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 3ae0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMMDMNFKY CHKIMKKHSK SFSYAADLLP EDQRKAVWAI YAVCRKIDDS DATA SEQUENCE IDVYGDIQFL NQIKEDIQSI EKYPYEYHHF QSDRRIMMAL QHVAQHKNIA DATA SEQUENCE FQSFYNLIDT VYKDQHFTMF ETDAELFGYC YGVAGTVGEV LTPILSDHET DATA SEQUENCE HQTYDVARRL GESLQLINIL RDVGEDFENE RIYFSKQRLK QYEVDIAEVY DATA SEQUENCE QNGVNNHYID LWEYYAAIAE KDFRDVMDQI KVFSIEAQPI IELAARIYIE DATA SEQUENCE ILDEVRQANY TLHERVFVEK RKKAKLFHEI NSKY 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 T N 1.233 115.821 114.554 0.057 0.000 2.770 2 T HA 0.375 4.720 4.350 -0.009 0.000 0.281 2 T C 0.871 175.610 174.700 0.066 0.000 0.981 2 T CA -0.343 61.791 62.100 0.058 0.000 0.955 2 T CB 0.887 69.791 68.868 0.059 0.000 1.060 2 T HN 0.827 nan 8.240 nan 0.000 0.531 3 M N 0.204 119.842 119.600 0.063 0.000 2.065 3 M HA 0.027 4.501 4.480 -0.009 0.000 0.259 3 M C 2.274 178.618 176.300 0.073 0.000 1.069 3 M CA 1.918 57.256 55.300 0.063 0.000 1.110 3 M CB -0.759 31.879 32.600 0.064 0.000 1.328 3 M HN 0.794 nan 8.290 nan 0.000 0.405 4 M N 0.274 119.922 119.600 0.081 0.000 2.159 4 M HA -0.187 4.287 4.480 -0.009 0.000 0.263 4 M C 1.338 177.744 176.300 0.177 0.000 1.063 4 M CA 1.839 57.190 55.300 0.085 0.000 1.110 4 M CB -0.663 31.962 32.600 0.041 0.000 1.374 4 M HN 0.234 nan 8.290 nan 0.000 0.411 5 D N -0.163 120.334 120.400 0.162 0.000 2.133 5 D HA -0.226 4.408 4.640 -0.009 0.000 0.195 5 D C 1.995 178.424 176.300 0.215 0.000 0.997 5 D CA 1.851 55.972 54.000 0.201 0.000 0.840 5 D CB -0.371 40.504 40.800 0.124 0.000 0.947 5 D HN 0.462 nan 8.370 nan 0.000 0.452 6 M N 0.338 120.024 119.600 0.143 0.000 2.086 6 M HA -0.147 4.328 4.480 -0.009 0.000 0.261 6 M C 1.908 178.290 176.300 0.137 0.000 1.067 6 M CA 1.217 56.590 55.300 0.122 0.000 1.116 6 M CB -0.397 32.247 32.600 0.075 0.000 1.348 6 M HN 0.022 nan 8.290 nan 0.000 0.407 7 N N -0.054 118.698 118.700 0.088 0.000 2.061 7 N HA -0.197 4.538 4.740 -0.009 0.000 0.193 7 N C 1.514 177.055 175.510 0.052 0.000 1.030 7 N CA 1.420 54.485 53.050 0.025 0.000 0.856 7 N CB -0.269 38.154 38.487 -0.107 0.000 1.023 7 N HN 0.151 nan 8.380 nan 0.000 0.424 8 F N 1.282 121.330 119.950 0.164 0.000 2.234 8 F HA -0.042 4.479 4.527 -0.010 0.000 0.299 8 F C 2.399 178.339 175.800 0.235 0.000 1.087 8 F CA 0.927 59.081 58.000 0.256 0.000 1.340 8 F CB -0.140 39.031 39.000 0.285 0.000 1.031 8 F HN -0.050 nan 8.300 nan 0.000 0.500 9 K N -0.740 119.852 120.400 0.320 0.000 2.097 9 K HA -0.237 4.078 4.320 -0.009 0.000 0.205 9 K C 2.185 178.822 176.600 0.062 0.000 1.050 9 K CA 1.170 57.540 56.287 0.138 0.000 0.938 9 K CB -0.436 32.142 32.500 0.130 0.000 0.718 9 K HN 0.290 nan 8.250 nan 0.000 0.442 10 Y N 0.982 121.291 120.300 0.014 0.000 2.181 10 Y HA -0.299 4.246 4.550 -0.009 0.000 0.288 10 Y C 2.129 178.025 175.900 -0.007 0.000 1.146 10 Y CA 1.528 59.620 58.100 -0.012 0.000 1.164 10 Y CB -0.557 37.902 38.460 -0.002 0.000 0.982 10 Y HN 0.129 nan 8.280 nan 0.000 0.515 11 C N -0.326 118.959 119.300 -0.025 0.000 2.429 11 C HA -0.185 4.269 4.460 -0.009 0.000 0.277 11 C C 2.710 177.624 174.990 -0.126 0.000 1.262 11 C CA 1.501 60.495 59.018 -0.040 0.000 1.733 11 C CB -1.627 26.236 27.740 0.205 0.000 2.010 11 C HN 0.723 nan 8.230 nan 0.000 0.483 12 H N 1.078 119.861 119.070 -0.479 0.000 2.319 12 H HA -0.217 4.333 4.556 -0.010 0.000 0.299 12 H C 2.428 177.385 175.328 -0.617 0.000 1.092 12 H CA 1.963 57.343 56.048 -1.112 0.000 1.302 12 H CB -0.142 28.589 29.762 -1.718 0.000 1.373 12 H HN 0.456 nan 8.280 nan 0.000 0.497 13 K N 0.692 120.801 120.400 -0.484 0.000 2.026 13 K HA -0.132 4.182 4.320 -0.009 0.000 0.208 13 K C 2.316 178.718 176.600 -0.330 0.000 1.048 13 K CA 1.688 57.706 56.287 -0.449 0.000 0.929 13 K CB -0.108 32.206 32.500 -0.310 0.000 0.713 13 K HN 0.350 nan 8.250 nan 0.000 0.439 14 I N 0.913 121.299 120.570 -0.307 0.000 2.194 14 I HA -0.332 3.832 4.170 -0.009 0.000 0.246 14 I C 2.706 178.870 176.117 0.078 0.000 1.093 14 I CA 1.465 62.718 61.300 -0.078 0.000 1.355 14 I CB -0.210 37.724 38.000 -0.109 0.000 1.046 14 I HN 0.408 nan 8.210 nan 0.000 0.413 15 M N 0.475 120.029 119.600 -0.078 0.000 2.200 15 M HA -0.183 4.291 4.480 -0.009 0.000 0.265 15 M C 2.219 178.376 176.300 -0.238 0.000 1.066 15 M CA 1.696 56.833 55.300 -0.272 0.000 1.127 15 M CB -0.039 32.340 32.600 -0.368 0.000 1.379 15 M HN 0.042 nan 8.290 nan 0.000 0.420 16 K N -0.115 120.140 120.400 -0.243 0.000 2.147 16 K HA -0.198 4.116 4.320 -0.009 0.000 0.205 16 K C 1.963 178.453 176.600 -0.182 0.000 1.049 16 K CA 1.082 57.237 56.287 -0.219 0.000 0.936 16 K CB -0.051 32.245 32.500 -0.340 0.000 0.722 16 K HN 0.057 nan 8.250 nan 0.000 0.446 17 K N 0.275 120.551 120.400 -0.207 0.000 2.116 17 K HA -0.066 4.248 4.320 -0.009 0.000 0.203 17 K C 1.553 177.961 176.600 -0.319 0.000 1.052 17 K CA 1.491 57.596 56.287 -0.302 0.000 0.952 17 K CB 0.073 32.318 32.500 -0.424 0.000 0.729 17 K HN 0.270 nan 8.250 nan 0.000 0.446 18 H N -1.853 117.238 119.070 0.035 0.000 2.654 18 H HA 0.231 4.781 4.556 -0.010 0.000 0.264 18 H C 0.010 175.421 175.328 0.138 0.000 0.954 18 H CA 0.222 56.344 56.048 0.123 0.000 1.199 18 H CB 0.773 30.678 29.762 0.239 0.000 1.446 18 H HN -0.027 nan 8.280 nan 0.000 0.516 19 S N 1.282 117.063 115.700 0.135 0.000 2.457 19 S HA 0.170 4.634 4.470 -0.009 0.000 0.216 19 S C 1.281 175.895 174.600 0.025 0.000 1.392 19 S CA -0.512 57.757 58.200 0.115 0.000 1.102 19 S CB 0.677 63.859 63.200 -0.030 0.000 1.114 19 S HN 0.164 nan 8.310 nan 0.000 0.484 20 K N 2.238 122.647 120.400 0.016 0.000 2.063 20 K HA -0.023 4.291 4.320 -0.009 0.000 0.208 20 K C 1.940 178.506 176.600 -0.056 0.000 1.048 20 K CA 2.077 58.351 56.287 -0.021 0.000 0.928 20 K CB -0.316 32.162 32.500 -0.037 0.000 0.713 20 K HN 0.487 nan 8.250 nan 0.000 0.442 21 S N -0.500 115.105 115.700 -0.158 0.000 2.356 21 S HA -0.050 4.415 4.470 -0.009 0.000 0.223 21 S C 1.355 175.651 174.600 -0.506 0.000 1.032 21 S CA 1.376 59.299 58.200 -0.462 0.000 1.005 21 S CB -0.252 62.393 63.200 -0.926 0.000 0.867 21 S HN 0.297 nan 8.310 nan 0.000 0.449 22 F N 0.146 120.129 119.950 0.054 0.000 2.724 22 F HA 0.370 4.892 4.527 -0.008 0.000 0.306 22 F C 2.317 178.120 175.800 0.005 0.000 1.100 22 F CA -0.284 57.724 58.000 0.012 0.000 1.255 22 F CB -0.666 38.313 39.000 -0.036 0.000 1.072 22 F HN 0.107 nan 8.300 nan 0.000 0.589 23 S N 0.007 115.782 115.700 0.125 0.000 2.370 23 S HA -0.307 4.157 4.470 -0.009 0.000 0.226 23 S C 2.178 176.856 174.600 0.130 0.000 1.033 23 S CA 1.619 59.870 58.200 0.084 0.000 1.011 23 S CB -0.623 62.590 63.200 0.022 0.000 0.852 23 S HN 0.465 nan 8.310 nan 0.000 0.457 24 Y N 1.932 122.238 120.300 0.011 0.000 2.114 24 Y HA -0.197 4.349 4.550 -0.007 0.000 0.282 24 Y C 2.419 178.284 175.900 -0.057 0.000 1.165 24 Y CA 1.780 59.869 58.100 -0.018 0.000 1.148 24 Y CB -0.909 37.529 38.460 -0.036 0.000 0.972 24 Y HN 0.346 nan 8.280 nan 0.000 0.504 25 A N 0.194 123.073 122.820 0.099 0.000 1.872 25 A HA -0.047 4.268 4.320 -0.009 0.000 0.214 25 A C 2.437 179.959 177.584 -0.103 0.000 1.187 25 A CA 1.728 53.745 52.037 -0.033 0.000 0.614 25 A CB -1.582 17.484 19.000 0.110 0.000 0.826 25 A HN 0.609 nan 8.150 nan 0.000 0.442 26 A N 0.522 123.335 122.820 -0.012 0.000 1.892 26 A HA -0.256 4.058 4.320 -0.009 0.000 0.218 26 A C 1.610 179.151 177.584 -0.072 0.000 1.188 26 A CA 2.137 54.157 52.037 -0.028 0.000 0.631 26 A CB -0.831 18.223 19.000 0.090 0.000 0.822 26 A HN 0.463 nan 8.150 nan 0.000 0.447 27 D N -0.277 120.116 120.400 -0.012 0.000 2.350 27 D HA -0.036 4.598 4.640 -0.009 0.000 0.216 27 D C 1.516 177.721 176.300 -0.157 0.000 0.968 27 D CA 0.595 54.577 54.000 -0.031 0.000 0.894 27 D CB -0.252 40.572 40.800 0.039 0.000 0.909 27 D HN 0.509 nan 8.370 nan 0.000 0.520 28 L N -0.189 120.888 121.223 -0.243 0.000 2.492 28 L HA 0.085 4.420 4.340 -0.009 0.000 0.223 28 L C 0.954 177.720 176.870 -0.173 0.000 1.132 28 L CA -0.044 54.647 54.840 -0.249 0.000 0.850 28 L CB -0.090 41.717 42.059 -0.420 0.000 0.966 28 L HN -0.041 nan 8.230 nan 0.000 0.454 29 L N 0.245 121.353 121.223 -0.191 0.000 2.479 29 L HA 0.103 4.437 4.340 -0.009 0.000 0.270 29 L C -1.876 174.877 176.870 -0.195 0.000 1.236 29 L CA -1.664 53.062 54.840 -0.189 0.000 0.823 29 L CB -0.263 41.656 42.059 -0.232 0.000 1.098 29 L HN -0.174 nan 8.230 nan 0.000 0.500 30 P HA 0.021 nan 4.420 nan 0.000 0.272 30 P C 0.207 177.361 177.300 -0.244 0.000 1.223 30 P CA -0.308 62.688 63.100 -0.172 0.000 0.784 30 P CB 0.650 32.268 31.700 -0.137 0.000 0.923 31 E N 1.670 121.732 120.200 -0.230 0.000 2.132 31 E HA -0.324 4.021 4.350 -0.009 0.000 0.218 31 E C 1.041 177.414 176.600 -0.379 0.000 1.058 31 E CA 2.384 58.610 56.400 -0.290 0.000 0.882 31 E CB -0.640 28.941 29.700 -0.199 0.000 0.774 31 E HN 0.393 nan 8.360 nan 0.000 0.467 32 D N -0.711 119.513 120.400 -0.294 0.000 2.149 32 D HA -0.083 4.551 4.640 -0.009 0.000 0.201 32 D C 2.092 178.202 176.300 -0.317 0.000 0.972 32 D CA 0.966 54.786 54.000 -0.300 0.000 0.835 32 D CB -0.294 40.388 40.800 -0.198 0.000 0.966 32 D HN 0.356 nan 8.370 nan 0.000 0.476 33 Q N 0.190 119.820 119.800 -0.282 0.000 2.079 33 Q HA -0.043 4.292 4.340 -0.009 0.000 0.200 33 Q C 2.234 178.004 176.000 -0.383 0.000 0.974 33 Q CA 0.825 56.466 55.803 -0.269 0.000 0.840 33 Q CB 0.117 28.727 28.738 -0.213 0.000 0.898 33 Q HN 0.114 nan 8.270 nan 0.000 0.430 34 R N 0.856 121.039 120.500 -0.528 0.000 2.094 34 R HA -0.207 4.127 4.340 -0.009 0.000 0.239 34 R C 2.018 177.561 176.300 -1.262 0.000 1.137 34 R CA 1.831 57.411 56.100 -0.867 0.000 0.943 34 R CB 0.009 29.732 30.300 -0.962 0.000 0.850 34 R HN 0.081 nan 8.270 nan 0.000 0.433 35 K N -0.501 119.235 120.400 -1.106 0.000 2.026 35 K HA -0.114 4.201 4.320 -0.009 0.000 0.208 35 K C 2.059 178.495 176.600 -0.272 0.000 1.048 35 K CA 1.488 57.223 56.287 -0.921 0.000 0.929 35 K CB -0.171 31.649 32.500 -1.134 0.000 0.713 35 K HN 0.228 nan 8.250 nan 0.000 0.439 36 A N 0.731 123.410 122.820 -0.235 0.000 1.883 36 A HA -0.151 4.163 4.320 -0.009 0.000 0.217 36 A C 2.331 179.951 177.584 0.060 0.000 1.186 36 A CA 1.602 53.651 52.037 0.020 0.000 0.624 36 A CB -0.773 18.201 19.000 -0.044 0.000 0.822 36 A HN 0.094 nan 8.150 nan 0.000 0.444 37 V N -1.397 118.472 119.914 -0.075 0.000 2.287 37 V HA -0.293 3.821 4.120 -0.009 0.000 0.248 37 V C 2.443 178.675 176.094 0.229 0.000 1.053 37 V CA 1.932 64.240 62.300 0.013 0.000 1.027 37 V CB -1.005 30.764 31.823 -0.090 0.000 0.646 37 V HN 0.774 nan 8.190 nan 0.000 0.447 38 W N 0.180 121.543 121.300 0.105 0.000 2.318 38 W HA -0.222 4.432 4.660 -0.010 0.000 0.313 38 W C 2.751 179.397 176.519 0.213 0.000 1.221 38 W CA 1.726 59.165 57.345 0.156 0.000 1.266 38 W CB -1.638 27.922 29.460 0.167 0.000 1.150 38 W HN 0.322 nan 8.180 nan 0.000 0.496 39 A N 0.075 123.187 122.820 0.487 0.000 1.902 39 A HA -0.162 4.153 4.320 -0.009 0.000 0.217 39 A C 2.001 179.719 177.584 0.223 0.000 1.181 39 A CA 1.896 54.111 52.037 0.296 0.000 0.623 39 A CB -0.819 18.347 19.000 0.276 0.000 0.818 39 A HN 0.102 nan 8.150 nan 0.000 0.443 40 I N -1.762 118.957 120.570 0.249 0.000 2.202 40 I HA -0.217 3.947 4.170 -0.009 0.000 0.242 40 I C 2.413 178.662 176.117 0.220 0.000 1.091 40 I CA 1.577 63.024 61.300 0.246 0.000 1.368 40 I CB -1.530 36.577 38.000 0.178 0.000 1.058 40 I HN 0.537 nan 8.210 nan 0.000 0.410 41 Y N 2.131 122.509 120.300 0.130 0.000 2.114 41 Y HA -0.300 4.244 4.550 -0.010 0.000 0.282 41 Y C 2.683 178.630 175.900 0.079 0.000 1.165 41 Y CA 2.334 60.495 58.100 0.102 0.000 1.148 41 Y CB -0.230 38.308 38.460 0.131 0.000 0.972 41 Y HN 0.138 nan 8.280 nan 0.000 0.504 42 A N -0.886 122.101 122.820 0.278 0.000 1.933 42 A HA -0.156 4.158 4.320 -0.009 0.000 0.218 42 A C 2.308 179.896 177.584 0.008 0.000 1.175 42 A CA 1.864 53.988 52.037 0.144 0.000 0.628 42 A CB -1.280 17.797 19.000 0.128 0.000 0.814 42 A HN 0.361 nan 8.150 nan 0.000 0.444 43 V N -0.934 118.972 119.914 -0.015 0.000 2.295 43 V HA -0.323 3.791 4.120 -0.009 0.000 0.246 43 V C 2.645 178.669 176.094 -0.116 0.000 1.049 43 V CA 2.118 64.342 62.300 -0.127 0.000 1.024 43 V CB -1.064 30.580 31.823 -0.298 0.000 0.648 43 V HN 0.714 nan 8.190 nan 0.000 0.447 44 C N -0.380 118.874 119.300 -0.077 0.000 2.446 44 C HA -0.090 4.364 4.460 -0.009 0.000 0.277 44 C C 2.944 177.791 174.990 -0.237 0.000 1.275 44 C CA 1.116 60.063 59.018 -0.117 0.000 1.727 44 C CB -0.960 26.689 27.740 -0.153 0.000 2.010 44 C HN 0.567 nan 8.230 nan 0.000 0.486 45 R N 1.816 122.099 120.500 -0.362 0.000 2.081 45 R HA -0.097 4.237 4.340 -0.009 0.000 0.235 45 R C 1.931 178.070 176.300 -0.269 0.000 1.131 45 R CA 1.766 57.637 56.100 -0.381 0.000 0.960 45 R CB -0.581 29.486 30.300 -0.388 0.000 0.856 45 R HN 0.288 nan 8.270 nan 0.000 0.436 46 K N -0.050 120.267 120.400 -0.139 0.000 2.148 46 K HA 0.072 4.386 4.320 -0.009 0.000 0.204 46 K C 1.916 178.493 176.600 -0.039 0.000 1.050 46 K CA 1.284 57.558 56.287 -0.021 0.000 0.942 46 K CB -0.213 32.373 32.500 0.144 0.000 0.724 46 K HN 0.241 nan 8.250 nan 0.000 0.446 47 I N 0.539 121.058 120.570 -0.085 0.000 2.202 47 I HA -0.261 3.904 4.170 -0.009 0.000 0.242 47 I C 2.217 178.284 176.117 -0.084 0.000 1.091 47 I CA 1.470 62.731 61.300 -0.064 0.000 1.368 47 I CB -0.232 37.736 38.000 -0.053 0.000 1.058 47 I HN 0.304 nan 8.210 nan 0.000 0.410 48 D N 0.794 121.110 120.400 -0.140 0.000 2.117 48 D HA -0.201 4.434 4.640 -0.009 0.000 0.198 48 D C 1.373 177.555 176.300 -0.197 0.000 0.982 48 D CA 1.389 55.305 54.000 -0.140 0.000 0.828 48 D CB 0.047 40.757 40.800 -0.150 0.000 0.967 48 D HN 0.253 nan 8.370 nan 0.000 0.464 49 D N -0.215 119.972 120.400 -0.354 0.000 2.323 49 D HA -0.076 4.559 4.640 -0.009 0.000 0.209 49 D C 2.243 178.209 176.300 -0.557 0.000 0.973 49 D CA 0.582 54.231 54.000 -0.586 0.000 0.874 49 D CB -0.083 40.048 40.800 -1.116 0.000 0.930 49 D HN 0.234 nan 8.370 nan 0.000 0.521 50 S N -0.083 115.442 115.700 -0.292 0.000 2.413 50 S HA -0.216 4.248 4.470 -0.009 0.000 0.237 50 S C 1.812 176.407 174.600 -0.009 0.000 1.044 50 S CA 1.061 59.258 58.200 -0.004 0.000 1.024 50 S CB -0.283 63.052 63.200 0.226 0.000 0.829 50 S HN 0.325 nan 8.310 nan 0.000 0.475 51 I N 0.453 120.983 120.570 -0.066 0.000 3.534 51 I HA 0.120 4.284 4.170 -0.009 0.000 0.251 51 I C 2.266 178.350 176.117 -0.056 0.000 1.136 51 I CA 0.601 61.872 61.300 -0.048 0.000 1.475 51 I CB -0.472 37.487 38.000 -0.067 0.000 1.526 51 I HN 0.090 nan 8.210 nan 0.000 0.454 52 D N 1.409 121.764 120.400 -0.075 0.000 2.204 52 D HA -0.240 4.394 4.640 -0.009 0.000 0.189 52 D C 1.980 178.262 176.300 -0.030 0.000 1.006 52 D CA 2.569 56.537 54.000 -0.054 0.000 0.855 52 D CB -0.041 40.726 40.800 -0.054 0.000 0.946 52 D HN 0.202 nan 8.370 nan 0.000 0.448 53 V N -1.083 118.809 119.914 -0.036 0.000 2.599 53 V HA -0.022 4.092 4.120 -0.009 0.000 0.237 53 V C 2.007 178.213 176.094 0.185 0.000 1.081 53 V CA 0.767 63.114 62.300 0.077 0.000 1.107 53 V CB -0.831 31.076 31.823 0.139 0.000 0.808 53 V HN 0.172 nan 8.190 nan 0.000 0.486 54 Y N 2.404 122.677 120.300 -0.044 0.000 2.421 54 Y HA 0.341 4.885 4.550 -0.010 0.000 0.292 54 Y C 1.934 177.796 175.900 -0.063 0.000 1.136 54 Y CA 0.016 58.073 58.100 -0.073 0.000 1.255 54 Y CB -1.656 36.722 38.460 -0.137 0.000 0.991 54 Y HN 0.540 nan 8.280 nan 0.000 0.552 55 G N 1.568 110.417 108.800 0.081 0.000 2.381 55 G HA2 -0.204 3.750 3.960 -0.009 0.000 0.281 55 G HA3 -0.204 3.750 3.960 -0.009 0.000 0.281 55 G C -0.712 174.207 174.900 0.031 0.000 0.984 55 G CA 0.533 45.651 45.100 0.031 0.000 1.339 55 G HN 0.391 nan 8.290 nan 0.000 0.485 56 D N 0.405 120.828 120.400 0.038 0.000 2.312 56 D HA 0.113 4.747 4.640 -0.009 0.000 0.229 56 D C 1.030 177.388 176.300 0.097 0.000 1.337 56 D CA -0.260 53.780 54.000 0.068 0.000 0.964 56 D CB 0.443 41.286 40.800 0.072 0.000 1.456 56 D HN 0.305 nan 8.370 nan 0.000 0.547 57 I N 2.788 123.395 120.570 0.062 0.000 2.353 57 I HA -0.141 4.023 4.170 -0.009 0.000 0.248 57 I C 1.829 178.014 176.117 0.113 0.000 1.119 57 I CA 1.325 62.658 61.300 0.055 0.000 1.417 57 I CB 0.342 38.348 38.000 0.010 0.000 1.078 57 I HN 0.242 nan 8.210 nan 0.000 0.421 58 Q N 0.250 120.126 119.800 0.126 0.000 2.167 58 Q HA -0.216 4.119 4.340 -0.009 0.000 0.202 58 Q C 1.909 178.005 176.000 0.161 0.000 0.970 58 Q CA 1.867 57.746 55.803 0.127 0.000 0.855 58 Q CB -0.572 28.234 28.738 0.113 0.000 0.911 58 Q HN 0.632 nan 8.270 nan 0.000 0.438 59 F N 0.081 120.057 119.950 0.044 0.000 2.095 59 F HA -0.231 4.290 4.527 -0.010 0.000 0.298 59 F C 1.818 177.642 175.800 0.038 0.000 1.104 59 F CA 1.594 59.623 58.000 0.047 0.000 1.232 59 F CB -0.490 38.547 39.000 0.061 0.000 0.987 59 F HN 0.242 nan 8.300 nan 0.000 0.475 60 L N 0.599 121.873 121.223 0.085 0.000 2.046 60 L HA -0.265 4.069 4.340 -0.009 0.000 0.208 60 L C 2.159 179.002 176.870 -0.045 0.000 1.077 60 L CA 1.981 56.817 54.840 -0.008 0.000 0.747 60 L CB -0.798 41.302 42.059 0.069 0.000 0.896 60 L HN 0.122 nan 8.230 nan 0.000 0.432 61 N N -0.249 118.456 118.700 0.009 0.000 2.223 61 N HA -0.226 4.508 4.740 -0.009 0.000 0.185 61 N C 1.754 177.234 175.510 -0.050 0.000 1.016 61 N CA 1.693 54.744 53.050 0.002 0.000 0.863 61 N CB -0.323 38.188 38.487 0.040 0.000 0.983 61 N HN 0.630 nan 8.380 nan 0.000 0.429 62 Q N 0.737 120.478 119.800 -0.098 0.000 2.079 62 Q HA 0.018 4.352 4.340 -0.009 0.000 0.200 62 Q C 2.288 178.174 176.000 -0.190 0.000 0.974 62 Q CA 0.804 56.530 55.803 -0.128 0.000 0.840 62 Q CB -0.070 28.583 28.738 -0.142 0.000 0.898 62 Q HN 0.390 nan 8.270 nan 0.000 0.430 63 I N 1.097 121.469 120.570 -0.329 0.000 2.118 63 I HA -0.345 3.819 4.170 -0.009 0.000 0.241 63 I C 2.571 178.603 176.117 -0.141 0.000 1.070 63 I CA 1.437 62.560 61.300 -0.295 0.000 1.327 63 I CB -0.404 37.394 38.000 -0.336 0.000 1.034 63 I HN 0.198 nan 8.210 nan 0.000 0.405 64 K N 1.236 121.591 120.400 -0.075 0.000 2.074 64 K HA -0.242 4.073 4.320 -0.009 0.000 0.209 64 K C 1.985 178.580 176.600 -0.009 0.000 1.048 64 K CA 1.824 58.116 56.287 0.008 0.000 0.926 64 K CB -0.065 32.439 32.500 0.006 0.000 0.713 64 K HN 0.336 nan 8.250 nan 0.000 0.444 65 E N 0.233 120.409 120.200 -0.040 0.000 2.077 65 E HA -0.181 4.164 4.350 -0.009 0.000 0.193 65 E C 1.742 178.332 176.600 -0.017 0.000 0.989 65 E CA 1.322 57.701 56.400 -0.035 0.000 0.800 65 E CB -0.043 29.640 29.700 -0.029 0.000 0.746 65 E HN 0.385 nan 8.360 nan 0.000 0.452 66 D N 0.768 121.168 120.400 -0.000 0.000 2.104 66 D HA -0.169 4.466 4.640 -0.009 0.000 0.194 66 D C 1.972 178.288 176.300 0.025 0.000 0.994 66 D CA 0.989 55.034 54.000 0.074 0.000 0.830 66 D CB -0.250 40.563 40.800 0.023 0.000 0.959 66 D HN 0.206 nan 8.370 nan 0.000 0.452 67 I N 0.736 121.301 120.570 -0.009 0.000 2.226 67 I HA -0.269 3.895 4.170 -0.009 0.000 0.245 67 I C 2.443 178.598 176.117 0.064 0.000 1.100 67 I CA 1.020 62.355 61.300 0.058 0.000 1.374 67 I CB -0.308 37.761 38.000 0.114 0.000 1.057 67 I HN 0.006 nan 8.210 nan 0.000 0.413 68 Q N 0.337 120.181 119.800 0.073 0.000 2.084 68 Q HA -0.165 4.170 4.340 -0.009 0.000 0.202 68 Q C 2.472 178.410 176.000 -0.103 0.000 0.978 68 Q CA 1.792 57.582 55.803 -0.021 0.000 0.844 68 Q CB -0.185 28.506 28.738 -0.079 0.000 0.898 68 Q HN 0.448 nan 8.270 nan 0.000 0.426 69 S N 1.012 116.644 115.700 -0.114 0.000 2.359 69 S HA -0.146 4.319 4.470 -0.009 0.000 0.224 69 S C 1.976 176.436 174.600 -0.233 0.000 1.035 69 S CA 1.085 59.139 58.200 -0.245 0.000 1.018 69 S CB -0.243 62.624 63.200 -0.555 0.000 0.876 69 S HN 0.299 nan 8.310 nan 0.000 0.448 70 I N 1.250 121.738 120.570 -0.136 0.000 2.226 70 I HA -0.190 3.975 4.170 -0.009 0.000 0.245 70 I C 2.699 178.695 176.117 -0.200 0.000 1.100 70 I CA 1.314 62.606 61.300 -0.012 0.000 1.374 70 I CB -0.362 37.707 38.000 0.115 0.000 1.057 70 I HN 0.387 nan 8.210 nan 0.000 0.413 71 E N 1.354 121.225 120.200 -0.549 0.000 2.047 71 E HA -0.232 4.112 4.350 -0.009 0.000 0.191 71 E C 2.236 178.587 176.600 -0.414 0.000 0.987 71 E CA 1.130 56.980 56.400 -0.916 0.000 0.799 71 E CB 0.149 29.216 29.700 -1.056 0.000 0.752 71 E HN 0.247 nan 8.360 nan 0.000 0.449 72 K N -0.404 119.801 120.400 -0.325 0.000 2.057 72 K HA -0.098 4.217 4.320 -0.009 0.000 0.206 72 K C 0.115 176.415 176.600 -0.500 0.000 1.050 72 K CA 0.969 56.985 56.287 -0.452 0.000 0.935 72 K CB 0.161 32.324 32.500 -0.562 0.000 0.715 72 K HN 0.217 nan 8.250 nan 0.000 0.439 73 Y N -0.229 120.106 120.300 0.059 0.000 2.584 73 Y HA 0.247 4.791 4.550 -0.009 0.000 0.358 73 Y C -2.049 173.973 175.900 0.203 0.000 1.028 73 Y CA -2.136 56.061 58.100 0.162 0.000 1.148 73 Y CB 1.302 39.899 38.460 0.229 0.000 1.126 73 Y HN 0.052 nan 8.280 nan 0.000 0.658 74 P HA -0.134 nan 4.420 nan 0.000 0.223 74 P C 0.301 177.448 177.300 -0.255 0.000 1.144 74 P CA 1.737 64.805 63.100 -0.054 0.000 0.783 74 P CB 0.078 31.651 31.700 -0.211 0.000 0.771 75 Y N -1.647 118.760 120.300 0.179 0.000 2.453 75 Y HA 0.213 4.758 4.550 -0.009 0.000 0.247 75 Y C 1.134 177.068 175.900 0.058 0.000 1.124 75 Y CA -0.413 57.756 58.100 0.116 0.000 1.243 75 Y CB 0.030 38.545 38.460 0.092 0.000 1.213 75 Y HN -0.111 nan 8.280 nan 0.000 0.523 76 E N 0.337 120.600 120.200 0.105 0.000 2.392 76 E HA -0.040 4.304 4.350 -0.009 0.000 0.259 76 E C -1.101 175.311 176.600 -0.312 0.000 1.108 76 E CA -0.398 55.916 56.400 -0.143 0.000 0.916 76 E CB 0.755 30.252 29.700 -0.337 0.000 0.989 76 E HN 0.179 nan 8.360 nan 0.000 0.432 77 Y N 2.339 122.427 120.300 -0.353 0.000 2.316 77 Y HA 0.082 4.626 4.550 -0.009 0.000 0.331 77 Y C -0.414 175.168 175.900 -0.529 0.000 1.083 77 Y CA -0.156 57.755 58.100 -0.314 0.000 1.206 77 Y CB 0.506 38.879 38.460 -0.146 0.000 1.195 77 Y HN 0.393 nan 8.280 nan 0.000 0.497 78 H N 4.832 123.249 119.070 -1.089 0.000 2.495 78 H HA 0.200 4.751 4.556 -0.009 0.000 0.348 78 H C -0.898 173.707 175.328 -1.205 0.000 1.113 78 H CA -0.831 54.593 56.048 -1.040 0.000 1.195 78 H CB 1.137 30.120 29.762 -1.298 0.000 1.521 78 H HN 0.736 nan 8.280 nan 0.000 0.509 79 H N 2.642 121.423 119.070 -0.481 0.000 3.118 79 H HA 0.084 4.635 4.556 -0.009 0.000 0.266 79 H C -0.260 174.923 175.328 -0.242 0.000 1.465 79 H CA -0.100 55.791 56.048 -0.261 0.000 1.460 79 H CB -0.830 28.901 29.762 -0.051 0.000 1.661 79 H HN 0.271 nan 8.280 nan 0.000 0.516 80 F N 1.220 121.144 119.950 -0.042 0.000 2.572 80 F HA -0.030 4.492 4.527 -0.009 0.000 0.370 80 F C 1.621 177.422 175.800 0.001 0.000 1.103 80 F CA 0.238 58.214 58.000 -0.041 0.000 1.286 80 F CB 0.799 39.751 39.000 -0.080 0.000 1.105 80 F HN 0.571 nan 8.300 nan 0.000 0.583 81 Q N 1.036 120.945 119.800 0.181 0.000 2.376 81 Q HA -0.014 4.321 4.340 -0.009 0.000 0.206 81 Q C 1.688 177.747 176.000 0.099 0.000 0.921 81 Q CA 0.887 56.758 55.803 0.113 0.000 0.911 81 Q CB 0.140 28.917 28.738 0.064 0.000 1.032 81 Q HN 0.788 nan 8.270 nan 0.000 0.510 82 S N 0.313 116.035 115.700 0.036 0.000 2.356 82 S HA 0.032 4.496 4.470 -0.009 0.000 0.179 82 S C 0.462 175.175 174.600 0.188 0.000 0.940 82 S CA 0.090 58.242 58.200 -0.080 0.000 0.955 82 S CB 0.009 62.912 63.200 -0.496 0.000 0.861 82 S HN 0.135 nan 8.310 nan 0.000 0.527 83 D N -0.049 120.408 120.400 0.096 0.000 2.473 83 D HA 0.359 4.993 4.640 -0.009 0.000 0.253 83 D C 0.515 176.820 176.300 0.007 0.000 1.233 83 D CA -0.438 53.643 54.000 0.135 0.000 0.908 83 D CB 1.561 42.507 40.800 0.244 0.000 1.170 83 D HN 0.264 nan 8.370 nan 0.000 0.558 84 R N 2.784 123.302 120.500 0.030 0.000 2.096 84 R HA -0.067 4.267 4.340 -0.009 0.000 0.235 84 R C 1.831 178.105 176.300 -0.043 0.000 1.127 84 R CA 1.137 57.267 56.100 0.050 0.000 0.968 84 R CB 0.317 30.663 30.300 0.077 0.000 0.861 84 R HN 0.388 nan 8.270 nan 0.000 0.440 85 R N -0.035 120.419 120.500 -0.076 0.000 2.075 85 R HA -0.081 4.254 4.340 -0.009 0.000 0.232 85 R C 2.261 178.524 176.300 -0.061 0.000 1.126 85 R CA 1.095 57.151 56.100 -0.074 0.000 0.963 85 R CB -0.238 29.968 30.300 -0.155 0.000 0.858 85 R HN 0.184 nan 8.270 nan 0.000 0.435 86 I N 0.860 121.425 120.570 -0.008 0.000 2.099 86 I HA -0.276 3.888 4.170 -0.009 0.000 0.239 86 I C 2.395 178.361 176.117 -0.252 0.000 1.066 86 I CA 1.582 62.843 61.300 -0.064 0.000 1.324 86 I CB -0.957 37.033 38.000 -0.017 0.000 1.037 86 I HN 0.163 nan 8.210 nan 0.000 0.401 87 M N -0.658 118.677 119.600 -0.442 0.000 2.159 87 M HA -0.195 4.280 4.480 -0.009 0.000 0.263 87 M C 2.370 178.242 176.300 -0.713 0.000 1.063 87 M CA 1.587 56.374 55.300 -0.855 0.000 1.110 87 M CB -1.165 30.372 32.600 -1.771 0.000 1.374 87 M HN 0.192 nan 8.290 nan 0.000 0.411 88 M N 0.009 119.365 119.600 -0.407 0.000 2.117 88 M HA -0.129 4.345 4.480 -0.009 0.000 0.262 88 M C 2.167 178.405 176.300 -0.104 0.000 1.065 88 M CA 2.013 57.276 55.300 -0.061 0.000 1.114 88 M CB -0.449 32.162 32.600 0.018 0.000 1.361 88 M HN 0.263 nan 8.290 nan 0.000 0.408 89 A N -0.597 122.055 122.820 -0.279 0.000 1.873 89 A HA -0.126 4.189 4.320 -0.009 0.000 0.215 89 A C 2.079 179.558 177.584 -0.175 0.000 1.186 89 A CA 1.578 53.290 52.037 -0.541 0.000 0.616 89 A CB -1.124 17.264 19.000 -1.021 0.000 0.823 89 A HN 0.509 nan 8.150 nan 0.000 0.442 90 L N -0.084 121.063 121.223 -0.126 0.000 2.079 90 L HA -0.252 4.083 4.340 -0.009 0.000 0.210 90 L C 2.549 179.466 176.870 0.077 0.000 1.081 90 L CA 2.673 57.511 54.840 -0.003 0.000 0.752 90 L CB -0.591 41.414 42.059 -0.090 0.000 0.896 90 L HN 0.619 nan 8.230 nan 0.000 0.433 91 Q N -1.470 118.358 119.800 0.048 0.000 2.061 91 Q HA -0.302 4.033 4.340 -0.009 0.000 0.204 91 Q C 2.346 178.461 176.000 0.191 0.000 0.984 91 Q CA 1.906 57.793 55.803 0.141 0.000 0.846 91 Q CB -0.369 28.487 28.738 0.197 0.000 0.902 91 Q HN 0.713 nan 8.270 nan 0.000 0.421 92 H N -0.465 118.692 119.070 0.144 0.000 2.319 92 H HA -0.137 4.413 4.556 -0.009 0.000 0.299 92 H C 2.032 177.538 175.328 0.296 0.000 1.092 92 H CA 1.911 58.107 56.048 0.248 0.000 1.302 92 H CB 0.025 29.967 29.762 0.300 0.000 1.373 92 H HN 0.195 nan 8.280 nan 0.000 0.497 93 V N 1.364 121.496 119.914 0.365 0.000 2.252 93 V HA -0.321 3.793 4.120 -0.009 0.000 0.249 93 V C 3.023 179.229 176.094 0.187 0.000 1.056 93 V CA 1.917 64.366 62.300 0.249 0.000 1.022 93 V CB -1.266 30.694 31.823 0.228 0.000 0.641 93 V HN 0.592 nan 8.190 nan 0.000 0.445 94 A N -1.095 121.825 122.820 0.167 0.000 2.070 94 A HA -0.259 4.056 4.320 -0.009 0.000 0.220 94 A C 2.097 179.740 177.584 0.099 0.000 1.159 94 A CA 1.663 53.790 52.037 0.150 0.000 0.656 94 A CB -0.482 18.678 19.000 0.266 0.000 0.800 94 A HN 0.667 nan 8.150 nan 0.000 0.453 95 Q N -1.801 118.032 119.800 0.055 0.000 2.472 95 Q HA -0.082 4.252 4.340 -0.009 0.000 0.208 95 Q C 0.920 176.847 176.000 -0.121 0.000 0.958 95 Q CA 1.085 56.848 55.803 -0.067 0.000 0.932 95 Q CB 0.016 28.668 28.738 -0.143 0.000 1.007 95 Q HN 0.905 nan 8.270 nan 0.000 0.508 96 H N -1.233 117.829 119.070 -0.014 0.000 3.205 96 H HA 0.257 4.808 4.556 -0.009 0.000 0.252 96 H C -0.475 174.856 175.328 0.005 0.000 1.015 96 H CA 0.094 56.135 56.048 -0.012 0.000 1.192 96 H CB 0.885 30.616 29.762 -0.051 0.000 1.474 96 H HN -0.153 nan 8.280 nan 0.000 0.484 97 K N 0.965 121.436 120.400 0.119 0.000 2.532 97 K HA 0.230 4.545 4.320 -0.009 0.000 0.265 97 K C -1.114 175.515 176.600 0.048 0.000 0.948 97 K CA -0.836 55.489 56.287 0.063 0.000 0.842 97 K CB 2.576 35.101 32.500 0.040 0.000 1.392 97 K HN 0.229 nan 8.250 nan 0.000 0.436 98 N N 1.487 120.208 118.700 0.035 0.000 2.434 98 N HA 0.371 5.106 4.740 -0.009 0.000 0.272 98 N C -0.880 174.599 175.510 -0.051 0.000 1.040 98 N CA -0.507 52.563 53.050 0.034 0.000 0.956 98 N CB 0.691 39.219 38.487 0.068 0.000 1.108 98 N HN 0.416 nan 8.380 nan 0.000 0.481 99 I N 1.925 122.374 120.570 -0.203 0.000 2.392 99 I HA 0.305 4.469 4.170 -0.009 0.000 0.295 99 I C 0.321 176.096 176.117 -0.570 0.000 0.985 99 I CA -1.045 59.982 61.300 -0.456 0.000 1.221 99 I CB 1.710 39.309 38.000 -0.668 0.000 1.366 99 I HN 0.771 nan 8.210 nan 0.000 0.467 100 A N 6.225 128.808 122.820 -0.395 0.000 2.906 100 A HA 0.201 4.515 4.320 -0.009 0.000 0.289 100 A C 0.805 178.153 177.584 -0.392 0.000 1.675 100 A CA -0.024 51.837 52.037 -0.294 0.000 1.372 100 A CB -0.902 17.968 19.000 -0.216 0.000 1.091 100 A HN 0.717 nan 8.150 nan 0.000 0.579 101 F N 0.731 120.586 119.950 -0.159 0.000 2.126 101 F HA -0.236 4.286 4.527 -0.009 0.000 0.299 101 F C 2.519 177.913 175.800 -0.677 0.000 1.096 101 F CA 2.072 59.894 58.000 -0.298 0.000 1.255 101 F CB -0.355 38.529 39.000 -0.194 0.000 0.997 101 F HN 0.581 nan 8.300 nan 0.000 0.479 102 Q N 0.437 120.132 119.800 -0.175 0.000 2.197 102 Q HA -0.172 4.162 4.340 -0.009 0.000 0.207 102 Q C 2.117 178.066 176.000 -0.085 0.000 0.984 102 Q CA 2.108 57.882 55.803 -0.049 0.000 0.869 102 Q CB -0.562 28.228 28.738 0.087 0.000 0.906 102 Q HN 0.278 nan 8.270 nan 0.000 0.426 103 S N -0.612 114.978 115.700 -0.183 0.000 2.383 103 S HA -0.045 4.419 4.470 -0.009 0.000 0.227 103 S C 1.362 175.824 174.600 -0.229 0.000 1.026 103 S CA 0.875 58.951 58.200 -0.206 0.000 0.981 103 S CB -0.352 62.669 63.200 -0.298 0.000 0.818 103 S HN 0.406 nan 8.310 nan 0.000 0.472 104 F N 1.007 120.805 119.950 -0.254 0.000 2.126 104 F HA -0.102 4.420 4.527 -0.010 0.000 0.299 104 F C 2.019 177.773 175.800 -0.077 0.000 1.096 104 F CA 0.798 58.675 58.000 -0.205 0.000 1.255 104 F CB -0.997 37.862 39.000 -0.235 0.000 0.997 104 F HN 0.253 nan 8.300 nan 0.000 0.479 105 Y N -0.358 120.071 120.300 0.215 0.000 2.352 105 Y HA -0.140 4.404 4.550 -0.009 0.000 0.292 105 Y C 2.167 178.121 175.900 0.089 0.000 1.136 105 Y CA 0.497 58.678 58.100 0.134 0.000 1.227 105 Y CB -1.539 36.990 38.460 0.115 0.000 0.991 105 Y HN 0.056 nan 8.280 nan 0.000 0.545 106 N N 0.104 118.909 118.700 0.175 0.000 2.142 106 N HA -0.126 4.609 4.740 -0.009 0.000 0.186 106 N C 1.936 177.470 175.510 0.041 0.000 1.023 106 N CA 0.909 54.023 53.050 0.106 0.000 0.852 106 N CB -0.732 37.800 38.487 0.074 0.000 0.998 106 N HN 0.302 nan 8.380 nan 0.000 0.424 107 L N 1.210 122.432 121.223 -0.003 0.000 2.017 107 L HA -0.012 4.322 4.340 -0.009 0.000 0.208 107 L C 1.888 178.792 176.870 0.056 0.000 1.073 107 L CA 1.323 56.150 54.840 -0.021 0.000 0.745 107 L CB -0.559 41.487 42.059 -0.020 0.000 0.894 107 L HN 0.090 nan 8.230 nan 0.000 0.432 108 I N -0.358 120.284 120.570 0.120 0.000 2.179 108 I HA -0.300 3.864 4.170 -0.009 0.000 0.242 108 I C 2.041 178.251 176.117 0.156 0.000 1.088 108 I CA 1.588 62.968 61.300 0.135 0.000 1.357 108 I CB -0.572 37.528 38.000 0.166 0.000 1.051 108 I HN 0.258 nan 8.210 nan 0.000 0.409 109 D N 0.377 120.868 120.400 0.151 0.000 2.133 109 D HA -0.182 4.453 4.640 -0.009 0.000 0.195 109 D C 2.179 178.575 176.300 0.160 0.000 0.997 109 D CA 1.746 55.831 54.000 0.141 0.000 0.840 109 D CB -0.258 40.613 40.800 0.119 0.000 0.947 109 D HN 0.254 nan 8.370 nan 0.000 0.452 110 T N -0.492 114.138 114.554 0.127 0.000 2.821 110 T HA -0.062 4.282 4.350 -0.009 0.000 0.267 110 T C 2.108 176.909 174.700 0.167 0.000 1.046 110 T CA 0.489 62.671 62.100 0.136 0.000 1.139 110 T CB -0.186 68.709 68.868 0.044 0.000 0.871 110 T HN -0.020 nan 8.240 nan 0.000 0.454 111 V N 0.353 120.347 119.914 0.133 0.000 2.379 111 V HA -0.115 3.999 4.120 -0.009 0.000 0.245 111 V C 1.902 178.068 176.094 0.120 0.000 1.044 111 V CA 1.302 63.671 62.300 0.114 0.000 1.036 111 V CB -0.693 31.165 31.823 0.059 0.000 0.664 111 V HN 0.511 nan 8.190 nan 0.000 0.453 112 Y N 1.383 121.707 120.300 0.041 0.000 2.014 112 Y HA -0.388 4.157 4.550 -0.009 0.000 0.272 112 Y C 2.657 178.513 175.900 -0.073 0.000 1.164 112 Y CA 2.348 60.463 58.100 0.026 0.000 1.114 112 Y CB -0.122 38.378 38.460 0.066 0.000 0.961 112 Y HN 0.127 nan 8.280 nan 0.000 0.489 113 K N -0.417 120.158 120.400 0.291 0.000 2.152 113 K HA -0.249 4.065 4.320 -0.009 0.000 0.206 113 K C 1.245 177.751 176.600 -0.158 0.000 1.048 113 K CA 1.690 57.943 56.287 -0.056 0.000 0.933 113 K CB -0.355 32.211 32.500 0.111 0.000 0.721 113 K HN 0.365 nan 8.250 nan 0.000 0.447 114 D N 0.390 120.832 120.400 0.071 0.000 2.346 114 D HA -0.065 4.569 4.640 -0.009 0.000 0.248 114 D C 1.440 177.786 176.300 0.076 0.000 1.173 114 D CA 0.298 54.408 54.000 0.183 0.000 0.878 114 D CB 0.308 41.316 40.800 0.346 0.000 0.919 114 D HN 0.195 nan 8.370 nan 0.000 0.513 115 Q N -1.084 118.670 119.800 -0.075 0.000 2.530 115 Q HA -0.019 4.315 4.340 -0.009 0.000 0.198 115 Q C 0.378 176.377 176.000 -0.002 0.000 0.956 115 Q CA -0.067 55.687 55.803 -0.081 0.000 0.870 115 Q CB 0.182 28.803 28.738 -0.194 0.000 1.050 115 Q HN 0.559 nan 8.270 nan 0.000 0.604 116 H N -0.332 118.800 119.070 0.103 0.000 4.313 116 H HA 0.119 4.670 4.556 -0.009 0.000 0.194 116 H C -0.595 174.787 175.328 0.089 0.000 1.339 116 H CA -0.385 55.722 56.048 0.098 0.000 1.317 116 H CB -1.654 28.171 29.762 0.104 0.000 1.521 116 H HN 0.063 nan 8.280 nan 0.000 0.809 117 F N 2.364 122.275 119.950 -0.065 0.000 2.602 117 F HA 0.097 4.618 4.527 -0.010 0.000 0.385 117 F C -0.230 175.487 175.800 -0.139 0.000 1.063 117 F CA 0.173 58.090 58.000 -0.138 0.000 1.233 117 F CB 0.526 39.407 39.000 -0.199 0.000 1.067 117 F HN 0.312 nan 8.300 nan 0.000 0.564 118 T N 7.433 121.431 114.554 -0.927 0.000 2.863 118 T HA 0.393 4.738 4.350 -0.009 0.000 0.285 118 T C 0.005 173.872 174.700 -1.387 0.000 1.009 118 T CA -0.874 60.728 62.100 -0.830 0.000 0.989 118 T CB 1.516 70.165 68.868 -0.365 0.000 1.004 118 T HN 0.567 nan 8.240 nan 0.000 0.455 119 M N 2.293 121.337 119.600 -0.927 0.000 2.252 119 M HA 0.250 4.725 4.480 -0.009 0.000 0.333 119 M C -0.585 175.357 176.300 -0.597 0.000 1.111 119 M CA 0.027 54.858 55.300 -0.782 0.000 1.140 119 M CB 0.092 32.531 32.600 -0.269 0.000 1.538 119 M HN 0.491 nan 8.290 nan 0.000 0.448 120 F N 1.646 121.480 119.950 -0.193 0.000 2.495 120 F HA 0.075 4.596 4.527 -0.011 0.000 0.365 120 F C 1.505 177.280 175.800 -0.042 0.000 1.090 120 F CA -0.239 57.700 58.000 -0.101 0.000 1.235 120 F CB -0.014 38.954 39.000 -0.054 0.000 1.119 120 F HN 0.561 nan 8.300 nan 0.000 0.562 121 E N 0.538 120.824 120.200 0.144 0.000 2.107 121 E HA -0.073 4.271 4.350 -0.009 0.000 0.191 121 E C 0.792 177.453 176.600 0.102 0.000 0.982 121 E CA 0.919 57.372 56.400 0.088 0.000 0.809 121 E CB 0.119 29.855 29.700 0.059 0.000 0.756 121 E HN 0.591 nan 8.360 nan 0.000 0.459 122 T N -0.641 113.980 114.554 0.112 0.000 2.883 122 T HA 0.169 4.513 4.350 -0.009 0.000 0.296 122 T C -0.152 174.549 174.700 0.002 0.000 1.117 122 T CA -0.760 61.380 62.100 0.066 0.000 1.006 122 T CB 1.474 70.372 68.868 0.050 0.000 1.191 122 T HN -0.299 nan 8.240 nan 0.000 0.508 123 D N 1.344 121.713 120.400 -0.051 0.000 2.178 123 D HA -0.018 4.616 4.640 -0.009 0.000 0.201 123 D C 2.055 178.065 176.300 -0.484 0.000 0.980 123 D CA 1.471 55.280 54.000 -0.319 0.000 0.842 123 D CB -0.274 40.392 40.800 -0.225 0.000 0.948 123 D HN 0.591 nan 8.370 nan 0.000 0.472 124 A N 0.838 123.583 122.820 -0.126 0.000 1.908 124 A HA -0.224 4.090 4.320 -0.009 0.000 0.218 124 A C 2.076 179.638 177.584 -0.037 0.000 1.181 124 A CA 1.571 53.615 52.037 0.011 0.000 0.627 124 A CB -0.520 18.524 19.000 0.072 0.000 0.818 124 A HN 0.214 nan 8.150 nan 0.000 0.445 125 E N -0.828 119.329 120.200 -0.071 0.000 2.106 125 E HA -0.140 4.204 4.350 -0.009 0.000 0.192 125 E C 1.932 178.269 176.600 -0.438 0.000 0.984 125 E CA 1.036 57.390 56.400 -0.078 0.000 0.806 125 E CB -0.223 29.538 29.700 0.101 0.000 0.750 125 E HN 0.550 nan 8.360 nan 0.000 0.458 126 L N 0.372 121.185 121.223 -0.682 0.000 1.994 126 L HA -0.170 4.164 4.340 -0.009 0.000 0.208 126 L C 1.857 178.520 176.870 -0.345 0.000 1.071 126 L CA 1.774 56.023 54.840 -0.986 0.000 0.745 126 L CB -0.525 41.136 42.059 -0.664 0.000 0.892 126 L HN 0.001 nan 8.230 nan 0.000 0.431 127 F N 0.634 120.545 119.950 -0.066 0.000 2.216 127 F HA 0.006 4.526 4.527 -0.011 0.000 0.300 127 F C 2.573 178.402 175.800 0.048 0.000 1.085 127 F CA 0.790 58.804 58.000 0.024 0.000 1.326 127 F CB -1.912 37.121 39.000 0.055 0.000 1.027 127 F HN 0.210 nan 8.300 nan 0.000 0.497 128 G N -1.059 107.845 108.800 0.174 0.000 2.469 128 G HA2 -0.365 3.590 3.960 -0.009 0.000 0.219 128 G HA3 -0.365 3.590 3.960 -0.009 0.000 0.219 128 G C 1.679 176.698 174.900 0.198 0.000 1.150 128 G CA 1.037 46.239 45.100 0.171 0.000 0.763 128 G HN 0.437 nan 8.290 nan 0.000 0.561 129 Y N 0.907 121.192 120.300 -0.025 0.000 2.145 129 Y HA -0.190 4.354 4.550 -0.010 0.000 0.286 129 Y C 2.863 178.807 175.900 0.073 0.000 1.145 129 Y CA 1.538 59.661 58.100 0.039 0.000 1.148 129 Y CB -0.572 37.881 38.460 -0.012 0.000 0.981 129 Y HN 0.236 nan 8.280 nan 0.000 0.507 130 C N -0.094 119.259 119.300 0.089 0.000 2.413 130 C HA -0.198 4.256 4.460 -0.009 0.000 0.277 130 C C 2.496 177.462 174.990 -0.040 0.000 1.265 130 C CA 1.251 60.274 59.018 0.008 0.000 1.752 130 C CB -1.882 25.964 27.740 0.176 0.000 1.998 130 C HN 0.780 nan 8.230 nan 0.000 0.489 131 Y N 2.433 122.719 120.300 -0.023 0.000 2.097 131 Y HA -0.058 4.486 4.550 -0.010 0.000 0.282 131 Y C 2.426 178.277 175.900 -0.082 0.000 1.152 131 Y CA 1.788 59.867 58.100 -0.035 0.000 1.136 131 Y CB -1.024 37.439 38.460 0.004 0.000 0.975 131 Y HN 0.213 nan 8.280 nan 0.000 0.498 132 G N -0.647 107.951 108.800 -0.336 0.000 2.450 132 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.220 132 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.220 132 G C 1.564 176.200 174.900 -0.440 0.000 1.130 132 G CA 1.372 46.229 45.100 -0.405 0.000 0.760 132 G HN 0.412 nan 8.290 nan 0.000 0.557 133 V N -0.483 119.144 119.914 -0.478 0.000 3.125 133 V HA 0.419 4.533 4.120 -0.009 0.000 0.249 133 V C 2.318 178.225 176.094 -0.312 0.000 1.113 133 V CA 1.738 63.786 62.300 -0.419 0.000 1.106 133 V CB 0.774 32.209 31.823 -0.647 0.000 0.768 133 V HN 0.502 nan 8.190 nan 0.000 0.468 134 A N -1.080 121.557 122.820 -0.306 0.000 1.895 134 A HA 0.385 4.699 4.320 -0.009 0.000 0.198 134 A C 2.042 179.504 177.584 -0.203 0.000 1.709 134 A CA 0.870 52.780 52.037 -0.213 0.000 1.194 134 A CB -0.471 18.445 19.000 -0.140 0.000 1.260 134 A HN 0.376 nan 8.150 nan 0.000 0.441 135 G N 0.623 109.289 108.800 -0.223 0.000 2.422 135 G HA2 -0.144 3.810 3.960 -0.009 0.000 0.218 135 G HA3 -0.144 3.810 3.960 -0.009 0.000 0.218 135 G C 1.653 176.422 174.900 -0.219 0.000 1.146 135 G CA 2.312 47.344 45.100 -0.114 0.000 0.769 135 G HN 0.694 nan 8.290 nan 0.000 0.547 136 T N -0.524 113.717 114.554 -0.522 0.000 2.821 136 T HA -0.078 4.266 4.350 -0.009 0.000 0.267 136 T C 2.302 176.826 174.700 -0.294 0.000 1.046 136 T CA 1.284 63.133 62.100 -0.418 0.000 1.139 136 T CB -0.422 68.147 68.868 -0.499 0.000 0.871 136 T HN 0.027 nan 8.240 nan 0.000 0.454 137 V N 2.145 121.898 119.914 -0.269 0.000 2.343 137 V HA -0.017 4.097 4.120 -0.009 0.000 0.247 137 V C 3.118 179.107 176.094 -0.175 0.000 1.051 137 V CA 1.783 63.945 62.300 -0.229 0.000 1.036 137 V CB -1.612 30.097 31.823 -0.190 0.000 0.654 137 V HN 0.659 nan 8.190 nan 0.000 0.451 138 G N -0.325 108.398 108.800 -0.127 0.000 2.469 138 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.219 138 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.219 138 G C 1.459 176.354 174.900 -0.007 0.000 1.150 138 G CA 1.043 46.107 45.100 -0.061 0.000 0.763 138 G HN 0.585 nan 8.290 nan 0.000 0.561 139 E N -0.213 119.998 120.200 0.018 0.000 2.077 139 E HA -0.088 4.257 4.350 -0.009 0.000 0.193 139 E C 2.700 179.321 176.600 0.034 0.000 0.989 139 E CA 0.996 57.476 56.400 0.134 0.000 0.800 139 E CB -0.180 29.567 29.700 0.079 0.000 0.746 139 E HN 0.302 nan 8.360 nan 0.000 0.452 140 V N 1.348 121.153 119.914 -0.183 0.000 2.515 140 V HA -0.197 3.917 4.120 -0.009 0.000 0.250 140 V C 2.119 178.102 176.094 -0.185 0.000 1.058 140 V CA 1.242 63.351 62.300 -0.319 0.000 1.064 140 V CB -0.247 31.165 31.823 -0.685 0.000 0.675 140 V HN 0.271 nan 8.190 nan 0.000 0.461 141 L N -0.702 120.441 121.223 -0.133 0.000 2.395 141 L HA -0.074 4.261 4.340 -0.009 0.000 0.218 141 L C 2.481 179.302 176.870 -0.081 0.000 1.130 141 L CA 0.908 55.685 54.840 -0.105 0.000 0.826 141 L CB -0.643 41.344 42.059 -0.119 0.000 0.941 141 L HN 0.358 nan 8.230 nan 0.000 0.451 142 T N 0.741 115.252 114.554 -0.071 0.000 2.635 142 T HA -0.116 4.228 4.350 -0.009 0.000 0.267 142 T C -0.634 173.978 174.700 -0.146 0.000 1.040 142 T CA 1.571 63.589 62.100 -0.136 0.000 1.156 142 T CB -1.061 67.527 68.868 -0.467 0.000 0.863 142 T HN 0.263 nan 8.240 nan 0.000 0.430 143 P HA 0.097 nan 4.420 nan 0.000 0.229 143 P C 1.145 178.406 177.300 -0.064 0.000 1.160 143 P CA 0.515 63.562 63.100 -0.088 0.000 0.777 143 P CB -0.215 31.462 31.700 -0.039 0.000 0.814 144 I N -1.069 119.462 120.570 -0.065 0.000 2.406 144 I HA -0.070 4.094 4.170 -0.009 0.000 0.249 144 I C 2.028 178.101 176.117 -0.075 0.000 1.122 144 I CA 1.277 62.535 61.300 -0.070 0.000 1.431 144 I CB -1.344 36.609 38.000 -0.078 0.000 1.087 144 I HN 0.004 nan 8.210 nan 0.000 0.424 145 L N -1.205 119.985 121.223 -0.055 0.000 2.616 145 L HA 0.183 4.517 4.340 -0.009 0.000 0.229 145 L C 0.764 177.691 176.870 0.095 0.000 1.110 145 L CA 0.149 54.967 54.840 -0.036 0.000 0.884 145 L CB 0.123 42.095 42.059 -0.144 0.000 1.115 145 L HN 0.023 nan 8.230 nan 0.000 0.481 146 S N -1.125 114.609 115.700 0.057 0.000 2.549 146 S HA 0.296 4.761 4.470 -0.009 0.000 0.280 146 S C -0.074 174.483 174.600 -0.072 0.000 1.109 146 S CA -0.639 57.578 58.200 0.027 0.000 0.905 146 S CB 1.629 64.830 63.200 0.002 0.000 1.081 146 S HN 0.045 nan 8.310 nan 0.000 0.477 147 D N 0.902 121.222 120.400 -0.133 0.000 2.333 147 D HA 0.059 4.694 4.640 -0.009 0.000 0.208 147 D C -0.114 175.981 176.300 -0.342 0.000 0.984 147 D CA 0.826 54.678 54.000 -0.247 0.000 0.873 147 D CB 0.030 40.635 40.800 -0.326 0.000 0.935 147 D HN 0.524 nan 8.370 nan 0.000 0.521 148 H N 1.266 120.285 119.070 -0.084 0.000 2.724 148 H HA 0.278 4.829 4.556 -0.010 0.000 0.278 148 H C -0.206 175.039 175.328 -0.138 0.000 1.159 148 H CA -0.050 55.942 56.048 -0.094 0.000 1.254 148 H CB 0.168 29.867 29.762 -0.105 0.000 1.412 148 H HN 0.050 nan 8.280 nan 0.000 0.488 149 E N 2.461 122.652 120.200 -0.015 0.000 2.127 149 E HA 0.106 4.451 4.350 -0.009 0.000 0.262 149 E C 0.332 176.986 176.600 0.090 0.000 1.144 149 E CA -0.439 55.915 56.400 -0.077 0.000 1.144 149 E CB 0.406 30.096 29.700 -0.017 0.000 1.297 149 E HN 0.543 nan 8.360 nan 0.000 0.469 150 T N -3.486 111.101 114.554 0.056 0.000 2.948 150 T HA 0.134 4.478 4.350 -0.009 0.000 0.285 150 T C 1.143 175.970 174.700 0.211 0.000 1.019 150 T CA -0.778 61.401 62.100 0.132 0.000 1.013 150 T CB 1.411 70.312 68.868 0.055 0.000 1.117 150 T HN 0.414 nan 8.240 nan 0.000 0.533 151 H N -0.088 119.060 119.070 0.129 0.000 2.390 151 H HA -0.167 4.384 4.556 -0.009 0.000 0.298 151 H C 1.942 177.306 175.328 0.060 0.000 1.106 151 H CA 2.220 58.339 56.048 0.119 0.000 1.297 151 H CB 0.154 29.942 29.762 0.043 0.000 1.375 151 H HN 0.787 nan 8.280 nan 0.000 0.509 152 Q N -0.126 119.592 119.800 -0.137 0.000 2.124 152 Q HA -0.114 4.220 4.340 -0.009 0.000 0.202 152 Q C 1.961 177.802 176.000 -0.265 0.000 0.977 152 Q CA 1.947 57.601 55.803 -0.248 0.000 0.850 152 Q CB 0.194 28.831 28.738 -0.168 0.000 0.901 152 Q HN 0.468 nan 8.270 nan 0.000 0.429 153 T N -0.174 114.238 114.554 -0.237 0.000 2.737 153 T HA -0.136 4.209 4.350 -0.009 0.000 0.265 153 T C 1.405 175.924 174.700 -0.302 0.000 1.038 153 T CA 1.348 63.228 62.100 -0.366 0.000 1.144 153 T CB -0.483 68.155 68.868 -0.383 0.000 0.866 153 T HN 0.352 nan 8.240 nan 0.000 0.434 154 Y N 1.538 121.761 120.300 -0.129 0.000 2.165 154 Y HA -0.126 4.418 4.550 -0.010 0.000 0.286 154 Y C 2.468 178.310 175.900 -0.096 0.000 1.155 154 Y CA 1.076 59.135 58.100 -0.069 0.000 1.164 154 Y CB -0.623 37.827 38.460 -0.016 0.000 0.978 154 Y HN 0.221 nan 8.280 nan 0.000 0.513 155 D N -0.371 119.990 120.400 -0.066 0.000 2.104 155 D HA -0.172 4.462 4.640 -0.009 0.000 0.194 155 D C 2.124 178.379 176.300 -0.074 0.000 0.994 155 D CA 1.534 55.449 54.000 -0.142 0.000 0.830 155 D CB -0.154 40.413 40.800 -0.388 0.000 0.959 155 D HN 0.091 nan 8.370 nan 0.000 0.452 156 V N 0.500 120.348 119.914 -0.110 0.000 2.358 156 V HA -0.164 3.950 4.120 -0.009 0.000 0.246 156 V C 2.478 178.619 176.094 0.078 0.000 1.047 156 V CA 1.668 63.935 62.300 -0.055 0.000 1.035 156 V CB -0.831 30.903 31.823 -0.149 0.000 0.658 156 V HN 0.315 nan 8.190 nan 0.000 0.452 157 A N 0.311 123.210 122.820 0.131 0.000 1.930 157 A HA -0.233 4.082 4.320 -0.009 0.000 0.217 157 A C 2.409 180.052 177.584 0.099 0.000 1.175 157 A CA 1.966 54.130 52.037 0.212 0.000 0.627 157 A CB -0.518 18.606 19.000 0.206 0.000 0.815 157 A HN 0.526 nan 8.150 nan 0.000 0.443 158 R N -0.383 120.174 120.500 0.096 0.000 2.066 158 R HA -0.081 4.253 4.340 -0.009 0.000 0.232 158 R C 2.290 178.633 176.300 0.072 0.000 1.131 158 R CA 1.368 57.530 56.100 0.103 0.000 0.955 158 R CB -0.285 30.105 30.300 0.150 0.000 0.851 158 R HN 0.477 nan 8.270 nan 0.000 0.432 159 R N 0.332 120.860 120.500 0.046 0.000 2.096 159 R HA -0.128 4.206 4.340 -0.009 0.000 0.235 159 R C 2.343 178.663 176.300 0.033 0.000 1.127 159 R CA 1.198 57.312 56.100 0.023 0.000 0.968 159 R CB -0.509 29.789 30.300 -0.004 0.000 0.861 159 R HN 0.233 nan 8.270 nan 0.000 0.440 160 L N 0.681 121.933 121.223 0.048 0.000 2.027 160 L HA 0.006 4.340 4.340 -0.009 0.000 0.206 160 L C 2.194 179.077 176.870 0.021 0.000 1.074 160 L CA 2.100 56.972 54.840 0.053 0.000 0.745 160 L CB -1.115 40.977 42.059 0.055 0.000 0.898 160 L HN 0.156 nan 8.230 nan 0.000 0.433 161 G N -0.927 107.866 108.800 -0.013 0.000 2.476 161 G HA2 -0.312 3.642 3.960 -0.009 0.000 0.218 161 G HA3 -0.312 3.642 3.960 -0.009 0.000 0.218 161 G C 1.444 176.334 174.900 -0.017 0.000 1.164 161 G CA 0.989 46.058 45.100 -0.052 0.000 0.768 161 G HN 0.556 nan 8.290 nan 0.000 0.560 162 E N 0.492 120.701 120.200 0.014 0.000 2.085 162 E HA -0.159 4.186 4.350 -0.009 0.000 0.194 162 E C 2.981 179.614 176.600 0.054 0.000 0.994 162 E CA 1.467 57.889 56.400 0.036 0.000 0.801 162 E CB -0.157 29.569 29.700 0.043 0.000 0.743 162 E HN 0.610 nan 8.360 nan 0.000 0.453 163 S N 0.789 116.521 115.700 0.054 0.000 2.368 163 S HA -0.122 4.342 4.470 -0.009 0.000 0.224 163 S C 2.007 176.694 174.600 0.145 0.000 1.029 163 S CA 0.571 58.822 58.200 0.086 0.000 0.988 163 S CB -0.248 63.016 63.200 0.107 0.000 0.838 163 S HN 0.039 nan 8.310 nan 0.000 0.462 164 L N 1.764 123.077 121.223 0.150 0.000 2.079 164 L HA -0.019 4.316 4.340 -0.009 0.000 0.210 164 L C 2.895 179.938 176.870 0.288 0.000 1.081 164 L CA 1.693 56.682 54.840 0.249 0.000 0.752 164 L CB -1.546 40.521 42.059 0.013 0.000 0.896 164 L HN 0.404 nan 8.230 nan 0.000 0.433 165 Q N -0.717 119.172 119.800 0.148 0.000 2.079 165 Q HA -0.169 4.165 4.340 -0.009 0.000 0.200 165 Q C 2.128 178.207 176.000 0.131 0.000 0.974 165 Q CA 1.355 57.235 55.803 0.128 0.000 0.840 165 Q CB -0.542 28.227 28.738 0.050 0.000 0.898 165 Q HN 0.326 nan 8.270 nan 0.000 0.430 166 L N 0.025 121.326 121.223 0.130 0.000 2.042 166 L HA -0.118 4.217 4.340 -0.009 0.000 0.210 166 L C 2.041 178.944 176.870 0.054 0.000 1.076 166 L CA 1.716 56.620 54.840 0.106 0.000 0.749 166 L CB -0.597 41.541 42.059 0.133 0.000 0.893 166 L HN 0.374 nan 8.230 nan 0.000 0.432 167 I N -0.690 119.933 120.570 0.088 0.000 2.252 167 I HA -0.285 3.880 4.170 -0.009 0.000 0.245 167 I C 2.393 178.498 176.117 -0.020 0.000 1.102 167 I CA 1.243 62.554 61.300 0.019 0.000 1.385 167 I CB -0.574 37.457 38.000 0.051 0.000 1.064 167 I HN 0.445 nan 8.210 nan 0.000 0.414 168 N N 1.818 120.577 118.700 0.097 0.000 2.061 168 N HA -0.230 4.504 4.740 -0.009 0.000 0.193 168 N C 1.947 177.469 175.510 0.021 0.000 1.030 168 N CA 1.831 54.939 53.050 0.096 0.000 0.856 168 N CB -0.123 38.507 38.487 0.239 0.000 1.023 168 N HN 0.319 nan 8.380 nan 0.000 0.424 169 I N 0.546 121.107 120.570 -0.015 0.000 2.361 169 I HA -0.237 3.927 4.170 -0.009 0.000 0.251 169 I C 1.839 177.944 176.117 -0.019 0.000 1.133 169 I CA 0.437 61.687 61.300 -0.083 0.000 1.413 169 I CB -0.059 37.873 38.000 -0.113 0.000 1.073 169 I HN 0.145 nan 8.210 nan 0.000 0.424 170 L N 0.260 121.493 121.223 0.016 0.000 2.217 170 L HA -0.108 4.227 4.340 -0.009 0.000 0.211 170 L C 2.448 179.565 176.870 0.412 0.000 1.107 170 L CA 1.524 56.443 54.840 0.131 0.000 0.783 170 L CB -1.190 40.768 42.059 -0.167 0.000 0.919 170 L HN 0.213 nan 8.230 nan 0.000 0.442 171 R N -0.405 120.217 120.500 0.204 0.000 2.093 171 R HA -0.072 4.262 4.340 -0.009 0.000 0.224 171 R C 0.607 177.002 176.300 0.158 0.000 1.101 171 R CA 1.037 57.240 56.100 0.172 0.000 0.979 171 R CB 0.215 30.533 30.300 0.030 0.000 0.877 171 R HN 0.271 nan 8.270 nan 0.000 0.441 172 D N 0.421 120.892 120.400 0.119 0.000 2.342 172 D HA 0.015 4.649 4.640 -0.009 0.000 0.221 172 D C 1.610 177.980 176.300 0.117 0.000 1.101 172 D CA 0.066 54.126 54.000 0.099 0.000 0.837 172 D CB 0.656 41.494 40.800 0.063 0.000 0.938 172 D HN 0.016 nan 8.370 nan 0.000 0.508 173 V N 1.137 121.144 119.914 0.156 0.000 2.250 173 V HA -0.263 3.852 4.120 -0.009 0.000 0.250 173 V C 2.636 178.823 176.094 0.155 0.000 1.060 173 V CA 2.333 64.717 62.300 0.140 0.000 1.030 173 V CB -1.047 30.947 31.823 0.285 0.000 0.643 173 V HN 0.307 nan 8.190 nan 0.000 0.445 174 G N -0.343 108.548 108.800 0.151 0.000 2.480 174 G HA2 -0.278 3.676 3.960 -0.009 0.000 0.216 174 G HA3 -0.278 3.676 3.960 -0.009 0.000 0.216 174 G C 1.426 176.445 174.900 0.198 0.000 1.200 174 G CA 1.119 46.319 45.100 0.166 0.000 0.782 174 G HN 0.605 nan 8.290 nan 0.000 0.554 175 E N 0.503 120.780 120.200 0.128 0.000 2.118 175 E HA -0.104 4.241 4.350 -0.009 0.000 0.195 175 E C 2.173 178.809 176.600 0.060 0.000 0.992 175 E CA 1.099 57.554 56.400 0.092 0.000 0.804 175 E CB -0.078 29.664 29.700 0.070 0.000 0.741 175 E HN 0.278 nan 8.360 nan 0.000 0.458 176 D N 0.148 120.597 120.400 0.083 0.000 2.117 176 D HA -0.149 4.485 4.640 -0.009 0.000 0.197 176 D C 1.592 177.878 176.300 -0.024 0.000 0.987 176 D CA 0.739 54.770 54.000 0.051 0.000 0.829 176 D CB -0.252 40.641 40.800 0.155 0.000 0.961 176 D HN 0.104 nan 8.370 nan 0.000 0.460 177 F N 1.818 121.701 119.950 -0.111 0.000 2.186 177 F HA -0.079 4.444 4.527 -0.006 0.000 0.299 177 F C 2.069 177.717 175.800 -0.253 0.000 1.090 177 F CA 1.224 59.110 58.000 -0.189 0.000 1.307 177 F CB -0.090 38.803 39.000 -0.178 0.000 1.019 177 F HN -0.113 nan 8.300 nan 0.000 0.489 178 E N -0.180 119.883 120.200 -0.228 0.000 2.209 178 E HA -0.209 4.135 4.350 -0.009 0.000 0.196 178 E C 0.699 177.118 176.600 -0.302 0.000 0.993 178 E CA 1.130 57.350 56.400 -0.301 0.000 0.819 178 E CB -0.199 29.465 29.700 -0.061 0.000 0.745 178 E HN 0.400 nan 8.360 nan 0.000 0.477 179 N N 0.601 119.153 118.700 -0.248 0.000 2.320 179 N HA 0.038 4.773 4.740 -0.009 0.000 0.237 179 N C -0.669 174.654 175.510 -0.311 0.000 1.129 179 N CA 0.179 53.094 53.050 -0.225 0.000 0.854 179 N CB 0.915 39.317 38.487 -0.141 0.000 1.083 179 N HN 0.058 nan 8.380 nan 0.000 0.504 180 E N -0.226 119.722 120.200 -0.420 0.000 3.070 180 E HA -0.208 4.136 4.350 -0.009 0.000 0.285 180 E C -0.668 175.647 176.600 -0.475 0.000 0.972 180 E CA 0.771 56.907 56.400 -0.439 0.000 0.915 180 E CB -0.483 29.025 29.700 -0.321 0.000 1.466 180 E HN 0.298 nan 8.360 nan 0.000 0.432 181 R N 0.081 120.271 120.500 -0.517 0.000 2.514 181 R HA 0.644 4.979 4.340 -0.009 0.000 0.301 181 R C -0.126 175.930 176.300 -0.406 0.000 0.962 181 R CA -0.677 54.936 56.100 -0.812 0.000 0.882 181 R CB 1.264 30.971 30.300 -0.989 0.000 1.143 181 R HN 0.033 nan 8.270 nan 0.000 0.452 182 I N 2.208 122.565 120.570 -0.355 0.000 2.466 182 I HA 0.235 4.400 4.170 -0.009 0.000 0.289 182 I C -0.041 175.935 176.117 -0.234 0.000 1.026 182 I CA -0.486 60.733 61.300 -0.136 0.000 1.078 182 I CB 1.778 39.816 38.000 0.063 0.000 1.249 182 I HN 0.560 nan 8.210 nan 0.000 0.429 183 Y N 4.138 124.401 120.300 -0.061 0.000 2.507 183 Y HA 0.260 4.804 4.550 -0.011 0.000 0.263 183 Y C 0.683 176.700 175.900 0.195 0.000 1.093 183 Y CA -0.134 58.019 58.100 0.089 0.000 1.285 183 Y CB 0.187 38.643 38.460 -0.008 0.000 1.115 183 Y HN 0.277 nan 8.280 nan 0.000 0.533 184 F N 1.255 121.316 119.950 0.186 0.000 2.595 184 F HA 0.060 4.579 4.527 -0.014 0.000 0.359 184 F C 1.144 177.073 175.800 0.215 0.000 1.147 184 F CA -0.946 57.119 58.000 0.108 0.000 1.341 184 F CB -0.007 39.097 39.000 0.172 0.000 1.104 184 F HN -0.168 nan 8.300 nan 0.000 0.603 185 S N 2.923 118.887 115.700 0.440 0.000 2.601 185 S HA 0.244 4.709 4.470 -0.009 0.000 0.271 185 S C 1.066 175.805 174.600 0.232 0.000 1.305 185 S CA -0.886 57.504 58.200 0.317 0.000 1.022 185 S CB 1.307 64.650 63.200 0.237 0.000 0.940 185 S HN 0.568 nan 8.310 nan 0.000 0.525 186 K N 1.056 121.552 120.400 0.161 0.000 2.059 186 K HA -0.213 4.101 4.320 -0.009 0.000 0.212 186 K C 2.234 178.894 176.600 0.101 0.000 1.050 186 K CA 1.831 58.185 56.287 0.112 0.000 0.927 186 K CB -0.550 31.991 32.500 0.069 0.000 0.714 186 K HN 0.819 nan 8.250 nan 0.000 0.447 187 Q N 1.090 120.945 119.800 0.092 0.000 2.061 187 Q HA -0.215 4.120 4.340 -0.009 0.000 0.204 187 Q C 2.087 178.127 176.000 0.067 0.000 0.984 187 Q CA 1.679 57.522 55.803 0.066 0.000 0.846 187 Q CB -0.018 28.753 28.738 0.055 0.000 0.902 187 Q HN 0.051 nan 8.270 nan 0.000 0.421 188 R N -0.257 120.299 120.500 0.092 0.000 2.119 188 R HA 0.018 4.352 4.340 -0.009 0.000 0.222 188 R C 2.202 178.575 176.300 0.122 0.000 1.088 188 R CA 0.414 56.552 56.100 0.063 0.000 0.984 188 R CB -0.482 29.823 30.300 0.009 0.000 0.884 188 R HN 0.232 nan 8.270 nan 0.000 0.447 189 L N 0.899 122.207 121.223 0.142 0.000 1.994 189 L HA -0.104 4.230 4.340 -0.009 0.000 0.208 189 L C 2.120 179.062 176.870 0.121 0.000 1.071 189 L CA 1.893 56.825 54.840 0.153 0.000 0.745 189 L CB -1.029 41.138 42.059 0.180 0.000 0.892 189 L HN 0.170 nan 8.230 nan 0.000 0.431 190 K N -0.619 119.833 120.400 0.086 0.000 2.032 190 K HA -0.266 4.048 4.320 -0.009 0.000 0.209 190 K C 2.159 178.772 176.600 0.022 0.000 1.048 190 K CA 1.841 58.155 56.287 0.046 0.000 0.927 190 K CB -0.136 32.383 32.500 0.032 0.000 0.712 190 K HN 0.390 nan 8.250 nan 0.000 0.441 191 Q N -0.742 119.072 119.800 0.023 0.000 2.124 191 Q HA -0.200 4.134 4.340 -0.009 0.000 0.202 191 Q C 1.028 176.947 176.000 -0.135 0.000 0.977 191 Q CA 1.628 57.394 55.803 -0.062 0.000 0.850 191 Q CB -0.035 28.651 28.738 -0.087 0.000 0.901 191 Q HN 0.495 nan 8.270 nan 0.000 0.429 192 Y N 0.608 120.872 120.300 -0.059 0.000 2.457 192 Y HA 0.167 4.711 4.550 -0.010 0.000 0.263 192 Y C -0.274 175.637 175.900 0.019 0.000 1.164 192 Y CA 0.252 58.344 58.100 -0.014 0.000 1.274 192 Y CB 0.663 39.088 38.460 -0.058 0.000 1.097 192 Y HN 0.171 nan 8.280 nan 0.000 0.523 193 E N -0.109 120.112 120.200 0.035 0.000 2.320 193 E HA -0.171 4.173 4.350 -0.009 0.000 0.234 193 E C -1.167 175.388 176.600 -0.075 0.000 1.183 193 E CA 0.123 56.456 56.400 -0.112 0.000 0.713 193 E CB -1.586 27.903 29.700 -0.351 0.000 1.226 193 E HN 0.024 nan 8.360 nan 0.000 0.382 194 V N 0.884 120.840 119.914 0.070 0.000 2.495 194 V HA 0.380 4.495 4.120 -0.009 0.000 0.298 194 V C -0.177 175.988 176.094 0.118 0.000 1.031 194 V CA -0.551 61.831 62.300 0.137 0.000 0.871 194 V CB 2.052 34.016 31.823 0.236 0.000 0.988 194 V HN 0.222 nan 8.190 nan 0.000 0.432 195 D N 3.465 123.920 120.400 0.091 0.000 2.469 195 D HA 0.418 5.052 4.640 -0.009 0.000 0.251 195 D C 1.027 177.337 176.300 0.016 0.000 1.173 195 D CA -0.523 53.515 54.000 0.062 0.000 0.882 195 D CB 1.037 41.856 40.800 0.031 0.000 1.129 195 D HN 0.240 nan 8.370 nan 0.000 0.549 196 I N 2.717 123.296 120.570 0.015 0.000 2.194 196 I HA -0.263 3.902 4.170 -0.009 0.000 0.246 196 I C 2.280 178.098 176.117 -0.500 0.000 1.093 196 I CA 1.282 62.492 61.300 -0.149 0.000 1.355 196 I CB -1.491 36.453 38.000 -0.094 0.000 1.046 196 I HN 0.525 nan 8.210 nan 0.000 0.413 197 A N 0.196 122.714 122.820 -0.504 0.000 1.940 197 A HA -0.239 4.075 4.320 -0.009 0.000 0.219 197 A C 2.380 179.860 177.584 -0.174 0.000 1.176 197 A CA 1.835 53.576 52.037 -0.494 0.000 0.631 197 A CB -0.555 18.470 19.000 0.041 0.000 0.814 197 A HN 0.465 nan 8.150 nan 0.000 0.446 198 E N 0.150 120.295 120.200 -0.091 0.000 2.047 198 E HA -0.106 4.238 4.350 -0.009 0.000 0.191 198 E C 2.068 178.648 176.600 -0.035 0.000 0.987 198 E CA 1.578 57.964 56.400 -0.025 0.000 0.799 198 E CB -0.216 29.481 29.700 -0.005 0.000 0.752 198 E HN 0.341 nan 8.360 nan 0.000 0.449 199 V N 0.861 120.722 119.914 -0.090 0.000 2.515 199 V HA -0.239 3.876 4.120 -0.009 0.000 0.250 199 V C 2.308 178.335 176.094 -0.112 0.000 1.058 199 V CA 1.841 64.059 62.300 -0.137 0.000 1.064 199 V CB -0.858 30.791 31.823 -0.290 0.000 0.675 199 V HN 0.323 nan 8.190 nan 0.000 0.461 200 Y N 0.539 120.678 120.300 -0.269 0.000 2.181 200 Y HA -0.251 4.296 4.550 -0.005 0.000 0.288 200 Y C 2.762 178.699 175.900 0.060 0.000 1.146 200 Y CA 2.199 60.194 58.100 -0.174 0.000 1.164 200 Y CB 0.026 38.259 38.460 -0.377 0.000 0.982 200 Y HN 0.199 nan 8.280 nan 0.000 0.515 201 Q N -0.400 119.526 119.800 0.209 0.000 2.137 201 Q HA -0.137 4.198 4.340 -0.009 0.000 0.198 201 Q C 1.037 177.064 176.000 0.044 0.000 0.960 201 Q CA 1.354 57.254 55.803 0.161 0.000 0.847 201 Q CB 0.109 28.939 28.738 0.152 0.000 0.915 201 Q HN 0.490 nan 8.270 nan 0.000 0.448 202 N N -1.071 117.639 118.700 0.016 0.000 2.348 202 N HA 0.165 4.900 4.740 -0.009 0.000 0.183 202 N C 0.102 175.596 175.510 -0.026 0.000 1.094 202 N CA 1.021 54.067 53.050 -0.006 0.000 0.885 202 N CB 1.655 40.145 38.487 0.005 0.000 1.065 202 N HN 0.262 nan 8.380 nan 0.000 0.472 203 G N 0.244 109.022 108.800 -0.037 0.000 2.479 203 G HA2 -0.106 3.848 3.960 -0.009 0.000 0.686 203 G HA3 -0.106 3.848 3.960 -0.009 0.000 0.686 203 G C -0.506 174.360 174.900 -0.057 0.000 1.295 203 G CA -0.549 44.525 45.100 -0.043 0.000 0.922 203 G HN 0.319 nan 8.290 nan 0.000 0.582 204 V N -0.343 119.544 119.914 -0.044 0.000 2.720 204 V HA 0.489 4.604 4.120 -0.009 0.000 0.307 204 V C 0.485 176.599 176.094 0.034 0.000 1.071 204 V CA 0.435 62.730 62.300 -0.009 0.000 1.199 204 V CB 0.697 32.560 31.823 0.067 0.000 0.900 204 V HN 1.838 nan 8.190 nan 0.000 0.494 205 N N 2.900 121.649 118.700 0.081 0.000 2.701 205 N HA 0.419 5.154 4.740 -0.009 0.000 0.290 205 N C 0.234 175.793 175.510 0.082 0.000 1.338 205 N CA -0.981 52.123 53.050 0.089 0.000 0.799 205 N CB 0.483 39.047 38.487 0.129 0.000 1.491 205 N HN 0.419 nan 8.380 nan 0.000 0.540 206 N N -0.517 118.192 118.700 0.016 0.000 2.381 206 N HA -0.097 4.637 4.740 -0.009 0.000 0.182 206 N C 1.051 176.519 175.510 -0.071 0.000 1.025 206 N CA 0.785 53.798 53.050 -0.063 0.000 0.888 206 N CB -0.458 37.960 38.487 -0.115 0.000 0.965 206 N HN 0.521 nan 8.380 nan 0.000 0.438 207 H N -0.640 118.482 119.070 0.087 0.000 2.321 207 H HA -0.138 4.414 4.556 -0.007 0.000 0.300 207 H C 1.699 177.107 175.328 0.133 0.000 1.087 207 H CA 1.256 57.381 56.048 0.128 0.000 1.319 207 H CB -0.446 29.392 29.762 0.127 0.000 1.379 207 H HN 0.297 nan 8.280 nan 0.000 0.501 208 Y N 1.506 121.885 120.300 0.130 0.000 2.145 208 Y HA -0.170 4.367 4.550 -0.021 0.000 0.286 208 Y C 2.567 178.452 175.900 -0.026 0.000 1.145 208 Y CA 1.132 59.270 58.100 0.064 0.000 1.148 208 Y CB -0.584 37.910 38.460 0.056 0.000 0.981 208 Y HN -0.001 nan 8.280 nan 0.000 0.507 209 I N 0.049 120.533 120.570 -0.144 0.000 2.163 209 I HA -0.350 3.814 4.170 -0.009 0.000 0.243 209 I C 2.017 178.025 176.117 -0.181 0.000 1.085 209 I CA 1.693 62.756 61.300 -0.395 0.000 1.347 209 I CB -0.541 37.205 38.000 -0.423 0.000 1.044 209 I HN 0.196 nan 8.210 nan 0.000 0.408 210 D N 0.768 121.129 120.400 -0.066 0.000 2.092 210 D HA -0.197 4.437 4.640 -0.009 0.000 0.193 210 D C 2.002 178.189 176.300 -0.188 0.000 0.994 210 D CA 1.258 55.273 54.000 0.024 0.000 0.828 210 D CB -0.401 40.530 40.800 0.218 0.000 0.963 210 D HN 0.175 nan 8.370 nan 0.000 0.450 211 L N -0.620 120.351 121.223 -0.420 0.000 2.046 211 L HA -0.085 4.249 4.340 -0.009 0.000 0.208 211 L C 2.088 178.648 176.870 -0.517 0.000 1.077 211 L CA 1.617 55.931 54.840 -0.877 0.000 0.747 211 L CB -0.698 40.936 42.059 -0.709 0.000 0.896 211 L HN 0.203 nan 8.230 nan 0.000 0.432 212 W N 0.478 121.435 121.300 -0.571 0.000 2.379 212 W HA -0.149 4.529 4.660 0.029 0.000 0.307 212 W C 2.349 178.815 176.519 -0.089 0.000 1.200 212 W CA 1.561 58.713 57.345 -0.323 0.000 1.297 212 W CB 0.149 29.350 29.460 -0.431 0.000 1.140 212 W HN 0.112 nan 8.180 nan 0.000 0.507 213 E N -0.559 119.807 120.200 0.276 0.000 2.150 213 E HA -0.274 4.071 4.350 -0.009 0.000 0.193 213 E C 1.725 178.337 176.600 0.020 0.000 0.985 213 E CA 1.454 57.991 56.400 0.227 0.000 0.814 213 E CB -1.149 28.688 29.700 0.229 0.000 0.752 213 E HN 0.536 nan 8.360 nan 0.000 0.466 214 Y N 0.616 120.793 120.300 -0.204 0.000 2.128 214 Y HA -0.317 4.225 4.550 -0.012 0.000 0.284 214 Y C 1.985 177.712 175.900 -0.288 0.000 1.154 214 Y CA 1.747 59.674 58.100 -0.287 0.000 1.149 214 Y CB -0.480 37.653 38.460 -0.544 0.000 0.976 214 Y HN -0.020 nan 8.280 nan 0.000 0.505 215 Y N -0.314 119.865 120.300 -0.201 0.000 2.242 215 Y HA -0.083 4.459 4.550 -0.013 0.000 0.291 215 Y C 2.640 178.366 175.900 -0.290 0.000 1.137 215 Y CA 1.051 59.014 58.100 -0.229 0.000 1.181 215 Y CB -1.060 37.320 38.460 -0.133 0.000 0.989 215 Y HN 0.251 nan 8.280 nan 0.000 0.527 216 A N 0.014 122.691 122.820 -0.238 0.000 1.972 216 A HA -0.108 4.207 4.320 -0.009 0.000 0.219 216 A C 2.445 179.963 177.584 -0.111 0.000 1.169 216 A CA 1.644 53.526 52.037 -0.257 0.000 0.635 216 A CB -1.110 17.697 19.000 -0.321 0.000 0.810 216 A HN 0.387 nan 8.150 nan 0.000 0.446 217 A N 0.072 122.822 122.820 -0.116 0.000 1.902 217 A HA -0.078 4.237 4.320 -0.009 0.000 0.217 217 A C 2.107 179.623 177.584 -0.114 0.000 1.181 217 A CA 1.474 53.453 52.037 -0.096 0.000 0.623 217 A CB -0.579 18.348 19.000 -0.123 0.000 0.818 217 A HN 0.493 nan 8.150 nan 0.000 0.443 218 I N -0.303 120.157 120.570 -0.183 0.000 2.179 218 I HA -0.302 3.863 4.170 -0.009 0.000 0.242 218 I C 2.960 179.036 176.117 -0.068 0.000 1.088 218 I CA 1.186 62.398 61.300 -0.146 0.000 1.357 218 I CB -0.329 37.587 38.000 -0.139 0.000 1.051 218 I HN 0.374 nan 8.210 nan 0.000 0.409 219 A N 0.306 123.106 122.820 -0.032 0.000 1.930 219 A HA -0.187 4.128 4.320 -0.009 0.000 0.217 219 A C 2.184 179.809 177.584 0.068 0.000 1.175 219 A CA 1.415 53.462 52.037 0.016 0.000 0.627 219 A CB -0.496 18.511 19.000 0.012 0.000 0.815 219 A HN 0.436 nan 8.150 nan 0.000 0.443 220 E N -0.313 119.915 120.200 0.047 0.000 2.077 220 E HA -0.194 4.150 4.350 -0.009 0.000 0.193 220 E C 2.078 178.773 176.600 0.159 0.000 0.989 220 E CA 1.209 57.677 56.400 0.113 0.000 0.800 220 E CB -0.148 29.593 29.700 0.068 0.000 0.746 220 E HN 0.578 nan 8.360 nan 0.000 0.452 221 K N 0.946 121.385 120.400 0.066 0.000 2.057 221 K HA -0.184 4.131 4.320 -0.009 0.000 0.206 221 K C 1.371 177.993 176.600 0.036 0.000 1.050 221 K CA 1.486 57.797 56.287 0.040 0.000 0.935 221 K CB 0.071 32.565 32.500 -0.010 0.000 0.715 221 K HN 0.009 nan 8.250 nan 0.000 0.439 222 D N 0.156 120.575 120.400 0.031 0.000 2.178 222 D HA -0.150 4.485 4.640 -0.009 0.000 0.202 222 D C 1.610 177.953 176.300 0.071 0.000 0.974 222 D CA 0.719 54.731 54.000 0.020 0.000 0.841 222 D CB -0.317 40.474 40.800 -0.015 0.000 0.953 222 D HN 0.252 nan 8.370 nan 0.000 0.478 223 F N 1.957 121.911 119.950 0.007 0.000 2.134 223 F HA -0.126 4.398 4.527 -0.005 0.000 0.299 223 F C 2.242 178.062 175.800 0.032 0.000 1.097 223 F CA 1.345 59.365 58.000 0.033 0.000 1.264 223 F CB 0.018 39.051 39.000 0.054 0.000 1.001 223 F HN -0.236 nan 8.300 nan 0.000 0.479 224 R N 0.326 120.770 120.500 -0.095 0.000 2.096 224 R HA -0.149 4.186 4.340 -0.009 0.000 0.235 224 R C 1.860 178.050 176.300 -0.184 0.000 1.127 224 R CA 1.654 57.640 56.100 -0.190 0.000 0.968 224 R CB -0.527 29.777 30.300 0.006 0.000 0.861 224 R HN 0.389 nan 8.270 nan 0.000 0.440 225 D N -0.084 120.250 120.400 -0.110 0.000 2.149 225 D HA -0.086 4.548 4.640 -0.009 0.000 0.201 225 D C 1.977 178.214 176.300 -0.105 0.000 0.972 225 D CA 0.760 54.707 54.000 -0.088 0.000 0.835 225 D CB -0.067 40.698 40.800 -0.058 0.000 0.966 225 D HN -0.008 nan 8.370 nan 0.000 0.476 226 V N 1.563 121.407 119.914 -0.117 0.000 2.255 226 V HA -0.261 3.853 4.120 -0.009 0.000 0.247 226 V C 2.551 178.567 176.094 -0.131 0.000 1.051 226 V CA 1.272 63.516 62.300 -0.094 0.000 1.018 226 V CB -0.320 31.471 31.823 -0.052 0.000 0.641 226 V HN 0.190 nan 8.190 nan 0.000 0.445 227 M N -0.473 118.960 119.600 -0.279 0.000 2.106 227 M HA -0.196 4.278 4.480 -0.009 0.000 0.259 227 M C 1.973 178.199 176.300 -0.123 0.000 1.068 227 M CA 1.700 56.849 55.300 -0.252 0.000 1.100 227 M CB -1.509 30.829 32.600 -0.437 0.000 1.351 227 M HN 0.364 nan 8.290 nan 0.000 0.404 228 D N 0.072 120.400 120.400 -0.121 0.000 2.221 228 D HA -0.160 4.475 4.640 -0.009 0.000 0.204 228 D C 1.459 177.720 176.300 -0.065 0.000 0.982 228 D CA 1.063 55.015 54.000 -0.079 0.000 0.857 228 D CB -0.155 40.601 40.800 -0.074 0.000 0.934 228 D HN 0.519 nan 8.370 nan 0.000 0.475 229 Q N -0.410 119.348 119.800 -0.071 0.000 2.204 229 Q HA 0.168 4.503 4.340 -0.009 0.000 0.209 229 Q C 1.490 177.450 176.000 -0.067 0.000 0.861 229 Q CA -0.343 55.411 55.803 -0.082 0.000 0.971 229 Q CB 0.555 29.228 28.738 -0.108 0.000 1.095 229 Q HN 0.155 nan 8.270 nan 0.000 0.486 230 I N 0.876 121.450 120.570 0.006 0.000 2.423 230 I HA -0.275 3.889 4.170 -0.009 0.000 0.254 230 I C 1.458 177.643 176.117 0.112 0.000 1.151 230 I CA 1.566 62.940 61.300 0.123 0.000 1.421 230 I CB 0.187 38.275 38.000 0.146 0.000 1.079 230 I HN 0.005 nan 8.210 nan 0.000 0.431 231 K N -0.448 119.971 120.400 0.031 0.000 2.574 231 K HA -0.056 4.259 4.320 -0.009 0.000 0.193 231 K C 1.949 178.516 176.600 -0.055 0.000 1.035 231 K CA 0.586 56.886 56.287 0.021 0.000 0.982 231 K CB -0.105 32.398 32.500 0.005 0.000 0.795 231 K HN 0.276 nan 8.250 nan 0.000 0.491 232 V N 0.983 120.786 119.914 -0.184 0.000 2.809 232 V HA -0.107 4.008 4.120 -0.009 0.000 0.256 232 V C 0.404 176.269 176.094 -0.382 0.000 1.080 232 V CA 1.115 63.207 62.300 -0.347 0.000 1.102 232 V CB -0.174 31.332 31.823 -0.527 0.000 0.705 232 V HN 0.031 nan 8.190 nan 0.000 0.475 233 F N 0.730 120.661 119.950 -0.032 0.000 2.370 233 F HA 0.406 4.927 4.527 -0.009 0.000 0.324 233 F C 1.137 176.920 175.800 -0.029 0.000 1.116 233 F CA -0.402 57.572 58.000 -0.044 0.000 1.123 233 F CB 0.527 39.488 39.000 -0.065 0.000 1.238 233 F HN 0.016 nan 8.300 nan 0.000 0.536 234 S N 2.448 118.242 115.700 0.157 0.000 2.569 234 S HA 0.002 4.466 4.470 -0.009 0.000 0.274 234 S C 1.159 175.775 174.600 0.026 0.000 1.353 234 S CA -0.715 57.518 58.200 0.055 0.000 1.023 234 S CB 0.439 63.640 63.200 0.002 0.000 0.876 234 S HN 0.656 nan 8.310 nan 0.000 0.540 235 I N 1.383 121.951 120.570 -0.003 0.000 2.315 235 I HA -0.082 4.082 4.170 -0.009 0.000 0.248 235 I C 1.971 178.027 176.117 -0.102 0.000 1.117 235 I CA 1.622 62.900 61.300 -0.036 0.000 1.404 235 I CB -1.343 36.652 38.000 -0.009 0.000 1.071 235 I HN 0.804 nan 8.210 nan 0.000 0.419 236 E N 1.035 121.186 120.200 -0.081 0.000 2.150 236 E HA -0.091 4.253 4.350 -0.009 0.000 0.193 236 E C 2.134 178.664 176.600 -0.117 0.000 0.985 236 E CA 1.392 57.733 56.400 -0.098 0.000 0.814 236 E CB -0.329 29.322 29.700 -0.081 0.000 0.752 236 E HN 0.545 nan 8.360 nan 0.000 0.466 237 A N 0.418 123.174 122.820 -0.107 0.000 2.072 237 A HA -0.098 4.217 4.320 -0.009 0.000 0.216 237 A C 1.910 179.404 177.584 -0.151 0.000 1.156 237 A CA 0.527 52.484 52.037 -0.133 0.000 0.701 237 A CB -0.174 18.740 19.000 -0.142 0.000 0.816 237 A HN 0.138 nan 8.150 nan 0.000 0.458 238 Q N -0.148 119.569 119.800 -0.139 0.000 2.077 238 Q HA -0.179 4.156 4.340 -0.009 0.000 0.206 238 Q C -0.614 175.270 176.000 -0.193 0.000 0.989 238 Q CA 2.144 57.863 55.803 -0.140 0.000 0.853 238 Q CB -1.125 27.520 28.738 -0.155 0.000 0.907 238 Q HN 0.499 nan 8.270 nan 0.000 0.418 239 P HA -0.116 nan 4.420 nan 0.000 0.217 239 P C 0.838 178.222 177.300 0.139 0.000 1.151 239 P CA 1.005 64.046 63.100 -0.098 0.000 0.828 239 P CB 0.054 31.701 31.700 -0.090 0.000 0.788 240 I N -1.305 119.286 120.570 0.035 0.000 2.353 240 I HA -0.144 4.020 4.170 -0.009 0.000 0.248 240 I C 2.287 178.391 176.117 -0.023 0.000 1.119 240 I CA 1.171 62.464 61.300 -0.011 0.000 1.417 240 I CB -0.772 37.167 38.000 -0.102 0.000 1.078 240 I HN -0.146 nan 8.210 nan 0.000 0.421 241 I N 0.047 120.564 120.570 -0.088 0.000 2.179 241 I HA -0.298 3.866 4.170 -0.009 0.000 0.242 241 I C 2.534 178.661 176.117 0.018 0.000 1.088 241 I CA 1.474 62.692 61.300 -0.136 0.000 1.357 241 I CB -0.346 37.454 38.000 -0.333 0.000 1.051 241 I HN 0.299 nan 8.210 nan 0.000 0.409 242 E N 0.937 121.193 120.200 0.094 0.000 2.085 242 E HA -0.280 4.064 4.350 -0.009 0.000 0.194 242 E C 2.199 178.952 176.600 0.255 0.000 0.994 242 E CA 1.216 57.741 56.400 0.207 0.000 0.801 242 E CB -0.005 29.847 29.700 0.254 0.000 0.743 242 E HN 0.274 nan 8.360 nan 0.000 0.453 243 L N 0.886 122.252 121.223 0.237 0.000 1.989 243 L HA -0.148 4.186 4.340 -0.009 0.000 0.211 243 L C 2.292 179.298 176.870 0.227 0.000 1.071 243 L CA 2.396 57.386 54.840 0.250 0.000 0.749 243 L CB -0.957 41.236 42.059 0.223 0.000 0.890 243 L HN 0.174 nan 8.230 nan 0.000 0.431 244 A N -0.582 122.360 122.820 0.204 0.000 1.908 244 A HA -0.161 4.154 4.320 -0.009 0.000 0.218 244 A C 2.440 180.221 177.584 0.329 0.000 1.181 244 A CA 2.144 54.363 52.037 0.302 0.000 0.627 244 A CB -1.251 17.838 19.000 0.147 0.000 0.818 244 A HN 0.621 nan 8.150 nan 0.000 0.445 245 A N -0.446 122.528 122.820 0.256 0.000 1.877 245 A HA -0.146 4.169 4.320 -0.009 0.000 0.216 245 A C 2.272 180.001 177.584 0.242 0.000 1.186 245 A CA 1.429 53.664 52.037 0.329 0.000 0.620 245 A CB -0.451 18.852 19.000 0.505 0.000 0.822 245 A HN 0.517 nan 8.150 nan 0.000 0.443 246 R N -0.765 119.883 120.500 0.246 0.000 2.115 246 R HA 0.008 4.342 4.340 -0.009 0.000 0.230 246 R C 1.984 178.329 176.300 0.076 0.000 1.111 246 R CA 1.280 57.438 56.100 0.096 0.000 0.976 246 R CB -0.505 29.903 30.300 0.181 0.000 0.870 246 R HN 0.574 nan 8.270 nan 0.000 0.445 247 I N -0.189 120.472 120.570 0.151 0.000 2.208 247 I HA -0.320 3.844 4.170 -0.009 0.000 0.245 247 I C 2.000 178.226 176.117 0.182 0.000 1.097 247 I CA 1.404 62.778 61.300 0.124 0.000 1.363 247 I CB -0.277 37.785 38.000 0.103 0.000 1.051 247 I HN 0.082 nan 8.210 nan 0.000 0.413 248 Y N 0.213 120.541 120.300 0.047 0.000 2.293 248 Y HA -0.153 4.395 4.550 -0.004 0.000 0.291 248 Y C 2.374 178.251 175.900 -0.038 0.000 1.137 248 Y CA 0.797 58.926 58.100 0.048 0.000 1.202 248 Y CB -0.196 38.375 38.460 0.185 0.000 0.990 248 Y HN 0.069 nan 8.280 nan 0.000 0.537 249 I N -0.207 120.337 120.570 -0.043 0.000 2.361 249 I HA -0.233 3.931 4.170 -0.009 0.000 0.251 249 I C 2.221 178.279 176.117 -0.098 0.000 1.133 249 I CA 1.392 62.575 61.300 -0.196 0.000 1.413 249 I CB -0.963 36.747 38.000 -0.485 0.000 1.073 249 I HN 0.178 nan 8.210 nan 0.000 0.424 250 E N 1.182 121.346 120.200 -0.061 0.000 2.150 250 E HA -0.140 4.205 4.350 -0.009 0.000 0.193 250 E C 2.175 178.740 176.600 -0.059 0.000 0.985 250 E CA 0.730 57.100 56.400 -0.051 0.000 0.814 250 E CB -0.074 29.601 29.700 -0.042 0.000 0.752 250 E HN 0.242 nan 8.360 nan 0.000 0.466 251 I N 0.635 121.158 120.570 -0.078 0.000 2.194 251 I HA -0.302 3.863 4.170 -0.009 0.000 0.246 251 I C 2.203 178.309 176.117 -0.018 0.000 1.093 251 I CA 1.210 62.447 61.300 -0.105 0.000 1.355 251 I CB -1.014 36.817 38.000 -0.281 0.000 1.046 251 I HN 0.242 nan 8.210 nan 0.000 0.413 252 L N 0.053 121.295 121.223 0.031 0.000 2.046 252 L HA -0.240 4.095 4.340 -0.009 0.000 0.208 252 L C 2.152 179.099 176.870 0.128 0.000 1.077 252 L CA 1.422 56.381 54.840 0.198 0.000 0.747 252 L CB -0.636 41.532 42.059 0.180 0.000 0.896 252 L HN 0.177 nan 8.230 nan 0.000 0.432 253 D N -0.519 119.896 120.400 0.023 0.000 2.149 253 D HA -0.139 4.495 4.640 -0.009 0.000 0.201 253 D C 2.246 178.492 176.300 -0.090 0.000 0.972 253 D CA 0.688 54.670 54.000 -0.031 0.000 0.835 253 D CB 0.054 40.834 40.800 -0.034 0.000 0.966 253 D HN 0.179 nan 8.370 nan 0.000 0.476 254 E N 0.210 120.359 120.200 -0.084 0.000 2.118 254 E HA -0.114 4.230 4.350 -0.009 0.000 0.195 254 E C 2.307 178.823 176.600 -0.141 0.000 0.992 254 E CA 0.439 56.772 56.400 -0.112 0.000 0.804 254 E CB -0.188 29.449 29.700 -0.105 0.000 0.741 254 E HN 0.201 nan 8.360 nan 0.000 0.458 255 V N 1.397 121.234 119.914 -0.128 0.000 2.307 255 V HA -0.244 3.871 4.120 -0.009 0.000 0.245 255 V C 2.430 178.164 176.094 -0.600 0.000 1.045 255 V CA 1.717 63.868 62.300 -0.249 0.000 1.024 255 V CB -0.467 31.290 31.823 -0.109 0.000 0.651 255 V HN 0.190 nan 8.190 nan 0.000 0.449 256 R N -0.316 119.808 120.500 -0.628 0.000 2.094 256 R HA -0.214 4.121 4.340 -0.009 0.000 0.239 256 R C 2.440 178.424 176.300 -0.526 0.000 1.137 256 R CA 1.745 57.366 56.100 -0.799 0.000 0.943 256 R CB -0.482 29.604 30.300 -0.356 0.000 0.850 256 R HN 0.526 nan 8.270 nan 0.000 0.433 257 Q N -0.074 119.546 119.800 -0.299 0.000 2.135 257 Q HA -0.108 4.226 4.340 -0.009 0.000 0.204 257 Q C 1.660 177.545 176.000 -0.192 0.000 0.981 257 Q CA 1.587 57.273 55.803 -0.196 0.000 0.856 257 Q CB -0.040 28.613 28.738 -0.141 0.000 0.902 257 Q HN 0.340 nan 8.270 nan 0.000 0.425 258 A N 0.779 123.464 122.820 -0.225 0.000 2.327 258 A HA -0.007 4.307 4.320 -0.009 0.000 0.228 258 A C 0.546 178.024 177.584 -0.178 0.000 1.275 258 A CA 0.054 51.994 52.037 -0.162 0.000 0.875 258 A CB -0.734 18.195 19.000 -0.119 0.000 0.925 258 A HN 0.612 nan 8.150 nan 0.000 0.493 259 N N -0.815 117.716 118.700 -0.281 0.000 2.710 259 N HA -0.302 4.432 4.740 -0.009 0.000 0.249 259 N C -0.781 174.742 175.510 0.021 0.000 1.059 259 N CA 0.725 53.676 53.050 -0.164 0.000 0.720 259 N CB -1.026 37.470 38.487 0.015 0.000 0.983 259 N HN 0.678 nan 8.380 nan 0.000 0.544 260 Y N -3.997 116.199 120.300 -0.174 0.000 4.032 260 Y HA -0.283 4.251 4.550 -0.026 0.000 0.230 260 Y C 0.787 176.650 175.900 -0.061 0.000 1.202 260 Y CA 0.818 58.797 58.100 -0.201 0.000 1.878 260 Y CB -2.852 35.474 38.460 -0.222 0.000 1.586 260 Y HN 0.169 nan 8.280 nan 0.000 0.673 261 T N 0.554 115.138 114.554 0.050 0.000 2.934 261 T HA 0.128 4.473 4.350 -0.009 0.000 0.321 261 T C 0.997 175.726 174.700 0.048 0.000 1.080 261 T CA -0.133 62.006 62.100 0.065 0.000 1.132 261 T CB 0.924 69.828 68.868 0.060 0.000 1.039 261 T HN 0.213 nan 8.240 nan 0.000 0.543 262 L N 1.695 122.899 121.223 -0.032 0.000 2.700 262 L HA 0.195 4.529 4.340 -0.009 0.000 0.234 262 L C 1.547 178.163 176.870 -0.423 0.000 1.156 262 L CA 0.635 55.358 54.840 -0.194 0.000 0.946 262 L CB -0.461 41.414 42.059 -0.306 0.000 1.216 262 L HN 0.755 nan 8.230 nan 0.000 0.493 263 H N -1.689 117.345 119.070 -0.060 0.000 3.058 263 H HA 0.399 4.946 4.556 -0.014 0.000 0.266 263 H C -0.082 175.243 175.328 -0.006 0.000 1.135 263 H CA -0.000 56.010 56.048 -0.062 0.000 1.174 263 H CB 1.554 31.230 29.762 -0.143 0.000 1.581 263 H HN 0.313 nan 8.280 nan 0.000 0.553 264 E N 1.365 121.617 120.200 0.086 0.000 2.336 264 E HA 0.354 4.699 4.350 -0.009 0.000 0.267 264 E C -0.469 176.173 176.600 0.071 0.000 0.906 264 E CA -0.894 55.550 56.400 0.074 0.000 0.781 264 E CB 3.036 32.776 29.700 0.066 0.000 1.261 264 E HN 0.004 nan 8.360 nan 0.000 0.436 265 R N 2.243 122.785 120.500 0.071 0.000 2.215 265 R HA 0.234 4.568 4.340 -0.009 0.000 0.337 265 R C -0.039 176.337 176.300 0.127 0.000 1.010 265 R CA -0.359 55.787 56.100 0.077 0.000 0.871 265 R CB 0.434 30.761 30.300 0.046 0.000 1.134 265 R HN 0.375 nan 8.270 nan 0.000 0.477 266 V N 2.397 122.388 119.914 0.128 0.000 3.264 266 V HA 0.670 4.785 4.120 -0.009 0.000 0.304 266 V C -0.301 175.958 176.094 0.275 0.000 1.086 266 V CA -0.310 62.089 62.300 0.166 0.000 1.090 266 V CB 0.762 32.611 31.823 0.043 0.000 1.112 266 V HN 0.686 nan 8.190 nan 0.000 0.472 267 F N -0.518 119.401 119.950 -0.052 0.000 2.773 267 F HA 0.793 5.316 4.527 -0.007 0.000 0.314 267 F C -1.261 174.497 175.800 -0.070 0.000 1.160 267 F CA -1.575 56.386 58.000 -0.063 0.000 0.920 267 F CB 1.009 39.977 39.000 -0.053 0.000 1.323 267 F HN 0.397 nan 8.300 nan 0.000 0.457 268 V N 2.012 121.849 119.914 -0.128 0.000 2.350 268 V HA 0.309 4.423 4.120 -0.009 0.000 0.276 268 V C -0.041 175.924 176.094 -0.215 0.000 1.028 268 V CA -0.766 61.396 62.300 -0.230 0.000 0.860 268 V CB 0.805 32.560 31.823 -0.113 0.000 0.990 268 V HN 0.747 nan 8.190 nan 0.000 0.453 269 E N 3.146 123.126 120.200 -0.366 0.000 2.437 269 E HA -0.000 4.344 4.350 -0.009 0.000 0.263 269 E C 0.842 177.357 176.600 -0.141 0.000 1.030 269 E CA -0.166 56.113 56.400 -0.202 0.000 0.934 269 E CB 1.137 30.707 29.700 -0.216 0.000 0.943 269 E HN 0.546 nan 8.360 nan 0.000 0.444 270 K N 2.331 122.675 120.400 -0.094 0.000 2.063 270 K HA -0.253 4.062 4.320 -0.009 0.000 0.208 270 K C 2.064 178.532 176.600 -0.220 0.000 1.048 270 K CA 1.415 57.585 56.287 -0.196 0.000 0.928 270 K CB 0.038 32.484 32.500 -0.089 0.000 0.713 270 K HN 0.185 nan 8.250 nan 0.000 0.442 271 R N 1.319 121.750 120.500 -0.115 0.000 2.127 271 R HA -0.090 4.245 4.340 -0.009 0.000 0.238 271 R C 2.010 178.256 176.300 -0.089 0.000 1.134 271 R CA 1.514 57.567 56.100 -0.080 0.000 0.975 271 R CB -0.165 30.105 30.300 -0.051 0.000 0.865 271 R HN 0.009 nan 8.270 nan 0.000 0.447 272 K N 0.678 121.008 120.400 -0.118 0.000 2.062 272 K HA -0.066 4.249 4.320 -0.009 0.000 0.205 272 K C 1.733 178.282 176.600 -0.086 0.000 1.051 272 K CA 1.436 57.666 56.287 -0.095 0.000 0.941 272 K CB -0.006 32.423 32.500 -0.118 0.000 0.719 272 K HN 0.224 nan 8.250 nan 0.000 0.440 273 K N 0.208 120.498 120.400 -0.183 0.000 2.032 273 K HA -0.138 4.177 4.320 -0.009 0.000 0.209 273 K C 2.165 178.731 176.600 -0.057 0.000 1.048 273 K CA 1.523 57.677 56.287 -0.221 0.000 0.927 273 K CB -0.224 31.899 32.500 -0.628 0.000 0.712 273 K HN 0.110 nan 8.250 nan 0.000 0.441 274 A N 1.929 124.702 122.820 -0.078 0.000 1.908 274 A HA -0.261 4.054 4.320 -0.009 0.000 0.218 274 A C 2.095 179.814 177.584 0.225 0.000 1.181 274 A CA 1.923 54.081 52.037 0.201 0.000 0.627 274 A CB -0.453 18.645 19.000 0.165 0.000 0.818 274 A HN 0.291 nan 8.150 nan 0.000 0.445 275 K N -0.910 119.558 120.400 0.113 0.000 2.002 275 K HA -0.146 4.169 4.320 -0.009 0.000 0.209 275 K C 1.838 178.542 176.600 0.173 0.000 1.048 275 K CA 1.467 57.821 56.287 0.112 0.000 0.930 275 K CB -0.345 32.181 32.500 0.043 0.000 0.714 275 K HN 0.239 nan 8.250 nan 0.000 0.438 276 L N 0.740 122.053 121.223 0.150 0.000 2.021 276 L HA -0.216 4.119 4.340 -0.009 0.000 0.215 276 L C 2.311 179.346 176.870 0.276 0.000 1.074 276 L CA 1.733 56.681 54.840 0.180 0.000 0.760 276 L CB -1.003 41.147 42.059 0.151 0.000 0.889 276 L HN 0.270 nan 8.230 nan 0.000 0.433 277 F N -0.811 119.235 119.950 0.160 0.000 2.186 277 F HA -0.217 4.304 4.527 -0.011 0.000 0.299 277 F C 2.804 178.707 175.800 0.172 0.000 1.090 277 F CA 1.750 59.859 58.000 0.182 0.000 1.307 277 F CB -0.608 38.535 39.000 0.238 0.000 1.019 277 F HN 0.304 nan 8.300 nan 0.000 0.489 278 H N 0.271 119.384 119.070 0.072 0.000 2.352 278 H HA -0.150 4.400 4.556 -0.010 0.000 0.299 278 H C 1.953 177.257 175.328 -0.040 0.000 1.097 278 H CA 2.126 58.147 56.048 -0.044 0.000 1.311 278 H CB -0.023 29.754 29.762 0.024 0.000 1.377 278 H HN 0.411 nan 8.280 nan 0.000 0.504 279 E N 0.042 120.296 120.200 0.089 0.000 2.110 279 E HA -0.118 4.227 4.350 -0.009 0.000 0.193 279 E C 2.491 179.082 176.600 -0.015 0.000 0.988 279 E CA 1.056 57.478 56.400 0.038 0.000 0.804 279 E CB 0.126 29.883 29.700 0.094 0.000 0.745 279 E HN 0.489 nan 8.360 nan 0.000 0.458 280 I N 1.389 121.977 120.570 0.031 0.000 2.202 280 I HA -0.239 3.926 4.170 -0.009 0.000 0.242 280 I C 1.922 178.055 176.117 0.027 0.000 1.091 280 I CA 0.719 62.068 61.300 0.081 0.000 1.368 280 I CB -0.177 37.960 38.000 0.228 0.000 1.058 280 I HN 0.063 nan 8.210 nan 0.000 0.410 281 N N 0.502 119.104 118.700 -0.163 0.000 2.443 281 N HA -0.131 4.604 4.740 -0.009 0.000 0.184 281 N C 1.971 177.390 175.510 -0.152 0.000 1.037 281 N CA 1.502 54.441 53.050 -0.185 0.000 0.896 281 N CB -0.204 37.997 38.487 -0.476 0.000 0.959 281 N HN 0.407 nan 8.380 nan 0.000 0.442 282 S N 0.025 115.599 115.700 -0.209 0.000 2.461 282 S HA 0.037 4.502 4.470 -0.009 0.000 0.228 282 S C 1.715 176.229 174.600 -0.143 0.000 1.005 282 S CA 0.464 58.551 58.200 -0.188 0.000 0.942 282 S CB 0.109 63.183 63.200 -0.210 0.000 0.776 282 S HN 0.171 nan 8.310 nan 0.000 0.514 283 K N -0.007 120.286 120.400 -0.177 0.000 2.001 283 K HA 0.062 4.376 4.320 -0.009 0.000 0.208 283 K C 0.273 176.699 176.600 -0.289 0.000 1.048 283 K CA 0.930 57.049 56.287 -0.279 0.000 0.932 283 K CB -0.252 31.988 32.500 -0.433 0.000 0.715 283 K HN 0.415 nan 8.250 nan 0.000 0.437 284 Y N 0.000 120.258 120.300 -0.069 0.000 2.660 284 Y HA 0.000 4.544 4.550 -0.010 0.000 0.201 284 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 284 Y CB 0.000 38.428 38.460 -0.054 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758