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_C 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 0.000 176.313 176.300 0.021 0.000 1.140 17 M CA 0.000 55.318 55.300 0.030 0.000 0.988 17 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 18 R N 1.029 121.532 120.500 0.004 0.000 2.276 18 R HA 0.136 4.478 4.340 0.003 0.000 0.203 18 R C 0.652 176.957 176.300 0.010 0.000 1.017 18 R CA 0.441 56.545 56.100 0.005 0.000 1.010 18 R CB 0.289 30.589 30.300 -0.000 0.000 0.900 18 R HN 0.087 nan 8.270 nan 0.000 0.469 19 K N 1.337 121.742 120.400 0.009 0.000 2.436 19 K HA -0.007 4.314 4.320 0.003 0.000 0.275 19 K C -1.614 174.989 176.600 0.006 0.000 0.999 19 K CA -0.920 55.366 56.287 -0.001 0.000 0.980 19 K CB 0.580 33.071 32.500 -0.015 0.000 0.919 19 K HN -0.051 nan 8.250 nan 0.000 0.484 20 P HA -0.171 nan 4.420 nan 0.000 0.216 20 P C 1.095 178.396 177.300 0.001 0.000 1.150 20 P CA 1.347 64.450 63.100 0.003 0.000 0.837 20 P CB 0.135 31.834 31.700 -0.001 0.000 0.786 21 S N 0.381 116.074 115.700 -0.011 0.000 2.399 21 S HA -0.040 4.432 4.470 0.003 0.000 0.231 21 S C 2.121 176.698 174.600 -0.039 0.000 1.022 21 S CA 1.057 59.242 58.200 -0.025 0.000 0.983 21 S CB -1.251 61.926 63.200 -0.040 0.000 0.803 21 S HN 0.186 nan 8.310 nan 0.000 0.480 22 A N 1.312 124.129 122.820 -0.004 0.000 2.251 22 A HA 0.533 4.855 4.320 0.003 0.000 0.209 22 A C 2.122 179.752 177.584 0.076 0.000 1.187 22 A CA 0.599 52.654 52.037 0.031 0.000 0.823 22 A CB -1.320 17.756 19.000 0.126 0.000 0.846 22 A HN 0.578 nan 8.150 nan 0.000 0.486 23 G N 0.696 109.526 108.800 0.051 0.000 2.606 23 G HA2 -0.363 3.599 3.960 0.003 0.000 0.221 23 G HA3 -0.363 3.599 3.960 0.003 0.000 0.221 23 G C 1.109 176.071 174.900 0.103 0.000 1.152 23 G CA 1.400 46.541 45.100 0.069 0.000 0.765 23 G HN 0.480 nan 8.290 nan 0.000 0.595 24 D N -0.461 119.995 120.400 0.093 0.000 2.224 24 D HA 0.015 4.657 4.640 0.003 0.000 0.205 24 D C 2.143 178.609 176.300 0.276 0.000 0.965 24 D CA 0.187 54.270 54.000 0.137 0.000 0.852 24 D CB -0.259 40.597 40.800 0.094 0.000 0.947 24 D HN 0.475 nan 8.370 nan 0.000 0.494 25 F N 0.521 120.514 119.950 0.072 0.000 2.146 25 F HA -0.170 4.359 4.527 0.002 0.000 0.298 25 F C 2.388 178.248 175.800 0.100 0.000 1.096 25 F CA 0.283 58.331 58.000 0.080 0.000 1.275 25 F CB 0.193 39.241 39.000 0.080 0.000 1.008 25 F HN -0.178 nan 8.300 nan 0.000 0.480 26 V N 0.178 120.259 119.914 0.277 0.000 2.490 26 V HA -0.315 3.807 4.120 0.003 0.000 0.250 26 V C 2.036 178.232 176.094 0.171 0.000 1.061 26 V CA 1.779 64.178 62.300 0.164 0.000 1.064 26 V CB -0.544 31.339 31.823 0.101 0.000 0.670 26 V HN 0.254 nan 8.190 nan 0.000 0.461 27 K N -0.373 120.133 120.400 0.176 0.000 2.103 27 K HA -0.116 4.206 4.320 0.003 0.000 0.204 27 K C 2.535 179.245 176.600 0.183 0.000 1.052 27 K CA 1.388 57.770 56.287 0.159 0.000 0.945 27 K CB -0.290 32.291 32.500 0.136 0.000 0.722 27 K HN 0.378 nan 8.250 nan 0.000 0.443 28 S N 0.793 116.623 115.700 0.217 0.000 2.368 28 S HA -0.107 4.365 4.470 0.003 0.000 0.225 28 S C 1.855 176.641 174.600 0.309 0.000 1.030 28 S CA 1.080 59.424 58.200 0.240 0.000 0.999 28 S CB -0.176 63.158 63.200 0.225 0.000 0.844 28 S HN 0.193 nan 8.310 nan 0.000 0.459 29 I N 0.825 121.585 120.570 0.317 0.000 2.202 29 I HA -0.109 4.063 4.170 0.003 0.000 0.242 29 I C 2.542 178.816 176.117 0.262 0.000 1.091 29 I CA 1.227 62.759 61.300 0.386 0.000 1.368 29 I CB -0.237 37.996 38.000 0.389 0.000 1.058 29 I HN 0.177 nan 8.210 nan 0.000 0.410 30 K N 0.421 120.959 120.400 0.231 0.000 2.365 30 K HA -0.095 4.227 4.320 0.003 0.000 0.199 30 K C 2.229 178.903 176.600 0.124 0.000 1.045 30 K CA 1.382 57.777 56.287 0.181 0.000 0.962 30 K CB -0.060 32.543 32.500 0.171 0.000 0.759 30 K HN 0.365 nan 8.250 nan 0.000 0.469 31 S N -0.027 115.757 115.700 0.140 0.000 2.446 31 S HA -0.085 4.386 4.470 0.003 0.000 0.225 31 S C 1.777 176.434 174.600 0.094 0.000 1.016 31 S CA 0.102 58.368 58.200 0.109 0.000 0.943 31 S CB -0.277 62.995 63.200 0.121 0.000 0.786 31 S HN 0.335 nan 8.310 nan 0.000 0.508 32 F N 2.598 122.502 119.950 -0.076 0.000 2.186 32 F HA 0.107 4.636 4.527 0.003 0.000 0.299 32 F C 1.721 177.417 175.800 -0.174 0.000 1.090 32 F CA 0.952 58.821 58.000 -0.218 0.000 1.307 32 F CB -0.223 38.355 39.000 -0.703 0.000 1.019 32 F HN 0.133 nan 8.300 nan 0.000 0.489 33 I N 0.034 120.505 120.570 -0.165 0.000 2.361 33 I HA -0.190 3.981 4.170 0.003 0.000 0.251 33 I C 2.295 178.335 176.117 -0.129 0.000 1.133 33 I CA 0.986 62.169 61.300 -0.195 0.000 1.413 33 I CB -1.702 36.262 38.000 -0.060 0.000 1.073 33 I HN 0.075 nan 8.210 nan 0.000 0.424 34 V N -0.359 119.511 119.914 -0.074 0.000 2.725 34 V HA -0.060 4.061 4.120 0.003 0.000 0.247 34 V C 2.470 178.525 176.094 -0.065 0.000 1.058 34 V CA 1.083 63.356 62.300 -0.045 0.000 1.080 34 V CB -0.520 31.298 31.823 -0.009 0.000 0.713 34 V HN 0.297 nan 8.190 nan 0.000 0.465 35 S N -0.022 115.620 115.700 -0.098 0.000 2.382 35 S HA -0.162 4.310 4.470 0.003 0.000 0.228 35 S C 1.778 176.283 174.600 -0.159 0.000 1.027 35 S CA 1.668 59.802 58.200 -0.111 0.000 0.991 35 S CB -0.415 62.726 63.200 -0.098 0.000 0.823 35 S HN 0.564 nan 8.310 nan 0.000 0.469 36 F N 1.972 121.658 119.950 -0.440 0.000 2.102 36 F HA -0.178 4.351 4.527 0.003 0.000 0.298 36 F C 2.852 178.512 175.800 -0.235 0.000 1.105 36 F CA 1.523 59.269 58.000 -0.424 0.000 1.239 36 F CB -0.411 38.243 39.000 -0.577 0.000 0.991 36 F HN 0.286 nan 8.300 nan 0.000 0.474 37 S N 0.270 115.955 115.700 -0.025 0.000 2.370 37 S HA -0.256 4.216 4.470 0.003 0.000 0.226 37 S C 1.730 176.280 174.600 -0.083 0.000 1.033 37 S CA 1.885 60.062 58.200 -0.038 0.000 1.011 37 S CB -0.783 62.406 63.200 -0.018 0.000 0.852 37 S HN 0.431 nan 8.310 nan 0.000 0.457 38 N N 2.251 120.898 118.700 -0.087 0.000 2.520 38 N HA 0.117 4.858 4.740 0.003 0.000 0.185 38 N C 0.109 175.556 175.510 -0.105 0.000 1.068 38 N CA 0.371 53.373 53.050 -0.080 0.000 0.911 38 N CB -0.404 38.046 38.487 -0.061 0.000 0.961 38 N HN 0.469 nan 8.380 nan 0.000 0.446 39 N N 0.540 119.142 118.700 -0.164 0.000 2.482 39 N HA 0.200 4.942 4.740 0.003 0.000 0.260 39 N C -0.411 175.001 175.510 -0.164 0.000 1.236 39 N CA -0.020 52.915 53.050 -0.192 0.000 0.938 39 N CB 0.829 39.123 38.487 -0.322 0.000 1.128 39 N HN 0.060 nan 8.380 nan 0.000 0.448 40 A N 2.315 125.055 122.820 -0.134 0.000 2.320 40 A HA 0.413 4.734 4.320 0.003 0.000 0.287 40 A C -2.050 175.463 177.584 -0.119 0.000 1.181 40 A CA -1.189 50.786 52.037 -0.103 0.000 0.831 40 A CB -0.193 18.763 19.000 -0.073 0.000 1.102 40 A HN 0.414 nan 8.150 nan 0.000 0.513 41 P HA 0.201 nan 4.420 nan 0.000 0.262 41 P C -0.907 176.356 177.300 -0.063 0.000 1.182 41 P CA 0.719 63.768 63.100 -0.085 0.000 0.761 41 P CB 0.402 32.081 31.700 -0.036 0.000 0.795 42 D N 3.251 123.615 120.400 -0.061 0.000 2.365 42 D HA 0.218 4.859 4.640 0.003 0.000 0.235 42 D C -2.049 174.250 176.300 -0.001 0.000 1.368 42 D CA -1.679 52.302 54.000 -0.032 0.000 1.001 42 D CB 0.946 41.718 40.800 -0.047 0.000 1.364 42 D HN -0.017 nan 8.370 nan 0.000 0.577 43 P HA -0.226 nan 4.420 nan 0.000 0.217 43 P C 0.769 178.079 177.300 0.017 0.000 1.158 43 P CA 1.322 64.459 63.100 0.061 0.000 0.887 43 P CB 0.321 32.045 31.700 0.040 0.000 0.792 44 E N -0.557 119.638 120.200 -0.009 0.000 2.077 44 E HA -0.171 4.181 4.350 0.003 0.000 0.193 44 E C 1.908 178.496 176.600 -0.019 0.000 0.989 44 E CA 1.410 57.794 56.400 -0.026 0.000 0.800 44 E CB -0.531 29.157 29.700 -0.020 0.000 0.746 44 E HN 0.274 nan 8.360 nan 0.000 0.452 45 K N 0.159 120.551 120.400 -0.013 0.000 2.076 45 K HA -0.067 4.254 4.320 0.003 0.000 0.204 45 K C 1.645 178.252 176.600 0.012 0.000 1.051 45 K CA 1.163 57.440 56.287 -0.016 0.000 0.949 45 K CB 0.049 32.519 32.500 -0.049 0.000 0.726 45 K HN 0.018 nan 8.250 nan 0.000 0.443 46 D N 0.370 120.789 120.400 0.031 0.000 2.097 46 D HA -0.178 4.464 4.640 0.003 0.000 0.195 46 D C 2.136 178.685 176.300 0.415 0.000 0.989 46 D CA 1.389 55.496 54.000 0.178 0.000 0.827 46 D CB -0.440 40.505 40.800 0.241 0.000 0.966 46 D HN 0.380 nan 8.370 nan 0.000 0.456 47 C N 0.704 120.124 119.300 0.200 0.000 2.440 47 C HA 0.269 4.730 4.460 0.003 0.000 0.278 47 C C 2.765 177.759 174.990 0.005 0.000 1.295 47 C CA 0.635 59.635 59.018 -0.030 0.000 1.738 47 C CB -0.946 26.443 27.740 -0.586 0.000 1.987 47 C HN 0.205 nan 8.230 nan 0.000 0.492 48 A N 0.979 123.808 122.820 0.016 0.000 1.908 48 A HA -0.102 4.220 4.320 0.003 0.000 0.218 48 A C 2.387 180.018 177.584 0.077 0.000 1.181 48 A CA 2.166 54.217 52.037 0.024 0.000 0.627 48 A CB -0.744 18.264 19.000 0.013 0.000 0.818 48 A HN 0.694 nan 8.150 nan 0.000 0.445 49 M N -0.969 118.726 119.600 0.159 0.000 2.086 49 M HA -0.132 4.350 4.480 0.003 0.000 0.261 49 M C 2.135 178.612 176.300 0.294 0.000 1.067 49 M CA 1.469 56.932 55.300 0.272 0.000 1.116 49 M CB -0.301 32.531 32.600 0.387 0.000 1.348 49 M HN 0.276 nan 8.290 nan 0.000 0.407 50 V N 0.103 120.180 119.914 0.271 0.000 2.343 50 V HA -0.261 3.861 4.120 0.003 0.000 0.247 50 V C 2.426 178.268 176.094 -0.421 0.000 1.051 50 V CA 1.498 63.740 62.300 -0.097 0.000 1.036 50 V CB -0.731 31.007 31.823 -0.142 0.000 0.654 50 V HN 0.477 nan 8.190 nan 0.000 0.451 51 Q N -0.092 119.606 119.800 -0.169 0.000 2.061 51 Q HA -0.257 4.084 4.340 0.003 0.000 0.204 51 Q C 2.265 178.251 176.000 -0.025 0.000 0.984 51 Q CA 2.061 57.825 55.803 -0.065 0.000 0.846 51 Q CB -0.412 28.323 28.738 -0.005 0.000 0.902 51 Q HN 0.812 nan 8.270 nan 0.000 0.421 52 E N -0.211 119.982 120.200 -0.012 0.000 2.077 52 E HA -0.184 4.167 4.350 0.003 0.000 0.193 52 E C 1.864 178.435 176.600 -0.047 0.000 0.989 52 E CA 0.740 57.137 56.400 -0.005 0.000 0.800 52 E CB -0.198 29.525 29.700 0.039 0.000 0.746 52 E HN 0.270 nan 8.360 nan 0.000 0.452 53 F N 0.535 120.327 119.950 -0.264 0.000 2.134 53 F HA -0.139 4.390 4.527 0.003 0.000 0.299 53 F C 1.783 177.413 175.800 -0.283 0.000 1.097 53 F CA 1.543 59.266 58.000 -0.462 0.000 1.264 53 F CB -0.420 37.883 39.000 -1.162 0.000 1.001 53 F HN 0.023 nan 8.300 nan 0.000 0.479 54 F N -0.045 119.722 119.950 -0.305 0.000 2.102 54 F HA -0.253 4.276 4.527 0.003 0.000 0.298 54 F C 2.587 178.163 175.800 -0.373 0.000 1.105 54 F CA 0.926 58.718 58.000 -0.347 0.000 1.239 54 F CB -0.709 38.217 39.000 -0.122 0.000 0.991 54 F HN -0.082 nan 8.300 nan 0.000 0.474 55 S N -0.119 115.549 115.700 -0.054 0.000 2.382 55 S HA -0.215 4.256 4.470 0.003 0.000 0.228 55 S C 1.832 176.302 174.600 -0.217 0.000 1.027 55 S CA 1.172 59.306 58.200 -0.110 0.000 0.991 55 S CB -0.315 62.849 63.200 -0.059 0.000 0.823 55 S HN 0.313 nan 8.310 nan 0.000 0.469 56 K N 0.573 120.802 120.400 -0.285 0.000 2.062 56 K HA 0.034 4.356 4.320 0.003 0.000 0.205 56 K C 1.891 178.172 176.600 -0.532 0.000 1.051 56 K CA 0.909 56.998 56.287 -0.330 0.000 0.941 56 K CB -0.103 32.236 32.500 -0.270 0.000 0.719 56 K HN 0.204 nan 8.250 nan 0.000 0.440 57 M N 0.989 120.098 119.600 -0.819 0.000 2.254 57 M HA -0.073 4.408 4.480 0.003 0.000 0.265 57 M C 1.861 177.386 176.300 -1.292 0.000 1.066 57 M CA 1.279 55.846 55.300 -1.221 0.000 1.123 57 M CB -0.709 31.028 32.600 -1.439 0.000 1.388 57 M HN 0.254 nan 8.290 nan 0.000 0.425 58 E N 0.564 120.336 120.200 -0.713 0.000 2.033 58 E HA -0.193 4.159 4.350 0.003 0.000 0.199 58 E C 2.013 178.417 176.600 -0.327 0.000 1.011 58 E CA 1.788 57.942 56.400 -0.410 0.000 0.815 58 E CB 0.053 29.630 29.700 -0.206 0.000 0.755 58 E HN 0.432 nan 8.360 nan 0.000 0.451 59 A N 1.005 123.658 122.820 -0.279 0.000 1.883 59 A HA -0.156 4.165 4.320 0.003 0.000 0.217 59 A C 2.406 179.905 177.584 -0.142 0.000 1.186 59 A CA 2.029 53.969 52.037 -0.162 0.000 0.624 59 A CB -0.938 17.984 19.000 -0.129 0.000 0.822 59 A HN 0.432 nan 8.150 nan 0.000 0.444 60 A N -1.108 121.549 122.820 -0.273 0.000 2.024 60 A HA -0.032 4.289 4.320 0.003 0.000 0.220 60 A C 2.004 179.628 177.584 0.068 0.000 1.164 60 A CA 1.394 53.362 52.037 -0.114 0.000 0.643 60 A CB -0.780 18.030 19.000 -0.317 0.000 0.806 60 A HN 0.589 nan 8.150 nan 0.000 0.451 61 F N -1.258 118.574 119.950 -0.196 0.000 2.149 61 F HA -0.027 4.501 4.527 0.003 0.000 0.294 61 F C 2.645 178.411 175.800 -0.057 0.000 1.095 61 F CA 1.085 58.881 58.000 -0.341 0.000 1.276 61 F CB -0.158 38.494 39.000 -0.581 0.000 1.023 61 F HN 0.103 nan 8.300 nan 0.000 0.480 62 R N 0.686 121.279 120.500 0.155 0.000 2.119 62 R HA 0.004 4.345 4.340 0.003 0.000 0.222 62 R C 2.043 178.437 176.300 0.157 0.000 1.088 62 R CA 1.006 57.201 56.100 0.160 0.000 0.984 62 R CB -0.209 30.146 30.300 0.093 0.000 0.884 62 R HN 0.249 nan 8.270 nan 0.000 0.447 63 A N -0.167 122.729 122.820 0.127 0.000 2.132 63 A HA -0.013 4.308 4.320 0.003 0.000 0.213 63 A C 0.507 178.173 177.584 0.137 0.000 1.154 63 A CA -0.074 52.024 52.037 0.102 0.000 0.753 63 A CB -0.273 18.754 19.000 0.046 0.000 0.826 63 A HN 0.293 nan 8.150 nan 0.000 0.469 64 H N 0.849 120.005 119.070 0.143 0.000 2.929 64 H HA 0.102 4.660 4.556 0.003 0.000 0.317 64 H C -1.707 173.715 175.328 0.156 0.000 1.031 64 H CA -1.386 54.752 56.048 0.149 0.000 1.466 64 H CB 1.104 30.981 29.762 0.191 0.000 1.482 64 H HN 0.024 nan 8.280 nan 0.000 0.561 65 P HA -0.205 nan 4.420 nan 0.000 0.218 65 P C 1.732 179.174 177.300 0.236 0.000 1.152 65 P CA 1.222 64.380 63.100 0.096 0.000 0.857 65 P CB 0.228 31.904 31.700 -0.040 0.000 0.787 66 L N -3.878 117.633 121.223 0.480 0.000 2.217 66 L HA -0.054 4.288 4.340 0.003 0.000 0.211 66 L C 1.271 178.235 176.870 0.156 0.000 1.107 66 L CA 0.900 55.891 54.840 0.252 0.000 0.783 66 L CB -0.493 41.664 42.059 0.164 0.000 0.919 66 L HN 0.061 nan 8.230 nan 0.000 0.442 67 W N -0.730 120.645 121.300 0.125 0.000 3.086 67 W HA 0.114 4.775 4.660 0.002 0.000 0.436 67 W C 1.711 178.282 176.519 0.086 0.000 0.939 67 W CA -0.106 57.293 57.345 0.089 0.000 2.108 67 W CB -0.031 29.510 29.460 0.135 0.000 1.093 67 W HN 0.043 nan 8.180 nan 0.000 0.783 68 S N -2.155 113.670 115.700 0.209 0.000 2.556 68 S HA 0.173 4.645 4.470 0.003 0.000 0.216 68 S C 1.652 176.299 174.600 0.078 0.000 0.970 68 S CA 0.324 58.609 58.200 0.142 0.000 0.912 68 S CB 0.312 63.578 63.200 0.110 0.000 0.790 68 S HN 0.232 nan 8.310 nan 0.000 0.504 69 G N 0.483 109.306 108.800 0.039 0.000 3.088 69 G HA2 0.190 4.151 3.960 0.003 0.000 0.217 69 G HA3 0.190 4.151 3.960 0.003 0.000 0.217 69 G C 0.297 175.196 174.900 -0.002 0.000 1.159 69 G CA -0.235 44.865 45.100 0.000 0.000 0.760 69 G HN 0.556 nan 8.290 nan 0.000 0.550 70 C N 2.215 121.538 119.300 0.039 0.000 2.585 70 C HA 0.562 5.023 4.460 0.003 0.000 0.406 70 C C 1.354 176.387 174.990 0.071 0.000 1.312 70 C CA -1.164 57.889 59.018 0.057 0.000 1.924 70 C CB 0.067 27.922 27.740 0.191 0.000 2.578 70 C HN 0.488 nan 8.230 nan 0.000 0.580 71 S N 2.707 118.433 115.700 0.043 0.000 2.600 71 S HA 0.105 4.576 4.470 0.003 0.000 0.265 71 S C 1.041 175.674 174.600 0.055 0.000 1.325 71 S CA -0.080 58.144 58.200 0.039 0.000 1.002 71 S CB 0.673 63.885 63.200 0.020 0.000 0.921 71 S HN 0.738 nan 8.310 nan 0.000 0.554 72 E N 1.615 121.841 120.200 0.043 0.000 2.085 72 E HA -0.180 4.172 4.350 0.003 0.000 0.194 72 E C 1.941 178.562 176.600 0.036 0.000 0.994 72 E CA 1.815 58.240 56.400 0.042 0.000 0.801 72 E CB -0.491 29.227 29.700 0.029 0.000 0.743 72 E HN 0.852 nan 8.360 nan 0.000 0.453 73 E N 0.678 120.894 120.200 0.026 0.000 2.058 73 E HA -0.195 4.156 4.350 0.003 0.000 0.194 73 E C 2.112 178.727 176.600 0.025 0.000 0.997 73 E CA 1.136 57.547 56.400 0.019 0.000 0.801 73 E CB -0.148 29.559 29.700 0.011 0.000 0.746 73 E HN 0.378 nan 8.360 nan 0.000 0.450 74 E N 0.802 121.024 120.200 0.037 0.000 2.077 74 E HA -0.164 4.187 4.350 0.003 0.000 0.193 74 E C 2.238 178.895 176.600 0.096 0.000 0.989 74 E CA 0.734 57.167 56.400 0.055 0.000 0.800 74 E CB -0.096 29.633 29.700 0.048 0.000 0.746 74 E HN 0.215 nan 8.360 nan 0.000 0.452 75 L N 0.899 122.191 121.223 0.114 0.000 2.046 75 L HA -0.217 4.125 4.340 0.003 0.000 0.208 75 L C 2.305 179.199 176.870 0.041 0.000 1.077 75 L CA 1.256 56.163 54.840 0.112 0.000 0.747 75 L CB -0.306 41.828 42.059 0.124 0.000 0.896 75 L HN 0.131 nan 8.230 nan 0.000 0.432 76 D N -0.555 119.862 120.400 0.027 0.000 2.144 76 D HA -0.158 4.483 4.640 0.003 0.000 0.199 76 D C 2.254 178.541 176.300 -0.022 0.000 0.984 76 D CA 1.260 55.258 54.000 -0.002 0.000 0.834 76 D CB 0.182 40.981 40.800 -0.002 0.000 0.955 76 D HN 0.069 nan 8.370 nan 0.000 0.465 77 S N -0.525 115.168 115.700 -0.011 0.000 2.382 77 S HA -0.103 4.369 4.470 0.003 0.000 0.228 77 S C 2.042 176.613 174.600 -0.049 0.000 1.027 77 S CA 0.928 59.114 58.200 -0.023 0.000 0.991 77 S CB -0.338 62.859 63.200 -0.006 0.000 0.823 77 S HN 0.451 nan 8.310 nan 0.000 0.469 78 A N 1.462 124.242 122.820 -0.067 0.000 1.933 78 A HA 0.056 4.377 4.320 0.003 0.000 0.218 78 A C 2.300 179.770 177.584 -0.189 0.000 1.175 78 A CA 1.718 53.628 52.037 -0.211 0.000 0.628 78 A CB -1.347 17.390 19.000 -0.438 0.000 0.814 78 A HN 0.516 nan 8.150 nan 0.000 0.444 79 G N -0.159 108.589 108.800 -0.087 0.000 2.421 79 G HA2 -0.239 3.723 3.960 0.003 0.000 0.216 79 G HA3 -0.239 3.723 3.960 0.003 0.000 0.216 79 G C 1.157 175.950 174.900 -0.178 0.000 1.171 79 G CA 1.174 46.221 45.100 -0.088 0.000 0.775 79 G HN 0.463 nan 8.290 nan 0.000 0.543 80 D N 0.701 121.022 120.400 -0.132 0.000 2.144 80 D HA -0.064 4.578 4.640 0.003 0.000 0.199 80 D C 2.640 178.890 176.300 -0.085 0.000 0.984 80 D CA 1.243 55.171 54.000 -0.120 0.000 0.834 80 D CB -0.682 40.073 40.800 -0.075 0.000 0.955 80 D HN 0.322 nan 8.370 nan 0.000 0.465 81 G N 1.118 109.880 108.800 -0.063 0.000 2.421 81 G HA2 -0.220 3.742 3.960 0.003 0.000 0.216 81 G HA3 -0.220 3.742 3.960 0.003 0.000 0.216 81 G C 1.664 176.577 174.900 0.022 0.000 1.171 81 G CA 0.576 45.665 45.100 -0.018 0.000 0.775 81 G HN 0.237 nan 8.290 nan 0.000 0.543 82 L N 0.622 121.836 121.223 -0.015 0.000 1.990 82 L HA -0.088 4.254 4.340 0.003 0.000 0.213 82 L C 2.638 179.534 176.870 0.044 0.000 1.072 82 L CA 2.723 57.601 54.840 0.064 0.000 0.755 82 L CB -0.601 41.495 42.059 0.061 0.000 0.889 82 L HN 0.414 nan 8.230 nan 0.000 0.432 83 E N -0.365 119.684 120.200 -0.253 0.000 2.048 83 E HA -0.354 3.997 4.350 0.003 0.000 0.202 83 E C 2.310 178.953 176.600 0.071 0.000 1.021 83 E CA 2.116 58.334 56.400 -0.303 0.000 0.825 83 E CB -0.202 29.258 29.700 -0.401 0.000 0.756 83 E HN 0.518 nan 8.360 nan 0.000 0.454 84 K N -0.527 119.908 120.400 0.059 0.000 2.009 84 K HA -0.239 4.083 4.320 0.003 0.000 0.210 84 K C 2.282 178.974 176.600 0.153 0.000 1.049 84 K CA 1.722 58.073 56.287 0.107 0.000 0.929 84 K CB -0.427 32.123 32.500 0.082 0.000 0.714 84 K HN 0.163 nan 8.250 nan 0.000 0.440 85 Y N 1.152 121.494 120.300 0.071 0.000 2.097 85 Y HA -0.275 4.277 4.550 0.002 0.000 0.282 85 Y C 1.982 177.951 175.900 0.115 0.000 1.152 85 Y CA 1.805 59.956 58.100 0.085 0.000 1.136 85 Y CB -0.396 38.117 38.460 0.087 0.000 0.975 85 Y HN -0.130 nan 8.280 nan 0.000 0.498 86 V N -0.074 119.993 119.914 0.255 0.000 2.261 86 V HA -0.360 3.762 4.120 0.003 0.000 0.246 86 V C 2.380 178.517 176.094 0.072 0.000 1.047 86 V CA 2.107 64.524 62.300 0.196 0.000 1.015 86 V CB -0.708 31.387 31.823 0.454 0.000 0.642 86 V HN 0.403 nan 8.190 nan 0.000 0.446 87 M N 0.082 119.783 119.600 0.168 0.000 2.159 87 M HA -0.132 4.350 4.480 0.003 0.000 0.263 87 M C 2.238 178.629 176.300 0.151 0.000 1.063 87 M CA 1.910 57.300 55.300 0.149 0.000 1.110 87 M CB -1.939 30.810 32.600 0.248 0.000 1.374 87 M HN 0.438 nan 8.290 nan 0.000 0.411 88 T N 0.283 114.875 114.554 0.064 0.000 2.833 88 T HA -0.097 4.255 4.350 0.003 0.000 0.269 88 T C 1.955 176.625 174.700 -0.051 0.000 1.054 88 T CA 0.922 63.014 62.100 -0.013 0.000 1.135 88 T CB 0.010 68.824 68.868 -0.090 0.000 0.869 88 T HN 0.185 nan 8.240 nan 0.000 0.466 89 K N 1.269 121.584 120.400 -0.141 0.000 2.057 89 K HA 0.150 4.472 4.320 0.003 0.000 0.206 89 K C 2.030 178.584 176.600 -0.078 0.000 1.050 89 K CA 0.873 57.065 56.287 -0.159 0.000 0.935 89 K CB -0.549 31.803 32.500 -0.246 0.000 0.715 89 K HN 0.376 nan 8.250 nan 0.000 0.439 90 L N -0.190 120.986 121.223 -0.079 0.000 2.558 90 L HA 0.041 4.382 4.340 0.003 0.000 0.225 90 L C 1.988 178.864 176.870 0.010 0.000 1.128 90 L CA -0.179 54.600 54.840 -0.102 0.000 0.868 90 L CB -0.328 41.547 42.059 -0.308 0.000 1.006 90 L HN -0.056 nan 8.230 nan 0.000 0.454 91 F N 2.113 122.028 119.950 -0.058 0.000 2.043 91 F HA -0.376 4.153 4.527 0.003 0.000 0.297 91 F C 2.788 178.598 175.800 0.017 0.000 1.118 91 F CA 2.534 60.516 58.000 -0.029 0.000 1.202 91 F CB -0.365 38.571 39.000 -0.105 0.000 0.965 91 F HN 0.203 nan 8.300 nan 0.000 0.482 92 T N -1.600 113.005 114.554 0.086 0.000 2.962 92 T HA -0.183 4.169 4.350 0.003 0.000 0.270 92 T C 2.007 176.700 174.700 -0.012 0.000 1.088 92 T CA 1.175 63.290 62.100 0.025 0.000 1.127 92 T CB -0.541 68.387 68.868 0.100 0.000 0.883 92 T HN 0.442 nan 8.240 nan 0.000 0.493 93 R N 1.454 121.957 120.500 0.005 0.000 2.073 93 R HA 0.021 4.363 4.340 0.003 0.000 0.229 93 R C 2.394 178.715 176.300 0.034 0.000 1.120 93 R CA 1.755 57.874 56.100 0.032 0.000 0.967 93 R CB -0.517 29.834 30.300 0.085 0.000 0.862 93 R HN 0.463 nan 8.270 nan 0.000 0.436 94 V N -2.081 117.841 119.914 0.013 0.000 3.471 94 V HA 0.281 4.402 4.120 0.003 0.000 0.258 94 V C 0.424 176.574 176.094 0.093 0.000 1.192 94 V CA -0.022 62.326 62.300 0.081 0.000 1.116 94 V CB -0.462 31.344 31.823 -0.028 0.000 0.792 94 V HN 0.152 nan 8.190 nan 0.000 0.459 95 F N 2.002 121.774 119.950 -0.297 0.000 2.415 95 F HA 0.731 5.260 4.527 0.003 0.000 0.348 95 F C 1.004 176.650 175.800 -0.257 0.000 1.119 95 F CA -0.381 57.360 58.000 -0.432 0.000 1.069 95 F CB 1.182 39.405 39.000 -1.296 0.000 1.124 95 F HN 0.292 nan 8.300 nan 0.000 0.472 96 A N 3.791 126.124 122.820 -0.812 0.000 2.462 96 A HA -0.259 4.063 4.320 0.003 0.000 0.294 96 A C 1.058 178.540 177.584 -0.170 0.000 1.461 96 A CA 1.151 52.897 52.037 -0.484 0.000 0.765 96 A CB -2.230 16.457 19.000 -0.521 0.000 1.071 96 A HN 1.298 nan 8.150 nan 0.000 0.401 97 S N -1.343 114.292 115.700 -0.108 0.000 2.572 97 S HA 0.377 4.848 4.470 0.003 0.000 0.228 97 S C 0.169 174.755 174.600 -0.023 0.000 0.963 97 S CA 0.235 58.411 58.200 -0.041 0.000 0.939 97 S CB -0.438 62.754 63.200 -0.014 0.000 0.804 97 S HN 1.402 nan 8.310 nan 0.000 0.480 98 N N -1.268 117.415 118.700 -0.027 0.000 2.647 98 N HA 0.398 5.140 4.740 0.003 0.000 0.266 98 N C 0.261 175.763 175.510 -0.014 0.000 1.373 98 N CA -0.662 52.380 53.050 -0.014 0.000 0.807 98 N CB 0.234 38.717 38.487 -0.006 0.000 1.513 98 N HN -0.201 nan 8.380 nan 0.000 0.505 99 T N -0.582 113.966 114.554 -0.010 0.000 2.788 99 T HA -0.207 4.145 4.350 0.003 0.000 0.268 99 T C 1.264 175.957 174.700 -0.012 0.000 1.044 99 T CA 1.946 64.039 62.100 -0.012 0.000 1.139 99 T CB -0.469 68.392 68.868 -0.011 0.000 0.867 99 T HN 0.791 nan 8.240 nan 0.000 0.454 100 E N 1.737 121.933 120.200 -0.007 0.000 2.106 100 E HA -0.172 4.180 4.350 0.003 0.000 0.192 100 E C 1.901 178.498 176.600 -0.004 0.000 0.984 100 E CA 1.163 57.557 56.400 -0.009 0.000 0.806 100 E CB -0.302 29.399 29.700 0.000 0.000 0.750 100 E HN 0.550 nan 8.360 nan 0.000 0.458 101 E N 1.012 121.233 120.200 0.035 0.000 2.047 101 E HA -0.132 4.220 4.350 0.003 0.000 0.191 101 E C 2.369 178.991 176.600 0.037 0.000 0.987 101 E CA 1.341 57.799 56.400 0.097 0.000 0.799 101 E CB -0.036 29.696 29.700 0.054 0.000 0.752 101 E HN 0.126 nan 8.360 nan 0.000 0.449 102 V N 1.797 121.707 119.914 -0.007 0.000 2.282 102 V HA -0.301 3.821 4.120 0.003 0.000 0.249 102 V C 2.308 178.391 176.094 -0.017 0.000 1.057 102 V CA 1.747 64.038 62.300 -0.015 0.000 1.032 102 V CB -0.472 31.340 31.823 -0.018 0.000 0.645 102 V HN 0.262 nan 8.190 nan 0.000 0.447 103 I N 0.216 120.769 120.570 -0.028 0.000 2.179 103 I HA -0.249 3.922 4.170 0.003 0.000 0.242 103 I C 2.625 178.702 176.117 -0.066 0.000 1.088 103 I CA 1.572 62.849 61.300 -0.038 0.000 1.357 103 I CB -0.539 37.437 38.000 -0.039 0.000 1.051 103 I HN 0.299 nan 8.210 nan 0.000 0.409 104 A N 0.102 122.841 122.820 -0.134 0.000 1.930 104 A HA -0.222 4.100 4.320 0.003 0.000 0.217 104 A C 1.961 179.461 177.584 -0.138 0.000 1.175 104 A CA 1.829 53.700 52.037 -0.276 0.000 0.627 104 A CB -0.522 18.009 19.000 -0.782 0.000 0.815 104 A HN 0.327 nan 8.150 nan 0.000 0.443 105 D N -0.510 119.881 120.400 -0.016 0.000 2.092 105 D HA -0.170 4.472 4.640 0.003 0.000 0.193 105 D C 1.901 178.255 176.300 0.091 0.000 0.994 105 D CA 1.668 55.714 54.000 0.078 0.000 0.828 105 D CB -0.324 40.517 40.800 0.069 0.000 0.963 105 D HN 0.682 nan 8.370 nan 0.000 0.450 106 E N 0.549 120.780 120.200 0.051 0.000 2.077 106 E HA -0.180 4.171 4.350 0.003 0.000 0.193 106 E C 1.975 178.639 176.600 0.105 0.000 0.989 106 E CA 0.945 57.391 56.400 0.078 0.000 0.800 106 E CB 0.108 29.825 29.700 0.029 0.000 0.746 106 E HN 0.083 nan 8.360 nan 0.000 0.452 107 K N 0.021 120.449 120.400 0.046 0.000 2.097 107 K HA -0.184 4.137 4.320 0.003 0.000 0.206 107 K C 2.034 178.664 176.600 0.050 0.000 1.049 107 K CA 0.959 57.265 56.287 0.032 0.000 0.933 107 K CB -0.036 32.455 32.500 -0.015 0.000 0.717 107 K HN 0.118 nan 8.250 nan 0.000 0.442 108 L N 0.591 121.852 121.223 0.063 0.000 2.027 108 L HA -0.078 4.264 4.340 0.003 0.000 0.206 108 L C 2.070 178.991 176.870 0.085 0.000 1.074 108 L CA 1.470 56.351 54.840 0.068 0.000 0.745 108 L CB -0.941 41.173 42.059 0.092 0.000 0.898 108 L HN 0.178 nan 8.230 nan 0.000 0.433 109 F N -0.067 119.892 119.950 0.015 0.000 2.095 109 F HA -0.302 4.227 4.527 0.003 0.000 0.298 109 F C 2.677 178.483 175.800 0.009 0.000 1.104 109 F CA 1.828 59.837 58.000 0.016 0.000 1.232 109 F CB -0.122 38.891 39.000 0.023 0.000 0.987 109 F HN 0.153 nan 8.300 nan 0.000 0.475 110 Q N 0.861 120.768 119.800 0.179 0.000 2.030 110 Q HA -0.245 4.097 4.340 0.003 0.000 0.204 110 Q C 2.214 178.208 176.000 -0.009 0.000 0.986 110 Q CA 2.216 58.075 55.803 0.093 0.000 0.843 110 Q CB -0.441 28.358 28.738 0.102 0.000 0.904 110 Q HN 0.281 nan 8.270 nan 0.000 0.420 111 K N -0.296 120.102 120.400 -0.002 0.000 2.001 111 K HA -0.139 4.183 4.320 0.003 0.000 0.214 111 K C 1.969 178.520 176.600 -0.082 0.000 1.050 111 K CA 2.097 58.376 56.287 -0.014 0.000 0.934 111 K CB -0.337 32.165 32.500 0.003 0.000 0.718 111 K HN 0.286 nan 8.250 nan 0.000 0.443 112 M N 0.373 119.890 119.600 -0.138 0.000 2.175 112 M HA -0.143 4.338 4.480 0.003 0.000 0.264 112 M C 2.187 178.326 176.300 -0.268 0.000 1.063 112 M CA 1.813 56.991 55.300 -0.203 0.000 1.119 112 M CB -0.376 32.097 32.600 -0.211 0.000 1.377 112 M HN 0.350 nan 8.290 nan 0.000 0.415 113 S N 0.756 116.250 115.700 -0.344 0.000 2.400 113 S HA -0.125 4.347 4.470 0.003 0.000 0.232 113 S C 1.706 176.216 174.600 -0.150 0.000 1.025 113 S CA 1.060 59.079 58.200 -0.301 0.000 0.993 113 S CB -0.765 62.247 63.200 -0.312 0.000 0.808 113 S HN 0.453 nan 8.310 nan 0.000 0.478 114 L N 0.670 121.830 121.223 -0.104 0.000 2.062 114 L HA 0.065 4.407 4.340 0.003 0.000 0.202 114 L C 2.758 179.569 176.870 -0.097 0.000 1.079 114 L CA 0.777 55.604 54.840 -0.022 0.000 0.755 114 L CB -0.836 41.240 42.059 0.028 0.000 0.913 114 L HN 0.184 nan 8.230 nan 0.000 0.445 115 V N 0.933 120.704 119.914 -0.238 0.000 2.392 115 V HA -0.321 3.800 4.120 0.003 0.000 0.249 115 V C 2.645 178.355 176.094 -0.640 0.000 1.059 115 V CA 2.178 64.092 62.300 -0.644 0.000 1.051 115 V CB -0.992 30.630 31.823 -0.336 0.000 0.658 115 V HN 0.670 nan 8.190 nan 0.000 0.455 116 Q N 0.072 119.656 119.800 -0.360 0.000 2.297 116 Q HA -0.286 4.056 4.340 0.003 0.000 0.208 116 Q C 1.957 177.820 176.000 -0.229 0.000 0.981 116 Q CA 1.941 57.564 55.803 -0.300 0.000 0.876 116 Q CB -0.402 28.191 28.738 -0.242 0.000 0.921 116 Q HN 0.684 nan 8.270 nan 0.000 0.446 117 Q N -0.010 119.685 119.800 -0.175 0.000 2.230 117 Q HA -0.059 4.283 4.340 0.003 0.000 0.202 117 Q C 1.080 177.134 176.000 0.090 0.000 0.963 117 Q CA 1.492 57.286 55.803 -0.014 0.000 0.866 117 Q CB 0.140 28.924 28.738 0.077 0.000 0.931 117 Q HN 0.749 nan 8.270 nan 0.000 0.452 118 F N -2.813 117.127 119.950 -0.017 0.000 2.831 118 F HA 0.381 4.910 4.527 0.003 0.000 0.334 118 F C 0.497 176.333 175.800 0.061 0.000 1.071 118 F CA -0.837 57.170 58.000 0.012 0.000 1.172 118 F CB 0.152 39.143 39.000 -0.015 0.000 1.054 118 F HN -0.219 nan 8.300 nan 0.000 0.572 119 I N 2.900 123.312 120.570 -0.263 0.000 2.692 119 I HA 0.267 4.439 4.170 0.003 0.000 0.284 119 I C 0.129 176.368 176.117 0.203 0.000 1.159 119 I CA -0.013 61.258 61.300 -0.050 0.000 1.423 119 I CB 0.766 38.683 38.000 -0.138 0.000 1.380 119 I HN 0.412 nan 8.210 nan 0.000 0.580 120 S N 5.696 121.549 115.700 0.255 0.000 2.568 120 S HA 0.534 5.005 4.470 0.003 0.000 0.293 120 S C -2.118 172.585 174.600 0.170 0.000 1.089 120 S CA -1.292 57.059 58.200 0.251 0.000 0.945 120 S CB 1.764 65.063 63.200 0.165 0.000 1.077 120 S HN 0.413 nan 8.310 nan 0.000 0.485 121 P HA -0.181 nan 4.420 nan 0.000 0.218 121 P C 1.513 178.809 177.300 -0.007 0.000 1.146 121 P CA 1.296 64.322 63.100 -0.124 0.000 0.813 121 P CB 0.050 31.652 31.700 -0.162 0.000 0.778 122 E N -0.169 120.054 120.200 0.038 0.000 2.208 122 E HA -0.181 4.170 4.350 0.003 0.000 0.193 122 E C 1.309 177.950 176.600 0.068 0.000 0.988 122 E CA 1.137 57.567 56.400 0.050 0.000 0.828 122 E CB -1.578 28.155 29.700 0.055 0.000 0.763 122 E HN 0.383 nan 8.360 nan 0.000 0.478 123 N N 0.659 119.420 118.700 0.100 0.000 2.258 123 N HA -0.104 4.637 4.740 0.003 0.000 0.187 123 N C 1.383 176.959 175.510 0.110 0.000 1.012 123 N CA 1.043 54.170 53.050 0.130 0.000 0.870 123 N CB -0.061 38.534 38.487 0.180 0.000 0.977 123 N HN 0.187 nan 8.380 nan 0.000 0.434 124 L N 0.073 121.333 121.223 0.061 0.000 2.857 124 L HA 0.166 4.507 4.340 0.003 0.000 0.249 124 L C -0.374 176.464 176.870 -0.053 0.000 1.172 124 L CA -0.118 54.718 54.840 -0.008 0.000 0.980 124 L CB 0.328 42.361 42.059 -0.044 0.000 1.299 124 L HN 0.013 nan 8.230 nan 0.000 0.535 125 D N 0.467 120.860 120.400 -0.012 0.000 3.041 125 D HA -0.179 4.463 4.640 0.003 0.000 0.220 125 D C 0.178 176.464 176.300 -0.024 0.000 1.157 125 D CA 0.854 54.846 54.000 -0.013 0.000 0.876 125 D CB -1.297 39.489 40.800 -0.023 0.000 1.107 125 D HN 0.306 nan 8.370 nan 0.000 0.422 126 I N 1.562 122.114 120.570 -0.030 0.000 2.436 126 I HA -0.041 4.130 4.170 0.003 0.000 0.289 126 I C 1.119 177.275 176.117 0.065 0.000 1.083 126 I CA -0.063 61.231 61.300 -0.009 0.000 1.372 126 I CB 0.488 38.463 38.000 -0.040 0.000 1.408 126 I HN -0.232 nan 8.210 nan 0.000 0.516 127 Q N 9.006 128.880 119.800 0.123 0.000 2.352 127 Q HA 0.134 4.475 4.340 0.003 0.000 0.260 127 Q C -1.389 174.713 176.000 0.169 0.000 0.976 127 Q CA -1.902 53.994 55.803 0.155 0.000 0.881 127 Q CB 0.423 29.287 28.738 0.210 0.000 1.235 127 Q HN 0.399 nan 8.270 nan 0.000 0.419 128 P HA -0.162 nan 4.420 nan 0.000 0.220 128 P C 1.117 178.441 177.300 0.040 0.000 1.144 128 P CA 1.320 64.455 63.100 0.059 0.000 0.800 128 P CB 0.229 31.947 31.700 0.030 0.000 0.772 129 T N -2.293 112.283 114.554 0.037 0.000 3.035 129 T HA -0.008 4.343 4.350 0.003 0.000 0.268 129 T C 0.872 175.435 174.700 -0.228 0.000 1.109 129 T CA 0.671 62.712 62.100 -0.099 0.000 1.119 129 T CB -0.640 68.160 68.868 -0.114 0.000 0.900 129 T HN -0.027 nan 8.240 nan 0.000 0.503 130 F N 1.107 121.097 119.950 0.067 0.000 2.653 130 F HA 0.413 4.941 4.527 0.002 0.000 0.304 130 F C 0.980 176.895 175.800 0.191 0.000 1.092 130 F CA -0.715 57.358 58.000 0.123 0.000 1.279 130 F CB 0.244 39.322 39.000 0.130 0.000 1.044 130 F HN 0.007 nan 8.300 nan 0.000 0.564 131 Q N 1.679 121.600 119.800 0.201 0.000 2.315 131 Q HA -0.050 4.292 4.340 0.003 0.000 0.289 131 Q C 0.107 176.004 176.000 -0.172 0.000 1.044 131 Q CA 0.419 56.235 55.803 0.021 0.000 0.920 131 Q CB 0.391 29.091 28.738 -0.064 0.000 1.214 131 Q HN 0.210 nan 8.270 nan 0.000 0.392 132 N N 1.583 119.877 118.700 -0.675 0.000 2.362 132 N HA 0.019 4.761 4.740 0.003 0.000 0.298 132 N C 0.079 175.202 175.510 -0.645 0.000 1.048 132 N CA -0.235 52.356 53.050 -0.764 0.000 0.858 132 N CB 1.331 38.985 38.487 -1.388 0.000 1.218 132 N HN 0.515 nan 8.380 nan 0.000 0.488 133 E N 1.155 121.138 120.200 -0.361 0.000 2.152 133 E HA -0.095 4.257 4.350 0.003 0.000 0.192 133 E C 1.410 177.887 176.600 -0.205 0.000 0.983 133 E CA 0.925 57.182 56.400 -0.238 0.000 0.818 133 E CB -0.036 29.578 29.700 -0.143 0.000 0.758 133 E HN 0.726 nan 8.360 nan 0.000 0.467 134 S N -0.231 115.341 115.700 -0.214 0.000 2.607 134 S HA 0.001 4.472 4.470 0.003 0.000 0.224 134 S C 0.713 175.243 174.600 -0.116 0.000 0.969 134 S CA 0.529 58.652 58.200 -0.129 0.000 0.927 134 S CB -0.150 63.002 63.200 -0.080 0.000 0.772 134 S HN 0.023 nan 8.310 nan 0.000 0.533 135 S N 1.057 116.589 115.700 -0.279 0.000 3.614 135 S HA -0.141 4.331 4.470 0.003 0.000 0.360 135 S C 0.031 174.768 174.600 0.229 0.000 1.023 135 S CA 0.693 58.820 58.200 -0.122 0.000 1.114 135 S CB -2.649 60.699 63.200 0.247 0.000 0.907 135 S HN 0.821 nan 8.310 nan 0.000 0.470 136 W N -2.668 118.682 121.300 0.083 0.000 5.770 136 W HA -0.290 4.371 4.660 0.001 0.000 0.389 136 W C 1.127 177.682 176.519 0.059 0.000 1.469 136 W CA 0.369 57.755 57.345 0.068 0.000 0.975 136 W CB -2.280 27.222 29.460 0.070 0.000 2.622 136 W HN 0.550 nan 8.180 nan 0.000 1.500 137 L N 1.033 122.353 121.223 0.162 0.000 2.021 137 L HA -0.214 4.128 4.340 0.003 0.000 0.215 137 L C 2.385 179.322 176.870 0.111 0.000 1.074 137 L CA 2.465 57.374 54.840 0.115 0.000 0.760 137 L CB -0.885 41.210 42.059 0.059 0.000 0.889 137 L HN 0.358 nan 8.230 nan 0.000 0.433 138 L N -1.088 120.200 121.223 0.107 0.000 2.083 138 L HA -0.180 4.162 4.340 0.003 0.000 0.209 138 L C 2.493 179.426 176.870 0.104 0.000 1.083 138 L CA 1.525 56.420 54.840 0.093 0.000 0.752 138 L CB -0.624 41.485 42.059 0.083 0.000 0.899 138 L HN 0.470 nan 8.230 nan 0.000 0.433 139 A N -0.606 122.296 122.820 0.138 0.000 1.902 139 A HA -0.274 4.048 4.320 0.003 0.000 0.217 139 A C 2.058 179.699 177.584 0.095 0.000 1.181 139 A CA 1.580 53.687 52.037 0.118 0.000 0.623 139 A CB -0.491 18.589 19.000 0.134 0.000 0.818 139 A HN 0.556 nan 8.150 nan 0.000 0.443 140 Q N -0.546 119.319 119.800 0.109 0.000 2.077 140 Q HA -0.217 4.125 4.340 0.003 0.000 0.206 140 Q C 1.988 178.029 176.000 0.069 0.000 0.989 140 Q CA 1.696 57.546 55.803 0.078 0.000 0.853 140 Q CB -0.189 28.595 28.738 0.078 0.000 0.907 140 Q HN 0.451 nan 8.270 nan 0.000 0.418 141 K N 0.390 120.834 120.400 0.073 0.000 2.103 141 K HA -0.079 4.243 4.320 0.003 0.000 0.204 141 K C 1.882 178.529 176.600 0.078 0.000 1.052 141 K CA 0.754 57.081 56.287 0.068 0.000 0.945 141 K CB -0.047 32.490 32.500 0.062 0.000 0.722 141 K HN 0.205 nan 8.250 nan 0.000 0.443 142 E N 1.310 121.558 120.200 0.081 0.000 2.077 142 E HA -0.132 4.220 4.350 0.003 0.000 0.193 142 E C 2.144 178.803 176.600 0.097 0.000 0.989 142 E CA 0.578 57.031 56.400 0.087 0.000 0.800 142 E CB -0.301 29.443 29.700 0.075 0.000 0.746 142 E HN 0.223 nan 8.360 nan 0.000 0.452 143 L N 0.754 122.030 121.223 0.089 0.000 2.046 143 L HA -0.236 4.105 4.340 0.003 0.000 0.208 143 L C 2.395 179.330 176.870 0.109 0.000 1.077 143 L CA 1.379 56.277 54.840 0.096 0.000 0.747 143 L CB -0.212 41.892 42.059 0.075 0.000 0.896 143 L HN 0.190 nan 8.230 nan 0.000 0.432 144 Q N -0.529 119.328 119.800 0.095 0.000 2.364 144 Q HA -0.201 4.141 4.340 0.003 0.000 0.209 144 Q C 1.653 177.713 176.000 0.100 0.000 0.977 144 Q CA 0.906 56.765 55.803 0.093 0.000 0.885 144 Q CB 0.096 28.878 28.738 0.073 0.000 0.941 144 Q HN 0.433 nan 8.270 nan 0.000 0.464 145 K N 0.348 120.822 120.400 0.124 0.000 2.555 145 K HA -0.022 4.299 4.320 0.003 0.000 0.193 145 K C 1.641 178.370 176.600 0.215 0.000 1.032 145 K CA 0.194 56.573 56.287 0.154 0.000 1.004 145 K CB 0.073 32.716 32.500 0.237 0.000 0.804 145 K HN 0.278 nan 8.250 nan 0.000 0.496 146 I N 1.401 122.086 120.570 0.192 0.000 2.226 146 I HA -0.288 3.883 4.170 0.003 0.000 0.245 146 I C 0.792 177.015 176.117 0.176 0.000 1.100 146 I CA 1.415 62.847 61.300 0.220 0.000 1.374 146 I CB 0.129 38.249 38.000 0.200 0.000 1.057 146 I HN 0.153 nan 8.210 nan 0.000 0.413 147 N N 0.132 118.888 118.700 0.093 0.000 2.370 147 N HA 0.092 4.834 4.740 0.003 0.000 0.198 147 N C 1.067 176.511 175.510 -0.111 0.000 1.156 147 N CA 0.379 53.427 53.050 -0.003 0.000 0.839 147 N CB 0.072 38.571 38.487 0.021 0.000 0.989 147 N HN 0.387 nan 8.380 nan 0.000 0.468 148 M N -0.920 118.588 119.600 -0.154 0.000 2.561 148 M HA 0.092 4.573 4.480 0.003 0.000 0.238 148 M C -0.666 175.246 176.300 -0.646 0.000 1.131 148 M CA 0.611 55.658 55.300 -0.422 0.000 1.046 148 M CB 0.230 32.485 32.600 -0.575 0.000 1.532 148 M HN -0.004 nan 8.290 nan 0.000 0.497 149 Y N -1.431 118.798 120.300 -0.119 0.000 2.512 149 Y HA 0.304 4.855 4.550 0.002 0.000 0.348 149 Y C 0.676 176.443 175.900 -0.222 0.000 0.990 149 Y CA -0.946 57.078 58.100 -0.127 0.000 1.033 149 Y CB 1.425 39.863 38.460 -0.037 0.000 1.259 149 Y HN -0.226 nan 8.280 nan 0.000 0.461 150 K N 1.320 121.659 120.400 -0.102 0.000 2.313 150 K HA 0.380 4.702 4.320 0.003 0.000 0.197 150 K C 0.376 177.058 176.600 0.136 0.000 1.061 150 K CA 0.231 56.332 56.287 -0.310 0.000 0.980 150 K CB 0.549 32.705 32.500 -0.573 0.000 0.888 150 K HN 0.655 nan 8.250 nan 0.000 0.502 151 A N 1.985 124.908 122.820 0.172 0.000 2.440 151 A HA 0.195 4.517 4.320 0.003 0.000 0.251 151 A C -1.999 175.754 177.584 0.282 0.000 1.089 151 A CA -1.216 50.956 52.037 0.225 0.000 0.779 151 A CB 0.214 19.284 19.000 0.117 0.000 1.022 151 A HN -0.036 nan 8.150 nan 0.000 0.492 152 P HA -0.203 nan 4.420 nan 0.000 0.215 152 P C 1.761 179.122 177.300 0.101 0.000 1.157 152 P CA 1.267 64.495 63.100 0.213 0.000 0.874 152 P CB 0.021 31.747 31.700 0.045 0.000 0.790 153 R N 0.039 120.563 120.500 0.039 0.000 2.113 153 R HA -0.200 4.141 4.340 0.003 0.000 0.244 153 R C 1.557 177.834 176.300 -0.038 0.000 1.142 153 R CA 2.227 58.319 56.100 -0.013 0.000 0.953 153 R CB -0.784 29.495 30.300 -0.036 0.000 0.860 153 R HN 0.143 nan 8.270 nan 0.000 0.438 154 D N -0.033 120.333 120.400 -0.058 0.000 2.149 154 D HA -0.084 4.558 4.640 0.003 0.000 0.201 154 D C 1.834 178.004 176.300 -0.215 0.000 0.972 154 D CA 0.960 54.815 54.000 -0.242 0.000 0.835 154 D CB -0.039 40.556 40.800 -0.342 0.000 0.966 154 D HN 0.280 nan 8.370 nan 0.000 0.476 155 K N 0.624 121.040 120.400 0.026 0.000 2.032 155 K HA -0.102 4.219 4.320 0.003 0.000 0.209 155 K C 2.240 178.912 176.600 0.120 0.000 1.048 155 K CA 0.574 56.945 56.287 0.141 0.000 0.927 155 K CB -0.233 32.433 32.500 0.276 0.000 0.712 155 K HN 0.123 nan 8.250 nan 0.000 0.441 156 L N 1.088 122.367 121.223 0.093 0.000 2.046 156 L HA -0.186 4.156 4.340 0.003 0.000 0.208 156 L C 2.200 179.109 176.870 0.065 0.000 1.077 156 L CA 1.113 56.006 54.840 0.088 0.000 0.747 156 L CB -0.168 41.896 42.059 0.009 0.000 0.896 156 L HN 0.030 nan 8.230 nan 0.000 0.432 157 V N -0.604 119.309 119.914 -0.002 0.000 2.469 157 V HA -0.361 3.761 4.120 0.003 0.000 0.251 157 V C 2.638 178.726 176.094 -0.010 0.000 1.064 157 V CA 1.825 64.107 62.300 -0.029 0.000 1.066 157 V CB -0.554 31.211 31.823 -0.097 0.000 0.667 157 V HN 0.609 nan 8.190 nan 0.000 0.461 158 C N -0.137 119.165 119.300 0.002 0.000 2.413 158 C HA -0.177 4.284 4.460 0.003 0.000 0.278 158 C C 2.512 177.554 174.990 0.085 0.000 1.224 158 C CA 1.135 60.187 59.018 0.058 0.000 1.732 158 C CB -0.994 26.812 27.740 0.110 0.000 2.050 158 C HN 0.530 nan 8.230 nan 0.000 0.463 159 I N 0.862 121.504 120.570 0.120 0.000 2.113 159 I HA -0.287 3.885 4.170 0.003 0.000 0.242 159 I C 2.422 178.608 176.117 0.114 0.000 1.064 159 I CA 1.792 63.179 61.300 0.145 0.000 1.320 159 I CB -0.506 37.630 38.000 0.228 0.000 1.028 159 I HN 0.364 nan 8.210 nan 0.000 0.406 160 L N 0.024 121.301 121.223 0.090 0.000 2.056 160 L HA -0.188 4.154 4.340 0.003 0.000 0.207 160 L C 2.340 179.193 176.870 -0.029 0.000 1.078 160 L CA 1.137 55.992 54.840 0.025 0.000 0.749 160 L CB -0.845 41.235 42.059 0.034 0.000 0.901 160 L HN 0.286 nan 8.230 nan 0.000 0.433 161 N N -0.073 118.628 118.700 0.002 0.000 2.036 161 N HA -0.243 4.498 4.740 0.003 0.000 0.195 161 N C 1.965 177.487 175.510 0.019 0.000 1.037 161 N CA 1.711 54.764 53.050 0.005 0.000 0.855 161 N CB -0.990 37.509 38.487 0.019 0.000 1.033 161 N HN 0.407 nan 8.380 nan 0.000 0.423 162 C N 0.704 120.029 119.300 0.042 0.000 2.376 162 C HA -0.208 4.254 4.460 0.003 0.000 0.275 162 C C 2.984 178.005 174.990 0.052 0.000 1.200 162 C CA 1.046 60.096 59.018 0.054 0.000 1.756 162 C CB -1.316 26.461 27.740 0.063 0.000 2.050 162 C HN 0.589 nan 8.230 nan 0.000 0.460 163 C N 0.548 119.874 119.300 0.045 0.000 2.429 163 C HA -0.075 4.387 4.460 0.003 0.000 0.277 163 C C 2.677 177.640 174.990 -0.045 0.000 1.262 163 C CA 1.460 60.525 59.018 0.077 0.000 1.733 163 C CB -1.369 26.275 27.740 -0.160 0.000 2.010 163 C HN 0.686 nan 8.230 nan 0.000 0.483 164 K N 0.607 120.929 120.400 -0.131 0.000 2.057 164 K HA -0.121 4.200 4.320 0.003 0.000 0.207 164 K C 1.935 178.544 176.600 0.015 0.000 1.049 164 K CA 1.280 57.508 56.287 -0.097 0.000 0.931 164 K CB -0.332 32.120 32.500 -0.079 0.000 0.714 164 K HN 0.339 nan 8.250 nan 0.000 0.440 165 V N 1.839 121.780 119.914 0.046 0.000 2.295 165 V HA -0.265 3.857 4.120 0.003 0.000 0.246 165 V C 2.185 178.368 176.094 0.147 0.000 1.049 165 V CA 1.710 64.065 62.300 0.092 0.000 1.024 165 V CB -0.414 31.466 31.823 0.094 0.000 0.648 165 V HN 0.282 nan 8.190 nan 0.000 0.447 166 I N 0.420 121.073 120.570 0.139 0.000 2.151 166 I HA -0.284 3.887 4.170 0.003 0.000 0.243 166 I C 2.451 178.691 176.117 0.205 0.000 1.080 166 I CA 1.686 63.060 61.300 0.124 0.000 1.339 166 I CB -0.567 37.395 38.000 -0.063 0.000 1.039 166 I HN 0.372 nan 8.210 nan 0.000 0.409 167 N N 0.957 119.798 118.700 0.234 0.000 2.120 167 N HA -0.161 4.581 4.740 0.003 0.000 0.188 167 N C 1.583 177.195 175.510 0.170 0.000 1.024 167 N CA 1.278 54.455 53.050 0.212 0.000 0.852 167 N CB -0.541 38.009 38.487 0.105 0.000 1.003 167 N HN 0.372 nan 8.380 nan 0.000 0.424 168 N N 0.999 119.781 118.700 0.137 0.000 2.142 168 N HA -0.023 4.718 4.740 0.003 0.000 0.186 168 N C 1.948 177.552 175.510 0.158 0.000 1.023 168 N CA 0.465 53.589 53.050 0.122 0.000 0.852 168 N CB -0.424 38.116 38.487 0.089 0.000 0.998 168 N HN 0.265 nan 8.380 nan 0.000 0.424 169 L N 0.611 121.960 121.223 0.210 0.000 2.046 169 L HA -0.110 4.231 4.340 0.003 0.000 0.208 169 L C 2.224 179.285 176.870 0.317 0.000 1.077 169 L CA 0.790 55.786 54.840 0.261 0.000 0.747 169 L CB -0.485 41.803 42.059 0.383 0.000 0.896 169 L HN 0.120 nan 8.230 nan 0.000 0.432 170 L N -0.875 120.564 121.223 0.361 0.000 2.046 170 L HA -0.240 4.101 4.340 0.003 0.000 0.208 170 L C 2.612 179.705 176.870 0.372 0.000 1.077 170 L CA 0.824 55.922 54.840 0.428 0.000 0.747 170 L CB -0.471 41.790 42.059 0.337 0.000 0.896 170 L HN 0.286 nan 8.230 nan 0.000 0.432 171 L N 0.207 121.582 121.223 0.254 0.000 2.013 171 L HA -0.264 4.078 4.340 0.003 0.000 0.212 171 L C 2.364 179.310 176.870 0.126 0.000 1.073 171 L CA 1.969 56.919 54.840 0.183 0.000 0.753 171 L CB -1.097 41.041 42.059 0.132 0.000 0.890 171 L HN 0.398 nan 8.230 nan 0.000 0.432 172 N N 0.101 118.868 118.700 0.112 0.000 2.104 172 N HA -0.145 4.597 4.740 0.003 0.000 0.190 172 N C 1.826 177.351 175.510 0.026 0.000 1.024 172 N CA 1.599 54.686 53.050 0.061 0.000 0.853 172 N CB -0.292 38.229 38.487 0.056 0.000 1.008 172 N HN 0.379 nan 8.380 nan 0.000 0.424 173 A N 0.731 123.579 122.820 0.047 0.000 1.865 173 A HA -0.191 4.130 4.320 0.003 0.000 0.217 173 A C 2.438 179.901 177.584 -0.202 0.000 1.191 173 A CA 2.487 54.494 52.037 -0.051 0.000 0.623 173 A CB -1.124 17.897 19.000 0.035 0.000 0.826 173 A HN 0.482 nan 8.150 nan 0.000 0.444 174 S N 0.073 115.655 115.700 -0.198 0.000 2.368 174 S HA -0.169 4.302 4.470 0.003 0.000 0.225 174 S C 1.899 176.433 174.600 -0.110 0.000 1.030 174 S CA 1.477 59.526 58.200 -0.251 0.000 0.999 174 S CB -0.854 62.345 63.200 -0.002 0.000 0.844 174 S HN 0.448 nan 8.310 nan 0.000 0.459 175 I N 2.620 123.169 120.570 -0.036 0.000 2.091 175 I HA -0.242 3.929 4.170 0.003 0.000 0.239 175 I C 3.128 179.218 176.117 -0.045 0.000 1.061 175 I CA 1.537 62.823 61.300 -0.022 0.000 1.317 175 I CB -0.732 37.270 38.000 0.002 0.000 1.031 175 I HN 0.462 nan 8.210 nan 0.000 0.401 176 A N -0.079 122.707 122.820 -0.056 0.000 1.978 176 A HA -0.210 4.111 4.320 0.003 0.000 0.220 176 A C 2.252 179.789 177.584 -0.079 0.000 1.170 176 A CA 2.178 54.179 52.037 -0.060 0.000 0.636 176 A CB -0.654 18.310 19.000 -0.059 0.000 0.810 176 A HN 0.543 nan 8.150 nan 0.000 0.448 177 S N -1.810 113.817 115.700 -0.122 0.000 2.572 177 S HA 0.186 4.658 4.470 0.003 0.000 0.228 177 S C 0.300 174.833 174.600 -0.111 0.000 0.963 177 S CA 0.340 58.462 58.200 -0.130 0.000 0.939 177 S CB -0.807 62.279 63.200 -0.190 0.000 0.804 177 S HN 0.550 nan 8.310 nan 0.000 0.480 178 N N 0.948 119.596 118.700 -0.086 0.000 2.725 178 N HA -0.161 4.581 4.740 0.003 0.000 0.251 178 N C -0.620 174.857 175.510 -0.055 0.000 1.031 178 N CA 0.877 53.894 53.050 -0.055 0.000 0.720 178 N CB -0.768 37.697 38.487 -0.036 0.000 0.930 178 N HN 0.586 nan 8.380 nan 0.000 0.543 179 E N -0.020 120.127 120.200 -0.088 0.000 2.232 179 E HA 0.474 4.826 4.350 0.003 0.000 0.265 179 E C 0.024 176.647 176.600 0.038 0.000 1.001 179 E CA -0.818 55.549 56.400 -0.055 0.000 0.870 179 E CB 0.761 30.320 29.700 -0.236 0.000 1.175 179 E HN 0.314 nan 8.360 nan 0.000 0.407 180 N N 0.050 118.816 118.700 0.110 0.000 2.444 180 N HA 0.296 5.037 4.740 0.003 0.000 0.255 180 N C -1.137 174.496 175.510 0.205 0.000 1.255 180 N CA 0.145 53.271 53.050 0.128 0.000 0.933 180 N CB 0.613 39.168 38.487 0.113 0.000 1.143 180 N HN 0.485 nan 8.380 nan 0.000 0.453 181 A N 2.329 125.239 122.820 0.151 0.000 2.511 181 A HA 0.236 4.557 4.320 0.003 0.000 0.242 181 A C -2.008 175.682 177.584 0.177 0.000 1.069 181 A CA -0.838 51.298 52.037 0.165 0.000 0.763 181 A CB -0.561 18.498 19.000 0.099 0.000 1.001 181 A HN 0.659 nan 8.150 nan 0.000 0.498 182 P HA 0.336 nan 4.420 nan 0.000 0.271 182 P C 0.399 177.714 177.300 0.025 0.000 1.218 182 P CA 0.330 63.452 63.100 0.035 0.000 0.780 182 P CB 1.234 32.950 31.700 0.026 0.000 0.901 183 G N 0.310 109.098 108.800 -0.019 0.000 3.212 183 G HA2 0.458 4.420 3.960 0.003 0.000 0.188 183 G HA3 0.458 4.420 3.960 0.003 0.000 0.188 183 G C 0.887 175.814 174.900 0.045 0.000 1.254 183 G CA 0.011 45.117 45.100 0.011 0.000 0.957 183 G HN 0.373 nan 8.290 nan 0.000 0.596 184 A N -0.329 122.528 122.820 0.061 0.000 2.019 184 A HA -0.009 4.312 4.320 0.003 0.000 0.219 184 A C 1.799 179.414 177.584 0.051 0.000 1.164 184 A CA 2.216 54.324 52.037 0.118 0.000 0.644 184 A CB -0.493 18.579 19.000 0.120 0.000 0.805 184 A HN 0.475 nan 8.150 nan 0.000 0.449 185 D N -0.516 119.873 120.400 -0.018 0.000 2.219 185 D HA -0.099 4.543 4.640 0.003 0.000 0.205 185 D C 1.685 177.898 176.300 -0.144 0.000 0.970 185 D CA 1.402 55.359 54.000 -0.072 0.000 0.851 185 D CB -0.051 40.707 40.800 -0.069 0.000 0.943 185 D HN 0.538 nan 8.370 nan 0.000 0.488 186 E N -0.411 119.672 120.200 -0.196 0.000 2.166 186 E HA 0.029 4.381 4.350 0.003 0.000 0.192 186 E C 1.571 178.042 176.600 -0.214 0.000 0.967 186 E CA -0.000 56.197 56.400 -0.338 0.000 0.840 186 E CB -0.260 29.044 29.700 -0.661 0.000 0.795 186 E HN 0.189 nan 8.360 nan 0.000 0.470 187 F N 0.646 120.482 119.950 -0.190 0.000 2.098 187 F HA -0.094 4.434 4.527 0.002 0.000 0.294 187 F C 1.912 177.620 175.800 -0.152 0.000 1.107 187 F CA 0.828 58.751 58.000 -0.128 0.000 1.234 187 F CB -0.272 38.737 39.000 0.015 0.000 1.002 187 F HN 0.061 nan 8.300 nan 0.000 0.472 188 L N 1.276 122.457 121.223 -0.071 0.000 1.989 188 L HA -0.086 4.256 4.340 0.003 0.000 0.211 188 L C -0.796 175.867 176.870 -0.345 0.000 1.071 188 L CA 2.240 56.969 54.840 -0.186 0.000 0.749 188 L CB -1.984 40.031 42.059 -0.073 0.000 0.890 188 L HN -0.005 nan 8.230 nan 0.000 0.431 189 P HA -0.175 nan 4.420 nan 0.000 0.216 189 P C 2.019 179.095 177.300 -0.374 0.000 1.154 189 P CA 1.687 64.588 63.100 -0.331 0.000 0.865 189 P CB -0.053 31.490 31.700 -0.262 0.000 0.789 190 V N -0.807 118.794 119.914 -0.522 0.000 2.453 190 V HA -0.186 3.935 4.120 0.003 0.000 0.247 190 V C 2.360 178.068 176.094 -0.643 0.000 1.048 190 V CA 1.404 63.251 62.300 -0.756 0.000 1.049 190 V CB -1.204 29.982 31.823 -1.062 0.000 0.672 190 V HN 0.060 nan 8.190 nan 0.000 0.457 191 L N 0.243 121.050 121.223 -0.694 0.000 2.017 191 L HA -0.125 4.216 4.340 0.003 0.000 0.208 191 L C 2.186 178.882 176.870 -0.289 0.000 1.073 191 L CA 1.859 56.380 54.840 -0.531 0.000 0.745 191 L CB -0.550 41.133 42.059 -0.627 0.000 0.894 191 L HN 0.221 nan 8.230 nan 0.000 0.432 192 I N -1.390 119.018 120.570 -0.271 0.000 2.118 192 I HA -0.383 3.789 4.170 0.003 0.000 0.241 192 I C 2.441 178.507 176.117 -0.085 0.000 1.070 192 I CA 2.098 63.300 61.300 -0.163 0.000 1.327 192 I CB -0.627 37.228 38.000 -0.240 0.000 1.034 192 I HN 0.363 nan 8.210 nan 0.000 0.405 193 Y N 1.232 121.398 120.300 -0.223 0.000 2.145 193 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 193 Y C 2.505 178.349 175.900 -0.094 0.000 1.145 193 Y CA 1.746 59.763 58.100 -0.139 0.000 1.148 193 Y CB -0.391 37.977 38.460 -0.152 0.000 0.981 193 Y HN -0.138 nan 8.280 nan 0.000 0.507 194 V N -0.350 119.554 119.914 -0.017 0.000 2.332 194 V HA -0.367 3.755 4.120 0.003 0.000 0.248 194 V C 2.241 178.289 176.094 -0.077 0.000 1.055 194 V CA 2.490 64.772 62.300 -0.031 0.000 1.038 194 V CB -1.099 30.688 31.823 -0.061 0.000 0.651 194 V HN 0.515 nan 8.190 nan 0.000 0.450 195 T N 0.062 114.564 114.554 -0.087 0.000 2.737 195 T HA -0.072 4.280 4.350 0.003 0.000 0.265 195 T C 1.840 176.490 174.700 -0.083 0.000 1.038 195 T CA 1.645 63.710 62.100 -0.058 0.000 1.144 195 T CB -0.264 68.580 68.868 -0.039 0.000 0.866 195 T HN 0.327 nan 8.240 nan 0.000 0.434 196 I N 0.952 121.450 120.570 -0.120 0.000 2.118 196 I HA -0.254 3.918 4.170 0.003 0.000 0.241 196 I C 2.644 178.630 176.117 -0.218 0.000 1.070 196 I CA 1.325 62.524 61.300 -0.169 0.000 1.327 196 I CB -0.327 37.558 38.000 -0.191 0.000 1.034 196 I HN 0.123 nan 8.210 nan 0.000 0.405 197 K N 0.799 121.033 120.400 -0.277 0.000 2.057 197 K HA -0.115 4.207 4.320 0.003 0.000 0.207 197 K C 2.214 178.740 176.600 -0.122 0.000 1.049 197 K CA 1.630 57.775 56.287 -0.236 0.000 0.931 197 K CB -0.509 31.818 32.500 -0.289 0.000 0.714 197 K HN 0.359 nan 8.250 nan 0.000 0.440 198 A N 1.690 124.464 122.820 -0.076 0.000 1.969 198 A HA -0.176 4.146 4.320 0.003 0.000 0.218 198 A C 0.870 178.440 177.584 -0.024 0.000 1.169 198 A CA 0.965 52.989 52.037 -0.023 0.000 0.635 198 A CB -0.635 18.372 19.000 0.011 0.000 0.810 198 A HN 0.503 nan 8.150 nan 0.000 0.445 199 N N -0.559 118.104 118.700 -0.061 0.000 2.678 199 N HA -0.110 4.631 4.740 0.003 0.000 0.268 199 N C -2.772 172.776 175.510 0.063 0.000 1.010 199 N CA 0.791 53.798 53.050 -0.072 0.000 0.784 199 N CB -0.785 37.548 38.487 -0.257 0.000 0.905 199 N HN 0.280 nan 8.380 nan 0.000 0.552 200 P HA 0.284 nan 4.420 nan 0.000 0.276 200 P C -2.486 174.954 177.300 0.232 0.000 1.235 200 P CA -1.183 62.011 63.100 0.157 0.000 0.772 200 P CB 0.409 32.190 31.700 0.135 0.000 0.871 201 P HA 0.042 nan 4.420 nan 0.000 0.268 201 P C -0.222 177.210 177.300 0.219 0.000 1.205 201 P CA 0.346 63.592 63.100 0.242 0.000 0.771 201 P CB 0.111 31.889 31.700 0.130 0.000 0.858 202 Q N -0.268 119.652 119.800 0.200 0.000 2.463 202 Q HA -0.219 4.122 4.340 0.003 0.000 0.299 202 Q C 0.588 176.714 176.000 0.209 0.000 1.353 202 Q CA -0.124 55.792 55.803 0.189 0.000 0.828 202 Q CB -1.836 27.048 28.738 0.243 0.000 1.157 202 Q HN 0.384 nan 8.270 nan 0.000 0.436 203 L N -0.550 120.796 121.223 0.206 0.000 2.083 203 L HA -0.163 4.178 4.340 0.003 0.000 0.209 203 L C 2.173 179.145 176.870 0.170 0.000 1.083 203 L CA 2.735 57.687 54.840 0.187 0.000 0.752 203 L CB -0.261 41.894 42.059 0.160 0.000 0.899 203 L HN 0.532 nan 8.230 nan 0.000 0.433 204 H N -1.269 117.844 119.070 0.072 0.000 2.326 204 H HA -0.081 4.477 4.556 0.003 0.000 0.301 204 H C 2.155 177.496 175.328 0.021 0.000 1.081 204 H CA 1.971 58.043 56.048 0.040 0.000 1.334 204 H CB -0.099 29.674 29.762 0.018 0.000 1.385 204 H HN 0.381 nan 8.280 nan 0.000 0.504 205 S N 0.263 115.900 115.700 -0.105 0.000 2.383 205 S HA -0.140 4.332 4.470 0.003 0.000 0.227 205 S C 1.945 176.449 174.600 -0.160 0.000 1.026 205 S CA 0.889 58.893 58.200 -0.326 0.000 0.981 205 S CB -0.199 62.610 63.200 -0.653 0.000 0.818 205 S HN 0.525 nan 8.310 nan 0.000 0.472 206 N N 1.703 120.482 118.700 0.131 0.000 2.069 206 N HA -0.042 4.699 4.740 0.003 0.000 0.191 206 N C 1.710 177.447 175.510 0.378 0.000 1.031 206 N CA 1.138 54.432 53.050 0.406 0.000 0.852 206 N CB -0.428 38.287 38.487 0.381 0.000 1.018 206 N HN 0.365 nan 8.380 nan 0.000 0.423 207 L N 0.886 122.258 121.223 0.247 0.000 2.056 207 L HA -0.086 4.255 4.340 0.003 0.000 0.207 207 L C 2.495 179.562 176.870 0.327 0.000 1.078 207 L CA 0.640 55.674 54.840 0.323 0.000 0.749 207 L CB -0.562 41.560 42.059 0.106 0.000 0.901 207 L HN 0.133 nan 8.230 nan 0.000 0.433 208 L N -0.976 120.297 121.223 0.083 0.000 2.043 208 L HA -0.303 4.038 4.340 0.003 0.000 0.212 208 L C 2.725 179.692 176.870 0.163 0.000 1.075 208 L CA 1.735 56.598 54.840 0.037 0.000 0.752 208 L CB -0.502 41.463 42.059 -0.157 0.000 0.891 208 L HN 0.265 nan 8.230 nan 0.000 0.432 209 Y N 0.411 120.792 120.300 0.136 0.000 2.200 209 Y HA -0.224 4.327 4.550 0.002 0.000 0.290 209 Y C 2.355 178.436 175.900 0.302 0.000 1.137 209 Y CA 1.526 59.816 58.100 0.316 0.000 1.163 209 Y CB -0.100 38.629 38.460 0.448 0.000 0.988 209 Y HN 0.036 nan 8.280 nan 0.000 0.518 210 I N 0.199 120.964 120.570 0.325 0.000 2.226 210 I HA -0.334 3.838 4.170 0.003 0.000 0.245 210 I C 2.552 178.582 176.117 -0.145 0.000 1.100 210 I CA 1.797 63.130 61.300 0.055 0.000 1.374 210 I CB -0.507 37.507 38.000 0.023 0.000 1.057 210 I HN 0.296 nan 8.210 nan 0.000 0.413 211 Q N 1.034 120.824 119.800 -0.016 0.000 2.061 211 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 211 Q C 2.359 178.288 176.000 -0.118 0.000 0.984 211 Q CA 1.756 57.545 55.803 -0.024 0.000 0.846 211 Q CB 0.046 28.910 28.738 0.209 0.000 0.902 211 Q HN 0.359 nan 8.270 nan 0.000 0.421 212 R N -1.562 118.817 120.500 -0.202 0.000 2.090 212 R HA -0.082 4.260 4.340 0.003 0.000 0.228 212 R C 1.229 177.164 176.300 -0.608 0.000 1.110 212 R CA 1.530 57.334 56.100 -0.493 0.000 0.973 212 R CB 0.130 29.947 30.300 -0.804 0.000 0.869 212 R HN 0.385 nan 8.270 nan 0.000 0.440 213 Y N -0.988 119.219 120.300 -0.156 0.000 2.426 213 Y HA 0.208 4.759 4.550 0.002 0.000 0.249 213 Y C 0.610 176.506 175.900 -0.006 0.000 1.103 213 Y CA -0.884 57.129 58.100 -0.144 0.000 1.256 213 Y CB 0.490 38.712 38.460 -0.397 0.000 1.208 213 Y HN -0.151 nan 8.280 nan 0.000 0.519 214 R N 2.226 122.742 120.500 0.027 0.000 2.698 214 R HA 0.064 4.406 4.340 0.003 0.000 0.266 214 R C -0.194 176.150 176.300 0.073 0.000 1.026 214 R CA -0.105 56.003 56.100 0.013 0.000 1.102 214 R CB 0.356 30.594 30.300 -0.103 0.000 0.978 214 R HN 0.081 nan 8.270 nan 0.000 0.436 215 R N 3.171 123.692 120.500 0.036 0.000 2.480 215 R HA -0.079 4.262 4.340 0.003 0.000 0.303 215 R C 1.116 177.430 176.300 0.024 0.000 0.985 215 R CA 0.840 56.968 56.100 0.046 0.000 1.051 215 R CB 0.318 30.565 30.300 -0.089 0.000 0.935 215 R HN 0.891 nan 8.270 nan 0.000 0.410 216 E N 2.189 122.420 120.200 0.052 0.000 2.118 216 E HA -0.222 4.130 4.350 0.003 0.000 0.195 216 E C 1.089 177.688 176.600 -0.001 0.000 0.992 216 E CA 1.834 58.242 56.400 0.013 0.000 0.804 216 E CB -0.000 29.710 29.700 0.017 0.000 0.741 216 E HN 0.606 nan 8.360 nan 0.000 0.458 217 S N 0.403 116.103 115.700 -0.000 0.000 2.469 217 S HA -0.036 4.436 4.470 0.003 0.000 0.238 217 S C 1.608 176.201 174.600 -0.012 0.000 0.998 217 S CA 0.643 58.839 58.200 -0.007 0.000 0.957 217 S CB 0.069 63.262 63.200 -0.012 0.000 0.764 217 S HN 0.115 nan 8.310 nan 0.000 0.514 218 K N 0.383 120.771 120.400 -0.020 0.000 2.352 218 K HA 0.351 4.673 4.320 0.003 0.000 0.194 218 K C 0.281 176.867 176.600 -0.024 0.000 1.038 218 K CA -0.049 56.224 56.287 -0.024 0.000 1.023 218 K CB -0.430 32.048 32.500 -0.037 0.000 0.840 218 K HN 0.347 nan 8.250 nan 0.000 0.519 219 L N 2.541 123.743 121.223 -0.035 0.000 2.423 219 L HA 0.132 4.474 4.340 0.003 0.000 0.249 219 L C -0.421 176.451 176.870 0.002 0.000 1.276 219 L CA -0.432 54.380 54.840 -0.046 0.000 1.199 219 L CB -0.349 41.649 42.059 -0.101 0.000 1.407 219 L HN -0.086 nan 8.230 nan 0.000 0.410 220 V N -0.261 119.666 119.914 0.021 0.000 3.202 220 V HA 1.027 5.149 4.120 0.003 0.000 0.306 220 V C 0.533 176.656 176.094 0.049 0.000 1.283 220 V CA -0.220 62.100 62.300 0.033 0.000 1.065 220 V CB 0.911 32.745 31.823 0.018 0.000 1.079 220 V HN 0.694 nan 8.190 nan 0.000 0.448 221 G N 0.435 109.260 108.800 0.041 0.000 2.574 221 G HA2 -0.319 3.643 3.960 0.003 0.000 0.286 221 G HA3 -0.319 3.643 3.960 0.003 0.000 0.286 221 G C 0.770 175.707 174.900 0.062 0.000 1.212 221 G CA 1.196 46.317 45.100 0.036 0.000 0.979 221 G HN 1.437 nan 8.290 nan 0.000 0.557 222 E N 0.564 120.812 120.200 0.080 0.000 2.152 222 E HA 0.129 4.481 4.350 0.003 0.000 0.192 222 E C 2.923 179.691 176.600 0.280 0.000 0.983 222 E CA 1.413 57.900 56.400 0.146 0.000 0.818 222 E CB -0.356 29.458 29.700 0.190 0.000 0.758 222 E HN 0.804 nan 8.360 nan 0.000 0.467 223 A N 1.338 124.286 122.820 0.213 0.000 1.883 223 A HA -0.161 4.160 4.320 0.003 0.000 0.217 223 A C 2.369 180.093 177.584 0.233 0.000 1.186 223 A CA 1.903 54.071 52.037 0.219 0.000 0.624 223 A CB -0.708 18.360 19.000 0.113 0.000 0.822 223 A HN 0.379 nan 8.150 nan 0.000 0.444 224 A N -1.970 120.953 122.820 0.171 0.000 1.968 224 A HA -0.020 4.302 4.320 0.003 0.000 0.217 224 A C 2.094 179.780 177.584 0.171 0.000 1.169 224 A CA 1.503 53.652 52.037 0.188 0.000 0.638 224 A CB -0.701 18.373 19.000 0.123 0.000 0.812 224 A HN 0.718 nan 8.150 nan 0.000 0.446 225 Y N -0.434 119.845 120.300 -0.035 0.000 2.145 225 Y HA -0.204 4.347 4.550 0.003 0.000 0.286 225 Y C 1.852 177.584 175.900 -0.280 0.000 1.145 225 Y CA 1.990 59.955 58.100 -0.225 0.000 1.148 225 Y CB -0.447 37.745 38.460 -0.447 0.000 0.981 225 Y HN 0.291 nan 8.280 nan 0.000 0.507 226 F N -1.672 118.324 119.950 0.077 0.000 2.259 226 F HA -0.140 4.389 4.527 0.003 0.000 0.298 226 F C 2.138 177.976 175.800 0.062 0.000 1.088 226 F CA 1.062 59.071 58.000 0.015 0.000 1.358 226 F CB -0.707 38.354 39.000 0.102 0.000 1.040 226 F HN 0.110 nan 8.300 nan 0.000 0.505 227 F N 1.191 121.217 119.950 0.126 0.000 2.171 227 F HA -0.199 4.329 4.527 0.002 0.000 0.300 227 F C 2.377 178.182 175.800 0.008 0.000 1.090 227 F CA 1.800 59.847 58.000 0.078 0.000 1.293 227 F CB -0.939 38.106 39.000 0.074 0.000 1.013 227 F HN -0.185 nan 8.300 nan 0.000 0.486 228 T N 0.383 114.874 114.554 -0.105 0.000 2.788 228 T HA -0.183 4.168 4.350 0.003 0.000 0.268 228 T C 1.879 176.424 174.700 -0.258 0.000 1.044 228 T CA 1.410 63.378 62.100 -0.221 0.000 1.139 228 T CB -0.412 68.350 68.868 -0.177 0.000 0.867 228 T HN 0.359 nan 8.240 nan 0.000 0.454 229 N N 0.880 119.419 118.700 -0.267 0.000 2.069 229 N HA -0.040 4.702 4.740 0.003 0.000 0.191 229 N C 1.943 177.405 175.510 -0.080 0.000 1.031 229 N CA 1.162 54.122 53.050 -0.151 0.000 0.852 229 N CB -0.208 38.293 38.487 0.023 0.000 1.018 229 N HN 0.342 nan 8.380 nan 0.000 0.423 230 I N 1.247 121.771 120.570 -0.077 0.000 2.439 230 I HA -0.164 4.008 4.170 0.003 0.000 0.251 230 I C 2.054 178.073 176.117 -0.164 0.000 1.139 230 I CA 0.529 61.777 61.300 -0.087 0.000 1.438 230 I CB 0.103 38.090 38.000 -0.021 0.000 1.085 230 I HN 0.077 nan 8.210 nan 0.000 0.427 231 L N 0.221 121.259 121.223 -0.310 0.000 2.079 231 L HA -0.234 4.107 4.340 0.003 0.000 0.210 231 L C 2.716 179.515 176.870 -0.118 0.000 1.081 231 L CA 1.809 56.492 54.840 -0.261 0.000 0.752 231 L CB -0.639 41.206 42.059 -0.358 0.000 0.896 231 L HN 0.407 nan 8.230 nan 0.000 0.433 232 S N -0.593 115.042 115.700 -0.107 0.000 2.425 232 S HA -0.014 4.458 4.470 0.003 0.000 0.225 232 S C 2.155 176.757 174.600 0.004 0.000 1.024 232 S CA 0.490 58.663 58.200 -0.045 0.000 0.951 232 S CB -0.189 62.973 63.200 -0.063 0.000 0.796 232 S HN 0.305 nan 8.310 nan 0.000 0.498 233 A N 2.164 124.967 122.820 -0.029 0.000 1.883 233 A HA -0.160 4.162 4.320 0.003 0.000 0.217 233 A C 2.203 179.825 177.584 0.063 0.000 1.186 233 A CA 1.768 53.806 52.037 0.001 0.000 0.624 233 A CB -1.094 17.875 19.000 -0.050 0.000 0.822 233 A HN 0.697 nan 8.150 nan 0.000 0.444 234 E N -0.346 119.871 120.200 0.028 0.000 2.070 234 E HA -0.238 4.114 4.350 0.003 0.000 0.197 234 E C 2.264 178.903 176.600 0.065 0.000 1.004 234 E CA 1.580 58.011 56.400 0.051 0.000 0.805 234 E CB -0.224 29.503 29.700 0.045 0.000 0.744 234 E HN 0.560 nan 8.360 nan 0.000 0.451 235 S N -0.598 115.137 115.700 0.059 0.000 2.359 235 S HA -0.200 4.271 4.470 0.003 0.000 0.224 235 S C 1.745 176.384 174.600 0.065 0.000 1.035 235 S CA 1.454 59.685 58.200 0.052 0.000 1.018 235 S CB -0.536 62.690 63.200 0.043 0.000 0.876 235 S HN 0.459 nan 8.310 nan 0.000 0.448 236 F N 1.619 121.551 119.950 -0.030 0.000 2.102 236 F HA 0.007 4.536 4.527 0.003 0.000 0.298 236 F C 1.887 177.672 175.800 -0.024 0.000 1.105 236 F CA 1.609 59.591 58.000 -0.030 0.000 1.239 236 F CB -0.366 38.611 39.000 -0.037 0.000 0.991 236 F HN 0.223 nan 8.300 nan 0.000 0.474 237 I N -0.602 120.069 120.570 0.170 0.000 2.179 237 I HA -0.336 3.836 4.170 0.003 0.000 0.242 237 I C 2.556 178.651 176.117 -0.036 0.000 1.088 237 I CA 1.462 62.806 61.300 0.073 0.000 1.357 237 I CB -0.847 37.209 38.000 0.093 0.000 1.051 237 I HN 0.051 nan 8.210 nan 0.000 0.409 238 S N 0.733 116.419 115.700 -0.023 0.000 2.392 238 S HA -0.184 4.287 4.470 0.003 0.000 0.232 238 S C 1.396 175.947 174.600 -0.083 0.000 1.041 238 S CA 1.516 59.691 58.200 -0.041 0.000 1.026 238 S CB -0.292 62.888 63.200 -0.033 0.000 0.845 238 S HN 0.434 nan 8.310 nan 0.000 0.465 239 N N 0.622 119.230 118.700 -0.154 0.000 2.279 239 N HA 0.296 5.038 4.740 0.003 0.000 0.226 239 N C -0.408 174.927 175.510 -0.291 0.000 1.126 239 N CA 0.016 52.948 53.050 -0.197 0.000 0.846 239 N CB 0.153 38.523 38.487 -0.195 0.000 1.050 239 N HN 0.392 nan 8.380 nan 0.000 0.502 240 I N 2.164 122.572 120.570 -0.270 0.000 2.533 240 I HA -0.043 4.128 4.170 0.003 0.000 0.284 240 I C 0.052 176.050 176.117 -0.198 0.000 1.109 240 I CA 0.143 61.275 61.300 -0.281 0.000 1.412 240 I CB 0.430 38.359 38.000 -0.118 0.000 1.396 240 I HN 0.109 nan 8.210 nan 0.000 0.543 241 D N 4.747 124.916 120.400 -0.385 0.000 2.732 241 D HA 0.440 5.082 4.640 0.003 0.000 0.292 241 D C 0.576 176.247 176.300 -1.048 0.000 1.135 241 D CA -0.559 52.994 54.000 -0.744 0.000 1.071 241 D CB 0.850 41.384 40.800 -0.444 0.000 1.457 241 D HN 0.347 nan 8.370 nan 0.000 0.547 242 A N 0.139 122.094 122.820 -1.440 0.000 1.903 242 A HA -0.301 4.021 4.320 0.003 0.000 0.219 242 A C 1.905 179.315 177.584 -0.291 0.000 1.191 242 A CA 2.715 54.300 52.037 -0.755 0.000 0.638 242 A CB -0.949 17.837 19.000 -0.357 0.000 0.823 242 A HN 0.652 nan 8.150 nan 0.000 0.451 243 K N -0.033 120.216 120.400 -0.251 0.000 2.148 243 K HA -0.124 4.197 4.320 0.003 0.000 0.204 243 K C 2.118 178.664 176.600 -0.089 0.000 1.050 243 K CA 1.720 57.933 56.287 -0.124 0.000 0.942 243 K CB -0.196 32.238 32.500 -0.109 0.000 0.724 243 K HN 0.611 nan 8.250 nan 0.000 0.446 244 S N 0.685 116.294 115.700 -0.153 0.000 2.489 244 S HA -0.047 4.425 4.470 0.003 0.000 0.228 244 S C 1.581 176.231 174.600 0.083 0.000 0.995 244 S CA 0.506 58.649 58.200 -0.096 0.000 0.934 244 S CB -0.455 62.544 63.200 -0.334 0.000 0.771 244 S HN 0.509 nan 8.310 nan 0.000 0.522 245 I N -2.671 117.935 120.570 0.060 0.000 3.856 245 I HA 0.479 4.650 4.170 0.003 0.000 0.330 245 I C -0.133 176.066 176.117 0.138 0.000 1.546 245 I CA -0.652 60.747 61.300 0.166 0.000 1.132 245 I CB -0.170 37.966 38.000 0.227 0.000 1.157 245 I HN 0.026 nan 8.210 nan 0.000 0.440 246 S N 1.608 117.357 115.700 0.082 0.000 3.711 246 S HA -0.105 4.367 4.470 0.003 0.000 0.374 246 S C -0.150 174.508 174.600 0.096 0.000 0.969 246 S CA 0.589 58.833 58.200 0.073 0.000 1.198 246 S CB -1.680 61.566 63.200 0.076 0.000 0.903 246 S HN 0.548 nan 8.310 nan 0.000 0.493 247 L N 0.696 121.982 121.223 0.105 0.000 2.354 247 L HA 0.533 4.874 4.340 0.003 0.000 0.269 247 L C 0.179 177.103 176.870 0.090 0.000 1.005 247 L CA -1.213 53.708 54.840 0.135 0.000 0.819 247 L CB 1.138 43.349 42.059 0.253 0.000 1.311 247 L HN 0.049 nan 8.230 nan 0.000 0.423 248 D N 1.196 121.644 120.400 0.080 0.000 2.423 248 D HA -0.007 4.635 4.640 0.003 0.000 0.238 248 D C 1.011 177.361 176.300 0.084 0.000 1.142 248 D CA 0.039 54.074 54.000 0.057 0.000 0.884 248 D CB 0.992 41.819 40.800 0.044 0.000 1.199 248 D HN 0.496 nan 8.370 nan 0.000 0.438 249 E N 1.107 121.342 120.200 0.058 0.000 2.077 249 E HA -0.195 4.157 4.350 0.003 0.000 0.193 249 E C 1.732 178.401 176.600 0.114 0.000 0.989 249 E CA 1.145 57.595 56.400 0.083 0.000 0.800 249 E CB -0.104 29.617 29.700 0.035 0.000 0.746 249 E HN 0.485 nan 8.360 nan 0.000 0.452 250 A N 1.791 124.647 122.820 0.061 0.000 1.933 250 A HA -0.245 4.077 4.320 0.003 0.000 0.218 250 A C 2.111 179.704 177.584 0.016 0.000 1.175 250 A CA 1.636 53.693 52.037 0.034 0.000 0.628 250 A CB -0.473 18.536 19.000 0.015 0.000 0.814 250 A HN 0.276 nan 8.150 nan 0.000 0.444 251 E N -1.290 118.928 120.200 0.030 0.000 2.051 251 E HA -0.199 4.153 4.350 0.003 0.000 0.192 251 E C 1.784 178.356 176.600 -0.046 0.000 0.991 251 E CA 1.375 57.772 56.400 -0.005 0.000 0.799 251 E CB -0.256 29.463 29.700 0.032 0.000 0.748 251 E HN 0.625 nan 8.360 nan 0.000 0.449 252 F N 1.571 121.466 119.950 -0.092 0.000 2.102 252 F HA -0.163 4.365 4.527 0.002 0.000 0.298 252 F C 2.225 177.931 175.800 -0.156 0.000 1.105 252 F CA 1.784 59.719 58.000 -0.108 0.000 1.239 252 F CB -0.040 38.963 39.000 0.005 0.000 0.991 252 F HN 0.003 nan 8.300 nan 0.000 0.474 253 E N 0.637 120.838 120.200 0.002 0.000 2.106 253 E HA -0.179 4.173 4.350 0.003 0.000 0.192 253 E C 2.198 178.680 176.600 -0.197 0.000 0.984 253 E CA 1.019 57.368 56.400 -0.085 0.000 0.806 253 E CB -0.276 29.451 29.700 0.045 0.000 0.750 253 E HN 0.177 nan 8.360 nan 0.000 0.458 254 K N 0.415 120.706 120.400 -0.182 0.000 2.057 254 K HA -0.111 4.211 4.320 0.003 0.000 0.206 254 K C 1.597 178.018 176.600 -0.298 0.000 1.050 254 K CA 1.102 57.278 56.287 -0.184 0.000 0.935 254 K CB -0.196 32.225 32.500 -0.131 0.000 0.715 254 K HN 0.135 nan 8.250 nan 0.000 0.439 255 N N 0.781 119.180 118.700 -0.502 0.000 2.104 255 N HA -0.164 4.577 4.740 0.003 0.000 0.190 255 N C 1.780 176.854 175.510 -0.727 0.000 1.024 255 N CA 1.205 53.749 53.050 -0.844 0.000 0.853 255 N CB -0.207 37.219 38.487 -1.768 0.000 1.008 255 N HN 0.204 nan 8.380 nan 0.000 0.424 256 M N 1.148 120.366 119.600 -0.637 0.000 2.159 256 M HA -0.060 4.422 4.480 0.003 0.000 0.263 256 M C 1.727 177.933 176.300 -0.157 0.000 1.063 256 M CA 1.192 56.308 55.300 -0.307 0.000 1.110 256 M CB -0.782 31.619 32.600 -0.331 0.000 1.374 256 M HN 0.165 nan 8.290 nan 0.000 0.411 257 E N -0.589 119.512 120.200 -0.165 0.000 2.112 257 E HA -0.043 4.309 4.350 0.003 0.000 0.190 257 E C 2.174 178.728 176.600 -0.077 0.000 0.979 257 E CA 0.794 57.137 56.400 -0.094 0.000 0.814 257 E CB -0.072 29.579 29.700 -0.081 0.000 0.762 257 E HN 0.383 nan 8.360 nan 0.000 0.460 258 S N 0.960 116.597 115.700 -0.105 0.000 2.382 258 S HA -0.139 4.332 4.470 0.003 0.000 0.228 258 S C 2.059 176.640 174.600 -0.033 0.000 1.027 258 S CA 1.040 59.198 58.200 -0.070 0.000 0.991 258 S CB -0.073 63.073 63.200 -0.090 0.000 0.823 258 S HN 0.368 nan 8.310 nan 0.000 0.469 259 A N 1.768 124.575 122.820 -0.023 0.000 1.873 259 A HA -0.082 4.239 4.320 0.003 0.000 0.215 259 A C 2.121 179.713 177.584 0.014 0.000 1.186 259 A CA 1.209 53.266 52.037 0.034 0.000 0.616 259 A CB -0.490 18.579 19.000 0.115 0.000 0.823 259 A HN 0.398 nan 8.150 nan 0.000 0.442 260 R N -0.552 119.948 120.500 -0.001 0.000 2.094 260 R HA -0.171 4.171 4.340 0.003 0.000 0.239 260 R C 2.397 178.698 176.300 0.003 0.000 1.137 260 R CA 1.475 57.576 56.100 0.001 0.000 0.943 260 R CB -0.542 29.754 30.300 -0.007 0.000 0.850 260 R HN 0.506 nan 8.270 nan 0.000 0.433 261 A N 1.198 124.014 122.820 -0.006 0.000 2.125 261 A HA -0.102 4.220 4.320 0.003 0.000 0.219 261 A C 1.058 178.643 177.584 0.002 0.000 1.156 261 A CA 0.764 52.798 52.037 -0.004 0.000 0.671 261 A CB -0.266 18.728 19.000 -0.011 0.000 0.794 261 A HN 0.183 nan 8.150 nan 0.000 0.459 262 R N 0.000 120.503 120.500 0.005 0.000 2.786 262 R HA 0.000 4.342 4.340 0.003 0.000 0.208 262 R CA 0.000 56.106 56.100 0.010 0.000 0.921 262 R CB 0.000 30.308 30.300 0.014 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535