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 2efe_1_A DATA FIRST_RESID 17 DATA SEQUENCE MRKPSAGDFV KSIKSFIVSF SNNAPDPEKD CAMVQEFFSK MEAAFRAHPL DATA SEQUENCE WSGCSEEELD SAGDGLEKYV MTKLFTRVFA SNTEEVIADE KLFQKMSLVQ DATA SEQUENCE QFISPENLDI QPTFQNESSW LLAQKELQKI NMYKAPRDKL VCILNCCKVI DATA SEQUENCE NNLLLNASIA SNENAPGADE FLPVLIYVTI KANPPQLHSN LLYIQRYRRE DATA SEQUENCE SKLVGEAAYF FTNILSAESF ISNIDAKSIS LDEAEFEKNM ESARAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.334 176.300 0.057 0.000 1.140 17 M CA 0.000 55.365 55.300 0.109 0.000 0.988 17 M CB 0.000 32.642 32.600 0.069 0.000 1.302 18 R N 1.034 121.549 120.500 0.025 0.000 2.193 18 R HA 0.125 4.009 4.340 -0.760 0.000 0.213 18 R C 0.583 176.891 176.300 0.013 0.000 1.055 18 R CA 0.486 56.597 56.100 0.018 0.000 0.995 18 R CB 0.216 30.523 30.300 0.011 0.000 0.893 18 R HN 0.065 nan 8.270 nan 0.000 0.459 19 K N 1.591 121.991 120.400 0.000 0.000 2.524 19 K HA -0.047 3.817 4.320 -0.760 0.000 0.279 19 K C -1.697 174.899 176.600 -0.006 0.000 0.993 19 K CA -0.551 55.726 56.287 -0.017 0.000 1.030 19 K CB 0.442 32.912 32.500 -0.050 0.000 0.891 19 K HN 0.019 nan 8.250 nan 0.000 0.488 20 P HA -0.136 nan 4.420 nan 0.000 0.225 20 P C 0.993 178.290 177.300 -0.006 0.000 1.148 20 P CA 1.051 64.151 63.100 -0.001 0.000 0.779 20 P CB 0.177 31.875 31.700 -0.003 0.000 0.780 21 S N 0.525 116.210 115.700 -0.025 0.000 2.402 21 S HA -0.036 3.978 4.470 -0.760 0.000 0.229 21 S C 2.066 176.637 174.600 -0.047 0.000 1.021 21 S CA 0.963 59.139 58.200 -0.039 0.000 0.974 21 S CB -1.241 61.918 63.200 -0.069 0.000 0.800 21 S HN 0.168 nan 8.310 nan 0.000 0.484 22 A N 1.331 124.141 122.820 -0.018 0.000 2.259 22 A HA 0.553 4.417 4.320 -0.760 0.000 0.208 22 A C 2.016 179.650 177.584 0.083 0.000 1.201 22 A CA 0.506 52.562 52.037 0.032 0.000 0.824 22 A CB -1.301 17.787 19.000 0.146 0.000 0.838 22 A HN 0.568 nan 8.150 nan 0.000 0.485 23 G N 0.525 109.356 108.800 0.052 0.000 2.574 23 G HA2 -0.325 3.178 3.960 -0.760 0.000 0.220 23 G HA3 -0.325 3.178 3.960 -0.760 0.000 0.220 23 G C 1.124 176.088 174.900 0.106 0.000 1.173 23 G CA 1.311 46.454 45.100 0.070 0.000 0.772 23 G HN 0.511 nan 8.290 nan 0.000 0.585 24 D N -0.519 119.941 120.400 0.099 0.000 2.277 24 D HA 0.043 4.226 4.640 -0.760 0.000 0.208 24 D C 2.125 178.591 176.300 0.276 0.000 0.962 24 D CA 0.064 54.150 54.000 0.144 0.000 0.865 24 D CB -0.143 40.722 40.800 0.108 0.000 0.939 24 D HN 0.445 nan 8.370 nan 0.000 0.510 25 F N 0.752 120.740 119.950 0.064 0.000 2.146 25 F HA -0.190 3.882 4.527 -0.759 0.000 0.298 25 F C 2.425 178.275 175.800 0.083 0.000 1.096 25 F CA 0.341 58.374 58.000 0.056 0.000 1.275 25 F CB 0.194 39.236 39.000 0.069 0.000 1.008 25 F HN -0.171 nan 8.300 nan 0.000 0.480 26 V N 0.284 120.364 119.914 0.276 0.000 2.295 26 V HA -0.315 3.349 4.120 -0.760 0.000 0.246 26 V C 2.104 178.297 176.094 0.165 0.000 1.049 26 V CA 1.749 64.148 62.300 0.166 0.000 1.024 26 V CB -0.629 31.261 31.823 0.112 0.000 0.648 26 V HN 0.262 nan 8.190 nan 0.000 0.447 27 K N 0.057 120.554 120.400 0.162 0.000 2.063 27 K HA -0.204 3.660 4.320 -0.760 0.000 0.208 27 K C 2.523 179.226 176.600 0.173 0.000 1.048 27 K CA 1.774 58.150 56.287 0.148 0.000 0.928 27 K CB -0.390 32.187 32.500 0.128 0.000 0.713 27 K HN 0.452 nan 8.250 nan 0.000 0.442 28 S N 1.097 116.919 115.700 0.203 0.000 2.368 28 S HA -0.092 3.922 4.470 -0.760 0.000 0.224 28 S C 1.962 176.742 174.600 0.300 0.000 1.029 28 S CA 0.855 59.192 58.200 0.229 0.000 0.988 28 S CB -0.163 63.164 63.200 0.212 0.000 0.838 28 S HN 0.198 nan 8.310 nan 0.000 0.462 29 I N 0.993 121.750 120.570 0.311 0.000 2.394 29 I HA -0.122 3.591 4.170 -0.760 0.000 0.251 29 I C 2.560 178.853 176.117 0.293 0.000 1.136 29 I CA 1.158 62.708 61.300 0.416 0.000 1.425 29 I CB -0.181 38.045 38.000 0.376 0.000 1.079 29 I HN 0.240 nan 8.210 nan 0.000 0.425 30 K N 0.334 120.877 120.400 0.239 0.000 2.137 30 K HA -0.053 3.811 4.320 -0.760 0.000 0.202 30 K C 2.268 178.944 176.600 0.127 0.000 1.052 30 K CA 1.440 57.840 56.287 0.189 0.000 0.961 30 K CB -0.088 32.514 32.500 0.171 0.000 0.741 30 K HN 0.334 nan 8.250 nan 0.000 0.452 31 S N 0.477 116.259 115.700 0.137 0.000 2.481 31 S HA -0.119 3.894 4.470 -0.760 0.000 0.231 31 S C 1.752 176.409 174.600 0.094 0.000 0.996 31 S CA 0.395 58.658 58.200 0.104 0.000 0.942 31 S CB -0.341 62.928 63.200 0.115 0.000 0.768 31 S HN 0.307 nan 8.310 nan 0.000 0.520 32 F N 2.616 122.515 119.950 -0.086 0.000 2.118 32 F HA 0.136 4.206 4.527 -0.761 0.000 0.293 32 F C 1.883 177.588 175.800 -0.159 0.000 1.102 32 F CA 0.852 58.706 58.000 -0.244 0.000 1.247 32 F CB -0.318 38.189 39.000 -0.823 0.000 1.017 32 F HN 0.093 nan 8.300 nan 0.000 0.475 33 I N 0.372 120.812 120.570 -0.217 0.000 2.208 33 I HA -0.241 3.473 4.170 -0.760 0.000 0.245 33 I C 2.485 178.513 176.117 -0.150 0.000 1.097 33 I CA 1.203 62.357 61.300 -0.243 0.000 1.363 33 I CB -1.780 36.180 38.000 -0.066 0.000 1.051 33 I HN 0.078 nan 8.210 nan 0.000 0.413 34 V N 0.403 120.274 119.914 -0.073 0.000 2.427 34 V HA -0.167 3.497 4.120 -0.760 0.000 0.248 34 V C 2.290 178.348 176.094 -0.060 0.000 1.051 34 V CA 1.663 63.939 62.300 -0.041 0.000 1.048 34 V CB -0.641 31.180 31.823 -0.004 0.000 0.666 34 V HN 0.357 nan 8.190 nan 0.000 0.456 35 S N -0.857 114.790 115.700 -0.089 0.000 2.607 35 S HA 0.079 4.093 4.470 -0.760 0.000 0.224 35 S C 1.468 175.973 174.600 -0.158 0.000 0.969 35 S CA 0.507 58.650 58.200 -0.096 0.000 0.927 35 S CB -0.329 62.840 63.200 -0.051 0.000 0.772 35 S HN 0.574 nan 8.310 nan 0.000 0.533 36 F N 2.390 122.105 119.950 -0.392 0.000 2.335 36 F HA -0.070 4.001 4.527 -0.761 0.000 0.296 36 F C 2.532 178.196 175.800 -0.226 0.000 1.091 36 F CA 1.085 58.839 58.000 -0.410 0.000 1.399 36 F CB -0.073 38.580 39.000 -0.579 0.000 1.067 36 F HN 0.268 nan 8.300 nan 0.000 0.520 37 S N -0.730 114.930 115.700 -0.066 0.000 2.447 37 S HA -0.192 3.822 4.470 -0.760 0.000 0.233 37 S C 1.344 175.879 174.600 -0.108 0.000 1.006 37 S CA 1.246 59.404 58.200 -0.071 0.000 0.957 37 S CB -1.078 62.101 63.200 -0.035 0.000 0.773 37 S HN 0.487 nan 8.310 nan 0.000 0.507 38 N N 2.230 120.853 118.700 -0.127 0.000 2.609 38 N HA 0.064 4.348 4.740 -0.760 0.000 0.190 38 N C -0.613 174.818 175.510 -0.133 0.000 1.157 38 N CA 0.268 53.251 53.050 -0.111 0.000 0.918 38 N CB -0.009 38.419 38.487 -0.097 0.000 0.978 38 N HN 0.496 nan 8.380 nan 0.000 0.448 39 N N 0.049 118.640 118.700 -0.183 0.000 2.235 39 N HA 0.270 4.554 4.740 -0.760 0.000 0.293 39 N C -1.062 174.354 175.510 -0.156 0.000 1.083 39 N CA -0.549 52.394 53.050 -0.178 0.000 0.801 39 N CB 1.651 39.987 38.487 -0.251 0.000 1.559 39 N HN -0.128 nan 8.380 nan 0.000 0.472 40 A N 2.074 124.829 122.820 -0.109 0.000 2.520 40 A HA 0.285 4.149 4.320 -0.760 0.000 0.245 40 A C -1.983 175.547 177.584 -0.090 0.000 1.072 40 A CA -0.549 51.439 52.037 -0.081 0.000 0.761 40 A CB -0.704 18.262 19.000 -0.057 0.000 1.004 40 A HN 0.401 nan 8.150 nan 0.000 0.499 41 P HA 0.073 nan 4.420 nan 0.000 0.259 41 P C -0.774 176.508 177.300 -0.031 0.000 1.155 41 P CA 1.021 64.096 63.100 -0.041 0.000 0.759 41 P CB 0.266 31.962 31.700 -0.007 0.000 0.753 42 D N 3.650 124.036 120.400 -0.023 0.000 2.452 42 D HA 0.216 4.399 4.640 -0.760 0.000 0.226 42 D C -2.137 174.182 176.300 0.032 0.000 1.366 42 D CA -1.721 52.276 54.000 -0.005 0.000 0.986 42 D CB 1.045 41.827 40.800 -0.031 0.000 1.420 42 D HN -0.034 nan 8.370 nan 0.000 0.583 43 P HA -0.175 nan 4.420 nan 0.000 0.215 43 P C 0.806 178.127 177.300 0.036 0.000 1.163 43 P CA 1.255 64.408 63.100 0.088 0.000 0.894 43 P CB 0.376 32.109 31.700 0.057 0.000 0.791 44 E N -0.427 119.777 120.200 0.006 0.000 2.077 44 E HA -0.160 3.734 4.350 -0.760 0.000 0.193 44 E C 1.907 178.502 176.600 -0.008 0.000 0.989 44 E CA 1.383 57.773 56.400 -0.015 0.000 0.800 44 E CB -0.575 29.117 29.700 -0.013 0.000 0.746 44 E HN 0.265 nan 8.360 nan 0.000 0.452 45 K N 0.252 120.652 120.400 -0.001 0.000 2.007 45 K HA -0.083 3.780 4.320 -0.760 0.000 0.206 45 K C 1.775 178.394 176.600 0.032 0.000 1.047 45 K CA 1.232 57.516 56.287 -0.005 0.000 0.937 45 K CB -0.059 32.416 32.500 -0.042 0.000 0.718 45 K HN 0.022 nan 8.250 nan 0.000 0.438 46 D N 0.570 121.007 120.400 0.062 0.000 2.126 46 D HA -0.216 3.968 4.640 -0.760 0.000 0.190 46 D C 2.151 178.707 176.300 0.427 0.000 1.001 46 D CA 1.621 55.773 54.000 0.253 0.000 0.841 46 D CB -0.515 40.502 40.800 0.361 0.000 0.949 46 D HN 0.408 nan 8.370 nan 0.000 0.446 47 C N 0.613 120.030 119.300 0.196 0.000 2.450 47 C HA 0.356 4.360 4.460 -0.760 0.000 0.279 47 C C 2.759 177.743 174.990 -0.010 0.000 1.335 47 C CA 0.579 59.569 59.018 -0.047 0.000 1.749 47 C CB -0.841 26.553 27.740 -0.577 0.000 1.963 47 C HN 0.215 nan 8.230 nan 0.000 0.501 48 A N 1.137 123.968 122.820 0.018 0.000 1.902 48 A HA -0.060 3.804 4.320 -0.760 0.000 0.217 48 A C 2.406 180.038 177.584 0.079 0.000 1.181 48 A CA 2.057 54.109 52.037 0.025 0.000 0.623 48 A CB -0.727 18.283 19.000 0.016 0.000 0.818 48 A HN 0.671 nan 8.150 nan 0.000 0.443 49 M N -0.802 118.895 119.600 0.162 0.000 2.117 49 M HA -0.137 3.887 4.480 -0.760 0.000 0.262 49 M C 2.140 178.624 176.300 0.306 0.000 1.065 49 M CA 1.469 56.935 55.300 0.276 0.000 1.114 49 M CB -0.353 32.481 32.600 0.390 0.000 1.361 49 M HN 0.292 nan 8.290 nan 0.000 0.408 50 V N -0.031 120.046 119.914 0.272 0.000 2.358 50 V HA -0.241 3.423 4.120 -0.760 0.000 0.246 50 V C 2.397 178.247 176.094 -0.406 0.000 1.047 50 V CA 1.451 63.705 62.300 -0.077 0.000 1.035 50 V CB -0.743 31.016 31.823 -0.107 0.000 0.658 50 V HN 0.461 nan 8.190 nan 0.000 0.452 51 Q N -0.126 119.573 119.800 -0.167 0.000 2.124 51 Q HA -0.241 3.643 4.340 -0.760 0.000 0.202 51 Q C 2.241 178.232 176.000 -0.016 0.000 0.977 51 Q CA 1.823 57.588 55.803 -0.063 0.000 0.850 51 Q CB -0.302 28.433 28.738 -0.004 0.000 0.901 51 Q HN 0.772 nan 8.270 nan 0.000 0.429 52 E N -0.393 119.802 120.200 -0.008 0.000 2.072 52 E HA -0.155 3.739 4.350 -0.760 0.000 0.191 52 E C 1.812 178.392 176.600 -0.034 0.000 0.985 52 E CA 0.448 56.850 56.400 0.003 0.000 0.801 52 E CB -0.115 29.610 29.700 0.041 0.000 0.750 52 E HN 0.237 nan 8.360 nan 0.000 0.452 53 F N 0.713 120.518 119.950 -0.242 0.000 2.095 53 F HA -0.198 3.872 4.527 -0.762 0.000 0.298 53 F C 1.788 177.438 175.800 -0.249 0.000 1.104 53 F CA 1.629 59.373 58.000 -0.427 0.000 1.232 53 F CB -0.484 37.872 39.000 -1.074 0.000 0.987 53 F HN 0.037 nan 8.300 nan 0.000 0.475 54 F N -0.215 119.568 119.950 -0.278 0.000 2.102 54 F HA -0.267 3.802 4.527 -0.763 0.000 0.298 54 F C 2.611 178.225 175.800 -0.309 0.000 1.105 54 F CA 0.912 58.735 58.000 -0.295 0.000 1.239 54 F CB -0.816 38.126 39.000 -0.097 0.000 0.991 54 F HN -0.110 nan 8.300 nan 0.000 0.474 55 S N 0.033 115.730 115.700 -0.005 0.000 2.383 55 S HA -0.263 3.751 4.470 -0.760 0.000 0.229 55 S C 1.773 176.273 174.600 -0.167 0.000 1.030 55 S CA 1.845 60.005 58.200 -0.065 0.000 1.002 55 S CB -0.359 62.819 63.200 -0.037 0.000 0.829 55 S HN 0.417 nan 8.310 nan 0.000 0.467 56 K N 0.424 120.669 120.400 -0.259 0.000 2.128 56 K HA 0.136 3.999 4.320 -0.760 0.000 0.202 56 K C 2.017 178.313 176.600 -0.505 0.000 1.050 56 K CA 0.677 56.776 56.287 -0.312 0.000 0.966 56 K CB -0.174 32.174 32.500 -0.253 0.000 0.759 56 K HN 0.076 nan 8.250 nan 0.000 0.454 57 M N 1.757 120.881 119.600 -0.794 0.000 2.229 57 M HA -0.097 3.927 4.480 -0.760 0.000 0.264 57 M C 2.090 177.641 176.300 -1.249 0.000 1.063 57 M CA 1.622 56.228 55.300 -1.156 0.000 1.114 57 M CB -0.711 31.070 32.600 -1.364 0.000 1.387 57 M HN 0.434 nan 8.290 nan 0.000 0.420 58 E N 0.307 120.091 120.200 -0.693 0.000 2.107 58 E HA -0.084 3.809 4.350 -0.760 0.000 0.191 58 E C 1.975 178.423 176.600 -0.253 0.000 0.982 58 E CA 1.143 57.336 56.400 -0.345 0.000 0.809 58 E CB 0.009 29.627 29.700 -0.136 0.000 0.756 58 E HN 0.357 nan 8.360 nan 0.000 0.459 59 A N 1.226 123.896 122.820 -0.251 0.000 1.940 59 A HA -0.087 3.777 4.320 -0.760 0.000 0.219 59 A C 2.378 179.876 177.584 -0.143 0.000 1.176 59 A CA 1.775 53.719 52.037 -0.154 0.000 0.631 59 A CB -0.721 18.200 19.000 -0.131 0.000 0.814 59 A HN 0.440 nan 8.150 nan 0.000 0.446 60 A N -1.615 121.038 122.820 -0.279 0.000 2.119 60 A HA 0.236 4.100 4.320 -0.760 0.000 0.216 60 A C 1.869 179.431 177.584 -0.036 0.000 1.152 60 A CA 0.658 52.614 52.037 -0.137 0.000 0.708 60 A CB -0.591 18.273 19.000 -0.227 0.000 0.805 60 A HN 0.512 nan 8.150 nan 0.000 0.460 61 F N -0.537 119.282 119.950 -0.219 0.000 2.060 61 F HA -0.087 3.983 4.527 -0.762 0.000 0.295 61 F C 2.630 178.343 175.800 -0.145 0.000 1.120 61 F CA 1.462 59.197 58.000 -0.443 0.000 1.205 61 F CB -0.166 38.475 39.000 -0.598 0.000 0.986 61 F HN 0.125 nan 8.300 nan 0.000 0.470 62 R N 0.755 121.332 120.500 0.128 0.000 2.062 62 R HA -0.097 3.787 4.340 -0.760 0.000 0.231 62 R C 2.279 178.672 176.300 0.154 0.000 1.136 62 R CA 1.260 57.445 56.100 0.141 0.000 0.948 62 R CB -0.577 29.773 30.300 0.084 0.000 0.845 62 R HN 0.248 nan 8.270 nan 0.000 0.430 63 A N 0.731 123.615 122.820 0.108 0.000 2.125 63 A HA -0.130 3.733 4.320 -0.760 0.000 0.219 63 A C 0.703 178.360 177.584 0.122 0.000 1.156 63 A CA 0.452 52.542 52.037 0.089 0.000 0.671 63 A CB -0.675 18.350 19.000 0.042 0.000 0.794 63 A HN 0.431 nan 8.150 nan 0.000 0.459 64 H N 0.312 119.461 119.070 0.132 0.000 2.929 64 H HA 0.085 4.185 4.556 -0.761 0.000 0.317 64 H C -1.674 173.755 175.328 0.168 0.000 1.031 64 H CA -1.292 54.852 56.048 0.160 0.000 1.466 64 H CB 1.044 30.949 29.762 0.238 0.000 1.482 64 H HN 0.045 nan 8.280 nan 0.000 0.561 65 P HA -0.185 nan 4.420 nan 0.000 0.217 65 P C 1.606 178.979 177.300 0.123 0.000 1.148 65 P CA 1.186 64.253 63.100 -0.055 0.000 0.834 65 P CB 0.236 31.829 31.700 -0.179 0.000 0.783 66 L N -3.629 117.821 121.223 0.379 0.000 2.179 66 L HA -0.033 3.851 4.340 -0.760 0.000 0.208 66 L C 1.454 178.410 176.870 0.143 0.000 1.096 66 L CA 0.977 55.963 54.840 0.243 0.000 0.779 66 L CB -0.676 41.492 42.059 0.182 0.000 0.922 66 L HN 0.043 nan 8.230 nan 0.000 0.443 67 W N -0.488 120.923 121.300 0.186 0.000 3.305 67 W HA 0.096 4.300 4.660 -0.760 0.000 0.392 67 W C 2.057 178.635 176.519 0.099 0.000 1.121 67 W CA 0.053 57.472 57.345 0.123 0.000 1.909 67 W CB -0.459 29.104 29.460 0.173 0.000 1.065 67 W HN 0.077 nan 8.180 nan 0.000 0.714 68 S N -1.516 114.330 115.700 0.244 0.000 2.603 68 S HA 0.110 4.124 4.470 -0.760 0.000 0.220 68 S C 1.687 176.348 174.600 0.102 0.000 0.967 68 S CA 0.543 58.837 58.200 0.156 0.000 0.920 68 S CB -0.035 63.230 63.200 0.108 0.000 0.773 68 S HN 0.244 nan 8.310 nan 0.000 0.529 69 G N 0.267 109.117 108.800 0.083 0.000 3.189 69 G HA2 0.234 3.737 3.960 -0.760 0.000 0.225 69 G HA3 0.234 3.737 3.960 -0.760 0.000 0.225 69 G C 0.219 175.149 174.900 0.051 0.000 1.159 69 G CA -0.312 44.815 45.100 0.045 0.000 0.763 69 G HN 0.546 nan 8.290 nan 0.000 0.549 70 C N 2.029 121.390 119.300 0.101 0.000 2.527 70 C HA 0.575 4.579 4.460 -0.760 0.000 0.396 70 C C 1.348 176.387 174.990 0.081 0.000 1.289 70 C CA -1.092 57.992 59.018 0.110 0.000 2.047 70 C CB 0.325 28.202 27.740 0.229 0.000 2.568 70 C HN 0.514 nan 8.230 nan 0.000 0.573 71 S N 2.522 118.254 115.700 0.053 0.000 2.584 71 S HA 0.073 4.087 4.470 -0.760 0.000 0.270 71 S C 1.061 175.685 174.600 0.039 0.000 1.346 71 S CA -0.040 58.182 58.200 0.038 0.000 1.018 71 S CB 0.643 63.856 63.200 0.021 0.000 0.899 71 S HN 0.750 nan 8.310 nan 0.000 0.542 72 E N 1.648 121.865 120.200 0.028 0.000 2.086 72 E HA -0.204 3.690 4.350 -0.760 0.000 0.200 72 E C 1.982 178.587 176.600 0.008 0.000 1.012 72 E CA 2.073 58.484 56.400 0.019 0.000 0.812 72 E CB -0.528 29.179 29.700 0.012 0.000 0.743 72 E HN 0.879 nan 8.360 nan 0.000 0.453 73 E N 0.395 120.598 120.200 0.005 0.000 2.077 73 E HA -0.190 3.704 4.350 -0.760 0.000 0.193 73 E C 2.115 178.712 176.600 -0.007 0.000 0.989 73 E CA 1.031 57.429 56.400 -0.004 0.000 0.800 73 E CB -0.162 29.536 29.700 -0.003 0.000 0.746 73 E HN 0.374 nan 8.360 nan 0.000 0.452 74 E N 0.864 121.069 120.200 0.009 0.000 2.072 74 E HA -0.130 3.764 4.350 -0.760 0.000 0.191 74 E C 2.192 178.796 176.600 0.007 0.000 0.985 74 E CA 0.666 57.076 56.400 0.017 0.000 0.801 74 E CB -0.034 29.693 29.700 0.045 0.000 0.750 74 E HN 0.201 nan 8.360 nan 0.000 0.452 75 L N 0.891 122.124 121.223 0.016 0.000 2.083 75 L HA -0.205 3.679 4.340 -0.760 0.000 0.209 75 L C 2.235 179.053 176.870 -0.086 0.000 1.083 75 L CA 1.075 55.896 54.840 -0.032 0.000 0.752 75 L CB -0.284 41.790 42.059 0.025 0.000 0.899 75 L HN 0.133 nan 8.230 nan 0.000 0.433 76 D N -0.373 119.995 120.400 -0.052 0.000 2.117 76 D HA -0.150 4.033 4.640 -0.760 0.000 0.197 76 D C 2.275 178.521 176.300 -0.091 0.000 0.987 76 D CA 1.290 55.251 54.000 -0.065 0.000 0.829 76 D CB 0.166 40.941 40.800 -0.041 0.000 0.961 76 D HN 0.087 nan 8.370 nan 0.000 0.460 77 S N -0.300 115.352 115.700 -0.080 0.000 2.382 77 S HA -0.140 3.873 4.470 -0.760 0.000 0.228 77 S C 2.060 176.579 174.600 -0.135 0.000 1.027 77 S CA 1.046 59.196 58.200 -0.084 0.000 0.991 77 S CB -0.341 62.828 63.200 -0.052 0.000 0.823 77 S HN 0.439 nan 8.310 nan 0.000 0.469 78 A N 1.608 124.300 122.820 -0.214 0.000 1.930 78 A HA 0.133 3.996 4.320 -0.760 0.000 0.217 78 A C 2.330 179.661 177.584 -0.422 0.000 1.175 78 A CA 1.590 53.373 52.037 -0.423 0.000 0.627 78 A CB -1.422 17.102 19.000 -0.793 0.000 0.815 78 A HN 0.504 nan 8.150 nan 0.000 0.443 79 G N 0.125 108.755 108.800 -0.284 0.000 2.459 79 G HA2 -0.295 3.209 3.960 -0.760 0.000 0.217 79 G HA3 -0.295 3.209 3.960 -0.760 0.000 0.217 79 G C 1.164 175.931 174.900 -0.222 0.000 1.183 79 G CA 1.263 46.259 45.100 -0.173 0.000 0.776 79 G HN 0.463 nan 8.290 nan 0.000 0.552 80 D N 0.656 120.949 120.400 -0.177 0.000 2.144 80 D HA -0.066 4.117 4.640 -0.760 0.000 0.199 80 D C 2.639 178.876 176.300 -0.106 0.000 0.984 80 D CA 1.204 55.115 54.000 -0.147 0.000 0.834 80 D CB -0.765 39.975 40.800 -0.100 0.000 0.955 80 D HN 0.323 nan 8.370 nan 0.000 0.465 81 G N 1.326 110.069 108.800 -0.096 0.000 2.459 81 G HA2 -0.254 3.250 3.960 -0.760 0.000 0.217 81 G HA3 -0.254 3.250 3.960 -0.760 0.000 0.217 81 G C 1.664 176.572 174.900 0.013 0.000 1.183 81 G CA 0.823 45.899 45.100 -0.040 0.000 0.776 81 G HN 0.273 nan 8.290 nan 0.000 0.552 82 L N 0.534 121.740 121.223 -0.028 0.000 2.012 82 L HA -0.042 3.841 4.340 -0.760 0.000 0.210 82 L C 2.635 179.545 176.870 0.066 0.000 1.073 82 L CA 2.734 57.619 54.840 0.075 0.000 0.748 82 L CB -0.608 41.502 42.059 0.084 0.000 0.891 82 L HN 0.416 nan 8.230 nan 0.000 0.431 83 E N -0.315 119.748 120.200 -0.229 0.000 2.086 83 E HA -0.342 3.551 4.350 -0.760 0.000 0.200 83 E C 2.278 178.924 176.600 0.076 0.000 1.012 83 E CA 2.019 58.251 56.400 -0.279 0.000 0.812 83 E CB -0.155 29.305 29.700 -0.400 0.000 0.743 83 E HN 0.539 nan 8.360 nan 0.000 0.453 84 K N -0.526 119.913 120.400 0.064 0.000 2.001 84 K HA -0.208 3.656 4.320 -0.760 0.000 0.208 84 K C 2.290 178.981 176.600 0.151 0.000 1.048 84 K CA 1.493 57.844 56.287 0.107 0.000 0.932 84 K CB -0.394 32.154 32.500 0.080 0.000 0.715 84 K HN 0.155 nan 8.250 nan 0.000 0.437 85 Y N 1.369 121.717 120.300 0.079 0.000 2.097 85 Y HA -0.286 3.807 4.550 -0.761 0.000 0.282 85 Y C 1.962 177.940 175.900 0.130 0.000 1.152 85 Y CA 1.783 59.941 58.100 0.096 0.000 1.136 85 Y CB -0.456 38.065 38.460 0.102 0.000 0.975 85 Y HN -0.155 nan 8.280 nan 0.000 0.498 86 V N 0.171 120.244 119.914 0.264 0.000 2.255 86 V HA -0.378 3.286 4.120 -0.760 0.000 0.247 86 V C 2.391 178.531 176.094 0.078 0.000 1.051 86 V CA 2.246 64.675 62.300 0.216 0.000 1.018 86 V CB -0.724 31.395 31.823 0.493 0.000 0.641 86 V HN 0.434 nan 8.190 nan 0.000 0.445 87 M N -0.070 119.635 119.600 0.174 0.000 2.213 87 M HA -0.121 3.903 4.480 -0.760 0.000 0.263 87 M C 2.187 178.583 176.300 0.160 0.000 1.062 87 M CA 1.771 57.172 55.300 0.169 0.000 1.105 87 M CB -1.882 30.886 32.600 0.281 0.000 1.385 87 M HN 0.446 nan 8.290 nan 0.000 0.417 88 T N 0.316 114.900 114.554 0.050 0.000 2.821 88 T HA -0.086 3.808 4.350 -0.760 0.000 0.267 88 T C 1.939 176.601 174.700 -0.063 0.000 1.046 88 T CA 0.925 63.004 62.100 -0.035 0.000 1.139 88 T CB 0.042 68.849 68.868 -0.102 0.000 0.871 88 T HN 0.178 nan 8.240 nan 0.000 0.454 89 K N 1.580 121.888 120.400 -0.153 0.000 2.025 89 K HA 0.142 4.006 4.320 -0.760 0.000 0.207 89 K C 2.089 178.641 176.600 -0.081 0.000 1.049 89 K CA 0.889 57.082 56.287 -0.156 0.000 0.933 89 K CB -0.838 31.519 32.500 -0.238 0.000 0.714 89 K HN 0.362 nan 8.250 nan 0.000 0.438 90 L N 0.098 121.265 121.223 -0.093 0.000 2.552 90 L HA -0.004 3.880 4.340 -0.760 0.000 0.227 90 L C 2.063 178.921 176.870 -0.021 0.000 1.146 90 L CA -0.020 54.743 54.840 -0.130 0.000 0.858 90 L CB -0.410 41.453 42.059 -0.326 0.000 0.969 90 L HN -0.051 nan 8.230 nan 0.000 0.451 91 F N 1.881 121.779 119.950 -0.086 0.000 2.065 91 F HA -0.328 3.741 4.527 -0.763 0.000 0.298 91 F C 2.829 178.618 175.800 -0.018 0.000 1.112 91 F CA 2.333 60.295 58.000 -0.064 0.000 1.212 91 F CB -0.276 38.648 39.000 -0.127 0.000 0.975 91 F HN 0.179 nan 8.300 nan 0.000 0.476 92 T N -1.388 113.209 114.554 0.071 0.000 2.995 92 T HA -0.138 3.756 4.350 -0.760 0.000 0.269 92 T C 2.212 176.897 174.700 -0.025 0.000 1.091 92 T CA 1.048 63.157 62.100 0.015 0.000 1.128 92 T CB -0.497 68.423 68.868 0.087 0.000 0.891 92 T HN 0.379 nan 8.240 nan 0.000 0.492 93 R N 0.977 121.469 120.500 -0.013 0.000 2.127 93 R HA 0.049 3.933 4.340 -0.760 0.000 0.217 93 R C 2.311 178.622 176.300 0.019 0.000 1.074 93 R CA 1.508 57.617 56.100 0.015 0.000 0.991 93 R CB -0.124 30.210 30.300 0.058 0.000 0.895 93 R HN 0.525 nan 8.270 nan 0.000 0.450 94 V N -2.054 117.845 119.914 -0.026 0.000 3.431 94 V HA 0.245 3.909 4.120 -0.760 0.000 0.253 94 V C 0.531 176.646 176.094 0.034 0.000 1.184 94 V CA 0.006 62.322 62.300 0.027 0.000 1.104 94 V CB -0.286 31.450 31.823 -0.145 0.000 0.799 94 V HN 0.080 nan 8.190 nan 0.000 0.462 95 F N 2.075 121.800 119.950 -0.375 0.000 2.415 95 F HA 0.727 4.795 4.527 -0.764 0.000 0.348 95 F C 0.989 176.602 175.800 -0.313 0.000 1.119 95 F CA -0.334 57.346 58.000 -0.534 0.000 1.069 95 F CB 1.173 39.263 39.000 -1.518 0.000 1.124 95 F HN 0.334 nan 8.300 nan 0.000 0.472 96 A N 3.730 126.023 122.820 -0.879 0.000 2.550 96 A HA -0.267 3.597 4.320 -0.760 0.000 0.298 96 A C 1.152 178.623 177.584 -0.188 0.000 1.485 96 A CA 1.121 52.847 52.037 -0.519 0.000 0.780 96 A CB -2.301 16.373 19.000 -0.543 0.000 1.045 96 A HN 1.326 nan 8.150 nan 0.000 0.423 97 S N -1.202 114.426 115.700 -0.120 0.000 2.597 97 S HA 0.364 4.378 4.470 -0.760 0.000 0.224 97 S C 0.253 174.837 174.600 -0.026 0.000 0.955 97 S CA 0.341 58.511 58.200 -0.049 0.000 0.933 97 S CB -0.456 62.732 63.200 -0.020 0.000 0.788 97 S HN 1.592 nan 8.310 nan 0.000 0.488 98 N N -1.352 117.330 118.700 -0.030 0.000 2.934 98 N HA 0.343 4.627 4.740 -0.760 0.000 0.253 98 N C 0.262 175.761 175.510 -0.018 0.000 1.466 98 N CA -0.506 52.534 53.050 -0.017 0.000 0.858 98 N CB 0.100 38.583 38.487 -0.007 0.000 1.459 98 N HN -0.190 nan 8.380 nan 0.000 0.532 99 T N -0.483 114.063 114.554 -0.014 0.000 2.746 99 T HA -0.202 3.691 4.350 -0.760 0.000 0.267 99 T C 1.219 175.907 174.700 -0.020 0.000 1.039 99 T CA 2.048 64.138 62.100 -0.016 0.000 1.142 99 T CB -0.465 68.395 68.868 -0.014 0.000 0.866 99 T HN 0.792 nan 8.240 nan 0.000 0.444 100 E N 1.510 121.701 120.200 -0.016 0.000 2.152 100 E HA -0.113 3.781 4.350 -0.760 0.000 0.192 100 E C 1.955 178.536 176.600 -0.032 0.000 0.983 100 E CA 0.976 57.362 56.400 -0.024 0.000 0.818 100 E CB -0.244 29.448 29.700 -0.014 0.000 0.758 100 E HN 0.516 nan 8.360 nan 0.000 0.467 101 E N 0.935 121.138 120.200 0.005 0.000 2.047 101 E HA -0.123 3.771 4.350 -0.760 0.000 0.191 101 E C 2.310 178.913 176.600 0.006 0.000 0.987 101 E CA 1.274 57.708 56.400 0.055 0.000 0.799 101 E CB 0.043 29.764 29.700 0.036 0.000 0.752 101 E HN 0.132 nan 8.360 nan 0.000 0.449 102 V N 1.828 121.727 119.914 -0.024 0.000 2.282 102 V HA -0.303 3.360 4.120 -0.760 0.000 0.249 102 V C 2.290 178.367 176.094 -0.027 0.000 1.057 102 V CA 1.703 63.987 62.300 -0.026 0.000 1.032 102 V CB -0.477 31.331 31.823 -0.025 0.000 0.645 102 V HN 0.279 nan 8.190 nan 0.000 0.447 103 I N 0.252 120.799 120.570 -0.038 0.000 2.179 103 I HA -0.240 3.474 4.170 -0.760 0.000 0.242 103 I C 2.669 178.744 176.117 -0.070 0.000 1.088 103 I CA 1.535 62.808 61.300 -0.044 0.000 1.357 103 I CB -0.608 37.365 38.000 -0.044 0.000 1.051 103 I HN 0.303 nan 8.210 nan 0.000 0.409 104 A N 0.350 123.083 122.820 -0.145 0.000 1.902 104 A HA -0.237 3.627 4.320 -0.760 0.000 0.217 104 A C 1.963 179.470 177.584 -0.128 0.000 1.181 104 A CA 1.938 53.816 52.037 -0.264 0.000 0.623 104 A CB -0.579 17.972 19.000 -0.748 0.000 0.818 104 A HN 0.331 nan 8.150 nan 0.000 0.443 105 D N -0.569 119.812 120.400 -0.031 0.000 2.106 105 D HA -0.192 3.992 4.640 -0.760 0.000 0.191 105 D C 1.897 178.249 176.300 0.087 0.000 0.997 105 D CA 1.785 55.826 54.000 0.068 0.000 0.834 105 D CB -0.341 40.494 40.800 0.057 0.000 0.956 105 D HN 0.704 nan 8.370 nan 0.000 0.448 106 E N 0.386 120.616 120.200 0.049 0.000 2.150 106 E HA -0.150 3.744 4.350 -0.760 0.000 0.193 106 E C 1.953 178.623 176.600 0.116 0.000 0.985 106 E CA 0.765 57.214 56.400 0.082 0.000 0.814 106 E CB 0.136 29.854 29.700 0.030 0.000 0.752 106 E HN 0.081 nan 8.360 nan 0.000 0.466 107 K N 0.155 120.588 120.400 0.054 0.000 2.097 107 K HA -0.167 3.696 4.320 -0.760 0.000 0.205 107 K C 2.040 178.673 176.600 0.055 0.000 1.050 107 K CA 0.817 57.128 56.287 0.040 0.000 0.938 107 K CB -0.017 32.479 32.500 -0.007 0.000 0.718 107 K HN 0.139 nan 8.250 nan 0.000 0.442 108 L N 0.805 122.068 121.223 0.068 0.000 2.044 108 L HA -0.068 3.815 4.340 -0.760 0.000 0.205 108 L C 2.103 179.028 176.870 0.091 0.000 1.075 108 L CA 1.452 56.335 54.840 0.071 0.000 0.747 108 L CB -0.939 41.175 42.059 0.091 0.000 0.903 108 L HN 0.181 nan 8.230 nan 0.000 0.435 109 F N -0.040 119.920 119.950 0.017 0.000 2.120 109 F HA -0.332 3.738 4.527 -0.762 0.000 0.300 109 F C 2.617 178.423 175.800 0.010 0.000 1.095 109 F CA 1.980 59.990 58.000 0.017 0.000 1.249 109 F CB -0.148 38.866 39.000 0.024 0.000 0.995 109 F HN 0.178 nan 8.300 nan 0.000 0.480 110 Q N 0.830 120.722 119.800 0.153 0.000 2.020 110 Q HA -0.239 3.645 4.340 -0.760 0.000 0.202 110 Q C 2.217 178.185 176.000 -0.052 0.000 0.982 110 Q CA 2.259 58.098 55.803 0.061 0.000 0.838 110 Q CB -0.406 28.395 28.738 0.105 0.000 0.899 110 Q HN 0.362 nan 8.270 nan 0.000 0.423 111 K N -0.567 119.818 120.400 -0.025 0.000 2.057 111 K HA -0.065 3.799 4.320 -0.760 0.000 0.207 111 K C 1.932 178.479 176.600 -0.089 0.000 1.049 111 K CA 1.574 57.846 56.287 -0.025 0.000 0.931 111 K CB -0.177 32.326 32.500 0.005 0.000 0.714 111 K HN 0.244 nan 8.250 nan 0.000 0.440 112 M N 0.313 119.828 119.600 -0.141 0.000 2.132 112 M HA -0.129 3.895 4.480 -0.760 0.000 0.263 112 M C 2.139 178.279 176.300 -0.267 0.000 1.065 112 M CA 1.827 57.012 55.300 -0.193 0.000 1.122 112 M CB -0.274 32.218 32.600 -0.180 0.000 1.365 112 M HN 0.335 nan 8.290 nan 0.000 0.411 113 S N 0.441 115.914 115.700 -0.379 0.000 2.442 113 S HA -0.082 3.932 4.470 -0.760 0.000 0.236 113 S C 1.680 176.165 174.600 -0.192 0.000 1.007 113 S CA 0.856 58.835 58.200 -0.369 0.000 0.965 113 S CB -0.656 62.218 63.200 -0.544 0.000 0.773 113 S HN 0.444 nan 8.310 nan 0.000 0.504 114 L N 0.532 121.673 121.223 -0.137 0.000 2.071 114 L HA 0.085 3.969 4.340 -0.760 0.000 0.201 114 L C 2.700 179.522 176.870 -0.081 0.000 1.076 114 L CA 0.731 55.548 54.840 -0.038 0.000 0.755 114 L CB -0.787 41.281 42.059 0.014 0.000 0.915 114 L HN 0.208 nan 8.230 nan 0.000 0.445 115 V N 0.926 120.699 119.914 -0.234 0.000 2.407 115 V HA -0.301 3.362 4.120 -0.760 0.000 0.248 115 V C 2.603 178.294 176.094 -0.672 0.000 1.055 115 V CA 2.066 63.965 62.300 -0.669 0.000 1.049 115 V CB -0.897 30.715 31.823 -0.352 0.000 0.662 115 V HN 0.654 nan 8.190 nan 0.000 0.455 116 Q N 0.038 119.614 119.800 -0.373 0.000 2.297 116 Q HA -0.292 3.592 4.340 -0.760 0.000 0.208 116 Q C 1.960 177.813 176.000 -0.246 0.000 0.981 116 Q CA 1.992 57.608 55.803 -0.312 0.000 0.876 116 Q CB -0.378 28.214 28.738 -0.243 0.000 0.921 116 Q HN 0.671 nan 8.270 nan 0.000 0.446 117 Q N -0.104 119.583 119.800 -0.189 0.000 2.245 117 Q HA -0.042 3.841 4.340 -0.760 0.000 0.201 117 Q C 1.161 177.203 176.000 0.070 0.000 0.955 117 Q CA 1.462 57.249 55.803 -0.027 0.000 0.870 117 Q CB 0.169 28.946 28.738 0.066 0.000 0.945 117 Q HN 0.752 nan 8.270 nan 0.000 0.461 118 F N -2.617 117.309 119.950 -0.040 0.000 2.784 118 F HA 0.365 4.438 4.527 -0.757 0.000 0.323 118 F C 0.551 176.373 175.800 0.037 0.000 1.085 118 F CA -0.865 57.129 58.000 -0.010 0.000 1.196 118 F CB 0.107 39.084 39.000 -0.038 0.000 1.053 118 F HN -0.225 nan 8.300 nan 0.000 0.578 119 I N 2.992 123.353 120.570 -0.348 0.000 2.710 119 I HA 0.131 3.845 4.170 -0.760 0.000 0.286 119 I C 0.312 176.516 176.117 0.146 0.000 1.181 119 I CA 0.260 61.493 61.300 -0.111 0.000 1.430 119 I CB 0.534 38.425 38.000 -0.181 0.000 1.367 119 I HN 0.440 nan 8.210 nan 0.000 0.577 120 S N 6.184 122.022 115.700 0.230 0.000 2.566 120 S HA 0.564 4.578 4.470 -0.760 0.000 0.298 120 S C -2.051 172.685 174.600 0.226 0.000 1.083 120 S CA -1.310 57.052 58.200 0.269 0.000 0.978 120 S CB 1.805 65.108 63.200 0.173 0.000 1.073 120 S HN 0.407 nan 8.310 nan 0.000 0.491 121 P HA -0.176 nan 4.420 nan 0.000 0.217 121 P C 1.557 178.861 177.300 0.006 0.000 1.148 121 P CA 1.313 64.357 63.100 -0.092 0.000 0.828 121 P CB 0.010 31.609 31.700 -0.167 0.000 0.783 122 E N 0.257 120.485 120.200 0.048 0.000 2.204 122 E HA -0.204 3.690 4.350 -0.760 0.000 0.194 122 E C 1.239 177.883 176.600 0.072 0.000 0.989 122 E CA 1.227 57.660 56.400 0.055 0.000 0.824 122 E CB -1.536 28.200 29.700 0.060 0.000 0.756 122 E HN 0.377 nan 8.360 nan 0.000 0.477 123 N N 0.516 119.279 118.700 0.105 0.000 2.348 123 N HA -0.080 4.204 4.740 -0.760 0.000 0.185 123 N C 1.326 176.903 175.510 0.111 0.000 1.019 123 N CA 0.912 54.041 53.050 0.132 0.000 0.880 123 N CB -0.034 38.561 38.487 0.179 0.000 0.965 123 N HN 0.203 nan 8.380 nan 0.000 0.437 124 L N 0.011 121.269 121.223 0.058 0.000 2.857 124 L HA 0.180 4.064 4.340 -0.760 0.000 0.249 124 L C -0.344 176.489 176.870 -0.062 0.000 1.172 124 L CA -0.121 54.706 54.840 -0.022 0.000 0.980 124 L CB 0.313 42.329 42.059 -0.070 0.000 1.299 124 L HN 0.007 nan 8.230 nan 0.000 0.535 125 D N 0.681 121.072 120.400 -0.015 0.000 3.041 125 D HA -0.172 4.012 4.640 -0.760 0.000 0.220 125 D C 0.191 176.475 176.300 -0.027 0.000 1.157 125 D CA 0.864 54.854 54.000 -0.016 0.000 0.876 125 D CB -1.171 39.613 40.800 -0.027 0.000 1.107 125 D HN 0.317 nan 8.370 nan 0.000 0.422 126 I N 1.443 121.993 120.570 -0.034 0.000 2.436 126 I HA -0.025 3.688 4.170 -0.760 0.000 0.289 126 I C 1.140 177.294 176.117 0.062 0.000 1.083 126 I CA -0.150 61.143 61.300 -0.012 0.000 1.372 126 I CB 0.537 38.506 38.000 -0.051 0.000 1.408 126 I HN -0.239 nan 8.210 nan 0.000 0.516 127 Q N 8.256 128.128 119.800 0.121 0.000 2.373 127 Q HA 0.154 4.037 4.340 -0.760 0.000 0.255 127 Q C -1.548 174.547 176.000 0.158 0.000 0.980 127 Q CA -1.924 53.968 55.803 0.148 0.000 0.882 127 Q CB 0.425 29.284 28.738 0.200 0.000 1.249 127 Q HN 0.353 nan 8.270 nan 0.000 0.438 128 P HA -0.113 nan 4.420 nan 0.000 0.221 128 P C 1.190 178.507 177.300 0.029 0.000 1.145 128 P CA 1.231 64.362 63.100 0.053 0.000 0.795 128 P CB 0.249 31.965 31.700 0.027 0.000 0.775 129 T N -2.498 112.068 114.554 0.020 0.000 2.995 129 T HA -0.023 3.871 4.350 -0.760 0.000 0.269 129 T C 0.777 175.326 174.700 -0.252 0.000 1.091 129 T CA 0.828 62.859 62.100 -0.114 0.000 1.128 129 T CB -0.644 68.148 68.868 -0.126 0.000 0.891 129 T HN -0.020 nan 8.240 nan 0.000 0.492 130 F N 1.032 121.021 119.950 0.065 0.000 2.653 130 F HA 0.420 4.499 4.527 -0.748 0.000 0.304 130 F C 1.008 176.923 175.800 0.191 0.000 1.092 130 F CA -0.719 57.353 58.000 0.121 0.000 1.279 130 F CB 0.291 39.364 39.000 0.122 0.000 1.044 130 F HN -0.007 nan 8.300 nan 0.000 0.564 131 Q N 1.504 121.418 119.800 0.189 0.000 2.349 131 Q HA -0.039 3.845 4.340 -0.760 0.000 0.287 131 Q C 0.116 176.010 176.000 -0.176 0.000 1.044 131 Q CA 0.431 56.251 55.803 0.028 0.000 0.918 131 Q CB 0.419 29.123 28.738 -0.057 0.000 1.242 131 Q HN 0.204 nan 8.270 nan 0.000 0.405 132 N N 1.279 119.561 118.700 -0.697 0.000 2.362 132 N HA 0.041 4.325 4.740 -0.760 0.000 0.298 132 N C -0.223 174.904 175.510 -0.638 0.000 1.048 132 N CA -0.254 52.311 53.050 -0.809 0.000 0.858 132 N CB 1.346 38.864 38.487 -1.616 0.000 1.218 132 N HN 0.486 nan 8.380 nan 0.000 0.488 133 E N 0.902 120.884 120.200 -0.363 0.000 2.371 133 E HA -0.043 3.851 4.350 -0.760 0.000 0.194 133 E C 1.432 177.912 176.600 -0.200 0.000 1.012 133 E CA 0.534 56.790 56.400 -0.241 0.000 0.860 133 E CB 0.004 29.618 29.700 -0.144 0.000 0.811 133 E HN 0.705 nan 8.360 nan 0.000 0.502 134 S N -0.461 115.105 115.700 -0.224 0.000 2.607 134 S HA -0.014 4.000 4.470 -0.760 0.000 0.224 134 S C 0.797 175.328 174.600 -0.115 0.000 0.969 134 S CA 0.466 58.585 58.200 -0.135 0.000 0.927 134 S CB -0.175 62.970 63.200 -0.092 0.000 0.772 134 S HN -0.002 nan 8.310 nan 0.000 0.533 135 S N 1.132 116.670 115.700 -0.270 0.000 3.614 135 S HA -0.141 3.873 4.470 -0.760 0.000 0.360 135 S C -0.001 174.741 174.600 0.237 0.000 1.023 135 S CA 0.722 58.847 58.200 -0.124 0.000 1.114 135 S CB -2.612 60.736 63.200 0.248 0.000 0.907 135 S HN 0.812 nan 8.310 nan 0.000 0.470 136 W N -2.728 118.617 121.300 0.075 0.000 5.963 136 W HA -0.282 3.935 4.660 -0.739 0.000 0.400 136 W C 1.052 177.606 176.519 0.059 0.000 1.530 136 W CA 0.352 57.734 57.345 0.063 0.000 1.004 136 W CB -2.228 27.270 29.460 0.062 0.000 2.706 136 W HN 0.541 nan 8.180 nan 0.000 1.495 137 L N 1.020 122.340 121.223 0.162 0.000 2.042 137 L HA -0.175 3.709 4.340 -0.760 0.000 0.210 137 L C 2.378 179.315 176.870 0.111 0.000 1.076 137 L CA 2.210 57.121 54.840 0.118 0.000 0.749 137 L CB -0.841 41.254 42.059 0.061 0.000 0.893 137 L HN 0.356 nan 8.230 nan 0.000 0.432 138 L N -0.992 120.294 121.223 0.106 0.000 2.083 138 L HA -0.172 3.712 4.340 -0.760 0.000 0.209 138 L C 2.443 179.375 176.870 0.104 0.000 1.083 138 L CA 1.557 56.452 54.840 0.092 0.000 0.752 138 L CB -0.597 41.509 42.059 0.080 0.000 0.899 138 L HN 0.445 nan 8.230 nan 0.000 0.433 139 A N -0.725 122.178 122.820 0.138 0.000 1.930 139 A HA -0.239 3.625 4.320 -0.760 0.000 0.217 139 A C 2.045 179.688 177.584 0.099 0.000 1.175 139 A CA 1.265 53.373 52.037 0.119 0.000 0.627 139 A CB -0.376 18.705 19.000 0.135 0.000 0.815 139 A HN 0.556 nan 8.150 nan 0.000 0.443 140 Q N -0.417 119.451 119.800 0.114 0.000 2.096 140 Q HA -0.191 3.693 4.340 -0.760 0.000 0.204 140 Q C 1.892 177.936 176.000 0.074 0.000 0.982 140 Q CA 1.488 57.342 55.803 0.084 0.000 0.850 140 Q CB -0.160 28.630 28.738 0.086 0.000 0.901 140 Q HN 0.407 nan 8.270 nan 0.000 0.422 141 K N 0.588 121.034 120.400 0.077 0.000 2.062 141 K HA -0.082 3.781 4.320 -0.760 0.000 0.205 141 K C 1.898 178.546 176.600 0.080 0.000 1.051 141 K CA 0.837 57.167 56.287 0.071 0.000 0.941 141 K CB -0.162 32.377 32.500 0.064 0.000 0.719 141 K HN 0.188 nan 8.250 nan 0.000 0.440 142 E N 1.323 121.572 120.200 0.082 0.000 2.070 142 E HA -0.175 3.719 4.350 -0.760 0.000 0.197 142 E C 2.129 178.788 176.600 0.098 0.000 1.004 142 E CA 0.735 57.187 56.400 0.087 0.000 0.805 142 E CB -0.367 29.377 29.700 0.074 0.000 0.744 142 E HN 0.226 nan 8.360 nan 0.000 0.451 143 L N 0.710 121.987 121.223 0.089 0.000 2.046 143 L HA -0.213 3.671 4.340 -0.760 0.000 0.208 143 L C 2.338 179.274 176.870 0.109 0.000 1.077 143 L CA 1.315 56.212 54.840 0.096 0.000 0.747 143 L CB -0.220 41.883 42.059 0.075 0.000 0.896 143 L HN 0.192 nan 8.230 nan 0.000 0.432 144 Q N -0.561 119.297 119.800 0.096 0.000 2.437 144 Q HA -0.193 3.691 4.340 -0.760 0.000 0.210 144 Q C 1.628 177.688 176.000 0.101 0.000 0.972 144 Q CA 0.751 56.611 55.803 0.095 0.000 0.903 144 Q CB 0.094 28.878 28.738 0.076 0.000 0.967 144 Q HN 0.433 nan 8.270 nan 0.000 0.486 145 K N 0.420 120.897 120.400 0.128 0.000 2.525 145 K HA -0.013 3.851 4.320 -0.760 0.000 0.192 145 K C 1.690 178.426 176.600 0.228 0.000 1.029 145 K CA 0.156 56.543 56.287 0.166 0.000 1.029 145 K CB 0.084 32.735 32.500 0.252 0.000 0.814 145 K HN 0.242 nan 8.250 nan 0.000 0.503 146 I N 1.415 122.105 120.570 0.200 0.000 2.208 146 I HA -0.306 3.408 4.170 -0.760 0.000 0.245 146 I C 0.919 177.150 176.117 0.189 0.000 1.097 146 I CA 1.453 62.891 61.300 0.231 0.000 1.363 146 I CB 0.109 38.231 38.000 0.204 0.000 1.051 146 I HN 0.152 nan 8.210 nan 0.000 0.413 147 N N 0.067 118.825 118.700 0.097 0.000 2.449 147 N HA 0.063 4.347 4.740 -0.760 0.000 0.191 147 N C 1.236 176.676 175.510 -0.117 0.000 1.161 147 N CA 0.480 53.529 53.050 -0.002 0.000 0.863 147 N CB 0.006 38.503 38.487 0.016 0.000 0.980 147 N HN 0.408 nan 8.380 nan 0.000 0.458 148 M N -0.890 118.609 119.600 -0.169 0.000 2.558 148 M HA 0.050 4.074 4.480 -0.760 0.000 0.255 148 M C -0.580 175.300 176.300 -0.701 0.000 1.113 148 M CA 0.728 55.753 55.300 -0.458 0.000 1.097 148 M CB 0.182 32.404 32.600 -0.630 0.000 1.426 148 M HN -0.018 nan 8.290 nan 0.000 0.488 149 Y N -1.380 118.857 120.300 -0.104 0.000 2.536 149 Y HA 0.342 4.437 4.550 -0.759 0.000 0.347 149 Y C 0.742 176.517 175.900 -0.208 0.000 1.000 149 Y CA -1.021 57.009 58.100 -0.117 0.000 1.051 149 Y CB 1.230 39.672 38.460 -0.031 0.000 1.259 149 Y HN -0.237 nan 8.280 nan 0.000 0.468 150 K N 1.013 121.361 120.400 -0.088 0.000 2.350 150 K HA 0.414 4.278 4.320 -0.760 0.000 0.196 150 K C 0.367 177.060 176.600 0.154 0.000 1.084 150 K CA 0.208 56.315 56.287 -0.300 0.000 0.967 150 K CB 0.601 32.731 32.500 -0.617 0.000 0.950 150 K HN 0.690 nan 8.250 nan 0.000 0.512 151 A N 2.083 125.010 122.820 0.177 0.000 2.425 151 A HA 0.175 4.038 4.320 -0.760 0.000 0.249 151 A C -1.980 175.778 177.584 0.291 0.000 1.084 151 A CA -1.121 51.054 52.037 0.229 0.000 0.781 151 A CB 0.142 19.214 19.000 0.121 0.000 1.019 151 A HN -0.040 nan 8.150 nan 0.000 0.490 152 P HA -0.187 nan 4.420 nan 0.000 0.215 152 P C 1.775 179.133 177.300 0.096 0.000 1.157 152 P CA 1.222 64.426 63.100 0.174 0.000 0.868 152 P CB -0.003 31.689 31.700 -0.014 0.000 0.788 153 R N 0.236 120.758 120.500 0.036 0.000 2.115 153 R HA -0.214 3.670 4.340 -0.760 0.000 0.239 153 R C 1.592 177.877 176.300 -0.025 0.000 1.133 153 R CA 2.402 58.496 56.100 -0.009 0.000 0.935 153 R CB -0.934 29.345 30.300 -0.034 0.000 0.853 153 R HN 0.138 nan 8.270 nan 0.000 0.433 154 D N 0.001 120.373 120.400 -0.046 0.000 2.178 154 D HA -0.107 4.077 4.640 -0.760 0.000 0.202 154 D C 1.842 178.037 176.300 -0.175 0.000 0.974 154 D CA 1.058 54.931 54.000 -0.212 0.000 0.841 154 D CB -0.066 40.544 40.800 -0.318 0.000 0.953 154 D HN 0.339 nan 8.370 nan 0.000 0.478 155 K N 0.538 120.973 120.400 0.057 0.000 2.026 155 K HA -0.058 3.806 4.320 -0.760 0.000 0.208 155 K C 2.256 178.940 176.600 0.140 0.000 1.048 155 K CA 0.450 56.837 56.287 0.167 0.000 0.929 155 K CB -0.192 32.493 32.500 0.309 0.000 0.713 155 K HN 0.104 nan 8.250 nan 0.000 0.439 156 L N 1.145 122.440 121.223 0.120 0.000 2.083 156 L HA -0.190 3.694 4.340 -0.760 0.000 0.209 156 L C 2.158 179.078 176.870 0.083 0.000 1.083 156 L CA 1.135 56.048 54.840 0.122 0.000 0.752 156 L CB -0.166 41.923 42.059 0.050 0.000 0.899 156 L HN 0.040 nan 8.230 nan 0.000 0.433 157 V N -0.834 119.085 119.914 0.009 0.000 2.469 157 V HA -0.349 3.315 4.120 -0.760 0.000 0.251 157 V C 2.594 178.685 176.094 -0.005 0.000 1.064 157 V CA 1.763 64.050 62.300 -0.022 0.000 1.066 157 V CB -0.568 31.200 31.823 -0.093 0.000 0.667 157 V HN 0.594 nan 8.190 nan 0.000 0.461 158 C N -0.248 119.056 119.300 0.008 0.000 2.432 158 C HA -0.121 3.883 4.460 -0.760 0.000 0.277 158 C C 2.542 177.583 174.990 0.085 0.000 1.249 158 C CA 0.865 59.916 59.018 0.056 0.000 1.725 158 C CB -0.891 26.913 27.740 0.107 0.000 2.028 158 C HN 0.526 nan 8.230 nan 0.000 0.477 159 I N 0.760 121.401 120.570 0.119 0.000 2.163 159 I HA -0.249 3.464 4.170 -0.760 0.000 0.243 159 I C 2.406 178.591 176.117 0.114 0.000 1.085 159 I CA 1.687 63.071 61.300 0.140 0.000 1.347 159 I CB -0.423 37.706 38.000 0.214 0.000 1.044 159 I HN 0.342 nan 8.210 nan 0.000 0.408 160 L N 0.081 121.363 121.223 0.099 0.000 2.093 160 L HA -0.174 3.710 4.340 -0.760 0.000 0.208 160 L C 2.301 179.167 176.870 -0.007 0.000 1.085 160 L CA 1.035 55.907 54.840 0.053 0.000 0.755 160 L CB -0.782 41.317 42.059 0.067 0.000 0.904 160 L HN 0.294 nan 8.230 nan 0.000 0.435 161 N N -0.110 118.598 118.700 0.012 0.000 2.069 161 N HA -0.228 4.056 4.740 -0.760 0.000 0.191 161 N C 1.958 177.482 175.510 0.023 0.000 1.031 161 N CA 1.658 54.715 53.050 0.011 0.000 0.852 161 N CB -0.926 37.574 38.487 0.022 0.000 1.018 161 N HN 0.392 nan 8.380 nan 0.000 0.423 162 C N 0.734 120.060 119.300 0.044 0.000 2.388 162 C HA -0.195 3.809 4.460 -0.760 0.000 0.277 162 C C 2.992 178.012 174.990 0.050 0.000 1.210 162 C CA 0.961 60.011 59.018 0.054 0.000 1.743 162 C CB -1.308 26.468 27.740 0.059 0.000 2.047 162 C HN 0.578 nan 8.230 nan 0.000 0.458 163 C N 0.608 119.935 119.300 0.044 0.000 2.401 163 C HA -0.116 3.887 4.460 -0.760 0.000 0.276 163 C C 2.696 177.649 174.990 -0.063 0.000 1.233 163 C CA 1.749 60.799 59.018 0.053 0.000 1.753 163 C CB -1.409 26.209 27.740 -0.203 0.000 2.029 163 C HN 0.698 nan 8.230 nan 0.000 0.478 164 K N 0.311 120.632 120.400 -0.132 0.000 2.057 164 K HA -0.111 3.752 4.320 -0.760 0.000 0.207 164 K C 1.909 178.512 176.600 0.004 0.000 1.049 164 K CA 1.199 57.425 56.287 -0.101 0.000 0.931 164 K CB -0.319 32.138 32.500 -0.072 0.000 0.714 164 K HN 0.332 nan 8.250 nan 0.000 0.440 165 V N 1.740 121.678 119.914 0.041 0.000 2.295 165 V HA -0.270 3.393 4.120 -0.760 0.000 0.246 165 V C 2.153 178.335 176.094 0.147 0.000 1.049 165 V CA 1.709 64.063 62.300 0.089 0.000 1.024 165 V CB -0.383 31.495 31.823 0.092 0.000 0.648 165 V HN 0.289 nan 8.190 nan 0.000 0.447 166 I N 0.342 121.000 120.570 0.146 0.000 2.118 166 I HA -0.301 3.413 4.170 -0.760 0.000 0.241 166 I C 2.469 178.713 176.117 0.212 0.000 1.070 166 I CA 1.788 63.176 61.300 0.147 0.000 1.327 166 I CB -0.583 37.413 38.000 -0.005 0.000 1.034 166 I HN 0.382 nan 8.210 nan 0.000 0.405 167 N N 1.000 119.826 118.700 0.211 0.000 2.104 167 N HA -0.169 4.115 4.740 -0.760 0.000 0.190 167 N C 1.559 177.157 175.510 0.147 0.000 1.024 167 N CA 1.325 54.478 53.050 0.172 0.000 0.853 167 N CB -0.561 37.950 38.487 0.041 0.000 1.008 167 N HN 0.385 nan 8.380 nan 0.000 0.424 168 N N 1.021 119.794 118.700 0.120 0.000 2.142 168 N HA -0.034 4.250 4.740 -0.760 0.000 0.186 168 N C 1.962 177.560 175.510 0.146 0.000 1.023 168 N CA 0.488 53.604 53.050 0.110 0.000 0.852 168 N CB -0.409 38.126 38.487 0.079 0.000 0.998 168 N HN 0.283 nan 8.380 nan 0.000 0.424 169 L N 0.578 121.921 121.223 0.199 0.000 2.046 169 L HA -0.091 3.793 4.340 -0.760 0.000 0.208 169 L C 2.261 179.316 176.870 0.308 0.000 1.077 169 L CA 0.767 55.754 54.840 0.245 0.000 0.747 169 L CB -0.541 41.718 42.059 0.335 0.000 0.896 169 L HN 0.103 nan 8.230 nan 0.000 0.432 170 L N -0.643 120.804 121.223 0.372 0.000 2.012 170 L HA -0.255 3.628 4.340 -0.760 0.000 0.210 170 L C 2.623 179.718 176.870 0.375 0.000 1.073 170 L CA 0.876 55.977 54.840 0.435 0.000 0.748 170 L CB -0.499 41.757 42.059 0.329 0.000 0.891 170 L HN 0.300 nan 8.230 nan 0.000 0.431 171 L N 0.248 121.622 121.223 0.252 0.000 2.042 171 L HA -0.239 3.645 4.340 -0.760 0.000 0.210 171 L C 2.275 179.222 176.870 0.129 0.000 1.076 171 L CA 1.922 56.873 54.840 0.185 0.000 0.749 171 L CB -1.183 40.953 42.059 0.128 0.000 0.893 171 L HN 0.364 nan 8.230 nan 0.000 0.432 172 N N 0.314 119.081 118.700 0.112 0.000 2.149 172 N HA -0.144 4.139 4.740 -0.760 0.000 0.188 172 N C 1.808 177.335 175.510 0.027 0.000 1.019 172 N CA 1.606 54.693 53.050 0.061 0.000 0.857 172 N CB -0.219 38.300 38.487 0.054 0.000 0.997 172 N HN 0.433 nan 8.380 nan 0.000 0.426 173 A N 0.293 123.144 122.820 0.051 0.000 1.930 173 A HA -0.103 3.761 4.320 -0.760 0.000 0.217 173 A C 2.383 179.844 177.584 -0.207 0.000 1.175 173 A CA 1.870 53.875 52.037 -0.053 0.000 0.627 173 A CB -0.756 18.262 19.000 0.030 0.000 0.815 173 A HN 0.452 nan 8.150 nan 0.000 0.443 174 S N 0.245 115.847 115.700 -0.164 0.000 2.355 174 S HA -0.122 3.892 4.470 -0.760 0.000 0.222 174 S C 1.892 176.432 174.600 -0.100 0.000 1.031 174 S CA 1.253 59.324 58.200 -0.215 0.000 0.993 174 S CB -0.838 62.387 63.200 0.043 0.000 0.859 174 S HN 0.440 nan 8.310 nan 0.000 0.453 175 I N 2.842 123.394 120.570 -0.030 0.000 2.087 175 I HA -0.275 3.438 4.170 -0.760 0.000 0.240 175 I C 3.149 179.240 176.117 -0.045 0.000 1.054 175 I CA 1.597 62.884 61.300 -0.021 0.000 1.311 175 I CB -0.814 37.186 38.000 0.000 0.000 1.024 175 I HN 0.459 nan 8.210 nan 0.000 0.402 176 A N 0.149 122.935 122.820 -0.056 0.000 1.940 176 A HA -0.218 3.645 4.320 -0.760 0.000 0.219 176 A C 2.218 179.754 177.584 -0.080 0.000 1.176 176 A CA 2.258 54.258 52.037 -0.062 0.000 0.631 176 A CB -0.705 18.258 19.000 -0.062 0.000 0.814 176 A HN 0.555 nan 8.150 nan 0.000 0.446 177 S N -1.110 114.516 115.700 -0.123 0.000 2.583 177 S HA 0.130 4.144 4.470 -0.760 0.000 0.239 177 S C 0.386 174.920 174.600 -0.110 0.000 0.966 177 S CA 0.042 58.165 58.200 -0.130 0.000 0.973 177 S CB -0.781 62.305 63.200 -0.190 0.000 0.794 177 S HN 0.491 nan 8.310 nan 0.000 0.463 178 N N 1.449 120.100 118.700 -0.082 0.000 2.696 178 N HA -0.179 4.105 4.740 -0.760 0.000 0.271 178 N C -0.390 175.089 175.510 -0.052 0.000 0.997 178 N CA 0.893 53.911 53.050 -0.053 0.000 0.801 178 N CB -0.488 37.980 38.487 -0.032 0.000 0.913 178 N HN 0.749 nan 8.380 nan 0.000 0.557 179 E N -0.051 120.103 120.200 -0.077 0.000 2.243 179 E HA 0.395 4.289 4.350 -0.760 0.000 0.260 179 E C -0.010 176.616 176.600 0.043 0.000 0.985 179 E CA -0.751 55.626 56.400 -0.038 0.000 0.858 179 E CB 0.840 30.440 29.700 -0.166 0.000 1.210 179 E HN 0.374 nan 8.360 nan 0.000 0.411 180 N N 0.067 118.832 118.700 0.108 0.000 2.424 180 N HA 0.292 4.576 4.740 -0.760 0.000 0.257 180 N C -1.178 174.447 175.510 0.191 0.000 1.250 180 N CA 0.107 53.230 53.050 0.121 0.000 0.946 180 N CB 0.702 39.249 38.487 0.101 0.000 1.175 180 N HN 0.495 nan 8.380 nan 0.000 0.477 181 A N 1.893 124.797 122.820 0.141 0.000 2.531 181 A HA 0.242 4.106 4.320 -0.760 0.000 0.236 181 A C -1.999 175.683 177.584 0.164 0.000 1.062 181 A CA -0.776 51.353 52.037 0.153 0.000 0.760 181 A CB -0.670 18.386 19.000 0.092 0.000 0.995 181 A HN 0.692 nan 8.150 nan 0.000 0.501 182 P HA 0.373 nan 4.420 nan 0.000 0.271 182 P C 0.334 177.641 177.300 0.013 0.000 1.218 182 P CA 0.317 63.428 63.100 0.020 0.000 0.780 182 P CB 1.250 32.960 31.700 0.018 0.000 0.901 183 G N 0.110 108.892 108.800 -0.029 0.000 3.262 183 G HA2 0.465 3.969 3.960 -0.760 0.000 0.229 183 G HA3 0.465 3.969 3.960 -0.760 0.000 0.229 183 G C 0.857 175.790 174.900 0.054 0.000 1.280 183 G CA -0.045 45.063 45.100 0.014 0.000 0.951 183 G HN 0.365 nan 8.290 nan 0.000 0.589 184 A N -0.275 122.593 122.820 0.079 0.000 1.978 184 A HA -0.058 3.805 4.320 -0.760 0.000 0.220 184 A C 1.827 179.445 177.584 0.056 0.000 1.170 184 A CA 2.377 54.495 52.037 0.135 0.000 0.636 184 A CB -0.584 18.493 19.000 0.129 0.000 0.810 184 A HN 0.514 nan 8.150 nan 0.000 0.448 185 D N -0.547 119.846 120.400 -0.012 0.000 2.178 185 D HA -0.121 4.063 4.640 -0.760 0.000 0.201 185 D C 1.773 177.989 176.300 -0.140 0.000 0.980 185 D CA 1.583 55.543 54.000 -0.067 0.000 0.842 185 D CB -0.117 40.645 40.800 -0.063 0.000 0.948 185 D HN 0.542 nan 8.370 nan 0.000 0.472 186 E N -0.323 119.760 120.200 -0.195 0.000 2.140 186 E HA 0.014 3.908 4.350 -0.760 0.000 0.191 186 E C 1.614 178.082 176.600 -0.219 0.000 0.973 186 E CA 0.058 56.248 56.400 -0.350 0.000 0.829 186 E CB -0.318 28.965 29.700 -0.695 0.000 0.781 186 E HN 0.217 nan 8.360 nan 0.000 0.466 187 F N 0.681 120.513 119.950 -0.196 0.000 2.074 187 F HA -0.082 3.939 4.527 -0.844 0.000 0.293 187 F C 1.960 177.666 175.800 -0.157 0.000 1.116 187 F CA 0.838 58.757 58.000 -0.135 0.000 1.212 187 F CB -0.429 38.581 39.000 0.017 0.000 0.998 187 F HN 0.061 nan 8.300 nan 0.000 0.471 188 L N 1.469 122.619 121.223 -0.122 0.000 1.990 188 L HA -0.129 3.755 4.340 -0.760 0.000 0.213 188 L C -0.844 175.797 176.870 -0.381 0.000 1.072 188 L CA 2.318 57.010 54.840 -0.247 0.000 0.755 188 L CB -1.985 40.023 42.059 -0.084 0.000 0.889 188 L HN 0.033 nan 8.230 nan 0.000 0.432 189 P HA -0.147 nan 4.420 nan 0.000 0.216 189 P C 2.033 179.091 177.300 -0.404 0.000 1.150 189 P CA 1.476 64.362 63.100 -0.356 0.000 0.843 189 P CB -0.089 31.444 31.700 -0.279 0.000 0.787 190 V N -0.683 118.904 119.914 -0.546 0.000 2.453 190 V HA -0.175 3.488 4.120 -0.760 0.000 0.247 190 V C 2.402 178.099 176.094 -0.661 0.000 1.048 190 V CA 1.234 63.066 62.300 -0.780 0.000 1.049 190 V CB -1.191 29.988 31.823 -1.073 0.000 0.672 190 V HN 0.040 nan 8.190 nan 0.000 0.457 191 L N 0.047 120.836 121.223 -0.723 0.000 2.042 191 L HA -0.152 3.732 4.340 -0.760 0.000 0.210 191 L C 2.132 178.816 176.870 -0.311 0.000 1.076 191 L CA 1.928 56.433 54.840 -0.558 0.000 0.749 191 L CB -0.460 41.206 42.059 -0.656 0.000 0.893 191 L HN 0.223 nan 8.230 nan 0.000 0.432 192 I N -1.992 118.402 120.570 -0.294 0.000 2.142 192 I HA -0.344 3.370 4.170 -0.760 0.000 0.240 192 I C 2.337 178.398 176.117 -0.093 0.000 1.078 192 I CA 1.658 62.849 61.300 -0.181 0.000 1.343 192 I CB -0.543 37.294 38.000 -0.271 0.000 1.046 192 I HN 0.286 nan 8.210 nan 0.000 0.405 193 Y N 1.190 121.350 120.300 -0.234 0.000 2.114 193 Y HA -0.295 3.796 4.550 -0.766 0.000 0.282 193 Y C 2.514 178.352 175.900 -0.105 0.000 1.165 193 Y CA 1.892 59.900 58.100 -0.153 0.000 1.148 193 Y CB -0.389 37.962 38.460 -0.183 0.000 0.972 193 Y HN -0.124 nan 8.280 nan 0.000 0.504 194 V N -0.700 119.213 119.914 -0.002 0.000 2.407 194 V HA -0.333 3.331 4.120 -0.760 0.000 0.248 194 V C 2.231 178.290 176.094 -0.059 0.000 1.055 194 V CA 2.424 64.719 62.300 -0.008 0.000 1.049 194 V CB -0.966 30.826 31.823 -0.052 0.000 0.662 194 V HN 0.496 nan 8.190 nan 0.000 0.455 195 T N -0.003 114.504 114.554 -0.079 0.000 2.812 195 T HA -0.039 3.854 4.350 -0.760 0.000 0.264 195 T C 1.823 176.481 174.700 -0.070 0.000 1.042 195 T CA 1.462 63.530 62.100 -0.053 0.000 1.140 195 T CB -0.193 68.650 68.868 -0.042 0.000 0.870 195 T HN 0.326 nan 8.240 nan 0.000 0.445 196 I N 0.808 121.310 120.570 -0.113 0.000 2.179 196 I HA -0.186 3.528 4.170 -0.760 0.000 0.242 196 I C 2.586 178.584 176.117 -0.199 0.000 1.088 196 I CA 1.151 62.356 61.300 -0.157 0.000 1.357 196 I CB -0.260 37.625 38.000 -0.191 0.000 1.051 196 I HN 0.089 nan 8.210 nan 0.000 0.409 197 K N 0.938 121.186 120.400 -0.252 0.000 2.097 197 K HA -0.088 3.776 4.320 -0.760 0.000 0.206 197 K C 2.166 178.704 176.600 -0.102 0.000 1.049 197 K CA 1.556 57.715 56.287 -0.213 0.000 0.933 197 K CB -0.493 31.856 32.500 -0.251 0.000 0.717 197 K HN 0.328 nan 8.250 nan 0.000 0.442 198 A N 1.626 124.410 122.820 -0.060 0.000 1.969 198 A HA -0.155 3.709 4.320 -0.760 0.000 0.218 198 A C 0.834 178.417 177.584 -0.002 0.000 1.169 198 A CA 0.744 52.775 52.037 -0.009 0.000 0.635 198 A CB -0.591 18.421 19.000 0.020 0.000 0.810 198 A HN 0.463 nan 8.150 nan 0.000 0.445 199 N N -0.417 118.263 118.700 -0.034 0.000 2.696 199 N HA -0.110 4.174 4.740 -0.760 0.000 0.271 199 N C -2.713 172.853 175.510 0.093 0.000 0.997 199 N CA 0.826 53.862 53.050 -0.022 0.000 0.801 199 N CB -0.712 37.684 38.487 -0.152 0.000 0.913 199 N HN 0.294 nan 8.380 nan 0.000 0.557 200 P HA 0.276 nan 4.420 nan 0.000 0.276 200 P C -2.518 174.902 177.300 0.200 0.000 1.230 200 P CA -1.161 62.025 63.100 0.143 0.000 0.776 200 P CB 0.306 32.081 31.700 0.125 0.000 0.888 201 P HA 0.070 nan 4.420 nan 0.000 0.268 201 P C -0.256 177.163 177.300 0.199 0.000 1.205 201 P CA 0.286 63.505 63.100 0.198 0.000 0.771 201 P CB 0.134 31.905 31.700 0.117 0.000 0.858 202 Q N -0.176 119.735 119.800 0.186 0.000 2.451 202 Q HA -0.217 3.666 4.340 -0.760 0.000 0.305 202 Q C 0.567 176.695 176.000 0.213 0.000 1.345 202 Q CA -0.151 55.768 55.803 0.193 0.000 0.854 202 Q CB -1.695 27.204 28.738 0.268 0.000 1.162 202 Q HN 0.381 nan 8.270 nan 0.000 0.440 203 L N -0.614 120.727 121.223 0.197 0.000 2.093 203 L HA -0.147 3.737 4.340 -0.760 0.000 0.208 203 L C 2.126 179.092 176.870 0.160 0.000 1.085 203 L CA 2.710 57.657 54.840 0.177 0.000 0.755 203 L CB -0.264 41.883 42.059 0.147 0.000 0.904 203 L HN 0.550 nan 8.230 nan 0.000 0.435 204 H N -1.309 117.802 119.070 0.068 0.000 2.326 204 H HA -0.085 4.015 4.556 -0.761 0.000 0.301 204 H C 2.179 177.519 175.328 0.020 0.000 1.081 204 H CA 1.979 58.048 56.048 0.037 0.000 1.334 204 H CB -0.043 29.728 29.762 0.014 0.000 1.385 204 H HN 0.375 nan 8.280 nan 0.000 0.504 205 S N 0.078 115.746 115.700 -0.054 0.000 2.383 205 S HA -0.130 3.884 4.470 -0.760 0.000 0.227 205 S C 1.947 176.478 174.600 -0.115 0.000 1.026 205 S CA 0.836 58.867 58.200 -0.281 0.000 0.981 205 S CB -0.183 62.621 63.200 -0.661 0.000 0.818 205 S HN 0.522 nan 8.310 nan 0.000 0.472 206 N N 1.678 120.477 118.700 0.164 0.000 2.069 206 N HA -0.036 4.248 4.740 -0.760 0.000 0.191 206 N C 1.701 177.448 175.510 0.394 0.000 1.031 206 N CA 1.093 54.405 53.050 0.438 0.000 0.852 206 N CB -0.424 38.298 38.487 0.392 0.000 1.018 206 N HN 0.360 nan 8.380 nan 0.000 0.423 207 L N 0.829 122.194 121.223 0.237 0.000 2.027 207 L HA -0.094 3.790 4.340 -0.760 0.000 0.206 207 L C 2.496 179.539 176.870 0.289 0.000 1.074 207 L CA 0.696 55.700 54.840 0.273 0.000 0.745 207 L CB -0.574 41.507 42.059 0.037 0.000 0.898 207 L HN 0.139 nan 8.230 nan 0.000 0.433 208 L N -1.029 120.229 121.223 0.058 0.000 2.012 208 L HA -0.305 3.579 4.340 -0.760 0.000 0.210 208 L C 2.739 179.703 176.870 0.157 0.000 1.073 208 L CA 1.698 56.553 54.840 0.025 0.000 0.748 208 L CB -0.555 41.413 42.059 -0.152 0.000 0.891 208 L HN 0.242 nan 8.230 nan 0.000 0.431 209 Y N 0.605 120.982 120.300 0.128 0.000 2.128 209 Y HA -0.281 3.811 4.550 -0.763 0.000 0.284 209 Y C 2.337 178.420 175.900 0.305 0.000 1.154 209 Y CA 1.701 59.988 58.100 0.311 0.000 1.149 209 Y CB -0.201 38.517 38.460 0.431 0.000 0.976 209 Y HN 0.052 nan 8.280 nan 0.000 0.505 210 I N 0.188 120.931 120.570 0.290 0.000 2.142 210 I HA -0.363 3.351 4.170 -0.760 0.000 0.240 210 I C 2.651 178.686 176.117 -0.137 0.000 1.078 210 I CA 1.893 63.227 61.300 0.056 0.000 1.343 210 I CB -0.659 37.422 38.000 0.135 0.000 1.046 210 I HN 0.300 nan 8.210 nan 0.000 0.405 211 Q N 1.105 120.890 119.800 -0.024 0.000 2.045 211 Q HA -0.273 3.611 4.340 -0.760 0.000 0.206 211 Q C 2.403 178.321 176.000 -0.136 0.000 0.991 211 Q CA 2.013 57.776 55.803 -0.066 0.000 0.851 211 Q CB 0.001 28.842 28.738 0.171 0.000 0.911 211 Q HN 0.397 nan 8.270 nan 0.000 0.418 212 R N -1.250 119.135 120.500 -0.191 0.000 2.070 212 R HA -0.136 3.748 4.340 -0.760 0.000 0.233 212 R C 1.748 177.738 176.300 -0.518 0.000 1.137 212 R CA 1.846 57.681 56.100 -0.442 0.000 0.945 212 R CB -0.161 29.699 30.300 -0.733 0.000 0.845 212 R HN 0.393 nan 8.270 nan 0.000 0.430 213 Y N -0.479 119.726 120.300 -0.159 0.000 2.449 213 Y HA 0.179 4.273 4.550 -0.760 0.000 0.254 213 Y C 0.649 176.543 175.900 -0.011 0.000 1.140 213 Y CA -0.752 57.262 58.100 -0.144 0.000 1.272 213 Y CB 0.420 38.657 38.460 -0.371 0.000 1.114 213 Y HN -0.132 nan 8.280 nan 0.000 0.525 214 R N 2.092 122.600 120.500 0.015 0.000 2.537 214 R HA 0.081 3.964 4.340 -0.760 0.000 0.280 214 R C -0.206 176.132 176.300 0.064 0.000 1.058 214 R CA -0.176 55.927 56.100 0.004 0.000 1.057 214 R CB 0.293 30.523 30.300 -0.117 0.000 0.973 214 R HN 0.085 nan 8.270 nan 0.000 0.438 215 R N 3.626 124.148 120.500 0.036 0.000 2.513 215 R HA -0.108 3.775 4.340 -0.760 0.000 0.333 215 R C 0.891 177.198 176.300 0.011 0.000 0.925 215 R CA 0.968 57.091 56.100 0.038 0.000 1.072 215 R CB 0.154 30.390 30.300 -0.106 0.000 0.914 215 R HN 0.846 nan 8.270 nan 0.000 0.408 216 E N 1.613 121.837 120.200 0.041 0.000 2.160 216 E HA -0.235 3.659 4.350 -0.760 0.000 0.195 216 E C 1.470 178.061 176.600 -0.014 0.000 0.991 216 E CA 1.674 58.072 56.400 -0.002 0.000 0.810 216 E CB -0.060 29.644 29.700 0.006 0.000 0.742 216 E HN 0.580 nan 8.360 nan 0.000 0.466 217 S N 0.402 116.098 115.700 -0.008 0.000 2.469 217 S HA -0.088 3.926 4.470 -0.760 0.000 0.238 217 S C 1.602 176.189 174.600 -0.023 0.000 0.998 217 S CA 0.694 58.885 58.200 -0.015 0.000 0.957 217 S CB -0.025 63.166 63.200 -0.016 0.000 0.764 217 S HN 0.121 nan 8.310 nan 0.000 0.514 218 K N 0.150 120.530 120.400 -0.033 0.000 2.348 218 K HA 0.334 4.198 4.320 -0.760 0.000 0.194 218 K C 0.306 176.881 176.600 -0.043 0.000 1.052 218 K CA -0.093 56.171 56.287 -0.038 0.000 1.004 218 K CB -0.545 31.924 32.500 -0.051 0.000 0.873 218 K HN 0.359 nan 8.250 nan 0.000 0.523 219 L N 3.040 124.226 121.223 -0.061 0.000 2.376 219 L HA 0.087 3.971 4.340 -0.760 0.000 0.250 219 L C -0.409 176.442 176.870 -0.031 0.000 1.335 219 L CA -0.284 54.506 54.840 -0.083 0.000 1.214 219 L CB -0.651 41.317 42.059 -0.152 0.000 1.395 219 L HN -0.082 nan 8.230 nan 0.000 0.424 220 V N 0.177 120.088 119.914 -0.005 0.000 3.232 220 V HA 1.020 4.683 4.120 -0.760 0.000 0.303 220 V C 0.491 176.602 176.094 0.029 0.000 1.311 220 V CA -0.271 62.036 62.300 0.012 0.000 1.061 220 V CB 0.928 32.752 31.823 0.001 0.000 1.085 220 V HN 0.732 nan 8.190 nan 0.000 0.447 221 G N 0.687 109.502 108.800 0.026 0.000 2.574 221 G HA2 -0.315 3.189 3.960 -0.760 0.000 0.286 221 G HA3 -0.315 3.189 3.960 -0.760 0.000 0.286 221 G C 0.753 175.681 174.900 0.047 0.000 1.212 221 G CA 1.214 46.327 45.100 0.022 0.000 0.979 221 G HN 1.417 nan 8.290 nan 0.000 0.557 222 E N 0.389 120.625 120.200 0.060 0.000 2.106 222 E HA 0.031 3.925 4.350 -0.760 0.000 0.192 222 E C 3.001 179.741 176.600 0.234 0.000 0.984 222 E CA 1.622 58.096 56.400 0.123 0.000 0.806 222 E CB -0.404 29.392 29.700 0.160 0.000 0.750 222 E HN 0.849 nan 8.360 nan 0.000 0.458 223 A N 1.393 124.321 122.820 0.180 0.000 1.884 223 A HA -0.240 3.624 4.320 -0.760 0.000 0.219 223 A C 2.394 180.097 177.584 0.199 0.000 1.197 223 A CA 2.267 54.412 52.037 0.180 0.000 0.637 223 A CB -0.915 18.136 19.000 0.085 0.000 0.827 223 A HN 0.403 nan 8.150 nan 0.000 0.450 224 A N -2.248 120.656 122.820 0.140 0.000 2.015 224 A HA -0.004 3.859 4.320 -0.760 0.000 0.219 224 A C 2.091 179.775 177.584 0.166 0.000 1.163 224 A CA 1.553 53.684 52.037 0.157 0.000 0.646 224 A CB -0.676 18.380 19.000 0.093 0.000 0.806 224 A HN 0.740 nan 8.150 nan 0.000 0.448 225 Y N -0.520 119.757 120.300 -0.039 0.000 2.163 225 Y HA -0.182 4.349 4.550 -0.031 0.000 0.288 225 Y C 1.849 177.596 175.900 -0.255 0.000 1.136 225 Y CA 1.891 59.858 58.100 -0.221 0.000 1.147 225 Y CB -0.478 37.703 38.460 -0.466 0.000 0.987 225 Y HN 0.290 nan 8.280 nan 0.000 0.509 226 F N -1.641 118.353 119.950 0.075 0.000 2.259 226 F HA -0.137 3.986 4.527 -0.675 0.000 0.298 226 F C 2.142 177.974 175.800 0.053 0.000 1.088 226 F CA 0.993 58.995 58.000 0.004 0.000 1.358 226 F CB -0.654 38.399 39.000 0.089 0.000 1.040 226 F HN 0.111 nan 8.300 nan 0.000 0.505 227 F N 1.211 121.229 119.950 0.113 0.000 2.102 227 F HA -0.233 3.842 4.527 -0.752 0.000 0.298 227 F C 2.431 178.236 175.800 0.008 0.000 1.105 227 F CA 1.993 60.035 58.000 0.070 0.000 1.239 227 F CB -0.941 38.097 39.000 0.063 0.000 0.991 227 F HN -0.192 nan 8.300 nan 0.000 0.474 228 T N 0.543 115.069 114.554 -0.047 0.000 2.788 228 T HA -0.193 3.700 4.350 -0.760 0.000 0.268 228 T C 1.856 176.424 174.700 -0.220 0.000 1.044 228 T CA 1.455 63.461 62.100 -0.156 0.000 1.139 228 T CB -0.444 68.356 68.868 -0.115 0.000 0.867 228 T HN 0.361 nan 8.240 nan 0.000 0.454 229 N N 0.929 119.480 118.700 -0.248 0.000 2.043 229 N HA -0.056 4.227 4.740 -0.760 0.000 0.193 229 N C 1.961 177.420 175.510 -0.085 0.000 1.037 229 N CA 1.218 54.188 53.050 -0.133 0.000 0.851 229 N CB -0.266 38.266 38.487 0.075 0.000 1.027 229 N HN 0.336 nan 8.380 nan 0.000 0.422 230 I N 1.373 121.887 120.570 -0.093 0.000 2.394 230 I HA -0.190 3.523 4.170 -0.760 0.000 0.251 230 I C 2.034 178.039 176.117 -0.186 0.000 1.136 230 I CA 0.663 61.891 61.300 -0.121 0.000 1.425 230 I CB 0.098 38.051 38.000 -0.079 0.000 1.079 230 I HN 0.094 nan 8.210 nan 0.000 0.425 231 L N 0.069 121.107 121.223 -0.309 0.000 2.093 231 L HA -0.194 3.690 4.340 -0.760 0.000 0.208 231 L C 2.727 179.532 176.870 -0.108 0.000 1.085 231 L CA 1.596 56.287 54.840 -0.247 0.000 0.755 231 L CB -0.627 41.243 42.059 -0.314 0.000 0.904 231 L HN 0.384 nan 8.230 nan 0.000 0.435 232 S N -0.266 115.376 115.700 -0.096 0.000 2.395 232 S HA -0.055 3.959 4.470 -0.760 0.000 0.225 232 S C 2.193 176.798 174.600 0.008 0.000 1.027 232 S CA 0.565 58.744 58.200 -0.035 0.000 0.965 232 S CB -0.300 62.870 63.200 -0.049 0.000 0.812 232 S HN 0.305 nan 8.310 nan 0.000 0.482 233 A N 2.250 125.051 122.820 -0.031 0.000 1.873 233 A HA -0.191 3.673 4.320 -0.760 0.000 0.218 233 A C 2.217 179.838 177.584 0.061 0.000 1.193 233 A CA 1.860 53.895 52.037 -0.004 0.000 0.629 233 A CB -1.142 17.817 19.000 -0.068 0.000 0.826 233 A HN 0.719 nan 8.150 nan 0.000 0.447 234 E N -0.358 119.856 120.200 0.023 0.000 2.070 234 E HA -0.235 3.659 4.350 -0.760 0.000 0.197 234 E C 2.233 178.871 176.600 0.063 0.000 1.004 234 E CA 1.599 58.027 56.400 0.046 0.000 0.805 234 E CB -0.208 29.513 29.700 0.035 0.000 0.744 234 E HN 0.580 nan 8.360 nan 0.000 0.451 235 S N -0.573 115.162 115.700 0.059 0.000 2.356 235 S HA -0.180 3.834 4.470 -0.760 0.000 0.223 235 S C 1.767 176.399 174.600 0.054 0.000 1.032 235 S CA 1.211 59.441 58.200 0.050 0.000 1.005 235 S CB -0.581 62.644 63.200 0.041 0.000 0.867 235 S HN 0.471 nan 8.310 nan 0.000 0.449 236 F N 1.907 121.840 119.950 -0.029 0.000 2.091 236 F HA -0.082 3.991 4.527 -0.757 0.000 0.299 236 F C 1.877 177.663 175.800 -0.022 0.000 1.103 236 F CA 1.866 59.849 58.000 -0.029 0.000 1.228 236 F CB -0.390 38.587 39.000 -0.037 0.000 0.984 236 F HN 0.244 nan 8.300 nan 0.000 0.477 237 I N -0.568 120.080 120.570 0.130 0.000 2.252 237 I HA -0.309 3.405 4.170 -0.760 0.000 0.245 237 I C 2.418 178.506 176.117 -0.049 0.000 1.102 237 I CA 1.390 62.725 61.300 0.058 0.000 1.385 237 I CB -0.736 37.325 38.000 0.102 0.000 1.064 237 I HN 0.058 nan 8.210 nan 0.000 0.414 238 S N 1.023 116.703 115.700 -0.033 0.000 2.387 238 S HA -0.164 3.849 4.470 -0.760 0.000 0.230 238 S C 1.424 175.973 174.600 -0.085 0.000 1.035 238 S CA 1.412 59.586 58.200 -0.043 0.000 1.014 238 S CB -0.326 62.855 63.200 -0.031 0.000 0.836 238 S HN 0.463 nan 8.310 nan 0.000 0.466 239 N N 0.632 119.238 118.700 -0.156 0.000 2.235 239 N HA 0.291 4.575 4.740 -0.760 0.000 0.209 239 N C -0.233 175.097 175.510 -0.299 0.000 1.122 239 N CA 0.006 52.936 53.050 -0.199 0.000 0.845 239 N CB 0.086 38.455 38.487 -0.196 0.000 1.004 239 N HN 0.397 nan 8.380 nan 0.000 0.499 240 I N 2.697 123.086 120.570 -0.301 0.000 2.662 240 I HA -0.110 3.603 4.170 -0.760 0.000 0.285 240 I C 0.219 176.214 176.117 -0.203 0.000 1.161 240 I CA 0.420 61.542 61.300 -0.296 0.000 1.415 240 I CB 0.236 38.167 38.000 -0.114 0.000 1.385 240 I HN 0.122 nan 8.210 nan 0.000 0.552 241 D N 5.293 125.461 120.400 -0.387 0.000 2.714 241 D HA 0.420 4.603 4.640 -0.760 0.000 0.278 241 D C 0.576 176.249 176.300 -1.046 0.000 1.102 241 D CA -0.527 53.035 54.000 -0.730 0.000 1.108 241 D CB 0.994 41.533 40.800 -0.435 0.000 1.444 241 D HN 0.343 nan 8.370 nan 0.000 0.568 242 A N 0.288 122.290 122.820 -1.363 0.000 1.873 242 A HA -0.268 3.596 4.320 -0.760 0.000 0.218 242 A C 1.967 179.403 177.584 -0.246 0.000 1.193 242 A CA 2.957 54.575 52.037 -0.698 0.000 0.629 242 A CB -0.983 17.818 19.000 -0.331 0.000 0.826 242 A HN 0.705 nan 8.150 nan 0.000 0.447 243 K N 0.337 120.606 120.400 -0.218 0.000 2.147 243 K HA -0.130 3.733 4.320 -0.760 0.000 0.205 243 K C 2.021 178.582 176.600 -0.065 0.000 1.049 243 K CA 1.984 58.209 56.287 -0.104 0.000 0.936 243 K CB -0.251 32.192 32.500 -0.096 0.000 0.722 243 K HN 0.573 nan 8.250 nan 0.000 0.446 244 S N 0.618 116.245 115.700 -0.122 0.000 2.461 244 S HA -0.050 3.964 4.470 -0.760 0.000 0.228 244 S C 1.590 176.264 174.600 0.123 0.000 1.005 244 S CA 0.517 58.683 58.200 -0.057 0.000 0.942 244 S CB -0.542 62.490 63.200 -0.281 0.000 0.776 244 S HN 0.521 nan 8.310 nan 0.000 0.514 245 I N -1.775 118.856 120.570 0.101 0.000 3.856 245 I HA 0.457 4.170 4.170 -0.760 0.000 0.333 245 I C -0.145 176.072 176.117 0.166 0.000 1.525 245 I CA -0.674 60.750 61.300 0.206 0.000 1.173 245 I CB -0.409 37.752 38.000 0.268 0.000 1.175 245 I HN -0.028 nan 8.210 nan 0.000 0.424 246 S N 1.778 117.543 115.700 0.109 0.000 3.405 246 S HA -0.118 3.895 4.470 -0.760 0.000 0.373 246 S C -0.155 174.514 174.600 0.113 0.000 0.939 246 S CA 0.661 58.914 58.200 0.090 0.000 1.295 246 S CB -1.370 61.880 63.200 0.083 0.000 0.919 246 S HN 0.536 nan 8.310 nan 0.000 0.535 247 L N 1.318 122.615 121.223 0.122 0.000 2.333 247 L HA 0.521 4.405 4.340 -0.760 0.000 0.263 247 L C 0.055 176.985 176.870 0.100 0.000 1.014 247 L CA -1.305 53.624 54.840 0.149 0.000 0.820 247 L CB 1.174 43.396 42.059 0.272 0.000 1.352 247 L HN 0.179 nan 8.230 nan 0.000 0.421 248 D N 0.838 121.291 120.400 0.087 0.000 2.399 248 D HA 0.007 4.191 4.640 -0.760 0.000 0.241 248 D C 0.594 176.943 176.300 0.081 0.000 1.133 248 D CA -0.175 53.861 54.000 0.060 0.000 0.890 248 D CB 1.132 41.958 40.800 0.044 0.000 1.201 248 D HN 0.545 nan 8.370 nan 0.000 0.432 249 E N 0.618 120.848 120.200 0.050 0.000 2.118 249 E HA -0.195 3.699 4.350 -0.760 0.000 0.195 249 E C 1.859 178.517 176.600 0.096 0.000 0.992 249 E CA 1.309 57.746 56.400 0.063 0.000 0.804 249 E CB 0.005 29.717 29.700 0.020 0.000 0.741 249 E HN 0.579 nan 8.360 nan 0.000 0.458 250 A N 1.266 124.119 122.820 0.055 0.000 1.930 250 A HA -0.223 3.640 4.320 -0.760 0.000 0.217 250 A C 2.030 179.626 177.584 0.020 0.000 1.175 250 A CA 1.556 53.613 52.037 0.033 0.000 0.627 250 A CB -0.367 18.642 19.000 0.015 0.000 0.815 250 A HN 0.254 nan 8.150 nan 0.000 0.443 251 E N -1.265 118.954 120.200 0.032 0.000 2.106 251 E HA -0.182 3.711 4.350 -0.760 0.000 0.192 251 E C 1.673 178.247 176.600 -0.043 0.000 0.984 251 E CA 1.247 57.644 56.400 -0.005 0.000 0.806 251 E CB -0.298 29.415 29.700 0.021 0.000 0.750 251 E HN 0.575 nan 8.360 nan 0.000 0.458 252 F N 1.476 121.370 119.950 -0.093 0.000 2.075 252 F HA -0.125 3.945 4.527 -0.762 0.000 0.297 252 F C 2.230 177.925 175.800 -0.175 0.000 1.113 252 F CA 1.867 59.798 58.000 -0.115 0.000 1.218 252 F CB -0.189 38.806 39.000 -0.008 0.000 0.984 252 F HN 0.016 nan 8.300 nan 0.000 0.472 253 E N 0.710 120.932 120.200 0.037 0.000 2.153 253 E HA -0.204 3.690 4.350 -0.760 0.000 0.194 253 E C 2.130 178.623 176.600 -0.178 0.000 0.988 253 E CA 1.071 57.441 56.400 -0.049 0.000 0.811 253 E CB -0.322 29.414 29.700 0.061 0.000 0.746 253 E HN 0.229 nan 8.360 nan 0.000 0.466 254 K N 0.394 120.687 120.400 -0.179 0.000 2.062 254 K HA -0.077 3.787 4.320 -0.760 0.000 0.205 254 K C 1.481 177.902 176.600 -0.299 0.000 1.051 254 K CA 0.943 57.120 56.287 -0.183 0.000 0.941 254 K CB -0.184 32.242 32.500 -0.123 0.000 0.719 254 K HN 0.101 nan 8.250 nan 0.000 0.440 255 N N 0.974 119.370 118.700 -0.507 0.000 2.149 255 N HA -0.147 4.137 4.740 -0.760 0.000 0.188 255 N C 1.822 176.874 175.510 -0.763 0.000 1.019 255 N CA 1.258 53.803 53.050 -0.841 0.000 0.857 255 N CB -0.176 37.271 38.487 -1.734 0.000 0.997 255 N HN 0.231 nan 8.380 nan 0.000 0.426 256 M N 1.024 120.215 119.600 -0.681 0.000 2.117 256 M HA -0.066 3.958 4.480 -0.760 0.000 0.262 256 M C 1.778 177.976 176.300 -0.169 0.000 1.065 256 M CA 1.146 56.247 55.300 -0.332 0.000 1.114 256 M CB -0.913 31.490 32.600 -0.328 0.000 1.361 256 M HN 0.063 nan 8.290 nan 0.000 0.408 257 E N 0.500 120.599 120.200 -0.168 0.000 2.038 257 E HA -0.116 3.778 4.350 -0.760 0.000 0.195 257 E C 2.160 178.713 176.600 -0.079 0.000 1.000 257 E CA 1.495 57.836 56.400 -0.098 0.000 0.803 257 E CB -0.410 29.238 29.700 -0.087 0.000 0.750 257 E HN 0.422 nan 8.360 nan 0.000 0.448 258 S N 0.926 116.564 115.700 -0.103 0.000 2.399 258 S HA -0.100 3.914 4.470 -0.760 0.000 0.231 258 S C 2.031 176.609 174.600 -0.037 0.000 1.022 258 S CA 0.914 59.072 58.200 -0.069 0.000 0.983 258 S CB -0.139 63.011 63.200 -0.083 0.000 0.803 258 S HN 0.395 nan 8.310 nan 0.000 0.480 259 A N 2.174 124.975 122.820 -0.032 0.000 1.877 259 A HA -0.100 3.764 4.320 -0.760 0.000 0.216 259 A C 2.157 179.743 177.584 0.004 0.000 1.186 259 A CA 1.272 53.321 52.037 0.019 0.000 0.620 259 A CB -0.473 18.577 19.000 0.084 0.000 0.822 259 A HN 0.409 nan 8.150 nan 0.000 0.443 260 R N -0.517 119.978 120.500 -0.009 0.000 2.120 260 R HA -0.074 3.810 4.340 -0.760 0.000 0.234 260 R C 2.326 178.626 176.300 -0.001 0.000 1.123 260 R CA 1.158 57.257 56.100 -0.003 0.000 0.975 260 R CB -0.399 29.896 30.300 -0.008 0.000 0.866 260 R HN 0.522 nan 8.270 nan 0.000 0.446 261 A N 1.140 123.955 122.820 -0.008 0.000 1.968 261 A HA -0.040 3.824 4.320 -0.760 0.000 0.217 261 A C 1.020 178.604 177.584 0.001 0.000 1.169 261 A CA 0.514 52.548 52.037 -0.005 0.000 0.638 261 A CB -0.105 18.889 19.000 -0.012 0.000 0.812 261 A HN 0.141 nan 8.150 nan 0.000 0.446 262 R N 0.000 120.501 120.500 0.002 0.000 2.786 262 R HA 0.000 3.884 4.340 -0.760 0.000 0.208 262 R CA 0.000 56.104 56.100 0.006 0.000 0.921 262 R CB 0.000 30.305 30.300 0.008 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535