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 2efc_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 0.000 176.324 176.300 0.040 0.000 1.140 17 M CA 0.000 55.347 55.300 0.078 0.000 0.988 17 M CB 0.000 32.615 32.600 0.026 0.000 1.302 18 R N 1.114 121.622 120.500 0.013 0.000 2.299 18 R HA 0.165 4.057 4.340 -0.746 0.000 0.197 18 R C 0.440 176.747 176.300 0.010 0.000 0.971 18 R CA 0.360 56.466 56.100 0.010 0.000 1.030 18 R CB 0.266 30.567 30.300 0.000 0.000 0.932 18 R HN 0.098 nan 8.270 nan 0.000 0.477 19 K N 1.687 122.093 120.400 0.009 0.000 2.350 19 K HA 0.061 3.934 4.320 -0.746 0.000 0.279 19 K C -1.686 174.920 176.600 0.009 0.000 1.027 19 K CA -1.478 54.807 56.287 -0.003 0.000 0.969 19 K CB 0.812 33.296 32.500 -0.026 0.000 0.954 19 K HN -0.098 nan 8.250 nan 0.000 0.474 20 P HA -0.152 nan 4.420 nan 0.000 0.221 20 P C 0.944 178.250 177.300 0.009 0.000 1.145 20 P CA 1.128 64.234 63.100 0.010 0.000 0.795 20 P CB 0.230 31.932 31.700 0.004 0.000 0.775 21 S N 0.374 116.072 115.700 -0.002 0.000 2.406 21 S HA 0.026 4.048 4.470 -0.746 0.000 0.228 21 S C 2.153 176.743 174.600 -0.017 0.000 1.020 21 S CA 0.805 58.998 58.200 -0.012 0.000 0.965 21 S CB -1.229 61.953 63.200 -0.030 0.000 0.798 21 S HN 0.154 nan 8.310 nan 0.000 0.488 22 A N 1.692 124.524 122.820 0.020 0.000 2.239 22 A HA 0.430 4.302 4.320 -0.746 0.000 0.209 22 A C 2.124 179.770 177.584 0.103 0.000 1.171 22 A CA 0.779 52.859 52.037 0.073 0.000 0.768 22 A CB -1.509 17.594 19.000 0.171 0.000 0.790 22 A HN 0.581 nan 8.150 nan 0.000 0.478 23 G N 0.584 109.423 108.800 0.066 0.000 2.649 23 G HA2 -0.369 3.143 3.960 -0.746 0.000 0.220 23 G HA3 -0.369 3.143 3.960 -0.746 0.000 0.220 23 G C 1.171 176.141 174.900 0.117 0.000 1.189 23 G CA 1.354 46.502 45.100 0.080 0.000 0.777 23 G HN 0.524 nan 8.290 nan 0.000 0.602 24 D N -0.495 119.973 120.400 0.112 0.000 2.277 24 D HA 0.043 4.236 4.640 -0.746 0.000 0.208 24 D C 2.177 178.655 176.300 0.296 0.000 0.962 24 D CA 0.073 54.167 54.000 0.158 0.000 0.865 24 D CB -0.160 40.710 40.800 0.117 0.000 0.939 24 D HN 0.459 nan 8.370 nan 0.000 0.510 25 F N 0.708 120.708 119.950 0.084 0.000 2.146 25 F HA -0.189 3.891 4.527 -0.745 0.000 0.298 25 F C 2.439 178.301 175.800 0.105 0.000 1.096 25 F CA 0.288 58.335 58.000 0.079 0.000 1.275 25 F CB 0.205 39.256 39.000 0.084 0.000 1.008 25 F HN -0.174 nan 8.300 nan 0.000 0.480 26 V N 0.320 120.408 119.914 0.290 0.000 2.307 26 V HA -0.309 3.364 4.120 -0.746 0.000 0.245 26 V C 1.989 178.195 176.094 0.186 0.000 1.045 26 V CA 1.849 64.261 62.300 0.187 0.000 1.024 26 V CB -0.519 31.382 31.823 0.129 0.000 0.651 26 V HN 0.262 nan 8.190 nan 0.000 0.449 27 K N -0.123 120.384 120.400 0.178 0.000 2.147 27 K HA -0.151 3.721 4.320 -0.746 0.000 0.205 27 K C 2.450 179.159 176.600 0.181 0.000 1.049 27 K CA 1.534 57.916 56.287 0.159 0.000 0.936 27 K CB -0.318 32.263 32.500 0.134 0.000 0.722 27 K HN 0.399 nan 8.250 nan 0.000 0.446 28 S N 0.893 116.722 115.700 0.215 0.000 2.371 28 S HA -0.053 3.970 4.470 -0.746 0.000 0.224 28 S C 1.886 176.668 174.600 0.304 0.000 1.029 28 S CA 0.812 59.153 58.200 0.235 0.000 0.978 28 S CB -0.093 63.235 63.200 0.213 0.000 0.833 28 S HN 0.185 nan 8.310 nan 0.000 0.466 29 I N 0.981 121.741 120.570 0.317 0.000 2.286 29 I HA -0.088 3.635 4.170 -0.746 0.000 0.245 29 I C 2.563 178.855 176.117 0.292 0.000 1.104 29 I CA 0.998 62.544 61.300 0.410 0.000 1.397 29 I CB -0.223 38.020 38.000 0.405 0.000 1.072 29 I HN 0.198 nan 8.210 nan 0.000 0.417 30 K N 0.662 121.209 120.400 0.246 0.000 2.097 30 K HA -0.141 3.732 4.320 -0.746 0.000 0.206 30 K C 2.305 178.980 176.600 0.125 0.000 1.049 30 K CA 1.837 58.236 56.287 0.186 0.000 0.933 30 K CB -0.200 32.400 32.500 0.167 0.000 0.717 30 K HN 0.390 nan 8.250 nan 0.000 0.442 31 S N 0.318 116.101 115.700 0.137 0.000 2.461 31 S HA -0.106 3.916 4.470 -0.746 0.000 0.228 31 S C 1.819 176.471 174.600 0.086 0.000 1.005 31 S CA 0.301 58.562 58.200 0.102 0.000 0.942 31 S CB -0.358 62.910 63.200 0.114 0.000 0.776 31 S HN 0.299 nan 8.310 nan 0.000 0.514 32 F N 2.754 122.655 119.950 -0.081 0.000 2.113 32 F HA 0.077 4.156 4.527 -0.747 0.000 0.297 32 F C 1.860 177.553 175.800 -0.178 0.000 1.103 32 F CA 0.939 58.788 58.000 -0.252 0.000 1.248 32 F CB -0.316 38.180 39.000 -0.841 0.000 0.999 32 F HN 0.097 nan 8.300 nan 0.000 0.475 33 I N 0.241 120.711 120.570 -0.167 0.000 2.208 33 I HA -0.235 3.488 4.170 -0.746 0.000 0.245 33 I C 2.399 178.433 176.117 -0.138 0.000 1.097 33 I CA 1.254 62.434 61.300 -0.201 0.000 1.363 33 I CB -1.746 36.220 38.000 -0.057 0.000 1.051 33 I HN 0.072 nan 8.210 nan 0.000 0.413 34 V N -0.175 119.696 119.914 -0.072 0.000 2.488 34 V HA -0.074 3.598 4.120 -0.746 0.000 0.246 34 V C 2.225 178.282 176.094 -0.062 0.000 1.046 34 V CA 1.283 63.557 62.300 -0.043 0.000 1.053 34 V CB -0.685 31.133 31.823 -0.008 0.000 0.679 34 V HN 0.309 nan 8.190 nan 0.000 0.458 35 S N -0.485 115.163 115.700 -0.088 0.000 2.607 35 S HA 0.079 4.101 4.470 -0.746 0.000 0.224 35 S C 1.444 175.946 174.600 -0.163 0.000 0.969 35 S CA 0.593 58.734 58.200 -0.098 0.000 0.927 35 S CB -0.389 62.778 63.200 -0.056 0.000 0.772 35 S HN 0.585 nan 8.310 nan 0.000 0.533 36 F N 2.103 121.812 119.950 -0.400 0.000 2.569 36 F HA -0.021 4.058 4.527 -0.747 0.000 0.295 36 F C 2.407 178.064 175.800 -0.238 0.000 1.115 36 F CA 0.870 58.613 58.000 -0.428 0.000 1.450 36 F CB 0.040 38.665 39.000 -0.624 0.000 1.107 36 F HN 0.269 nan 8.300 nan 0.000 0.563 37 S N -0.785 114.870 115.700 -0.075 0.000 2.436 37 S HA -0.133 3.889 4.470 -0.746 0.000 0.228 37 S C 1.493 176.027 174.600 -0.111 0.000 1.014 37 S CA 1.066 59.221 58.200 -0.074 0.000 0.950 37 S CB -0.943 62.235 63.200 -0.037 0.000 0.784 37 S HN 0.504 nan 8.310 nan 0.000 0.504 38 N N 2.152 120.778 118.700 -0.123 0.000 2.289 38 N HA 0.001 4.294 4.740 -0.746 0.000 0.184 38 N C -0.015 175.422 175.510 -0.123 0.000 1.016 38 N CA 0.683 53.671 53.050 -0.104 0.000 0.872 38 N CB -0.156 38.277 38.487 -0.090 0.000 0.973 38 N HN 0.524 nan 8.380 nan 0.000 0.433 39 N N 0.927 119.515 118.700 -0.186 0.000 2.487 39 N HA 0.309 4.601 4.740 -0.746 0.000 0.292 39 N C -0.680 174.725 175.510 -0.175 0.000 1.108 39 N CA -0.319 52.619 53.050 -0.186 0.000 0.956 39 N CB 1.494 39.830 38.487 -0.250 0.000 1.176 39 N HN 0.007 nan 8.380 nan 0.000 0.484 40 A N 2.368 125.112 122.820 -0.126 0.000 2.520 40 A HA 0.222 4.095 4.320 -0.746 0.000 0.245 40 A C -1.982 175.534 177.584 -0.114 0.000 1.072 40 A CA -0.824 51.154 52.037 -0.099 0.000 0.761 40 A CB -0.553 18.405 19.000 -0.069 0.000 1.004 40 A HN 0.427 nan 8.150 nan 0.000 0.499 41 P HA 0.119 nan 4.420 nan 0.000 0.256 41 P C -0.922 176.348 177.300 -0.050 0.000 1.173 41 P CA 0.924 63.982 63.100 -0.070 0.000 0.768 41 P CB 0.252 31.933 31.700 -0.031 0.000 0.758 42 D N 3.940 124.310 120.400 -0.049 0.000 2.763 42 D HA 0.253 4.446 4.640 -0.746 0.000 0.235 42 D C -2.066 174.247 176.300 0.022 0.000 1.334 42 D CA -2.039 51.950 54.000 -0.019 0.000 0.950 42 D CB 1.353 42.130 40.800 -0.038 0.000 1.433 42 D HN -0.019 nan 8.370 nan 0.000 0.580 43 P HA -0.127 nan 4.420 nan 0.000 0.214 43 P C 0.762 178.093 177.300 0.051 0.000 1.163 43 P CA 1.111 64.264 63.100 0.089 0.000 0.883 43 P CB 0.361 32.098 31.700 0.061 0.000 0.788 44 E N -0.528 119.681 120.200 0.014 0.000 2.106 44 E HA -0.141 3.762 4.350 -0.746 0.000 0.192 44 E C 1.909 178.509 176.600 -0.001 0.000 0.984 44 E CA 1.201 57.596 56.400 -0.008 0.000 0.806 44 E CB -0.434 29.261 29.700 -0.008 0.000 0.750 44 E HN 0.221 nan 8.360 nan 0.000 0.458 45 K N 0.300 120.702 120.400 0.003 0.000 2.031 45 K HA -0.109 3.763 4.320 -0.746 0.000 0.205 45 K C 1.646 178.268 176.600 0.037 0.000 1.049 45 K CA 1.355 57.641 56.287 -0.002 0.000 0.939 45 K CB -0.019 32.457 32.500 -0.040 0.000 0.717 45 K HN 0.049 nan 8.250 nan 0.000 0.438 46 D N 0.476 120.920 120.400 0.072 0.000 2.123 46 D HA -0.187 4.006 4.640 -0.746 0.000 0.196 46 D C 2.149 178.710 176.300 0.435 0.000 0.992 46 D CA 1.463 55.621 54.000 0.263 0.000 0.833 46 D CB -0.495 40.534 40.800 0.381 0.000 0.954 46 D HN 0.408 nan 8.370 nan 0.000 0.455 47 C N 0.586 120.006 119.300 0.200 0.000 2.450 47 C HA 0.342 4.355 4.460 -0.746 0.000 0.279 47 C C 2.775 177.764 174.990 -0.003 0.000 1.335 47 C CA 0.447 59.438 59.018 -0.045 0.000 1.749 47 C CB -0.850 26.557 27.740 -0.554 0.000 1.963 47 C HN 0.209 nan 8.230 nan 0.000 0.501 48 A N 1.455 124.291 122.820 0.027 0.000 1.883 48 A HA -0.113 3.759 4.320 -0.746 0.000 0.217 48 A C 2.395 180.035 177.584 0.094 0.000 1.186 48 A CA 2.231 54.290 52.037 0.036 0.000 0.624 48 A CB -0.782 18.234 19.000 0.028 0.000 0.822 48 A HN 0.668 nan 8.150 nan 0.000 0.444 49 M N -0.717 118.996 119.600 0.188 0.000 2.117 49 M HA -0.148 3.884 4.480 -0.746 0.000 0.262 49 M C 2.119 178.621 176.300 0.336 0.000 1.065 49 M CA 1.478 56.970 55.300 0.319 0.000 1.114 49 M CB -0.425 32.455 32.600 0.466 0.000 1.361 49 M HN 0.300 nan 8.290 nan 0.000 0.408 50 V N -0.031 120.046 119.914 0.273 0.000 2.307 50 V HA -0.239 3.433 4.120 -0.746 0.000 0.245 50 V C 2.433 178.277 176.094 -0.417 0.000 1.045 50 V CA 1.501 63.746 62.300 -0.091 0.000 1.024 50 V CB -0.795 30.971 31.823 -0.095 0.000 0.651 50 V HN 0.465 nan 8.190 nan 0.000 0.449 51 Q N 0.008 119.697 119.800 -0.184 0.000 2.050 51 Q HA -0.246 3.646 4.340 -0.746 0.000 0.202 51 Q C 2.264 178.243 176.000 -0.035 0.000 0.980 51 Q CA 1.877 57.627 55.803 -0.087 0.000 0.840 51 Q CB -0.394 28.337 28.738 -0.011 0.000 0.898 51 Q HN 0.784 nan 8.270 nan 0.000 0.424 52 E N 0.031 120.223 120.200 -0.013 0.000 2.070 52 E HA -0.218 3.685 4.350 -0.746 0.000 0.197 52 E C 1.821 178.394 176.600 -0.045 0.000 1.004 52 E CA 1.046 57.444 56.400 -0.003 0.000 0.805 52 E CB -0.195 29.531 29.700 0.042 0.000 0.744 52 E HN 0.244 nan 8.360 nan 0.000 0.451 53 F N 0.301 120.084 119.950 -0.278 0.000 2.134 53 F HA -0.154 3.924 4.527 -0.747 0.000 0.299 53 F C 1.785 177.428 175.800 -0.261 0.000 1.097 53 F CA 1.541 59.259 58.000 -0.470 0.000 1.264 53 F CB -0.412 37.898 39.000 -1.151 0.000 1.001 53 F HN 0.053 nan 8.300 nan 0.000 0.479 54 F N -0.633 119.158 119.950 -0.265 0.000 2.102 54 F HA -0.245 3.833 4.527 -0.749 0.000 0.298 54 F C 2.663 178.277 175.800 -0.310 0.000 1.105 54 F CA 0.864 58.693 58.000 -0.285 0.000 1.239 54 F CB -0.775 38.167 39.000 -0.096 0.000 0.991 54 F HN -0.130 nan 8.300 nan 0.000 0.474 55 S N 0.159 115.850 115.700 -0.016 0.000 2.359 55 S HA -0.271 3.752 4.470 -0.746 0.000 0.224 55 S C 1.903 176.392 174.600 -0.185 0.000 1.035 55 S CA 1.748 59.901 58.200 -0.080 0.000 1.018 55 S CB -0.383 62.788 63.200 -0.047 0.000 0.876 55 S HN 0.327 nan 8.310 nan 0.000 0.448 56 K N 0.525 120.774 120.400 -0.252 0.000 2.025 56 K HA -0.044 3.829 4.320 -0.746 0.000 0.207 56 K C 2.067 178.366 176.600 -0.502 0.000 1.049 56 K CA 1.298 57.397 56.287 -0.314 0.000 0.933 56 K CB -0.183 32.153 32.500 -0.274 0.000 0.714 56 K HN 0.176 nan 8.250 nan 0.000 0.438 57 M N 1.193 120.334 119.600 -0.766 0.000 2.229 57 M HA -0.099 3.933 4.480 -0.746 0.000 0.264 57 M C 2.027 177.638 176.300 -1.149 0.000 1.063 57 M CA 1.488 56.114 55.300 -1.123 0.000 1.114 57 M CB -0.794 31.014 32.600 -1.319 0.000 1.387 57 M HN 0.336 nan 8.290 nan 0.000 0.420 58 E N 0.536 120.372 120.200 -0.607 0.000 2.023 58 E HA -0.170 3.732 4.350 -0.746 0.000 0.196 58 E C 2.030 178.480 176.600 -0.249 0.000 1.003 58 E CA 1.732 57.956 56.400 -0.293 0.000 0.809 58 E CB -0.035 29.581 29.700 -0.140 0.000 0.755 58 E HN 0.407 nan 8.360 nan 0.000 0.449 59 A N 0.928 123.611 122.820 -0.229 0.000 1.927 59 A HA -0.239 3.633 4.320 -0.746 0.000 0.220 59 A C 2.363 179.852 177.584 -0.158 0.000 1.185 59 A CA 2.299 54.244 52.037 -0.153 0.000 0.639 59 A CB -0.965 17.954 19.000 -0.134 0.000 0.820 59 A HN 0.448 nan 8.150 nan 0.000 0.451 60 A N -1.778 120.858 122.820 -0.307 0.000 2.066 60 A HA 0.193 4.065 4.320 -0.746 0.000 0.218 60 A C 1.925 179.446 177.584 -0.104 0.000 1.157 60 A CA 0.891 52.808 52.037 -0.201 0.000 0.670 60 A CB -0.609 18.195 19.000 -0.327 0.000 0.804 60 A HN 0.547 nan 8.150 nan 0.000 0.453 61 F N -0.761 119.032 119.950 -0.261 0.000 2.128 61 F HA -0.048 4.031 4.527 -0.747 0.000 0.295 61 F C 2.615 178.351 175.800 -0.107 0.000 1.100 61 F CA 1.236 58.978 58.000 -0.430 0.000 1.260 61 F CB -0.099 38.586 39.000 -0.525 0.000 1.009 61 F HN 0.126 nan 8.300 nan 0.000 0.476 62 R N 0.769 121.357 120.500 0.147 0.000 2.073 62 R HA -0.054 3.839 4.340 -0.746 0.000 0.229 62 R C 2.164 178.552 176.300 0.147 0.000 1.120 62 R CA 1.102 57.295 56.100 0.155 0.000 0.967 62 R CB -0.356 30.001 30.300 0.094 0.000 0.862 62 R HN 0.235 nan 8.270 nan 0.000 0.436 63 A N 0.358 123.237 122.820 0.099 0.000 2.168 63 A HA -0.078 3.794 4.320 -0.746 0.000 0.215 63 A C 0.552 178.200 177.584 0.105 0.000 1.152 63 A CA 0.182 52.264 52.037 0.075 0.000 0.716 63 A CB -0.483 18.530 19.000 0.021 0.000 0.794 63 A HN 0.350 nan 8.150 nan 0.000 0.465 64 H N 0.519 119.658 119.070 0.114 0.000 2.929 64 H HA 0.100 4.208 4.556 -0.746 0.000 0.317 64 H C -1.701 173.727 175.328 0.167 0.000 1.031 64 H CA -1.445 54.684 56.048 0.135 0.000 1.466 64 H CB 1.108 30.963 29.762 0.156 0.000 1.482 64 H HN 0.041 nan 8.280 nan 0.000 0.561 65 P HA -0.181 nan 4.420 nan 0.000 0.217 65 P C 1.716 179.183 177.300 0.279 0.000 1.148 65 P CA 1.128 64.299 63.100 0.118 0.000 0.834 65 P CB 0.244 31.936 31.700 -0.014 0.000 0.783 66 L N -3.543 118.035 121.223 0.592 0.000 2.156 66 L HA -0.054 3.838 4.340 -0.746 0.000 0.208 66 L C 1.288 178.284 176.870 0.211 0.000 1.095 66 L CA 0.956 55.990 54.840 0.324 0.000 0.770 66 L CB -0.548 41.629 42.059 0.196 0.000 0.914 66 L HN 0.057 nan 8.230 nan 0.000 0.439 67 W N -1.300 120.084 121.300 0.141 0.000 3.151 67 W HA 0.182 4.395 4.660 -0.746 0.000 0.424 67 W C 1.280 177.850 176.519 0.085 0.000 1.012 67 W CA -0.193 57.208 57.345 0.094 0.000 2.018 67 W CB 0.004 29.550 29.460 0.142 0.000 1.087 67 W HN -0.149 nan 8.180 nan 0.000 0.740 68 S N -0.189 115.645 115.700 0.224 0.000 2.601 68 S HA 0.512 4.535 4.470 -0.746 0.000 0.244 68 S C 1.120 175.771 174.600 0.085 0.000 1.001 68 S CA 0.457 58.750 58.200 0.155 0.000 0.984 68 S CB 0.244 63.526 63.200 0.138 0.000 0.842 68 S HN 0.445 nan 8.310 nan 0.000 0.474 69 G N 0.730 109.563 108.800 0.054 0.000 2.952 69 G HA2 -0.209 3.303 3.960 -0.746 0.000 0.226 69 G HA3 -0.209 3.303 3.960 -0.746 0.000 0.226 69 G C -0.019 174.892 174.900 0.020 0.000 1.462 69 G CA -0.278 44.845 45.100 0.038 0.000 1.157 69 G HN 0.445 nan 8.290 nan 0.000 0.544 70 C N 2.207 121.543 119.300 0.059 0.000 2.459 70 C HA 0.744 4.756 4.460 -0.746 0.000 0.374 70 C C 1.657 176.675 174.990 0.047 0.000 1.241 70 C CA 0.406 59.447 59.018 0.038 0.000 2.352 70 C CB 0.727 28.515 27.740 0.081 0.000 2.490 70 C HN 1.288 nan 8.230 nan 0.000 0.583 71 S N 2.179 117.892 115.700 0.023 0.000 2.589 71 S HA 0.072 4.095 4.470 -0.746 0.000 0.265 71 S C 1.018 175.639 174.600 0.034 0.000 1.342 71 S CA 0.056 58.270 58.200 0.023 0.000 1.005 71 S CB 0.536 63.740 63.200 0.007 0.000 0.909 71 S HN 0.762 nan 8.310 nan 0.000 0.555 72 E N 1.290 121.508 120.200 0.029 0.000 2.085 72 E HA -0.170 3.733 4.350 -0.746 0.000 0.194 72 E C 1.975 178.587 176.600 0.020 0.000 0.994 72 E CA 1.758 58.175 56.400 0.028 0.000 0.801 72 E CB -0.506 29.206 29.700 0.020 0.000 0.743 72 E HN 0.843 nan 8.360 nan 0.000 0.453 73 E N 0.516 120.722 120.200 0.011 0.000 2.058 73 E HA -0.202 3.700 4.350 -0.746 0.000 0.194 73 E C 2.108 178.709 176.600 0.001 0.000 0.997 73 E CA 1.263 57.664 56.400 0.002 0.000 0.801 73 E CB -0.104 29.595 29.700 -0.003 0.000 0.746 73 E HN 0.343 nan 8.360 nan 0.000 0.450 74 E N 0.590 120.793 120.200 0.006 0.000 2.077 74 E HA -0.177 3.725 4.350 -0.746 0.000 0.193 74 E C 2.200 178.816 176.600 0.028 0.000 0.989 74 E CA 0.760 57.163 56.400 0.006 0.000 0.800 74 E CB -0.073 29.626 29.700 -0.002 0.000 0.746 74 E HN 0.236 nan 8.360 nan 0.000 0.452 75 L N 0.863 122.119 121.223 0.055 0.000 2.083 75 L HA -0.201 3.692 4.340 -0.746 0.000 0.209 75 L C 2.259 179.140 176.870 0.018 0.000 1.083 75 L CA 1.068 55.951 54.840 0.072 0.000 0.752 75 L CB -0.295 41.825 42.059 0.102 0.000 0.899 75 L HN 0.139 nan 8.230 nan 0.000 0.433 76 D N -0.451 119.953 120.400 0.006 0.000 2.144 76 D HA -0.142 4.050 4.640 -0.746 0.000 0.200 76 D C 2.263 178.540 176.300 -0.039 0.000 0.978 76 D CA 1.136 55.126 54.000 -0.017 0.000 0.833 76 D CB 0.212 41.004 40.800 -0.014 0.000 0.961 76 D HN 0.054 nan 8.370 nan 0.000 0.470 77 S N -0.470 115.210 115.700 -0.035 0.000 2.399 77 S HA -0.087 3.935 4.470 -0.746 0.000 0.231 77 S C 2.016 176.574 174.600 -0.071 0.000 1.022 77 S CA 0.950 59.122 58.200 -0.046 0.000 0.983 77 S CB -0.248 62.931 63.200 -0.034 0.000 0.803 77 S HN 0.439 nan 8.310 nan 0.000 0.480 78 A N 1.463 124.226 122.820 -0.096 0.000 1.930 78 A HA 0.143 4.015 4.320 -0.746 0.000 0.217 78 A C 2.308 179.769 177.584 -0.204 0.000 1.175 78 A CA 1.542 53.449 52.037 -0.217 0.000 0.627 78 A CB -1.320 17.445 19.000 -0.392 0.000 0.815 78 A HN 0.504 nan 8.150 nan 0.000 0.443 79 G N 0.014 108.749 108.800 -0.108 0.000 2.446 79 G HA2 -0.264 3.249 3.960 -0.746 0.000 0.217 79 G HA3 -0.264 3.249 3.960 -0.746 0.000 0.217 79 G C 1.142 175.938 174.900 -0.173 0.000 1.168 79 G CA 1.255 46.301 45.100 -0.089 0.000 0.771 79 G HN 0.453 nan 8.290 nan 0.000 0.551 80 D N 0.603 120.925 120.400 -0.131 0.000 2.144 80 D HA -0.045 4.148 4.640 -0.746 0.000 0.200 80 D C 2.652 178.904 176.300 -0.080 0.000 0.978 80 D CA 1.167 55.095 54.000 -0.120 0.000 0.833 80 D CB -0.742 40.010 40.800 -0.080 0.000 0.961 80 D HN 0.310 nan 8.370 nan 0.000 0.470 81 G N 1.090 109.855 108.800 -0.060 0.000 2.446 81 G HA2 -0.234 3.278 3.960 -0.746 0.000 0.217 81 G HA3 -0.234 3.278 3.960 -0.746 0.000 0.217 81 G C 1.622 176.545 174.900 0.038 0.000 1.168 81 G CA 0.647 45.739 45.100 -0.013 0.000 0.771 81 G HN 0.247 nan 8.290 nan 0.000 0.551 82 L N 0.628 121.857 121.223 0.009 0.000 2.017 82 L HA 0.004 3.896 4.340 -0.746 0.000 0.208 82 L C 2.607 179.525 176.870 0.080 0.000 1.073 82 L CA 2.605 57.505 54.840 0.100 0.000 0.745 82 L CB -0.658 41.469 42.059 0.114 0.000 0.894 82 L HN 0.412 nan 8.230 nan 0.000 0.432 83 E N -0.371 119.709 120.200 -0.201 0.000 2.070 83 E HA -0.339 3.563 4.350 -0.746 0.000 0.197 83 E C 2.267 178.924 176.600 0.094 0.000 1.004 83 E CA 1.874 58.139 56.400 -0.225 0.000 0.805 83 E CB -0.116 29.351 29.700 -0.388 0.000 0.744 83 E HN 0.545 nan 8.360 nan 0.000 0.451 84 K N -0.568 119.878 120.400 0.076 0.000 2.025 84 K HA -0.212 3.661 4.320 -0.746 0.000 0.207 84 K C 2.238 178.934 176.600 0.160 0.000 1.049 84 K CA 1.408 57.764 56.287 0.114 0.000 0.933 84 K CB -0.389 32.161 32.500 0.084 0.000 0.714 84 K HN 0.132 nan 8.250 nan 0.000 0.438 85 Y N 1.181 121.531 120.300 0.084 0.000 2.070 85 Y HA -0.266 3.837 4.550 -0.746 0.000 0.280 85 Y C 1.933 177.911 175.900 0.130 0.000 1.148 85 Y CA 1.818 59.977 58.100 0.099 0.000 1.125 85 Y CB -0.471 38.052 38.460 0.104 0.000 0.975 85 Y HN -0.141 nan 8.280 nan 0.000 0.492 86 V N 0.117 120.165 119.914 0.223 0.000 2.295 86 V HA -0.365 3.308 4.120 -0.746 0.000 0.246 86 V C 2.372 178.498 176.094 0.054 0.000 1.049 86 V CA 2.150 64.545 62.300 0.158 0.000 1.024 86 V CB -0.676 31.396 31.823 0.416 0.000 0.648 86 V HN 0.433 nan 8.190 nan 0.000 0.447 87 M N -0.384 119.309 119.600 0.155 0.000 2.229 87 M HA -0.097 3.936 4.480 -0.746 0.000 0.264 87 M C 2.249 178.644 176.300 0.158 0.000 1.063 87 M CA 1.632 57.028 55.300 0.160 0.000 1.114 87 M CB -1.802 30.965 32.600 0.277 0.000 1.387 87 M HN 0.391 nan 8.290 nan 0.000 0.420 88 T N 0.788 115.381 114.554 0.064 0.000 2.746 88 T HA -0.115 3.787 4.350 -0.746 0.000 0.267 88 T C 1.940 176.610 174.700 -0.050 0.000 1.039 88 T CA 1.075 63.163 62.100 -0.020 0.000 1.142 88 T CB 0.007 68.828 68.868 -0.079 0.000 0.866 88 T HN 0.216 nan 8.240 nan 0.000 0.444 89 K N 1.138 121.454 120.400 -0.140 0.000 2.103 89 K HA 0.152 4.025 4.320 -0.746 0.000 0.204 89 K C 1.964 178.519 176.600 -0.074 0.000 1.052 89 K CA 0.785 56.981 56.287 -0.152 0.000 0.945 89 K CB -0.431 31.913 32.500 -0.260 0.000 0.722 89 K HN 0.375 nan 8.250 nan 0.000 0.443 90 L N -0.061 121.120 121.223 -0.071 0.000 2.592 90 L HA 0.077 3.970 4.340 -0.746 0.000 0.227 90 L C 1.881 178.751 176.870 0.000 0.000 1.127 90 L CA -0.230 54.554 54.840 -0.094 0.000 0.884 90 L CB -0.303 41.581 42.059 -0.291 0.000 1.065 90 L HN -0.067 nan 8.230 nan 0.000 0.457 91 F N 1.967 121.872 119.950 -0.076 0.000 2.043 91 F HA -0.353 3.725 4.527 -0.748 0.000 0.297 91 F C 2.841 178.627 175.800 -0.023 0.000 1.121 91 F CA 2.514 60.471 58.000 -0.072 0.000 1.199 91 F CB -0.281 38.637 39.000 -0.137 0.000 0.968 91 F HN 0.192 nan 8.300 nan 0.000 0.478 92 T N -0.915 113.691 114.554 0.086 0.000 2.867 92 T HA -0.223 3.679 4.350 -0.746 0.000 0.268 92 T C 2.279 176.962 174.700 -0.028 0.000 1.057 92 T CA 1.404 63.517 62.100 0.021 0.000 1.136 92 T CB -0.603 68.313 68.868 0.081 0.000 0.874 92 T HN 0.394 nan 8.240 nan 0.000 0.466 93 R N 0.732 121.228 120.500 -0.006 0.000 2.115 93 R HA -0.001 3.892 4.340 -0.746 0.000 0.226 93 R C 2.336 178.645 176.300 0.016 0.000 1.100 93 R CA 1.717 57.828 56.100 0.018 0.000 0.980 93 R CB -0.196 30.145 30.300 0.068 0.000 0.875 93 R HN 0.563 nan 8.270 nan 0.000 0.445 94 V N -2.583 117.315 119.914 -0.027 0.000 3.621 94 V HA 0.264 3.937 4.120 -0.746 0.000 0.263 94 V C 0.325 176.422 176.094 0.005 0.000 1.272 94 V CA -0.213 62.098 62.300 0.019 0.000 1.080 94 V CB -0.163 31.608 31.823 -0.086 0.000 0.816 94 V HN 0.050 nan 8.190 nan 0.000 0.451 95 F N 2.295 122.001 119.950 -0.406 0.000 2.408 95 F HA 0.731 4.808 4.527 -0.749 0.000 0.344 95 F C 1.091 176.703 175.800 -0.315 0.000 1.112 95 F CA -0.275 57.387 58.000 -0.562 0.000 1.096 95 F CB 1.225 39.328 39.000 -1.494 0.000 1.129 95 F HN 0.329 nan 8.300 nan 0.000 0.486 96 A N 3.681 125.990 122.820 -0.853 0.000 2.550 96 A HA -0.270 3.603 4.320 -0.746 0.000 0.298 96 A C 1.149 178.611 177.584 -0.204 0.000 1.485 96 A CA 1.174 52.897 52.037 -0.522 0.000 0.780 96 A CB -2.283 16.373 19.000 -0.572 0.000 1.045 96 A HN 1.272 nan 8.150 nan 0.000 0.423 97 S N -1.336 114.283 115.700 -0.135 0.000 2.597 97 S HA 0.362 4.385 4.470 -0.746 0.000 0.224 97 S C 0.203 174.782 174.600 -0.036 0.000 0.955 97 S CA 0.237 58.400 58.200 -0.062 0.000 0.933 97 S CB -0.455 62.724 63.200 -0.036 0.000 0.788 97 S HN 1.350 nan 8.310 nan 0.000 0.488 98 N N -1.094 117.583 118.700 -0.038 0.000 2.647 98 N HA 0.407 4.700 4.740 -0.746 0.000 0.266 98 N C 0.324 175.821 175.510 -0.020 0.000 1.373 98 N CA -0.622 52.416 53.050 -0.021 0.000 0.807 98 N CB 0.210 38.691 38.487 -0.010 0.000 1.513 98 N HN -0.182 nan 8.380 nan 0.000 0.505 99 T N -0.665 113.881 114.554 -0.015 0.000 2.746 99 T HA -0.205 3.697 4.350 -0.746 0.000 0.267 99 T C 1.253 175.944 174.700 -0.015 0.000 1.039 99 T CA 1.906 63.997 62.100 -0.015 0.000 1.142 99 T CB -0.465 68.395 68.868 -0.013 0.000 0.866 99 T HN 0.796 nan 8.240 nan 0.000 0.444 100 E N 1.734 121.929 120.200 -0.009 0.000 2.107 100 E HA -0.151 3.751 4.350 -0.746 0.000 0.191 100 E C 1.905 178.501 176.600 -0.007 0.000 0.982 100 E CA 1.063 57.456 56.400 -0.011 0.000 0.809 100 E CB -0.299 29.400 29.700 -0.002 0.000 0.756 100 E HN 0.535 nan 8.360 nan 0.000 0.459 101 E N 0.833 121.049 120.200 0.027 0.000 2.106 101 E HA -0.124 3.778 4.350 -0.746 0.000 0.192 101 E C 2.254 178.869 176.600 0.025 0.000 0.984 101 E CA 1.237 57.686 56.400 0.081 0.000 0.806 101 E CB 0.098 29.818 29.700 0.033 0.000 0.750 101 E HN 0.125 nan 8.360 nan 0.000 0.458 102 V N 1.375 121.279 119.914 -0.016 0.000 2.295 102 V HA -0.257 3.415 4.120 -0.746 0.000 0.246 102 V C 2.209 178.291 176.094 -0.020 0.000 1.049 102 V CA 1.499 63.786 62.300 -0.022 0.000 1.024 102 V CB -0.335 31.473 31.823 -0.024 0.000 0.648 102 V HN 0.260 nan 8.190 nan 0.000 0.447 103 I N 0.441 120.994 120.570 -0.028 0.000 2.163 103 I HA -0.261 3.462 4.170 -0.746 0.000 0.243 103 I C 2.638 178.719 176.117 -0.059 0.000 1.085 103 I CA 1.647 62.926 61.300 -0.035 0.000 1.347 103 I CB -0.577 37.401 38.000 -0.037 0.000 1.044 103 I HN 0.289 nan 8.210 nan 0.000 0.408 104 A N 0.126 122.873 122.820 -0.122 0.000 1.972 104 A HA -0.224 3.648 4.320 -0.746 0.000 0.219 104 A C 1.954 179.460 177.584 -0.130 0.000 1.169 104 A CA 1.885 53.773 52.037 -0.248 0.000 0.635 104 A CB -0.524 18.063 19.000 -0.689 0.000 0.810 104 A HN 0.344 nan 8.150 nan 0.000 0.446 105 D N -0.584 119.807 120.400 -0.015 0.000 2.097 105 D HA -0.146 4.047 4.640 -0.746 0.000 0.195 105 D C 1.907 178.263 176.300 0.095 0.000 0.989 105 D CA 1.561 55.608 54.000 0.078 0.000 0.827 105 D CB -0.282 40.558 40.800 0.067 0.000 0.966 105 D HN 0.684 nan 8.370 nan 0.000 0.456 106 E N 0.512 120.745 120.200 0.055 0.000 2.106 106 E HA -0.150 3.753 4.350 -0.746 0.000 0.192 106 E C 1.980 178.649 176.600 0.115 0.000 0.984 106 E CA 0.736 57.187 56.400 0.084 0.000 0.806 106 E CB 0.175 29.895 29.700 0.033 0.000 0.750 106 E HN 0.046 nan 8.360 nan 0.000 0.458 107 K N 0.388 120.819 120.400 0.051 0.000 2.057 107 K HA -0.190 3.682 4.320 -0.746 0.000 0.207 107 K C 2.175 178.804 176.600 0.048 0.000 1.049 107 K CA 0.993 57.300 56.287 0.034 0.000 0.931 107 K CB -0.127 32.365 32.500 -0.014 0.000 0.714 107 K HN 0.133 nan 8.250 nan 0.000 0.440 108 L N 0.766 122.022 121.223 0.055 0.000 2.027 108 L HA -0.102 3.791 4.340 -0.746 0.000 0.206 108 L C 2.193 179.116 176.870 0.089 0.000 1.074 108 L CA 1.482 56.359 54.840 0.062 0.000 0.745 108 L CB -0.699 41.408 42.059 0.079 0.000 0.898 108 L HN 0.191 nan 8.230 nan 0.000 0.433 109 F N -0.211 119.749 119.950 0.017 0.000 2.095 109 F HA -0.307 3.772 4.527 -0.747 0.000 0.298 109 F C 2.605 178.411 175.800 0.011 0.000 1.104 109 F CA 1.925 59.935 58.000 0.018 0.000 1.232 109 F CB -0.174 38.841 39.000 0.025 0.000 0.987 109 F HN 0.153 nan 8.300 nan 0.000 0.475 110 Q N 0.696 120.593 119.800 0.160 0.000 2.030 110 Q HA -0.257 3.636 4.340 -0.746 0.000 0.204 110 Q C 2.206 178.183 176.000 -0.037 0.000 0.986 110 Q CA 2.310 58.155 55.803 0.070 0.000 0.843 110 Q CB -0.336 28.461 28.738 0.099 0.000 0.904 110 Q HN 0.323 nan 8.270 nan 0.000 0.420 111 K N -0.396 119.993 120.400 -0.018 0.000 2.057 111 K HA -0.088 3.785 4.320 -0.746 0.000 0.207 111 K C 1.876 178.431 176.600 -0.076 0.000 1.049 111 K CA 1.688 57.965 56.287 -0.017 0.000 0.931 111 K CB -0.206 32.298 32.500 0.006 0.000 0.714 111 K HN 0.243 nan 8.250 nan 0.000 0.440 112 M N 0.426 119.943 119.600 -0.139 0.000 2.254 112 M HA -0.121 3.911 4.480 -0.746 0.000 0.265 112 M C 2.102 178.240 176.300 -0.269 0.000 1.066 112 M CA 1.691 56.873 55.300 -0.196 0.000 1.123 112 M CB -0.231 32.251 32.600 -0.198 0.000 1.388 112 M HN 0.366 nan 8.290 nan 0.000 0.425 113 S N 0.632 116.111 115.700 -0.369 0.000 2.419 113 S HA -0.107 3.916 4.470 -0.746 0.000 0.233 113 S C 1.658 176.157 174.600 -0.168 0.000 1.016 113 S CA 0.942 58.931 58.200 -0.351 0.000 0.974 113 S CB -0.738 62.202 63.200 -0.433 0.000 0.786 113 S HN 0.468 nan 8.310 nan 0.000 0.492 114 L N 0.779 121.936 121.223 -0.110 0.000 2.034 114 L HA 0.059 3.951 4.340 -0.746 0.000 0.203 114 L C 2.742 179.580 176.870 -0.053 0.000 1.074 114 L CA 0.770 55.605 54.840 -0.009 0.000 0.748 114 L CB -0.958 41.127 42.059 0.043 0.000 0.905 114 L HN 0.177 nan 8.230 nan 0.000 0.439 115 V N 1.033 120.828 119.914 -0.197 0.000 2.332 115 V HA -0.323 3.350 4.120 -0.746 0.000 0.248 115 V C 2.708 178.413 176.094 -0.648 0.000 1.055 115 V CA 2.223 64.156 62.300 -0.611 0.000 1.038 115 V CB -1.045 30.588 31.823 -0.316 0.000 0.651 115 V HN 0.673 nan 8.190 nan 0.000 0.450 116 Q N 0.247 119.833 119.800 -0.357 0.000 2.248 116 Q HA -0.313 3.580 4.340 -0.746 0.000 0.208 116 Q C 1.958 177.820 176.000 -0.230 0.000 0.984 116 Q CA 2.159 57.785 55.803 -0.296 0.000 0.875 116 Q CB -0.466 28.133 28.738 -0.232 0.000 0.910 116 Q HN 0.696 nan 8.270 nan 0.000 0.433 117 Q N -0.028 119.669 119.800 -0.172 0.000 2.245 117 Q HA -0.046 3.847 4.340 -0.746 0.000 0.201 117 Q C 1.213 177.268 176.000 0.093 0.000 0.955 117 Q CA 1.465 57.264 55.803 -0.006 0.000 0.870 117 Q CB 0.137 28.925 28.738 0.085 0.000 0.945 117 Q HN 0.755 nan 8.270 nan 0.000 0.461 118 F N -2.683 117.264 119.950 -0.005 0.000 2.789 118 F HA 0.376 4.458 4.527 -0.742 0.000 0.320 118 F C 0.583 176.428 175.800 0.074 0.000 1.079 118 F CA -0.830 57.185 58.000 0.025 0.000 1.205 118 F CB 0.149 39.151 39.000 0.003 0.000 1.046 118 F HN -0.224 nan 8.300 nan 0.000 0.586 119 I N 2.932 123.299 120.570 -0.339 0.000 2.752 119 I HA 0.180 3.903 4.170 -0.746 0.000 0.287 119 I C 0.255 176.474 176.117 0.170 0.000 1.188 119 I CA 0.165 61.416 61.300 -0.081 0.000 1.427 119 I CB 0.651 38.560 38.000 -0.151 0.000 1.365 119 I HN 0.456 nan 8.210 nan 0.000 0.585 120 S N 5.983 121.827 115.700 0.241 0.000 2.599 120 S HA 0.551 4.573 4.470 -0.746 0.000 0.294 120 S C -2.111 172.602 174.600 0.188 0.000 1.094 120 S CA -1.281 57.076 58.200 0.262 0.000 0.931 120 S CB 1.813 65.113 63.200 0.166 0.000 1.093 120 S HN 0.385 nan 8.310 nan 0.000 0.488 121 P HA -0.187 nan 4.420 nan 0.000 0.216 121 P C 1.576 178.872 177.300 -0.006 0.000 1.150 121 P CA 1.459 64.484 63.100 -0.124 0.000 0.843 121 P CB -0.006 31.597 31.700 -0.162 0.000 0.787 122 E N 0.094 120.315 120.200 0.035 0.000 2.204 122 E HA -0.211 3.691 4.350 -0.746 0.000 0.194 122 E C 1.345 177.982 176.600 0.062 0.000 0.989 122 E CA 1.295 57.722 56.400 0.046 0.000 0.824 122 E CB -1.598 28.133 29.700 0.052 0.000 0.756 122 E HN 0.372 nan 8.360 nan 0.000 0.477 123 N N 0.567 119.323 118.700 0.094 0.000 2.258 123 N HA -0.101 4.192 4.740 -0.746 0.000 0.187 123 N C 1.364 176.935 175.510 0.101 0.000 1.012 123 N CA 1.038 54.160 53.050 0.120 0.000 0.870 123 N CB -0.065 38.523 38.487 0.169 0.000 0.977 123 N HN 0.193 nan 8.380 nan 0.000 0.434 124 L N -0.082 121.173 121.223 0.053 0.000 2.857 124 L HA 0.181 4.073 4.340 -0.746 0.000 0.249 124 L C -0.371 176.461 176.870 -0.064 0.000 1.172 124 L CA -0.121 54.707 54.840 -0.020 0.000 0.980 124 L CB 0.352 42.376 42.059 -0.060 0.000 1.299 124 L HN 0.007 nan 8.230 nan 0.000 0.535 125 D N 0.340 120.728 120.400 -0.021 0.000 3.068 125 D HA -0.164 4.028 4.640 -0.746 0.000 0.218 125 D C 0.160 176.443 176.300 -0.029 0.000 1.145 125 D CA 0.802 54.790 54.000 -0.020 0.000 0.896 125 D CB -1.324 39.458 40.800 -0.031 0.000 1.105 125 D HN 0.286 nan 8.370 nan 0.000 0.423 126 I N 1.393 121.943 120.570 -0.034 0.000 2.471 126 I HA -0.035 3.688 4.170 -0.746 0.000 0.286 126 I C 1.120 177.271 176.117 0.057 0.000 1.079 126 I CA -0.005 61.289 61.300 -0.011 0.000 1.398 126 I CB 0.569 38.547 38.000 -0.036 0.000 1.403 126 I HN -0.224 nan 8.210 nan 0.000 0.530 127 Q N 8.750 128.620 119.800 0.116 0.000 2.299 127 Q HA 0.215 4.108 4.340 -0.746 0.000 0.246 127 Q C -1.536 174.558 176.000 0.156 0.000 0.935 127 Q CA -2.064 53.824 55.803 0.141 0.000 0.887 127 Q CB 0.632 29.482 28.738 0.186 0.000 1.223 127 Q HN 0.384 nan 8.270 nan 0.000 0.439 128 P HA -0.145 nan 4.420 nan 0.000 0.221 128 P C 1.141 178.463 177.300 0.036 0.000 1.145 128 P CA 1.246 64.379 63.100 0.055 0.000 0.795 128 P CB 0.233 31.950 31.700 0.029 0.000 0.775 129 T N -2.154 112.423 114.554 0.038 0.000 2.962 129 T HA -0.047 3.856 4.350 -0.746 0.000 0.270 129 T C 0.931 175.511 174.700 -0.200 0.000 1.088 129 T CA 0.787 62.837 62.100 -0.084 0.000 1.127 129 T CB -0.685 68.122 68.868 -0.101 0.000 0.883 129 T HN -0.041 nan 8.240 nan 0.000 0.493 130 F N 1.141 121.131 119.950 0.067 0.000 2.639 130 F HA 0.440 4.527 4.527 -0.734 0.000 0.302 130 F C 1.025 176.938 175.800 0.189 0.000 1.097 130 F CA -0.704 57.370 58.000 0.124 0.000 1.294 130 F CB 0.188 39.265 39.000 0.129 0.000 1.027 130 F HN 0.032 nan 8.300 nan 0.000 0.550 131 Q N 1.744 121.651 119.800 0.178 0.000 2.304 131 Q HA -0.069 3.824 4.340 -0.746 0.000 0.301 131 Q C 0.169 176.070 176.000 -0.166 0.000 1.063 131 Q CA 0.458 56.265 55.803 0.006 0.000 0.947 131 Q CB 0.336 29.038 28.738 -0.060 0.000 1.201 131 Q HN 0.227 nan 8.270 nan 0.000 0.389 132 N N 1.781 120.113 118.700 -0.613 0.000 2.362 132 N HA 0.044 4.337 4.740 -0.746 0.000 0.298 132 N C -0.168 174.972 175.510 -0.615 0.000 1.048 132 N CA -0.287 52.325 53.050 -0.729 0.000 0.858 132 N CB 1.313 38.967 38.487 -1.388 0.000 1.218 132 N HN 0.496 nan 8.380 nan 0.000 0.488 133 E N 0.956 120.945 120.200 -0.353 0.000 2.371 133 E HA -0.048 3.854 4.350 -0.746 0.000 0.194 133 E C 1.398 177.879 176.600 -0.199 0.000 1.012 133 E CA 0.576 56.834 56.400 -0.235 0.000 0.860 133 E CB 0.039 29.653 29.700 -0.143 0.000 0.811 133 E HN 0.715 nan 8.360 nan 0.000 0.502 134 S N -0.249 115.319 115.700 -0.220 0.000 2.607 134 S HA -0.006 4.017 4.470 -0.746 0.000 0.224 134 S C 0.721 175.239 174.600 -0.136 0.000 0.969 134 S CA 0.364 58.481 58.200 -0.138 0.000 0.927 134 S CB -0.171 62.974 63.200 -0.092 0.000 0.772 134 S HN -0.007 nan 8.310 nan 0.000 0.533 135 S N 1.423 116.931 115.700 -0.320 0.000 3.559 135 S HA -0.145 3.878 4.470 -0.746 0.000 0.369 135 S C 0.026 174.702 174.600 0.127 0.000 0.987 135 S CA 0.691 58.735 58.200 -0.261 0.000 1.187 135 S CB -2.665 60.654 63.200 0.199 0.000 0.914 135 S HN 0.806 nan 8.310 nan 0.000 0.480 136 W N -2.676 118.672 121.300 0.080 0.000 5.770 136 W HA -0.297 3.929 4.660 -0.723 0.000 0.389 136 W C 1.137 177.691 176.519 0.059 0.000 1.469 136 W CA 0.315 57.699 57.345 0.065 0.000 0.975 136 W CB -2.300 27.199 29.460 0.066 0.000 2.622 136 W HN 0.555 nan 8.180 nan 0.000 1.500 137 L N 1.001 122.320 121.223 0.160 0.000 1.997 137 L HA -0.218 3.674 4.340 -0.746 0.000 0.216 137 L C 2.477 179.413 176.870 0.110 0.000 1.074 137 L CA 2.502 57.411 54.840 0.114 0.000 0.763 137 L CB -1.018 41.075 42.059 0.057 0.000 0.890 137 L HN 0.348 nan 8.230 nan 0.000 0.434 138 L N -1.211 120.074 121.223 0.103 0.000 2.079 138 L HA -0.239 3.653 4.340 -0.746 0.000 0.210 138 L C 2.454 179.385 176.870 0.102 0.000 1.081 138 L CA 1.547 56.442 54.840 0.091 0.000 0.752 138 L CB -0.522 41.586 42.059 0.082 0.000 0.896 138 L HN 0.476 nan 8.230 nan 0.000 0.433 139 A N -0.814 122.088 122.820 0.136 0.000 1.873 139 A HA -0.251 3.622 4.320 -0.746 0.000 0.215 139 A C 2.044 179.684 177.584 0.093 0.000 1.186 139 A CA 1.376 53.482 52.037 0.115 0.000 0.616 139 A CB -0.456 18.623 19.000 0.132 0.000 0.823 139 A HN 0.529 nan 8.150 nan 0.000 0.442 140 Q N -0.353 119.512 119.800 0.108 0.000 2.096 140 Q HA -0.230 3.663 4.340 -0.746 0.000 0.208 140 Q C 1.987 178.029 176.000 0.070 0.000 0.993 140 Q CA 1.784 57.634 55.803 0.078 0.000 0.862 140 Q CB -0.208 28.577 28.738 0.078 0.000 0.915 140 Q HN 0.450 nan 8.270 nan 0.000 0.416 141 K N 0.387 120.830 120.400 0.073 0.000 2.103 141 K HA -0.088 3.785 4.320 -0.746 0.000 0.204 141 K C 1.886 178.531 176.600 0.075 0.000 1.052 141 K CA 0.748 57.075 56.287 0.066 0.000 0.945 141 K CB -0.060 32.476 32.500 0.060 0.000 0.722 141 K HN 0.201 nan 8.250 nan 0.000 0.443 142 E N 1.244 121.492 120.200 0.080 0.000 2.110 142 E HA -0.124 3.779 4.350 -0.746 0.000 0.193 142 E C 2.101 178.761 176.600 0.100 0.000 0.988 142 E CA 0.567 57.020 56.400 0.088 0.000 0.804 142 E CB -0.183 29.563 29.700 0.077 0.000 0.745 142 E HN 0.241 nan 8.360 nan 0.000 0.458 143 L N 0.607 121.884 121.223 0.090 0.000 2.056 143 L HA -0.198 3.694 4.340 -0.746 0.000 0.207 143 L C 2.357 179.292 176.870 0.108 0.000 1.078 143 L CA 1.184 56.083 54.840 0.097 0.000 0.749 143 L CB -0.184 41.920 42.059 0.075 0.000 0.901 143 L HN 0.159 nan 8.230 nan 0.000 0.433 144 Q N -0.342 119.513 119.800 0.092 0.000 2.368 144 Q HA -0.229 3.663 4.340 -0.746 0.000 0.210 144 Q C 1.765 177.816 176.000 0.085 0.000 0.982 144 Q CA 1.108 56.963 55.803 0.087 0.000 0.884 144 Q CB 0.017 28.797 28.738 0.069 0.000 0.933 144 Q HN 0.455 nan 8.270 nan 0.000 0.460 145 K N 0.464 120.927 120.400 0.104 0.000 2.504 145 K HA -0.057 3.815 4.320 -0.746 0.000 0.195 145 K C 1.771 178.464 176.600 0.156 0.000 1.036 145 K CA 0.329 56.683 56.287 0.111 0.000 0.984 145 K CB -0.031 32.586 32.500 0.195 0.000 0.788 145 K HN 0.262 nan 8.250 nan 0.000 0.488 146 I N 1.652 122.329 120.570 0.178 0.000 2.248 146 I HA -0.328 3.395 4.170 -0.746 0.000 0.248 146 I C 0.837 177.051 176.117 0.162 0.000 1.107 146 I CA 1.490 62.922 61.300 0.220 0.000 1.373 146 I CB 0.064 38.188 38.000 0.207 0.000 1.055 146 I HN 0.166 nan 8.210 nan 0.000 0.418 147 N N -0.061 118.681 118.700 0.071 0.000 2.370 147 N HA 0.095 4.388 4.740 -0.746 0.000 0.198 147 N C 1.159 176.583 175.510 -0.143 0.000 1.156 147 N CA 0.348 53.386 53.050 -0.021 0.000 0.839 147 N CB 0.062 38.555 38.487 0.010 0.000 0.989 147 N HN 0.393 nan 8.380 nan 0.000 0.468 148 M N -0.943 118.522 119.600 -0.226 0.000 2.558 148 M HA 0.063 4.096 4.480 -0.746 0.000 0.255 148 M C -0.571 175.311 176.300 -0.697 0.000 1.113 148 M CA 0.730 55.728 55.300 -0.504 0.000 1.097 148 M CB 0.215 32.394 32.600 -0.703 0.000 1.426 148 M HN 0.012 nan 8.290 nan 0.000 0.488 149 Y N -1.162 119.075 120.300 -0.106 0.000 2.499 149 Y HA 0.315 4.417 4.550 -0.745 0.000 0.347 149 Y C 0.802 176.574 175.900 -0.213 0.000 0.987 149 Y CA -0.956 57.074 58.100 -0.117 0.000 1.044 149 Y CB 1.322 39.765 38.460 -0.027 0.000 1.245 149 Y HN -0.207 nan 8.280 nan 0.000 0.461 150 K N 1.282 121.627 120.400 -0.092 0.000 2.313 150 K HA 0.353 4.226 4.320 -0.746 0.000 0.197 150 K C 0.396 177.096 176.600 0.167 0.000 1.061 150 K CA 0.201 56.317 56.287 -0.285 0.000 0.980 150 K CB 0.527 32.677 32.500 -0.584 0.000 0.888 150 K HN 0.656 nan 8.250 nan 0.000 0.502 151 A N 2.489 125.414 122.820 0.175 0.000 2.488 151 A HA 0.143 4.016 4.320 -0.746 0.000 0.249 151 A C -1.931 175.807 177.584 0.257 0.000 1.083 151 A CA -1.095 51.069 52.037 0.212 0.000 0.768 151 A CB 0.124 19.187 19.000 0.106 0.000 1.017 151 A HN -0.039 nan 8.150 nan 0.000 0.496 152 P HA -0.195 nan 4.420 nan 0.000 0.216 152 P C 1.697 179.045 177.300 0.079 0.000 1.150 152 P CA 1.345 64.524 63.100 0.132 0.000 0.843 152 P CB 0.064 31.734 31.700 -0.050 0.000 0.787 153 R N 0.004 120.520 120.500 0.027 0.000 2.081 153 R HA -0.155 3.738 4.340 -0.746 0.000 0.235 153 R C 1.486 177.761 176.300 -0.042 0.000 1.131 153 R CA 1.905 57.993 56.100 -0.020 0.000 0.960 153 R CB -0.642 29.631 30.300 -0.044 0.000 0.856 153 R HN 0.097 nan 8.270 nan 0.000 0.436 154 D N 0.183 120.542 120.400 -0.069 0.000 2.224 154 D HA -0.098 4.094 4.640 -0.746 0.000 0.205 154 D C 1.640 177.841 176.300 -0.166 0.000 0.965 154 D CA 1.043 54.893 54.000 -0.250 0.000 0.852 154 D CB 0.039 40.598 40.800 -0.402 0.000 0.947 154 D HN 0.301 nan 8.370 nan 0.000 0.494 155 K N 0.374 120.815 120.400 0.069 0.000 2.057 155 K HA -0.006 3.867 4.320 -0.746 0.000 0.206 155 K C 2.197 178.889 176.600 0.153 0.000 1.050 155 K CA 0.310 56.708 56.287 0.185 0.000 0.935 155 K CB -0.067 32.622 32.500 0.315 0.000 0.715 155 K HN 0.106 nan 8.250 nan 0.000 0.439 156 L N 1.155 122.446 121.223 0.114 0.000 2.083 156 L HA -0.170 3.723 4.340 -0.746 0.000 0.209 156 L C 2.160 179.079 176.870 0.081 0.000 1.083 156 L CA 1.097 56.003 54.840 0.110 0.000 0.752 156 L CB -0.157 41.917 42.059 0.024 0.000 0.899 156 L HN 0.017 nan 8.230 nan 0.000 0.433 157 V N -0.551 119.371 119.914 0.013 0.000 2.392 157 V HA -0.365 3.307 4.120 -0.746 0.000 0.249 157 V C 2.636 178.737 176.094 0.011 0.000 1.059 157 V CA 1.903 64.194 62.300 -0.015 0.000 1.051 157 V CB -0.546 31.226 31.823 -0.084 0.000 0.658 157 V HN 0.607 nan 8.190 nan 0.000 0.455 158 C N -0.367 118.954 119.300 0.034 0.000 2.429 158 C HA -0.132 3.881 4.460 -0.746 0.000 0.277 158 C C 2.522 177.570 174.990 0.097 0.000 1.262 158 C CA 0.879 59.948 59.018 0.085 0.000 1.733 158 C CB -0.941 26.889 27.740 0.150 0.000 2.010 158 C HN 0.528 nan 8.230 nan 0.000 0.483 159 I N 0.637 121.282 120.570 0.125 0.000 2.179 159 I HA -0.205 3.517 4.170 -0.746 0.000 0.242 159 I C 2.403 178.585 176.117 0.109 0.000 1.088 159 I CA 1.567 62.954 61.300 0.145 0.000 1.357 159 I CB -0.402 37.734 38.000 0.226 0.000 1.051 159 I HN 0.327 nan 8.210 nan 0.000 0.409 160 L N 0.259 121.535 121.223 0.088 0.000 2.046 160 L HA -0.206 3.686 4.340 -0.746 0.000 0.208 160 L C 2.299 179.145 176.870 -0.040 0.000 1.077 160 L CA 1.190 56.041 54.840 0.020 0.000 0.747 160 L CB -0.866 41.215 42.059 0.037 0.000 0.896 160 L HN 0.300 nan 8.230 nan 0.000 0.432 161 N N -0.164 118.536 118.700 -0.000 0.000 2.069 161 N HA -0.218 4.075 4.740 -0.746 0.000 0.191 161 N C 1.964 177.482 175.510 0.013 0.000 1.031 161 N CA 1.626 54.678 53.050 0.002 0.000 0.852 161 N CB -0.899 37.602 38.487 0.024 0.000 1.018 161 N HN 0.398 nan 8.380 nan 0.000 0.423 162 C N 0.633 119.954 119.300 0.036 0.000 2.393 162 C HA -0.181 3.832 4.460 -0.746 0.000 0.276 162 C C 2.981 177.992 174.990 0.035 0.000 1.215 162 C CA 0.903 59.947 59.018 0.044 0.000 1.743 162 C CB -1.301 26.471 27.740 0.053 0.000 2.044 162 C HN 0.571 nan 8.230 nan 0.000 0.464 163 C N 0.664 119.978 119.300 0.023 0.000 2.429 163 C HA -0.085 3.927 4.460 -0.746 0.000 0.277 163 C C 2.677 177.626 174.990 -0.068 0.000 1.262 163 C CA 1.593 60.642 59.018 0.050 0.000 1.733 163 C CB -1.357 26.256 27.740 -0.212 0.000 2.010 163 C HN 0.687 nan 8.230 nan 0.000 0.483 164 K N 0.505 120.808 120.400 -0.161 0.000 2.097 164 K HA -0.102 3.771 4.320 -0.746 0.000 0.206 164 K C 1.886 178.492 176.600 0.010 0.000 1.049 164 K CA 1.139 57.360 56.287 -0.111 0.000 0.933 164 K CB -0.300 32.145 32.500 -0.092 0.000 0.717 164 K HN 0.339 nan 8.250 nan 0.000 0.442 165 V N 1.826 121.764 119.914 0.039 0.000 2.261 165 V HA -0.261 3.412 4.120 -0.746 0.000 0.246 165 V C 2.169 178.348 176.094 0.142 0.000 1.047 165 V CA 1.687 64.040 62.300 0.088 0.000 1.015 165 V CB -0.404 31.472 31.823 0.089 0.000 0.642 165 V HN 0.280 nan 8.190 nan 0.000 0.446 166 I N 0.365 121.013 120.570 0.131 0.000 2.151 166 I HA -0.292 3.430 4.170 -0.746 0.000 0.243 166 I C 2.482 178.721 176.117 0.203 0.000 1.080 166 I CA 1.724 63.095 61.300 0.118 0.000 1.339 166 I CB -0.592 37.360 38.000 -0.080 0.000 1.039 166 I HN 0.376 nan 8.210 nan 0.000 0.409 167 N N 1.077 119.920 118.700 0.237 0.000 2.069 167 N HA -0.172 4.120 4.740 -0.746 0.000 0.191 167 N C 1.566 177.185 175.510 0.183 0.000 1.031 167 N CA 1.381 54.567 53.050 0.227 0.000 0.852 167 N CB -0.579 37.993 38.487 0.142 0.000 1.018 167 N HN 0.357 nan 8.380 nan 0.000 0.423 168 N N 0.902 119.688 118.700 0.145 0.000 2.166 168 N HA -0.051 4.242 4.740 -0.746 0.000 0.186 168 N C 1.893 177.500 175.510 0.162 0.000 1.019 168 N CA 0.496 53.623 53.050 0.129 0.000 0.856 168 N CB -0.367 38.178 38.487 0.095 0.000 0.993 168 N HN 0.306 nan 8.380 nan 0.000 0.426 169 L N 0.319 121.670 121.223 0.214 0.000 2.109 169 L HA -0.038 3.854 4.340 -0.746 0.000 0.207 169 L C 2.175 179.240 176.870 0.326 0.000 1.086 169 L CA 0.611 55.608 54.840 0.262 0.000 0.760 169 L CB -0.419 41.864 42.059 0.373 0.000 0.910 169 L HN 0.097 nan 8.230 nan 0.000 0.437 170 L N -0.698 120.751 121.223 0.377 0.000 2.046 170 L HA -0.239 3.654 4.340 -0.746 0.000 0.208 170 L C 2.593 179.716 176.870 0.422 0.000 1.077 170 L CA 0.778 55.902 54.840 0.473 0.000 0.747 170 L CB -0.482 41.786 42.059 0.349 0.000 0.896 170 L HN 0.279 nan 8.230 nan 0.000 0.432 171 L N 0.302 121.693 121.223 0.279 0.000 2.042 171 L HA -0.243 3.649 4.340 -0.746 0.000 0.210 171 L C 2.278 179.229 176.870 0.135 0.000 1.076 171 L CA 1.912 56.873 54.840 0.202 0.000 0.749 171 L CB -1.146 40.999 42.059 0.143 0.000 0.893 171 L HN 0.383 nan 8.230 nan 0.000 0.432 172 N N 0.156 118.927 118.700 0.118 0.000 2.166 172 N HA -0.114 4.178 4.740 -0.746 0.000 0.186 172 N C 1.812 177.330 175.510 0.012 0.000 1.019 172 N CA 1.499 54.584 53.050 0.060 0.000 0.856 172 N CB -0.184 38.338 38.487 0.058 0.000 0.993 172 N HN 0.389 nan 8.380 nan 0.000 0.426 173 A N 0.398 123.230 122.820 0.021 0.000 1.930 173 A HA -0.103 3.770 4.320 -0.746 0.000 0.217 173 A C 2.348 179.749 177.584 -0.305 0.000 1.175 173 A CA 1.878 53.844 52.037 -0.118 0.000 0.627 173 A CB -0.689 18.275 19.000 -0.060 0.000 0.815 173 A HN 0.445 nan 8.150 nan 0.000 0.443 174 S N -0.184 115.361 115.700 -0.259 0.000 2.406 174 S HA -0.037 3.985 4.470 -0.746 0.000 0.228 174 S C 1.848 176.386 174.600 -0.105 0.000 1.020 174 S CA 1.084 59.129 58.200 -0.259 0.000 0.965 174 S CB -0.664 62.542 63.200 0.011 0.000 0.798 174 S HN 0.451 nan 8.310 nan 0.000 0.488 175 I N 2.351 122.894 120.570 -0.045 0.000 2.142 175 I HA -0.148 3.575 4.170 -0.746 0.000 0.240 175 I C 3.104 179.192 176.117 -0.049 0.000 1.078 175 I CA 1.325 62.609 61.300 -0.026 0.000 1.343 175 I CB -0.640 37.359 38.000 -0.002 0.000 1.046 175 I HN 0.436 nan 8.210 nan 0.000 0.405 176 A N 0.154 122.934 122.820 -0.066 0.000 1.933 176 A HA -0.182 3.690 4.320 -0.746 0.000 0.218 176 A C 2.236 179.770 177.584 -0.083 0.000 1.175 176 A CA 2.004 54.001 52.037 -0.067 0.000 0.628 176 A CB -0.616 18.343 19.000 -0.069 0.000 0.814 176 A HN 0.516 nan 8.150 nan 0.000 0.444 177 S N -1.054 114.571 115.700 -0.126 0.000 2.582 177 S HA 0.116 4.139 4.470 -0.746 0.000 0.234 177 S C 0.458 174.999 174.600 -0.099 0.000 0.961 177 S CA 0.086 58.210 58.200 -0.127 0.000 0.953 177 S CB -0.651 62.434 63.200 -0.192 0.000 0.800 177 S HN 0.475 nan 8.310 nan 0.000 0.471 178 N N 1.423 120.078 118.700 -0.074 0.000 2.689 178 N HA -0.177 4.116 4.740 -0.746 0.000 0.263 178 N C -0.370 175.119 175.510 -0.036 0.000 0.987 178 N CA 0.913 53.937 53.050 -0.043 0.000 0.782 178 N CB -0.650 37.821 38.487 -0.027 0.000 0.903 178 N HN 0.783 nan 8.380 nan 0.000 0.547 179 E N -0.207 119.963 120.200 -0.049 0.000 2.281 179 E HA 0.424 4.326 4.350 -0.746 0.000 0.257 179 E C 0.053 176.687 176.600 0.057 0.000 0.971 179 E CA -0.754 55.642 56.400 -0.007 0.000 0.839 179 E CB 0.767 30.421 29.700 -0.078 0.000 1.238 179 E HN 0.362 nan 8.360 nan 0.000 0.412 180 N N -0.055 118.711 118.700 0.111 0.000 2.424 180 N HA 0.286 4.578 4.740 -0.746 0.000 0.257 180 N C -1.198 174.421 175.510 0.182 0.000 1.250 180 N CA 0.087 53.208 53.050 0.119 0.000 0.946 180 N CB 0.711 39.258 38.487 0.100 0.000 1.175 180 N HN 0.488 nan 8.380 nan 0.000 0.477 181 A N 1.755 124.657 122.820 0.136 0.000 2.483 181 A HA 0.292 4.164 4.320 -0.746 0.000 0.238 181 A C -2.040 175.641 177.584 0.161 0.000 1.070 181 A CA -0.766 51.362 52.037 0.152 0.000 0.770 181 A CB -0.606 18.450 19.000 0.094 0.000 1.008 181 A HN 0.689 nan 8.150 nan 0.000 0.497 182 P HA 0.443 nan 4.420 nan 0.000 0.278 182 P C 0.243 177.544 177.300 0.002 0.000 1.238 182 P CA 0.138 63.245 63.100 0.012 0.000 0.794 182 P CB 1.484 33.165 31.700 -0.031 0.000 0.955 183 G N -0.010 108.763 108.800 -0.044 0.000 3.217 183 G HA2 0.465 3.978 3.960 -0.746 0.000 0.213 183 G HA3 0.465 3.978 3.960 -0.746 0.000 0.213 183 G C 0.894 175.812 174.900 0.030 0.000 1.294 183 G CA -0.079 45.018 45.100 -0.004 0.000 0.987 183 G HN 0.380 nan 8.290 nan 0.000 0.584 184 A N -0.271 122.582 122.820 0.054 0.000 1.940 184 A HA -0.068 3.804 4.320 -0.746 0.000 0.219 184 A C 1.878 179.484 177.584 0.037 0.000 1.176 184 A CA 2.426 54.526 52.037 0.105 0.000 0.631 184 A CB -0.618 18.442 19.000 0.100 0.000 0.814 184 A HN 0.487 nan 8.150 nan 0.000 0.446 185 D N -0.368 120.018 120.400 -0.024 0.000 2.149 185 D HA -0.135 4.057 4.640 -0.746 0.000 0.198 185 D C 1.839 178.057 176.300 -0.136 0.000 0.990 185 D CA 1.680 55.637 54.000 -0.072 0.000 0.839 185 D CB -0.208 40.550 40.800 -0.069 0.000 0.948 185 D HN 0.562 nan 8.370 nan 0.000 0.460 186 E N -0.371 119.715 120.200 -0.190 0.000 2.060 186 E HA 0.013 3.915 4.350 -0.746 0.000 0.189 186 E C 1.725 178.201 176.600 -0.207 0.000 0.974 186 E CA 0.117 56.318 56.400 -0.331 0.000 0.808 186 E CB -0.407 28.909 29.700 -0.641 0.000 0.768 186 E HN 0.229 nan 8.360 nan 0.000 0.453 187 F N 0.691 120.521 119.950 -0.201 0.000 2.084 187 F HA -0.152 3.893 4.527 -0.803 0.000 0.296 187 F C 1.973 177.673 175.800 -0.167 0.000 1.111 187 F CA 0.937 58.852 58.000 -0.141 0.000 1.224 187 F CB -0.310 38.688 39.000 -0.003 0.000 0.991 187 F HN 0.065 nan 8.300 nan 0.000 0.471 188 L N 1.250 122.452 121.223 -0.035 0.000 1.989 188 L HA -0.107 3.786 4.340 -0.746 0.000 0.211 188 L C -0.790 175.878 176.870 -0.337 0.000 1.071 188 L CA 2.273 57.009 54.840 -0.173 0.000 0.749 188 L CB -2.024 39.989 42.059 -0.076 0.000 0.890 188 L HN 0.006 nan 8.230 nan 0.000 0.431 189 P HA -0.144 nan 4.420 nan 0.000 0.216 189 P C 2.060 179.137 177.300 -0.371 0.000 1.150 189 P CA 1.423 64.326 63.100 -0.328 0.000 0.843 189 P CB -0.037 31.507 31.700 -0.261 0.000 0.787 190 V N -0.716 118.886 119.914 -0.521 0.000 2.453 190 V HA -0.178 3.495 4.120 -0.746 0.000 0.247 190 V C 2.354 178.055 176.094 -0.654 0.000 1.048 190 V CA 1.298 63.134 62.300 -0.774 0.000 1.049 190 V CB -1.148 30.023 31.823 -1.087 0.000 0.672 190 V HN 0.054 nan 8.190 nan 0.000 0.457 191 L N 0.050 120.860 121.223 -0.689 0.000 2.083 191 L HA -0.099 3.793 4.340 -0.746 0.000 0.209 191 L C 2.128 178.821 176.870 -0.295 0.000 1.083 191 L CA 1.849 56.359 54.840 -0.550 0.000 0.752 191 L CB -0.462 41.207 42.059 -0.650 0.000 0.899 191 L HN 0.221 nan 8.230 nan 0.000 0.433 192 I N -1.684 118.729 120.570 -0.263 0.000 2.179 192 I HA -0.336 3.386 4.170 -0.746 0.000 0.242 192 I C 2.361 178.436 176.117 -0.070 0.000 1.088 192 I CA 1.694 62.907 61.300 -0.145 0.000 1.357 192 I CB -0.521 37.359 38.000 -0.200 0.000 1.051 192 I HN 0.318 nan 8.210 nan 0.000 0.409 193 Y N 1.082 121.254 120.300 -0.213 0.000 2.145 193 Y HA -0.234 3.865 4.550 -0.752 0.000 0.286 193 Y C 2.470 178.318 175.900 -0.087 0.000 1.145 193 Y CA 1.623 59.645 58.100 -0.130 0.000 1.148 193 Y CB -0.264 38.111 38.460 -0.143 0.000 0.981 193 Y HN -0.140 nan 8.280 nan 0.000 0.507 194 V N -0.551 119.352 119.914 -0.019 0.000 2.407 194 V HA -0.309 3.363 4.120 -0.746 0.000 0.248 194 V C 2.195 178.248 176.094 -0.069 0.000 1.055 194 V CA 2.416 64.701 62.300 -0.025 0.000 1.049 194 V CB -0.893 30.893 31.823 -0.061 0.000 0.662 194 V HN 0.494 nan 8.190 nan 0.000 0.455 195 T N -0.092 114.412 114.554 -0.083 0.000 2.812 195 T HA 0.002 3.904 4.350 -0.746 0.000 0.264 195 T C 1.823 176.478 174.700 -0.074 0.000 1.042 195 T CA 1.299 63.367 62.100 -0.054 0.000 1.140 195 T CB -0.151 68.695 68.868 -0.038 0.000 0.870 195 T HN 0.316 nan 8.240 nan 0.000 0.445 196 I N 0.867 121.367 120.570 -0.116 0.000 2.142 196 I HA -0.181 3.542 4.170 -0.746 0.000 0.240 196 I C 2.566 178.559 176.117 -0.207 0.000 1.078 196 I CA 1.122 62.326 61.300 -0.160 0.000 1.343 196 I CB -0.238 37.654 38.000 -0.180 0.000 1.046 196 I HN 0.068 nan 8.210 nan 0.000 0.405 197 K N 0.910 121.149 120.400 -0.268 0.000 2.097 197 K HA -0.096 3.777 4.320 -0.746 0.000 0.206 197 K C 2.126 178.658 176.600 -0.114 0.000 1.049 197 K CA 1.602 57.750 56.287 -0.231 0.000 0.933 197 K CB -0.500 31.829 32.500 -0.285 0.000 0.717 197 K HN 0.343 nan 8.250 nan 0.000 0.442 198 A N 1.442 124.220 122.820 -0.070 0.000 1.970 198 A HA -0.126 3.747 4.320 -0.746 0.000 0.216 198 A C 0.805 178.385 177.584 -0.005 0.000 1.170 198 A CA 0.657 52.685 52.037 -0.015 0.000 0.645 198 A CB -0.535 18.475 19.000 0.017 0.000 0.816 198 A HN 0.460 nan 8.150 nan 0.000 0.447 199 N N -0.335 118.343 118.700 -0.037 0.000 2.678 199 N HA -0.109 4.184 4.740 -0.746 0.000 0.268 199 N C -2.625 172.947 175.510 0.102 0.000 1.010 199 N CA 0.804 53.836 53.050 -0.031 0.000 0.784 199 N CB -0.745 37.630 38.487 -0.187 0.000 0.905 199 N HN 0.327 nan 8.380 nan 0.000 0.552 200 P HA 0.234 nan 4.420 nan 0.000 0.271 200 P C -2.517 174.920 177.300 0.228 0.000 1.220 200 P CA -1.025 62.172 63.100 0.161 0.000 0.768 200 P CB 0.306 32.087 31.700 0.136 0.000 0.848 201 P HA 0.046 nan 4.420 nan 0.000 0.268 201 P C -0.115 177.308 177.300 0.205 0.000 1.205 201 P CA 0.395 63.622 63.100 0.210 0.000 0.771 201 P CB 0.121 31.878 31.700 0.095 0.000 0.858 202 Q N -0.312 119.601 119.800 0.189 0.000 2.468 202 Q HA -0.224 3.668 4.340 -0.746 0.000 0.289 202 Q C 0.605 176.737 176.000 0.221 0.000 1.299 202 Q CA -0.131 55.789 55.803 0.195 0.000 0.838 202 Q CB -1.756 27.138 28.738 0.260 0.000 1.195 202 Q HN 0.386 nan 8.270 nan 0.000 0.456 203 L N -0.680 120.669 121.223 0.211 0.000 2.056 203 L HA -0.153 3.740 4.340 -0.746 0.000 0.207 203 L C 2.153 179.128 176.870 0.174 0.000 1.078 203 L CA 2.708 57.664 54.840 0.193 0.000 0.749 203 L CB -0.293 41.864 42.059 0.162 0.000 0.901 203 L HN 0.521 nan 8.230 nan 0.000 0.433 204 H N -0.988 118.128 119.070 0.077 0.000 2.290 204 H HA -0.133 3.975 4.556 -0.747 0.000 0.298 204 H C 2.227 177.574 175.328 0.031 0.000 1.087 204 H CA 2.186 58.261 56.048 0.044 0.000 1.291 204 H CB -0.231 29.543 29.762 0.020 0.000 1.369 204 H HN 0.395 nan 8.280 nan 0.000 0.492 205 S N 0.038 115.699 115.700 -0.064 0.000 2.382 205 S HA -0.138 3.884 4.470 -0.746 0.000 0.228 205 S C 1.972 176.506 174.600 -0.109 0.000 1.027 205 S CA 0.943 58.970 58.200 -0.289 0.000 0.991 205 S CB -0.202 62.623 63.200 -0.624 0.000 0.823 205 S HN 0.521 nan 8.310 nan 0.000 0.469 206 N N 1.495 120.304 118.700 0.181 0.000 2.120 206 N HA 0.004 4.296 4.740 -0.746 0.000 0.188 206 N C 1.704 177.460 175.510 0.410 0.000 1.024 206 N CA 0.987 54.316 53.050 0.465 0.000 0.852 206 N CB -0.343 38.396 38.487 0.421 0.000 1.003 206 N HN 0.360 nan 8.380 nan 0.000 0.424 207 L N 0.880 122.259 121.223 0.259 0.000 2.056 207 L HA -0.100 3.792 4.340 -0.746 0.000 0.207 207 L C 2.439 179.498 176.870 0.315 0.000 1.078 207 L CA 0.744 55.765 54.840 0.301 0.000 0.749 207 L CB -0.547 41.553 42.059 0.069 0.000 0.901 207 L HN 0.130 nan 8.230 nan 0.000 0.433 208 L N -1.137 120.142 121.223 0.094 0.000 2.046 208 L HA -0.280 3.613 4.340 -0.746 0.000 0.208 208 L C 2.715 179.696 176.870 0.185 0.000 1.077 208 L CA 1.486 56.360 54.840 0.056 0.000 0.747 208 L CB -0.542 41.441 42.059 -0.127 0.000 0.896 208 L HN 0.230 nan 8.230 nan 0.000 0.432 209 Y N 0.592 120.990 120.300 0.163 0.000 2.181 209 Y HA -0.251 3.850 4.550 -0.748 0.000 0.288 209 Y C 2.313 178.414 175.900 0.335 0.000 1.146 209 Y CA 1.539 59.845 58.100 0.342 0.000 1.164 209 Y CB -0.158 38.579 38.460 0.461 0.000 0.982 209 Y HN 0.037 nan 8.280 nan 0.000 0.515 210 I N 0.297 121.023 120.570 0.261 0.000 2.179 210 I HA -0.335 3.388 4.170 -0.746 0.000 0.242 210 I C 2.673 178.712 176.117 -0.130 0.000 1.088 210 I CA 1.887 63.204 61.300 0.030 0.000 1.357 210 I CB -0.571 37.484 38.000 0.091 0.000 1.051 210 I HN 0.324 nan 8.210 nan 0.000 0.409 211 Q N 1.241 121.036 119.800 -0.008 0.000 2.084 211 Q HA -0.226 3.667 4.340 -0.746 0.000 0.202 211 Q C 2.378 178.309 176.000 -0.117 0.000 0.978 211 Q CA 1.617 57.391 55.803 -0.049 0.000 0.844 211 Q CB 0.038 28.907 28.738 0.219 0.000 0.898 211 Q HN 0.426 nan 8.270 nan 0.000 0.426 212 R N -1.238 119.161 120.500 -0.168 0.000 2.075 212 R HA -0.109 3.783 4.340 -0.746 0.000 0.232 212 R C 1.315 177.252 176.300 -0.605 0.000 1.126 212 R CA 1.621 57.456 56.100 -0.441 0.000 0.963 212 R CB 0.049 29.957 30.300 -0.654 0.000 0.858 212 R HN 0.384 nan 8.270 nan 0.000 0.435 213 Y N -0.844 119.372 120.300 -0.141 0.000 2.426 213 Y HA 0.209 4.312 4.550 -0.745 0.000 0.249 213 Y C 0.522 176.412 175.900 -0.016 0.000 1.103 213 Y CA -0.854 57.169 58.100 -0.129 0.000 1.256 213 Y CB 0.467 38.738 38.460 -0.315 0.000 1.208 213 Y HN -0.163 nan 8.280 nan 0.000 0.519 214 R N 2.256 122.759 120.500 0.005 0.000 2.570 214 R HA 0.064 3.956 4.340 -0.746 0.000 0.277 214 R C -0.111 176.228 176.300 0.065 0.000 1.039 214 R CA -0.125 55.974 56.100 -0.001 0.000 1.065 214 R CB 0.282 30.511 30.300 -0.118 0.000 0.964 214 R HN 0.080 nan 8.270 nan 0.000 0.428 215 R N 3.602 124.130 120.500 0.048 0.000 2.501 215 R HA -0.123 3.769 4.340 -0.746 0.000 0.319 215 R C 0.946 177.263 176.300 0.029 0.000 0.913 215 R CA 1.077 57.210 56.100 0.054 0.000 1.104 215 R CB 0.195 30.430 30.300 -0.107 0.000 0.901 215 R HN 0.875 nan 8.270 nan 0.000 0.407 216 E N 1.648 121.885 120.200 0.062 0.000 2.160 216 E HA -0.233 3.670 4.350 -0.746 0.000 0.195 216 E C 1.242 177.839 176.600 -0.004 0.000 0.991 216 E CA 1.759 58.166 56.400 0.012 0.000 0.810 216 E CB -0.069 29.641 29.700 0.016 0.000 0.742 216 E HN 0.608 nan 8.360 nan 0.000 0.466 217 S N 0.466 116.166 115.700 -0.000 0.000 2.507 217 S HA -0.030 3.993 4.470 -0.746 0.000 0.235 217 S C 1.553 176.143 174.600 -0.016 0.000 0.988 217 S CA 0.552 58.746 58.200 -0.008 0.000 0.944 217 S CB 0.051 63.245 63.200 -0.009 0.000 0.762 217 S HN 0.135 nan 8.310 nan 0.000 0.526 218 K N 0.171 120.556 120.400 -0.025 0.000 2.367 218 K HA 0.336 4.209 4.320 -0.746 0.000 0.195 218 K C 0.197 176.774 176.600 -0.037 0.000 1.060 218 K CA -0.134 56.135 56.287 -0.031 0.000 1.022 218 K CB -0.314 32.160 32.500 -0.044 0.000 0.894 218 K HN 0.332 nan 8.250 nan 0.000 0.540 219 L N 3.097 124.288 121.223 -0.053 0.000 2.437 219 L HA 0.102 3.995 4.340 -0.746 0.000 0.243 219 L C -0.384 176.473 176.870 -0.021 0.000 1.346 219 L CA -0.360 54.436 54.840 -0.074 0.000 1.233 219 L CB -0.569 41.405 42.059 -0.142 0.000 1.436 219 L HN -0.082 nan 8.230 nan 0.000 0.416 220 V N -0.298 119.618 119.914 0.003 0.000 3.206 220 V HA 1.037 4.709 4.120 -0.746 0.000 0.305 220 V C 0.507 176.622 176.094 0.035 0.000 1.257 220 V CA -0.232 62.079 62.300 0.018 0.000 1.057 220 V CB 0.955 32.783 31.823 0.007 0.000 1.075 220 V HN 0.696 nan 8.190 nan 0.000 0.443 221 G N 0.548 109.367 108.800 0.031 0.000 2.547 221 G HA2 -0.301 3.212 3.960 -0.746 0.000 0.271 221 G HA3 -0.301 3.212 3.960 -0.746 0.000 0.271 221 G C 0.758 175.690 174.900 0.053 0.000 1.209 221 G CA 1.145 46.261 45.100 0.028 0.000 0.959 221 G HN 1.408 nan 8.290 nan 0.000 0.563 222 E N 0.367 120.609 120.200 0.071 0.000 2.110 222 E HA -0.008 3.895 4.350 -0.746 0.000 0.193 222 E C 2.972 179.734 176.600 0.269 0.000 0.988 222 E CA 1.727 58.209 56.400 0.136 0.000 0.804 222 E CB -0.405 29.410 29.700 0.193 0.000 0.745 222 E HN 0.863 nan 8.360 nan 0.000 0.458 223 A N 1.386 124.336 122.820 0.215 0.000 1.892 223 A HA -0.200 3.673 4.320 -0.746 0.000 0.218 223 A C 2.411 180.129 177.584 0.224 0.000 1.188 223 A CA 2.116 54.284 52.037 0.219 0.000 0.631 223 A CB -0.871 18.195 19.000 0.110 0.000 0.822 223 A HN 0.404 nan 8.150 nan 0.000 0.447 224 A N -1.789 121.125 122.820 0.156 0.000 1.933 224 A HA -0.098 3.775 4.320 -0.746 0.000 0.218 224 A C 2.140 179.831 177.584 0.178 0.000 1.175 224 A CA 1.731 53.870 52.037 0.171 0.000 0.628 224 A CB -0.776 18.289 19.000 0.108 0.000 0.814 224 A HN 0.764 nan 8.150 nan 0.000 0.444 225 Y N -0.448 119.830 120.300 -0.036 0.000 2.114 225 Y HA -0.203 4.321 4.550 -0.042 0.000 0.284 225 Y C 1.910 177.666 175.900 -0.240 0.000 1.143 225 Y CA 1.880 59.852 58.100 -0.214 0.000 1.135 225 Y CB -0.577 37.615 38.460 -0.446 0.000 0.980 225 Y HN 0.288 nan 8.280 nan 0.000 0.499 226 F N -1.544 118.400 119.950 -0.011 0.000 2.186 226 F HA -0.164 3.961 4.527 -0.670 0.000 0.299 226 F C 2.199 178.019 175.800 0.033 0.000 1.090 226 F CA 1.197 59.158 58.000 -0.065 0.000 1.307 226 F CB -0.791 38.239 39.000 0.050 0.000 1.019 226 F HN 0.113 nan 8.300 nan 0.000 0.489 227 F N 1.226 121.247 119.950 0.120 0.000 2.126 227 F HA -0.236 3.846 4.527 -0.741 0.000 0.299 227 F C 2.446 178.256 175.800 0.018 0.000 1.096 227 F CA 1.993 60.040 58.000 0.078 0.000 1.255 227 F CB -0.990 38.053 39.000 0.072 0.000 0.997 227 F HN -0.184 nan 8.300 nan 0.000 0.479 228 T N 0.511 115.043 114.554 -0.038 0.000 2.788 228 T HA -0.195 3.708 4.350 -0.746 0.000 0.268 228 T C 1.868 176.448 174.700 -0.201 0.000 1.044 228 T CA 1.479 63.494 62.100 -0.141 0.000 1.139 228 T CB -0.426 68.391 68.868 -0.086 0.000 0.867 228 T HN 0.366 nan 8.240 nan 0.000 0.454 229 N N 0.833 119.396 118.700 -0.229 0.000 2.069 229 N HA -0.043 4.249 4.740 -0.746 0.000 0.191 229 N C 1.964 177.431 175.510 -0.073 0.000 1.031 229 N CA 1.165 54.138 53.050 -0.129 0.000 0.852 229 N CB -0.233 38.273 38.487 0.031 0.000 1.018 229 N HN 0.336 nan 8.380 nan 0.000 0.423 230 I N 1.380 121.901 120.570 -0.081 0.000 2.394 230 I HA -0.186 3.537 4.170 -0.746 0.000 0.251 230 I C 2.055 178.067 176.117 -0.176 0.000 1.136 230 I CA 0.621 61.857 61.300 -0.106 0.000 1.425 230 I CB 0.097 38.060 38.000 -0.061 0.000 1.079 230 I HN 0.086 nan 8.210 nan 0.000 0.425 231 L N 0.113 121.151 121.223 -0.308 0.000 2.046 231 L HA -0.223 3.669 4.340 -0.746 0.000 0.208 231 L C 2.771 179.579 176.870 -0.103 0.000 1.077 231 L CA 1.703 56.397 54.840 -0.244 0.000 0.747 231 L CB -0.754 41.120 42.059 -0.309 0.000 0.896 231 L HN 0.397 nan 8.230 nan 0.000 0.432 232 S N -0.061 115.584 115.700 -0.091 0.000 2.371 232 S HA -0.124 3.898 4.470 -0.746 0.000 0.224 232 S C 2.213 176.821 174.600 0.015 0.000 1.029 232 S CA 0.698 58.880 58.200 -0.030 0.000 0.978 232 S CB -0.427 62.746 63.200 -0.044 0.000 0.833 232 S HN 0.325 nan 8.310 nan 0.000 0.466 233 A N 2.137 124.946 122.820 -0.017 0.000 1.873 233 A HA -0.211 3.661 4.320 -0.746 0.000 0.218 233 A C 2.223 179.849 177.584 0.071 0.000 1.193 233 A CA 1.940 53.985 52.037 0.014 0.000 0.629 233 A CB -1.229 17.746 19.000 -0.042 0.000 0.826 233 A HN 0.717 nan 8.150 nan 0.000 0.447 234 E N -0.439 119.780 120.200 0.031 0.000 2.048 234 E HA -0.253 3.650 4.350 -0.746 0.000 0.202 234 E C 2.310 178.948 176.600 0.064 0.000 1.021 234 E CA 1.710 58.140 56.400 0.050 0.000 0.825 234 E CB -0.276 29.449 29.700 0.041 0.000 0.756 234 E HN 0.565 nan 8.360 nan 0.000 0.454 235 S N -0.523 115.212 115.700 0.058 0.000 2.365 235 S HA -0.219 3.803 4.470 -0.746 0.000 0.225 235 S C 1.800 176.436 174.600 0.060 0.000 1.039 235 S CA 1.565 59.796 58.200 0.052 0.000 1.033 235 S CB -0.609 62.620 63.200 0.047 0.000 0.887 235 S HN 0.450 nan 8.310 nan 0.000 0.447 236 F N 1.725 121.658 119.950 -0.027 0.000 2.095 236 F HA -0.067 4.015 4.527 -0.742 0.000 0.298 236 F C 1.892 177.678 175.800 -0.024 0.000 1.104 236 F CA 1.826 59.809 58.000 -0.029 0.000 1.232 236 F CB -0.432 38.547 39.000 -0.036 0.000 0.987 236 F HN 0.246 nan 8.300 nan 0.000 0.475 237 I N -0.635 120.002 120.570 0.112 0.000 2.179 237 I HA -0.327 3.396 4.170 -0.746 0.000 0.242 237 I C 2.493 178.575 176.117 -0.057 0.000 1.088 237 I CA 1.475 62.794 61.300 0.032 0.000 1.357 237 I CB -0.856 37.190 38.000 0.077 0.000 1.051 237 I HN 0.035 nan 8.210 nan 0.000 0.409 238 S N 0.791 116.470 115.700 -0.035 0.000 2.392 238 S HA -0.172 3.850 4.470 -0.746 0.000 0.232 238 S C 1.461 176.009 174.600 -0.087 0.000 1.041 238 S CA 1.403 59.575 58.200 -0.046 0.000 1.026 238 S CB -0.338 62.843 63.200 -0.032 0.000 0.845 238 S HN 0.460 nan 8.310 nan 0.000 0.465 239 N N 0.576 119.182 118.700 -0.157 0.000 2.235 239 N HA 0.253 4.546 4.740 -0.746 0.000 0.209 239 N C -0.214 175.117 175.510 -0.298 0.000 1.122 239 N CA 0.018 52.950 53.050 -0.198 0.000 0.845 239 N CB 0.236 38.607 38.487 -0.193 0.000 1.004 239 N HN 0.391 nan 8.380 nan 0.000 0.499 240 I N 2.663 123.048 120.570 -0.308 0.000 2.668 240 I HA -0.132 3.590 4.170 -0.746 0.000 0.285 240 I C 0.351 176.318 176.117 -0.249 0.000 1.168 240 I CA 0.473 61.575 61.300 -0.331 0.000 1.424 240 I CB 0.291 38.191 38.000 -0.167 0.000 1.377 240 I HN 0.147 nan 8.210 nan 0.000 0.560 241 D N 4.991 125.130 120.400 -0.435 0.000 2.801 241 D HA 0.458 4.651 4.640 -0.746 0.000 0.277 241 D C 0.616 176.239 176.300 -1.128 0.000 1.125 241 D CA -0.446 53.123 54.000 -0.719 0.000 1.102 241 D CB 0.576 41.141 40.800 -0.391 0.000 1.400 241 D HN 0.318 nan 8.370 nan 0.000 0.601 242 A N -0.304 121.821 122.820 -1.157 0.000 1.877 242 A HA -0.177 3.695 4.320 -0.746 0.000 0.216 242 A C 1.958 179.372 177.584 -0.283 0.000 1.186 242 A CA 2.620 54.246 52.037 -0.685 0.000 0.620 242 A CB -0.935 17.897 19.000 -0.280 0.000 0.822 242 A HN 0.646 nan 8.150 nan 0.000 0.443 243 K N 0.573 120.838 120.400 -0.224 0.000 2.097 243 K HA -0.119 3.754 4.320 -0.746 0.000 0.205 243 K C 1.987 178.543 176.600 -0.074 0.000 1.050 243 K CA 2.015 58.236 56.287 -0.110 0.000 0.938 243 K CB -0.298 32.148 32.500 -0.090 0.000 0.718 243 K HN 0.510 nan 8.250 nan 0.000 0.442 244 S N 0.750 116.372 115.700 -0.130 0.000 2.489 244 S HA -0.054 3.968 4.470 -0.746 0.000 0.228 244 S C 1.588 176.258 174.600 0.117 0.000 0.995 244 S CA 0.613 58.782 58.200 -0.050 0.000 0.934 244 S CB -0.613 62.415 63.200 -0.287 0.000 0.771 244 S HN 0.557 nan 8.310 nan 0.000 0.522 245 I N -2.678 117.921 120.570 0.049 0.000 3.856 245 I HA 0.474 4.197 4.170 -0.746 0.000 0.330 245 I C -0.160 176.030 176.117 0.121 0.000 1.546 245 I CA -0.684 60.707 61.300 0.151 0.000 1.132 245 I CB -0.205 37.913 38.000 0.197 0.000 1.157 245 I HN 0.006 nan 8.210 nan 0.000 0.440 246 S N 1.623 117.367 115.700 0.073 0.000 3.524 246 S HA -0.118 3.904 4.470 -0.746 0.000 0.377 246 S C -0.168 174.483 174.600 0.084 0.000 0.949 246 S CA 0.652 58.891 58.200 0.065 0.000 1.264 246 S CB -1.553 61.689 63.200 0.069 0.000 0.918 246 S HN 0.558 nan 8.310 nan 0.000 0.517 247 L N 1.208 122.480 121.223 0.081 0.000 2.370 247 L HA 0.486 4.379 4.340 -0.746 0.000 0.266 247 L C 0.174 177.089 176.870 0.074 0.000 1.002 247 L CA -1.218 53.691 54.840 0.114 0.000 0.818 247 L CB 1.176 43.369 42.059 0.223 0.000 1.325 247 L HN 0.148 nan 8.230 nan 0.000 0.418 248 D N 1.916 122.359 120.400 0.071 0.000 2.419 248 D HA -0.038 4.155 4.640 -0.746 0.000 0.236 248 D C 0.812 177.154 176.300 0.070 0.000 1.165 248 D CA -0.129 53.902 54.000 0.051 0.000 0.882 248 D CB 1.094 41.918 40.800 0.040 0.000 1.201 248 D HN 0.511 nan 8.370 nan 0.000 0.443 249 E N 1.070 121.299 120.200 0.047 0.000 2.065 249 E HA -0.255 3.647 4.350 -0.746 0.000 0.201 249 E C 1.866 178.521 176.600 0.092 0.000 1.016 249 E CA 1.736 58.174 56.400 0.063 0.000 0.818 249 E CB -0.177 29.542 29.700 0.032 0.000 0.749 249 E HN 0.614 nan 8.360 nan 0.000 0.453 250 A N 1.077 123.928 122.820 0.051 0.000 1.929 250 A HA -0.189 3.684 4.320 -0.746 0.000 0.216 250 A C 2.073 179.664 177.584 0.012 0.000 1.176 250 A CA 1.476 53.529 52.037 0.027 0.000 0.628 250 A CB -0.392 18.615 19.000 0.011 0.000 0.816 250 A HN 0.262 nan 8.150 nan 0.000 0.444 251 E N -1.244 118.972 120.200 0.027 0.000 2.077 251 E HA -0.196 3.706 4.350 -0.746 0.000 0.193 251 E C 1.723 178.301 176.600 -0.037 0.000 0.989 251 E CA 1.285 57.684 56.400 -0.002 0.000 0.800 251 E CB -0.238 29.481 29.700 0.030 0.000 0.746 251 E HN 0.600 nan 8.360 nan 0.000 0.452 252 F N 1.715 121.602 119.950 -0.105 0.000 2.102 252 F HA -0.172 3.907 4.527 -0.746 0.000 0.298 252 F C 2.187 177.862 175.800 -0.208 0.000 1.105 252 F CA 1.803 59.716 58.000 -0.145 0.000 1.239 252 F CB -0.113 38.870 39.000 -0.028 0.000 0.991 252 F HN -0.017 nan 8.300 nan 0.000 0.474 253 E N 0.513 120.649 120.200 -0.106 0.000 2.150 253 E HA -0.174 3.729 4.350 -0.746 0.000 0.193 253 E C 2.178 178.629 176.600 -0.248 0.000 0.985 253 E CA 0.883 57.174 56.400 -0.182 0.000 0.814 253 E CB -0.302 29.391 29.700 -0.013 0.000 0.752 253 E HN 0.179 nan 8.360 nan 0.000 0.466 254 K N 0.603 120.877 120.400 -0.210 0.000 2.057 254 K HA -0.117 3.756 4.320 -0.746 0.000 0.206 254 K C 1.487 177.901 176.600 -0.310 0.000 1.050 254 K CA 1.067 57.234 56.287 -0.200 0.000 0.935 254 K CB -0.173 32.246 32.500 -0.134 0.000 0.715 254 K HN 0.123 nan 8.250 nan 0.000 0.439 255 N N 0.706 119.099 118.700 -0.511 0.000 2.120 255 N HA -0.131 4.161 4.740 -0.746 0.000 0.188 255 N C 1.844 176.886 175.510 -0.779 0.000 1.024 255 N CA 1.217 53.772 53.050 -0.825 0.000 0.852 255 N CB -0.158 37.368 38.487 -1.601 0.000 1.003 255 N HN 0.232 nan 8.380 nan 0.000 0.424 256 M N 1.023 120.172 119.600 -0.752 0.000 2.159 256 M HA -0.057 3.976 4.480 -0.746 0.000 0.263 256 M C 1.771 177.941 176.300 -0.217 0.000 1.063 256 M CA 1.097 56.148 55.300 -0.414 0.000 1.110 256 M CB -0.819 31.507 32.600 -0.457 0.000 1.374 256 M HN 0.064 nan 8.290 nan 0.000 0.411 257 E N 0.364 120.437 120.200 -0.212 0.000 2.051 257 E HA -0.091 3.812 4.350 -0.746 0.000 0.192 257 E C 2.159 178.703 176.600 -0.094 0.000 0.991 257 E CA 1.224 57.550 56.400 -0.124 0.000 0.799 257 E CB -0.215 29.420 29.700 -0.108 0.000 0.748 257 E HN 0.402 nan 8.360 nan 0.000 0.449 258 S N 0.776 116.408 115.700 -0.113 0.000 2.399 258 S HA -0.100 3.922 4.470 -0.746 0.000 0.231 258 S C 1.996 176.575 174.600 -0.036 0.000 1.022 258 S CA 0.904 59.063 58.200 -0.069 0.000 0.983 258 S CB -0.069 63.087 63.200 -0.074 0.000 0.803 258 S HN 0.377 nan 8.310 nan 0.000 0.480 259 A N 2.093 124.893 122.820 -0.033 0.000 1.898 259 A HA -0.053 3.820 4.320 -0.746 0.000 0.216 259 A C 2.126 179.714 177.584 0.005 0.000 1.181 259 A CA 0.962 53.014 52.037 0.024 0.000 0.620 259 A CB -0.383 18.676 19.000 0.097 0.000 0.819 259 A HN 0.412 nan 8.150 nan 0.000 0.442 260 R N -0.370 120.122 120.500 -0.013 0.000 2.120 260 R HA -0.037 3.855 4.340 -0.746 0.000 0.234 260 R C 2.350 178.648 176.300 -0.005 0.000 1.123 260 R CA 1.036 57.131 56.100 -0.008 0.000 0.975 260 R CB -0.402 29.887 30.300 -0.017 0.000 0.866 260 R HN 0.510 nan 8.270 nan 0.000 0.446 261 A N 1.577 124.390 122.820 -0.011 0.000 1.898 261 A HA -0.071 3.802 4.320 -0.746 0.000 0.216 261 A C 1.167 178.751 177.584 0.000 0.000 1.181 261 A CA 0.634 52.667 52.037 -0.008 0.000 0.620 261 A CB -0.149 18.843 19.000 -0.014 0.000 0.819 261 A HN 0.149 nan 8.150 nan 0.000 0.442 262 R N 0.000 120.502 120.500 0.003 0.000 2.786 262 R HA 0.000 3.893 4.340 -0.746 0.000 0.208 262 R CA 0.000 56.105 56.100 0.009 0.000 0.921 262 R CB 0.000 30.307 30.300 0.012 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535