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 2e21_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNPESRVIRK VLALQNDEKI FSGERRVLIA FSGGVDSVVL TDVLLKLKNY DATA SEQUENCE FSLKEVALAH FNHMLRESAE RDEEFCKEFA KERNMKIFVG KEDVRAFAKE DATA SEQUENCE NRMSLEEAGR FLRYKFLKEI LESEGFDCIA TAHHLNDLLE TSLLFFTRGT DATA SEQUENCE GLDGLIGFLP KEEVIRRPLY YVKRSEIEEY AKFKGLRWVE DETNYEVSIP DATA SEQUENCE RNRIRHRVIP ELKRINENLE DTFLKMVKVL RAEREFLEEE AQKLYKEVKK DATA SEQUENCE GNcLDVKKLK EKPLALQRRV IRKFIGEKDY EKVELVRSLL EKGGEVNLGK DATA SEQUENCE GKVLKRKERW LcFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 N N -1.018 117.596 118.700 -0.143 0.000 2.671 2 N HA 0.742 5.483 4.740 0.002 0.000 0.303 2 N C -2.711 172.594 175.510 -0.342 0.000 1.277 2 N CA -1.595 51.253 53.050 -0.336 0.000 0.933 2 N CB 0.284 38.500 38.487 -0.452 0.000 1.190 2 N HN 0.317 nan 8.380 nan 0.000 0.600 3 P HA -0.132 nan 4.420 nan 0.000 0.218 3 P C 0.787 178.079 177.300 -0.014 0.000 1.149 3 P CA 1.180 64.107 63.100 -0.289 0.000 0.817 3 P CB 0.205 31.687 31.700 -0.364 0.000 0.785 4 E N -0.249 119.940 120.200 -0.018 0.000 2.051 4 E HA -0.123 4.228 4.350 0.002 0.000 0.189 4 E C 2.011 178.744 176.600 0.222 0.000 0.979 4 E CA 1.486 57.966 56.400 0.134 0.000 0.803 4 E CB -0.159 29.617 29.700 0.126 0.000 0.761 4 E HN 0.217 nan 8.360 nan 0.000 0.451 5 S N 0.615 116.374 115.700 0.099 0.000 2.382 5 S HA -0.142 4.329 4.470 0.002 0.000 0.228 5 S C 1.980 176.630 174.600 0.083 0.000 1.027 5 S CA 0.614 58.861 58.200 0.077 0.000 0.991 5 S CB -0.372 62.846 63.200 0.031 0.000 0.823 5 S HN 0.197 nan 8.310 nan 0.000 0.469 6 R N 0.729 121.270 120.500 0.068 0.000 2.097 6 R HA -0.072 4.269 4.340 0.002 0.000 0.236 6 R C 2.415 178.782 176.300 0.111 0.000 1.135 6 R CA 1.848 57.989 56.100 0.070 0.000 0.934 6 R CB -1.132 29.195 30.300 0.046 0.000 0.846 6 R HN 0.388 nan 8.270 nan 0.000 0.431 7 V N 1.597 121.612 119.914 0.169 0.000 2.237 7 V HA -0.253 3.868 4.120 0.002 0.000 0.245 7 V C 2.437 178.599 176.094 0.114 0.000 1.046 7 V CA 1.591 63.971 62.300 0.134 0.000 1.007 7 V CB -0.484 31.397 31.823 0.097 0.000 0.638 7 V HN 0.269 nan 8.190 nan 0.000 0.445 8 I N 0.102 120.762 120.570 0.151 0.000 2.194 8 I HA -0.249 3.922 4.170 0.002 0.000 0.246 8 I C 2.657 178.824 176.117 0.082 0.000 1.093 8 I CA 1.774 63.132 61.300 0.096 0.000 1.355 8 I CB -1.289 36.761 38.000 0.083 0.000 1.046 8 I HN 0.368 nan 8.210 nan 0.000 0.413 9 R N 1.434 121.988 120.500 0.089 0.000 2.073 9 R HA -0.176 4.165 4.340 0.002 0.000 0.234 9 R C 2.071 178.455 176.300 0.140 0.000 1.134 9 R CA 1.335 57.490 56.100 0.092 0.000 0.952 9 R CB -0.136 30.209 30.300 0.075 0.000 0.850 9 R HN 0.255 nan 8.270 nan 0.000 0.433 10 K N 0.378 120.872 120.400 0.156 0.000 2.147 10 K HA -0.068 4.253 4.320 0.002 0.000 0.205 10 K C 2.119 178.885 176.600 0.277 0.000 1.049 10 K CA 1.005 57.433 56.287 0.235 0.000 0.936 10 K CB -0.313 32.316 32.500 0.216 0.000 0.722 10 K HN 0.108 nan 8.250 nan 0.000 0.446 11 V N 1.321 121.356 119.914 0.202 0.000 2.283 11 V HA -0.219 3.902 4.120 0.002 0.000 0.243 11 V C 2.371 178.621 176.094 0.260 0.000 1.039 11 V CA 1.129 63.556 62.300 0.212 0.000 1.016 11 V CB -0.427 31.515 31.823 0.198 0.000 0.650 11 V HN 0.068 nan 8.190 nan 0.000 0.449 12 L N 0.803 122.170 121.223 0.241 0.000 1.978 12 L HA -0.243 4.098 4.340 0.002 0.000 0.218 12 L C 2.697 179.725 176.870 0.265 0.000 1.075 12 L CA 2.505 57.513 54.840 0.280 0.000 0.767 12 L CB -1.522 40.641 42.059 0.174 0.000 0.890 12 L HN 0.321 nan 8.230 nan 0.000 0.434 13 A N -1.041 121.929 122.820 0.250 0.000 1.940 13 A HA -0.277 4.044 4.320 0.002 0.000 0.221 13 A C 2.409 180.171 177.584 0.297 0.000 1.190 13 A CA 2.275 54.485 52.037 0.289 0.000 0.647 13 A CB -0.962 18.249 19.000 0.352 0.000 0.821 13 A HN 0.438 nan 8.150 nan 0.000 0.457 14 L N -1.411 119.926 121.223 0.189 0.000 2.056 14 L HA -0.224 4.117 4.340 0.002 0.000 0.207 14 L C 2.895 179.742 176.870 -0.038 0.000 1.078 14 L CA 2.027 56.802 54.840 -0.110 0.000 0.749 14 L CB -0.390 41.507 42.059 -0.270 0.000 0.901 14 L HN 0.593 nan 8.230 nan 0.000 0.433 15 Q N 0.652 120.499 119.800 0.078 0.000 2.061 15 Q HA -0.280 4.061 4.340 0.002 0.000 0.204 15 Q C 1.721 177.753 176.000 0.054 0.000 0.984 15 Q CA 2.235 58.069 55.803 0.050 0.000 0.846 15 Q CB -0.355 28.528 28.738 0.241 0.000 0.902 15 Q HN 0.377 nan 8.270 nan 0.000 0.421 16 N N -0.610 118.164 118.700 0.123 0.000 2.571 16 N HA -0.083 4.658 4.740 0.002 0.000 0.189 16 N C 0.074 175.628 175.510 0.073 0.000 1.154 16 N CA 1.170 54.283 53.050 0.104 0.000 0.907 16 N CB 0.087 38.658 38.487 0.139 0.000 0.977 16 N HN 0.257 nan 8.380 nan 0.000 0.449 17 D N -1.076 119.356 120.400 0.053 0.000 2.482 17 D HA 0.097 4.738 4.640 0.002 0.000 0.251 17 D C 0.713 176.990 176.300 -0.037 0.000 1.073 17 D CA 0.506 54.531 54.000 0.041 0.000 0.892 17 D CB 0.252 41.132 40.800 0.133 0.000 1.202 17 D HN 0.222 nan 8.370 nan 0.000 0.496 18 E N 0.479 120.617 120.200 -0.103 0.000 2.601 18 E HA 0.118 4.469 4.350 0.002 0.000 0.219 18 E C -0.327 176.176 176.600 -0.163 0.000 0.964 18 E CA -0.108 56.199 56.400 -0.156 0.000 1.050 18 E CB 1.077 30.626 29.700 -0.251 0.000 1.068 18 E HN 0.132 nan 8.360 nan 0.000 0.496 19 K N 1.232 121.551 120.400 -0.134 0.000 3.451 19 K HA -0.190 4.131 4.320 0.002 0.000 0.273 19 K C 0.921 177.368 176.600 -0.254 0.000 0.944 19 K CA 0.120 56.319 56.287 -0.146 0.000 0.734 19 K CB -1.712 30.727 32.500 -0.103 0.000 1.437 19 K HN 0.233 nan 8.250 nan 0.000 0.454 20 I N -0.574 119.775 120.570 -0.368 0.000 2.264 20 I HA -0.216 3.955 4.170 0.002 0.000 0.248 20 I C 0.884 176.420 176.117 -0.968 0.000 1.111 20 I CA 1.518 62.425 61.300 -0.655 0.000 1.382 20 I CB -0.079 37.487 38.000 -0.724 0.000 1.060 20 I HN 0.151 nan 8.210 nan 0.000 0.418 21 F N -0.072 119.670 119.950 -0.346 0.000 2.518 21 F HA 0.326 4.854 4.527 0.002 0.000 0.323 21 F C 0.160 175.839 175.800 -0.201 0.000 1.129 21 F CA -0.671 57.150 58.000 -0.300 0.000 0.920 21 F CB 1.800 40.518 39.000 -0.469 0.000 1.160 21 F HN -0.246 nan 8.300 nan 0.000 0.440 22 S N 1.125 116.848 115.700 0.039 0.000 2.564 22 S HA 0.549 5.020 4.470 0.002 0.000 0.141 22 S C 0.210 174.824 174.600 0.022 0.000 1.474 22 S CA -0.175 58.030 58.200 0.008 0.000 1.236 22 S CB 0.734 63.914 63.200 -0.032 0.000 1.481 22 S HN 1.452 nan 8.310 nan 0.000 0.397 23 G N 1.066 109.891 108.800 0.042 0.000 2.232 23 G HA2 -0.238 3.723 3.960 0.002 0.000 0.226 23 G HA3 -0.238 3.723 3.960 0.002 0.000 0.226 23 G C -0.135 174.790 174.900 0.042 0.000 0.996 23 G CA -0.072 45.046 45.100 0.029 0.000 0.626 23 G HN 0.694 nan 8.290 nan 0.000 0.509 24 E N 0.163 120.412 120.200 0.083 0.000 2.481 24 E HA 0.450 4.801 4.350 0.002 0.000 0.263 24 E C 1.434 178.071 176.600 0.062 0.000 0.992 24 E CA 0.597 57.055 56.400 0.097 0.000 0.938 24 E CB 0.378 30.205 29.700 0.211 0.000 0.933 24 E HN 0.525 nan 8.360 nan 0.000 0.453 25 R N 1.735 122.254 120.500 0.031 0.000 2.342 25 R HA 0.221 4.562 4.340 0.002 0.000 0.204 25 R C -0.058 176.239 176.300 -0.005 0.000 0.882 25 R CA 0.058 56.158 56.100 -0.000 0.000 1.041 25 R CB 0.636 30.921 30.300 -0.025 0.000 1.188 25 R HN 0.243 nan 8.270 nan 0.000 0.598 26 R N 1.162 121.670 120.500 0.013 0.000 2.473 26 R HA 0.360 4.701 4.340 0.002 0.000 0.303 26 R C -1.342 175.112 176.300 0.256 0.000 1.002 26 R CA -0.438 55.691 56.100 0.049 0.000 0.884 26 R CB 2.677 32.837 30.300 -0.233 0.000 1.173 26 R HN -0.159 nan 8.270 nan 0.000 0.464 27 V N 4.448 124.525 119.914 0.271 0.000 2.370 27 V HA 0.315 4.436 4.120 0.002 0.000 0.283 27 V C -0.386 175.804 176.094 0.160 0.000 1.023 27 V CA -0.913 61.534 62.300 0.245 0.000 0.857 27 V CB 1.544 33.492 31.823 0.209 0.000 0.985 27 V HN 0.499 nan 8.190 nan 0.000 0.443 28 L N 6.732 127.931 121.223 -0.039 0.000 2.275 28 L HA 0.584 4.925 4.340 0.002 0.000 0.288 28 L C -0.350 176.432 176.870 -0.147 0.000 1.046 28 L CA 0.254 54.871 54.840 -0.372 0.000 0.805 28 L CB 0.869 42.476 42.059 -0.753 0.000 1.193 28 L HN 0.522 nan 8.230 nan 0.000 0.426 29 I N 5.361 125.890 120.570 -0.069 0.000 2.321 29 I HA 0.370 4.541 4.170 0.002 0.000 0.291 29 I C 0.420 176.593 176.117 0.094 0.000 0.998 29 I CA -0.696 60.634 61.300 0.051 0.000 1.227 29 I CB 1.622 39.711 38.000 0.149 0.000 1.368 29 I HN 0.791 nan 8.210 nan 0.000 0.466 30 A N 7.324 130.184 122.820 0.066 0.000 2.545 30 A HA 0.165 4.486 4.320 0.002 0.000 0.297 30 A C -0.579 177.119 177.584 0.189 0.000 1.340 30 A CA 0.131 52.230 52.037 0.103 0.000 1.016 30 A CB -0.630 18.390 19.000 0.033 0.000 1.122 30 A HN 0.554 nan 8.150 nan 0.000 0.537 31 F N 3.893 123.903 119.950 0.100 0.000 2.334 31 F HA 0.330 4.858 4.527 0.002 0.000 0.367 31 F C 1.378 177.280 175.800 0.170 0.000 1.115 31 F CA -0.082 57.998 58.000 0.134 0.000 1.116 31 F CB 1.349 40.458 39.000 0.180 0.000 1.230 31 F HN 0.502 nan 8.300 nan 0.000 0.484 32 S N 3.118 118.697 115.700 -0.202 0.000 2.575 32 S HA 0.274 4.745 4.470 0.002 0.000 0.215 32 S C 1.640 176.175 174.600 -0.108 0.000 0.966 32 S CA 0.404 58.528 58.200 -0.126 0.000 0.911 32 S CB -0.195 62.937 63.200 -0.114 0.000 0.780 32 S HN 1.368 nan 8.310 nan 0.000 0.514 33 G N 0.534 108.914 108.800 -0.701 0.000 2.284 33 G HA2 -0.189 3.772 3.960 0.002 0.000 0.247 33 G HA3 -0.189 3.772 3.960 0.002 0.000 0.247 33 G C 0.660 175.433 174.900 -0.211 0.000 1.012 33 G CA 0.036 44.865 45.100 -0.453 0.000 0.618 33 G HN 1.162 nan 8.290 nan 0.000 0.521 34 G N -0.289 108.383 108.800 -0.213 0.000 2.716 34 G HA2 0.472 4.433 3.960 0.002 0.000 0.251 34 G HA3 0.472 4.433 3.960 0.002 0.000 0.251 34 G C 1.439 176.232 174.900 -0.178 0.000 1.224 34 G CA 0.773 45.812 45.100 -0.102 0.000 0.891 34 G HN 0.990 nan 8.290 nan 0.000 0.561 35 V N 0.739 120.450 119.914 -0.338 0.000 2.231 35 V HA -0.246 3.875 4.120 0.002 0.000 0.250 35 V C 2.480 178.366 176.094 -0.348 0.000 1.058 35 V CA 2.487 64.393 62.300 -0.655 0.000 1.022 35 V CB -0.773 30.467 31.823 -0.971 0.000 0.640 35 V HN 0.657 nan 8.190 nan 0.000 0.445 36 D N 1.288 121.538 120.400 -0.251 0.000 2.120 36 D HA -0.182 4.459 4.640 0.002 0.000 0.191 36 D C 2.453 178.693 176.300 -0.100 0.000 0.994 36 D CA 2.356 56.274 54.000 -0.136 0.000 0.838 36 D CB -0.852 39.941 40.800 -0.012 0.000 0.976 36 D HN 0.632 nan 8.370 nan 0.000 0.447 37 S N 0.318 115.936 115.700 -0.137 0.000 2.440 37 S HA -0.143 4.328 4.470 0.002 0.000 0.240 37 S C 2.204 176.811 174.600 0.011 0.000 1.014 37 S CA 1.032 59.165 58.200 -0.111 0.000 0.980 37 S CB -0.689 62.307 63.200 -0.340 0.000 0.775 37 S HN 0.118 nan 8.310 nan 0.000 0.499 38 V N 1.240 121.100 119.914 -0.090 0.000 2.302 38 V HA -0.086 4.035 4.120 0.002 0.000 0.243 38 V C 2.641 178.846 176.094 0.185 0.000 1.036 38 V CA 1.474 63.807 62.300 0.054 0.000 1.020 38 V CB -0.653 31.161 31.823 -0.014 0.000 0.657 38 V HN 0.458 nan 8.190 nan 0.000 0.453 39 V N 0.113 120.066 119.914 0.064 0.000 2.287 39 V HA -0.269 3.852 4.120 0.002 0.000 0.248 39 V C 2.457 178.544 176.094 -0.012 0.000 1.053 39 V CA 2.188 64.491 62.300 0.005 0.000 1.027 39 V CB -0.750 30.969 31.823 -0.174 0.000 0.646 39 V HN 0.540 nan 8.190 nan 0.000 0.447 40 L N 0.391 121.626 121.223 0.020 0.000 2.021 40 L HA -0.233 4.108 4.340 0.002 0.000 0.215 40 L C 2.382 179.344 176.870 0.153 0.000 1.074 40 L CA 2.780 57.663 54.840 0.073 0.000 0.760 40 L CB -1.205 40.914 42.059 0.100 0.000 0.889 40 L HN 0.379 nan 8.230 nan 0.000 0.433 41 T N -1.184 113.524 114.554 0.256 0.000 2.867 41 T HA -0.160 4.191 4.350 0.002 0.000 0.268 41 T C 1.471 176.328 174.700 0.263 0.000 1.057 41 T CA 1.359 63.642 62.100 0.304 0.000 1.136 41 T CB -0.344 68.820 68.868 0.493 0.000 0.874 41 T HN 0.540 nan 8.240 nan 0.000 0.466 42 D N 0.705 121.280 120.400 0.290 0.000 2.097 42 D HA -0.075 4.566 4.640 0.002 0.000 0.197 42 D C 2.099 178.510 176.300 0.185 0.000 0.984 42 D CA 0.713 54.882 54.000 0.282 0.000 0.826 42 D CB -0.198 40.852 40.800 0.415 0.000 0.973 42 D HN 0.103 nan 8.370 nan 0.000 0.460 43 V N 0.772 120.745 119.914 0.099 0.000 2.219 43 V HA -0.281 3.840 4.120 0.002 0.000 0.248 43 V C 2.676 178.800 176.094 0.050 0.000 1.053 43 V CA 1.615 63.943 62.300 0.046 0.000 1.009 43 V CB -0.732 31.077 31.823 -0.024 0.000 0.636 43 V HN 0.328 nan 8.190 nan 0.000 0.445 44 L N -0.762 120.516 121.223 0.091 0.000 1.963 44 L HA -0.269 4.072 4.340 0.002 0.000 0.220 44 L C 2.513 179.392 176.870 0.016 0.000 1.076 44 L CA 1.923 56.809 54.840 0.077 0.000 0.772 44 L CB -0.771 41.364 42.059 0.126 0.000 0.892 44 L HN 0.301 nan 8.230 nan 0.000 0.435 45 L N -0.246 121.004 121.223 0.044 0.000 2.137 45 L HA -0.308 4.033 4.340 0.002 0.000 0.213 45 L C 2.738 179.604 176.870 -0.007 0.000 1.085 45 L CA 1.553 56.402 54.840 0.016 0.000 0.760 45 L CB -0.518 41.555 42.059 0.022 0.000 0.893 45 L HN 0.354 nan 8.230 nan 0.000 0.434 46 K N 0.792 121.192 120.400 0.001 0.000 1.984 46 K HA -0.125 4.196 4.320 0.002 0.000 0.209 46 K C 1.700 178.241 176.600 -0.098 0.000 1.046 46 K CA 1.101 57.374 56.287 -0.023 0.000 0.934 46 K CB -0.055 32.454 32.500 0.015 0.000 0.717 46 K HN 0.251 nan 8.250 nan 0.000 0.438 47 L N 1.932 123.041 121.223 -0.189 0.000 2.682 47 L HA 0.016 4.357 4.340 0.002 0.000 0.240 47 L C 1.682 178.374 176.870 -0.297 0.000 1.178 47 L CA -0.295 54.320 54.840 -0.376 0.000 0.970 47 L CB -0.238 41.348 42.059 -0.788 0.000 1.179 47 L HN 0.179 nan 8.230 nan 0.000 0.435 48 K N 1.618 121.939 120.400 -0.131 0.000 2.001 48 K HA -0.260 4.061 4.320 0.002 0.000 0.223 48 K C 1.701 178.283 176.600 -0.029 0.000 1.055 48 K CA 2.236 58.484 56.287 -0.065 0.000 0.965 48 K CB -0.185 32.295 32.500 -0.033 0.000 0.730 48 K HN 0.255 nan 8.250 nan 0.000 0.449 49 N N -0.771 117.925 118.700 -0.007 0.000 2.135 49 N HA -0.156 4.585 4.740 0.002 0.000 0.186 49 N C 1.795 177.344 175.510 0.065 0.000 1.027 49 N CA 1.367 54.431 53.050 0.025 0.000 0.849 49 N CB -0.651 37.850 38.487 0.023 0.000 1.002 49 N HN 0.342 nan 8.380 nan 0.000 0.425 50 Y N 0.689 120.933 120.300 -0.093 0.000 2.271 50 Y HA -0.203 4.348 4.550 0.002 0.000 0.284 50 Y C 0.847 176.804 175.900 0.095 0.000 1.189 50 Y CA 1.380 59.436 58.100 -0.073 0.000 1.229 50 Y CB -0.195 38.132 38.460 -0.222 0.000 0.973 50 Y HN -0.073 nan 8.280 nan 0.000 0.537 51 F N 0.250 120.236 119.950 0.059 0.000 2.660 51 F HA 0.218 4.746 4.527 0.002 0.000 0.297 51 F C 1.171 176.917 175.800 -0.090 0.000 1.132 51 F CA -0.368 57.603 58.000 -0.049 0.000 1.372 51 F CB -1.036 37.834 39.000 -0.217 0.000 1.003 51 F HN -0.112 nan 8.300 nan 0.000 0.524 52 S N 0.239 116.000 115.700 0.102 0.000 3.477 52 S HA -0.244 4.227 4.470 0.002 0.000 0.357 52 S C 0.402 175.016 174.600 0.023 0.000 1.083 52 S CA 0.220 58.444 58.200 0.039 0.000 1.042 52 S CB -2.228 60.988 63.200 0.026 0.000 0.911 52 S HN 0.292 nan 8.310 nan 0.000 0.490 53 L N -0.209 121.023 121.223 0.015 0.000 2.418 53 L HA 0.351 4.692 4.340 0.002 0.000 0.265 53 L C 1.225 178.089 176.870 -0.010 0.000 1.143 53 L CA -0.181 54.648 54.840 -0.017 0.000 0.809 53 L CB 0.602 42.626 42.059 -0.059 0.000 1.124 53 L HN -0.074 nan 8.230 nan 0.000 0.456 54 K N 0.595 120.988 120.400 -0.012 0.000 2.402 54 K HA 0.290 4.611 4.320 0.002 0.000 0.203 54 K C -0.715 175.879 176.600 -0.009 0.000 1.077 54 K CA 0.107 56.386 56.287 -0.014 0.000 1.051 54 K CB 0.651 33.137 32.500 -0.024 0.000 0.907 54 K HN 0.525 nan 8.250 nan 0.000 0.554 55 E N -0.358 119.845 120.200 0.006 0.000 2.584 55 E HA 0.184 4.535 4.350 0.002 0.000 0.295 55 E C -1.678 174.978 176.600 0.094 0.000 1.109 55 E CA -0.428 55.995 56.400 0.038 0.000 0.900 55 E CB 1.258 30.970 29.700 0.019 0.000 1.195 55 E HN -0.187 nan 8.360 nan 0.000 0.433 56 V N 1.394 121.373 119.914 0.108 0.000 2.735 56 V HA 0.963 5.084 4.120 0.002 0.000 0.310 56 V C -0.352 175.832 176.094 0.150 0.000 1.061 56 V CA -0.363 62.012 62.300 0.125 0.000 0.913 56 V CB 1.396 33.259 31.823 0.066 0.000 1.005 56 V HN 0.772 nan 8.190 nan 0.000 0.428 57 A N 4.077 126.974 122.820 0.128 0.000 2.515 57 A HA 0.964 5.285 4.320 0.002 0.000 0.296 57 A C -1.253 176.305 177.584 -0.043 0.000 1.094 57 A CA -0.655 51.424 52.037 0.070 0.000 0.718 57 A CB 1.598 20.652 19.000 0.090 0.000 1.307 57 A HN 0.754 nan 8.150 nan 0.000 0.408 58 L N 0.196 121.424 121.223 0.009 0.000 2.332 58 L HA 0.878 5.219 4.340 0.002 0.000 0.269 58 L C 0.243 177.181 176.870 0.113 0.000 1.016 58 L CA -0.818 54.041 54.840 0.032 0.000 0.809 58 L CB 1.988 43.997 42.059 -0.084 0.000 1.280 58 L HN 0.876 nan 8.230 nan 0.000 0.447 59 A N 0.422 123.364 122.820 0.205 0.000 2.442 59 A HA 0.470 4.791 4.320 0.002 0.000 0.284 59 A C -1.559 176.311 177.584 0.477 0.000 1.058 59 A CA -0.411 51.810 52.037 0.306 0.000 0.738 59 A CB 0.814 19.858 19.000 0.073 0.000 1.242 59 A HN 0.742 nan 8.150 nan 0.000 0.421 60 H N 3.211 122.547 119.070 0.444 0.000 2.708 60 H HA 0.475 5.032 4.556 0.002 0.000 0.320 60 H C -1.962 173.534 175.328 0.280 0.000 0.991 60 H CA -0.658 55.613 56.048 0.371 0.000 1.243 60 H CB 0.905 30.855 29.762 0.314 0.000 1.446 60 H HN 0.539 nan 8.280 nan 0.000 0.502 61 F N 6.213 126.082 119.950 -0.135 0.000 2.411 61 F HA 0.210 4.738 4.527 0.001 0.000 0.355 61 F C 0.011 175.691 175.800 -0.200 0.000 1.117 61 F CA -0.647 57.182 58.000 -0.285 0.000 1.139 61 F CB 0.522 39.354 39.000 -0.280 0.000 1.120 61 F HN 0.472 nan 8.300 nan 0.000 0.493 62 N N 4.838 123.146 118.700 -0.653 0.000 2.420 62 N HA 0.046 4.787 4.740 0.002 0.000 0.249 62 N C 0.541 175.587 175.510 -0.773 0.000 1.033 62 N CA 0.032 52.858 53.050 -0.373 0.000 0.944 62 N CB 0.406 38.793 38.487 -0.167 0.000 1.113 62 N HN 0.709 nan 8.380 nan 0.000 0.502 63 H N 4.223 122.974 119.070 -0.530 0.000 2.470 63 H HA 0.163 4.720 4.556 0.002 0.000 0.289 63 H C 0.854 176.052 175.328 -0.215 0.000 1.033 63 H CA 0.828 56.653 56.048 -0.372 0.000 1.331 63 H CB 0.055 29.747 29.762 -0.117 0.000 1.414 63 H HN 0.619 nan 8.280 nan 0.000 0.545 64 M N -1.203 118.376 119.600 -0.036 0.000 2.939 64 M HA -0.261 4.220 4.480 0.002 0.000 0.194 64 M C 0.515 176.821 176.300 0.010 0.000 0.617 64 M CA 0.374 55.657 55.300 -0.028 0.000 0.734 64 M CB -1.453 31.116 32.600 -0.052 0.000 2.637 64 M HN 0.193 nan 8.290 nan 0.000 0.316 65 L N -0.553 120.691 121.223 0.035 0.000 2.034 65 L HA 0.017 4.358 4.340 0.002 0.000 0.203 65 L C 1.651 178.524 176.870 0.005 0.000 1.074 65 L CA 1.103 55.959 54.840 0.027 0.000 0.748 65 L CB -0.324 41.753 42.059 0.029 0.000 0.905 65 L HN 0.259 nan 8.230 nan 0.000 0.439 66 R N 0.687 121.181 120.500 -0.009 0.000 2.531 66 R HA 0.027 4.368 4.340 0.002 0.000 0.273 66 R C 1.221 177.519 176.300 -0.003 0.000 1.070 66 R CA -0.071 56.022 56.100 -0.011 0.000 1.112 66 R CB 0.716 31.002 30.300 -0.024 0.000 1.049 66 R HN 0.103 nan 8.270 nan 0.000 0.508 67 E N 1.387 121.585 120.200 -0.003 0.000 2.051 67 E HA -0.152 4.199 4.350 0.002 0.000 0.192 67 E C 1.167 177.766 176.600 -0.001 0.000 0.991 67 E CA 2.004 58.403 56.400 -0.002 0.000 0.799 67 E CB 0.172 29.871 29.700 -0.003 0.000 0.748 67 E HN 0.605 nan 8.360 nan 0.000 0.449 68 S N 0.682 116.380 115.700 -0.003 0.000 2.462 68 S HA -0.122 4.349 4.470 0.002 0.000 0.243 68 S C 1.982 176.590 174.600 0.014 0.000 1.003 68 S CA 1.050 59.250 58.200 -0.001 0.000 0.970 68 S CB -0.532 62.662 63.200 -0.009 0.000 0.762 68 S HN 0.419 nan 8.310 nan 0.000 0.510 69 A N 3.531 126.362 122.820 0.018 0.000 2.007 69 A HA -0.271 4.050 4.320 0.002 0.000 0.214 69 A C 2.204 179.807 177.584 0.032 0.000 1.302 69 A CA 2.012 54.071 52.037 0.038 0.000 0.770 69 A CB -1.208 17.805 19.000 0.022 0.000 0.831 69 A HN 0.540 nan 8.150 nan 0.000 0.491 70 E N -0.565 119.642 120.200 0.010 0.000 2.253 70 E HA -0.239 4.112 4.350 0.002 0.000 0.202 70 E C 1.979 178.581 176.600 0.003 0.000 1.014 70 E CA 1.219 57.618 56.400 -0.002 0.000 0.823 70 E CB -0.522 29.174 29.700 -0.008 0.000 0.736 70 E HN 0.489 nan 8.360 nan 0.000 0.478 71 R N 0.767 121.274 120.500 0.012 0.000 2.090 71 R HA -0.064 4.277 4.340 0.002 0.000 0.228 71 R C 1.561 177.888 176.300 0.045 0.000 1.110 71 R CA 1.003 57.115 56.100 0.020 0.000 0.973 71 R CB -0.129 30.177 30.300 0.009 0.000 0.869 71 R HN 0.235 nan 8.270 nan 0.000 0.440 72 D N 0.023 120.454 120.400 0.051 0.000 2.137 72 D HA -0.142 4.499 4.640 0.002 0.000 0.202 72 D C 1.627 177.967 176.300 0.067 0.000 0.970 72 D CA 0.559 54.623 54.000 0.108 0.000 0.837 72 D CB -0.133 40.738 40.800 0.117 0.000 0.981 72 D HN 0.362 nan 8.370 nan 0.000 0.475 73 E N 0.879 121.032 120.200 -0.079 0.000 2.147 73 E HA -0.276 4.075 4.350 0.002 0.000 0.199 73 E C 1.744 178.259 176.600 -0.142 0.000 1.005 73 E CA 1.230 57.442 56.400 -0.314 0.000 0.810 73 E CB 0.165 29.751 29.700 -0.190 0.000 0.736 73 E HN 0.032 nan 8.360 nan 0.000 0.460 74 E N -0.090 120.099 120.200 -0.018 0.000 2.072 74 E HA -0.161 4.190 4.350 0.002 0.000 0.190 74 E C 1.679 178.324 176.600 0.076 0.000 0.982 74 E CA 1.047 57.458 56.400 0.019 0.000 0.803 74 E CB -0.535 29.187 29.700 0.037 0.000 0.755 74 E HN 0.378 nan 8.360 nan 0.000 0.453 75 F N 0.661 120.618 119.950 0.013 0.000 2.065 75 F HA -0.316 4.212 4.527 0.002 0.000 0.298 75 F C 2.115 178.008 175.800 0.156 0.000 1.112 75 F CA 1.806 59.850 58.000 0.074 0.000 1.212 75 F CB -0.947 38.094 39.000 0.068 0.000 0.975 75 F HN 0.145 nan 8.300 nan 0.000 0.476 76 C N 1.270 120.489 119.300 -0.135 0.000 2.398 76 C HA -0.224 4.237 4.460 0.002 0.000 0.276 76 C C 2.718 177.641 174.990 -0.112 0.000 1.222 76 C CA 1.536 60.513 59.018 -0.068 0.000 1.746 76 C CB -1.335 26.505 27.740 0.166 0.000 2.039 76 C HN 0.492 nan 8.230 nan 0.000 0.470 77 K N 0.521 120.875 120.400 -0.078 0.000 2.113 77 K HA -0.200 4.121 4.320 0.002 0.000 0.208 77 K C 1.948 178.499 176.600 -0.081 0.000 1.047 77 K CA 1.585 57.833 56.287 -0.066 0.000 0.928 77 K CB -0.239 32.236 32.500 -0.043 0.000 0.716 77 K HN 0.639 nan 8.250 nan 0.000 0.446 78 E N -0.026 120.127 120.200 -0.079 0.000 2.047 78 E HA -0.172 4.179 4.350 0.002 0.000 0.191 78 E C 1.859 178.400 176.600 -0.099 0.000 0.987 78 E CA 0.884 57.251 56.400 -0.056 0.000 0.799 78 E CB -0.168 29.548 29.700 0.027 0.000 0.752 78 E HN 0.190 nan 8.360 nan 0.000 0.449 79 F N 1.791 121.518 119.950 -0.373 0.000 2.091 79 F HA -0.283 4.246 4.527 0.002 0.000 0.299 79 F C 2.149 177.794 175.800 -0.259 0.000 1.103 79 F CA 1.603 59.398 58.000 -0.342 0.000 1.228 79 F CB -0.501 38.200 39.000 -0.498 0.000 0.984 79 F HN -0.040 nan 8.300 nan 0.000 0.477 80 A N 0.312 122.971 122.820 -0.268 0.000 1.841 80 A HA -0.290 4.031 4.320 0.002 0.000 0.216 80 A C 2.172 179.606 177.584 -0.250 0.000 1.199 80 A CA 2.206 54.067 52.037 -0.294 0.000 0.621 80 A CB -1.139 17.755 19.000 -0.178 0.000 0.835 80 A HN 0.380 nan 8.150 nan 0.000 0.445 81 K N 0.405 120.705 120.400 -0.167 0.000 2.163 81 K HA -0.247 4.074 4.320 0.002 0.000 0.210 81 K C 1.715 178.230 176.600 -0.142 0.000 1.048 81 K CA 2.465 58.677 56.287 -0.125 0.000 0.928 81 K CB -0.417 32.031 32.500 -0.087 0.000 0.716 81 K HN 0.702 nan 8.250 nan 0.000 0.459 82 E N -0.715 119.372 120.200 -0.189 0.000 2.072 82 E HA -0.070 4.281 4.350 0.002 0.000 0.190 82 E C 1.700 178.169 176.600 -0.219 0.000 0.982 82 E CA 0.606 56.898 56.400 -0.180 0.000 0.803 82 E CB 0.020 29.614 29.700 -0.176 0.000 0.755 82 E HN 0.151 nan 8.360 nan 0.000 0.453 83 R N 0.877 121.175 120.500 -0.338 0.000 2.313 83 R HA 0.062 4.403 4.340 0.002 0.000 0.199 83 R C -0.120 176.071 176.300 -0.182 0.000 0.958 83 R CA 0.014 55.934 56.100 -0.299 0.000 1.047 83 R CB -0.699 29.323 30.300 -0.462 0.000 0.955 83 R HN 0.149 nan 8.270 nan 0.000 0.481 84 N N 0.362 118.972 118.700 -0.151 0.000 2.738 84 N HA -0.171 4.570 4.740 0.002 0.000 0.249 84 N C -0.961 174.505 175.510 -0.073 0.000 1.047 84 N CA 0.949 53.942 53.050 -0.094 0.000 0.707 84 N CB -0.905 37.541 38.487 -0.068 0.000 0.937 84 N HN 0.255 nan 8.380 nan 0.000 0.545 85 M N -0.976 118.571 119.600 -0.089 0.000 2.716 85 M HA 0.457 4.938 4.480 0.002 0.000 0.307 85 M C 0.318 176.613 176.300 -0.007 0.000 1.223 85 M CA -0.950 54.327 55.300 -0.039 0.000 0.871 85 M CB 1.695 34.254 32.600 -0.068 0.000 1.739 85 M HN -0.206 nan 8.290 nan 0.000 0.475 86 K N 2.194 122.644 120.400 0.082 0.000 2.172 86 K HA 0.515 4.836 4.320 0.002 0.000 0.276 86 K C -1.570 175.128 176.600 0.163 0.000 1.013 86 K CA -0.371 55.985 56.287 0.114 0.000 0.913 86 K CB 1.096 33.759 32.500 0.271 0.000 1.055 86 K HN 0.654 nan 8.250 nan 0.000 0.461 87 I N 4.891 125.500 120.570 0.065 0.000 2.436 87 I HA 0.362 4.533 4.170 0.002 0.000 0.289 87 I C -1.537 174.653 176.117 0.122 0.000 1.010 87 I CA -0.886 60.494 61.300 0.134 0.000 1.098 87 I CB 0.801 38.817 38.000 0.027 0.000 1.266 87 I HN 0.367 nan 8.210 nan 0.000 0.434 88 F N 7.161 127.155 119.950 0.074 0.000 2.388 88 F HA 0.431 4.959 4.527 0.002 0.000 0.358 88 F C 0.265 176.256 175.800 0.319 0.000 1.122 88 F CA -0.616 57.471 58.000 0.145 0.000 1.056 88 F CB 1.563 40.596 39.000 0.056 0.000 1.155 88 F HN 0.210 nan 8.300 nan 0.000 0.461 89 V N 3.008 123.165 119.914 0.404 0.000 2.732 89 V HA 0.998 5.119 4.120 0.002 0.000 0.310 89 V C -0.366 175.857 176.094 0.215 0.000 1.053 89 V CA -0.315 62.197 62.300 0.354 0.000 0.957 89 V CB 1.687 33.610 31.823 0.167 0.000 1.018 89 V HN 0.803 nan 8.190 nan 0.000 0.452 90 G N 3.659 112.290 108.800 -0.281 0.000 2.706 90 G HA2 0.602 4.563 3.960 0.002 0.000 0.297 90 G HA3 0.602 4.563 3.960 0.002 0.000 0.297 90 G C -1.792 172.804 174.900 -0.507 0.000 1.403 90 G CA -0.765 43.949 45.100 -0.642 0.000 0.954 90 G HN 0.907 nan 8.290 nan 0.000 0.500 91 K N 0.190 120.387 120.400 -0.337 0.000 2.426 91 K HA 0.695 5.016 4.320 0.002 0.000 0.251 91 K C -1.640 174.805 176.600 -0.257 0.000 0.941 91 K CA -0.698 55.343 56.287 -0.410 0.000 0.808 91 K CB 2.548 34.905 32.500 -0.239 0.000 1.265 91 K HN 0.420 nan 8.250 nan 0.000 0.432 92 E N 1.642 121.633 120.200 -0.349 0.000 2.347 92 E HA 0.087 4.438 4.350 0.002 0.000 0.285 92 E C -1.767 174.791 176.600 -0.071 0.000 0.925 92 E CA -0.617 55.737 56.400 -0.078 0.000 0.779 92 E CB 1.040 30.844 29.700 0.174 0.000 1.233 92 E HN 0.590 nan 8.360 nan 0.000 0.414 93 D N 4.930 125.336 120.400 0.010 0.000 2.482 93 D HA -0.019 4.622 4.640 0.002 0.000 0.244 93 D C 1.094 177.458 176.300 0.106 0.000 1.242 93 D CA -0.001 54.025 54.000 0.042 0.000 1.097 93 D CB 0.266 41.100 40.800 0.057 0.000 1.109 93 D HN 0.212 nan 8.370 nan 0.000 0.510 94 V N 2.630 122.601 119.914 0.094 0.000 2.370 94 V HA -0.362 3.759 4.120 0.002 0.000 0.252 94 V C 2.625 178.830 176.094 0.185 0.000 1.068 94 V CA 1.907 64.299 62.300 0.154 0.000 1.061 94 V CB -0.618 31.300 31.823 0.158 0.000 0.656 94 V HN 0.471 nan 8.190 nan 0.000 0.455 95 R N 0.229 120.808 120.500 0.133 0.000 2.062 95 R HA -0.070 4.271 4.340 0.002 0.000 0.231 95 R C 2.538 178.913 176.300 0.126 0.000 1.136 95 R CA 1.452 57.621 56.100 0.115 0.000 0.948 95 R CB -0.749 29.597 30.300 0.076 0.000 0.845 95 R HN 0.519 nan 8.270 nan 0.000 0.430 96 A N 0.874 123.768 122.820 0.122 0.000 1.948 96 A HA -0.211 4.110 4.320 0.002 0.000 0.220 96 A C 1.951 179.619 177.584 0.140 0.000 1.177 96 A CA 1.345 53.448 52.037 0.109 0.000 0.636 96 A CB -0.596 18.465 19.000 0.101 0.000 0.815 96 A HN 0.387 nan 8.150 nan 0.000 0.449 97 F N 0.349 120.340 119.950 0.067 0.000 2.456 97 F HA 0.226 4.754 4.527 0.001 0.000 0.298 97 F C 2.318 178.168 175.800 0.083 0.000 1.104 97 F CA 0.605 58.657 58.000 0.086 0.000 1.435 97 F CB -0.144 38.925 39.000 0.115 0.000 1.078 97 F HN 0.223 nan 8.300 nan 0.000 0.546 98 A N 0.058 123.052 122.820 0.290 0.000 2.067 98 A HA -0.101 4.220 4.320 0.002 0.000 0.219 98 A C 2.138 179.766 177.584 0.073 0.000 1.158 98 A CA 1.375 53.531 52.037 0.199 0.000 0.661 98 A CB -0.392 18.706 19.000 0.164 0.000 0.801 98 A HN 0.440 nan 8.150 nan 0.000 0.452 99 K N -0.917 119.503 120.400 0.033 0.000 2.108 99 K HA -0.003 4.318 4.320 0.002 0.000 0.204 99 K C 1.975 178.537 176.600 -0.063 0.000 1.036 99 K CA 0.912 57.195 56.287 -0.006 0.000 0.965 99 K CB -0.174 32.329 32.500 0.005 0.000 0.804 99 K HN 0.305 nan 8.250 nan 0.000 0.454 100 E N 1.620 121.754 120.200 -0.111 0.000 2.187 100 E HA -0.210 4.141 4.350 0.002 0.000 0.199 100 E C 0.456 176.920 176.600 -0.227 0.000 1.004 100 E CA 1.602 57.897 56.400 -0.174 0.000 0.813 100 E CB -0.032 29.525 29.700 -0.239 0.000 0.736 100 E HN 0.235 nan 8.360 nan 0.000 0.468 101 N N -0.305 118.227 118.700 -0.280 0.000 2.200 101 N HA 0.154 4.895 4.740 0.002 0.000 0.224 101 N C -1.046 174.409 175.510 -0.092 0.000 1.179 101 N CA -0.180 52.735 53.050 -0.226 0.000 0.877 101 N CB 0.705 38.980 38.487 -0.352 0.000 1.072 101 N HN -0.060 nan 8.380 nan 0.000 0.519 102 R N 0.963 121.428 120.500 -0.059 0.000 2.728 102 R HA -0.177 4.164 4.340 0.002 0.000 0.283 102 R C -0.667 175.636 176.300 0.005 0.000 0.956 102 R CA 0.764 56.852 56.100 -0.019 0.000 0.785 102 R CB -2.041 28.245 30.300 -0.023 0.000 2.035 102 R HN 0.525 nan 8.270 nan 0.000 0.510 103 M N -2.559 117.062 119.600 0.035 0.000 2.833 103 M HA 0.412 4.893 4.480 0.002 0.000 0.270 103 M C -0.217 176.125 176.300 0.070 0.000 1.209 103 M CA -1.038 54.295 55.300 0.055 0.000 0.826 103 M CB 1.985 34.635 32.600 0.084 0.000 1.657 103 M HN 0.126 nan 8.290 nan 0.000 0.492 104 S N 0.553 116.291 115.700 0.063 0.000 2.548 104 S HA 0.387 4.857 4.470 0.002 0.000 0.277 104 S C 0.844 175.495 174.600 0.086 0.000 1.315 104 S CA -0.860 57.376 58.200 0.060 0.000 1.050 104 S CB 0.665 63.888 63.200 0.038 0.000 0.918 104 S HN 0.790 nan 8.310 nan 0.000 0.497 105 L N 1.013 122.287 121.223 0.084 0.000 2.357 105 L HA -0.186 4.155 4.340 0.002 0.000 0.220 105 L C 2.638 179.574 176.870 0.111 0.000 1.123 105 L CA 1.674 56.577 54.840 0.105 0.000 0.782 105 L CB -0.544 41.565 42.059 0.084 0.000 0.910 105 L HN 0.902 nan 8.230 nan 0.000 0.442 106 E N 0.512 120.759 120.200 0.079 0.000 2.021 106 E HA -0.172 4.179 4.350 0.002 0.000 0.191 106 E C 1.841 178.485 176.600 0.074 0.000 0.971 106 E CA 0.672 57.111 56.400 0.066 0.000 0.825 106 E CB 0.003 29.719 29.700 0.026 0.000 0.788 106 E HN 0.444 nan 8.360 nan 0.000 0.460 107 E N 0.445 120.680 120.200 0.057 0.000 2.233 107 E HA -0.251 4.100 4.350 0.002 0.000 0.199 107 E C 1.853 178.517 176.600 0.106 0.000 1.004 107 E CA 0.998 57.432 56.400 0.057 0.000 0.819 107 E CB -0.148 29.578 29.700 0.043 0.000 0.738 107 E HN 0.325 nan 8.360 nan 0.000 0.478 108 A N 1.054 123.962 122.820 0.148 0.000 1.874 108 A HA 0.020 4.341 4.320 0.002 0.000 0.214 108 A C 2.449 180.111 177.584 0.130 0.000 1.189 108 A CA 1.333 53.504 52.037 0.223 0.000 0.615 108 A CB -0.918 18.263 19.000 0.301 0.000 0.830 108 A HN 0.341 nan 8.150 nan 0.000 0.443 109 G N -0.628 108.253 108.800 0.135 0.000 2.404 109 G HA2 -0.232 3.729 3.960 0.002 0.000 0.215 109 G HA3 -0.232 3.729 3.960 0.002 0.000 0.215 109 G C 1.735 176.630 174.900 -0.009 0.000 1.174 109 G CA 0.960 46.145 45.100 0.142 0.000 0.780 109 G HN 0.512 nan 8.290 nan 0.000 0.537 110 R N -0.771 119.736 120.500 0.012 0.000 2.127 110 R HA -0.099 4.242 4.340 0.002 0.000 0.238 110 R C 2.188 178.302 176.300 -0.311 0.000 1.134 110 R CA 1.337 57.330 56.100 -0.178 0.000 0.975 110 R CB -0.383 29.810 30.300 -0.178 0.000 0.865 110 R HN 0.377 nan 8.270 nan 0.000 0.447 111 F N 1.124 120.903 119.950 -0.285 0.000 2.060 111 F HA -0.125 4.403 4.527 0.002 0.000 0.295 111 F C 1.722 177.314 175.800 -0.347 0.000 1.120 111 F CA 1.433 59.282 58.000 -0.252 0.000 1.205 111 F CB -0.723 38.176 39.000 -0.167 0.000 0.986 111 F HN -0.063 nan 8.300 nan 0.000 0.470 112 L N 0.258 120.957 121.223 -0.874 0.000 2.129 112 L HA -0.255 4.086 4.340 0.002 0.000 0.212 112 L C 2.776 178.897 176.870 -1.248 0.000 1.087 112 L CA 1.711 55.878 54.840 -1.122 0.000 0.757 112 L CB -0.755 40.837 42.059 -0.779 0.000 0.896 112 L HN 0.204 nan 8.230 nan 0.000 0.434 113 R N -0.343 119.400 120.500 -1.262 0.000 2.070 113 R HA -0.190 4.151 4.340 0.002 0.000 0.232 113 R C 2.399 178.554 176.300 -0.241 0.000 1.138 113 R CA 1.794 57.296 56.100 -0.997 0.000 0.936 113 R CB -0.424 29.587 30.300 -0.482 0.000 0.839 113 R HN 0.345 nan 8.270 nan 0.000 0.429 114 Y N 0.268 120.376 120.300 -0.319 0.000 2.293 114 Y HA -0.195 4.356 4.550 0.002 0.000 0.291 114 Y C 2.597 178.352 175.900 -0.242 0.000 1.137 114 Y CA 0.398 58.382 58.100 -0.194 0.000 1.202 114 Y CB -0.001 38.414 38.460 -0.076 0.000 0.990 114 Y HN 0.130 nan 8.280 nan 0.000 0.537 115 K N 1.070 121.328 120.400 -0.237 0.000 2.057 115 K HA -0.230 4.091 4.320 0.002 0.000 0.207 115 K C 1.976 178.460 176.600 -0.193 0.000 1.049 115 K CA 1.476 57.572 56.287 -0.318 0.000 0.931 115 K CB -0.711 31.324 32.500 -0.775 0.000 0.714 115 K HN 0.262 nan 8.250 nan 0.000 0.440 116 F N 2.130 121.852 119.950 -0.381 0.000 2.031 116 F HA -0.190 4.337 4.527 0.001 0.000 0.295 116 F C 2.080 177.796 175.800 -0.141 0.000 1.133 116 F CA 1.506 59.358 58.000 -0.248 0.000 1.188 116 F CB -0.812 37.996 39.000 -0.321 0.000 0.974 116 F HN -0.037 nan 8.300 nan 0.000 0.473 117 L N 0.479 121.393 121.223 -0.515 0.000 2.021 117 L HA -0.308 4.033 4.340 0.002 0.000 0.215 117 L C 2.578 179.204 176.870 -0.405 0.000 1.074 117 L CA 2.020 56.517 54.840 -0.572 0.000 0.760 117 L CB -0.933 40.954 42.059 -0.287 0.000 0.889 117 L HN 0.155 nan 8.230 nan 0.000 0.433 118 K N -0.092 120.155 120.400 -0.255 0.000 2.063 118 K HA -0.212 4.109 4.320 0.002 0.000 0.208 118 K C 2.014 178.518 176.600 -0.160 0.000 1.048 118 K CA 1.677 57.860 56.287 -0.173 0.000 0.928 118 K CB -0.171 32.267 32.500 -0.103 0.000 0.713 118 K HN 0.425 nan 8.250 nan 0.000 0.442 119 E N 0.667 120.765 120.200 -0.170 0.000 2.012 119 E HA -0.201 4.150 4.350 0.002 0.000 0.197 119 E C 2.070 178.589 176.600 -0.135 0.000 1.007 119 E CA 1.233 57.567 56.400 -0.109 0.000 0.816 119 E CB -0.119 29.549 29.700 -0.053 0.000 0.762 119 E HN 0.177 nan 8.360 nan 0.000 0.451 120 I N 1.061 121.467 120.570 -0.272 0.000 2.151 120 I HA -0.263 3.908 4.170 0.002 0.000 0.243 120 I C 2.671 178.666 176.117 -0.203 0.000 1.080 120 I CA 1.042 62.176 61.300 -0.278 0.000 1.339 120 I CB -1.175 36.492 38.000 -0.556 0.000 1.039 120 I HN 0.191 nan 8.210 nan 0.000 0.409 121 L N 1.022 122.106 121.223 -0.231 0.000 2.081 121 L HA -0.227 4.114 4.340 0.002 0.000 0.212 121 L C 2.347 179.218 176.870 0.001 0.000 1.080 121 L CA 1.964 56.749 54.840 -0.091 0.000 0.754 121 L CB -0.486 41.494 42.059 -0.132 0.000 0.893 121 L HN 0.279 nan 8.230 nan 0.000 0.433 122 E N -1.576 118.604 120.200 -0.033 0.000 2.276 122 E HA -0.039 4.312 4.350 0.002 0.000 0.193 122 E C 2.030 178.630 176.600 -0.000 0.000 0.983 122 E CA 0.820 57.212 56.400 -0.014 0.000 0.861 122 E CB 0.007 29.695 29.700 -0.020 0.000 0.817 122 E HN 0.648 nan 8.360 nan 0.000 0.485 123 S N 0.434 116.138 115.700 0.007 0.000 2.527 123 S HA 0.007 4.478 4.470 0.002 0.000 0.222 123 S C 1.459 176.092 174.600 0.055 0.000 0.985 123 S CA 0.541 58.761 58.200 0.033 0.000 0.921 123 S CB 0.195 63.426 63.200 0.052 0.000 0.772 123 S HN 0.000 nan 8.310 nan 0.000 0.529 124 E N 0.406 120.639 120.200 0.055 0.000 2.660 124 E HA 0.390 4.741 4.350 0.002 0.000 0.216 124 E C 0.813 177.327 176.600 -0.142 0.000 0.986 124 E CA 0.312 56.739 56.400 0.045 0.000 1.037 124 E CB 0.609 30.407 29.700 0.165 0.000 1.041 124 E HN 0.488 nan 8.360 nan 0.000 0.480 125 G N 0.852 109.596 108.800 -0.093 0.000 2.221 125 G HA2 -0.311 3.650 3.960 0.002 0.000 0.265 125 G HA3 -0.311 3.650 3.960 0.002 0.000 0.265 125 G C -0.164 174.580 174.900 -0.260 0.000 1.041 125 G CA 0.187 45.190 45.100 -0.163 0.000 0.807 125 G HN 0.212 nan 8.290 nan 0.000 0.502 126 F N 0.466 120.346 119.950 -0.118 0.000 2.384 126 F HA 0.369 4.897 4.527 0.002 0.000 0.338 126 F C 1.475 177.226 175.800 -0.082 0.000 1.103 126 F CA -0.367 57.566 58.000 -0.112 0.000 1.157 126 F CB 0.942 39.840 39.000 -0.171 0.000 1.167 126 F HN 0.044 nan 8.300 nan 0.000 0.529 127 D N 0.960 121.426 120.400 0.110 0.000 2.305 127 D HA 0.044 4.685 4.640 0.002 0.000 0.206 127 D C 0.239 176.572 176.300 0.055 0.000 0.974 127 D CA 0.759 54.794 54.000 0.059 0.000 0.871 127 D CB 0.027 40.855 40.800 0.047 0.000 0.947 127 D HN 0.430 nan 8.370 nan 0.000 0.516 128 C N -0.972 118.378 119.300 0.085 0.000 3.292 128 C HA 0.652 5.113 4.460 0.002 0.000 0.338 128 C C -1.189 173.800 174.990 -0.002 0.000 1.323 128 C CA -1.409 57.623 59.018 0.023 0.000 1.232 128 C CB 0.746 28.499 27.740 0.022 0.000 1.517 128 C HN 0.025 nan 8.230 nan 0.000 0.470 129 I N 2.150 122.677 120.570 -0.071 0.000 2.362 129 I HA 0.588 4.759 4.170 0.002 0.000 0.289 129 I C 0.608 176.682 176.117 -0.073 0.000 0.994 129 I CA -0.348 60.886 61.300 -0.110 0.000 1.158 129 I CB 1.606 39.488 38.000 -0.196 0.000 1.315 129 I HN 0.991 nan 8.210 nan 0.000 0.451 130 A N 4.944 127.758 122.820 -0.011 0.000 2.276 130 A HA 0.643 4.964 4.320 0.002 0.000 0.300 130 A C -0.004 177.569 177.584 -0.020 0.000 1.235 130 A CA -0.218 51.838 52.037 0.031 0.000 0.867 130 A CB 0.488 19.580 19.000 0.153 0.000 1.137 130 A HN 0.659 nan 8.150 nan 0.000 0.527 131 T N 1.667 116.173 114.554 -0.080 0.000 2.929 131 T HA 0.496 4.847 4.350 0.002 0.000 0.284 131 T C 1.176 175.796 174.700 -0.134 0.000 1.014 131 T CA 0.376 62.365 62.100 -0.186 0.000 1.051 131 T CB 1.592 70.229 68.868 -0.386 0.000 1.028 131 T HN 0.865 nan 8.240 nan 0.000 0.485 132 A N 1.729 124.452 122.820 -0.162 0.000 2.278 132 A HA 0.195 4.516 4.320 0.002 0.000 0.212 132 A C 0.519 178.114 177.584 0.018 0.000 1.213 132 A CA 0.060 52.072 52.037 -0.042 0.000 0.840 132 A CB -0.877 18.104 19.000 -0.031 0.000 0.866 132 A HN 0.973 nan 8.150 nan 0.000 0.489 133 H N 1.122 120.135 119.070 -0.095 0.000 3.016 133 H HA 0.164 4.721 4.556 0.002 0.000 0.345 133 H C 0.631 175.948 175.328 -0.019 0.000 1.066 133 H CA 1.141 57.034 56.048 -0.258 0.000 1.390 133 H CB 0.362 29.673 29.762 -0.752 0.000 1.344 133 H HN 0.753 nan 8.280 nan 0.000 0.605 134 H N 0.986 120.160 119.070 0.173 0.000 2.943 134 H HA 0.072 4.629 4.556 0.002 0.000 0.323 134 H C 0.534 175.976 175.328 0.191 0.000 1.296 134 H CA -0.958 55.193 56.048 0.170 0.000 1.155 134 H CB 0.768 30.579 29.762 0.082 0.000 1.882 134 H HN 0.500 nan 8.280 nan 0.000 0.553 135 L N 0.952 122.346 121.223 0.285 0.000 2.081 135 L HA -0.177 4.164 4.340 0.002 0.000 0.212 135 L C 1.230 178.190 176.870 0.150 0.000 1.080 135 L CA 2.001 56.934 54.840 0.155 0.000 0.754 135 L CB -1.374 40.784 42.059 0.164 0.000 0.893 135 L HN 0.641 nan 8.230 nan 0.000 0.433 136 N N -0.744 118.137 118.700 0.301 0.000 2.409 136 N HA -0.117 4.624 4.740 0.002 0.000 0.179 136 N C 1.329 176.780 175.510 -0.098 0.000 1.032 136 N CA 0.922 54.035 53.050 0.105 0.000 0.898 136 N CB -0.056 38.573 38.487 0.236 0.000 0.971 136 N HN 0.408 nan 8.380 nan 0.000 0.441 137 D N -0.021 120.209 120.400 -0.284 0.000 2.162 137 D HA -0.059 4.582 4.640 0.002 0.000 0.203 137 D C 1.827 178.189 176.300 0.104 0.000 0.967 137 D CA 0.367 54.255 54.000 -0.188 0.000 0.840 137 D CB -0.044 40.554 40.800 -0.338 0.000 0.972 137 D HN 0.132 nan 8.370 nan 0.000 0.482 138 L N 1.279 122.592 121.223 0.150 0.000 1.976 138 L HA -0.110 4.231 4.340 0.002 0.000 0.209 138 L C 2.317 179.144 176.870 -0.072 0.000 1.071 138 L CA 1.312 56.101 54.840 -0.086 0.000 0.746 138 L CB -0.815 41.133 42.059 -0.186 0.000 0.890 138 L HN 0.035 nan 8.230 nan 0.000 0.432 139 L N -0.804 120.164 121.223 -0.424 0.000 2.021 139 L HA -0.333 4.008 4.340 0.002 0.000 0.215 139 L C 2.491 179.046 176.870 -0.525 0.000 1.074 139 L CA 2.050 56.197 54.840 -1.156 0.000 0.760 139 L CB -0.231 41.296 42.059 -0.886 0.000 0.889 139 L HN 0.451 nan 8.230 nan 0.000 0.433 140 E N -1.183 118.855 120.200 -0.271 0.000 2.047 140 E HA -0.181 4.170 4.350 0.002 0.000 0.191 140 E C 1.939 178.495 176.600 -0.074 0.000 0.987 140 E CA 1.801 58.104 56.400 -0.162 0.000 0.799 140 E CB -0.047 29.574 29.700 -0.131 0.000 0.752 140 E HN 0.437 nan 8.360 nan 0.000 0.449 141 T N 0.037 114.593 114.554 0.003 0.000 2.788 141 T HA -0.176 4.175 4.350 0.002 0.000 0.268 141 T C 1.993 176.833 174.700 0.234 0.000 1.044 141 T CA 1.314 63.481 62.100 0.112 0.000 1.139 141 T CB -0.232 68.787 68.868 0.251 0.000 0.867 141 T HN 0.044 nan 8.240 nan 0.000 0.454 142 S N 0.604 116.411 115.700 0.177 0.000 2.338 142 S HA 0.023 4.494 4.470 0.002 0.000 0.218 142 S C 2.014 176.752 174.600 0.229 0.000 1.032 142 S CA 0.864 59.224 58.200 0.266 0.000 0.999 142 S CB -0.493 62.899 63.200 0.320 0.000 0.905 142 S HN 0.401 nan 8.310 nan 0.000 0.439 143 L N 1.114 122.367 121.223 0.051 0.000 2.081 143 L HA -0.132 4.209 4.340 0.002 0.000 0.212 143 L C 2.506 179.440 176.870 0.107 0.000 1.080 143 L CA 1.122 55.984 54.840 0.036 0.000 0.754 143 L CB -0.450 41.548 42.059 -0.102 0.000 0.893 143 L HN 0.380 nan 8.230 nan 0.000 0.433 144 L N -1.218 120.025 121.223 0.034 0.000 1.994 144 L HA -0.266 4.075 4.340 0.002 0.000 0.208 144 L C 2.511 179.364 176.870 -0.028 0.000 1.071 144 L CA 1.616 56.428 54.840 -0.046 0.000 0.745 144 L CB -0.249 41.713 42.059 -0.162 0.000 0.892 144 L HN 0.081 nan 8.230 nan 0.000 0.431 145 F N -1.241 118.758 119.950 0.081 0.000 2.134 145 F HA -0.314 4.213 4.527 0.001 0.000 0.299 145 F C 2.271 178.123 175.800 0.088 0.000 1.097 145 F CA 1.793 59.837 58.000 0.072 0.000 1.264 145 F CB -0.484 38.558 39.000 0.069 0.000 1.001 145 F HN 0.049 nan 8.300 nan 0.000 0.479 146 F N 0.753 120.812 119.950 0.182 0.000 2.154 146 F HA -0.291 4.236 4.527 0.000 0.000 0.301 146 F C 2.359 178.190 175.800 0.053 0.000 1.087 146 F CA 2.103 60.162 58.000 0.099 0.000 1.274 146 F CB -0.632 38.409 39.000 0.068 0.000 1.009 146 F HN -0.169 nan 8.300 nan 0.000 0.485 147 T N 0.295 115.021 114.554 0.286 0.000 2.770 147 T HA -0.094 4.257 4.350 0.002 0.000 0.263 147 T C 1.973 176.698 174.700 0.042 0.000 1.039 147 T CA 1.298 63.494 62.100 0.160 0.000 1.142 147 T CB -0.159 68.776 68.868 0.111 0.000 0.868 147 T HN 0.251 nan 8.240 nan 0.000 0.435 148 R N 0.613 121.126 120.500 0.021 0.000 2.115 148 R HA 0.279 4.620 4.340 0.002 0.000 0.226 148 R C 0.988 177.292 176.300 0.007 0.000 1.100 148 R CA 0.621 56.719 56.100 -0.002 0.000 0.980 148 R CB 0.043 30.320 30.300 -0.039 0.000 0.875 148 R HN 0.443 nan 8.270 nan 0.000 0.445 149 G N -0.216 108.596 108.800 0.019 0.000 2.653 149 G HA2 0.060 4.021 3.960 0.002 0.000 0.656 149 G HA3 0.060 4.021 3.960 0.002 0.000 0.656 149 G C -0.697 174.245 174.900 0.070 0.000 1.419 149 G CA -0.301 44.791 45.100 -0.014 0.000 0.862 149 G HN 0.112 nan 8.290 nan 0.000 0.639 150 T N -0.273 114.283 114.554 0.004 0.000 2.674 150 T HA 0.853 5.204 4.350 0.002 0.000 0.298 150 T C 0.559 175.238 174.700 -0.035 0.000 1.775 150 T CA 0.831 62.948 62.100 0.029 0.000 0.960 150 T CB 0.810 69.733 68.868 0.092 0.000 1.976 150 T HN 2.229 nan 8.240 nan 0.000 0.459 151 G N -0.177 108.596 108.800 -0.045 0.000 3.243 151 G HA2 0.579 4.540 3.960 0.002 0.000 0.248 151 G HA3 0.579 4.540 3.960 0.002 0.000 0.248 151 G C 0.727 175.595 174.900 -0.053 0.000 1.267 151 G CA -0.395 44.680 45.100 -0.042 0.000 0.906 151 G HN 0.725 nan 8.290 nan 0.000 0.592 152 L N -0.138 121.060 121.223 -0.042 0.000 2.046 152 L HA -0.064 4.277 4.340 0.002 0.000 0.208 152 L C 2.499 179.316 176.870 -0.088 0.000 1.077 152 L CA 1.588 56.403 54.840 -0.042 0.000 0.747 152 L CB -0.445 41.599 42.059 -0.024 0.000 0.896 152 L HN 0.439 nan 8.230 nan 0.000 0.432 153 D N 0.181 120.512 120.400 -0.115 0.000 2.149 153 D HA -0.193 4.448 4.640 0.002 0.000 0.194 153 D C 2.118 178.231 176.300 -0.312 0.000 1.001 153 D CA 1.589 55.487 54.000 -0.169 0.000 0.849 153 D CB -0.342 40.364 40.800 -0.156 0.000 0.939 153 D HN 0.384 nan 8.370 nan 0.000 0.449 154 G N 0.174 108.726 108.800 -0.413 0.000 2.394 154 G HA2 -0.157 3.804 3.960 0.002 0.000 0.214 154 G HA3 -0.157 3.804 3.960 0.002 0.000 0.214 154 G C 1.588 176.335 174.900 -0.255 0.000 1.176 154 G CA 0.203 44.848 45.100 -0.759 0.000 0.786 154 G HN 0.221 nan 8.290 nan 0.000 0.533 155 L N 0.217 121.408 121.223 -0.054 0.000 2.079 155 L HA -0.061 4.280 4.340 0.002 0.000 0.210 155 L C 2.810 179.701 176.870 0.035 0.000 1.081 155 L CA 0.713 55.602 54.840 0.082 0.000 0.752 155 L CB -0.342 41.773 42.059 0.092 0.000 0.896 155 L HN 0.215 nan 8.230 nan 0.000 0.433 156 I N -0.641 119.895 120.570 -0.057 0.000 2.286 156 I HA -0.045 4.126 4.170 0.002 0.000 0.245 156 I C 1.379 177.427 176.117 -0.115 0.000 1.104 156 I CA 0.639 61.887 61.300 -0.087 0.000 1.397 156 I CB -0.775 37.176 38.000 -0.081 0.000 1.072 156 I HN 0.397 nan 8.210 nan 0.000 0.417 157 G N 1.511 110.239 108.800 -0.120 0.000 2.901 157 G HA2 -0.295 3.666 3.960 0.002 0.000 0.654 157 G HA3 -0.295 3.666 3.960 0.002 0.000 0.654 157 G C 0.045 174.839 174.900 -0.178 0.000 1.550 157 G CA -0.285 44.738 45.100 -0.129 0.000 0.978 157 G HN 0.462 nan 8.290 nan 0.000 0.566 158 F N -1.227 118.784 119.950 0.101 0.000 2.505 158 F HA 0.292 4.820 4.527 0.002 0.000 0.370 158 F C 0.867 176.795 175.800 0.214 0.000 1.009 158 F CA -0.342 57.736 58.000 0.131 0.000 1.244 158 F CB -0.046 39.030 39.000 0.127 0.000 0.925 158 F HN 0.489 nan 8.300 nan 0.000 0.590 159 L N 5.371 126.767 121.223 0.289 0.000 2.375 159 L HA 0.302 4.643 4.340 0.002 0.000 0.268 159 L C -1.064 175.868 176.870 0.103 0.000 1.058 159 L CA -2.145 52.765 54.840 0.117 0.000 0.803 159 L CB 1.272 43.328 42.059 -0.005 0.000 1.212 159 L HN 0.430 nan 8.230 nan 0.000 0.451 160 P HA -0.176 nan 4.420 nan 0.000 0.216 160 P C -0.004 177.202 177.300 -0.157 0.000 1.153 160 P CA 1.491 64.409 63.100 -0.303 0.000 0.858 160 P CB 0.332 31.604 31.700 -0.713 0.000 0.789 161 K N -0.212 120.084 120.400 -0.174 0.000 2.397 161 K HA 0.377 4.698 4.320 0.002 0.000 0.253 161 K C -1.222 175.319 176.600 -0.098 0.000 0.932 161 K CA -0.555 55.635 56.287 -0.161 0.000 0.795 161 K CB 1.879 34.254 32.500 -0.209 0.000 1.159 161 K HN -0.214 nan 8.250 nan 0.000 0.424 162 E N 3.952 124.106 120.200 -0.077 0.000 2.343 162 E HA 0.100 4.451 4.350 0.002 0.000 0.288 162 E C -0.788 175.779 176.600 -0.055 0.000 0.907 162 E CA -0.252 56.121 56.400 -0.044 0.000 0.792 162 E CB 0.978 30.681 29.700 0.006 0.000 1.275 162 E HN 0.822 nan 8.360 nan 0.000 0.402 163 E N 0.484 120.654 120.200 -0.050 0.000 3.289 163 E HA -0.312 4.039 4.350 0.002 0.000 0.386 163 E C 0.342 176.900 176.600 -0.070 0.000 1.526 163 E CA 1.696 58.066 56.400 -0.050 0.000 1.519 163 E CB -0.805 28.871 29.700 -0.040 0.000 1.657 163 E HN 0.344 nan 8.360 nan 0.000 0.479 164 V N 1.667 121.532 119.914 -0.082 0.000 3.421 164 V HA 0.258 4.379 4.120 0.002 0.000 0.316 164 V C 0.223 176.243 176.094 -0.123 0.000 1.347 164 V CA 0.250 62.494 62.300 -0.093 0.000 1.183 164 V CB -0.353 31.417 31.823 -0.088 0.000 1.092 164 V HN 0.191 nan 8.190 nan 0.000 0.433 165 I N 1.320 121.811 120.570 -0.132 0.000 2.562 165 I HA 0.621 4.792 4.170 0.002 0.000 0.301 165 I C -0.290 175.747 176.117 -0.134 0.000 1.003 165 I CA -0.787 60.423 61.300 -0.150 0.000 1.127 165 I CB 1.673 39.568 38.000 -0.176 0.000 1.304 165 I HN -0.002 nan 8.210 nan 0.000 0.446 166 R N 5.154 125.573 120.500 -0.135 0.000 2.574 166 R HA 0.439 4.780 4.340 0.002 0.000 0.288 166 R C -1.142 175.107 176.300 -0.085 0.000 1.004 166 R CA -0.819 55.180 56.100 -0.168 0.000 0.895 166 R CB 2.147 32.265 30.300 -0.304 0.000 1.191 166 R HN 0.589 nan 8.270 nan 0.000 0.444 167 R N 2.757 123.237 120.500 -0.034 0.000 2.664 167 R HA 0.271 4.612 4.340 0.002 0.000 0.281 167 R C -2.161 174.194 176.300 0.092 0.000 1.383 167 R CA -1.684 54.457 56.100 0.069 0.000 1.563 167 R CB 1.085 31.522 30.300 0.227 0.000 1.131 167 R HN 0.225 nan 8.270 nan 0.000 0.599 168 P HA -0.138 nan 4.420 nan 0.000 0.218 168 P C 0.819 178.203 177.300 0.141 0.000 1.146 168 P CA 1.149 64.319 63.100 0.117 0.000 0.813 168 P CB 0.262 32.097 31.700 0.226 0.000 0.778 169 L N -3.545 117.774 121.223 0.161 0.000 2.611 169 L HA 0.079 4.420 4.340 0.002 0.000 0.229 169 L C 1.989 179.016 176.870 0.262 0.000 1.137 169 L CA -0.150 54.796 54.840 0.177 0.000 0.901 169 L CB -0.743 41.401 42.059 0.142 0.000 1.098 169 L HN -0.075 nan 8.230 nan 0.000 0.456 170 Y N 0.789 121.165 120.300 0.127 0.000 2.062 170 Y HA -0.417 4.134 4.550 0.002 0.000 0.273 170 Y C 2.184 178.238 175.900 0.256 0.000 1.206 170 Y CA 2.227 60.432 58.100 0.174 0.000 1.125 170 Y CB -0.352 38.105 38.460 -0.005 0.000 0.951 170 Y HN 0.175 nan 8.280 nan 0.000 0.501 171 Y N -1.163 119.334 120.300 0.328 0.000 2.516 171 Y HA 0.032 4.583 4.550 0.001 0.000 0.291 171 Y C 0.699 176.674 175.900 0.126 0.000 1.131 171 Y CA -0.368 57.853 58.100 0.201 0.000 1.281 171 Y CB 0.103 38.682 38.460 0.198 0.000 1.013 171 Y HN -0.207 nan 8.280 nan 0.000 0.554 172 V N 3.162 123.246 119.914 0.283 0.000 2.555 172 V HA -0.012 4.109 4.120 0.002 0.000 0.286 172 V C 0.060 176.236 176.094 0.136 0.000 1.044 172 V CA -0.660 61.741 62.300 0.168 0.000 1.026 172 V CB 0.755 32.642 31.823 0.105 0.000 0.981 172 V HN 0.157 nan 8.190 nan 0.000 0.480 173 K N 4.640 125.083 120.400 0.072 0.000 2.118 173 K HA 0.484 4.805 4.320 0.002 0.000 0.267 173 K C 0.971 177.504 176.600 -0.111 0.000 0.991 173 K CA -0.816 55.500 56.287 0.047 0.000 0.916 173 K CB 1.684 34.212 32.500 0.046 0.000 1.041 173 K HN 0.407 nan 8.250 nan 0.000 0.455 174 R N 1.143 121.521 120.500 -0.204 0.000 2.119 174 R HA -0.231 4.110 4.340 0.002 0.000 0.246 174 R C 2.016 178.189 176.300 -0.211 0.000 1.146 174 R CA 2.614 58.465 56.100 -0.415 0.000 0.962 174 R CB -0.463 29.721 30.300 -0.194 0.000 0.863 174 R HN 0.965 nan 8.270 nan 0.000 0.442 175 S N 0.170 115.812 115.700 -0.097 0.000 2.370 175 S HA -0.178 4.293 4.470 0.002 0.000 0.226 175 S C 1.671 176.245 174.600 -0.043 0.000 1.033 175 S CA 1.529 59.697 58.200 -0.053 0.000 1.011 175 S CB -0.291 62.897 63.200 -0.019 0.000 0.852 175 S HN 0.506 nan 8.310 nan 0.000 0.457 176 E N 0.790 120.969 120.200 -0.035 0.000 2.150 176 E HA -0.020 4.331 4.350 0.002 0.000 0.193 176 E C 2.066 178.674 176.600 0.012 0.000 0.985 176 E CA 0.972 57.376 56.400 0.006 0.000 0.814 176 E CB -0.237 29.477 29.700 0.023 0.000 0.752 176 E HN 0.454 nan 8.360 nan 0.000 0.466 177 I N 1.598 122.116 120.570 -0.087 0.000 2.163 177 I HA -0.253 3.918 4.170 0.002 0.000 0.243 177 I C 2.154 178.209 176.117 -0.103 0.000 1.085 177 I CA 1.578 62.798 61.300 -0.133 0.000 1.347 177 I CB -0.926 36.896 38.000 -0.297 0.000 1.044 177 I HN 0.163 nan 8.210 nan 0.000 0.408 178 E N 0.384 120.497 120.200 -0.146 0.000 2.110 178 E HA -0.209 4.142 4.350 0.002 0.000 0.193 178 E C 2.108 178.709 176.600 0.001 0.000 0.988 178 E CA 1.038 57.349 56.400 -0.147 0.000 0.804 178 E CB 0.018 29.652 29.700 -0.110 0.000 0.745 178 E HN 0.516 nan 8.360 nan 0.000 0.458 179 E N -0.052 120.178 120.200 0.051 0.000 2.046 179 E HA -0.192 4.159 4.350 0.002 0.000 0.190 179 E C 1.881 178.593 176.600 0.186 0.000 0.982 179 E CA 0.733 57.196 56.400 0.105 0.000 0.800 179 E CB -0.202 29.535 29.700 0.061 0.000 0.756 179 E HN 0.309 nan 8.360 nan 0.000 0.449 180 Y N 1.684 122.027 120.300 0.071 0.000 2.040 180 Y HA -0.349 4.202 4.550 0.002 0.000 0.275 180 Y C 2.384 178.388 175.900 0.175 0.000 1.171 180 Y CA 2.057 60.240 58.100 0.139 0.000 1.123 180 Y CB -0.371 38.135 38.460 0.077 0.000 0.963 180 Y HN 0.017 nan 8.280 nan 0.000 0.493 181 A N 0.126 123.161 122.820 0.358 0.000 1.908 181 A HA -0.280 4.041 4.320 0.002 0.000 0.218 181 A C 2.287 180.074 177.584 0.338 0.000 1.181 181 A CA 2.171 54.393 52.037 0.309 0.000 0.627 181 A CB -0.854 18.146 19.000 0.001 0.000 0.818 181 A HN 0.588 nan 8.150 nan 0.000 0.445 182 K N -1.699 118.878 120.400 0.296 0.000 2.025 182 K HA -0.135 4.186 4.320 0.002 0.000 0.207 182 K C 1.747 178.477 176.600 0.217 0.000 1.049 182 K CA 1.526 57.984 56.287 0.286 0.000 0.933 182 K CB -0.330 32.317 32.500 0.246 0.000 0.714 182 K HN 0.364 nan 8.250 nan 0.000 0.438 183 F N 1.644 121.613 119.950 0.031 0.000 2.408 183 F HA -0.052 4.476 4.527 0.002 0.000 0.300 183 F C 0.817 176.580 175.800 -0.061 0.000 1.090 183 F CA 1.264 59.245 58.000 -0.031 0.000 1.427 183 F CB 0.267 39.218 39.000 -0.083 0.000 1.070 183 F HN -0.057 nan 8.300 nan 0.000 0.549 184 K N -0.384 119.915 120.400 -0.169 0.000 2.506 184 K HA 0.291 4.612 4.320 0.002 0.000 0.204 184 K C 0.712 177.282 176.600 -0.051 0.000 1.045 184 K CA 0.352 56.491 56.287 -0.245 0.000 1.074 184 K CB 0.443 32.805 32.500 -0.230 0.000 0.842 184 K HN 0.121 nan 8.250 nan 0.000 0.514 185 G N 2.566 111.379 108.800 0.022 0.000 2.370 185 G HA2 -0.264 3.697 3.960 0.002 0.000 0.293 185 G HA3 -0.264 3.697 3.960 0.002 0.000 0.293 185 G C -0.178 174.814 174.900 0.153 0.000 0.992 185 G CA 0.199 45.342 45.100 0.073 0.000 1.247 185 G HN 0.187 nan 8.290 nan 0.000 0.505 186 L N -0.193 121.200 121.223 0.284 0.000 2.344 186 L HA 0.662 5.003 4.340 0.002 0.000 0.272 186 L C 1.015 178.104 176.870 0.365 0.000 1.035 186 L CA -1.065 54.013 54.840 0.396 0.000 0.807 186 L CB 1.364 43.726 42.059 0.505 0.000 1.237 186 L HN 0.295 nan 8.230 nan 0.000 0.442 187 R N 1.261 121.984 120.500 0.371 0.000 2.514 187 R HA 0.547 4.888 4.340 0.002 0.000 0.301 187 R C -1.238 175.285 176.300 0.371 0.000 0.962 187 R CA -0.535 55.654 56.100 0.148 0.000 0.882 187 R CB 1.771 32.207 30.300 0.227 0.000 1.143 187 R HN 0.637 nan 8.270 nan 0.000 0.452 188 W N 0.137 121.389 121.300 -0.080 0.000 3.307 188 W HA 0.651 5.312 4.660 0.002 0.000 0.376 188 W C -1.508 174.784 176.519 -0.378 0.000 1.113 188 W CA -1.013 56.260 57.345 -0.120 0.000 1.087 188 W CB -0.016 29.406 29.460 -0.063 0.000 1.511 188 W HN 0.093 nan 8.180 nan 0.000 0.604 189 V N 1.911 121.923 119.914 0.163 0.000 2.612 189 V HA 0.271 4.392 4.120 0.002 0.000 0.301 189 V C -0.338 175.822 176.094 0.110 0.000 1.046 189 V CA -1.003 61.292 62.300 -0.009 0.000 0.946 189 V CB 1.205 33.059 31.823 0.053 0.000 1.003 189 V HN 0.492 nan 8.190 nan 0.000 0.459 190 E N 2.014 122.202 120.200 -0.021 0.000 2.529 190 E HA 0.011 4.362 4.350 0.002 0.000 0.259 190 E C 0.153 176.767 176.600 0.023 0.000 0.966 190 E CA 0.149 56.548 56.400 -0.002 0.000 0.937 190 E CB 0.074 29.743 29.700 -0.053 0.000 0.923 190 E HN 0.641 nan 8.360 nan 0.000 0.468 191 D N 2.361 122.779 120.400 0.031 0.000 2.350 191 D HA -0.131 4.510 4.640 0.002 0.000 0.216 191 D C 0.301 176.565 176.300 -0.060 0.000 0.968 191 D CA 0.554 54.549 54.000 -0.008 0.000 0.894 191 D CB -0.168 40.625 40.800 -0.012 0.000 0.909 191 D HN 0.691 nan 8.370 nan 0.000 0.520 192 E N -0.134 120.018 120.200 -0.081 0.000 2.052 192 E HA -0.322 4.029 4.350 0.002 0.000 0.203 192 E C 0.246 176.791 176.600 -0.092 0.000 1.371 192 E CA 1.183 57.528 56.400 -0.093 0.000 0.698 192 E CB -0.936 28.730 29.700 -0.055 0.000 1.071 192 E HN 0.452 nan 8.360 nan 0.000 0.329 193 T N -3.964 110.515 114.554 -0.124 0.000 3.664 193 T HA 0.003 4.354 4.350 0.002 0.000 0.301 193 T C 0.682 175.323 174.700 -0.099 0.000 0.877 193 T CA 0.207 62.260 62.100 -0.079 0.000 0.864 193 T CB -0.666 68.178 68.868 -0.041 0.000 1.209 193 T HN 0.149 nan 8.240 nan 0.000 0.764 194 N N 0.374 118.934 118.700 -0.233 0.000 2.659 194 N HA 0.022 4.763 4.740 0.002 0.000 0.194 194 N C 0.611 175.882 175.510 -0.398 0.000 1.140 194 N CA 1.345 54.226 53.050 -0.282 0.000 0.936 194 N CB -0.479 37.729 38.487 -0.464 0.000 0.970 194 N HN 0.811 nan 8.380 nan 0.000 0.449 195 Y N -2.342 117.903 120.300 -0.092 0.000 2.435 195 Y HA 0.281 4.832 4.550 0.001 0.000 0.270 195 Y C 0.262 176.124 175.900 -0.064 0.000 1.093 195 Y CA -0.805 57.202 58.100 -0.156 0.000 1.226 195 Y CB 0.314 38.706 38.460 -0.113 0.000 1.289 195 Y HN -0.076 nan 8.280 nan 0.000 0.529 196 E N 2.067 122.338 120.200 0.118 0.000 2.311 196 E HA -0.011 4.340 4.350 0.002 0.000 0.285 196 E C 1.025 177.674 176.600 0.081 0.000 1.122 196 E CA 0.113 56.562 56.400 0.082 0.000 1.145 196 E CB -0.116 29.614 29.700 0.050 0.000 1.066 196 E HN 0.197 nan 8.360 nan 0.000 0.461 197 V N 1.368 121.331 119.914 0.083 0.000 2.828 197 V HA -0.309 3.812 4.120 0.002 0.000 0.260 197 V C 1.992 178.115 176.094 0.048 0.000 1.101 197 V CA 1.889 64.236 62.300 0.078 0.000 1.123 197 V CB -0.699 31.161 31.823 0.060 0.000 0.704 197 V HN 0.580 nan 8.190 nan 0.000 0.493 198 S N -0.233 115.490 115.700 0.038 0.000 2.447 198 S HA 0.040 4.511 4.470 0.002 0.000 0.233 198 S C 0.836 175.447 174.600 0.019 0.000 1.006 198 S CA 0.575 58.790 58.200 0.024 0.000 0.957 198 S CB -0.529 62.684 63.200 0.021 0.000 0.773 198 S HN 0.558 nan 8.310 nan 0.000 0.507 199 I N 3.033 123.617 120.570 0.024 0.000 2.379 199 I HA 0.200 4.371 4.170 0.002 0.000 0.290 199 I C -1.640 174.481 176.117 0.007 0.000 1.063 199 I CA -2.335 58.972 61.300 0.011 0.000 1.351 199 I CB 1.155 39.162 38.000 0.013 0.000 1.410 199 I HN -0.055 nan 8.210 nan 0.000 0.505 200 P HA -0.260 nan 4.420 nan 0.000 0.218 200 P C 1.689 178.972 177.300 -0.027 0.000 1.165 200 P CA 1.548 64.636 63.100 -0.020 0.000 0.922 200 P CB 0.066 31.744 31.700 -0.038 0.000 0.794 201 R N -0.426 120.050 120.500 -0.041 0.000 2.119 201 R HA -0.194 4.147 4.340 0.002 0.000 0.246 201 R C 2.054 178.325 176.300 -0.047 0.000 1.146 201 R CA 2.231 58.299 56.100 -0.054 0.000 0.962 201 R CB -0.674 29.592 30.300 -0.057 0.000 0.863 201 R HN 0.311 nan 8.270 nan 0.000 0.442 202 N N -0.460 118.237 118.700 -0.005 0.000 2.216 202 N HA -0.175 4.566 4.740 0.002 0.000 0.183 202 N C 1.880 177.430 175.510 0.067 0.000 1.017 202 N CA 0.746 53.827 53.050 0.051 0.000 0.861 202 N CB -0.171 38.406 38.487 0.151 0.000 0.986 202 N HN 0.232 nan 8.380 nan 0.000 0.428 203 R N 1.121 121.650 120.500 0.047 0.000 2.091 203 R HA -0.103 4.238 4.340 0.002 0.000 0.238 203 R C 2.000 178.304 176.300 0.007 0.000 1.136 203 R CA 1.128 57.254 56.100 0.043 0.000 0.959 203 R CB -0.031 30.282 30.300 0.022 0.000 0.856 203 R HN 0.114 nan 8.270 nan 0.000 0.437 204 I N 0.736 121.287 120.570 -0.031 0.000 2.163 204 I HA -0.231 3.940 4.170 0.002 0.000 0.240 204 I C 2.561 178.616 176.117 -0.104 0.000 1.081 204 I CA 1.346 62.607 61.300 -0.065 0.000 1.353 204 I CB -1.277 36.675 38.000 -0.080 0.000 1.054 204 I HN 0.288 nan 8.210 nan 0.000 0.407 205 R N 0.110 120.516 120.500 -0.157 0.000 2.097 205 R HA -0.208 4.133 4.340 0.002 0.000 0.236 205 R C 2.388 178.481 176.300 -0.345 0.000 1.135 205 R CA 1.835 57.754 56.100 -0.302 0.000 0.934 205 R CB -0.192 29.832 30.300 -0.461 0.000 0.846 205 R HN 0.439 nan 8.270 nan 0.000 0.431 206 H N -1.040 118.031 119.070 0.002 0.000 2.520 206 H HA 0.147 4.704 4.556 0.001 0.000 0.279 206 H C 1.944 177.275 175.328 0.006 0.000 0.990 206 H CA 0.545 56.602 56.048 0.015 0.000 1.288 206 H CB 0.389 30.177 29.762 0.043 0.000 1.446 206 H HN 0.148 nan 8.280 nan 0.000 0.538 207 R N 0.327 120.881 120.500 0.090 0.000 2.038 207 R HA 0.062 4.403 4.340 0.002 0.000 0.214 207 R C 2.503 178.808 176.300 0.007 0.000 1.249 207 R CA 0.375 56.503 56.100 0.047 0.000 1.025 207 R CB -0.778 29.544 30.300 0.038 0.000 0.911 207 R HN 0.022 nan 8.270 nan 0.000 0.456 208 V N 3.079 122.984 119.914 -0.015 0.000 2.214 208 V HA -0.287 3.834 4.120 0.002 0.000 0.247 208 V C 2.584 178.644 176.094 -0.057 0.000 1.051 208 V CA 2.007 64.282 62.300 -0.041 0.000 1.003 208 V CB -0.640 31.148 31.823 -0.058 0.000 0.635 208 V HN 0.171 nan 8.190 nan 0.000 0.447 209 I N 0.195 120.718 120.570 -0.079 0.000 2.087 209 I HA -0.216 3.955 4.170 0.002 0.000 0.240 209 I C 0.279 176.363 176.117 -0.056 0.000 1.054 209 I CA 2.346 63.593 61.300 -0.089 0.000 1.311 209 I CB -3.019 34.914 38.000 -0.111 0.000 1.024 209 I HN 0.354 nan 8.210 nan 0.000 0.402 210 P HA -0.167 nan 4.420 nan 0.000 0.217 210 P C 1.672 178.965 177.300 -0.012 0.000 1.151 210 P CA 1.476 64.571 63.100 -0.010 0.000 0.849 210 P CB -0.012 31.700 31.700 0.019 0.000 0.787 211 E N -0.609 119.581 120.200 -0.017 0.000 2.047 211 E HA -0.085 4.266 4.350 0.002 0.000 0.191 211 E C 2.133 178.717 176.600 -0.027 0.000 0.987 211 E CA 0.956 57.346 56.400 -0.018 0.000 0.799 211 E CB -0.925 28.764 29.700 -0.018 0.000 0.752 211 E HN 0.269 nan 8.360 nan 0.000 0.449 212 L N 0.758 121.955 121.223 -0.042 0.000 2.081 212 L HA -0.195 4.146 4.340 0.002 0.000 0.212 212 L C 2.287 179.135 176.870 -0.038 0.000 1.080 212 L CA 1.261 56.071 54.840 -0.050 0.000 0.754 212 L CB -0.444 41.569 42.059 -0.076 0.000 0.893 212 L HN 0.027 nan 8.230 nan 0.000 0.433 213 K N -0.084 120.296 120.400 -0.034 0.000 2.574 213 K HA -0.067 4.254 4.320 0.002 0.000 0.193 213 K C 1.805 178.396 176.600 -0.015 0.000 1.035 213 K CA 0.447 56.720 56.287 -0.023 0.000 0.982 213 K CB 0.024 32.512 32.500 -0.020 0.000 0.795 213 K HN 0.327 nan 8.250 nan 0.000 0.491 214 R N -0.049 120.442 120.500 -0.015 0.000 2.300 214 R HA 0.156 4.497 4.340 0.002 0.000 0.199 214 R C 1.585 177.879 176.300 -0.011 0.000 0.920 214 R CA 0.397 56.492 56.100 -0.010 0.000 1.046 214 R CB 0.279 30.574 30.300 -0.008 0.000 0.984 214 R HN 0.199 nan 8.270 nan 0.000 0.493 215 I N -0.642 119.919 120.570 -0.015 0.000 3.300 215 I HA 0.021 4.192 4.170 0.002 0.000 0.279 215 I C 0.269 176.379 176.117 -0.012 0.000 1.172 215 I CA 0.201 61.492 61.300 -0.014 0.000 1.431 215 I CB 0.285 38.274 38.000 -0.019 0.000 1.240 215 I HN -0.060 nan 8.210 nan 0.000 0.453 216 N N 1.028 119.719 118.700 -0.014 0.000 2.609 216 N HA 0.050 4.791 4.740 0.002 0.000 0.268 216 N C 0.448 175.952 175.510 -0.009 0.000 1.106 216 N CA -0.191 52.853 53.050 -0.010 0.000 0.823 216 N CB 0.931 39.413 38.487 -0.009 0.000 1.263 216 N HN 0.074 nan 8.380 nan 0.000 0.533 217 E N 3.099 123.295 120.200 -0.006 0.000 2.171 217 E HA -0.160 4.191 4.350 0.002 0.000 0.197 217 E C -0.438 176.160 176.600 -0.003 0.000 0.997 217 E CA 1.664 58.061 56.400 -0.005 0.000 0.810 217 E CB -0.234 29.464 29.700 -0.003 0.000 0.738 217 E HN 0.693 nan 8.360 nan 0.000 0.467 218 N N 0.351 119.052 118.700 0.001 0.000 2.758 218 N HA 0.100 4.841 4.740 0.002 0.000 0.293 218 N C 0.387 175.906 175.510 0.015 0.000 1.273 218 N CA -0.349 52.705 53.050 0.007 0.000 1.022 218 N CB 0.335 38.825 38.487 0.006 0.000 1.334 218 N HN 0.084 nan 8.380 nan 0.000 0.519 219 L N 0.992 122.220 121.223 0.009 0.000 1.989 219 L HA -0.193 4.148 4.340 0.002 0.000 0.211 219 L C 1.792 178.699 176.870 0.062 0.000 1.071 219 L CA 2.043 56.892 54.840 0.015 0.000 0.749 219 L CB -0.242 41.800 42.059 -0.030 0.000 0.890 219 L HN 0.193 nan 8.230 nan 0.000 0.431 220 E N -0.124 120.106 120.200 0.049 0.000 2.070 220 E HA -0.235 4.116 4.350 0.002 0.000 0.197 220 E C 1.936 178.620 176.600 0.139 0.000 1.004 220 E CA 1.717 58.181 56.400 0.107 0.000 0.805 220 E CB -0.431 29.311 29.700 0.070 0.000 0.744 220 E HN 0.553 nan 8.360 nan 0.000 0.451 221 D N -0.198 120.244 120.400 0.070 0.000 2.097 221 D HA -0.120 4.521 4.640 0.002 0.000 0.195 221 D C 1.983 178.305 176.300 0.037 0.000 0.989 221 D CA 1.515 55.536 54.000 0.036 0.000 0.827 221 D CB -0.619 40.188 40.800 0.011 0.000 0.966 221 D HN 0.140 nan 8.370 nan 0.000 0.456 222 T N 0.887 115.473 114.554 0.053 0.000 2.622 222 T HA -0.194 4.157 4.350 0.002 0.000 0.266 222 T C 1.715 176.459 174.700 0.073 0.000 1.047 222 T CA 1.118 63.247 62.100 0.048 0.000 1.159 222 T CB -0.594 68.305 68.868 0.051 0.000 0.863 222 T HN 0.137 nan 8.240 nan 0.000 0.422 223 F N 1.751 121.679 119.950 -0.037 0.000 2.126 223 F HA -0.112 4.415 4.527 0.001 0.000 0.299 223 F C 1.959 177.737 175.800 -0.036 0.000 1.096 223 F CA 0.901 58.876 58.000 -0.042 0.000 1.255 223 F CB -0.603 38.365 39.000 -0.053 0.000 0.997 223 F HN 0.075 nan 8.300 nan 0.000 0.479 224 L N 1.211 122.367 121.223 -0.110 0.000 2.042 224 L HA -0.202 4.139 4.340 0.002 0.000 0.210 224 L C 2.234 178.986 176.870 -0.196 0.000 1.076 224 L CA 1.921 56.635 54.840 -0.211 0.000 0.749 224 L CB -1.103 40.934 42.059 -0.037 0.000 0.893 224 L HN 0.138 nan 8.230 nan 0.000 0.432 225 K N -1.001 119.325 120.400 -0.124 0.000 2.063 225 K HA -0.234 4.087 4.320 0.002 0.000 0.208 225 K C 2.147 178.674 176.600 -0.121 0.000 1.048 225 K CA 2.000 58.230 56.287 -0.095 0.000 0.928 225 K CB -0.363 32.101 32.500 -0.060 0.000 0.713 225 K HN 0.433 nan 8.250 nan 0.000 0.442 226 M N 0.938 120.438 119.600 -0.167 0.000 2.117 226 M HA -0.176 4.305 4.480 0.002 0.000 0.262 226 M C 1.939 178.114 176.300 -0.209 0.000 1.065 226 M CA 1.502 56.705 55.300 -0.162 0.000 1.114 226 M CB 0.033 32.548 32.600 -0.143 0.000 1.361 226 M HN -0.049 nan 8.290 nan 0.000 0.408 227 V N 1.160 120.855 119.914 -0.364 0.000 2.261 227 V HA -0.322 3.799 4.120 0.002 0.000 0.246 227 V C 2.241 178.260 176.094 -0.124 0.000 1.047 227 V CA 2.129 64.251 62.300 -0.297 0.000 1.015 227 V CB -0.866 30.709 31.823 -0.412 0.000 0.642 227 V HN 0.501 nan 8.190 nan 0.000 0.446 228 K N -0.278 120.074 120.400 -0.080 0.000 2.059 228 K HA -0.216 4.105 4.320 0.002 0.000 0.212 228 K C 2.030 178.610 176.600 -0.034 0.000 1.050 228 K CA 1.875 58.149 56.287 -0.021 0.000 0.927 228 K CB -0.577 31.920 32.500 -0.005 0.000 0.714 228 K HN 0.369 nan 8.250 nan 0.000 0.447 229 V N 1.857 121.740 119.914 -0.051 0.000 2.270 229 V HA -0.235 3.886 4.120 0.002 0.000 0.245 229 V C 2.305 178.381 176.094 -0.030 0.000 1.043 229 V CA 1.612 63.889 62.300 -0.038 0.000 1.014 229 V CB -0.449 31.350 31.823 -0.040 0.000 0.645 229 V HN 0.286 nan 8.190 nan 0.000 0.447 230 L N -0.594 120.603 121.223 -0.043 0.000 2.083 230 L HA -0.189 4.152 4.340 0.002 0.000 0.209 230 L C 2.830 179.688 176.870 -0.020 0.000 1.083 230 L CA 1.602 56.425 54.840 -0.029 0.000 0.752 230 L CB -0.639 41.395 42.059 -0.043 0.000 0.899 230 L HN 0.284 nan 8.230 nan 0.000 0.433 231 R N 0.004 120.487 120.500 -0.030 0.000 2.083 231 R HA -0.194 4.147 4.340 0.002 0.000 0.237 231 R C 2.432 178.732 176.300 0.000 0.000 1.137 231 R CA 1.595 57.683 56.100 -0.020 0.000 0.951 231 R CB -0.570 29.716 30.300 -0.023 0.000 0.851 231 R HN 0.370 nan 8.270 nan 0.000 0.434 232 A N 1.450 124.272 122.820 0.003 0.000 1.902 232 A HA -0.170 4.151 4.320 0.002 0.000 0.217 232 A C 1.900 179.518 177.584 0.057 0.000 1.181 232 A CA 1.300 53.349 52.037 0.021 0.000 0.623 232 A CB -0.326 18.675 19.000 0.001 0.000 0.818 232 A HN 0.308 nan 8.150 nan 0.000 0.443 233 E N -0.754 119.473 120.200 0.045 0.000 2.204 233 E HA -0.180 4.171 4.350 0.002 0.000 0.195 233 E C 2.163 178.833 176.600 0.117 0.000 0.990 233 E CA 0.608 57.060 56.400 0.086 0.000 0.821 233 E CB -0.168 29.562 29.700 0.049 0.000 0.750 233 E HN 0.412 nan 8.360 nan 0.000 0.477 234 R N 1.212 121.750 120.500 0.062 0.000 2.080 234 R HA -0.064 4.277 4.340 0.002 0.000 0.222 234 R C 2.090 178.414 176.300 0.039 0.000 1.107 234 R CA 0.756 56.877 56.100 0.034 0.000 0.980 234 R CB -0.114 30.186 30.300 -0.000 0.000 0.879 234 R HN 0.208 nan 8.270 nan 0.000 0.439 235 E N -0.343 119.888 120.200 0.053 0.000 2.070 235 E HA -0.242 4.109 4.350 0.002 0.000 0.197 235 E C 1.796 178.448 176.600 0.087 0.000 1.004 235 E CA 1.506 57.937 56.400 0.053 0.000 0.805 235 E CB -0.251 29.482 29.700 0.056 0.000 0.744 235 E HN 0.173 nan 8.360 nan 0.000 0.451 236 F N 1.420 121.361 119.950 -0.015 0.000 2.069 236 F HA -0.215 4.312 4.527 0.001 0.000 0.298 236 F C 2.071 177.866 175.800 -0.008 0.000 1.113 236 F CA 1.547 59.541 58.000 -0.010 0.000 1.214 236 F CB -0.581 38.413 39.000 -0.010 0.000 0.978 236 F HN 0.008 nan 8.300 nan 0.000 0.474 237 L N 0.027 121.175 121.223 -0.124 0.000 2.013 237 L HA -0.263 4.078 4.340 0.002 0.000 0.212 237 L C 2.447 179.201 176.870 -0.193 0.000 1.073 237 L CA 1.950 56.661 54.840 -0.214 0.000 0.753 237 L CB -0.920 41.103 42.059 -0.060 0.000 0.890 237 L HN 0.219 nan 8.230 nan 0.000 0.432 238 E N 0.026 120.161 120.200 -0.108 0.000 2.033 238 E HA -0.263 4.088 4.350 0.002 0.000 0.199 238 E C 2.071 178.611 176.600 -0.100 0.000 1.011 238 E CA 1.696 58.047 56.400 -0.082 0.000 0.815 238 E CB -0.154 29.520 29.700 -0.044 0.000 0.755 238 E HN 0.524 nan 8.360 nan 0.000 0.451 239 E N 0.645 120.780 120.200 -0.108 0.000 2.033 239 E HA -0.237 4.114 4.350 0.002 0.000 0.199 239 E C 2.127 178.641 176.600 -0.145 0.000 1.011 239 E CA 1.172 57.514 56.400 -0.097 0.000 0.815 239 E CB -0.130 29.533 29.700 -0.062 0.000 0.755 239 E HN 0.201 nan 8.360 nan 0.000 0.451 240 E N 0.458 120.483 120.200 -0.291 0.000 2.118 240 E HA -0.188 4.163 4.350 0.002 0.000 0.195 240 E C 2.028 178.537 176.600 -0.153 0.000 0.992 240 E CA 1.050 57.287 56.400 -0.272 0.000 0.804 240 E CB -0.351 29.064 29.700 -0.476 0.000 0.741 240 E HN 0.298 nan 8.360 nan 0.000 0.458 241 A N 1.259 123.994 122.820 -0.141 0.000 1.908 241 A HA -0.245 4.076 4.320 0.002 0.000 0.218 241 A C 2.140 179.718 177.584 -0.011 0.000 1.181 241 A CA 1.647 53.638 52.037 -0.077 0.000 0.627 241 A CB -0.422 18.527 19.000 -0.085 0.000 0.818 241 A HN 0.251 nan 8.150 nan 0.000 0.445 242 Q N -0.694 119.107 119.800 0.000 0.000 2.096 242 Q HA -0.059 4.282 4.340 0.002 0.000 0.197 242 Q C 1.948 177.992 176.000 0.074 0.000 0.964 242 Q CA 1.196 57.048 55.803 0.082 0.000 0.838 242 Q CB -0.167 28.608 28.738 0.061 0.000 0.906 242 Q HN 0.606 nan 8.270 nan 0.000 0.444 243 K N 0.689 121.096 120.400 0.013 0.000 2.286 243 K HA -0.129 4.192 4.320 0.002 0.000 0.203 243 K C 1.864 178.466 176.600 0.004 0.000 1.045 243 K CA 0.841 57.128 56.287 -0.000 0.000 0.935 243 K CB 0.001 32.488 32.500 -0.022 0.000 0.737 243 K HN 0.199 nan 8.250 nan 0.000 0.460 244 L N -0.527 120.706 121.223 0.017 0.000 2.298 244 L HA -0.057 4.284 4.340 0.002 0.000 0.209 244 L C 2.097 179.007 176.870 0.066 0.000 1.084 244 L CA 0.455 55.306 54.840 0.018 0.000 0.816 244 L CB -0.056 42.005 42.059 0.003 0.000 0.967 244 L HN 0.155 nan 8.230 nan 0.000 0.460 245 Y N 2.177 122.448 120.300 -0.048 0.000 2.109 245 Y HA -0.225 4.326 4.550 0.002 0.000 0.285 245 Y C 1.853 177.727 175.900 -0.043 0.000 1.131 245 Y CA 1.534 59.606 58.100 -0.047 0.000 1.121 245 Y CB -0.255 38.189 38.460 -0.027 0.000 0.987 245 Y HN 0.112 nan 8.280 nan 0.000 0.495 246 K N 1.046 121.387 120.400 -0.098 0.000 3.358 246 K HA 0.015 4.336 4.320 0.002 0.000 0.297 246 K C 0.457 176.991 176.600 -0.109 0.000 1.064 246 K CA 0.936 57.115 56.287 -0.180 0.000 1.144 246 K CB -0.168 32.285 32.500 -0.078 0.000 1.289 246 K HN 0.600 nan 8.250 nan 0.000 0.372 247 E N -0.158 119.975 120.200 -0.111 0.000 2.370 247 E HA -0.033 4.318 4.350 0.002 0.000 0.195 247 E C 0.528 177.089 176.600 -0.065 0.000 1.001 247 E CA 0.064 56.425 56.400 -0.066 0.000 1.531 247 E CB 0.468 30.144 29.700 -0.039 0.000 2.982 247 E HN 0.189 nan 8.360 nan 0.000 1.057 248 V N 1.353 121.217 119.914 -0.084 0.000 3.085 248 V HA 0.175 4.296 4.120 0.002 0.000 0.245 248 V C 0.824 176.869 176.094 -0.082 0.000 1.114 248 V CA 0.618 62.870 62.300 -0.080 0.000 1.108 248 V CB 0.488 32.274 31.823 -0.062 0.000 0.798 248 V HN 0.009 nan 8.190 nan 0.000 0.471 249 K N 2.080 122.372 120.400 -0.180 0.000 2.276 249 K HA 0.276 4.597 4.320 0.002 0.000 0.285 249 K C -0.329 176.213 176.600 -0.097 0.000 1.062 249 K CA -0.211 55.948 56.287 -0.213 0.000 0.918 249 K CB 0.496 32.683 32.500 -0.522 0.000 1.055 249 K HN 0.098 nan 8.250 nan 0.000 0.477 250 K N 3.856 124.284 120.400 0.047 0.000 2.502 250 K HA 0.322 4.643 4.320 0.002 0.000 0.254 250 K C -0.041 176.490 176.600 -0.115 0.000 0.947 250 K CA 0.050 56.341 56.287 0.006 0.000 0.834 250 K CB 1.270 33.868 32.500 0.163 0.000 1.112 250 K HN 0.886 nan 8.250 nan 0.000 0.427 251 G N 3.717 112.451 108.800 -0.111 0.000 2.536 251 G HA2 -0.338 3.623 3.960 0.002 0.000 0.277 251 G HA3 -0.338 3.623 3.960 0.002 0.000 0.277 251 G C 0.084 174.949 174.900 -0.058 0.000 1.155 251 G CA 0.253 45.284 45.100 -0.115 0.000 0.960 251 G HN 0.752 nan 8.290 nan 0.000 0.544 252 N N 0.366 119.050 118.700 -0.027 0.000 2.338 252 N HA 0.428 5.169 4.740 0.002 0.000 0.251 252 N C -0.259 175.430 175.510 0.299 0.000 1.199 252 N CA -0.019 53.096 53.050 0.109 0.000 0.879 252 N CB 0.450 38.968 38.487 0.052 0.000 1.159 252 N HN 0.597 nan 8.380 nan 0.000 0.514 253 c N -0.146 118.555 118.600 0.168 0.000 3.157 253 c HA 0.632 5.203 4.570 0.002 0.000 0.368 253 c C -0.842 173.298 174.090 0.082 0.000 1.623 253 c CA -0.760 55.750 56.329 0.302 0.000 1.530 253 c CB 0.847 43.556 42.510 0.333 0.000 2.152 253 c HN 0.089 nan 8.230 nan 0.000 0.456 254 L N 1.535 122.879 121.223 0.202 0.000 2.408 254 L HA 0.407 4.748 4.340 0.002 0.000 0.268 254 L C -0.441 176.429 176.870 0.001 0.000 0.986 254 L CA 0.156 54.995 54.840 -0.002 0.000 0.820 254 L CB 1.325 43.266 42.059 -0.196 0.000 1.303 254 L HN 0.643 nan 8.230 nan 0.000 0.411 255 D N 2.697 122.958 120.400 -0.232 0.000 2.416 255 D HA 0.074 4.715 4.640 0.002 0.000 0.240 255 D C 1.197 177.284 176.300 -0.355 0.000 1.250 255 D CA 0.102 53.730 54.000 -0.618 0.000 0.967 255 D CB 0.945 41.411 40.800 -0.557 0.000 1.059 255 D HN 0.297 nan 8.370 nan 0.000 0.512 256 V N 5.045 124.776 119.914 -0.304 0.000 2.223 256 V HA -0.396 3.725 4.120 0.002 0.000 0.253 256 V C 2.393 178.383 176.094 -0.172 0.000 1.061 256 V CA 2.104 64.298 62.300 -0.177 0.000 1.035 256 V CB -0.506 31.232 31.823 -0.142 0.000 0.653 256 V HN 0.502 nan 8.190 nan 0.000 0.454 257 K N -0.007 120.269 120.400 -0.207 0.000 2.097 257 K HA -0.265 4.056 4.320 0.002 0.000 0.214 257 K C 2.089 178.609 176.600 -0.134 0.000 1.052 257 K CA 2.034 58.226 56.287 -0.159 0.000 0.932 257 K CB -0.417 31.977 32.500 -0.177 0.000 0.716 257 K HN 0.474 nan 8.250 nan 0.000 0.455 258 K N -0.407 119.896 120.400 -0.161 0.000 2.062 258 K HA -0.071 4.250 4.320 0.002 0.000 0.205 258 K C 2.009 178.557 176.600 -0.087 0.000 1.051 258 K CA 1.090 57.307 56.287 -0.117 0.000 0.941 258 K CB -0.148 32.276 32.500 -0.127 0.000 0.719 258 K HN 0.018 nan 8.250 nan 0.000 0.440 259 L N 1.670 122.837 121.223 -0.092 0.000 2.209 259 L HA -0.047 4.294 4.340 0.002 0.000 0.207 259 L C 2.180 179.020 176.870 -0.050 0.000 1.094 259 L CA 1.502 56.306 54.840 -0.060 0.000 0.790 259 L CB -0.215 41.813 42.059 -0.052 0.000 0.932 259 L HN -0.017 nan 8.230 nan 0.000 0.447 260 K N -0.351 120.013 120.400 -0.061 0.000 2.044 260 K HA -0.184 4.137 4.320 0.002 0.000 0.210 260 K C 0.935 177.512 176.600 -0.039 0.000 1.049 260 K CA 1.616 57.874 56.287 -0.049 0.000 0.927 260 K CB 0.005 32.470 32.500 -0.058 0.000 0.713 260 K HN 0.264 nan 8.250 nan 0.000 0.443 261 E N 1.103 121.278 120.200 -0.042 0.000 2.335 261 E HA 0.046 4.397 4.350 0.002 0.000 0.191 261 E C -0.455 176.129 176.600 -0.026 0.000 1.077 261 E CA 0.225 56.606 56.400 -0.032 0.000 1.010 261 E CB 0.507 30.187 29.700 -0.034 0.000 1.141 261 E HN 0.138 nan 8.360 nan 0.000 0.452 262 K N 0.837 121.221 120.400 -0.026 0.000 2.118 262 K HA 0.412 4.733 4.320 0.002 0.000 0.254 262 K C -2.540 174.051 176.600 -0.015 0.000 0.961 262 K CA -2.630 53.644 56.287 -0.021 0.000 0.876 262 K CB 0.738 33.223 32.500 -0.025 0.000 1.077 262 K HN -0.194 nan 8.250 nan 0.000 0.440 263 P HA -0.106 nan 4.420 nan 0.000 0.259 263 P C 0.914 178.211 177.300 -0.005 0.000 1.163 263 P CA 0.025 63.123 63.100 -0.004 0.000 0.760 263 P CB 0.350 32.049 31.700 -0.002 0.000 0.762 264 L N 5.485 126.709 121.223 0.001 0.000 2.051 264 L HA -0.294 4.047 4.340 0.002 0.000 0.214 264 L C 2.091 178.964 176.870 0.005 0.000 1.076 264 L CA 2.575 57.417 54.840 0.004 0.000 0.758 264 L CB -1.338 40.729 42.059 0.013 0.000 0.890 264 L HN 0.447 nan 8.230 nan 0.000 0.433 265 A N -1.448 121.376 122.820 0.007 0.000 1.933 265 A HA -0.143 4.178 4.320 0.002 0.000 0.218 265 A C 2.091 179.666 177.584 -0.015 0.000 1.175 265 A CA 1.855 53.894 52.037 0.004 0.000 0.628 265 A CB -0.635 18.370 19.000 0.008 0.000 0.814 265 A HN 0.427 nan 8.150 nan 0.000 0.444 266 L N -0.535 120.674 121.223 -0.024 0.000 2.162 266 L HA -0.052 4.289 4.340 0.002 0.000 0.205 266 L C 2.572 179.429 176.870 -0.022 0.000 1.086 266 L CA 1.463 56.282 54.840 -0.036 0.000 0.778 266 L CB -0.875 41.157 42.059 -0.045 0.000 0.928 266 L HN 0.430 nan 8.230 nan 0.000 0.446 267 Q N -0.624 119.167 119.800 -0.015 0.000 2.077 267 Q HA -0.250 4.091 4.340 0.002 0.000 0.206 267 Q C 2.361 178.356 176.000 -0.009 0.000 0.989 267 Q CA 1.829 57.625 55.803 -0.010 0.000 0.853 267 Q CB -0.150 28.581 28.738 -0.012 0.000 0.907 267 Q HN 0.452 nan 8.270 nan 0.000 0.418 268 R N -0.033 120.459 120.500 -0.012 0.000 2.062 268 R HA -0.046 4.295 4.340 0.002 0.000 0.231 268 R C 2.375 178.663 176.300 -0.019 0.000 1.136 268 R CA 0.852 56.943 56.100 -0.015 0.000 0.948 268 R CB -0.164 30.134 30.300 -0.003 0.000 0.845 268 R HN 0.120 nan 8.270 nan 0.000 0.430 269 R N 0.490 120.975 120.500 -0.027 0.000 2.113 269 R HA -0.165 4.176 4.340 0.002 0.000 0.244 269 R C 2.271 178.532 176.300 -0.065 0.000 1.142 269 R CA 1.453 57.525 56.100 -0.046 0.000 0.953 269 R CB -0.999 29.268 30.300 -0.056 0.000 0.860 269 R HN 0.161 nan 8.270 nan 0.000 0.438 270 V N 1.767 121.654 119.914 -0.045 0.000 2.229 270 V HA -0.229 3.892 4.120 0.002 0.000 0.243 270 V C 2.566 178.655 176.094 -0.008 0.000 1.042 270 V CA 1.618 63.892 62.300 -0.044 0.000 1.000 270 V CB -0.497 31.347 31.823 0.035 0.000 0.637 270 V HN 0.170 nan 8.190 nan 0.000 0.446 271 I N 0.105 120.707 120.570 0.053 0.000 2.181 271 I HA -0.353 3.818 4.170 0.002 0.000 0.247 271 I C 2.683 178.853 176.117 0.089 0.000 1.081 271 I CA 2.058 63.431 61.300 0.121 0.000 1.340 271 I CB -1.149 36.885 38.000 0.056 0.000 1.036 271 I HN 0.385 nan 8.210 nan 0.000 0.417 272 R N 0.550 121.055 120.500 0.009 0.000 2.091 272 R HA -0.160 4.181 4.340 0.002 0.000 0.238 272 R C 2.339 178.620 176.300 -0.030 0.000 1.136 272 R CA 1.193 57.285 56.100 -0.014 0.000 0.959 272 R CB -0.238 30.044 30.300 -0.031 0.000 0.856 272 R HN 0.413 nan 8.270 nan 0.000 0.437 273 K N 0.001 120.331 120.400 -0.116 0.000 2.057 273 K HA -0.133 4.188 4.320 0.002 0.000 0.206 273 K C 1.887 178.434 176.600 -0.087 0.000 1.050 273 K CA 1.249 57.389 56.287 -0.246 0.000 0.935 273 K CB -0.207 31.891 32.500 -0.670 0.000 0.715 273 K HN 0.148 nan 8.250 nan 0.000 0.439 274 F N 2.193 122.045 119.950 -0.162 0.000 1.983 274 F HA -0.230 4.298 4.527 0.001 0.000 0.295 274 F C 2.329 178.271 175.800 0.237 0.000 1.197 274 F CA 1.450 59.533 58.000 0.138 0.000 1.165 274 F CB -0.220 38.916 39.000 0.227 0.000 0.970 274 F HN -0.084 nan 8.300 nan 0.000 0.488 275 I N -0.208 120.420 120.570 0.096 0.000 2.502 275 I HA -0.034 4.137 4.170 0.002 0.000 0.258 275 I C 1.385 177.535 176.117 0.054 0.000 1.172 275 I CA 1.191 62.464 61.300 -0.045 0.000 1.430 275 I CB -1.534 36.378 38.000 -0.147 0.000 1.086 275 I HN 0.510 nan 8.210 nan 0.000 0.440 276 G N 1.220 110.054 108.800 0.056 0.000 2.221 276 G HA2 -0.224 3.737 3.960 0.002 0.000 0.265 276 G HA3 -0.224 3.737 3.960 0.002 0.000 0.265 276 G C -0.247 174.661 174.900 0.015 0.000 1.041 276 G CA 0.306 45.426 45.100 0.034 0.000 0.807 276 G HN 0.609 nan 8.290 nan 0.000 0.502 277 E N -1.168 119.033 120.200 0.002 0.000 2.272 277 E HA 0.469 4.820 4.350 0.002 0.000 0.269 277 E C 0.564 177.163 176.600 -0.002 0.000 0.877 277 E CA -1.032 55.367 56.400 -0.002 0.000 0.755 277 E CB 1.795 31.486 29.700 -0.016 0.000 1.192 277 E HN 0.078 nan 8.360 nan 0.000 0.422 278 K N 0.745 121.151 120.400 0.010 0.000 2.379 278 K HA 0.004 4.325 4.320 0.002 0.000 0.194 278 K C 0.239 176.860 176.600 0.035 0.000 1.031 278 K CA 0.065 56.362 56.287 0.017 0.000 1.037 278 K CB 0.280 32.795 32.500 0.025 0.000 0.824 278 K HN 0.434 nan 8.250 nan 0.000 0.516 279 D N -0.109 120.310 120.400 0.032 0.000 2.487 279 D HA -0.163 4.478 4.640 0.002 0.000 0.243 279 D C 0.855 177.185 176.300 0.049 0.000 1.154 279 D CA 0.170 54.200 54.000 0.051 0.000 0.876 279 D CB 0.456 41.274 40.800 0.031 0.000 1.161 279 D HN 0.154 nan 8.370 nan 0.000 0.478 280 Y N 4.760 125.056 120.300 -0.008 0.000 2.040 280 Y HA -0.318 4.233 4.550 0.002 0.000 0.275 280 Y C 1.885 177.776 175.900 -0.014 0.000 1.171 280 Y CA 2.466 60.559 58.100 -0.013 0.000 1.123 280 Y CB -0.088 38.362 38.460 -0.015 0.000 0.963 280 Y HN 0.575 nan 8.280 nan 0.000 0.493 281 E N 0.035 120.173 120.200 -0.105 0.000 2.051 281 E HA -0.216 4.135 4.350 0.002 0.000 0.192 281 E C 2.166 178.663 176.600 -0.172 0.000 0.991 281 E CA 1.807 58.103 56.400 -0.173 0.000 0.799 281 E CB -0.187 29.512 29.700 -0.003 0.000 0.748 281 E HN 0.460 nan 8.360 nan 0.000 0.449 282 K N 0.358 120.697 120.400 -0.102 0.000 2.074 282 K HA -0.169 4.152 4.320 0.002 0.000 0.209 282 K C 2.177 178.702 176.600 -0.125 0.000 1.048 282 K CA 1.475 57.706 56.287 -0.094 0.000 0.926 282 K CB -0.243 32.219 32.500 -0.063 0.000 0.713 282 K HN 0.025 nan 8.250 nan 0.000 0.444 283 V N 1.795 121.620 119.914 -0.148 0.000 2.427 283 V HA -0.188 3.933 4.120 0.002 0.000 0.248 283 V C 2.158 178.136 176.094 -0.194 0.000 1.051 283 V CA 1.657 63.868 62.300 -0.149 0.000 1.048 283 V CB -0.355 31.385 31.823 -0.138 0.000 0.666 283 V HN 0.269 nan 8.190 nan 0.000 0.456 284 E N -0.277 119.734 120.200 -0.314 0.000 2.107 284 E HA -0.120 4.231 4.350 0.002 0.000 0.191 284 E C 2.112 178.609 176.600 -0.170 0.000 0.982 284 E CA 0.680 56.903 56.400 -0.295 0.000 0.809 284 E CB -0.373 29.053 29.700 -0.457 0.000 0.756 284 E HN 0.355 nan 8.360 nan 0.000 0.459 285 L N 0.590 121.722 121.223 -0.152 0.000 1.989 285 L HA -0.163 4.178 4.340 0.002 0.000 0.211 285 L C 2.402 179.219 176.870 -0.089 0.000 1.071 285 L CA 1.324 56.103 54.840 -0.102 0.000 0.749 285 L CB -0.806 41.198 42.059 -0.091 0.000 0.890 285 L HN -0.050 nan 8.230 nan 0.000 0.431 286 V N -0.689 119.167 119.914 -0.097 0.000 2.427 286 V HA -0.242 3.879 4.120 0.002 0.000 0.248 286 V C 2.665 178.729 176.094 -0.049 0.000 1.051 286 V CA 1.734 63.987 62.300 -0.079 0.000 1.048 286 V CB -0.696 31.072 31.823 -0.091 0.000 0.666 286 V HN 0.473 nan 8.190 nan 0.000 0.456 287 R N 1.048 121.512 120.500 -0.060 0.000 2.120 287 R HA -0.162 4.179 4.340 0.002 0.000 0.234 287 R C 2.475 178.751 176.300 -0.039 0.000 1.123 287 R CA 1.704 57.778 56.100 -0.043 0.000 0.975 287 R CB -0.307 29.955 30.300 -0.062 0.000 0.866 287 R HN 0.678 nan 8.270 nan 0.000 0.446 288 S N 0.235 115.905 115.700 -0.050 0.000 2.442 288 S HA -0.125 4.346 4.470 0.002 0.000 0.236 288 S C 1.751 176.334 174.600 -0.028 0.000 1.007 288 S CA 0.715 58.892 58.200 -0.039 0.000 0.965 288 S CB -0.208 62.967 63.200 -0.042 0.000 0.773 288 S HN 0.233 nan 8.310 nan 0.000 0.504 289 L N 1.173 122.380 121.223 -0.026 0.000 2.456 289 L HA 0.253 4.594 4.340 0.002 0.000 0.224 289 L C 1.939 178.803 176.870 -0.009 0.000 1.148 289 L CA 0.943 55.774 54.840 -0.015 0.000 0.825 289 L CB -0.769 41.284 42.059 -0.011 0.000 0.937 289 L HN 0.400 nan 8.230 nan 0.000 0.450 290 L N -1.385 119.830 121.223 -0.013 0.000 2.622 290 L HA -0.069 4.272 4.340 0.002 0.000 0.233 290 L C 1.732 178.587 176.870 -0.025 0.000 1.156 290 L CA 0.432 55.260 54.840 -0.020 0.000 0.866 290 L CB -0.238 41.808 42.059 -0.022 0.000 0.980 290 L HN 0.321 nan 8.230 nan 0.000 0.448 291 E N -0.631 119.556 120.200 -0.021 0.000 3.249 291 E HA 0.113 4.464 4.350 0.002 0.000 0.184 291 E C 0.594 177.184 176.600 -0.016 0.000 1.163 291 E CA -0.113 56.275 56.400 -0.020 0.000 1.353 291 E CB 0.259 29.948 29.700 -0.019 0.000 1.466 291 E HN 0.142 nan 8.360 nan 0.000 0.502 292 K N 0.902 121.293 120.400 -0.015 0.000 2.159 292 K HA 0.269 4.590 4.320 0.002 0.000 0.242 292 K C 0.296 176.891 176.600 -0.008 0.000 1.043 292 K CA 0.498 56.778 56.287 -0.011 0.000 0.856 292 K CB 0.318 32.809 32.500 -0.014 0.000 1.072 292 K HN 0.139 nan 8.250 nan 0.000 0.514 293 G N -1.634 107.163 108.800 -0.004 0.000 2.714 293 G HA2 0.623 4.584 3.960 0.002 0.000 0.292 293 G HA3 0.623 4.584 3.960 0.002 0.000 0.292 293 G C -0.325 174.575 174.900 0.001 0.000 1.308 293 G CA -0.224 44.877 45.100 0.002 0.000 0.964 293 G HN 0.935 nan 8.290 nan 0.000 0.484 294 G N -0.434 108.370 108.800 0.007 0.000 2.516 294 G HA2 0.249 4.210 3.960 0.002 0.000 0.220 294 G HA3 0.249 4.210 3.960 0.002 0.000 0.220 294 G C -0.108 174.791 174.900 -0.001 0.000 1.165 294 G CA 0.595 45.697 45.100 0.003 0.000 1.013 294 G HN 1.500 nan 8.290 nan 0.000 0.590 295 E N -1.826 118.366 120.200 -0.012 0.000 2.445 295 E HA 0.752 5.103 4.350 0.002 0.000 0.273 295 E C -1.338 175.238 176.600 -0.039 0.000 0.961 295 E CA -1.112 55.273 56.400 -0.026 0.000 0.807 295 E CB 2.544 32.232 29.700 -0.021 0.000 1.362 295 E HN 1.008 nan 8.360 nan 0.000 0.453 296 V N 1.276 121.153 119.914 -0.062 0.000 2.686 296 V HA 0.362 4.483 4.120 0.002 0.000 0.306 296 V C -0.988 175.058 176.094 -0.080 0.000 1.065 296 V CA -1.029 61.229 62.300 -0.070 0.000 0.894 296 V CB 1.795 33.564 31.823 -0.089 0.000 1.004 296 V HN 0.735 nan 8.190 nan 0.000 0.424 297 N N 3.785 122.448 118.700 -0.061 0.000 2.469 297 N HA 0.436 5.177 4.740 0.002 0.000 0.253 297 N C 0.229 175.705 175.510 -0.057 0.000 0.970 297 N CA -0.392 52.625 53.050 -0.055 0.000 0.940 297 N CB 1.763 40.228 38.487 -0.035 0.000 1.128 297 N HN 0.708 nan 8.380 nan 0.000 0.503 298 L N 2.488 123.670 121.223 -0.068 0.000 2.567 298 L HA 0.274 4.615 4.340 0.002 0.000 0.225 298 L C 1.553 178.400 176.870 -0.037 0.000 1.119 298 L CA 0.491 55.295 54.840 -0.060 0.000 0.871 298 L CB -0.178 41.832 42.059 -0.082 0.000 1.036 298 L HN 0.828 nan 8.230 nan 0.000 0.459 299 G N 1.266 110.048 108.800 -0.030 0.000 2.134 299 G HA2 -0.251 3.710 3.960 0.002 0.000 0.225 299 G HA3 -0.251 3.710 3.960 0.002 0.000 0.225 299 G C 0.243 175.136 174.900 -0.011 0.000 1.944 299 G CA -0.087 45.002 45.100 -0.018 0.000 1.512 299 G HN 0.317 nan 8.290 nan 0.000 0.493 300 K N 2.216 122.612 120.400 -0.008 0.000 2.307 300 K HA 0.431 4.752 4.320 0.002 0.000 0.219 300 K C 1.327 177.930 176.600 0.005 0.000 1.220 300 K CA 0.878 57.163 56.287 -0.002 0.000 1.208 300 K CB -0.519 31.980 32.500 -0.002 0.000 1.270 300 K HN 2.151 nan 8.250 nan 0.000 0.225 301 G N 1.393 110.196 108.800 0.004 0.000 2.186 301 G HA2 -0.373 3.588 3.960 0.002 0.000 0.266 301 G HA3 -0.373 3.588 3.960 0.002 0.000 0.266 301 G C -0.099 174.818 174.900 0.028 0.000 0.982 301 G CA 0.609 45.718 45.100 0.014 0.000 0.670 301 G HN 0.581 nan 8.290 nan 0.000 0.533 302 K N 0.086 120.493 120.400 0.013 0.000 2.262 302 K HA 0.611 4.932 4.320 0.002 0.000 0.282 302 K C -0.266 176.299 176.600 -0.059 0.000 1.066 302 K CA -0.018 56.271 56.287 0.003 0.000 0.901 302 K CB 1.654 34.148 32.500 -0.011 0.000 1.089 302 K HN 0.574 nan 8.250 nan 0.000 0.476 303 V N 4.611 124.469 119.914 -0.094 0.000 3.048 303 V HA 0.623 4.744 4.120 0.002 0.000 0.303 303 V C -2.275 173.671 176.094 -0.247 0.000 1.214 303 V CA -0.853 61.365 62.300 -0.137 0.000 0.984 303 V CB 1.728 33.517 31.823 -0.056 0.000 1.054 303 V HN 0.561 nan 8.190 nan 0.000 0.430 304 L N 4.453 125.523 121.223 -0.254 0.000 2.445 304 L HA 0.739 5.080 4.340 0.002 0.000 0.262 304 L C -0.593 176.212 176.870 -0.108 0.000 0.974 304 L CA -0.359 54.316 54.840 -0.275 0.000 0.822 304 L CB 2.083 43.874 42.059 -0.447 0.000 1.339 304 L HN 0.822 nan 8.230 nan 0.000 0.409 305 K N 1.453 121.833 120.400 -0.032 0.000 2.385 305 K HA 0.649 4.970 4.320 0.002 0.000 0.248 305 K C -1.094 175.539 176.600 0.055 0.000 0.955 305 K CA -0.877 55.416 56.287 0.011 0.000 0.816 305 K CB 2.293 34.808 32.500 0.024 0.000 1.250 305 K HN 0.617 nan 8.250 nan 0.000 0.434 306 R N 2.121 122.653 120.500 0.053 0.000 2.500 306 R HA 0.275 4.616 4.340 0.002 0.000 0.277 306 R C -1.065 175.291 176.300 0.094 0.000 1.026 306 R CA -0.507 55.642 56.100 0.081 0.000 1.058 306 R CB 0.863 31.193 30.300 0.050 0.000 1.078 306 R HN 0.351 nan 8.270 nan 0.000 0.509 307 K N 2.582 123.065 120.400 0.137 0.000 2.865 307 K HA 0.130 4.451 4.320 0.002 0.000 0.215 307 K C -0.969 175.735 176.600 0.173 0.000 1.120 307 K CA -0.294 56.079 56.287 0.144 0.000 1.037 307 K CB 0.604 33.200 32.500 0.160 0.000 1.233 307 K HN 0.806 nan 8.250 nan 0.000 0.577 308 E N 0.875 121.134 120.200 0.099 0.000 3.148 308 E HA -0.322 4.029 4.350 0.002 0.000 0.342 308 E C -0.511 176.092 176.600 0.004 0.000 1.461 308 E CA 2.360 58.798 56.400 0.063 0.000 1.588 308 E CB -0.470 29.289 29.700 0.099 0.000 1.798 308 E HN 0.560 nan 8.360 nan 0.000 0.512 309 R N 0.647 121.095 120.500 -0.087 0.000 3.298 309 R HA 0.411 4.752 4.340 0.002 0.000 0.249 309 R C -0.496 175.408 176.300 -0.659 0.000 1.563 309 R CA 0.323 56.218 56.100 -0.341 0.000 1.378 309 R CB -0.429 29.614 30.300 -0.428 0.000 1.250 309 R HN 0.229 nan 8.270 nan 0.000 0.580 310 W N 0.803 122.111 121.300 0.014 0.000 3.211 310 W HA 0.352 5.013 4.660 0.002 0.000 0.335 310 W C -1.452 175.099 176.519 0.052 0.000 1.113 310 W CA -1.197 56.165 57.345 0.027 0.000 1.235 310 W CB 1.832 31.311 29.460 0.031 0.000 1.365 310 W HN -0.034 nan 8.180 nan 0.000 0.476 311 L N 4.494 125.924 121.223 0.345 0.000 2.305 311 L HA 0.810 5.151 4.340 0.002 0.000 0.284 311 L C -0.791 176.329 176.870 0.417 0.000 1.013 311 L CA -0.003 55.008 54.840 0.286 0.000 0.819 311 L CB 0.676 42.873 42.059 0.229 0.000 1.227 311 L HN 0.603 nan 8.230 nan 0.000 0.417 312 c N 3.308 122.107 118.600 0.333 0.000 3.171 312 c HA 0.592 5.163 4.570 0.002 0.000 0.308 312 c C -0.081 174.171 174.090 0.270 0.000 1.334 312 c CA -0.890 55.686 56.329 0.413 0.000 1.473 312 c CB 1.571 44.263 42.510 0.303 0.000 1.866 312 c HN 0.700 nan 8.230 nan 0.000 0.465 313 F N 1.581 121.562 119.950 0.052 0.000 2.408 313 F HA 0.567 5.096 4.527 0.002 0.000 0.303 313 F C 1.081 176.880 175.800 -0.001 0.000 1.268 313 F CA 0.333 58.315 58.000 -0.029 0.000 1.218 313 F CB 0.425 39.377 39.000 -0.079 0.000 1.283 313 F HN 0.554 nan 8.300 nan 0.000 0.545 314 S N 0.000 115.808 115.700 0.180 0.000 2.498 314 S HA 0.000 4.471 4.470 0.002 0.000 0.327 314 S CA 0.000 58.258 58.200 0.097 0.000 1.107 314 S CB 0.000 63.232 63.200 0.054 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517