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 2efh_1_A DATA FIRST_RESID 17 DATA SEQUENCE MRKPSAGDFV KSIKSFIVSF SNNAPDPEKD CAMVQEFFSK MEAAFRAHPL DATA SEQUENCE WSGCSEEELD SAGDGLEKYV MTKLFTRVFA SNTEEVIADE KLFQKMSLVQ DATA SEQUENCE QFISPENLDI QPTFQNESSW LLAQKELQKI NMYKAPRDKL VCILNCCKVI DATA SEQUENCE NNLLLNASIA SNENAPGANE FLPVLIYVTI KANPPQLHSN LLYIQRYRRE DATA SEQUENCE SKLVGEAAYF FTNILSAESF ISNIDAKSIS LDEAEFEKNM ESARAR 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.321 176.300 0.035 0.000 1.140 17 M CA 0.000 55.335 55.300 0.058 0.000 0.988 17 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 18 R N 1.134 121.637 120.500 0.004 0.000 2.280 18 R HA 0.057 3.946 4.340 -0.752 0.000 0.207 18 R C 0.391 176.699 176.300 0.013 0.000 1.043 18 R CA 0.424 56.527 56.100 0.005 0.000 1.006 18 R CB -0.123 30.174 30.300 -0.006 0.000 0.885 18 R HN 0.120 nan 8.270 nan 0.000 0.467 19 K N 1.885 122.293 120.400 0.013 0.000 2.485 19 K HA -0.020 3.848 4.320 -0.752 0.000 0.277 19 K C -1.405 175.210 176.600 0.024 0.000 0.990 19 K CA -0.852 55.441 56.287 0.010 0.000 0.994 19 K CB 0.512 33.011 32.500 -0.003 0.000 0.906 19 K HN -0.106 nan 8.250 nan 0.000 0.488 20 P HA -0.140 nan 4.420 nan 0.000 0.230 20 P C 0.901 178.215 177.300 0.023 0.000 1.158 20 P CA 0.801 63.914 63.100 0.021 0.000 0.769 20 P CB 0.391 32.100 31.700 0.014 0.000 0.807 21 S N 1.090 116.802 115.700 0.020 0.000 2.343 21 S HA -0.102 3.916 4.470 -0.752 0.000 0.219 21 S C 1.706 176.324 174.600 0.030 0.000 1.033 21 S CA 1.308 59.521 58.200 0.020 0.000 1.014 21 S CB -0.840 62.364 63.200 0.006 0.000 0.915 21 S HN 0.187 nan 8.310 nan 0.000 0.435 22 A N 0.272 123.136 122.820 0.072 0.000 2.797 22 A HA 0.588 4.457 4.320 -0.752 0.000 0.287 22 A C 1.535 179.190 177.584 0.118 0.000 1.369 22 A CA 0.399 52.508 52.037 0.120 0.000 0.968 22 A CB -0.906 18.300 19.000 0.342 0.000 1.069 22 A HN 0.610 nan 8.150 nan 0.000 0.571 23 G N -0.186 108.651 108.800 0.063 0.000 2.422 23 G HA2 -0.188 3.321 3.960 -0.752 0.000 0.218 23 G HA3 -0.188 3.321 3.960 -0.752 0.000 0.218 23 G C 0.966 175.915 174.900 0.081 0.000 1.140 23 G CA 1.037 46.180 45.100 0.072 0.000 0.775 23 G HN 0.486 nan 8.290 nan 0.000 0.545 24 D N -0.369 120.048 120.400 0.027 0.000 2.323 24 D HA 0.050 4.238 4.640 -0.752 0.000 0.209 24 D C 1.952 178.305 176.300 0.088 0.000 0.973 24 D CA 0.063 54.078 54.000 0.025 0.000 0.874 24 D CB -0.080 40.701 40.800 -0.031 0.000 0.930 24 D HN 0.416 nan 8.370 nan 0.000 0.521 25 F N 0.481 120.480 119.950 0.081 0.000 2.163 25 F HA -0.165 3.911 4.527 -0.751 0.000 0.297 25 F C 2.450 178.323 175.800 0.122 0.000 1.094 25 F CA 0.287 58.335 58.000 0.080 0.000 1.290 25 F CB 0.091 39.156 39.000 0.109 0.000 1.017 25 F HN -0.175 nan 8.300 nan 0.000 0.483 26 V N 0.291 120.392 119.914 0.312 0.000 2.343 26 V HA -0.301 3.367 4.120 -0.752 0.000 0.247 26 V C 2.026 178.248 176.094 0.215 0.000 1.051 26 V CA 1.817 64.250 62.300 0.222 0.000 1.036 26 V CB -0.565 31.346 31.823 0.147 0.000 0.654 26 V HN 0.268 nan 8.190 nan 0.000 0.451 27 K N -0.183 120.328 120.400 0.185 0.000 2.097 27 K HA -0.139 3.729 4.320 -0.752 0.000 0.206 27 K C 2.492 179.212 176.600 0.200 0.000 1.049 27 K CA 1.537 57.922 56.287 0.163 0.000 0.933 27 K CB -0.325 32.248 32.500 0.122 0.000 0.717 27 K HN 0.367 nan 8.250 nan 0.000 0.442 28 S N 0.842 116.688 115.700 0.245 0.000 2.383 28 S HA -0.046 3.973 4.470 -0.752 0.000 0.227 28 S C 1.873 176.714 174.600 0.402 0.000 1.026 28 S CA 0.816 59.196 58.200 0.300 0.000 0.981 28 S CB -0.110 63.273 63.200 0.306 0.000 0.818 28 S HN 0.172 nan 8.310 nan 0.000 0.472 29 I N 0.962 121.785 120.570 0.421 0.000 2.286 29 I HA -0.117 3.602 4.170 -0.752 0.000 0.245 29 I C 2.513 178.828 176.117 0.329 0.000 1.104 29 I CA 1.082 62.670 61.300 0.480 0.000 1.397 29 I CB -0.212 38.081 38.000 0.488 0.000 1.072 29 I HN 0.194 nan 8.210 nan 0.000 0.417 30 K N 0.483 121.050 120.400 0.280 0.000 2.148 30 K HA -0.113 3.755 4.320 -0.752 0.000 0.204 30 K C 2.181 178.865 176.600 0.140 0.000 1.050 30 K CA 1.705 58.115 56.287 0.205 0.000 0.942 30 K CB -0.152 32.459 32.500 0.185 0.000 0.724 30 K HN 0.358 nan 8.250 nan 0.000 0.446 31 S N -0.089 115.703 115.700 0.154 0.000 2.562 31 S HA -0.046 3.973 4.470 -0.752 0.000 0.221 31 S C 1.613 176.272 174.600 0.098 0.000 0.975 31 S CA -0.019 58.249 58.200 0.113 0.000 0.918 31 S CB -0.224 63.049 63.200 0.122 0.000 0.772 31 S HN 0.296 nan 8.310 nan 0.000 0.531 32 F N 2.151 122.047 119.950 -0.090 0.000 2.219 32 F HA 0.230 4.305 4.527 -0.753 0.000 0.294 32 F C 1.769 177.463 175.800 -0.175 0.000 1.086 32 F CA 0.595 58.430 58.000 -0.275 0.000 1.330 32 F CB -0.137 38.305 39.000 -0.930 0.000 1.047 32 F HN 0.107 nan 8.300 nan 0.000 0.495 33 I N 0.158 120.662 120.570 -0.111 0.000 2.226 33 I HA -0.213 3.505 4.170 -0.752 0.000 0.245 33 I C 2.444 178.497 176.117 -0.106 0.000 1.100 33 I CA 1.172 62.382 61.300 -0.150 0.000 1.374 33 I CB -1.627 36.344 38.000 -0.048 0.000 1.057 33 I HN 0.037 nan 8.210 nan 0.000 0.413 34 V N 0.378 120.260 119.914 -0.053 0.000 2.358 34 V HA -0.175 3.493 4.120 -0.752 0.000 0.246 34 V C 2.358 178.419 176.094 -0.056 0.000 1.047 34 V CA 1.756 64.037 62.300 -0.032 0.000 1.035 34 V CB -0.749 31.074 31.823 -0.000 0.000 0.658 34 V HN 0.346 nan 8.190 nan 0.000 0.452 35 S N -0.759 114.888 115.700 -0.087 0.000 2.561 35 S HA 0.042 4.061 4.470 -0.752 0.000 0.225 35 S C 1.542 176.035 174.600 -0.177 0.000 0.977 35 S CA 0.607 58.743 58.200 -0.106 0.000 0.926 35 S CB -0.346 62.812 63.200 -0.070 0.000 0.769 35 S HN 0.578 nan 8.310 nan 0.000 0.533 36 F N 2.784 122.485 119.950 -0.416 0.000 2.293 36 F HA -0.094 3.981 4.527 -0.753 0.000 0.297 36 F C 2.346 177.998 175.800 -0.247 0.000 1.089 36 F CA 1.181 58.911 58.000 -0.451 0.000 1.377 36 F CB -0.088 38.535 39.000 -0.628 0.000 1.051 36 F HN 0.198 nan 8.300 nan 0.000 0.511 37 S N -0.660 115.006 115.700 -0.057 0.000 2.461 37 S HA -0.136 3.883 4.470 -0.752 0.000 0.228 37 S C 1.491 176.028 174.600 -0.106 0.000 1.005 37 S CA 0.989 59.153 58.200 -0.061 0.000 0.942 37 S CB -0.947 62.243 63.200 -0.016 0.000 0.776 37 S HN 0.509 nan 8.310 nan 0.000 0.514 38 N N 2.124 120.751 118.700 -0.121 0.000 2.205 38 N HA -0.038 4.251 4.740 -0.752 0.000 0.186 38 N C -0.015 175.417 175.510 -0.131 0.000 1.015 38 N CA 0.676 53.662 53.050 -0.107 0.000 0.862 38 N CB -0.161 38.268 38.487 -0.096 0.000 0.986 38 N HN 0.483 nan 8.380 nan 0.000 0.429 39 N N 1.047 119.625 118.700 -0.203 0.000 2.524 39 N HA 0.253 4.542 4.740 -0.752 0.000 0.283 39 N C -0.570 174.831 175.510 -0.182 0.000 1.142 39 N CA -0.204 52.720 53.050 -0.210 0.000 0.984 39 N CB 1.263 39.563 38.487 -0.312 0.000 1.155 39 N HN 0.031 nan 8.380 nan 0.000 0.467 40 A N 2.553 125.294 122.820 -0.131 0.000 2.488 40 A HA 0.238 4.107 4.320 -0.752 0.000 0.249 40 A C -1.958 175.558 177.584 -0.113 0.000 1.083 40 A CA -0.850 51.127 52.037 -0.099 0.000 0.768 40 A CB -0.531 18.427 19.000 -0.070 0.000 1.017 40 A HN 0.429 nan 8.150 nan 0.000 0.496 41 P HA 0.224 nan 4.420 nan 0.000 0.261 41 P C -0.913 176.361 177.300 -0.042 0.000 1.183 41 P CA 0.674 63.737 63.100 -0.062 0.000 0.761 41 P CB 0.414 32.102 31.700 -0.019 0.000 0.785 42 D N 3.437 123.816 120.400 -0.035 0.000 2.764 42 D HA 0.234 4.422 4.640 -0.752 0.000 0.227 42 D C -2.132 174.187 176.300 0.031 0.000 1.347 42 D CA -1.815 52.180 54.000 -0.008 0.000 0.953 42 D CB 1.301 42.083 40.800 -0.030 0.000 1.476 42 D HN -0.021 nan 8.370 nan 0.000 0.585 43 P HA -0.145 nan 4.420 nan 0.000 0.213 43 P C 0.783 178.117 177.300 0.057 0.000 1.170 43 P CA 1.172 64.330 63.100 0.096 0.000 0.902 43 P CB 0.326 32.068 31.700 0.071 0.000 0.789 44 E N -0.357 119.854 120.200 0.019 0.000 2.118 44 E HA -0.175 3.724 4.350 -0.752 0.000 0.195 44 E C 1.889 178.489 176.600 -0.000 0.000 0.992 44 E CA 1.387 57.783 56.400 -0.005 0.000 0.804 44 E CB -0.507 29.189 29.700 -0.006 0.000 0.741 44 E HN 0.263 nan 8.360 nan 0.000 0.458 45 K N 0.149 120.552 120.400 0.005 0.000 2.116 45 K HA -0.067 3.801 4.320 -0.752 0.000 0.203 45 K C 1.556 178.175 176.600 0.032 0.000 1.052 45 K CA 1.134 57.420 56.287 -0.002 0.000 0.952 45 K CB 0.096 32.574 32.500 -0.037 0.000 0.729 45 K HN 0.041 nan 8.250 nan 0.000 0.446 46 D N 0.452 120.899 120.400 0.079 0.000 2.117 46 D HA -0.156 4.033 4.640 -0.752 0.000 0.197 46 D C 2.153 178.700 176.300 0.411 0.000 0.987 46 D CA 1.323 55.490 54.000 0.277 0.000 0.829 46 D CB -0.317 40.727 40.800 0.407 0.000 0.961 46 D HN 0.374 nan 8.370 nan 0.000 0.460 47 C N 0.680 120.075 119.300 0.158 0.000 2.486 47 C HA 0.336 4.345 4.460 -0.752 0.000 0.279 47 C C 2.811 177.770 174.990 -0.051 0.000 1.302 47 C CA 0.556 59.493 59.018 -0.134 0.000 1.720 47 C CB -0.808 26.548 27.740 -0.640 0.000 2.030 47 C HN 0.206 nan 8.230 nan 0.000 0.490 48 A N 1.287 124.101 122.820 -0.010 0.000 1.892 48 A HA -0.182 3.686 4.320 -0.752 0.000 0.218 48 A C 2.411 180.042 177.584 0.079 0.000 1.188 48 A CA 2.407 54.454 52.037 0.017 0.000 0.631 48 A CB -0.842 18.167 19.000 0.015 0.000 0.822 48 A HN 0.699 nan 8.150 nan 0.000 0.447 49 M N -0.952 118.746 119.600 0.162 0.000 2.117 49 M HA -0.142 3.887 4.480 -0.752 0.000 0.262 49 M C 2.125 178.640 176.300 0.357 0.000 1.065 49 M CA 1.473 56.946 55.300 0.289 0.000 1.114 49 M CB -0.319 32.498 32.600 0.361 0.000 1.361 49 M HN 0.313 nan 8.290 nan 0.000 0.408 50 V N -0.100 119.981 119.914 0.279 0.000 2.323 50 V HA -0.238 3.430 4.120 -0.752 0.000 0.244 50 V C 2.388 178.245 176.094 -0.394 0.000 1.041 50 V CA 1.449 63.717 62.300 -0.055 0.000 1.025 50 V CB -0.722 31.063 31.823 -0.063 0.000 0.656 50 V HN 0.456 nan 8.190 nan 0.000 0.451 51 Q N -0.028 119.667 119.800 -0.175 0.000 2.096 51 Q HA -0.264 3.624 4.340 -0.752 0.000 0.204 51 Q C 2.233 178.224 176.000 -0.016 0.000 0.982 51 Q CA 2.018 57.780 55.803 -0.069 0.000 0.850 51 Q CB -0.375 28.353 28.738 -0.016 0.000 0.901 51 Q HN 0.800 nan 8.270 nan 0.000 0.422 52 E N -0.148 120.054 120.200 0.002 0.000 2.058 52 E HA -0.198 3.701 4.350 -0.752 0.000 0.194 52 E C 1.820 178.413 176.600 -0.012 0.000 0.997 52 E CA 0.880 57.292 56.400 0.020 0.000 0.801 52 E CB -0.195 29.544 29.700 0.066 0.000 0.746 52 E HN 0.254 nan 8.360 nan 0.000 0.450 53 F N 0.379 120.189 119.950 -0.232 0.000 2.134 53 F HA -0.136 3.939 4.527 -0.754 0.000 0.299 53 F C 1.762 177.425 175.800 -0.228 0.000 1.097 53 F CA 1.493 59.242 58.000 -0.419 0.000 1.264 53 F CB -0.361 37.961 39.000 -1.129 0.000 1.001 53 F HN 0.052 nan 8.300 nan 0.000 0.479 54 F N -0.651 119.170 119.950 -0.216 0.000 2.134 54 F HA -0.251 3.823 4.527 -0.755 0.000 0.299 54 F C 2.621 178.255 175.800 -0.277 0.000 1.097 54 F CA 0.865 58.719 58.000 -0.243 0.000 1.264 54 F CB -0.686 38.268 39.000 -0.076 0.000 1.001 54 F HN -0.107 nan 8.300 nan 0.000 0.479 55 S N -0.035 115.662 115.700 -0.005 0.000 2.356 55 S HA -0.191 3.828 4.470 -0.752 0.000 0.223 55 S C 2.064 176.564 174.600 -0.166 0.000 1.032 55 S CA 0.982 59.142 58.200 -0.067 0.000 1.005 55 S CB -0.290 62.890 63.200 -0.034 0.000 0.867 55 S HN 0.203 nan 8.310 nan 0.000 0.449 56 K N 0.848 121.113 120.400 -0.225 0.000 2.057 56 K HA -0.010 3.858 4.320 -0.752 0.000 0.207 56 K C 1.963 178.296 176.600 -0.444 0.000 1.049 56 K CA 1.135 57.256 56.287 -0.276 0.000 0.931 56 K CB -0.257 32.099 32.500 -0.241 0.000 0.714 56 K HN 0.274 nan 8.250 nan 0.000 0.440 57 M N 0.890 120.076 119.600 -0.690 0.000 2.200 57 M HA -0.072 3.956 4.480 -0.752 0.000 0.265 57 M C 1.838 177.466 176.300 -1.120 0.000 1.066 57 M CA 1.429 56.117 55.300 -1.021 0.000 1.127 57 M CB -0.700 31.166 32.600 -1.223 0.000 1.379 57 M HN 0.180 nan 8.290 nan 0.000 0.420 58 E N 0.369 120.206 120.200 -0.605 0.000 2.072 58 E HA -0.085 3.814 4.350 -0.752 0.000 0.191 58 E C 2.106 178.561 176.600 -0.242 0.000 0.985 58 E CA 1.128 57.344 56.400 -0.307 0.000 0.801 58 E CB -0.119 29.510 29.700 -0.117 0.000 0.750 58 E HN 0.472 nan 8.360 nan 0.000 0.452 59 A N 1.530 124.213 122.820 -0.227 0.000 1.948 59 A HA -0.206 3.663 4.320 -0.752 0.000 0.220 59 A C 2.362 179.855 177.584 -0.152 0.000 1.177 59 A CA 1.888 53.836 52.037 -0.148 0.000 0.636 59 A CB -0.627 18.299 19.000 -0.123 0.000 0.815 59 A HN 0.306 nan 8.150 nan 0.000 0.449 60 A N -1.229 121.424 122.820 -0.278 0.000 1.929 60 A HA 0.083 3.952 4.320 -0.752 0.000 0.216 60 A C 2.015 179.524 177.584 -0.124 0.000 1.176 60 A CA 1.123 53.054 52.037 -0.176 0.000 0.628 60 A CB -0.725 18.156 19.000 -0.199 0.000 0.816 60 A HN 0.529 nan 8.150 nan 0.000 0.444 61 F N -0.177 119.518 119.950 -0.426 0.000 2.095 61 F HA -0.229 3.845 4.527 -0.754 0.000 0.298 61 F C 2.614 178.253 175.800 -0.268 0.000 1.104 61 F CA 1.590 59.173 58.000 -0.695 0.000 1.232 61 F CB -0.130 38.390 39.000 -0.799 0.000 0.987 61 F HN 0.231 nan 8.300 nan 0.000 0.475 62 R N 1.014 121.553 120.500 0.065 0.000 2.066 62 R HA -0.082 3.806 4.340 -0.752 0.000 0.232 62 R C 2.131 178.511 176.300 0.133 0.000 1.131 62 R CA 1.393 57.560 56.100 0.111 0.000 0.955 62 R CB -0.475 29.860 30.300 0.058 0.000 0.851 62 R HN 0.185 nan 8.270 nan 0.000 0.432 63 A N 0.605 123.481 122.820 0.093 0.000 2.167 63 A HA -0.040 3.829 4.320 -0.752 0.000 0.214 63 A C 0.459 178.117 177.584 0.122 0.000 1.151 63 A CA 0.052 52.139 52.037 0.083 0.000 0.735 63 A CB -0.542 18.476 19.000 0.029 0.000 0.802 63 A HN 0.450 nan 8.150 nan 0.000 0.467 64 H N 0.603 119.744 119.070 0.119 0.000 2.929 64 H HA 0.088 4.192 4.556 -0.753 0.000 0.317 64 H C -1.670 173.776 175.328 0.196 0.000 1.031 64 H CA -1.348 54.791 56.048 0.151 0.000 1.466 64 H CB 1.092 30.974 29.762 0.200 0.000 1.482 64 H HN 0.031 nan 8.280 nan 0.000 0.561 65 P HA -0.196 nan 4.420 nan 0.000 0.218 65 P C 1.655 179.136 177.300 0.301 0.000 1.152 65 P CA 1.270 64.453 63.100 0.138 0.000 0.857 65 P CB 0.195 31.894 31.700 -0.002 0.000 0.787 66 L N -3.954 117.618 121.223 0.582 0.000 2.465 66 L HA -0.038 3.851 4.340 -0.752 0.000 0.224 66 L C 1.097 178.140 176.870 0.288 0.000 1.145 66 L CA 0.713 55.781 54.840 0.380 0.000 0.834 66 L CB -0.471 41.777 42.059 0.315 0.000 0.944 66 L HN 0.082 nan 8.230 nan 0.000 0.451 67 W N -1.665 119.748 121.300 0.189 0.000 2.926 67 W HA 0.217 4.426 4.660 -0.753 0.000 0.419 67 W C 2.021 178.601 176.519 0.102 0.000 0.993 67 W CA -0.344 57.079 57.345 0.130 0.000 2.025 67 W CB -0.200 29.366 29.460 0.177 0.000 1.152 67 W HN -0.087 nan 8.180 nan 0.000 0.659 68 S N -0.056 115.797 115.700 0.256 0.000 2.402 68 S HA 0.133 4.151 4.470 -0.752 0.000 0.229 68 S C 1.868 176.537 174.600 0.116 0.000 1.021 68 S CA 1.555 59.859 58.200 0.173 0.000 0.974 68 S CB -0.068 63.207 63.200 0.125 0.000 0.800 68 S HN 0.507 nan 8.310 nan 0.000 0.484 69 G N -0.205 108.645 108.800 0.083 0.000 2.698 69 G HA2 -0.203 3.306 3.960 -0.752 0.000 0.200 69 G HA3 -0.203 3.306 3.960 -0.752 0.000 0.200 69 G C -0.005 174.916 174.900 0.035 0.000 2.083 69 G CA -0.258 44.880 45.100 0.062 0.000 1.629 69 G HN 0.536 nan 8.290 nan 0.000 0.565 70 C N 2.698 122.043 119.300 0.076 0.000 2.370 70 C HA 0.791 4.800 4.460 -0.752 0.000 0.354 70 C C 1.406 176.429 174.990 0.055 0.000 1.218 70 C CA 0.093 59.140 59.018 0.049 0.000 2.154 70 C CB 0.845 28.650 27.740 0.109 0.000 2.391 70 C HN 1.190 nan 8.230 nan 0.000 0.540 71 S N 1.762 117.477 115.700 0.025 0.000 2.589 71 S HA 0.073 4.091 4.470 -0.752 0.000 0.265 71 S C 0.972 175.592 174.600 0.033 0.000 1.342 71 S CA 0.071 58.284 58.200 0.022 0.000 1.005 71 S CB 0.550 63.752 63.200 0.004 0.000 0.909 71 S HN 0.748 nan 8.310 nan 0.000 0.555 72 E N 1.346 121.560 120.200 0.024 0.000 2.085 72 E HA -0.170 3.729 4.350 -0.752 0.000 0.194 72 E C 1.977 178.585 176.600 0.012 0.000 0.994 72 E CA 1.771 58.184 56.400 0.021 0.000 0.801 72 E CB -0.544 29.164 29.700 0.013 0.000 0.743 72 E HN 0.844 nan 8.360 nan 0.000 0.453 73 E N 0.591 120.793 120.200 0.004 0.000 2.058 73 E HA -0.187 3.711 4.350 -0.752 0.000 0.194 73 E C 2.087 178.682 176.600 -0.008 0.000 0.997 73 E CA 1.075 57.471 56.400 -0.006 0.000 0.801 73 E CB -0.093 29.601 29.700 -0.010 0.000 0.746 73 E HN 0.370 nan 8.360 nan 0.000 0.450 74 E N 0.585 120.784 120.200 -0.002 0.000 2.110 74 E HA -0.166 3.733 4.350 -0.752 0.000 0.193 74 E C 2.231 178.847 176.600 0.025 0.000 0.988 74 E CA 0.711 57.109 56.400 -0.002 0.000 0.804 74 E CB -0.048 29.646 29.700 -0.010 0.000 0.745 74 E HN 0.259 nan 8.360 nan 0.000 0.458 75 L N 0.908 122.160 121.223 0.049 0.000 2.056 75 L HA -0.178 3.711 4.340 -0.752 0.000 0.207 75 L C 2.368 179.232 176.870 -0.010 0.000 1.078 75 L CA 1.042 55.913 54.840 0.052 0.000 0.749 75 L CB -0.367 41.739 42.059 0.078 0.000 0.901 75 L HN 0.112 nan 8.230 nan 0.000 0.433 76 D N -0.237 120.155 120.400 -0.013 0.000 2.123 76 D HA -0.168 4.020 4.640 -0.752 0.000 0.196 76 D C 2.301 178.568 176.300 -0.057 0.000 0.992 76 D CA 1.337 55.317 54.000 -0.034 0.000 0.833 76 D CB 0.176 40.961 40.800 -0.026 0.000 0.954 76 D HN 0.043 nan 8.370 nan 0.000 0.455 77 S N -0.697 114.972 115.700 -0.052 0.000 2.368 77 S HA -0.085 3.933 4.470 -0.752 0.000 0.224 77 S C 2.019 176.562 174.600 -0.096 0.000 1.029 77 S CA 1.037 59.199 58.200 -0.063 0.000 0.988 77 S CB -0.329 62.842 63.200 -0.050 0.000 0.838 77 S HN 0.444 nan 8.310 nan 0.000 0.462 78 A N 1.328 124.071 122.820 -0.129 0.000 1.933 78 A HA 0.034 3.903 4.320 -0.752 0.000 0.218 78 A C 2.287 179.711 177.584 -0.267 0.000 1.175 78 A CA 1.815 53.684 52.037 -0.279 0.000 0.628 78 A CB -1.408 17.314 19.000 -0.464 0.000 0.814 78 A HN 0.525 nan 8.150 nan 0.000 0.444 79 G N -0.167 108.540 108.800 -0.155 0.000 2.446 79 G HA2 -0.265 3.243 3.960 -0.752 0.000 0.217 79 G HA3 -0.265 3.243 3.960 -0.752 0.000 0.217 79 G C 1.192 175.983 174.900 -0.182 0.000 1.168 79 G CA 1.223 46.253 45.100 -0.117 0.000 0.771 79 G HN 0.454 nan 8.290 nan 0.000 0.551 80 D N 0.646 120.961 120.400 -0.142 0.000 2.117 80 D HA -0.070 4.119 4.640 -0.752 0.000 0.197 80 D C 2.669 178.914 176.300 -0.091 0.000 0.987 80 D CA 1.295 55.221 54.000 -0.125 0.000 0.829 80 D CB -0.790 39.960 40.800 -0.084 0.000 0.961 80 D HN 0.308 nan 8.370 nan 0.000 0.460 81 G N 1.088 109.842 108.800 -0.076 0.000 2.446 81 G HA2 -0.239 3.270 3.960 -0.752 0.000 0.217 81 G HA3 -0.239 3.270 3.960 -0.752 0.000 0.217 81 G C 1.643 176.558 174.900 0.024 0.000 1.168 81 G CA 0.764 45.846 45.100 -0.029 0.000 0.771 81 G HN 0.261 nan 8.290 nan 0.000 0.551 82 L N 0.652 121.872 121.223 -0.006 0.000 2.017 82 L HA -0.020 3.869 4.340 -0.752 0.000 0.208 82 L C 2.601 179.500 176.870 0.049 0.000 1.073 82 L CA 2.693 57.588 54.840 0.090 0.000 0.745 82 L CB -0.637 41.488 42.059 0.110 0.000 0.894 82 L HN 0.421 nan 8.230 nan 0.000 0.432 83 E N -0.319 119.741 120.200 -0.233 0.000 2.058 83 E HA -0.335 3.564 4.350 -0.752 0.000 0.194 83 E C 2.270 178.908 176.600 0.063 0.000 0.997 83 E CA 1.813 58.038 56.400 -0.290 0.000 0.801 83 E CB -0.136 29.311 29.700 -0.422 0.000 0.746 83 E HN 0.571 nan 8.360 nan 0.000 0.450 84 K N -0.509 119.930 120.400 0.065 0.000 2.026 84 K HA -0.221 3.647 4.320 -0.752 0.000 0.208 84 K C 2.278 178.982 176.600 0.173 0.000 1.048 84 K CA 1.544 57.903 56.287 0.120 0.000 0.929 84 K CB -0.407 32.149 32.500 0.094 0.000 0.713 84 K HN 0.147 nan 8.250 nan 0.000 0.439 85 Y N 1.141 121.491 120.300 0.084 0.000 2.114 85 Y HA -0.236 3.862 4.550 -0.753 0.000 0.284 85 Y C 1.908 177.890 175.900 0.136 0.000 1.143 85 Y CA 1.590 59.750 58.100 0.100 0.000 1.135 85 Y CB -0.401 38.120 38.460 0.102 0.000 0.980 85 Y HN -0.142 nan 8.280 nan 0.000 0.499 86 V N 0.083 120.105 119.914 0.179 0.000 2.295 86 V HA -0.338 3.331 4.120 -0.752 0.000 0.246 86 V C 2.345 178.475 176.094 0.060 0.000 1.049 86 V CA 2.057 64.436 62.300 0.132 0.000 1.024 86 V CB -0.617 31.458 31.823 0.419 0.000 0.648 86 V HN 0.419 nan 8.190 nan 0.000 0.447 87 M N -0.532 119.167 119.600 0.165 0.000 2.319 87 M HA -0.083 3.945 4.480 -0.752 0.000 0.265 87 M C 2.215 178.620 176.300 0.175 0.000 1.068 87 M CA 1.528 56.933 55.300 0.174 0.000 1.118 87 M CB -1.686 31.087 32.600 0.288 0.000 1.395 87 M HN 0.379 nan 8.290 nan 0.000 0.435 88 T N 0.809 115.412 114.554 0.082 0.000 2.708 88 T HA -0.101 3.797 4.350 -0.752 0.000 0.266 88 T C 1.928 176.613 174.700 -0.025 0.000 1.037 88 T CA 1.058 63.163 62.100 0.008 0.000 1.146 88 T CB 0.010 68.850 68.868 -0.046 0.000 0.865 88 T HN 0.196 nan 8.240 nan 0.000 0.435 89 K N 1.318 121.643 120.400 -0.124 0.000 2.097 89 K HA 0.103 3.972 4.320 -0.752 0.000 0.206 89 K C 1.996 178.554 176.600 -0.071 0.000 1.049 89 K CA 0.865 57.069 56.287 -0.139 0.000 0.933 89 K CB -0.573 31.776 32.500 -0.252 0.000 0.717 89 K HN 0.379 nan 8.250 nan 0.000 0.442 90 L N -0.299 120.881 121.223 -0.071 0.000 2.592 90 L HA 0.069 3.958 4.340 -0.752 0.000 0.227 90 L C 1.939 178.803 176.870 -0.010 0.000 1.127 90 L CA -0.195 54.583 54.840 -0.103 0.000 0.884 90 L CB -0.304 41.575 42.059 -0.301 0.000 1.065 90 L HN -0.064 nan 8.230 nan 0.000 0.457 91 F N 2.011 121.913 119.950 -0.079 0.000 2.065 91 F HA -0.335 3.739 4.527 -0.755 0.000 0.298 91 F C 2.765 178.551 175.800 -0.023 0.000 1.112 91 F CA 2.460 60.417 58.000 -0.071 0.000 1.212 91 F CB -0.205 38.712 39.000 -0.139 0.000 0.975 91 F HN 0.197 nan 8.300 nan 0.000 0.476 92 T N -1.730 112.897 114.554 0.121 0.000 2.867 92 T HA -0.206 3.693 4.350 -0.752 0.000 0.268 92 T C 2.193 176.895 174.700 0.003 0.000 1.057 92 T CA 1.315 63.457 62.100 0.069 0.000 1.136 92 T CB -0.590 68.334 68.868 0.093 0.000 0.874 92 T HN 0.369 nan 8.240 nan 0.000 0.466 93 R N 0.942 121.446 120.500 0.007 0.000 2.090 93 R HA 0.003 3.891 4.340 -0.752 0.000 0.228 93 R C 2.423 178.736 176.300 0.021 0.000 1.110 93 R CA 1.669 57.786 56.100 0.028 0.000 0.973 93 R CB -0.173 30.174 30.300 0.078 0.000 0.869 93 R HN 0.534 nan 8.270 nan 0.000 0.440 94 V N -2.559 117.335 119.914 -0.033 0.000 3.565 94 V HA 0.243 3.912 4.120 -0.752 0.000 0.260 94 V C 0.450 176.531 176.094 -0.022 0.000 1.231 94 V CA -0.104 62.195 62.300 -0.002 0.000 1.100 94 V CB -0.212 31.534 31.823 -0.129 0.000 0.807 94 V HN 0.056 nan 8.190 nan 0.000 0.454 95 F N 2.421 122.122 119.950 -0.415 0.000 2.411 95 F HA 0.706 4.779 4.527 -0.756 0.000 0.350 95 F C 1.086 176.704 175.800 -0.302 0.000 1.114 95 F CA -0.198 57.461 58.000 -0.568 0.000 1.135 95 F CB 0.961 39.035 39.000 -1.542 0.000 1.120 95 F HN 0.352 nan 8.300 nan 0.000 0.495 96 A N 3.658 126.043 122.820 -0.726 0.000 2.596 96 A HA -0.274 3.594 4.320 -0.752 0.000 0.300 96 A C 1.300 178.792 177.584 -0.153 0.000 1.495 96 A CA 1.103 52.883 52.037 -0.429 0.000 0.769 96 A CB -2.321 16.421 19.000 -0.430 0.000 1.047 96 A HN 1.299 nan 8.150 nan 0.000 0.436 97 S N -1.168 114.471 115.700 -0.101 0.000 2.575 97 S HA 0.318 4.336 4.470 -0.752 0.000 0.215 97 S C 0.327 174.916 174.600 -0.018 0.000 0.966 97 S CA 0.429 58.606 58.200 -0.037 0.000 0.911 97 S CB -0.405 62.788 63.200 -0.012 0.000 0.780 97 S HN 1.534 nan 8.310 nan 0.000 0.514 98 N N -1.146 117.542 118.700 -0.021 0.000 2.774 98 N HA 0.374 4.663 4.740 -0.752 0.000 0.264 98 N C 0.263 175.767 175.510 -0.009 0.000 1.415 98 N CA -0.560 52.484 53.050 -0.009 0.000 0.815 98 N CB 0.157 38.644 38.487 0.000 0.000 1.514 98 N HN -0.185 nan 8.380 nan 0.000 0.523 99 T N -0.473 114.077 114.554 -0.006 0.000 2.746 99 T HA -0.183 3.716 4.350 -0.752 0.000 0.267 99 T C 1.222 175.916 174.700 -0.010 0.000 1.039 99 T CA 1.984 64.079 62.100 -0.008 0.000 1.142 99 T CB -0.437 68.427 68.868 -0.007 0.000 0.866 99 T HN 0.783 nan 8.240 nan 0.000 0.444 100 E N 1.703 121.900 120.200 -0.006 0.000 2.106 100 E HA -0.142 3.756 4.350 -0.752 0.000 0.192 100 E C 1.940 178.531 176.600 -0.015 0.000 0.984 100 E CA 1.076 57.468 56.400 -0.012 0.000 0.806 100 E CB -0.317 29.381 29.700 -0.003 0.000 0.750 100 E HN 0.519 nan 8.360 nan 0.000 0.458 101 E N 0.925 121.139 120.200 0.025 0.000 2.106 101 E HA -0.129 3.769 4.350 -0.752 0.000 0.192 101 E C 2.293 178.907 176.600 0.023 0.000 0.984 101 E CA 1.252 57.699 56.400 0.078 0.000 0.806 101 E CB 0.044 29.777 29.700 0.055 0.000 0.750 101 E HN 0.138 nan 8.360 nan 0.000 0.458 102 V N 1.620 121.529 119.914 -0.009 0.000 2.295 102 V HA -0.270 3.399 4.120 -0.752 0.000 0.246 102 V C 2.258 178.342 176.094 -0.016 0.000 1.049 102 V CA 1.576 63.868 62.300 -0.013 0.000 1.024 102 V CB -0.394 31.421 31.823 -0.013 0.000 0.648 102 V HN 0.258 nan 8.190 nan 0.000 0.447 103 I N 0.466 121.020 120.570 -0.027 0.000 2.163 103 I HA -0.258 3.461 4.170 -0.752 0.000 0.243 103 I C 2.671 178.752 176.117 -0.061 0.000 1.085 103 I CA 1.665 62.945 61.300 -0.035 0.000 1.347 103 I CB -0.648 37.330 38.000 -0.036 0.000 1.044 103 I HN 0.294 nan 8.210 nan 0.000 0.408 104 A N 0.260 123.003 122.820 -0.128 0.000 1.933 104 A HA -0.227 3.642 4.320 -0.752 0.000 0.218 104 A C 1.977 179.475 177.584 -0.144 0.000 1.175 104 A CA 1.896 53.779 52.037 -0.257 0.000 0.628 104 A CB -0.559 18.033 19.000 -0.681 0.000 0.814 104 A HN 0.343 nan 8.150 nan 0.000 0.444 105 D N -0.245 120.137 120.400 -0.030 0.000 2.104 105 D HA -0.137 4.051 4.640 -0.752 0.000 0.194 105 D C 1.940 178.292 176.300 0.087 0.000 0.994 105 D CA 1.281 55.324 54.000 0.072 0.000 0.830 105 D CB -0.229 40.610 40.800 0.066 0.000 0.959 105 D HN 0.448 nan 8.370 nan 0.000 0.452 106 E N 0.483 120.715 120.200 0.052 0.000 2.152 106 E HA -0.129 3.770 4.350 -0.752 0.000 0.192 106 E C 1.981 178.647 176.600 0.110 0.000 0.983 106 E CA 0.389 56.839 56.400 0.084 0.000 0.818 106 E CB 0.008 29.730 29.700 0.037 0.000 0.758 106 E HN 0.287 nan 8.360 nan 0.000 0.467 107 K N 0.721 121.150 120.400 0.050 0.000 2.097 107 K HA -0.159 3.710 4.320 -0.752 0.000 0.206 107 K C 2.168 178.796 176.600 0.048 0.000 1.049 107 K CA 0.665 56.973 56.287 0.034 0.000 0.933 107 K CB -0.018 32.474 32.500 -0.012 0.000 0.717 107 K HN 0.020 nan 8.250 nan 0.000 0.442 108 L N 0.723 121.982 121.223 0.060 0.000 2.044 108 L HA -0.045 3.843 4.340 -0.752 0.000 0.205 108 L C 2.097 179.020 176.870 0.088 0.000 1.075 108 L CA 1.387 56.266 54.840 0.064 0.000 0.747 108 L CB -0.781 41.326 42.059 0.081 0.000 0.903 108 L HN 0.174 nan 8.230 nan 0.000 0.435 109 F N -0.108 119.852 119.950 0.017 0.000 2.126 109 F HA -0.303 3.772 4.527 -0.754 0.000 0.299 109 F C 2.572 178.377 175.800 0.009 0.000 1.096 109 F CA 1.951 59.962 58.000 0.017 0.000 1.255 109 F CB -0.164 38.851 39.000 0.024 0.000 0.997 109 F HN 0.182 nan 8.300 nan 0.000 0.479 110 Q N 0.948 120.834 119.800 0.145 0.000 2.050 110 Q HA -0.211 3.677 4.340 -0.752 0.000 0.202 110 Q C 2.173 178.139 176.000 -0.056 0.000 0.980 110 Q CA 2.031 57.864 55.803 0.050 0.000 0.840 110 Q CB -0.416 28.384 28.738 0.102 0.000 0.898 110 Q HN 0.349 nan 8.270 nan 0.000 0.424 111 K N -0.323 120.059 120.400 -0.030 0.000 2.032 111 K HA -0.091 3.777 4.320 -0.752 0.000 0.209 111 K C 1.916 178.460 176.600 -0.094 0.000 1.048 111 K CA 1.840 58.107 56.287 -0.033 0.000 0.927 111 K CB -0.276 32.220 32.500 -0.006 0.000 0.712 111 K HN 0.270 nan 8.250 nan 0.000 0.441 112 M N 0.345 119.854 119.600 -0.153 0.000 2.200 112 M HA -0.107 3.922 4.480 -0.752 0.000 0.265 112 M C 2.129 178.259 176.300 -0.285 0.000 1.066 112 M CA 1.671 56.847 55.300 -0.206 0.000 1.127 112 M CB -0.273 32.210 32.600 -0.195 0.000 1.379 112 M HN 0.348 nan 8.290 nan 0.000 0.420 113 S N 0.644 116.102 115.700 -0.404 0.000 2.419 113 S HA -0.086 3.932 4.470 -0.752 0.000 0.233 113 S C 1.676 176.163 174.600 -0.189 0.000 1.016 113 S CA 0.875 58.846 58.200 -0.380 0.000 0.974 113 S CB -0.662 62.229 63.200 -0.514 0.000 0.786 113 S HN 0.457 nan 8.310 nan 0.000 0.492 114 L N 0.605 121.747 121.223 -0.136 0.000 2.071 114 L HA 0.078 3.966 4.340 -0.752 0.000 0.201 114 L C 2.714 179.538 176.870 -0.077 0.000 1.076 114 L CA 0.753 55.573 54.840 -0.034 0.000 0.755 114 L CB -0.837 41.227 42.059 0.009 0.000 0.915 114 L HN 0.201 nan 8.230 nan 0.000 0.445 115 V N 0.958 120.735 119.914 -0.228 0.000 2.407 115 V HA -0.295 3.373 4.120 -0.752 0.000 0.248 115 V C 2.651 178.352 176.094 -0.655 0.000 1.055 115 V CA 2.062 63.983 62.300 -0.632 0.000 1.049 115 V CB -0.911 30.715 31.823 -0.329 0.000 0.662 115 V HN 0.652 nan 8.190 nan 0.000 0.455 116 Q N 0.179 119.761 119.800 -0.365 0.000 2.234 116 Q HA -0.296 3.593 4.340 -0.752 0.000 0.206 116 Q C 1.981 177.840 176.000 -0.234 0.000 0.980 116 Q CA 2.015 57.638 55.803 -0.301 0.000 0.869 116 Q CB -0.437 28.159 28.738 -0.237 0.000 0.912 116 Q HN 0.676 nan 8.270 nan 0.000 0.436 117 Q N -0.015 119.682 119.800 -0.171 0.000 2.224 117 Q HA -0.083 3.806 4.340 -0.752 0.000 0.203 117 Q C 1.146 177.195 176.000 0.083 0.000 0.970 117 Q CA 1.634 57.431 55.803 -0.010 0.000 0.865 117 Q CB 0.088 28.877 28.738 0.085 0.000 0.922 117 Q HN 0.756 nan 8.270 nan 0.000 0.445 118 F N -2.853 117.095 119.950 -0.003 0.000 2.880 118 F HA 0.370 4.447 4.527 -0.749 0.000 0.346 118 F C 0.420 176.264 175.800 0.073 0.000 1.054 118 F CA -0.913 57.103 58.000 0.028 0.000 1.151 118 F CB 0.059 39.065 39.000 0.010 0.000 1.066 118 F HN -0.228 nan 8.300 nan 0.000 0.566 119 I N 2.812 123.190 120.570 -0.320 0.000 2.752 119 I HA 0.238 3.956 4.170 -0.752 0.000 0.287 119 I C 0.424 176.649 176.117 0.182 0.000 1.188 119 I CA 0.354 61.614 61.300 -0.066 0.000 1.427 119 I CB 0.651 38.563 38.000 -0.146 0.000 1.365 119 I HN 0.455 nan 8.210 nan 0.000 0.585 120 S N 5.884 121.734 115.700 0.251 0.000 2.599 120 S HA 0.590 4.608 4.470 -0.752 0.000 0.294 120 S C -2.115 172.604 174.600 0.199 0.000 1.094 120 S CA -1.249 57.114 58.200 0.272 0.000 0.931 120 S CB 1.840 65.144 63.200 0.174 0.000 1.093 120 S HN 0.397 nan 8.310 nan 0.000 0.488 121 P HA -0.185 nan 4.420 nan 0.000 0.216 121 P C 1.549 178.850 177.300 0.002 0.000 1.150 121 P CA 1.534 64.570 63.100 -0.107 0.000 0.843 121 P CB -0.032 31.589 31.700 -0.131 0.000 0.787 122 E N 0.051 120.275 120.200 0.041 0.000 2.204 122 E HA -0.202 3.697 4.350 -0.752 0.000 0.194 122 E C 1.288 177.926 176.600 0.064 0.000 0.989 122 E CA 1.255 57.685 56.400 0.049 0.000 0.824 122 E CB -1.566 28.166 29.700 0.054 0.000 0.756 122 E HN 0.393 nan 8.360 nan 0.000 0.477 123 N N 0.623 119.380 118.700 0.095 0.000 2.272 123 N HA -0.074 4.214 4.740 -0.752 0.000 0.185 123 N C 1.396 176.966 175.510 0.100 0.000 1.014 123 N CA 0.942 54.063 53.050 0.118 0.000 0.870 123 N CB -0.059 38.528 38.487 0.166 0.000 0.975 123 N HN 0.181 nan 8.380 nan 0.000 0.433 124 L N 0.066 121.324 121.223 0.057 0.000 2.769 124 L HA 0.185 4.074 4.340 -0.752 0.000 0.240 124 L C -0.307 176.529 176.870 -0.056 0.000 1.163 124 L CA -0.102 54.729 54.840 -0.015 0.000 0.962 124 L CB 0.266 42.293 42.059 -0.053 0.000 1.258 124 L HN 0.011 nan 8.230 nan 0.000 0.513 125 D N 0.286 120.677 120.400 -0.015 0.000 3.068 125 D HA -0.167 4.021 4.640 -0.752 0.000 0.218 125 D C 0.202 176.486 176.300 -0.027 0.000 1.145 125 D CA 0.805 54.795 54.000 -0.016 0.000 0.896 125 D CB -1.225 39.557 40.800 -0.028 0.000 1.105 125 D HN 0.294 nan 8.370 nan 0.000 0.423 126 I N 1.663 122.213 120.570 -0.032 0.000 2.436 126 I HA -0.046 3.673 4.170 -0.752 0.000 0.289 126 I C 1.186 177.339 176.117 0.059 0.000 1.083 126 I CA 0.046 61.338 61.300 -0.014 0.000 1.372 126 I CB 0.482 38.453 38.000 -0.048 0.000 1.408 126 I HN -0.214 nan 8.210 nan 0.000 0.516 127 Q N 8.900 128.770 119.800 0.117 0.000 2.340 127 Q HA 0.162 4.050 4.340 -0.752 0.000 0.249 127 Q C -1.421 174.672 176.000 0.155 0.000 0.957 127 Q CA -1.746 54.144 55.803 0.144 0.000 0.882 127 Q CB 0.530 29.386 28.738 0.195 0.000 1.235 127 Q HN 0.391 nan 8.270 nan 0.000 0.439 128 P HA -0.140 nan 4.420 nan 0.000 0.219 128 P C 1.193 178.513 177.300 0.033 0.000 1.146 128 P CA 1.292 64.424 63.100 0.053 0.000 0.808 128 P CB 0.177 31.893 31.700 0.027 0.000 0.779 129 T N -2.072 112.500 114.554 0.029 0.000 2.962 129 T HA -0.056 3.843 4.350 -0.752 0.000 0.270 129 T C 0.896 175.452 174.700 -0.241 0.000 1.088 129 T CA 0.851 62.890 62.100 -0.102 0.000 1.127 129 T CB -0.676 68.124 68.868 -0.113 0.000 0.883 129 T HN -0.027 nan 8.240 nan 0.000 0.493 130 F N 1.080 121.069 119.950 0.065 0.000 2.653 130 F HA 0.409 4.493 4.527 -0.740 0.000 0.304 130 F C 1.036 176.944 175.800 0.180 0.000 1.092 130 F CA -0.678 57.394 58.000 0.121 0.000 1.279 130 F CB 0.168 39.245 39.000 0.128 0.000 1.044 130 F HN 0.011 nan 8.300 nan 0.000 0.564 131 Q N 1.811 121.714 119.800 0.173 0.000 2.304 131 Q HA -0.081 3.808 4.340 -0.752 0.000 0.301 131 Q C 0.134 176.029 176.000 -0.176 0.000 1.063 131 Q CA 0.541 56.346 55.803 0.003 0.000 0.947 131 Q CB 0.304 29.009 28.738 -0.056 0.000 1.201 131 Q HN 0.222 nan 8.270 nan 0.000 0.389 132 N N 1.725 120.057 118.700 -0.614 0.000 2.342 132 N HA 0.034 4.322 4.740 -0.752 0.000 0.293 132 N C -0.069 175.073 175.510 -0.613 0.000 1.026 132 N CA -0.256 52.361 53.050 -0.722 0.000 0.857 132 N CB 1.386 39.065 38.487 -1.348 0.000 1.256 132 N HN 0.512 nan 8.380 nan 0.000 0.484 133 E N 1.136 121.128 120.200 -0.347 0.000 2.274 133 E HA -0.070 3.828 4.350 -0.752 0.000 0.194 133 E C 1.300 177.780 176.600 -0.199 0.000 0.996 133 E CA 0.702 56.964 56.400 -0.230 0.000 0.840 133 E CB 0.136 29.752 29.700 -0.140 0.000 0.772 133 E HN 0.714 nan 8.360 nan 0.000 0.491 134 S N -0.425 115.140 115.700 -0.226 0.000 2.603 134 S HA 0.013 4.032 4.470 -0.752 0.000 0.220 134 S C 0.780 175.300 174.600 -0.134 0.000 0.967 134 S CA 0.379 58.494 58.200 -0.141 0.000 0.920 134 S CB -0.043 63.100 63.200 -0.094 0.000 0.773 134 S HN -0.001 nan 8.310 nan 0.000 0.529 135 S N 1.282 116.798 115.700 -0.307 0.000 3.614 135 S HA -0.144 3.875 4.470 -0.752 0.000 0.360 135 S C 0.014 174.721 174.600 0.178 0.000 1.023 135 S CA 0.735 58.817 58.200 -0.196 0.000 1.114 135 S CB -2.596 60.733 63.200 0.215 0.000 0.907 135 S HN 0.817 nan 8.310 nan 0.000 0.470 136 W N -2.725 118.620 121.300 0.075 0.000 5.770 136 W HA -0.284 3.938 4.660 -0.730 0.000 0.389 136 W C 1.073 177.627 176.519 0.057 0.000 1.469 136 W CA 0.356 57.737 57.345 0.062 0.000 0.975 136 W CB -2.266 27.231 29.460 0.061 0.000 2.622 136 W HN 0.536 nan 8.180 nan 0.000 1.500 137 L N 0.989 122.309 121.223 0.161 0.000 2.013 137 L HA -0.190 3.699 4.340 -0.752 0.000 0.212 137 L C 2.440 179.377 176.870 0.112 0.000 1.073 137 L CA 2.284 57.195 54.840 0.119 0.000 0.753 137 L CB -0.872 41.224 42.059 0.062 0.000 0.890 137 L HN 0.345 nan 8.230 nan 0.000 0.432 138 L N -1.055 120.232 121.223 0.105 0.000 2.079 138 L HA -0.226 3.663 4.340 -0.752 0.000 0.210 138 L C 2.482 179.413 176.870 0.103 0.000 1.081 138 L CA 1.578 56.473 54.840 0.092 0.000 0.752 138 L CB -0.592 41.517 42.059 0.083 0.000 0.896 138 L HN 0.464 nan 8.230 nan 0.000 0.433 139 A N -0.695 122.206 122.820 0.136 0.000 1.902 139 A HA -0.259 3.609 4.320 -0.752 0.000 0.217 139 A C 2.046 179.686 177.584 0.093 0.000 1.181 139 A CA 1.461 53.566 52.037 0.113 0.000 0.623 139 A CB -0.454 18.621 19.000 0.124 0.000 0.818 139 A HN 0.546 nan 8.150 nan 0.000 0.443 140 Q N -0.419 119.447 119.800 0.109 0.000 2.077 140 Q HA -0.219 3.670 4.340 -0.752 0.000 0.206 140 Q C 1.992 178.036 176.000 0.073 0.000 0.989 140 Q CA 1.653 57.505 55.803 0.082 0.000 0.853 140 Q CB -0.217 28.572 28.738 0.085 0.000 0.907 140 Q HN 0.413 nan 8.270 nan 0.000 0.418 141 K N 0.556 121.002 120.400 0.076 0.000 2.097 141 K HA -0.102 3.767 4.320 -0.752 0.000 0.205 141 K C 1.901 178.548 176.600 0.079 0.000 1.050 141 K CA 0.899 57.228 56.287 0.071 0.000 0.938 141 K CB -0.143 32.395 32.500 0.064 0.000 0.718 141 K HN 0.205 nan 8.250 nan 0.000 0.442 142 E N 1.184 121.431 120.200 0.080 0.000 2.077 142 E HA -0.127 3.772 4.350 -0.752 0.000 0.193 142 E C 2.134 178.790 176.600 0.094 0.000 0.989 142 E CA 0.542 56.992 56.400 0.083 0.000 0.800 142 E CB -0.300 29.442 29.700 0.069 0.000 0.746 142 E HN 0.221 nan 8.360 nan 0.000 0.452 143 L N 0.740 122.015 121.223 0.086 0.000 2.017 143 L HA -0.245 3.643 4.340 -0.752 0.000 0.208 143 L C 2.452 179.387 176.870 0.109 0.000 1.073 143 L CA 1.450 56.346 54.840 0.094 0.000 0.745 143 L CB -0.257 41.847 42.059 0.074 0.000 0.894 143 L HN 0.195 nan 8.230 nan 0.000 0.432 144 Q N -0.368 119.490 119.800 0.097 0.000 2.297 144 Q HA -0.247 3.642 4.340 -0.752 0.000 0.208 144 Q C 1.844 177.907 176.000 0.105 0.000 0.981 144 Q CA 1.320 57.181 55.803 0.097 0.000 0.876 144 Q CB 0.008 28.793 28.738 0.078 0.000 0.921 144 Q HN 0.463 nan 8.270 nan 0.000 0.446 145 K N 0.440 120.916 120.400 0.127 0.000 2.515 145 K HA -0.077 3.791 4.320 -0.752 0.000 0.196 145 K C 1.759 178.494 176.600 0.225 0.000 1.038 145 K CA 0.367 56.752 56.287 0.164 0.000 0.967 145 K CB -0.069 32.579 32.500 0.247 0.000 0.780 145 K HN 0.275 nan 8.250 nan 0.000 0.483 146 I N 1.540 122.230 120.570 0.200 0.000 2.248 146 I HA -0.329 3.390 4.170 -0.752 0.000 0.248 146 I C 0.936 177.168 176.117 0.190 0.000 1.107 146 I CA 1.470 62.906 61.300 0.226 0.000 1.373 146 I CB 0.068 38.190 38.000 0.204 0.000 1.055 146 I HN 0.176 nan 8.210 nan 0.000 0.418 147 N N -0.113 118.651 118.700 0.107 0.000 2.383 147 N HA 0.085 4.373 4.740 -0.752 0.000 0.192 147 N C 1.242 176.692 175.510 -0.100 0.000 1.141 147 N CA 0.422 53.478 53.050 0.010 0.000 0.851 147 N CB 0.065 38.568 38.487 0.026 0.000 0.976 147 N HN 0.394 nan 8.380 nan 0.000 0.465 148 M N -1.030 118.492 119.600 -0.129 0.000 2.541 148 M HA 0.068 4.097 4.480 -0.752 0.000 0.252 148 M C -0.531 175.432 176.300 -0.561 0.000 1.125 148 M CA 0.679 55.753 55.300 -0.377 0.000 1.091 148 M CB 0.207 32.492 32.600 -0.526 0.000 1.420 148 M HN -0.023 nan 8.290 nan 0.000 0.486 149 Y N -0.783 119.452 120.300 -0.108 0.000 2.468 149 Y HA 0.319 4.418 4.550 -0.750 0.000 0.342 149 Y C 0.901 176.678 175.900 -0.205 0.000 1.021 149 Y CA -0.889 57.142 58.100 -0.114 0.000 1.079 149 Y CB 1.208 39.652 38.460 -0.027 0.000 1.226 149 Y HN -0.194 nan 8.280 nan 0.000 0.460 150 K N 1.322 121.672 120.400 -0.083 0.000 2.313 150 K HA 0.349 4.218 4.320 -0.752 0.000 0.197 150 K C 0.384 177.099 176.600 0.192 0.000 1.061 150 K CA 0.258 56.388 56.287 -0.262 0.000 0.980 150 K CB 0.448 32.651 32.500 -0.496 0.000 0.888 150 K HN 0.671 nan 8.250 nan 0.000 0.502 151 A N 2.246 125.188 122.820 0.204 0.000 2.440 151 A HA 0.175 4.044 4.320 -0.752 0.000 0.251 151 A C -1.961 175.795 177.584 0.286 0.000 1.089 151 A CA -1.198 50.985 52.037 0.243 0.000 0.779 151 A CB 0.176 19.256 19.000 0.132 0.000 1.022 151 A HN -0.045 nan 8.150 nan 0.000 0.492 152 P HA -0.206 nan 4.420 nan 0.000 0.216 152 P C 1.696 179.048 177.300 0.086 0.000 1.153 152 P CA 1.394 64.589 63.100 0.158 0.000 0.858 152 P CB 0.046 31.729 31.700 -0.029 0.000 0.789 153 R N 0.022 120.542 120.500 0.034 0.000 2.083 153 R HA -0.161 3.727 4.340 -0.752 0.000 0.237 153 R C 1.505 177.783 176.300 -0.037 0.000 1.137 153 R CA 1.994 58.084 56.100 -0.016 0.000 0.951 153 R CB -0.673 29.604 30.300 -0.038 0.000 0.851 153 R HN 0.095 nan 8.270 nan 0.000 0.434 154 D N 0.168 120.536 120.400 -0.052 0.000 2.183 154 D HA -0.090 4.099 4.640 -0.752 0.000 0.203 154 D C 1.680 177.868 176.300 -0.187 0.000 0.969 154 D CA 1.021 54.888 54.000 -0.223 0.000 0.842 154 D CB 0.022 40.633 40.800 -0.316 0.000 0.957 154 D HN 0.304 nan 8.370 nan 0.000 0.484 155 K N 0.442 120.868 120.400 0.043 0.000 2.057 155 K HA -0.026 3.843 4.320 -0.752 0.000 0.206 155 K C 2.191 178.863 176.600 0.121 0.000 1.050 155 K CA 0.357 56.733 56.287 0.147 0.000 0.935 155 K CB -0.072 32.604 32.500 0.293 0.000 0.715 155 K HN 0.110 nan 8.250 nan 0.000 0.439 156 L N 1.199 122.476 121.223 0.090 0.000 2.046 156 L HA -0.172 3.717 4.340 -0.752 0.000 0.208 156 L C 2.148 179.050 176.870 0.053 0.000 1.077 156 L CA 1.149 56.036 54.840 0.080 0.000 0.747 156 L CB -0.195 41.863 42.059 -0.001 0.000 0.896 156 L HN 0.017 nan 8.230 nan 0.000 0.432 157 V N -0.447 119.460 119.914 -0.012 0.000 2.380 157 V HA -0.383 3.286 4.120 -0.752 0.000 0.251 157 V C 2.662 178.744 176.094 -0.020 0.000 1.063 157 V CA 1.996 64.272 62.300 -0.040 0.000 1.055 157 V CB -0.737 31.018 31.823 -0.113 0.000 0.657 157 V HN 0.601 nan 8.190 nan 0.000 0.455 158 C N -0.310 118.984 119.300 -0.010 0.000 2.432 158 C HA -0.126 3.883 4.460 -0.752 0.000 0.277 158 C C 2.546 177.581 174.990 0.075 0.000 1.249 158 C CA 0.905 59.949 59.018 0.043 0.000 1.725 158 C CB -0.949 26.849 27.740 0.097 0.000 2.028 158 C HN 0.528 nan 8.230 nan 0.000 0.477 159 I N 0.794 121.429 120.570 0.108 0.000 2.163 159 I HA -0.241 3.477 4.170 -0.752 0.000 0.243 159 I C 2.427 178.605 176.117 0.103 0.000 1.085 159 I CA 1.666 63.047 61.300 0.134 0.000 1.347 159 I CB -0.458 37.671 38.000 0.214 0.000 1.044 159 I HN 0.336 nan 8.210 nan 0.000 0.408 160 L N 0.266 121.540 121.223 0.086 0.000 2.046 160 L HA -0.210 3.679 4.340 -0.752 0.000 0.208 160 L C 2.306 179.163 176.870 -0.021 0.000 1.077 160 L CA 1.180 56.042 54.840 0.036 0.000 0.747 160 L CB -0.822 41.267 42.059 0.050 0.000 0.896 160 L HN 0.317 nan 8.230 nan 0.000 0.432 161 N N -0.258 118.443 118.700 0.003 0.000 2.084 161 N HA -0.211 4.078 4.740 -0.752 0.000 0.190 161 N C 1.953 177.471 175.510 0.013 0.000 1.030 161 N CA 1.574 54.626 53.050 0.003 0.000 0.849 161 N CB -0.939 37.557 38.487 0.015 0.000 1.012 161 N HN 0.375 nan 8.380 nan 0.000 0.423 162 C N 0.679 119.999 119.300 0.033 0.000 2.385 162 C HA -0.202 3.807 4.460 -0.752 0.000 0.275 162 C C 2.979 177.986 174.990 0.028 0.000 1.207 162 C CA 0.927 59.969 59.018 0.040 0.000 1.760 162 C CB -1.302 26.468 27.740 0.050 0.000 2.051 162 C HN 0.565 nan 8.230 nan 0.000 0.467 163 C N 0.383 119.687 119.300 0.007 0.000 2.446 163 C HA -0.048 3.960 4.460 -0.752 0.000 0.277 163 C C 2.663 177.590 174.990 -0.105 0.000 1.275 163 C CA 1.424 60.440 59.018 -0.003 0.000 1.727 163 C CB -1.283 26.283 27.740 -0.290 0.000 2.010 163 C HN 0.683 nan 8.230 nan 0.000 0.486 164 K N 0.627 120.933 120.400 -0.156 0.000 2.026 164 K HA -0.108 3.760 4.320 -0.752 0.000 0.208 164 K C 1.905 178.508 176.600 0.005 0.000 1.048 164 K CA 1.217 57.442 56.287 -0.103 0.000 0.929 164 K CB -0.385 32.070 32.500 -0.076 0.000 0.713 164 K HN 0.302 nan 8.250 nan 0.000 0.439 165 V N 1.892 121.826 119.914 0.034 0.000 2.287 165 V HA -0.288 3.381 4.120 -0.752 0.000 0.248 165 V C 2.184 178.355 176.094 0.130 0.000 1.053 165 V CA 1.801 64.150 62.300 0.081 0.000 1.027 165 V CB -0.447 31.427 31.823 0.085 0.000 0.646 165 V HN 0.288 nan 8.190 nan 0.000 0.447 166 I N 0.226 120.864 120.570 0.114 0.000 2.127 166 I HA -0.275 3.444 4.170 -0.752 0.000 0.241 166 I C 2.462 178.686 176.117 0.178 0.000 1.075 166 I CA 1.745 63.103 61.300 0.096 0.000 1.334 166 I CB -0.579 37.365 38.000 -0.092 0.000 1.040 166 I HN 0.356 nan 8.210 nan 0.000 0.405 167 N N 1.021 119.847 118.700 0.210 0.000 2.149 167 N HA -0.161 4.127 4.740 -0.752 0.000 0.188 167 N C 1.545 177.149 175.510 0.157 0.000 1.019 167 N CA 1.238 54.404 53.050 0.193 0.000 0.857 167 N CB -0.489 38.047 38.487 0.080 0.000 0.997 167 N HN 0.356 nan 8.380 nan 0.000 0.426 168 N N 0.693 119.469 118.700 0.126 0.000 2.188 168 N HA -0.028 4.260 4.740 -0.752 0.000 0.184 168 N C 1.843 177.446 175.510 0.154 0.000 1.018 168 N CA 0.479 53.600 53.050 0.118 0.000 0.858 168 N CB -0.314 38.224 38.487 0.086 0.000 0.989 168 N HN 0.299 nan 8.380 nan 0.000 0.426 169 L N 0.385 121.732 121.223 0.206 0.000 2.156 169 L HA -0.016 3.873 4.340 -0.752 0.000 0.208 169 L C 2.152 179.212 176.870 0.317 0.000 1.095 169 L CA 0.533 55.525 54.840 0.253 0.000 0.770 169 L CB -0.357 41.919 42.059 0.363 0.000 0.914 169 L HN 0.093 nan 8.230 nan 0.000 0.439 170 L N -0.590 120.846 121.223 0.354 0.000 2.056 170 L HA -0.233 3.656 4.340 -0.752 0.000 0.207 170 L C 2.568 179.675 176.870 0.395 0.000 1.078 170 L CA 1.031 56.132 54.840 0.434 0.000 0.749 170 L CB -0.409 41.838 42.059 0.313 0.000 0.901 170 L HN 0.293 nan 8.230 nan 0.000 0.433 171 L N 0.076 121.456 121.223 0.262 0.000 2.042 171 L HA -0.259 3.629 4.340 -0.752 0.000 0.210 171 L C 2.313 179.264 176.870 0.136 0.000 1.076 171 L CA 1.668 56.624 54.840 0.192 0.000 0.749 171 L CB -0.471 41.668 42.059 0.134 0.000 0.893 171 L HN 0.425 nan 8.230 nan 0.000 0.432 172 N N 0.239 119.010 118.700 0.119 0.000 2.120 172 N HA -0.139 4.150 4.740 -0.752 0.000 0.188 172 N C 1.788 177.313 175.510 0.025 0.000 1.024 172 N CA 1.510 54.599 53.050 0.065 0.000 0.852 172 N CB -0.291 38.232 38.487 0.060 0.000 1.003 172 N HN 0.381 nan 8.380 nan 0.000 0.424 173 A N 0.523 123.367 122.820 0.040 0.000 1.902 173 A HA -0.134 3.735 4.320 -0.752 0.000 0.217 173 A C 2.376 179.812 177.584 -0.247 0.000 1.181 173 A CA 2.074 54.060 52.037 -0.085 0.000 0.623 173 A CB -0.844 18.136 19.000 -0.033 0.000 0.818 173 A HN 0.455 nan 8.150 nan 0.000 0.443 174 S N -0.227 115.356 115.700 -0.195 0.000 2.423 174 S HA -0.061 3.957 4.470 -0.752 0.000 0.231 174 S C 1.870 176.424 174.600 -0.077 0.000 1.014 174 S CA 1.186 59.267 58.200 -0.198 0.000 0.965 174 S CB -0.667 62.590 63.200 0.094 0.000 0.785 174 S HN 0.462 nan 8.310 nan 0.000 0.495 175 I N 2.085 122.639 120.570 -0.026 0.000 2.179 175 I HA -0.130 3.589 4.170 -0.752 0.000 0.242 175 I C 3.091 179.185 176.117 -0.039 0.000 1.088 175 I CA 1.268 62.559 61.300 -0.014 0.000 1.357 175 I CB -0.612 37.392 38.000 0.007 0.000 1.051 175 I HN 0.452 nan 8.210 nan 0.000 0.409 176 A N 0.266 123.052 122.820 -0.057 0.000 1.930 176 A HA -0.181 3.688 4.320 -0.752 0.000 0.217 176 A C 2.316 179.852 177.584 -0.081 0.000 1.175 176 A CA 1.954 53.954 52.037 -0.062 0.000 0.627 176 A CB -0.647 18.314 19.000 -0.064 0.000 0.815 176 A HN 0.513 nan 8.150 nan 0.000 0.443 177 S N -1.020 114.604 115.700 -0.127 0.000 2.605 177 S HA 0.067 4.086 4.470 -0.752 0.000 0.217 177 S C 0.592 175.133 174.600 -0.099 0.000 0.958 177 S CA 0.280 58.400 58.200 -0.134 0.000 0.919 177 S CB -0.509 62.557 63.200 -0.222 0.000 0.780 177 S HN 0.504 nan 8.310 nan 0.000 0.507 178 N N 1.592 120.248 118.700 -0.073 0.000 2.667 178 N HA -0.150 4.138 4.740 -0.752 0.000 0.263 178 N C -0.739 174.755 175.510 -0.027 0.000 1.038 178 N CA 0.994 54.021 53.050 -0.039 0.000 0.749 178 N CB -0.896 37.576 38.487 -0.025 0.000 0.892 178 N HN 0.788 nan 8.380 nan 0.000 0.546 179 E N -0.407 119.778 120.200 -0.026 0.000 2.431 179 E HA 0.363 4.261 4.350 -0.752 0.000 0.268 179 E C -0.463 176.184 176.600 0.078 0.000 0.953 179 E CA -0.884 55.530 56.400 0.023 0.000 0.810 179 E CB 0.624 30.331 29.700 0.013 0.000 1.369 179 E HN 0.179 nan 8.360 nan 0.000 0.440 180 N N 0.777 119.550 118.700 0.122 0.000 2.407 180 N HA 0.072 4.361 4.740 -0.752 0.000 0.250 180 N C -0.825 174.804 175.510 0.199 0.000 1.236 180 N CA 0.199 53.328 53.050 0.133 0.000 0.879 180 N CB 0.513 39.069 38.487 0.115 0.000 1.088 180 N HN 0.540 nan 8.380 nan 0.000 0.450 181 A N 4.228 127.135 122.820 0.146 0.000 2.584 181 A HA 0.107 3.975 4.320 -0.752 0.000 0.239 181 A C -1.767 175.912 177.584 0.158 0.000 1.043 181 A CA -0.722 51.410 52.037 0.158 0.000 0.756 181 A CB -0.560 18.499 19.000 0.099 0.000 0.963 181 A HN 0.517 nan 8.150 nan 0.000 0.511 182 P HA 0.165 nan 4.420 nan 0.000 0.265 182 P C 0.461 177.772 177.300 0.019 0.000 1.193 182 P CA 0.605 63.717 63.100 0.019 0.000 0.765 182 P CB 0.710 32.419 31.700 0.015 0.000 0.823 183 G N 1.185 109.972 108.800 -0.022 0.000 2.795 183 G HA2 0.440 3.949 3.960 -0.752 0.000 0.267 183 G HA3 0.440 3.949 3.960 -0.752 0.000 0.267 183 G C 1.078 176.007 174.900 0.048 0.000 1.362 183 G CA -0.119 44.988 45.100 0.011 0.000 1.048 183 G HN 0.404 nan 8.290 nan 0.000 0.547 184 A N -0.182 122.684 122.820 0.076 0.000 1.948 184 A HA -0.164 3.704 4.320 -0.752 0.000 0.220 184 A C 2.192 179.809 177.584 0.055 0.000 1.177 184 A CA 2.220 54.335 52.037 0.131 0.000 0.636 184 A CB -0.633 18.441 19.000 0.124 0.000 0.815 184 A HN 0.515 nan 8.150 nan 0.000 0.449 185 N N -0.171 118.522 118.700 -0.012 0.000 2.205 185 N HA -0.137 4.152 4.740 -0.752 0.000 0.186 185 N C 1.542 176.973 175.510 -0.131 0.000 1.015 185 N CA 1.766 54.778 53.050 -0.064 0.000 0.862 185 N CB -0.294 38.156 38.487 -0.062 0.000 0.986 185 N HN 0.634 nan 8.380 nan 0.000 0.429 186 E N -0.515 119.574 120.200 -0.186 0.000 2.102 186 E HA 0.076 3.974 4.350 -0.752 0.000 0.190 186 E C 1.535 178.000 176.600 -0.225 0.000 0.971 186 E CA 0.178 56.373 56.400 -0.342 0.000 0.821 186 E CB -0.360 28.945 29.700 -0.658 0.000 0.777 186 E HN 0.283 nan 8.360 nan 0.000 0.460 187 F N 0.734 120.564 119.950 -0.199 0.000 2.084 187 F HA -0.122 3.915 4.527 -0.817 0.000 0.296 187 F C 1.951 177.656 175.800 -0.157 0.000 1.111 187 F CA 0.913 58.831 58.000 -0.138 0.000 1.224 187 F CB -0.262 38.746 39.000 0.014 0.000 0.991 187 F HN 0.069 nan 8.300 nan 0.000 0.471 188 L N 1.240 122.422 121.223 -0.068 0.000 1.994 188 L HA -0.055 3.834 4.340 -0.752 0.000 0.208 188 L C -0.844 175.819 176.870 -0.345 0.000 1.071 188 L CA 2.134 56.864 54.840 -0.184 0.000 0.745 188 L CB -1.968 40.055 42.059 -0.061 0.000 0.892 188 L HN -0.009 nan 8.230 nan 0.000 0.431 189 P HA -0.134 nan 4.420 nan 0.000 0.216 189 P C 2.062 179.142 177.300 -0.366 0.000 1.150 189 P CA 1.404 64.304 63.100 -0.332 0.000 0.837 189 P CB -0.031 31.510 31.700 -0.264 0.000 0.786 190 V N -0.585 119.023 119.914 -0.510 0.000 2.427 190 V HA -0.201 3.467 4.120 -0.752 0.000 0.248 190 V C 2.367 178.081 176.094 -0.632 0.000 1.051 190 V CA 1.406 63.265 62.300 -0.736 0.000 1.048 190 V CB -1.204 29.993 31.823 -1.044 0.000 0.666 190 V HN 0.059 nan 8.190 nan 0.000 0.456 191 L N -0.019 120.791 121.223 -0.688 0.000 2.046 191 L HA -0.137 3.752 4.340 -0.752 0.000 0.208 191 L C 2.145 178.844 176.870 -0.284 0.000 1.077 191 L CA 1.869 56.391 54.840 -0.531 0.000 0.747 191 L CB -0.479 41.225 42.059 -0.590 0.000 0.896 191 L HN 0.219 nan 8.230 nan 0.000 0.432 192 I N -1.841 118.574 120.570 -0.258 0.000 2.142 192 I HA -0.356 3.362 4.170 -0.752 0.000 0.240 192 I C 2.369 178.440 176.117 -0.076 0.000 1.078 192 I CA 1.770 62.980 61.300 -0.149 0.000 1.343 192 I CB -0.553 37.318 38.000 -0.216 0.000 1.046 192 I HN 0.307 nan 8.210 nan 0.000 0.405 193 Y N 1.298 121.472 120.300 -0.209 0.000 2.081 193 Y HA -0.301 3.794 4.550 -0.758 0.000 0.280 193 Y C 2.519 178.363 175.900 -0.093 0.000 1.163 193 Y CA 1.966 59.986 58.100 -0.133 0.000 1.135 193 Y CB -0.446 37.924 38.460 -0.151 0.000 0.970 193 Y HN -0.126 nan 8.280 nan 0.000 0.498 194 V N -0.510 119.398 119.914 -0.009 0.000 2.332 194 V HA -0.367 3.302 4.120 -0.752 0.000 0.248 194 V C 2.264 178.316 176.094 -0.071 0.000 1.055 194 V CA 2.493 64.779 62.300 -0.023 0.000 1.038 194 V CB -1.120 30.668 31.823 -0.058 0.000 0.651 194 V HN 0.512 nan 8.190 nan 0.000 0.450 195 T N 0.069 114.574 114.554 -0.080 0.000 2.746 195 T HA -0.109 3.789 4.350 -0.752 0.000 0.267 195 T C 1.823 176.480 174.700 -0.072 0.000 1.039 195 T CA 1.697 63.767 62.100 -0.051 0.000 1.142 195 T CB -0.265 68.582 68.868 -0.035 0.000 0.866 195 T HN 0.338 nan 8.240 nan 0.000 0.444 196 I N 0.610 121.109 120.570 -0.118 0.000 2.179 196 I HA -0.179 3.539 4.170 -0.752 0.000 0.242 196 I C 2.573 178.566 176.117 -0.206 0.000 1.088 196 I CA 1.112 62.315 61.300 -0.162 0.000 1.357 196 I CB -0.215 37.670 38.000 -0.191 0.000 1.051 196 I HN 0.068 nan 8.210 nan 0.000 0.409 197 K N 0.826 121.070 120.400 -0.261 0.000 2.097 197 K HA -0.050 3.818 4.320 -0.752 0.000 0.205 197 K C 2.148 178.684 176.600 -0.107 0.000 1.050 197 K CA 1.537 57.689 56.287 -0.226 0.000 0.938 197 K CB -0.513 31.822 32.500 -0.274 0.000 0.718 197 K HN 0.316 nan 8.250 nan 0.000 0.442 198 A N 1.496 124.278 122.820 -0.064 0.000 1.968 198 A HA -0.136 3.733 4.320 -0.752 0.000 0.217 198 A C 0.810 178.398 177.584 0.007 0.000 1.169 198 A CA 0.729 52.763 52.037 -0.006 0.000 0.638 198 A CB -0.571 18.442 19.000 0.022 0.000 0.812 198 A HN 0.467 nan 8.150 nan 0.000 0.446 199 N N -0.303 118.384 118.700 -0.022 0.000 2.691 199 N HA -0.110 4.179 4.740 -0.752 0.000 0.277 199 N C -2.761 172.824 175.510 0.124 0.000 1.029 199 N CA 0.750 53.798 53.050 -0.003 0.000 0.798 199 N CB -0.761 37.638 38.487 -0.147 0.000 0.922 199 N HN 0.261 nan 8.380 nan 0.000 0.562 200 P HA 0.271 nan 4.420 nan 0.000 0.276 200 P C -2.428 175.004 177.300 0.220 0.000 1.230 200 P CA -1.115 62.084 63.100 0.164 0.000 0.776 200 P CB 0.292 32.077 31.700 0.140 0.000 0.888 201 P HA -0.010 nan 4.420 nan 0.000 0.265 201 P C -0.188 177.228 177.300 0.193 0.000 1.187 201 P CA 0.496 63.702 63.100 0.176 0.000 0.766 201 P CB 0.013 31.765 31.700 0.087 0.000 0.820 202 Q N -0.283 119.623 119.800 0.177 0.000 2.451 202 Q HA -0.232 3.656 4.340 -0.752 0.000 0.305 202 Q C 0.647 176.771 176.000 0.207 0.000 1.345 202 Q CA -0.164 55.749 55.803 0.184 0.000 0.854 202 Q CB -1.698 27.186 28.738 0.245 0.000 1.162 202 Q HN 0.376 nan 8.270 nan 0.000 0.440 203 L N -0.467 120.877 121.223 0.201 0.000 2.046 203 L HA -0.179 3.710 4.340 -0.752 0.000 0.208 203 L C 2.171 179.141 176.870 0.167 0.000 1.077 203 L CA 2.778 57.729 54.840 0.185 0.000 0.747 203 L CB -0.360 41.795 42.059 0.159 0.000 0.896 203 L HN 0.550 nan 8.230 nan 0.000 0.432 204 H N -1.097 118.016 119.070 0.071 0.000 2.319 204 H HA -0.132 3.973 4.556 -0.753 0.000 0.299 204 H C 2.220 177.558 175.328 0.018 0.000 1.092 204 H CA 2.164 58.235 56.048 0.038 0.000 1.302 204 H CB -0.164 29.608 29.762 0.016 0.000 1.373 204 H HN 0.403 nan 8.280 nan 0.000 0.497 205 S N 0.050 115.703 115.700 -0.078 0.000 2.383 205 S HA -0.136 3.883 4.470 -0.752 0.000 0.227 205 S C 1.965 176.468 174.600 -0.162 0.000 1.026 205 S CA 0.883 58.892 58.200 -0.319 0.000 0.981 205 S CB -0.188 62.605 63.200 -0.678 0.000 0.818 205 S HN 0.523 nan 8.310 nan 0.000 0.472 206 N N 1.652 120.435 118.700 0.139 0.000 2.084 206 N HA -0.028 4.260 4.740 -0.752 0.000 0.190 206 N C 1.716 177.457 175.510 0.385 0.000 1.030 206 N CA 1.109 54.415 53.050 0.427 0.000 0.849 206 N CB -0.426 38.301 38.487 0.400 0.000 1.012 206 N HN 0.361 nan 8.380 nan 0.000 0.423 207 L N 0.848 122.217 121.223 0.243 0.000 2.093 207 L HA -0.088 3.801 4.340 -0.752 0.000 0.208 207 L C 2.459 179.504 176.870 0.292 0.000 1.085 207 L CA 0.671 55.687 54.840 0.294 0.000 0.755 207 L CB -0.495 41.610 42.059 0.076 0.000 0.904 207 L HN 0.131 nan 8.230 nan 0.000 0.435 208 L N -1.180 120.086 121.223 0.071 0.000 2.017 208 L HA -0.271 3.618 4.340 -0.752 0.000 0.208 208 L C 2.725 179.703 176.870 0.180 0.000 1.073 208 L CA 1.447 56.314 54.840 0.044 0.000 0.745 208 L CB -0.524 41.454 42.059 -0.135 0.000 0.894 208 L HN 0.214 nan 8.230 nan 0.000 0.432 209 Y N 0.725 121.105 120.300 0.135 0.000 2.165 209 Y HA -0.296 3.801 4.550 -0.755 0.000 0.286 209 Y C 2.322 178.415 175.900 0.322 0.000 1.155 209 Y CA 1.703 59.989 58.100 0.309 0.000 1.164 209 Y CB -0.207 38.489 38.460 0.393 0.000 0.978 209 Y HN 0.052 nan 8.280 nan 0.000 0.513 210 I N 0.083 120.807 120.570 0.256 0.000 2.179 210 I HA -0.350 3.369 4.170 -0.752 0.000 0.242 210 I C 2.646 178.684 176.117 -0.131 0.000 1.088 210 I CA 1.862 63.174 61.300 0.021 0.000 1.357 210 I CB -0.605 37.424 38.000 0.048 0.000 1.051 210 I HN 0.287 nan 8.210 nan 0.000 0.409 211 Q N 1.044 120.847 119.800 0.004 0.000 2.112 211 Q HA -0.253 3.635 4.340 -0.752 0.000 0.206 211 Q C 2.339 178.278 176.000 -0.103 0.000 0.987 211 Q CA 1.869 57.668 55.803 -0.007 0.000 0.858 211 Q CB 0.045 28.916 28.738 0.221 0.000 0.905 211 Q HN 0.427 nan 8.270 nan 0.000 0.420 212 R N -1.577 118.826 120.500 -0.163 0.000 2.093 212 R HA -0.060 3.828 4.340 -0.752 0.000 0.224 212 R C 1.353 177.279 176.300 -0.624 0.000 1.101 212 R CA 1.366 57.198 56.100 -0.448 0.000 0.979 212 R CB 0.130 30.032 30.300 -0.664 0.000 0.877 212 R HN 0.361 nan 8.270 nan 0.000 0.441 213 Y N -0.483 119.718 120.300 -0.164 0.000 2.444 213 Y HA 0.212 4.311 4.550 -0.753 0.000 0.252 213 Y C 0.614 176.498 175.900 -0.028 0.000 1.091 213 Y CA -0.834 57.180 58.100 -0.143 0.000 1.276 213 Y CB 0.401 38.652 38.460 -0.348 0.000 1.170 213 Y HN -0.178 nan 8.280 nan 0.000 0.517 214 R N 2.465 122.959 120.500 -0.009 0.000 2.585 214 R HA 0.035 3.924 4.340 -0.752 0.000 0.275 214 R C -0.218 176.105 176.300 0.038 0.000 1.018 214 R CA -0.059 56.030 56.100 -0.019 0.000 1.072 214 R CB 0.245 30.468 30.300 -0.128 0.000 0.953 214 R HN 0.111 nan 8.270 nan 0.000 0.419 215 R N 3.600 124.115 120.500 0.025 0.000 2.486 215 R HA -0.108 3.781 4.340 -0.752 0.000 0.303 215 R C 1.006 177.316 176.300 0.017 0.000 0.958 215 R CA 1.022 57.147 56.100 0.042 0.000 1.077 215 R CB 0.201 30.442 30.300 -0.098 0.000 0.921 215 R HN 0.859 nan 8.270 nan 0.000 0.406 216 E N 1.707 121.934 120.200 0.045 0.000 2.204 216 E HA -0.188 3.710 4.350 -0.752 0.000 0.195 216 E C 1.211 177.806 176.600 -0.009 0.000 0.990 216 E CA 1.547 57.949 56.400 0.003 0.000 0.821 216 E CB 0.042 29.746 29.700 0.006 0.000 0.750 216 E HN 0.603 nan 8.360 nan 0.000 0.477 217 S N 0.431 116.128 115.700 -0.005 0.000 2.481 217 S HA -0.010 4.009 4.470 -0.752 0.000 0.231 217 S C 1.626 176.215 174.600 -0.019 0.000 0.996 217 S CA 0.371 58.564 58.200 -0.012 0.000 0.942 217 S CB 0.062 63.255 63.200 -0.012 0.000 0.768 217 S HN 0.109 nan 8.310 nan 0.000 0.520 218 K N 0.380 120.762 120.400 -0.029 0.000 2.352 218 K HA 0.324 4.192 4.320 -0.752 0.000 0.194 218 K C 0.235 176.811 176.600 -0.041 0.000 1.038 218 K CA -0.054 56.211 56.287 -0.036 0.000 1.023 218 K CB -0.379 32.092 32.500 -0.048 0.000 0.840 218 K HN 0.348 nan 8.250 nan 0.000 0.519 219 L N 2.774 123.965 121.223 -0.054 0.000 2.423 219 L HA 0.113 4.001 4.340 -0.752 0.000 0.249 219 L C -0.419 176.438 176.870 -0.021 0.000 1.276 219 L CA -0.415 54.382 54.840 -0.071 0.000 1.199 219 L CB -0.321 41.655 42.059 -0.138 0.000 1.407 219 L HN -0.094 nan 8.230 nan 0.000 0.410 220 V N 0.080 119.994 119.914 0.000 0.000 3.206 220 V HA 1.038 4.707 4.120 -0.752 0.000 0.305 220 V C 0.510 176.621 176.094 0.030 0.000 1.257 220 V CA -0.187 62.123 62.300 0.016 0.000 1.057 220 V CB 0.962 32.788 31.823 0.005 0.000 1.075 220 V HN 0.732 nan 8.190 nan 0.000 0.443 221 G N 0.520 109.335 108.800 0.025 0.000 2.550 221 G HA2 -0.307 3.201 3.960 -0.752 0.000 0.277 221 G HA3 -0.307 3.201 3.960 -0.752 0.000 0.277 221 G C 0.771 175.695 174.900 0.041 0.000 1.190 221 G CA 1.142 46.253 45.100 0.019 0.000 0.971 221 G HN 1.405 nan 8.290 nan 0.000 0.559 222 E N 0.406 120.635 120.200 0.048 0.000 2.153 222 E HA -0.019 3.879 4.350 -0.752 0.000 0.194 222 E C 2.950 179.675 176.600 0.208 0.000 0.988 222 E CA 1.736 58.196 56.400 0.099 0.000 0.811 222 E CB -0.390 29.394 29.700 0.139 0.000 0.746 222 E HN 0.819 nan 8.360 nan 0.000 0.466 223 A N 1.238 124.158 122.820 0.167 0.000 1.877 223 A HA -0.135 3.734 4.320 -0.752 0.000 0.216 223 A C 2.392 180.093 177.584 0.195 0.000 1.186 223 A CA 1.826 53.972 52.037 0.181 0.000 0.620 223 A CB -0.748 18.306 19.000 0.089 0.000 0.822 223 A HN 0.385 nan 8.150 nan 0.000 0.443 224 A N -1.624 121.280 122.820 0.140 0.000 1.933 224 A HA -0.121 3.748 4.320 -0.752 0.000 0.218 224 A C 2.141 179.824 177.584 0.165 0.000 1.175 224 A CA 1.736 53.870 52.037 0.161 0.000 0.628 224 A CB -0.784 18.278 19.000 0.103 0.000 0.814 224 A HN 0.751 nan 8.150 nan 0.000 0.444 225 Y N -0.643 119.633 120.300 -0.040 0.000 2.163 225 Y HA -0.182 4.351 4.550 -0.029 0.000 0.288 225 Y C 1.913 177.673 175.900 -0.232 0.000 1.136 225 Y CA 1.928 59.901 58.100 -0.210 0.000 1.147 225 Y CB -0.486 37.721 38.460 -0.422 0.000 0.987 225 Y HN 0.284 nan 8.280 nan 0.000 0.509 226 F N -1.658 118.296 119.950 0.007 0.000 2.259 226 F HA -0.136 3.977 4.527 -0.690 0.000 0.298 226 F C 2.136 177.962 175.800 0.043 0.000 1.088 226 F CA 0.931 58.903 58.000 -0.047 0.000 1.358 226 F CB -0.654 38.375 39.000 0.047 0.000 1.040 226 F HN 0.112 nan 8.300 nan 0.000 0.505 227 F N 1.263 121.278 119.950 0.109 0.000 2.126 227 F HA -0.229 3.851 4.527 -0.743 0.000 0.299 227 F C 2.423 178.227 175.800 0.006 0.000 1.096 227 F CA 1.948 59.989 58.000 0.068 0.000 1.255 227 F CB -0.992 38.044 39.000 0.060 0.000 0.997 227 F HN -0.194 nan 8.300 nan 0.000 0.479 228 T N 0.492 115.003 114.554 -0.072 0.000 2.833 228 T HA -0.182 3.717 4.350 -0.752 0.000 0.269 228 T C 1.852 176.415 174.700 -0.228 0.000 1.054 228 T CA 1.432 63.419 62.100 -0.188 0.000 1.135 228 T CB -0.420 68.369 68.868 -0.132 0.000 0.869 228 T HN 0.379 nan 8.240 nan 0.000 0.466 229 N N 0.823 119.382 118.700 -0.236 0.000 2.084 229 N HA -0.025 4.263 4.740 -0.752 0.000 0.190 229 N C 1.962 177.435 175.510 -0.062 0.000 1.030 229 N CA 1.102 54.082 53.050 -0.117 0.000 0.849 229 N CB -0.197 38.333 38.487 0.071 0.000 1.012 229 N HN 0.326 nan 8.380 nan 0.000 0.423 230 I N 1.490 122.023 120.570 -0.063 0.000 2.315 230 I HA -0.193 3.526 4.170 -0.752 0.000 0.248 230 I C 2.051 178.066 176.117 -0.169 0.000 1.117 230 I CA 0.646 61.893 61.300 -0.089 0.000 1.404 230 I CB 0.086 38.067 38.000 -0.032 0.000 1.071 230 I HN 0.081 nan 8.210 nan 0.000 0.419 231 L N 0.134 121.167 121.223 -0.316 0.000 2.042 231 L HA -0.238 3.650 4.340 -0.752 0.000 0.210 231 L C 2.756 179.557 176.870 -0.116 0.000 1.076 231 L CA 1.772 56.454 54.840 -0.262 0.000 0.749 231 L CB -0.869 40.983 42.059 -0.344 0.000 0.893 231 L HN 0.399 nan 8.230 nan 0.000 0.432 232 S N -0.122 115.517 115.700 -0.101 0.000 2.387 232 S HA -0.097 3.922 4.470 -0.752 0.000 0.226 232 S C 2.187 176.795 174.600 0.012 0.000 1.026 232 S CA 0.667 58.845 58.200 -0.037 0.000 0.972 232 S CB -0.375 62.795 63.200 -0.051 0.000 0.814 232 S HN 0.329 nan 8.310 nan 0.000 0.477 233 A N 1.994 124.803 122.820 -0.019 0.000 1.883 233 A HA -0.143 3.725 4.320 -0.752 0.000 0.217 233 A C 2.227 179.851 177.584 0.066 0.000 1.186 233 A CA 1.704 53.746 52.037 0.008 0.000 0.624 233 A CB -1.005 17.967 19.000 -0.046 0.000 0.822 233 A HN 0.698 nan 8.150 nan 0.000 0.444 234 E N -0.299 119.919 120.200 0.029 0.000 2.058 234 E HA -0.216 3.683 4.350 -0.752 0.000 0.194 234 E C 2.274 178.912 176.600 0.064 0.000 0.997 234 E CA 1.510 57.940 56.400 0.049 0.000 0.801 234 E CB -0.205 29.519 29.700 0.039 0.000 0.746 234 E HN 0.570 nan 8.360 nan 0.000 0.450 235 S N -0.433 115.301 115.700 0.057 0.000 2.359 235 S HA -0.202 3.816 4.470 -0.752 0.000 0.224 235 S C 1.799 176.437 174.600 0.063 0.000 1.035 235 S CA 1.381 59.612 58.200 0.052 0.000 1.018 235 S CB -0.583 62.642 63.200 0.042 0.000 0.876 235 S HN 0.452 nan 8.310 nan 0.000 0.448 236 F N 1.785 121.718 119.950 -0.028 0.000 2.095 236 F HA -0.063 4.015 4.527 -0.748 0.000 0.298 236 F C 1.893 177.680 175.800 -0.023 0.000 1.104 236 F CA 1.852 59.835 58.000 -0.028 0.000 1.232 236 F CB -0.359 38.620 39.000 -0.036 0.000 0.987 236 F HN 0.246 nan 8.300 nan 0.000 0.475 237 I N -0.775 119.873 120.570 0.130 0.000 2.252 237 I HA -0.298 3.420 4.170 -0.752 0.000 0.245 237 I C 2.434 178.525 176.117 -0.044 0.000 1.102 237 I CA 1.355 62.686 61.300 0.051 0.000 1.385 237 I CB -0.780 37.271 38.000 0.084 0.000 1.064 237 I HN 0.023 nan 8.210 nan 0.000 0.414 238 S N 0.928 116.611 115.700 -0.027 0.000 2.402 238 S HA -0.147 3.871 4.470 -0.752 0.000 0.233 238 S C 1.468 176.021 174.600 -0.078 0.000 1.030 238 S CA 1.303 59.480 58.200 -0.038 0.000 1.003 238 S CB -0.312 62.873 63.200 -0.024 0.000 0.813 238 S HN 0.459 nan 8.310 nan 0.000 0.477 239 N N 0.637 119.249 118.700 -0.146 0.000 2.270 239 N HA 0.256 4.545 4.740 -0.752 0.000 0.198 239 N C -0.134 175.212 175.510 -0.274 0.000 1.117 239 N CA 0.020 52.957 53.050 -0.188 0.000 0.845 239 N CB 0.139 38.512 38.487 -0.191 0.000 0.980 239 N HN 0.393 nan 8.380 nan 0.000 0.486 240 I N 2.712 123.116 120.570 -0.276 0.000 2.662 240 I HA -0.138 3.580 4.170 -0.752 0.000 0.285 240 I C 0.221 176.229 176.117 -0.183 0.000 1.161 240 I CA 0.469 61.600 61.300 -0.283 0.000 1.415 240 I CB 0.211 38.132 38.000 -0.131 0.000 1.385 240 I HN 0.156 nan 8.210 nan 0.000 0.552 241 D N 4.827 125.008 120.400 -0.365 0.000 2.758 241 D HA 0.470 4.659 4.640 -0.752 0.000 0.279 241 D C 0.635 176.291 176.300 -1.074 0.000 1.111 241 D CA -0.420 53.173 54.000 -0.678 0.000 1.109 241 D CB 0.687 41.260 40.800 -0.378 0.000 1.428 241 D HN 0.303 nan 8.370 nan 0.000 0.586 242 A N -0.240 121.779 122.820 -1.335 0.000 1.883 242 A HA -0.233 3.636 4.320 -0.752 0.000 0.217 242 A C 1.937 179.321 177.584 -0.335 0.000 1.186 242 A CA 2.303 53.838 52.037 -0.837 0.000 0.624 242 A CB -0.906 17.870 19.000 -0.374 0.000 0.822 242 A HN 0.586 nan 8.150 nan 0.000 0.444 243 K N 0.144 120.390 120.400 -0.257 0.000 2.057 243 K HA -0.139 3.730 4.320 -0.752 0.000 0.206 243 K C 2.224 178.770 176.600 -0.090 0.000 1.050 243 K CA 1.743 57.953 56.287 -0.129 0.000 0.935 243 K CB -0.221 32.217 32.500 -0.104 0.000 0.715 243 K HN 0.603 nan 8.250 nan 0.000 0.439 244 S N 0.899 116.512 115.700 -0.145 0.000 2.474 244 S HA -0.095 3.924 4.470 -0.752 0.000 0.235 244 S C 1.535 176.191 174.600 0.093 0.000 0.997 244 S CA 0.827 58.984 58.200 -0.072 0.000 0.949 244 S CB -0.598 62.418 63.200 -0.307 0.000 0.766 244 S HN 0.511 nan 8.310 nan 0.000 0.517 245 I N -2.753 117.838 120.570 0.035 0.000 3.654 245 I HA 0.474 4.193 4.170 -0.752 0.000 0.337 245 I C -0.160 176.021 176.117 0.106 0.000 1.568 245 I CA -0.729 60.651 61.300 0.133 0.000 1.115 245 I CB -0.220 37.889 38.000 0.180 0.000 1.300 245 I HN -0.012 nan 8.210 nan 0.000 0.471 246 S N 1.852 117.588 115.700 0.061 0.000 3.447 246 S HA -0.127 3.891 4.470 -0.752 0.000 0.371 246 S C -0.110 174.532 174.600 0.071 0.000 0.951 246 S CA 0.706 58.938 58.200 0.053 0.000 1.269 246 S CB -1.449 61.787 63.200 0.061 0.000 0.919 246 S HN 0.554 nan 8.310 nan 0.000 0.516 247 L N 0.990 122.250 121.223 0.061 0.000 2.362 247 L HA 0.490 4.378 4.340 -0.752 0.000 0.271 247 L C 0.067 176.970 176.870 0.055 0.000 1.002 247 L CA -1.287 53.610 54.840 0.095 0.000 0.818 247 L CB 1.222 43.401 42.059 0.200 0.000 1.298 247 L HN 0.073 nan 8.230 nan 0.000 0.420 248 D N 1.398 121.833 120.400 0.059 0.000 2.449 248 D HA -0.035 4.153 4.640 -0.752 0.000 0.236 248 D C 0.812 177.154 176.300 0.070 0.000 1.149 248 D CA 0.139 54.166 54.000 0.045 0.000 0.878 248 D CB 0.989 41.812 40.800 0.039 0.000 1.198 248 D HN 0.521 nan 8.370 nan 0.000 0.446 249 E N 1.050 121.281 120.200 0.051 0.000 2.070 249 E HA -0.222 3.677 4.350 -0.752 0.000 0.197 249 E C 1.950 178.621 176.600 0.118 0.000 1.004 249 E CA 1.902 58.353 56.400 0.084 0.000 0.805 249 E CB -0.042 29.686 29.700 0.047 0.000 0.744 249 E HN 0.562 nan 8.360 nan 0.000 0.451 250 A N 0.649 123.507 122.820 0.063 0.000 1.898 250 A HA -0.252 3.616 4.320 -0.752 0.000 0.216 250 A C 2.104 179.699 177.584 0.019 0.000 1.181 250 A CA 1.673 53.730 52.037 0.035 0.000 0.620 250 A CB -0.511 18.499 19.000 0.016 0.000 0.819 250 A HN 0.280 nan 8.150 nan 0.000 0.442 251 E N -1.331 118.888 120.200 0.032 0.000 2.085 251 E HA -0.222 3.676 4.350 -0.752 0.000 0.194 251 E C 1.737 178.325 176.600 -0.021 0.000 0.994 251 E CA 1.429 57.831 56.400 0.004 0.000 0.801 251 E CB -0.245 29.474 29.700 0.032 0.000 0.743 251 E HN 0.608 nan 8.360 nan 0.000 0.453 252 F N 1.733 121.627 119.950 -0.093 0.000 2.075 252 F HA -0.178 3.898 4.527 -0.753 0.000 0.297 252 F C 2.283 177.986 175.800 -0.162 0.000 1.113 252 F CA 1.984 59.917 58.000 -0.112 0.000 1.218 252 F CB -0.297 38.698 39.000 -0.009 0.000 0.984 252 F HN -0.007 nan 8.300 nan 0.000 0.472 253 E N 0.926 121.057 120.200 -0.115 0.000 2.077 253 E HA -0.211 3.688 4.350 -0.752 0.000 0.193 253 E C 2.268 178.726 176.600 -0.237 0.000 0.989 253 E CA 1.380 57.662 56.400 -0.196 0.000 0.800 253 E CB -0.429 29.252 29.700 -0.032 0.000 0.746 253 E HN 0.258 nan 8.360 nan 0.000 0.452 254 K N 0.695 120.983 120.400 -0.187 0.000 2.034 254 K HA -0.240 3.629 4.320 -0.752 0.000 0.214 254 K C 1.598 178.020 176.600 -0.296 0.000 1.051 254 K CA 1.917 58.091 56.287 -0.189 0.000 0.931 254 K CB -0.550 31.867 32.500 -0.139 0.000 0.715 254 K HN 0.178 nan 8.250 nan 0.000 0.446 255 N N 0.423 118.829 118.700 -0.491 0.000 2.166 255 N HA -0.129 4.160 4.740 -0.752 0.000 0.186 255 N C 1.895 176.989 175.510 -0.693 0.000 1.019 255 N CA 1.334 53.903 53.050 -0.801 0.000 0.856 255 N CB -0.204 37.284 38.487 -1.665 0.000 0.993 255 N HN 0.281 nan 8.380 nan 0.000 0.426 256 M N 1.012 120.233 119.600 -0.632 0.000 2.175 256 M HA -0.045 3.984 4.480 -0.752 0.000 0.264 256 M C 1.750 177.939 176.300 -0.186 0.000 1.063 256 M CA 1.081 56.179 55.300 -0.337 0.000 1.119 256 M CB -0.747 31.591 32.600 -0.438 0.000 1.377 256 M HN 0.056 nan 8.290 nan 0.000 0.415 257 E N 0.252 120.338 120.200 -0.191 0.000 2.072 257 E HA -0.062 3.837 4.350 -0.752 0.000 0.191 257 E C 2.124 178.672 176.600 -0.086 0.000 0.985 257 E CA 1.159 57.491 56.400 -0.113 0.000 0.801 257 E CB -0.172 29.468 29.700 -0.100 0.000 0.750 257 E HN 0.413 nan 8.360 nan 0.000 0.452 258 S N 1.069 116.705 115.700 -0.107 0.000 2.399 258 S HA -0.100 3.919 4.470 -0.752 0.000 0.231 258 S C 2.054 176.635 174.600 -0.032 0.000 1.022 258 S CA 0.925 59.084 58.200 -0.068 0.000 0.983 258 S CB -0.096 63.055 63.200 -0.082 0.000 0.803 258 S HN 0.360 nan 8.310 nan 0.000 0.480 259 A N 2.299 125.106 122.820 -0.022 0.000 1.898 259 A HA -0.065 3.804 4.320 -0.752 0.000 0.216 259 A C 2.196 179.785 177.584 0.008 0.000 1.181 259 A CA 0.994 53.050 52.037 0.032 0.000 0.620 259 A CB -0.404 18.659 19.000 0.104 0.000 0.819 259 A HN 0.407 nan 8.150 nan 0.000 0.442 260 R N -0.356 120.139 120.500 -0.010 0.000 2.073 260 R HA -0.099 3.790 4.340 -0.752 0.000 0.234 260 R C 2.505 178.803 176.300 -0.003 0.000 1.134 260 R CA 1.248 57.344 56.100 -0.007 0.000 0.952 260 R CB -0.562 29.728 30.300 -0.016 0.000 0.850 260 R HN 0.497 nan 8.270 nan 0.000 0.433 261 A N 1.600 124.413 122.820 -0.011 0.000 1.883 261 A HA -0.148 3.720 4.320 -0.752 0.000 0.217 261 A C 1.445 179.029 177.584 0.001 0.000 1.186 261 A CA 0.956 52.988 52.037 -0.007 0.000 0.624 261 A CB -0.338 18.654 19.000 -0.014 0.000 0.822 261 A HN 0.181 nan 8.150 nan 0.000 0.444 262 R N 0.000 120.502 120.500 0.003 0.000 2.786 262 R HA 0.000 3.889 4.340 -0.752 0.000 0.208 262 R CA 0.000 56.106 56.100 0.010 0.000 0.921 262 R CB 0.000 30.308 30.300 0.014 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535