 176.300 -0.196 0.000 1.156 26 D CA 0.221 54.151 54.000 -0.116 0.000 0.896 26 D CB 0.863 41.612 40.800 -0.085 0.000 1.028 26 D HN 0.301 nan 8.370 nan 0.000 0.509 27 S N 2.052 117.605 115.700 -0.246 0.000 2.481 27 S HA 0.204 4.674 4.470 0.000 0.000 0.282 27 S C 0.010 174.508 174.600 -0.169 0.000 1.243 27 S CA -0.192 57.818 58.200 -0.316 0.000 1.078 27 S CB -0.021 62.997 63.200 -0.305 0.000 0.916 27 S HN 0.286 nan 8.310 nan 0.000 0.495 28 T N 5.693 120.145 114.554 -0.170 0.000 2.918 28 T HA 0.637 4.987 4.350 0.000 0.000 0.286 28 T C -1.061 173.576 174.700 -0.105 0.000 1.026 28 T CA -0.634 61.389 62.100 -0.128 0.000 1.031 28 T CB 1.429 70.217 68.868 -0.132 0.000 1.046 28 T HN 0.504 nan 8.240 nan 0.000 0.479 29 L N 3.184 124.353 121.223 -0.090 0.000 2.568 29 L HA 0.513 4.853 4.340 0.000 0.000 0.262 29 L C -1.587 175.257 176.870 -0.043 0.000 0.980 29 L CA -0.280 54.519 54.840 -0.067 0.000 0.882 29 L CB 0.736 42.746 42.059 -0.080 0.000 1.198 29 L HN 0.659 nan 8.230 nan 0.000 0.425 30 L N 3.771 124.980 121.223 -0.023 0.000 2.625 30 L HA 0.472 4.812 4.340 0.000 0.000 0.255 30 L C -0.098 176.818 176.870 0.076 0.000 1.493 30 L CA -0.052 54.800 54.840 0.020 0.000 0.796 30 L CB 1.195 43.226 42.059 -0.047 0.000 1.064 30 L HN 0.598 nan 8.230 nan 0.000 0.516 31 S N -0.015 115.725 115.700 0.066 0.000 2.532 31 S HA 0.611 5.081 4.470 0.000 0.000 0.301 31 S C -1.957 172.691 174.600 0.080 0.000 1.083 31 S CA -1.223 57.012 58.200 0.059 0.000 1.025 31 S CB 1.825 65.040 63.200 0.026 0.000 1.056 31 S HN 0.108 nan 8.310 nan 0.000 0.494 32 P HA 0.116 nan 4.420 nan 0.000 0.226 32 P C 0.868 178.206 177.300 0.063 0.000 1.153 32 P CA 0.686 63.822 63.100 0.061 0.000 0.777 32 P CB 0.139 31.860 31.700 0.034 0.000 0.794 33 R N -0.738 119.791 120.500 0.049 0.000 2.254 33 R HA 0.280 4.620 4.340 0.000 0.000 0.195 33 R C 0.775 177.099 176.300 0.039 0.000 0.957 33 R CA -0.101 56.022 56.100 0.038 0.000 1.024 33 R CB -0.106 30.204 30.300 0.017 0.000 0.952 33 R HN 0.076 nan 8.270 nan 0.000 0.484 34 A N 1.926 124.774 122.820 0.046 0.000 2.566 34 A HA 0.072 4.392 4.320 0.000 0.000 0.245 34 A C 0.554 178.130 177.584 -0.013 0.000 1.056 34 A CA 0.389 52.417 52.037 -0.014 0.000 0.757 34 A CB -0.003 18.977 19.000 -0.032 0.000 0.979 34 A HN 0.313 nan 8.150 nan 0.000 0.508 35 T N -0.323 114.163 114.554 -0.113 0.000 2.948 35 T HA 0.459 4.810 4.350 0.000 0.000 0.285 35 T C 0.825 175.360 174.700 -0.275 0.000 1.019 35 T CA -0.546 61.509 62.100 -0.074 0.000 1.013 35 T CB 1.204 70.057 68.868 -0.025 0.000 1.117 35 T HN 0.532 nan 8.240 nan 0.000 0.533 36 E N 0.281 120.414 120.200 -0.111 0.000 2.085 36 E HA -0.172 4.178 4.350 0.000 0.000 0.194 36 E C 1.873 178.393 176.600 -0.134 0.000 0.994 36 E CA 1.616 57.944 56.400 -0.121 0.000 0.801 36 E CB -0.235 29.498 29.700 0.056 0.000 0.743 36 E HN 0.866 nan 8.360 nan 0.000 0.453 37 E N 1.377 121.529 120.200 -0.080 0.000 2.058 37 E HA -0.184 4.166 4.350 0.000 0.000 0.194 37 E C 1.563 178.110 176.600 -0.088 0.000 0.997 37 E CA 1.764 58.128 56.400 -0.061 0.000 0.801 37 E CB -0.230 29.449 29.700 -0.035 0.000 0.746 37 E HN 0.145 nan 8.360 nan 0.000 0.450 38 D N -0.338 119.989 120.400 -0.122 0.000 2.123 38 D HA -0.139 4.501 4.640 0.000 0.000 0.196 38 D C 2.061 178.270 176.300 -0.152 0.000 0.992 38 D CA 1.539 55.465 54.000 -0.125 0.000 0.833 38 D CB -0.277 40.439 40.800 -0.140 0.000 0.954 38 D HN 0.164 nan 8.370 nan 0.000 0.455 39 V N 1.239 121.002 119.914 -0.252 0.000 2.343 39 V HA -0.224 3.896 4.120 0.000 0.000 0.247 39 V C 2.507 178.534 176.094 -0.112 0.000 1.051 39 V CA 1.475 63.634 62.300 -0.235 0.000 1.036 39 V CB -0.387 31.200 31.823 -0.394 0.000 0.654 39 V HN 0.144 nan 8.190 nan 0.000 0.451 40 R N 0.259 120.707 120.500 -0.088 0.000 2.081 40 R HA -0.166 4.174 4.340 0.000 0.000 0.235 40 R C 2.182 178.469 176.300 -0.021 0.000 1.131 40 R CA 1.963 58.040 56.100 -0.038 0.000 0.960 40 R CB -0.548 29.735 30.300 -0.027 0.000 0.856 40 R HN 0.654 nan 8.270 nan 0.000 0.436 41 N N 0.635 119.319 118.700 -0.026 0.000 2.120 41 N HA -0.182 4.558 4.740 0.000 0.000 0.188 41 N C 1.836 177.355 175.510 0.015 0.000 1.024 41 N CA 0.742 53.790 53.050 -0.002 0.000 0.852 41 N CB -0.103 38.378 38.487 -0.009 0.000 1.003 41 N HN 0.051 nan 8.380 nan 0.000 0.424 42 L N 1.114 122.332 121.223 -0.008 0.000 1.989 42 L HA -0.150 4.190 4.340 0.000 0.000 0.211 42 L C 1.984 178.884 176.870 0.050 0.000 1.071 42 L CA 1.479 56.326 54.840 0.012 0.000 0.749 42 L CB -0.469 41.571 42.059 -0.031 0.000 0.890 42 L HN -0.040 nan 8.230 nan 0.000 0.431 43 V N -0.031 119.899 119.914 0.026 0.000 2.407 43 V HA -0.256 3.864 4.120 0.000 0.000 0.248 43 V C 2.711 178.835 176.094 0.050 0.000 1.055 43 V CA 2.117 64.440 62.300 0.039 0.000 1.049 43 V CB -0.773 31.061 31.823 0.018 0.000 0.662 43 V HN 0.462 nan 8.190 nan 0.000 0.455 44 R N -0.027 120.497 120.500 0.040 0.000 2.075 44 R HA -0.126 4.214 4.340 0.000 0.000 0.232 44 R C 2.265 178.602 176.300 0.062 0.000 1.126 44 R CA 1.533 57.656 56.100 0.037 0.000 0.963 44 R CB -0.283 30.032 30.300 0.026 0.000 0.858 44 R HN 0.613 nan 8.270 nan 0.000 0.435 45 E N 0.647 120.911 120.200 0.107 0.000 2.152 45 E HA -0.104 4.246 4.350 0.000 0.000 0.192 45 E C 2.028 178.748 176.600 0.200 0.000 0.983 45 E CA 0.823 57.342 56.400 0.198 0.000 0.818 45 E CB -0.034 29.806 29.700 0.233 0.000 0.758 45 E HN 0.334 nan 8.360 nan 0.000 0.467 46 A N 1.241 124.179 122.820 0.197 0.000 1.908 46 A HA -0.227 4.093 4.320 0.000 0.000 0.218 46 A C 2.299 179.906 177.584 0.038 0.000 1.181 46 A CA 1.880 54.058 52.037 0.236 0.000 0.627 46 A CB -0.597 18.541 19.000 0.230 0.000 0.818 46 A HN 0.229 nan 8.150 nan 0.000 0.445 47 S N -0.365 115.353 115.700 0.030 0.000 2.355 47 S HA -0.186 4.284 4.470 0.000 0.000 0.222 47 S C 1.727 176.283 174.600 -0.073 0.000 1.031 47 S CA 1.675 59.865 58.200 -0.015 0.000 0.993 47 S CB -0.546 62.651 63.200 -0.005 0.000 0.859 47 S HN 0.550 nan 8.310 nan 0.000 0.453 48 D N 0.108 120.463 120.400 -0.075 0.000 2.116 48 D HA -0.111 4.529 4.640 0.000 0.000 0.193 48 D C 1.436 177.529 176.300 -0.344 0.000 0.998 48 D CA 1.530 55.420 54.000 -0.183 0.000 0.836 48 D CB -0.464 40.234 40.800 -0.169 0.000 0.951 48 D HN 0.601 nan 8.370 nan 0.000 0.449 49 Y N -0.450 119.599 120.300 -0.419 0.000 2.511 49 Y HA 0.241 4.791 4.550 0.000 0.000 0.279 49 Y C 1.659 177.205 175.900 -0.590 0.000 1.157 49 Y CA 0.394 58.104 58.100 -0.650 0.000 1.300 49 Y CB 0.385 38.037 38.460 -1.346 0.000 1.052 49 Y HN 0.032 nan 8.280 nan 0.000 0.529 50 G N 0.275 108.910 108.800 -0.275 0.000 2.246 50 G HA2 -0.301 3.659 3.960 0.000 0.000 0.273 50 G HA3 -0.301 3.659 3.960 0.000 0.000 0.273 50 G C -0.197 174.681 174.900 -0.036 0.000 1.055 50 G CA -0.359 44.665 45.100 -0.126 0.000 0.851 50 G HN 0.115 nan 8.290 nan 0.000 0.500 51 F N -0.684 119.302 119.950 0.060 0.000 2.490 51 F HA 0.422 4.949 4.527 0.000 0.000 0.336 51 F C 1.957 177.761 175.800 0.005 0.000 1.178 51 F CA -0.588 57.425 58.000 0.021 0.000 1.301 51 F CB 0.448 39.451 39.000 0.005 0.000 1.175 51 F HN 0.137 nan 8.300 nan 0.000 0.593 52 R N 0.410 121.035 120.500 0.208 0.000 2.091 52 R HA -0.088 4.253 4.340 0.000 0.000 0.238 52 R C -0.008 176.339 176.300 0.077 0.000 1.136 52 R CA 1.970 58.128 56.100 0.097 0.000 0.959 52 R CB -0.050 30.280 30.300 0.050 0.000 0.856 52 R HN 0.841 nan 8.270 nan 0.000 0.437 53 C N -4.726 114.623 119.300 0.080 0.000 3.211 53 C HA 0.743 5.203 4.460 0.000 0.000 0.350 53 C C -1.425 173.590 174.990 0.041 0.000 1.413 53 C CA -0.892 58.157 59.018 0.052 0.000 1.203 53 C CB 1.002 28.753 27.740 0.019 0.000 1.506 53 C HN 0.316 nan 8.230 nan 0.000 0.448 54 A N 0.719 123.552 122.820 0.023 0.000 2.303 54 A HA 0.770 5.091 4.320 0.000 0.000 0.320 54 A C -0.756 176.811 177.584 -0.028 0.000 1.192 54 A CA -0.435 51.604 52.037 0.002 0.000 0.821 54 A CB 0.918 19.928 19.000 0.018 0.000 1.188 54 A HN 1.630 nan 8.150 nan 0.000 0.492 55 V N 4.162 124.041 119.914 -0.058 0.000 2.370 55 V HA 0.559 4.679 4.120 0.000 0.000 0.283 55 V C -0.090 175.952 176.094 -0.086 0.000 1.023 55 V CA -0.026 62.223 62.300 -0.085 0.000 0.857 55 V CB 0.597 32.347 31.823 -0.121 0.000 0.985 55 V HN 0.814 nan 8.190 nan 0.000 0.443 56 L N 3.011 124.192 121.223 -0.070 0.000 2.397 56 L HA 0.658 4.998 4.340 0.000 0.000 0.251 56 L C 0.445 177.293 176.870 -0.037 0.000 1.064 56 L CA -0.810 54.014 54.840 -0.028 0.000 0.859 56 L CB 2.725 44.808 42.059 0.039 0.000 1.468 56 L HN 0.681 nan 8.230 nan 0.000 0.411 57 T N -3.285 111.287 114.554 0.030 0.000 2.828 57 T HA 0.227 4.578 4.350 0.000 0.000 0.290 57 T C -2.134 172.564 174.700 -0.003 0.000 1.019 57 T CA -1.408 60.696 62.100 0.007 0.000 1.031 57 T CB 1.036 69.929 68.868 0.041 0.000 1.001 57 T HN 0.305 nan 8.240 nan 0.000 0.531 58 P HA -0.115 nan 4.420 nan 0.000 0.215 58 P C 1.763 179.030 177.300 -0.056 0.000 1.157 58 P CA 0.600 63.678 63.100 -0.037 0.000 0.874 58 P CB -0.181 31.498 31.700 -0.034 0.000 0.790 59 V N -1.792 118.053 119.914 -0.116 0.000 2.295 59 V HA -0.258 3.863 4.120 0.000 0.000 0.246 59 V C 2.174 178.180 176.094 -0.148 0.000 1.049 59 V CA 1.858 64.046 62.300 -0.187 0.000 1.024 59 V CB -1.429 30.187 31.823 -0.344 0.000 0.648 59 V HN 0.043 nan 8.190 nan 0.000 0.447 60 Y N 0.630 120.921 120.300 -0.015 0.000 2.373 60 Y HA -0.121 4.429 4.550 0.000 0.000 0.293 60 Y C 2.747 178.634 175.900 -0.020 0.000 1.129 60 Y CA 1.183 59.273 58.100 -0.016 0.000 1.226 60 Y CB -1.323 37.127 38.460 -0.018 0.000 1.000 60 Y HN 0.204 nan 8.280 nan 0.000 0.549 61 T N -0.535 114.084 114.554 0.108 0.000 2.720 61 T HA -0.160 4.190 4.350 0.000 0.000 0.268 61 T C 2.200 176.920 174.700 0.034 0.000 1.037 61 T CA 1.638 63.767 62.100 0.048 0.000 1.144 61 T CB -0.654 68.217 68.868 0.006 0.000 0.864 61 T HN 0.102 nan 8.240 nan 0.000 0.444 62 V N 1.322 121.247 119.914 0.019 0.000 2.307 62 V HA -0.149 3.971 4.120 0.000 0.000 0.245 62 V C 2.436 178.547 176.094 0.028 0.000 1.045 62 V CA 1.581 63.886 62.300 0.008 0.000 1.024 62 V CB -0.431 31.384 31.823 -0.013 0.000 0.651 62 V HN 0.462 nan 8.190 nan 0.000 0.449 63 K N -0.616 119.817 120.400 0.055 0.000 2.147 63 K HA -0.112 4.208 4.320 0.000 0.000 0.205 63 K C 1.832 178.474 176.600 0.070 0.000 1.049 63 K CA 1.360 57.692 56.287 0.075 0.000 0.936 63 K CB -0.160 32.422 32.500 0.136 0.000 0.722 63 K HN 0.313 nan 8.250 nan 0.000 0.446 64 I N 0.998 121.613 120.570 0.075 0.000 3.728 64 I HA -0.110 4.060 4.170 0.000 0.000 0.307 64 I C 1.760 177.895 176.117 0.031 0.000 1.276 64 I CA 0.382 61.711 61.300 0.047 0.000 1.285 64 I CB -0.017 38.008 38.000 0.041 0.000 1.038 64 I HN 0.056 nan 8.210 nan 0.000 0.445 65 S N -0.135 115.582 115.700 0.028 0.000 2.380 65 S HA -0.191 4.279 4.470 0.000 0.000 0.229 65 S C 2.242 176.853 174.600 0.017 0.000 1.043 65 S CA 1.300 59.511 58.200 0.018 0.000 1.038 65 S CB -1.638 61.569 63.200 0.012 0.000 0.872 65 S HN 0.456 nan 8.310 nan 0.000 0.456 66 G N 2.001 110.812 108.800 0.018 0.000 2.433 66 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 66 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 66 G C 1.376 176.284 174.900 0.014 0.000 1.186 66 G CA 1.019 46.128 45.100 0.016 0.000 0.779 66 G HN 0.473 nan 8.290 nan 0.000 0.543 67 L N 1.508 122.740 121.223 0.015 0.000 2.017 67 L HA 0.103 4.443 4.340 0.000 0.000 0.208 67 L C 3.117 179.994 176.870 0.013 0.000 1.073 67 L CA 2.248 57.095 54.840 0.013 0.000 0.745 67 L CB -0.879 41.188 42.059 0.012 0.000 0.894 67 L HN 0.261 nan 8.230 nan 0.000 0.432 68 A N -0.787 122.042 122.820 0.015 0.000 1.892 68 A HA -0.322 3.998 4.320 0.000 0.000 0.218 68 A C 2.344 179.937 177.584 0.015 0.000 1.188 68 A CA 2.079 54.125 52.037 0.016 0.000 0.631 68 A CB -0.856 18.154 19.000 0.017 0.000 0.822 68 A HN 0.648 nan 8.150 nan 0.000 0.447 69 E N -0.319 119.890 120.200 0.014 0.000 2.077 69 E HA -0.253 4.097 4.350 0.000 0.000 0.193 69 E C 2.108 178.715 176.600 0.011 0.000 0.989 69 E CA 1.554 57.962 56.400 0.013 0.000 0.800 69 E CB -0.153 29.555 29.700 0.014 0.000 0.746 69 E HN 0.642 nan 8.360 nan 0.000 0.452 70 K N 0.295 120.701 120.400 0.010 0.000 2.057 70 K HA -0.122 4.198 4.320 0.000 0.000 0.207 70 K C 1.853 178.456 176.600 0.005 0.000 1.049 70 K CA 1.249 57.540 56.287 0.007 0.000 0.931 70 K CB -0.020 32.484 32.500 0.006 0.000 0.714 70 K HN 0.214 nan 8.250 nan 0.000 0.440 71 L N 0.016 121.243 121.223 0.006 0.000 2.592 71 L HA 0.195 4.536 4.340 0.000 0.000 0.227 71 L C 0.755 177.628 176.870 0.005 0.000 1.127 71 L CA 0.257 55.099 54.840 0.004 0.000 0.884 71 L CB 0.193 42.255 42.059 0.006 0.000 1.065 71 L HN 0.501 nan 8.230 nan 0.000 0.457 72 G N 1.238 110.043 108.800 0.008 0.000 2.295 72 G HA2 -0.236 3.724 3.960 0.000 0.000 0.287 72 G HA3 -0.236 3.724 3.960 0.000 0.000 0.287 72 G C -0.105 174.804 174.900 0.015 0.000 1.055 72 G CA 0.039 45.145 45.100 0.010 0.000 0.922 72 G HN 0.139 nan 8.290 nan 0.000 0.503 73 V N 0.565 120.490 119.914 0.019 0.000 2.370 73 V HA 0.384 4.505 4.120 0.000 0.000 0.283 73 V C 0.857 176.967 176.094 0.025 0.000 1.023 73 V CA -0.803 61.514 62.300 0.028 0.000 0.857 73 V CB 1.648 33.492 31.823 0.034 0.000 0.985 73 V HN 0.498 nan 8.190 nan 0.000 0.443 74 K N 4.910 125.326 120.400 0.027 0.000 2.382 74 K HA 0.382 4.702 4.320 0.000 0.000 0.275 74 K C -0.955 175.655 176.600 0.016 0.000 1.009 74 K CA -0.194 56.106 56.287 0.021 0.000 0.970 74 K CB 0.449 32.962 32.500 0.022 0.000 0.934 74 K HN 0.576 nan 8.250 nan 0.000 0.479 75 L N 4.533 125.761 121.223 0.008 0.000 2.329 75 L HA 0.432 4.772 4.340 0.000 0.000 0.279 75 L C -0.683 176.180 176.870 -0.012 0.000 1.014 75 L CA -1.100 53.740 54.840 -0.001 0.000 0.814 75 L CB 1.766 43.825 42.059 -0.001 0.000 1.257 75 L HN 0.733 nan 8.230 nan 0.000 0.424 76 C N 2.412 121.698 119.300 -0.022 0.000 2.396 76 C HA 0.706 5.166 4.460 0.000 0.000 0.321 76 C C 0.068 175.027 174.990 -0.052 0.000 1.233 76 C CA -0.335 58.662 59.018 -0.036 0.000 1.440 76 C CB 1.352 29.068 27.740 -0.040 0.000 2.110 76 C HN 0.837 nan 8.230 nan 0.000 0.473 77 S N 4.076 119.744 115.700 -0.055 0.000 2.501 77 S HA 0.743 5.213 4.470 0.000 0.000 0.301 77 S C -0.228 174.324 174.600 -0.080 0.000 1.096 77 S CA -0.448 57.713 58.200 -0.065 0.000 1.063 77 S CB 1.373 64.544 63.200 -0.049 0.000 1.042 77 S HN 1.565 nan 8.310 nan 0.000 0.494 78 V N 3.281 123.121 119.914 -0.124 0.000 2.732 78 V HA 0.642 4.762 4.120 0.000 0.000 0.297 78 V C -0.453 175.638 176.094 -0.005 0.000 1.060 78 V CA -0.521 61.700 62.300 -0.131 0.000 1.038 78 V CB 0.601 32.175 31.823 -0.415 0.000 1.003 78 V HN 0.718 nan 8.190 nan 0.000 0.481 79 I N 3.459 124.068 120.570 0.065 0.000 2.466 79 I HA 0.584 4.754 4.170 0.000 0.000 0.289 79 I C 1.037 177.230 176.117 0.127 0.000 1.026 79 I CA 0.392 61.736 61.300 0.074 0.000 1.078 79 I CB 0.716 38.739 38.000 0.038 0.000 1.249 79 I HN 1.082 nan 8.210 nan 0.000 0.429 80 G N 5.074 113.939 108.800 0.109 0.000 2.258 80 G HA2 -0.317 3.643 3.960 0.000 0.000 0.274 80 G HA3 -0.317 3.643 3.960 0.000 0.000 0.274 80 G C -0.090 174.895 174.900 0.142 0.000 1.021 80 G CA 0.199 45.357 45.100 0.095 0.000 0.798 80 G HN 0.536 nan 8.290 nan 0.000 0.507 81 F N 1.309 121.275 119.950 0.027 0.000 2.396 81 F HA 0.615 5.142 4.527 0.000 0.000 0.343 81 F C -0.299 175.532 175.800 0.051 0.000 1.104 81 F CA -1.627 56.399 58.000 0.044 0.000 1.161 81 F CB 1.504 40.523 39.000 0.031 0.000 1.146 81 F HN -0.034 nan 8.300 nan 0.000 0.522 82 P HA 0.045 nan 4.420 nan 0.000 0.268 82 P C 1.090 178.282 177.300 -0.179 0.000 1.248 82 P CA 0.319 62.837 63.100 -0.970 0.000 0.851 82 P CB 0.621 31.472 31.700 -1.416 0.000 1.238 83 L N 0.793 122.005 121.223 -0.019 0.000 2.270 83 L HA 0.331 4.671 4.340 0.000 0.000 0.210 83 L C 1.476 178.273 176.870 -0.123 0.000 1.104 83 L CA 1.774 56.574 54.840 -0.067 0.000 0.804 83 L CB -1.285 40.735 42.059 -0.066 0.000 0.937 83 L HN 0.241 nan 8.230 nan 0.000 0.450 84 G N -0.035 108.726 108.800 -0.065 0.000 2.225 84 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 84 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 84 G C 0.677 175.497 174.900 -0.133 0.000 1.024 84 G CA 0.728 45.800 45.100 -0.046 0.000 0.784 84 G HN 0.529 nan 8.290 nan 0.000 0.507 85 Q N -0.557 119.122 119.800 -0.202 0.000 2.206 85 Q HA 0.580 4.920 4.340 0.000 0.000 0.265 85 Q C 0.862 176.771 176.000 -0.152 0.000 0.866 85 Q CA 0.291 55.891 55.803 -0.339 0.000 1.073 85 Q CB 0.932 29.380 28.738 -0.484 0.000 1.165 85 Q HN 0.698 nan 8.270 nan 0.000 0.465 86 A N 1.956 124.736 122.820 -0.066 0.000 2.295 86 A HA 0.666 4.986 4.320 0.000 0.000 0.318 86 A C -2.306 175.284 177.584 0.009 0.000 1.134 86 A CA -1.482 50.542 52.037 -0.021 0.000 0.827 86 A CB 0.317 19.312 19.000 -0.008 0.000 1.136 86 A HN 0.032 nan 8.150 nan 0.000 0.493 87 P HA 0.053 nan 4.420 nan 0.000 0.272 87 P C 0.896 178.211 177.300 0.027 0.000 1.230 87 P CA -0.421 62.700 63.100 0.035 0.000 0.788 87 P CB 0.624 32.340 31.700 0.026 0.000 0.949 88 L N 1.858 123.097 121.223 0.026 0.000 2.043 88 L HA -0.219 4.121 4.340 0.000 0.000 0.212 88 L C 2.484 179.360 176.870 0.009 0.000 1.075 88 L CA 2.156 57.005 54.840 0.015 0.000 0.752 88 L CB -1.422 40.640 42.059 0.004 0.000 0.891 88 L HN 0.592 nan 8.230 nan 0.000 0.432 89 E N -0.867 119.338 120.200 0.008 0.000 2.070 89 E HA -0.235 4.115 4.350 0.000 0.000 0.197 89 E C 1.992 178.596 176.600 0.006 0.000 1.004 89 E CA 2.259 58.662 56.400 0.006 0.000 0.805 89 E CB -0.170 29.533 29.700 0.006 0.000 0.744 89 E HN 0.427 nan 8.360 nan 0.000 0.451 90 V N 1.337 121.255 119.914 0.007 0.000 2.295 90 V HA -0.255 3.865 4.120 0.000 0.000 0.246 90 V C 2.384 178.482 176.094 0.006 0.000 1.049 90 V CA 2.252 64.555 62.300 0.005 0.000 1.024 90 V CB -0.499 31.327 31.823 0.005 0.000 0.648 90 V HN 0.259 nan 8.190 nan 0.000 0.447 91 K N -0.183 120.224 120.400 0.010 0.000 2.097 91 K HA -0.117 4.203 4.320 0.000 0.000 0.206 91 K C 2.098 178.701 176.600 0.005 0.000 1.049 91 K CA 1.296 57.591 56.287 0.012 0.000 0.933 91 K CB -0.307 32.205 32.500 0.020 0.000 0.717 91 K HN 0.370 nan 8.250 nan 0.000 0.442 92 L N 0.487 121.712 121.223 0.004 0.000 2.093 92 L HA -0.167 4.173 4.340 0.000 0.000 0.208 92 L C 2.333 179.202 176.870 -0.001 0.000 1.085 92 L CA 0.774 55.616 54.840 0.003 0.000 0.755 92 L CB -0.392 41.671 42.059 0.007 0.000 0.904 92 L HN -0.015 nan 8.230 nan 0.000 0.435 93 V N -0.021 119.892 119.914 -0.001 0.000 2.307 93 V HA -0.300 3.820 4.120 0.000 0.000 0.245 93 V C 2.474 178.558 176.094 -0.015 0.000 1.045 93 V CA 2.021 64.318 62.300 -0.005 0.000 1.024 93 V CB -0.426 31.395 31.823 -0.003 0.000 0.651 93 V HN 0.510 nan 8.190 nan 0.000 0.449 94 E N 0.333 120.524 120.200 -0.014 0.000 2.058 94 E HA -0.258 4.093 4.350 0.000 0.000 0.194 94 E C 2.207 178.785 176.600 -0.036 0.000 0.997 94 E CA 1.604 57.992 56.400 -0.020 0.000 0.801 94 E CB -0.262 29.434 29.700 -0.007 0.000 0.746 94 E HN 0.557 nan 8.360 nan 0.000 0.450 95 A N 0.615 123.413 122.820 -0.036 0.000 1.898 95 A HA -0.245 4.075 4.320 0.000 0.000 0.216 95 A C 2.138 179.654 177.584 -0.114 0.000 1.181 95 A CA 1.730 53.729 52.037 -0.063 0.000 0.620 95 A CB -0.690 18.284 19.000 -0.043 0.000 0.819 95 A HN 0.342 nan 8.150 nan 0.000 0.442 96 Q N 0.452 120.202 119.800 -0.082 0.000 2.077 96 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 96 Q C 2.129 178.054 176.000 -0.125 0.000 0.989 96 Q CA 3.266 59.010 55.803 -0.098 0.000 0.853 96 Q CB -1.031 27.699 28.738 -0.013 0.000 0.907 96 Q HN 0.731 nan 8.270 nan 0.000 0.418 97 T N -2.620 111.887 114.554 -0.079 0.000 2.746 97 T HA -0.113 4.237 4.350 0.000 0.000 0.267 97 T C 1.839 176.484 174.700 -0.092 0.000 1.039 97 T CA 1.623 63.683 62.100 -0.067 0.000 1.142 97 T CB -0.817 68.025 68.868 -0.044 0.000 0.866 97 T HN 0.092 nan 8.240 nan 0.000 0.444 98 V N 1.557 121.407 119.914 -0.106 0.000 2.427 98 V HA 0.012 4.132 4.120 0.000 0.000 0.248 98 V C 2.803 178.796 176.094 -0.169 0.000 1.051 98 V CA 1.339 63.575 62.300 -0.107 0.000 1.048 98 V CB -0.757 31.014 31.823 -0.087 0.000 0.666 98 V HN 0.448 nan 8.190 nan 0.000 0.456 99 L N -0.358 120.686 121.223 -0.298 0.000 2.093 99 L HA -0.155 4.185 4.340 0.000 0.000 0.208 99 L C 2.559 179.154 176.870 -0.458 0.000 1.085 99 L CA 1.504 56.016 54.840 -0.547 0.000 0.755 99 L CB -0.565 40.815 42.059 -1.132 0.000 0.904 99 L HN 0.374 nan 8.230 nan 0.000 0.435 100 E N 0.151 120.177 120.200 -0.290 0.000 2.153 100 E HA -0.191 4.159 4.350 0.000 0.000 0.194 100 E C 2.134 178.719 176.600 -0.024 0.000 0.988 100 E CA 1.058 57.420 56.400 -0.063 0.000 0.811 100 E CB -0.090 29.602 29.700 -0.013 0.000 0.746 100 E HN 0.496 nan 8.360 nan 0.000 0.466 101 A N -0.017 122.771 122.820 -0.054 0.000 2.169 101 A HA 0.197 4.517 4.320 0.000 0.000 0.212 101 A C 1.745 179.320 177.584 -0.014 0.000 1.153 101 A CA 1.046 53.069 52.037 -0.024 0.000 0.756 101 A CB 0.060 19.045 19.000 -0.026 0.000 0.813 101 A HN 0.356 nan 8.150 nan 0.000 0.471 102 G N -2.508 106.276 108.800 -0.027 0.000 2.205 102 G HA2 0.206 4.166 3.960 0.000 0.000 0.180 102 G HA3 0.206 4.166 3.960 0.000 0.000 0.180 102 G C 0.346 175.238 174.900 -0.014 0.000 1.004 102 G CA -0.006 45.093 45.100 -0.002 0.000 0.670 102 G HN 1.421 nan 8.290 nan 0.000 0.496 103 A N 0.883 123.676 122.820 -0.046 0.000 2.488 103 A HA 0.601 4.921 4.320 0.000 0.000 0.249 103 A C 1.467 179.031 177.584 -0.033 0.000 1.083 103 A CA 1.581 53.593 52.037 -0.042 0.000 0.768 103 A CB 0.242 19.205 19.000 -0.062 0.000 1.017 103 A HN 1.404 nan 8.150 nan 0.000 0.496 104 T N -0.493 114.055 114.554 -0.009 0.000 3.054 104 T HA 0.329 4.679 4.350 0.000 0.000 0.255 104 T C 0.200 174.903 174.700 0.005 0.000 1.035 104 T CA 0.172 62.277 62.100 0.009 0.000 0.941 104 T CB -0.104 68.777 68.868 0.022 0.000 1.026 104 T HN 0.704 nan 8.240 nan 0.000 0.533 105 E N 0.729 120.923 120.200 -0.010 0.000 2.366 105 E HA 0.607 4.957 4.350 0.000 0.000 0.278 105 E C -1.646 174.940 176.600 -0.022 0.000 0.923 105 E CA -0.859 55.535 56.400 -0.010 0.000 0.761 105 E CB 2.646 32.342 29.700 -0.008 0.000 1.231 105 E HN 0.186 nan 8.360 nan 0.000 0.443 106 L N 1.693 122.906 121.223 -0.016 0.000 2.409 106 L HA 0.423 4.764 4.340 0.000 0.000 0.272 106 L C -1.077 175.787 176.870 -0.009 0.000 0.980 106 L CA -0.901 53.927 54.840 -0.020 0.000 0.826 106 L CB 1.836 43.886 42.059 -0.015 0.000 1.268 106 L HN 0.396 nan 8.230 nan 0.000 0.407 107 D N 2.556 122.945 120.400 -0.019 0.000 2.485 107 D HA 0.313 4.953 4.640 0.000 0.000 0.221 107 D C -0.397 175.929 176.300 0.042 0.000 1.112 107 D CA 0.010 54.008 54.000 -0.002 0.000 0.911 107 D CB 1.505 42.275 40.800 -0.050 0.000 1.019 107 D HN 0.010 nan 8.370 nan 0.000 0.516 108 V N 2.338 122.288 119.914 0.060 0.000 2.546 108 V HA 0.269 4.389 4.120 0.000 0.000 0.284 108 V C 0.410 176.576 176.094 0.120 0.000 1.050 108 V CA -0.712 61.638 62.300 0.084 0.000 0.981 108 V CB 1.793 33.648 31.823 0.054 0.000 0.990 108 V HN 0.156 nan 8.190 nan 0.000 0.474 109 V N 8.020 128.021 119.914 0.145 0.000 2.311 109 V HA 0.338 4.458 4.120 0.000 0.000 0.275 109 V C -1.854 174.299 176.094 0.098 0.000 1.022 109 V CA -1.359 61.025 62.300 0.140 0.000 0.830 109 V CB 1.390 33.303 31.823 0.151 0.000 1.012 109 V HN 0.771 nan 8.190 nan 0.000 0.452 110 P HA 0.161 nan 4.420 nan 0.000 0.279 110 P C -0.493 176.883 177.300 0.126 0.000 1.276 110 P CA -0.553 62.600 63.100 0.089 0.000 0.801 110 P CB 0.827 32.567 31.700 0.067 0.000 1.127 111 H N 0.504 119.579 119.070 0.008 0.000 3.045 111 H HA 0.190 4.746 4.556 0.000 0.000 0.254 111 H C 1.224 176.550 175.328 -0.003 0.000 1.747 111 H CA -0.419 55.631 56.048 0.002 0.000 1.444 111 H CB -0.810 28.948 29.762 -0.007 0.000 1.778 111 H HN 0.156 nan 8.280 nan 0.000 0.544 112 L N 1.968 123.319 121.223 0.214 0.000 2.013 112 L HA -0.258 4.082 4.340 0.000 0.000 0.212 112 L C 2.607 179.488 176.870 0.017 0.000 1.073 112 L CA 1.671 56.568 54.840 0.095 0.000 0.753 112 L CB -0.660 41.533 42.059 0.223 0.000 0.890 112 L HN 0.595 nan 8.230 nan 0.000 0.432 113 S N -0.561 115.264 115.700 0.208 0.000 2.584 113 S HA -0.071 4.399 4.470 0.000 0.000 0.240 113 S C 1.661 176.237 174.600 -0.041 0.000 0.975 113 S CA 0.620 58.903 58.200 0.137 0.000 0.949 113 S CB -0.514 62.838 63.200 0.253 0.000 0.761 113 S HN 0.414 nan 8.310 nan 0.000 0.536 114 L N 1.063 122.154 121.223 -0.220 0.000 2.591 114 L HA 0.307 4.647 4.340 0.000 0.000 0.228 114 L C 1.289 178.042 176.870 -0.195 0.000 1.133 114 L CA 0.375 55.022 54.840 -0.321 0.000 0.880 114 L CB -0.773 40.944 42.059 -0.571 0.000 1.033 114 L HN 0.682 nan 8.230 nan 0.000 0.450 115 G N -0.475 108.214 108.800 -0.184 0.000 2.629 115 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 115 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 115 G C -2.405 172.404 174.900 -0.151 0.000 1.232 115 G CA -0.768 44.228 45.100 -0.173 0.000 0.803 115 G HN -0.100 nan 8.290 nan 0.000 0.638 116 P HA -0.110 nan 4.420 nan 0.000 0.216 116 P C 1.631 178.914 177.300 -0.029 0.000 1.153 116 P CA 1.820 64.857 63.100 -0.105 0.000 0.858 116 P CB 0.243 31.875 31.700 -0.114 0.000 0.789 117 E N -0.059 120.125 120.200 -0.026 0.000 2.051 117 E HA -0.166 4.184 4.350 0.000 0.000 0.192 117 E C 1.960 178.604 176.600 0.073 0.000 0.991 117 E CA 1.759 58.181 56.400 0.038 0.000 0.799 117 E CB -1.224 28.479 29.700 0.004 0.000 0.748 117 E HN 0.069 nan 8.360 nan 0.000 0.449 118 A N 0.133 122.948 122.820 -0.007 0.000 1.902 118 A HA -0.142 4.178 4.320 0.000 0.000 0.217 118 A C 2.544 180.116 177.584 -0.021 0.000 1.181 118 A CA 1.740 53.756 52.037 -0.034 0.000 0.623 118 A CB -0.840 18.099 19.000 -0.103 0.000 0.818 118 A HN 0.200 nan 8.150 nan 0.000 0.443 119 V N -1.190 118.714 119.914 -0.018 0.000 2.343 119 V HA -0.311 3.810 4.120 0.000 0.000 0.247 119 V C 2.346 178.456 176.094 0.026 0.000 1.051 119 V CA 2.116 64.415 62.300 -0.003 0.000 1.036 119 V CB -1.120 30.691 31.823 -0.019 0.000 0.654 119 V HN 0.753 nan 8.190 nan 0.000 0.451 120 Y N 1.362 121.635 120.300 -0.046 0.000 2.097 120 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 120 Y C 2.781 178.668 175.900 -0.023 0.000 1.152 120 Y CA 1.943 60.023 58.100 -0.033 0.000 1.136 120 Y CB -0.173 38.264 38.460 -0.038 0.000 0.975 120 Y HN 0.070 nan 8.280 nan 0.000 0.498 121 R N 0.201 120.533 120.500 -0.281 0.000 2.073 121 R HA -0.196 4.145 4.340 0.000 0.000 0.234 121 R C 2.387 178.546 176.300 -0.236 0.000 1.134 121 R CA 1.776 57.668 56.100 -0.347 0.000 0.952 121 R CB -0.488 29.741 30.300 -0.119 0.000 0.850 121 R HN 0.536 nan 8.270 nan 0.000 0.433 122 E N 0.718 120.842 120.200 -0.127 0.000 2.051 122 E HA -0.167 4.183 4.350 0.000 0.000 0.192 122 E C 1.905 178.458 176.600 -0.079 0.000 0.991 122 E CA 1.413 57.769 56.400 -0.074 0.000 0.799 122 E CB 0.148 29.834 29.700 -0.023 0.000 0.748 122 E HN 0.095 nan 8.360 nan 0.000 0.449 123 V N 0.739 120.604 119.914 -0.083 0.000 2.515 123 V HA -0.203 3.917 4.120 0.000 0.000 0.250 123 V C 2.390 178.426 176.094 -0.097 0.000 1.058 123 V CA 1.720 63.984 62.300 -0.059 0.000 1.064 123 V CB -0.345 31.464 31.823 -0.023 0.000 0.675 123 V HN 0.245 nan 8.190 nan 0.000 0.461 124 S N 0.664 116.240 115.700 -0.207 0.000 2.383 124 S HA -0.153 4.317 4.470 0.000 0.000 0.229 124 S C 2.082 176.604 174.600 -0.129 0.000 1.030 124 S CA 1.442 59.509 58.200 -0.222 0.000 1.002 124 S CB -0.651 62.279 63.200 -0.450 0.000 0.829 124 S HN 0.706 nan 8.310 nan 0.000 0.467 125 G N 2.251 110.979 108.800 -0.119 0.000 2.433 125 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 125 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 125 G C 1.468 176.350 174.900 -0.031 0.000 1.186 125 G CA 1.103 46.163 45.100 -0.066 0.000 0.779 125 G HN 0.626 nan 8.290 nan 0.000 0.543 126 I N -0.346 120.210 120.570 -0.025 0.000 2.394 126 I HA -0.032 4.138 4.170 0.000 0.000 0.251 126 I C 2.406 178.527 176.117 0.006 0.000 1.136 126 I CA 0.992 62.290 61.300 -0.003 0.000 1.425 126 I CB -0.480 37.521 38.000 0.001 0.000 1.079 126 I HN 0.011 nan 8.210 nan 0.000 0.425 127 V N 1.387 121.299 119.914 -0.005 0.000 2.343 127 V HA -0.299 3.821 4.120 0.000 0.000 0.247 127 V C 2.752 178.856 176.094 0.016 0.000 1.051 127 V CA 2.415 64.719 62.300 0.006 0.000 1.036 127 V CB -1.020 30.801 31.823 -0.003 0.000 0.654 127 V HN 0.578 nan 8.190 nan 0.000 0.451 128 K N -0.166 120.236 120.400 0.003 0.000 2.032 128 K HA -0.231 4.089 4.320 0.000 0.000 0.209 128 K C 2.160 178.782 176.600 0.037 0.000 1.048 128 K CA 1.889 58.182 56.287 0.010 0.000 0.927 128 K CB -0.269 32.227 32.500 -0.006 0.000 0.712 128 K HN 0.345 nan 8.250 nan 0.000 0.441 129 L N 1.032 122.286 121.223 0.051 0.000 1.994 129 L HA -0.073 4.267 4.340 0.000 0.000 0.208 129 L C 2.250 179.226 176.870 0.177 0.000 1.071 129 L CA 2.227 57.131 54.840 0.106 0.000 0.745 129 L CB -0.966 41.144 42.059 0.084 0.000 0.892 129 L HN 0.238 nan 8.230 nan 0.000 0.431 130 A N -0.500 122.389 122.820 0.115 0.000 1.917 130 A HA -0.273 4.047 4.320 0.000 0.000 0.219 130 A C 2.340 180.014 177.584 0.149 0.000 1.182 130 A CA 2.166 54.277 52.037 0.124 0.000 0.633 130 A CB -0.633 18.401 19.000 0.056 0.000 0.819 130 A HN 0.562 nan 8.150 nan 0.000 0.448 131 K N 0.309 120.763 120.400 0.091 0.000 2.103 131 K HA -0.142 4.178 4.320 0.000 0.000 0.207 131 K C 2.265 178.891 176.600 0.043 0.000 1.048 131 K CA 1.608 57.930 56.287 0.059 0.000 0.930 131 K CB -0.257 32.261 32.500 0.030 0.000 0.716 131 K HN 0.701 nan 8.250 nan 0.000 0.444 132 S N -0.053 115.666 115.700 0.031 0.000 2.469 132 S HA -0.152 4.318 4.470 0.000 0.000 0.238 132 S C 1.368 175.825 174.600 -0.239 0.000 0.998 132 S CA 0.881 59.015 58.200 -0.111 0.000 0.957 132 S CB -0.331 62.766 63.200 -0.172 0.000 0.764 132 S HN 0.309 nan 8.310 nan 0.000 0.514 133 Y N 1.318 121.618 120.300 -0.000 0.000 2.467 133 Y HA 0.448 4.998 4.550 0.000 0.000 0.250 133 Y C 1.746 177.647 175.900 0.002 0.000 1.155 133 Y CA -0.423 57.678 58.100 0.001 0.000 1.249 133 Y CB 0.064 38.525 38.460 0.001 0.000 1.146 133 Y HN 0.346 nan 8.280 nan 0.000 0.524 134 G N 0.876 109.742 108.800 0.110 0.000 2.221 134 G HA2 -0.189 3.771 3.960 0.000 0.000 0.265 134 G HA3 -0.189 3.771 3.960 0.000 0.000 0.265 134 G C 0.207 175.154 174.900 0.078 0.000 1.041 134 G CA 0.182 45.324 45.100 0.070 0.000 0.807 134 G HN 0.609 nan 8.290 nan 0.000 0.502 135 A N -0.970 121.909 122.820 0.098 0.000 2.293 135 A HA 0.835 5.155 4.320 0.000 0.000 0.302 135 A C 0.414 178.024 177.584 0.043 0.000 1.119 135 A CA -0.213 51.863 52.037 0.065 0.000 0.823 135 A CB 1.608 20.642 19.000 0.057 0.000 1.097 135 A HN 1.066 nan 8.150 nan 0.000 0.491 136 V N 1.624 121.555 119.914 0.027 0.000 2.567 136 V HA 0.394 4.514 4.120 0.000 0.000 0.289 136 V C -0.165 175.938 176.094 0.016 0.000 1.049 136 V CA -0.280 62.033 62.300 0.021 0.000 0.969 136 V CB 1.534 33.367 31.823 0.017 0.000 0.995 136 V HN 0.605 nan 8.190 nan 0.000 0.471 137 V N 5.168 125.093 119.914 0.018 0.000 2.448 137 V HA 0.450 4.570 4.120 0.000 0.000 0.295 137 V C -0.160 175.945 176.094 0.018 0.000 1.025 137 V CA -0.928 61.382 62.300 0.016 0.000 0.859 137 V CB 1.701 33.535 31.823 0.018 0.000 0.988 137 V HN 0.817 nan 8.190 nan 0.000 0.431 138 K N 3.883 124.295 120.400 0.018 0.000 2.307 138 K HA 0.650 4.970 4.320 0.000 0.000 0.263 138 K C -1.149 175.474 176.600 0.037 0.000 0.973 138 K CA -0.685 55.616 56.287 0.024 0.000 0.846 138 K CB 2.347 34.857 32.500 0.017 0.000 1.100 138 K HN 0.435 nan 8.250 nan 0.000 0.438 139 V N 4.765 124.705 119.914 0.043 0.000 2.364 139 V HA 0.200 4.320 4.120 0.000 0.000 0.272 139 V C 0.026 176.165 176.094 0.075 0.000 1.036 139 V CA -0.906 61.428 62.300 0.057 0.000 0.880 139 V CB 0.583 32.435 31.823 0.048 0.000 0.991 139 V HN 0.570 nan 8.190 nan 0.000 0.460 140 I N 5.976 126.607 120.570 0.101 0.000 2.452 140 I HA 0.169 4.339 4.170 0.000 0.000 0.287 140 I C 0.895 177.096 176.117 0.141 0.000 1.079 140 I CA 0.528 61.906 61.300 0.128 0.000 1.387 140 I CB 0.791 38.896 38.000 0.174 0.000 1.404 140 I HN 0.510 nan 8.210 nan 0.000 0.522 141 L N 4.772 126.087 121.223 0.153 0.000 2.693 141 L HA 0.258 4.598 4.340 0.000 0.000 0.235 141 L C 0.382 177.458 176.870 0.342 0.000 1.127 141 L CA 0.001 54.967 54.840 0.210 0.000 0.914 141 L CB -0.237 41.918 42.059 0.161 0.000 1.193 141 L HN 0.589 nan 8.230 nan 0.000 0.502 142 E N 0.571 120.909 120.200 0.230 0.000 2.228 142 E HA -0.296 4.054 4.350 0.000 0.000 0.213 142 E C 1.363 178.025 176.600 0.103 0.000 1.282 142 E CA 0.437 56.928 56.400 0.152 0.000 0.707 142 E CB -0.868 28.914 29.700 0.136 0.000 1.150 142 E HN 0.567 nan 8.360 nan 0.000 0.362 143 A N 0.385 123.293 122.820 0.147 0.000 1.927 143 A HA -0.178 4.142 4.320 0.000 0.000 0.220 143 A C -0.197 177.393 177.584 0.009 0.000 1.185 143 A CA 1.859 53.985 52.037 0.150 0.000 0.639 143 A CB -0.956 18.110 19.000 0.112 0.000 0.820 143 A HN 0.311 nan 8.150 nan 0.000 0.451 144 P HA -0.093 nan 4.420 nan 0.000 0.223 144 P C 1.102 178.261 177.300 -0.236 0.000 1.144 144 P CA 0.743 63.782 63.100 -0.101 0.000 0.783 144 P CB -0.082 31.574 31.700 -0.073 0.000 0.771 145 L N -3.923 116.995 121.223 -0.509 0.000 2.341 145 L HA 0.032 4.372 4.340 0.000 0.000 0.214 145 L C 0.635 176.984 176.870 -0.868 0.000 1.115 145 L CA 0.375 54.682 54.840 -0.888 0.000 0.820 145 L CB -0.309 40.859 42.059 -1.485 0.000 0.944 145 L HN 0.024 nan 8.230 nan 0.000 0.452 146 W N -0.069 121.239 121.300 0.012 0.000 2.719 146 W HA 0.359 5.019 4.660 0.000 0.000 0.352 146 W C -0.059 176.466 176.519 0.010 0.000 1.085 146 W CA -1.283 56.067 57.345 0.009 0.000 1.187 146 W CB 0.551 30.015 29.460 0.007 0.000 1.417 146 W HN -0.143 nan 8.180 nan 0.000 0.557 147 D N -0.409 120.145 120.400 0.256 0.000 2.398 147 D HA 0.033 4.673 4.640 0.000 0.000 0.247 147 D C 0.687 177.067 176.300 0.133 0.000 1.227 147 D CA -0.184 53.902 54.000 0.144 0.000 0.980 147 D CB 0.515 41.378 40.800 0.105 0.000 1.106 147 D HN 0.299 nan 8.370 nan 0.000 0.493 148 D N -0.701 119.751 120.400 0.086 0.000 2.149 148 D HA -0.177 4.463 4.640 0.000 0.000 0.198 148 D C 1.647 177.973 176.300 0.043 0.000 0.990 148 D CA 1.222 55.259 54.000 0.061 0.000 0.839 148 D CB -0.095 40.732 40.800 0.045 0.000 0.948 148 D HN 0.548 nan 8.370 nan 0.000 0.460 149 K N 0.239 120.662 120.400 0.039 0.000 2.026 149 K HA -0.121 4.199 4.320 0.000 0.000 0.208 149 K C 1.921 178.520 176.600 -0.001 0.000 1.048 149 K CA 1.507 57.804 56.287 0.015 0.000 0.929 149 K CB -0.018 32.491 32.500 0.015 0.000 0.713 149 K HN -0.005 nan 8.250 nan 0.000 0.439 150 T N 1.819 116.384 114.554 0.019 0.000 2.777 150 T HA -0.133 4.217 4.350 0.000 0.000 0.266 150 T C 1.650 176.302 174.700 -0.081 0.000 1.040 150 T CA 1.103 63.176 62.100 -0.045 0.000 1.141 150 T CB -0.167 68.702 68.868 0.003 0.000 0.868 150 T HN 0.149 nan 8.240 nan 0.000 0.444 151 L N 1.167 122.409 121.223 0.031 0.000 2.083 151 L HA 0.024 4.364 4.340 0.000 0.000 0.209 151 L C 2.573 179.434 176.870 -0.015 0.000 1.083 151 L CA 1.635 56.499 54.840 0.039 0.000 0.752 151 L CB -1.028 41.100 42.059 0.114 0.000 0.899 151 L HN 0.162 nan 8.230 nan 0.000 0.433 152 S N -1.023 114.667 115.700 -0.017 0.000 2.382 152 S HA -0.150 4.320 4.470 0.000 0.000 0.228 152 S C 2.016 176.587 174.600 -0.048 0.000 1.027 152 S CA 1.474 59.656 58.200 -0.030 0.000 0.991 152 S CB -0.349 62.836 63.200 -0.025 0.000 0.823 152 S HN 0.505 nan 8.310 nan 0.000 0.469 153 L N 0.462 121.644 121.223 -0.067 0.000 2.083 153 L HA -0.097 4.243 4.340 0.000 0.000 0.209 153 L C 2.254 179.068 176.870 -0.093 0.000 1.083 153 L CA 0.737 55.526 54.840 -0.086 0.000 0.752 153 L CB -0.493 41.500 42.059 -0.109 0.000 0.899 153 L HN 0.314 nan 8.230 nan 0.000 0.433 154 L N -1.146 120.007 121.223 -0.116 0.000 2.072 154 L HA -0.122 4.218 4.340 0.000 0.000 0.205 154 L C 2.395 179.240 176.870 -0.042 0.000 1.079 154 L CA 1.213 55.990 54.840 -0.105 0.000 0.752 154 L CB -0.762 41.201 42.059 -0.161 0.000 0.906 154 L HN -0.054 nan 8.230 nan 0.000 0.436 155 V N -0.295 119.601 119.914 -0.031 0.000 2.295 155 V HA -0.289 3.831 4.120 0.000 0.000 0.246 155 V C 2.158 178.245 176.094 -0.012 0.000 1.049 155 V CA 1.835 64.128 62.300 -0.013 0.000 1.024 155 V CB -0.556 31.257 31.823 -0.017 0.000 0.648 155 V HN 0.386 nan 8.190 nan 0.000 0.447 156 D N -0.015 120.369 120.400 -0.027 0.000 2.123 156 D HA -0.127 4.514 4.640 0.000 0.000 0.196 156 D C 2.446 178.735 176.300 -0.017 0.000 0.992 156 D CA 1.664 55.645 54.000 -0.031 0.000 0.833 156 D CB -0.301 40.468 40.800 -0.052 0.000 0.954 156 D HN 0.359 nan 8.370 nan 0.000 0.455 157 S N -0.056 115.640 115.700 -0.007 0.000 2.368 157 S HA -0.100 4.370 4.470 0.000 0.000 0.225 157 S C 2.163 176.842 174.600 0.132 0.000 1.030 157 S CA 0.908 59.147 58.200 0.064 0.000 0.999 157 S CB -0.144 63.096 63.200 0.066 0.000 0.844 157 S HN 0.170 nan 8.310 nan 0.000 0.459 158 S N 1.253 116.993 115.700 0.067 0.000 2.368 158 S HA -0.100 4.370 4.470 0.000 0.000 0.225 158 S C 1.933 176.572 174.600 0.066 0.000 1.030 158 S CA 1.301 59.538 58.200 0.061 0.000 0.999 158 S CB -0.258 62.963 63.200 0.036 0.000 0.844 158 S HN 0.364 nan 8.310 nan 0.000 0.459 159 R N 1.732 122.261 120.500 0.048 0.000 2.066 159 R HA 0.079 4.419 4.340 0.000 0.000 0.232 159 R C 2.229 178.569 176.300 0.066 0.000 1.131 159 R CA 1.501 57.625 56.100 0.040 0.000 0.955 159 R CB -0.428 29.881 30.300 0.015 0.000 0.851 159 R HN 0.285 nan 8.270 nan 0.000 0.432 160 R N -0.321 120.228 120.500 0.083 0.000 2.127 160 R HA -0.064 4.276 4.340 0.000 0.000 0.238 160 R C 2.042 178.521 176.300 0.299 0.000 1.134 160 R CA 1.406 57.583 56.100 0.128 0.000 0.975 160 R CB -0.417 29.867 30.300 -0.027 0.000 0.865 160 R HN 0.303 nan 8.270 nan 0.000 0.447 161 A N -0.034 122.960 122.820 0.290 0.000 2.206 161 A HA 0.152 4.472 4.320 0.000 0.000 0.211 161 A C 1.489 179.110 177.584 0.061 0.000 1.158 161 A CA 0.935 53.051 52.037 0.131 0.000 0.761 161 A CB -0.138 18.878 19.000 0.026 0.000 0.801 161 A HN 0.481 nan 8.150 nan 0.000 0.473 162 G N -2.188 106.655 108.800 0.072 0.000 2.141 162 G HA2 0.113 4.073 3.960 0.000 0.000 0.231 162 G HA3 0.113 4.073 3.960 0.000 0.000 0.231 162 G C 0.406 175.325 174.900 0.032 0.000 0.984 162 G CA 0.278 45.404 45.100 0.044 0.000 0.660 162 G HN 1.548 nan 8.290 nan 0.000 0.525 163 A N -0.079 122.761 122.820 0.033 0.000 2.425 163 A HA 0.564 4.884 4.320 0.000 0.000 0.242 163 A C 1.198 178.797 177.584 0.025 0.000 1.077 163 A CA 0.783 52.836 52.037 0.027 0.000 0.781 163 A CB 0.360 19.377 19.000 0.029 0.000 1.020 163 A HN 0.244 nan 8.150 nan 0.000 0.494 164 D N 0.483 120.896 120.400 0.022 0.000 2.201 164 D HA 0.131 4.771 4.640 0.000 0.000 0.209 164 D C 0.323 176.633 176.300 0.017 0.000 0.961 164 D CA 1.282 55.293 54.000 0.019 0.000 0.861 164 D CB 0.174 40.985 40.800 0.018 0.000 0.997 164 D HN 0.536 nan 8.370 nan 0.000 0.486 165 I N 0.603 121.184 120.570 0.018 0.000 2.785 165 I HA 0.259 4.429 4.170 0.000 0.000 0.302 165 I C -0.721 175.409 176.117 0.023 0.000 1.069 165 I CA -0.961 60.349 61.300 0.017 0.000 1.045 165 I CB 3.264 41.272 38.000 0.015 0.000 1.236 165 I HN -0.358 nan 8.210 nan 0.000 0.429 166 V N 3.760 123.688 119.914 0.023 0.000 2.555 166 V HA 0.421 4.541 4.120 0.000 0.000 0.302 166 V C -0.363 175.753 176.094 0.036 0.000 1.038 166 V CA -0.715 61.604 62.300 0.032 0.000 0.887 166 V CB 2.059 33.899 31.823 0.027 0.000 0.991 166 V HN 0.625 nan 8.190 nan 0.000 0.434 167 K N 1.682 122.112 120.400 0.051 0.000 2.221 167 K HA 0.390 4.710 4.320 0.000 0.000 0.258 167 K C 0.945 177.588 176.600 0.073 0.000 0.944 167 K CA -0.320 56.001 56.287 0.056 0.000 0.823 167 K CB 1.900 34.438 32.500 0.062 0.000 1.113 167 K HN 0.714 nan 8.250 nan 0.000 0.431 168 T N 0.803 115.396 114.554 0.064 0.000 2.867 168 T HA -0.044 4.306 4.350 0.000 0.000 0.268 168 T C 0.324 175.075 174.700 0.085 0.000 1.057 168 T CA 1.462 63.605 62.100 0.071 0.000 1.136 168 T CB -0.029 68.871 68.868 0.054 0.000 0.874 168 T HN 0.569 nan 8.240 nan 0.000 0.466 169 S N -1.705 114.050 115.700 0.092 0.000 2.611 169 S HA 0.395 4.865 4.470 0.000 0.000 0.268 169 S C 0.846 175.535 174.600 0.148 0.000 1.156 169 S CA 0.176 58.437 58.200 0.102 0.000 0.817 169 S CB 0.996 64.237 63.200 0.067 0.000 1.122 169 S HN 0.283 nan 8.310 nan 0.000 0.466 170 T N -0.306 114.347 114.554 0.164 0.000 3.054 170 T HA 0.398 4.748 4.350 0.000 0.000 0.259 170 T C 1.630 176.475 174.700 0.241 0.000 1.092 170 T CA 1.095 63.359 62.100 0.274 0.000 1.121 170 T CB -0.380 68.513 68.868 0.041 0.000 0.912 170 T HN 2.143 nan 8.240 nan 0.000 0.489 171 G N 0.206 109.069 108.800 0.105 0.000 2.179 171 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 171 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 171 G C 0.731 175.624 174.900 -0.011 0.000 0.977 171 G CA 0.363 45.498 45.100 0.059 0.000 0.641 171 G HN 0.560 nan 8.290 nan 0.000 0.533 172 V N -1.099 118.761 119.914 -0.091 0.000 2.735 172 V HA 0.222 4.342 4.120 0.000 0.000 0.234 172 V C 1.885 177.753 176.094 -0.376 0.000 1.121 172 V CA 1.718 63.837 62.300 -0.302 0.000 1.160 172 V CB -0.588 30.904 31.823 -0.550 0.000 0.908 172 V HN 0.236 nan 8.190 nan 0.000 0.495 173 Y N 1.833 122.074 120.300 -0.099 0.000 2.519 173 Y HA 0.196 4.746 4.550 0.000 0.000 0.287 173 Y C 1.262 177.110 175.900 -0.086 0.000 1.128 173 Y CA 0.824 58.867 58.100 -0.095 0.000 1.282 173 Y CB -0.093 38.300 38.460 -0.111 0.000 1.027 173 Y HN 0.509 nan 8.280 nan 0.000 0.551 174 T N -2.993 111.583 114.554 0.037 0.000 2.731 174 T HA 0.590 4.940 4.350 0.000 0.000 0.300 174 T C -1.235 173.466 174.700 0.001 0.000 1.283 174 T CA -1.244 60.858 62.100 0.003 0.000 1.005 174 T CB 2.585 71.446 68.868 -0.011 0.000 1.420 174 T HN -0.119 nan 8.240 nan 0.000 0.503 175 K N -0.291 120.108 120.400 -0.002 0.000 2.507 175 K HA 0.612 4.932 4.320 0.000 0.000 0.252 175 K C -0.114 176.493 176.600 0.012 0.000 0.943 175 K CA -0.890 55.400 56.287 0.005 0.000 0.808 175 K CB 1.950 34.448 32.500 -0.004 0.000 1.142 175 K HN 0.892 nan 8.250 nan 0.000 0.426 176 G N 1.378 110.192 108.800 0.023 0.000 4.432 176 G HA2 0.153 4.113 3.960 0.000 0.000 0.294 176 G HA3 0.153 4.113 3.960 0.000 0.000 0.294 176 G C 0.614 175.531 174.900 0.029 0.000 1.141 176 G CA -0.393 44.724 45.100 0.029 0.000 0.895 176 G HN 0.730 nan 8.290 nan 0.000 0.548 177 G N 0.587 109.400 108.800 0.021 0.000 2.939 177 G HA2 0.077 4.037 3.960 0.000 0.000 0.210 177 G HA3 0.077 4.037 3.960 0.000 0.000 0.210 177 G C 0.485 175.399 174.900 0.025 0.000 1.160 177 G CA 0.021 45.132 45.100 0.019 0.000 0.770 177 G HN 0.529 nan 8.290 nan 0.000 0.543 178 D N 0.501 120.917 120.400 0.028 0.000 2.341 178 D HA 0.124 4.764 4.640 0.000 0.000 0.245 178 D C -1.885 174.445 176.300 0.049 0.000 1.106 178 D CA -1.426 52.593 54.000 0.033 0.000 0.905 178 D CB 1.962 42.778 40.800 0.027 0.000 1.202 178 D HN -0.105 nan 8.370 nan 0.000 0.426 179 P HA -0.181 nan 4.420 nan 0.000 0.216 179 P C 1.722 179.088 177.300 0.110 0.000 1.153 179 P CA 0.723 63.866 63.100 0.071 0.000 0.858 179 P CB 0.221 31.947 31.700 0.043 0.000 0.789 180 V N -0.639 119.328 119.914 0.088 0.000 2.261 180 V HA -0.254 3.866 4.120 0.000 0.000 0.246 180 V C 2.335 178.514 176.094 0.141 0.000 1.047 180 V CA 2.651 65.022 62.300 0.119 0.000 1.015 180 V CB -1.737 30.131 31.823 0.075 0.000 0.642 180 V HN 0.187 nan 8.190 nan 0.000 0.446 181 T N -0.001 114.608 114.554 0.091 0.000 2.684 181 T HA -0.179 4.171 4.350 0.000 0.000 0.267 181 T C 1.940 176.688 174.700 0.080 0.000 1.036 181 T CA 1.708 63.853 62.100 0.076 0.000 1.148 181 T CB -0.291 68.608 68.868 0.051 0.000 0.863 181 T HN 0.261 nan 8.240 nan 0.000 0.436 182 V N 1.058 121.025 119.914 0.089 0.000 2.332 182 V HA -0.148 3.972 4.120 0.000 0.000 0.248 182 V C 1.999 178.149 176.094 0.094 0.000 1.055 182 V CA 1.721 64.070 62.300 0.082 0.000 1.038 182 V CB -0.725 31.149 31.823 0.085 0.000 0.651 182 V HN 0.443 nan 8.190 nan 0.000 0.450 183 F N 1.150 121.114 119.950 0.024 0.000 2.146 183 F HA -0.121 4.406 4.527 0.000 0.000 0.298 183 F C 2.561 178.377 175.800 0.027 0.000 1.096 183 F CA 1.544 59.558 58.000 0.023 0.000 1.275 183 F CB -0.329 38.684 39.000 0.020 0.000 1.008 183 F HN -0.043 nan 8.300 nan 0.000 0.480 184 R N -0.232 120.254 120.500 -0.024 0.000 2.103 184 R HA -0.204 4.136 4.340 0.000 0.000 0.242 184 R C 2.109 178.318 176.300 -0.152 0.000 1.142 184 R CA 1.807 57.854 56.100 -0.089 0.000 0.960 184 R CB -0.917 29.408 30.300 0.042 0.000 0.858 184 R HN 0.347 nan 8.270 nan 0.000 0.439 185 L N 0.434 121.605 121.223 -0.087 0.000 2.023 185 L HA 0.011 4.351 4.340 0.000 0.000 0.205 185 L C 2.290 179.087 176.870 -0.121 0.000 1.073 185 L CA 1.893 56.694 54.840 -0.065 0.000 0.745 185 L CB -0.756 41.299 42.059 -0.006 0.000 0.900 185 L HN 0.106 nan 8.230 nan 0.000 0.435 186 A N -0.614 122.117 122.820 -0.147 0.000 1.908 186 A HA -0.253 4.067 4.320 0.000 0.000 0.218 186 A C 2.448 179.887 177.584 -0.243 0.000 1.181 186 A CA 2.285 54.233 52.037 -0.149 0.000 0.627 186 A CB -1.271 17.677 19.000 -0.086 0.000 0.818 186 A HN 0.681 nan 8.150 nan 0.000 0.445 187 S N -0.312 115.084 115.700 -0.506 0.000 2.419 187 S HA -0.095 4.375 4.470 0.000 0.000 0.235 187 S C 1.716 176.174 174.600 -0.236 0.000 1.019 187 S CA 1.613 59.510 58.200 -0.504 0.000 0.982 187 S CB -0.538 62.122 63.200 -0.900 0.000 0.789 187 S HN 0.474 nan 8.310 nan 0.000 0.490 188 L N 0.328 121.439 121.223 -0.186 0.000 2.221 188 L HA 0.321 4.661 4.340 0.000 0.000 0.202 188 L C 3.050 179.879 176.870 -0.068 0.000 1.074 188 L CA 0.786 55.565 54.840 -0.101 0.000 0.795 188 L CB -0.631 41.381 42.059 -0.077 0.000 0.960 188 L HN 0.404 nan 8.230 nan 0.000 0.458 189 A N 0.286 123.067 122.820 -0.065 0.000 1.898 189 A HA -0.121 4.199 4.320 0.000 0.000 0.214 189 A C 2.275 179.841 177.584 -0.030 0.000 1.183 189 A CA 1.116 53.130 52.037 -0.037 0.000 0.622 189 A CB -0.215 18.770 19.000 -0.026 0.000 0.824 189 A HN 0.208 nan 8.150 nan 0.000 0.444 190 K N -0.448 119.930 120.400 -0.037 0.000 2.032 190 K HA -0.125 4.195 4.320 0.000 0.000 0.209 190 K C -0.762 175.829 176.600 -0.014 0.000 1.048 190 K CA 1.761 58.036 56.287 -0.020 0.000 0.927 190 K CB -1.150 31.340 32.500 -0.017 0.000 0.712 190 K HN 0.319 nan 8.250 nan 0.000 0.441 191 P HA -0.124 nan 4.420 nan 0.000 0.223 191 P C 0.658 177.952 177.300 -0.010 0.000 1.144 191 P CA 1.100 64.193 63.100 -0.013 0.000 0.783 191 P CB 0.106 31.795 31.700 -0.018 0.000 0.771 192 L N -2.891 118.325 121.223 -0.013 0.000 2.628 192 L HA 0.319 4.659 4.340 0.000 0.000 0.229 192 L C 1.396 178.264 176.870 -0.003 0.000 1.137 192 L CA 0.398 55.233 54.840 -0.008 0.000 0.909 192 L CB -0.650 41.403 42.059 -0.011 0.000 1.137 192 L HN 0.085 nan 8.230 nan 0.000 0.470 193 G N 0.312 109.111 108.800 -0.002 0.000 2.148 193 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 193 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 193 G C 0.264 175.167 174.900 0.004 0.000 0.981 193 G CA 0.102 45.204 45.100 0.003 0.000 0.670 193 G HN 0.267 nan 8.290 nan 0.000 0.528 194 M N 0.666 120.268 119.600 0.002 0.000 2.314 194 M HA 0.521 5.001 4.480 0.000 0.000 0.342 194 M C 1.211 177.513 176.300 0.004 0.000 1.171 194 M CA 0.132 55.435 55.300 0.005 0.000 1.098 194 M CB 1.362 33.965 32.600 0.005 0.000 1.559 194 M HN 0.207 nan 8.290 nan 0.000 0.459 195 G N 1.132 109.937 108.800 0.008 0.000 2.599 195 G HA2 0.514 4.474 3.960 0.000 0.000 0.264 195 G HA3 0.514 4.474 3.960 0.000 0.000 0.264 195 G C -1.009 173.895 174.900 0.007 0.000 1.200 195 G CA -0.466 44.639 45.100 0.008 0.000 0.896 195 G HN 0.536 nan 8.290 nan 0.000 0.536 196 V N 0.359 120.278 119.914 0.008 0.000 2.638 196 V HA 0.485 4.605 4.120 0.000 0.000 0.306 196 V C -0.144 175.957 176.094 0.011 0.000 1.052 196 V CA -0.874 61.432 62.300 0.009 0.000 0.885 196 V CB 1.791 33.617 31.823 0.006 0.000 0.999 196 V HN 0.813 nan 8.190 nan 0.000 0.424 197 K N 3.332 123.740 120.400 0.014 0.000 2.323 197 K HA 0.833 5.153 4.320 0.000 0.000 0.259 197 K C -0.546 176.064 176.600 0.016 0.000 0.947 197 K CA -0.418 55.875 56.287 0.010 0.000 0.819 197 K CB 1.796 34.300 32.500 0.007 0.000 1.109 197 K HN 0.857 nan 8.250 nan 0.000 0.429 198 A N 2.705 125.531 122.820 0.010 0.000 2.305 198 A HA 0.678 4.998 4.320 0.000 0.000 0.322 198 A C -0.980 176.607 177.584 0.005 0.000 1.187 198 A CA -0.476 51.570 52.037 0.015 0.000 0.825 198 A CB 1.122 20.133 19.000 0.017 0.000 1.164 198 A HN 0.675 nan 8.150 nan 0.000 0.498 199 S N -0.351 115.358 115.700 0.016 0.000 2.550 199 S HA 0.840 5.310 4.470 0.000 0.000 0.270 199 S C -0.331 174.282 174.600 0.021 0.000 1.145 199 S CA -0.018 58.189 58.200 0.011 0.000 0.852 199 S CB 1.969 65.182 63.200 0.021 0.000 1.119 199 S HN 2.395 nan 8.310 nan 0.000 0.465 200 G N 0.101 108.908 108.800 0.012 0.000 3.017 200 G HA2 0.453 4.413 3.960 0.000 0.000 0.680 200 G HA3 0.453 4.413 3.960 0.000 0.000 0.680 200 G C 0.724 175.625 174.900 0.001 0.000 1.179 200 G CA 0.087 45.194 45.100 0.012 0.000 1.142 200 G HN 2.021 nan 8.290 nan 0.000 0.489 201 G N 0.368 109.164 108.800 -0.007 0.000 2.162 201 G HA2 -0.163 3.797 3.960 0.000 0.000 0.260 201 G HA3 -0.163 3.797 3.960 0.000 0.000 0.260 201 G C 0.525 175.418 174.900 -0.011 0.000 0.976 201 G CA 0.350 45.444 45.100 -0.010 0.000 0.655 201 G HN 1.587 nan 8.290 nan 0.000 0.533 202 I N 1.171 121.730 120.570 -0.018 0.000 2.389 202 I HA 0.245 4.415 4.170 0.000 0.000 0.295 202 I C 1.318 177.417 176.117 -0.030 0.000 1.117 202 I CA 0.234 61.521 61.300 -0.022 0.000 1.317 202 I CB 0.544 38.524 38.000 -0.034 0.000 1.431 202 I HN 0.088 nan 8.210 nan 0.000 0.521 203 R N 2.617 123.107 120.500 -0.017 0.000 2.316 203 R HA 0.245 4.585 4.340 0.000 0.000 0.201 203 R C 0.341 176.639 176.300 -0.004 0.000 0.888 203 R CA 0.188 56.278 56.100 -0.018 0.000 1.041 203 R CB 0.474 30.766 30.300 -0.012 0.000 1.115 203 R HN 0.398 nan 8.270 nan 0.000 0.559 204 S N -1.006 114.701 115.700 0.011 0.000 2.607 204 S HA 0.460 4.930 4.470 0.000 0.000 0.303 204 S C 1.033 175.672 174.600 0.064 0.000 1.086 204 S CA -0.306 57.915 58.200 0.035 0.000 0.995 204 S CB 2.001 65.221 63.200 0.034 0.000 1.084 204 S HN 0.270 nan 8.310 nan 0.000 0.507 205 G N 1.238 110.108 108.800 0.115 0.000 2.422 205 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 205 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 205 G C 1.258 176.286 174.900 0.212 0.000 1.146 205 G CA 1.209 46.444 45.100 0.226 0.000 0.769 205 G HN 0.778 nan 8.290 nan 0.000 0.547 206 I N -1.157 119.491 120.570 0.130 0.000 2.226 206 I HA -0.084 4.086 4.170 0.000 0.000 0.245 206 I C 1.838 178.001 176.117 0.077 0.000 1.100 206 I CA 1.700 63.059 61.300 0.098 0.000 1.374 206 I CB -0.418 37.614 38.000 0.053 0.000 1.057 206 I HN -0.112 nan 8.210 nan 0.000 0.413 207 D N 2.077 122.511 120.400 0.056 0.000 2.123 207 D HA -0.171 4.469 4.640 0.000 0.000 0.196 207 D C 2.424 178.747 176.300 0.037 0.000 0.992 207 D CA 1.991 56.013 54.000 0.037 0.000 0.833 207 D CB -0.191 40.621 40.800 0.020 0.000 0.954 207 D HN 0.539 nan 8.370 nan 0.000 0.455 208 A N 0.754 123.598 122.820 0.039 0.000 1.883 208 A HA -0.158 4.162 4.320 0.000 0.000 0.217 208 A C 2.590 180.194 177.584 0.033 0.000 1.186 208 A CA 1.554 53.600 52.037 0.015 0.000 0.624 208 A CB -0.849 18.141 19.000 -0.016 0.000 0.822 208 A HN 0.156 nan 8.150 nan 0.000 0.444 209 V N 0.167 120.133 119.914 0.088 0.000 2.407 209 V HA -0.253 3.867 4.120 0.000 0.000 0.248 209 V C 2.543 178.681 176.094 0.074 0.000 1.055 209 V CA 1.890 64.254 62.300 0.108 0.000 1.049 209 V CB -0.798 31.141 31.823 0.192 0.000 0.662 209 V HN 0.550 nan 8.190 nan 0.000 0.455 210 L N -0.002 121.258 121.223 0.063 0.000 2.093 210 L HA -0.120 4.220 4.340 0.000 0.000 0.208 210 L C 2.727 179.625 176.870 0.048 0.000 1.085 210 L CA 1.469 56.338 54.840 0.049 0.000 0.755 210 L CB -0.763 41.320 42.059 0.040 0.000 0.904 210 L HN 0.364 nan 8.230 nan 0.000 0.435 211 A N -0.387 122.458 122.820 0.042 0.000 1.898 211 A HA -0.123 4.197 4.320 0.000 0.000 0.216 211 A C 2.312 179.922 177.584 0.044 0.000 1.181 211 A CA 1.517 53.578 52.037 0.042 0.000 0.620 211 A CB -0.690 18.325 19.000 0.026 0.000 0.819 211 A HN 0.187 nan 8.150 nan 0.000 0.442 212 V N -0.106 119.830 119.914 0.035 0.000 2.358 212 V HA -0.146 3.974 4.120 0.000 0.000 0.246 212 V C 2.789 178.913 176.094 0.050 0.000 1.047 212 V CA 1.831 64.151 62.300 0.034 0.000 1.035 212 V CB -1.329 30.506 31.823 0.020 0.000 0.658 212 V HN 0.606 nan 8.190 nan 0.000 0.452 213 G N -0.320 108.512 108.800 0.054 0.000 2.432 213 G HA2 -0.168 3.793 3.960 0.000 0.000 0.219 213 G HA3 -0.168 3.793 3.960 0.000 0.000 0.219 213 G C 1.542 176.487 174.900 0.075 0.000 1.135 213 G CA 0.870 46.004 45.100 0.057 0.000 0.767 213 G HN 0.621 nan 8.290 nan 0.000 0.550 214 A N -0.632 122.242 122.820 0.090 0.000 2.238 214 A HA 0.481 4.801 4.320 0.000 0.000 0.208 214 A C 1.875 179.571 177.584 0.187 0.000 1.177 214 A CA 1.404 53.533 52.037 0.153 0.000 0.804 214 A CB -0.252 18.837 19.000 0.149 0.000 0.823 214 A HN 1.523 nan 8.150 nan 0.000 0.482 215 G N -2.589 106.280 108.800 0.115 0.000 2.227 215 G HA2 0.208 4.168 3.960 0.000 0.000 0.168 215 G HA3 0.208 4.168 3.960 0.000 0.000 0.168 215 G C 0.296 175.225 174.900 0.048 0.000 1.006 215 G CA -0.046 45.105 45.100 0.085 0.000 0.684 215 G HN 1.392 nan 8.290 nan 0.000 0.489 216 A N 0.531 123.377 122.820 0.045 0.000 2.409 216 A HA 0.587 4.907 4.320 0.000 0.000 0.262 216 A C 1.025 178.620 177.584 0.018 0.000 1.113 216 A CA 0.660 52.713 52.037 0.026 0.000 0.790 216 A CB 0.347 19.361 19.000 0.022 0.000 1.046 216 A HN 0.180 nan 8.150 nan 0.000 0.496 217 D N 0.990 121.397 120.400 0.012 0.000 2.216 217 D HA 0.074 4.714 4.640 0.000 0.000 0.208 217 D C 0.272 176.572 176.300 -0.000 0.000 0.960 217 D CA 1.090 55.095 54.000 0.008 0.000 0.861 217 D CB 0.266 41.071 40.800 0.009 0.000 0.985 217 D HN 0.377 nan 8.370 nan 0.000 0.493 218 I N 1.273 121.841 120.570 -0.004 0.000 2.569 218 I HA 0.355 4.525 4.170 0.000 0.000 0.296 218 I C -0.054 176.049 176.117 -0.023 0.000 1.028 218 I CA -0.839 60.452 61.300 -0.014 0.000 1.082 218 I CB 2.264 40.257 38.000 -0.012 0.000 1.264 218 I HN -0.222 nan 8.210 nan 0.000 0.429 219 I N 3.868 124.412 120.570 -0.043 0.000 2.355 219 I HA 0.445 4.615 4.170 0.000 0.000 0.288 219 I C 0.508 176.575 176.117 -0.083 0.000 0.999 219 I CA -0.370 60.896 61.300 -0.057 0.000 1.163 219 I CB 1.950 39.907 38.000 -0.072 0.000 1.316 219 I HN 0.659 nan 8.210 nan 0.000 0.454 220 G N 3.301 112.060 108.800 -0.068 0.000 2.332 220 G HA2 0.576 4.536 3.960 0.000 0.000 0.310 220 G HA3 0.576 4.536 3.960 0.000 0.000 0.310 220 G C -0.696 174.147 174.900 -0.096 0.000 1.123 220 G CA -0.213 44.836 45.100 -0.085 0.000 0.873 220 G HN 0.484 nan 8.290 nan 0.000 0.460 221 T N -0.393 114.079 114.554 -0.136 0.000 3.047 221 T HA 0.357 4.708 4.350 0.000 0.000 0.340 221 T C 0.737 175.345 174.700 -0.154 0.000 1.421 221 T CA 0.091 62.112 62.100 -0.133 0.000 1.090 221 T CB 1.646 70.426 68.868 -0.146 0.000 1.292 221 T HN 0.534 nan 8.240 nan 0.000 0.480 222 S N 1.980 117.612 115.700 -0.113 0.000 2.593 222 S HA 0.223 4.693 4.470 0.000 0.000 0.217 222 S C 0.734 175.267 174.600 -0.112 0.000 0.966 222 S CA 0.291 58.428 58.200 -0.104 0.000 0.914 222 S CB -0.030 63.131 63.200 -0.065 0.000 0.776 222 S HN 0.560 nan 8.310 nan 0.000 0.523 223 S N 1.182 116.805 115.700 -0.128 0.000 2.592 223 S HA 0.527 4.997 4.470 0.000 0.000 0.243 223 S C 1.265 175.759 174.600 -0.177 0.000 1.160 223 S CA 0.039 58.167 58.200 -0.120 0.000 1.145 223 S CB 0.710 63.864 63.200 -0.077 0.000 0.909 223 S HN 0.528 nan 8.310 nan 0.000 0.487 224 A N 1.246 123.888 122.820 -0.296 0.000 1.884 224 A HA -0.118 4.202 4.320 0.000 0.000 0.219 224 A C 2.112 179.507 177.584 -0.314 0.000 1.197 224 A CA 2.116 53.834 52.037 -0.531 0.000 0.637 224 A CB -0.954 17.385 19.000 -1.101 0.000 0.827 224 A HN 0.434 nan 8.150 nan 0.000 0.450 225 V N -0.085 119.709 119.914 -0.201 0.000 2.287 225 V HA -0.297 3.823 4.120 0.000 0.000 0.248 225 V C 2.506 178.547 176.094 -0.088 0.000 1.053 225 V CA 2.508 64.681 62.300 -0.210 0.000 1.027 225 V CB -0.670 31.000 31.823 -0.255 0.000 0.646 225 V HN 0.574 nan 8.190 nan 0.000 0.447 226 K N -0.546 119.817 120.400 -0.063 0.000 2.097 226 K HA -0.107 4.213 4.320 0.000 0.000 0.205 226 K C 2.048 178.654 176.600 0.010 0.000 1.050 226 K CA 1.181 57.459 56.287 -0.014 0.000 0.938 226 K CB -0.321 32.167 32.500 -0.019 0.000 0.718 226 K HN 0.320 nan 8.250 nan 0.000 0.442 227 V N 2.014 121.917 119.914 -0.019 0.000 2.343 227 V HA -0.244 3.877 4.120 0.000 0.000 0.247 227 V C 2.183 178.327 176.094 0.084 0.000 1.051 227 V CA 1.367 63.673 62.300 0.010 0.000 1.036 227 V CB -0.374 31.415 31.823 -0.057 0.000 0.654 227 V HN 0.371 nan 8.190 nan 0.000 0.451 228 L N 0.088 121.363 121.223 0.086 0.000 2.005 228 L HA -0.105 4.235 4.340 0.000 0.000 0.207 228 L C 2.679 179.691 176.870 0.237 0.000 1.072 228 L CA 2.070 57.019 54.840 0.182 0.000 0.744 228 L CB -1.050 41.153 42.059 0.240 0.000 0.895 228 L HN 0.357 nan 8.230 nan 0.000 0.433 229 E N -0.514 119.789 120.200 0.171 0.000 2.110 229 E HA -0.192 4.158 4.350 0.000 0.000 0.193 229 E C 2.273 178.952 176.600 0.132 0.000 0.988 229 E CA 1.312 57.805 56.400 0.156 0.000 0.804 229 E CB -0.274 29.496 29.700 0.118 0.000 0.745 229 E HN 0.413 nan 8.360 nan 0.000 0.458 230 S N -0.155 115.619 115.700 0.122 0.000 2.423 230 S HA -0.114 4.356 4.470 0.000 0.000 0.231 230 S C 1.671 176.348 174.600 0.129 0.000 1.014 230 S CA 0.469 58.727 58.200 0.098 0.000 0.965 230 S CB -0.236 63.012 63.200 0.079 0.000 0.785 230 S HN 0.260 nan 8.310 nan 0.000 0.495 231 F N 2.090 122.060 119.950 0.034 0.000 2.146 231 F HA 0.093 4.620 4.527 0.000 0.000 0.298 231 F C 2.032 177.854 175.800 0.036 0.000 1.096 231 F CA 1.468 59.490 58.000 0.035 0.000 1.275 231 F CB -0.266 38.763 39.000 0.047 0.000 1.008 231 F HN 0.111 nan 8.300 nan 0.000 0.480 232 K N -0.735 119.717 120.400 0.087 0.000 2.062 232 K HA -0.022 4.298 4.320 0.000 0.000 0.205 232 K C 0.538 177.102 176.600 -0.060 0.000 1.051 232 K CA 1.143 57.419 56.287 -0.018 0.000 0.941 232 K CB -0.215 32.344 32.500 0.099 0.000 0.719 232 K HN 0.144 nan 8.250 nan 0.000 0.440 233 S N 0.032 115.724 115.700 -0.013 0.000 2.677 233 S HA 0.191 4.661 4.470 0.000 0.000 0.283 233 S C 0.264 174.860 174.600 -0.007 0.000 1.159 233 S CA -0.676 57.514 58.200 -0.018 0.000 1.001 233 S CB 1.344 64.545 63.200 0.003 0.000 1.032 233 S HN 0.157 nan 8.310 nan 0.000 0.487 234 L N 6.499 127.709 121.223 -0.022 0.000 2.043 234 L HA 0.045 4.385 4.340 0.000 0.000 0.212 234 L C 0.756 177.627 176.870 0.002 0.000 1.075 234 L CA 2.506 57.340 54.840 -0.010 0.000 0.752 234 L CB -0.203 41.845 42.059 -0.018 0.000 0.891 234 L HN 0.691 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.914 119.914 0.000 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.303 62.300 0.005 0.000 1.235 235 V CB 0.000 31.824 31.823 0.001 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556