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 1c9d_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGAENRGXX PLHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.652 176.600 0.087 0.000 1.382 2 E CA 0.000 56.471 56.400 0.118 0.000 0.976 2 E CB 0.000 29.756 29.700 0.093 0.000 0.812 3 R N 0.160 120.683 120.500 0.039 0.000 2.091 3 R HA -0.013 4.327 4.340 -0.001 0.000 0.238 3 R C 1.366 177.582 176.300 -0.140 0.000 1.136 3 R CA 2.228 58.278 56.100 -0.083 0.000 0.959 3 R CB -0.429 29.765 30.300 -0.177 0.000 0.856 3 R HN 0.191 nan 8.270 nan 0.000 0.437 4 Y N 0.088 120.401 120.300 0.021 0.000 2.163 4 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 4 Y C 2.336 178.275 175.900 0.065 0.000 1.136 4 Y CA 1.693 59.783 58.100 -0.016 0.000 1.147 4 Y CB -0.303 38.268 38.460 0.186 0.000 0.987 4 Y HN 0.200 nan 8.280 nan 0.000 0.509 5 E N 0.347 120.734 120.200 0.312 0.000 2.070 5 E HA -0.267 4.082 4.350 -0.001 0.000 0.197 5 E C 1.722 178.427 176.600 0.174 0.000 1.004 5 E CA 1.694 58.256 56.400 0.270 0.000 0.805 5 E CB -0.263 29.553 29.700 0.195 0.000 0.744 5 E HN 0.625 nan 8.360 nan 0.000 0.451 6 N N 0.196 118.948 118.700 0.087 0.000 2.084 6 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 6 N C 1.980 177.494 175.510 0.006 0.000 1.030 6 N CA 0.907 53.981 53.050 0.040 0.000 0.849 6 N CB -0.160 38.332 38.487 0.008 0.000 1.012 6 N HN 0.066 nan 8.380 nan 0.000 0.423 7 L N 0.557 121.731 121.223 -0.082 0.000 1.989 7 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 7 L C 1.668 178.474 176.870 -0.106 0.000 1.071 7 L CA 1.716 56.453 54.840 -0.171 0.000 0.749 7 L CB -0.705 41.134 42.059 -0.367 0.000 0.890 7 L HN 0.040 nan 8.230 nan 0.000 0.431 8 F N 0.235 120.224 119.950 0.066 0.000 2.134 8 F HA -0.145 4.382 4.527 -0.001 0.000 0.299 8 F C 2.584 178.412 175.800 0.046 0.000 1.097 8 F CA 1.234 59.272 58.000 0.063 0.000 1.264 8 F CB -1.495 37.558 39.000 0.089 0.000 1.001 8 F HN 0.231 nan 8.300 nan 0.000 0.479 9 A N -0.780 122.176 122.820 0.226 0.000 1.933 9 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 9 A C 2.198 179.839 177.584 0.095 0.000 1.175 9 A CA 1.680 53.800 52.037 0.137 0.000 0.628 9 A CB -0.849 18.215 19.000 0.107 0.000 0.814 9 A HN 0.445 nan 8.150 nan 0.000 0.444 10 Q N -1.189 118.656 119.800 0.074 0.000 2.050 10 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 10 Q C 1.925 177.955 176.000 0.051 0.000 0.980 10 Q CA 1.290 57.119 55.803 0.044 0.000 0.840 10 Q CB -0.191 28.556 28.738 0.014 0.000 0.898 10 Q HN 0.488 nan 8.270 nan 0.000 0.424 11 L N 0.934 122.199 121.223 0.069 0.000 2.083 11 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 11 L C 1.958 178.879 176.870 0.085 0.000 1.083 11 L CA 1.771 56.659 54.840 0.079 0.000 0.752 11 L CB -1.090 41.039 42.059 0.117 0.000 0.899 11 L HN 0.287 nan 8.230 nan 0.000 0.433 12 N N -0.498 118.263 118.700 0.102 0.000 2.142 12 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 12 N C 1.342 176.883 175.510 0.051 0.000 1.023 12 N CA 1.156 54.251 53.050 0.075 0.000 0.852 12 N CB 0.034 38.567 38.487 0.077 0.000 0.998 12 N HN 0.205 nan 8.380 nan 0.000 0.424 13 D N -0.587 119.843 120.400 0.049 0.000 2.351 13 D HA -0.056 4.583 4.640 -0.001 0.000 0.216 13 D C 1.235 177.553 176.300 0.029 0.000 0.968 13 D CA 0.677 54.698 54.000 0.035 0.000 0.899 13 D CB 0.045 40.865 40.800 0.033 0.000 0.907 13 D HN 0.265 nan 8.370 nan 0.000 0.514 14 R N -0.438 120.082 120.500 0.033 0.000 2.437 14 R HA 0.267 4.607 4.340 -0.001 0.000 0.257 14 R C -0.050 176.266 176.300 0.026 0.000 0.927 14 R CA -0.293 55.822 56.100 0.026 0.000 1.078 14 R CB 0.406 30.721 30.300 0.025 0.000 1.161 14 R HN -0.164 nan 8.270 nan 0.000 0.529 15 R N 1.135 121.653 120.500 0.031 0.000 3.251 15 R HA -0.217 4.122 4.340 -0.001 0.000 0.249 15 R C -1.154 175.164 176.300 0.030 0.000 0.949 15 R CA 0.893 57.010 56.100 0.028 0.000 0.645 15 R CB -1.093 29.219 30.300 0.019 0.000 1.065 15 R HN 0.303 nan 8.270 nan 0.000 0.452 16 E N -1.476 118.749 120.200 0.043 0.000 2.343 16 E HA 0.582 4.932 4.350 -0.001 0.000 0.270 16 E C 0.062 176.703 176.600 0.068 0.000 0.895 16 E CA -0.425 56.002 56.400 0.045 0.000 0.767 16 E CB 1.711 31.436 29.700 0.041 0.000 1.248 16 E HN 0.311 nan 8.360 nan 0.000 0.440 17 G N 0.266 109.106 108.800 0.066 0.000 2.488 17 G HA2 0.611 4.570 3.960 -0.001 0.000 0.318 17 G HA3 0.611 4.570 3.960 -0.001 0.000 0.318 17 G C -1.084 173.883 174.900 0.111 0.000 1.188 17 G CA -0.409 44.746 45.100 0.092 0.000 0.944 17 G HN 0.482 nan 8.290 nan 0.000 0.495 18 A N -0.244 122.661 122.820 0.142 0.000 2.292 18 A HA 0.630 4.949 4.320 -0.001 0.000 0.319 18 A C -1.299 176.368 177.584 0.138 0.000 1.206 18 A CA -0.540 51.563 52.037 0.111 0.000 0.835 18 A CB 0.811 19.868 19.000 0.094 0.000 1.164 18 A HN 0.766 nan 8.150 nan 0.000 0.505 19 F N 3.896 123.830 119.950 -0.026 0.000 2.361 19 F HA 0.559 5.085 4.527 -0.001 0.000 0.364 19 F C -0.845 174.938 175.800 -0.028 0.000 1.117 19 F CA -1.200 56.783 58.000 -0.029 0.000 1.071 19 F CB 1.412 40.386 39.000 -0.043 0.000 1.188 19 F HN 0.226 nan 8.300 nan 0.000 0.464 20 V N 9.043 128.574 119.914 -0.638 0.000 2.326 20 V HA 0.392 4.511 4.120 -0.001 0.000 0.281 20 V C -2.168 173.567 176.094 -0.598 0.000 1.015 20 V CA -1.551 60.414 62.300 -0.559 0.000 0.823 20 V CB 1.098 32.758 31.823 -0.272 0.000 1.009 20 V HN 0.606 nan 8.190 nan 0.000 0.436 21 P HA 0.395 nan 4.420 nan 0.000 0.281 21 P C -1.106 176.196 177.300 0.002 0.000 1.249 21 P CA -0.427 62.520 63.100 -0.254 0.000 0.810 21 P CB 1.656 33.241 31.700 -0.192 0.000 1.008 22 F N 2.804 122.739 119.950 -0.025 0.000 2.546 22 F HA 0.591 5.117 4.527 -0.001 0.000 0.320 22 F C -1.066 174.747 175.800 0.022 0.000 1.076 22 F CA -0.499 57.509 58.000 0.013 0.000 0.928 22 F CB 1.680 40.713 39.000 0.054 0.000 1.189 22 F HN 0.293 nan 8.300 nan 0.000 0.465 23 V N 0.550 119.922 119.914 -0.903 0.000 3.178 23 V HA 0.594 4.714 4.120 -0.001 0.000 0.302 23 V C -0.885 174.668 176.094 -0.902 0.000 1.262 23 V CA -0.881 61.049 62.300 -0.617 0.000 1.030 23 V CB 1.244 32.912 31.823 -0.258 0.000 1.074 23 V HN 0.784 nan 8.190 nan 0.000 0.438 24 T N 3.411 117.726 114.554 -0.399 0.000 2.767 24 T HA 0.579 4.929 4.350 -0.001 0.000 0.288 24 T C 0.030 174.650 174.700 -0.132 0.000 0.963 24 T CA -0.248 61.727 62.100 -0.208 0.000 1.019 24 T CB 0.784 69.666 68.868 0.024 0.000 0.923 24 T HN 0.633 nan 8.240 nan 0.000 0.468 25 L N 3.194 124.349 121.223 -0.114 0.000 2.534 25 L HA 0.305 4.645 4.340 -0.001 0.000 0.271 25 L C 1.523 178.374 176.870 -0.033 0.000 1.178 25 L CA 0.580 55.373 54.840 -0.078 0.000 0.907 25 L CB 0.007 42.019 42.059 -0.079 0.000 1.164 25 L HN 1.085 nan 8.230 nan 0.000 0.482 26 G N 2.138 110.920 108.800 -0.029 0.000 2.176 26 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.232 26 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.232 26 G C -0.146 174.757 174.900 0.005 0.000 0.986 26 G CA 0.052 45.146 45.100 -0.010 0.000 0.643 26 G HN 0.677 nan 8.290 nan 0.000 0.522 27 D N 0.518 120.919 120.400 0.001 0.000 2.233 27 D HA 0.572 5.212 4.640 -0.001 0.000 0.240 27 D C -0.520 175.780 176.300 0.000 0.000 1.074 27 D CA -2.004 52.003 54.000 0.012 0.000 0.838 27 D CB 1.767 42.579 40.800 0.020 0.000 1.124 27 D HN 0.059 nan 8.370 nan 0.000 0.475 28 P HA 0.217 nan 4.420 nan 0.000 0.245 28 P C 0.162 177.469 177.300 0.012 0.000 1.206 28 P CA 0.042 63.150 63.100 0.012 0.000 0.781 28 P CB 0.655 32.361 31.700 0.009 0.000 0.994 29 G N -0.972 107.832 108.800 0.006 0.000 2.601 29 G HA2 0.348 4.307 3.960 -0.001 0.000 0.291 29 G HA3 0.348 4.307 3.960 -0.001 0.000 0.291 29 G C 0.281 175.179 174.900 -0.003 0.000 1.456 29 G CA -0.640 44.462 45.100 0.003 0.000 0.804 29 G HN -0.136 nan 8.290 nan 0.000 0.499 30 I N -0.194 120.373 120.570 -0.005 0.000 2.058 30 I HA -0.162 4.007 4.170 -0.001 0.000 0.235 30 I C 2.749 178.862 176.117 -0.005 0.000 1.053 30 I CA 1.593 62.888 61.300 -0.008 0.000 1.313 30 I CB -0.061 37.934 38.000 -0.009 0.000 1.039 30 I HN 0.602 nan 8.210 nan 0.000 0.396 31 E N 0.428 120.627 120.200 -0.002 0.000 2.070 31 E HA -0.275 4.075 4.350 -0.001 0.000 0.197 31 E C 2.134 178.734 176.600 0.001 0.000 1.004 31 E CA 1.415 57.815 56.400 0.000 0.000 0.805 31 E CB -0.191 29.510 29.700 0.001 0.000 0.744 31 E HN 0.266 nan 8.360 nan 0.000 0.451 32 Q N -0.397 119.403 119.800 0.001 0.000 2.167 32 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 32 Q C 2.265 178.263 176.000 -0.002 0.000 0.970 32 Q CA 1.203 57.007 55.803 0.001 0.000 0.855 32 Q CB -0.339 28.400 28.738 0.002 0.000 0.911 32 Q HN 0.217 nan 8.270 nan 0.000 0.438 33 S N -0.180 115.515 115.700 -0.007 0.000 2.368 33 S HA -0.028 4.442 4.470 -0.001 0.000 0.224 33 S C 1.999 176.590 174.600 -0.015 0.000 1.029 33 S CA 0.570 58.760 58.200 -0.017 0.000 0.988 33 S CB -0.072 63.113 63.200 -0.024 0.000 0.838 33 S HN 0.368 nan 8.310 nan 0.000 0.462 34 L N 0.743 121.962 121.223 -0.006 0.000 2.083 34 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 34 L C 2.693 179.571 176.870 0.013 0.000 1.083 34 L CA 1.401 56.244 54.840 0.005 0.000 0.752 34 L CB -0.385 41.680 42.059 0.011 0.000 0.899 34 L HN 0.293 nan 8.230 nan 0.000 0.433 35 K N 0.255 120.662 120.400 0.010 0.000 2.057 35 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 35 K C 2.066 178.673 176.600 0.011 0.000 1.050 35 K CA 1.156 57.452 56.287 0.015 0.000 0.935 35 K CB -0.033 32.474 32.500 0.012 0.000 0.715 35 K HN 0.187 nan 8.250 nan 0.000 0.439 36 I N 0.925 121.496 120.570 0.002 0.000 2.226 36 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 36 I C 2.073 178.183 176.117 -0.011 0.000 1.100 36 I CA 1.222 62.521 61.300 -0.001 0.000 1.374 36 I CB -0.189 37.805 38.000 -0.009 0.000 1.057 36 I HN 0.162 nan 8.210 nan 0.000 0.413 37 I N 0.515 121.070 120.570 -0.025 0.000 2.226 37 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 37 I C 1.956 178.035 176.117 -0.063 0.000 1.100 37 I CA 1.353 62.621 61.300 -0.052 0.000 1.374 37 I CB -0.540 37.426 38.000 -0.057 0.000 1.057 37 I HN 0.250 nan 8.210 nan 0.000 0.413 38 D N 0.379 120.773 120.400 -0.010 0.000 2.144 38 D HA -0.120 4.519 4.640 -0.001 0.000 0.200 38 D C 2.203 178.506 176.300 0.005 0.000 0.978 38 D CA 1.305 55.316 54.000 0.019 0.000 0.833 38 D CB -0.275 40.584 40.800 0.098 0.000 0.961 38 D HN 0.230 nan 8.370 nan 0.000 0.470 39 T N 0.995 115.556 114.554 0.011 0.000 2.788 39 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 39 T C 1.895 176.607 174.700 0.020 0.000 1.044 39 T CA 0.383 62.496 62.100 0.022 0.000 1.139 39 T CB -0.130 68.755 68.868 0.028 0.000 0.867 39 T HN 0.001 nan 8.240 nan 0.000 0.454 40 L N 0.763 121.988 121.223 0.003 0.000 1.994 40 L HA 0.031 4.371 4.340 -0.001 0.000 0.208 40 L C 2.278 179.137 176.870 -0.019 0.000 1.071 40 L CA 1.514 56.359 54.840 0.009 0.000 0.745 40 L CB -0.710 41.334 42.059 -0.025 0.000 0.892 40 L HN 0.299 nan 8.230 nan 0.000 0.431 41 I N -0.844 119.674 120.570 -0.086 0.000 2.179 41 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 41 I C 2.185 178.276 176.117 -0.044 0.000 1.088 41 I CA 1.587 62.813 61.300 -0.122 0.000 1.357 41 I CB -0.436 37.380 38.000 -0.306 0.000 1.051 41 I HN 0.286 nan 8.210 nan 0.000 0.409 42 D N 1.115 121.508 120.400 -0.012 0.000 2.149 42 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 42 D C 2.013 178.327 176.300 0.023 0.000 0.990 42 D CA 1.403 55.415 54.000 0.019 0.000 0.839 42 D CB 0.080 40.900 40.800 0.033 0.000 0.948 42 D HN 0.314 nan 8.370 nan 0.000 0.460 43 A N -1.339 121.499 122.820 0.031 0.000 2.206 43 A HA 0.425 4.744 4.320 -0.001 0.000 0.211 43 A C 1.764 179.377 177.584 0.050 0.000 1.158 43 A CA 1.227 53.290 52.037 0.043 0.000 0.761 43 A CB -0.129 18.909 19.000 0.064 0.000 0.801 43 A HN 0.427 nan 8.150 nan 0.000 0.473 44 G N -2.611 106.217 108.800 0.046 0.000 2.273 44 G HA2 0.236 4.195 3.960 -0.001 0.000 0.162 44 G HA3 0.236 4.195 3.960 -0.001 0.000 0.162 44 G C 0.353 175.301 174.900 0.080 0.000 1.006 44 G CA -0.065 45.070 45.100 0.058 0.000 0.704 44 G HN 1.384 nan 8.290 nan 0.000 0.487 45 A N 0.621 123.471 122.820 0.049 0.000 2.546 45 A HA 0.462 4.782 4.320 -0.001 0.000 0.243 45 A C 1.173 178.712 177.584 -0.075 0.000 1.063 45 A CA 1.113 53.128 52.037 -0.036 0.000 0.757 45 A CB 0.253 19.181 19.000 -0.119 0.000 0.991 45 A HN 0.203 nan 8.150 nan 0.000 0.503 46 D N 0.821 121.162 120.400 -0.097 0.000 2.271 46 D HA 0.305 4.945 4.640 -0.001 0.000 0.206 46 D C 0.812 177.006 176.300 -0.177 0.000 0.967 46 D CA 1.739 55.671 54.000 -0.113 0.000 0.867 46 D CB 0.330 41.077 40.800 -0.089 0.000 0.960 46 D HN 0.751 nan 8.370 nan 0.000 0.509 47 A N -0.326 122.375 122.820 -0.199 0.000 2.568 47 A HA 0.602 4.921 4.320 -0.001 0.000 0.291 47 A C -1.982 175.498 177.584 -0.173 0.000 1.159 47 A CA -0.466 51.450 52.037 -0.202 0.000 0.679 47 A CB 1.274 20.150 19.000 -0.208 0.000 1.285 47 A HN 0.003 nan 8.150 nan 0.000 0.428 48 L N 0.167 121.321 121.223 -0.116 0.000 2.422 48 L HA 0.745 5.084 4.340 -0.001 0.000 0.264 48 L C -0.830 176.052 176.870 0.020 0.000 0.984 48 L CA -0.206 54.586 54.840 -0.080 0.000 0.819 48 L CB 1.967 43.969 42.059 -0.095 0.000 1.330 48 L HN 0.806 nan 8.230 nan 0.000 0.410 49 E N 2.345 122.581 120.200 0.058 0.000 2.185 49 E HA 0.653 5.002 4.350 -0.001 0.000 0.261 49 E C -1.750 174.893 176.600 0.072 0.000 0.879 49 E CA -0.343 56.185 56.400 0.213 0.000 0.756 49 E CB 0.949 30.882 29.700 0.389 0.000 1.152 49 E HN 0.259 nan 8.360 nan 0.000 0.416 50 L N 3.234 124.477 121.223 0.034 0.000 2.333 50 L HA 0.690 5.029 4.340 -0.001 0.000 0.280 50 L C 0.408 177.260 176.870 -0.029 0.000 1.004 50 L CA -0.607 54.141 54.840 -0.153 0.000 0.820 50 L CB 1.858 43.860 42.059 -0.095 0.000 1.247 50 L HN 0.606 nan 8.230 nan 0.000 0.416 51 G N 2.249 110.965 108.800 -0.141 0.000 2.356 51 G HA2 0.568 4.528 3.960 -0.001 0.000 0.322 51 G HA3 0.568 4.528 3.960 -0.001 0.000 0.322 51 G C -0.566 174.378 174.900 0.074 0.000 1.125 51 G CA -0.493 44.701 45.100 0.157 0.000 0.885 51 G HN 0.528 nan 8.290 nan 0.000 0.467 52 V N 1.025 121.002 119.914 0.105 0.000 2.509 52 V HA 0.596 4.715 4.120 -0.001 0.000 0.284 52 V C -2.343 173.872 176.094 0.201 0.000 1.047 52 V CA -2.505 59.843 62.300 0.080 0.000 0.952 52 V CB 1.406 33.238 31.823 0.016 0.000 0.988 52 V HN 0.492 nan 8.190 nan 0.000 0.469 53 P HA 0.159 nan 4.420 nan 0.000 0.260 53 P C -1.141 176.485 177.300 0.543 0.000 1.185 53 P CA 0.627 63.953 63.100 0.377 0.000 0.763 53 P CB -0.152 31.774 31.700 0.377 0.000 0.776 54 F N 2.475 122.587 119.950 0.270 0.000 2.551 54 F HA 0.311 4.838 4.527 -0.001 0.000 0.316 54 F C 1.412 177.176 175.800 -0.061 0.000 1.089 54 F CA -0.819 57.284 58.000 0.171 0.000 0.915 54 F CB 1.597 40.667 39.000 0.117 0.000 1.186 54 F HN 0.269 nan 8.300 nan 0.000 0.456 55 S N 0.955 116.140 115.700 -0.859 0.000 2.402 55 S HA -0.038 4.431 4.470 -0.001 0.000 0.229 55 S C 0.035 174.132 174.600 -0.837 0.000 1.021 55 S CA 1.190 58.862 58.200 -0.881 0.000 0.974 55 S CB -0.231 62.597 63.200 -0.620 0.000 0.800 55 S HN 0.640 nan 8.310 nan 0.000 0.484 56 D N 2.800 122.503 120.400 -1.161 0.000 2.502 56 D HA 0.245 4.885 4.640 -0.001 0.000 0.301 56 D C -2.891 173.153 176.300 -0.427 0.000 1.202 56 D CA -1.128 52.516 54.000 -0.593 0.000 0.878 56 D CB 1.383 41.931 40.800 -0.422 0.000 1.062 56 D HN 0.345 nan 8.370 nan 0.000 0.499 57 P HA 0.068 nan 4.420 nan 0.000 0.252 57 P C 1.066 178.229 177.300 -0.229 0.000 1.727 57 P CA -0.433 62.345 63.100 -0.537 0.000 1.134 57 P CB 0.193 31.841 31.700 -0.087 0.000 1.876 58 L N -0.291 120.803 121.223 -0.214 0.000 2.675 58 L HA 0.289 4.629 4.340 -0.001 0.000 0.238 58 L C 1.395 178.328 176.870 0.105 0.000 1.155 58 L CA 1.039 55.872 54.840 -0.012 0.000 0.881 58 L CB -0.960 41.100 42.059 0.001 0.000 1.008 58 L HN 0.153 nan 8.230 nan 0.000 0.443 59 A N -1.991 120.960 122.820 0.218 0.000 2.545 59 A HA 0.336 4.656 4.320 -0.001 0.000 0.263 59 A C 0.075 177.718 177.584 0.098 0.000 1.202 59 A CA -0.360 51.792 52.037 0.191 0.000 0.959 59 A CB -0.003 19.132 19.000 0.225 0.000 1.124 59 A HN 0.349 nan 8.150 nan 0.000 0.543 60 D N -0.059 120.380 120.400 0.066 0.000 2.350 60 D HA 0.487 5.126 4.640 -0.001 0.000 0.245 60 D C 0.328 176.595 176.300 -0.055 0.000 1.036 60 D CA 0.032 54.016 54.000 -0.027 0.000 0.848 60 D CB 2.012 42.826 40.800 0.024 0.000 1.307 60 D HN 0.191 nan 8.370 nan 0.000 0.469 61 G N 1.038 109.778 108.800 -0.099 0.000 2.563 61 G HA2 0.261 4.221 3.960 -0.001 0.000 0.283 61 G HA3 0.261 4.221 3.960 -0.001 0.000 0.283 61 G C -1.692 173.174 174.900 -0.056 0.000 1.309 61 G CA -0.864 44.190 45.100 -0.077 0.000 1.022 61 G HN 0.196 nan 8.290 nan 0.000 0.501 62 P HA -0.131 nan 4.420 nan 0.000 0.216 62 P C 2.121 179.403 177.300 -0.029 0.000 1.157 62 P CA 2.198 65.275 63.100 -0.038 0.000 0.880 62 P CB -0.015 31.665 31.700 -0.034 0.000 0.791 63 T N -0.333 114.203 114.554 -0.029 0.000 2.607 63 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 63 T C 1.765 176.471 174.700 0.011 0.000 1.049 63 T CA 1.381 63.473 62.100 -0.014 0.000 1.162 63 T CB -1.010 67.846 68.868 -0.020 0.000 0.863 63 T HN 0.107 nan 8.240 nan 0.000 0.424 64 I N 0.619 121.196 120.570 0.011 0.000 2.546 64 I HA -0.113 4.057 4.170 -0.001 0.000 0.255 64 I C 2.783 178.935 176.117 0.057 0.000 1.163 64 I CA 0.942 62.282 61.300 0.066 0.000 1.457 64 I CB -0.376 37.644 38.000 0.033 0.000 1.092 64 I HN 0.304 nan 8.210 nan 0.000 0.434 65 Q N 0.666 120.470 119.800 0.006 0.000 2.084 65 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 65 Q C 1.916 177.899 176.000 -0.028 0.000 0.978 65 Q CA 1.346 57.134 55.803 -0.025 0.000 0.844 65 Q CB 0.051 28.759 28.738 -0.050 0.000 0.898 65 Q HN 0.475 nan 8.270 nan 0.000 0.426 66 N N -0.114 118.578 118.700 -0.013 0.000 2.331 66 N HA -0.078 4.662 4.740 -0.001 0.000 0.180 66 N C 1.418 176.938 175.510 0.017 0.000 1.019 66 N CA 1.025 54.069 53.050 -0.009 0.000 0.881 66 N CB -0.084 38.399 38.487 -0.007 0.000 0.972 66 N HN 0.216 nan 8.380 nan 0.000 0.435 67 A N 1.252 124.099 122.820 0.045 0.000 1.898 67 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 67 A C 2.064 179.697 177.584 0.083 0.000 1.181 67 A CA 1.425 53.504 52.037 0.071 0.000 0.620 67 A CB -0.642 18.428 19.000 0.116 0.000 0.819 67 A HN 0.315 nan 8.150 nan 0.000 0.442 68 N N -0.234 118.514 118.700 0.080 0.000 2.142 68 N HA -0.076 4.663 4.740 -0.001 0.000 0.186 68 N C 1.684 177.229 175.510 0.058 0.000 1.023 68 N CA 1.252 54.357 53.050 0.092 0.000 0.852 68 N CB -0.283 38.216 38.487 0.020 0.000 0.998 68 N HN 0.503 nan 8.380 nan 0.000 0.424 69 L N 0.745 121.947 121.223 -0.035 0.000 2.017 69 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 69 L C 2.378 179.290 176.870 0.070 0.000 1.073 69 L CA 1.314 56.127 54.840 -0.044 0.000 0.745 69 L CB -0.057 41.960 42.059 -0.071 0.000 0.894 69 L HN 0.100 nan 8.230 nan 0.000 0.432 70 R N -0.535 120.001 120.500 0.060 0.000 2.096 70 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 70 R C 2.282 178.637 176.300 0.093 0.000 1.127 70 R CA 1.468 57.606 56.100 0.063 0.000 0.968 70 R CB -0.373 29.952 30.300 0.041 0.000 0.861 70 R HN 0.566 nan 8.270 nan 0.000 0.440 71 A N -0.195 122.701 122.820 0.127 0.000 1.898 71 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 71 A C 1.899 179.578 177.584 0.160 0.000 1.181 71 A CA 1.128 53.243 52.037 0.129 0.000 0.620 71 A CB -0.645 18.446 19.000 0.152 0.000 0.819 71 A HN 0.294 nan 8.150 nan 0.000 0.442 72 F N 0.344 120.295 119.950 0.002 0.000 2.134 72 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 72 F C 2.760 178.557 175.800 -0.006 0.000 1.097 72 F CA 0.899 58.897 58.000 -0.003 0.000 1.264 72 F CB -0.544 38.447 39.000 -0.014 0.000 1.001 72 F HN 0.259 nan 8.300 nan 0.000 0.479 73 A N -0.512 122.417 122.820 0.182 0.000 2.019 73 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 73 A C 2.276 179.889 177.584 0.047 0.000 1.164 73 A CA 1.587 53.680 52.037 0.093 0.000 0.644 73 A CB -1.123 17.918 19.000 0.068 0.000 0.805 73 A HN 0.292 nan 8.150 nan 0.000 0.449 74 A N -1.937 120.907 122.820 0.039 0.000 2.169 74 A HA 0.415 4.734 4.320 -0.001 0.000 0.212 74 A C 1.743 179.318 177.584 -0.015 0.000 1.153 74 A CA 1.196 53.239 52.037 0.011 0.000 0.756 74 A CB -0.729 18.278 19.000 0.012 0.000 0.813 74 A HN 1.886 nan 8.150 nan 0.000 0.471 75 G N -0.991 107.785 108.800 -0.041 0.000 2.149 75 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.235 75 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.235 75 G C 0.014 174.847 174.900 -0.113 0.000 1.018 75 G CA 0.016 45.062 45.100 -0.089 0.000 0.728 75 G HN 0.784 nan 8.290 nan 0.000 0.508 76 V N 2.018 121.862 119.914 -0.118 0.000 2.470 76 V HA 0.547 4.666 4.120 -0.001 0.000 0.276 76 V C 1.158 177.154 176.094 -0.163 0.000 1.040 76 V CA 0.589 62.828 62.300 -0.102 0.000 1.008 76 V CB 0.795 32.587 31.823 -0.053 0.000 0.990 76 V HN 0.752 nan 8.190 nan 0.000 0.477 77 T N 3.092 117.578 114.554 -0.114 0.000 2.945 77 T HA 0.451 4.801 4.350 -0.001 0.000 0.286 77 T C -1.965 172.704 174.700 -0.052 0.000 1.025 77 T CA -2.209 59.828 62.100 -0.104 0.000 1.039 77 T CB 1.989 70.816 68.868 -0.069 0.000 1.068 77 T HN 0.325 nan 8.240 nan 0.000 0.497 78 P HA -0.042 nan 4.420 nan 0.000 0.218 78 P C 1.548 178.857 177.300 0.015 0.000 1.148 78 P CA 1.299 64.391 63.100 -0.012 0.000 0.822 78 P CB -0.189 31.553 31.700 0.071 0.000 0.784 79 A N -0.734 122.135 122.820 0.082 0.000 1.930 79 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 79 A C 2.290 179.931 177.584 0.095 0.000 1.175 79 A CA 1.405 53.528 52.037 0.143 0.000 0.627 79 A CB -1.201 17.856 19.000 0.095 0.000 0.815 79 A HN 0.153 nan 8.150 nan 0.000 0.443 80 Q N -1.185 118.632 119.800 0.028 0.000 2.224 80 Q HA -0.133 4.207 4.340 -0.001 0.000 0.203 80 Q C 2.091 178.086 176.000 -0.007 0.000 0.970 80 Q CA 1.494 57.302 55.803 0.008 0.000 0.865 80 Q CB -0.355 28.373 28.738 -0.017 0.000 0.922 80 Q HN 0.754 nan 8.270 nan 0.000 0.445 81 C N -0.574 118.693 119.300 -0.055 0.000 2.453 81 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 81 C C 2.157 177.075 174.990 -0.121 0.000 1.262 81 C CA 0.543 59.483 59.018 -0.131 0.000 1.718 81 C CB -1.038 26.558 27.740 -0.241 0.000 2.031 81 C HN 0.544 nan 8.230 nan 0.000 0.480 82 F N 0.835 120.775 119.950 -0.017 0.000 2.269 82 F HA -0.161 4.365 4.527 -0.001 0.000 0.301 82 F C 2.474 178.254 175.800 -0.033 0.000 1.082 82 F CA 1.545 59.520 58.000 -0.041 0.000 1.360 82 F CB -0.311 38.651 39.000 -0.064 0.000 1.041 82 F HN 0.353 nan 8.300 nan 0.000 0.512 83 E N -0.047 120.239 120.200 0.143 0.000 2.107 83 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 83 E C 2.258 178.887 176.600 0.049 0.000 0.982 83 E CA 0.847 57.293 56.400 0.077 0.000 0.809 83 E CB -0.042 29.688 29.700 0.050 0.000 0.756 83 E HN 0.377 nan 8.360 nan 0.000 0.459 84 M N -0.095 119.524 119.600 0.032 0.000 2.099 84 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 84 M C 1.820 178.134 176.300 0.023 0.000 1.067 84 M CA 0.830 56.138 55.300 0.013 0.000 1.124 84 M CB 0.026 32.619 32.600 -0.012 0.000 1.353 84 M HN 0.170 nan 8.290 nan 0.000 0.410 85 L N 0.171 121.413 121.223 0.032 0.000 2.042 85 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 85 L C 2.719 179.623 176.870 0.057 0.000 1.076 85 L CA 2.223 57.091 54.840 0.047 0.000 0.749 85 L CB -1.673 40.434 42.059 0.080 0.000 0.893 85 L HN 0.274 nan 8.230 nan 0.000 0.432 86 A N -1.093 121.766 122.820 0.064 0.000 1.902 86 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 86 A C 2.395 179.996 177.584 0.028 0.000 1.181 86 A CA 1.662 53.724 52.037 0.042 0.000 0.623 86 A CB -0.759 18.262 19.000 0.034 0.000 0.818 86 A HN 0.391 nan 8.150 nan 0.000 0.443 87 L N -0.529 120.711 121.223 0.027 0.000 2.046 87 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 87 L C 2.407 179.294 176.870 0.029 0.000 1.077 87 L CA 1.440 56.290 54.840 0.017 0.000 0.747 87 L CB -0.304 41.765 42.059 0.016 0.000 0.896 87 L HN 0.433 nan 8.230 nan 0.000 0.432 88 I N -0.573 120.030 120.570 0.056 0.000 2.286 88 I HA -0.330 3.840 4.170 -0.001 0.000 0.248 88 I C 2.683 178.879 176.117 0.131 0.000 1.115 88 I CA 1.164 62.535 61.300 0.118 0.000 1.392 88 I CB -0.274 37.775 38.000 0.083 0.000 1.065 88 I HN 0.241 nan 8.210 nan 0.000 0.418 89 R N 0.957 121.496 120.500 0.066 0.000 2.090 89 R HA -0.131 4.208 4.340 -0.001 0.000 0.228 89 R C 2.099 178.405 176.300 0.010 0.000 1.110 89 R CA 1.122 57.250 56.100 0.047 0.000 0.973 89 R CB -0.044 30.275 30.300 0.031 0.000 0.869 89 R HN 0.284 nan 8.270 nan 0.000 0.440 90 E N -0.275 119.921 120.200 -0.007 0.000 2.333 90 E HA -0.165 4.184 4.350 -0.001 0.000 0.198 90 E C 1.375 177.926 176.600 -0.082 0.000 1.007 90 E CA 0.883 57.264 56.400 -0.033 0.000 0.845 90 E CB 0.272 29.957 29.700 -0.025 0.000 0.766 90 E HN 0.206 nan 8.360 nan 0.000 0.507 91 K N -0.813 119.507 120.400 -0.133 0.000 2.287 91 K HA 0.053 4.373 4.320 -0.001 0.000 0.199 91 K C -0.035 176.228 176.600 -0.562 0.000 1.061 91 K CA 0.318 56.393 56.287 -0.354 0.000 0.976 91 K CB 0.620 32.858 32.500 -0.437 0.000 0.898 91 K HN 0.065 nan 8.250 nan 0.000 0.492 92 H N 0.432 119.489 119.070 -0.021 0.000 2.860 92 H HA 0.147 4.702 4.556 -0.001 0.000 0.312 92 H C -2.173 173.136 175.328 -0.032 0.000 0.995 92 H CA -1.754 54.278 56.048 -0.028 0.000 1.311 92 H CB 1.898 31.640 29.762 -0.034 0.000 1.478 92 H HN 0.076 nan 8.280 nan 0.000 0.508 93 P HA -0.065 nan 4.420 nan 0.000 0.226 93 P C 1.214 178.514 177.300 -0.000 0.000 1.161 93 P CA 0.793 63.901 63.100 0.013 0.000 0.804 93 P CB 0.477 32.174 31.700 -0.004 0.000 0.829 94 T N -3.520 111.031 114.554 -0.004 0.000 3.023 94 T HA 0.177 4.526 4.350 -0.001 0.000 0.249 94 T C 1.090 175.739 174.700 -0.084 0.000 1.050 94 T CA -0.300 61.777 62.100 -0.039 0.000 1.088 94 T CB -0.706 68.141 68.868 -0.035 0.000 0.946 94 T HN -0.037 nan 8.240 nan 0.000 0.480 95 I N 4.102 124.627 120.570 -0.076 0.000 2.741 95 I HA 0.161 4.331 4.170 -0.001 0.000 0.288 95 I C -2.462 173.536 176.117 -0.198 0.000 1.192 95 I CA -2.245 58.972 61.300 -0.137 0.000 1.426 95 I CB 0.897 38.823 38.000 -0.124 0.000 1.367 95 I HN 0.048 nan 8.210 nan 0.000 0.563 96 P HA 0.225 nan 4.420 nan 0.000 0.271 96 P C -0.945 176.190 177.300 -0.276 0.000 1.216 96 P CA 0.200 62.989 63.100 -0.518 0.000 0.771 96 P CB 0.499 31.537 31.700 -1.103 0.000 0.864 97 I N 2.648 123.137 120.570 -0.134 0.000 2.410 97 I HA 0.437 4.607 4.170 -0.001 0.000 0.286 97 I C 0.587 176.806 176.117 0.170 0.000 1.009 97 I CA -0.364 60.946 61.300 0.016 0.000 1.111 97 I CB 1.952 39.959 38.000 0.012 0.000 1.262 97 I HN 0.354 nan 8.210 nan 0.000 0.443 98 G N 6.442 115.390 108.800 0.247 0.000 2.388 98 G HA2 0.662 4.621 3.960 -0.001 0.000 0.330 98 G HA3 0.662 4.621 3.960 -0.001 0.000 0.330 98 G C -1.263 173.778 174.900 0.236 0.000 1.142 98 G CA -0.416 44.886 45.100 0.336 0.000 0.908 98 G HN 0.250 nan 8.290 nan 0.000 0.473 99 L N 1.931 123.283 121.223 0.214 0.000 2.307 99 L HA 0.443 4.783 4.340 -0.001 0.000 0.284 99 L C -0.155 176.813 176.870 0.162 0.000 1.023 99 L CA -1.063 53.877 54.840 0.167 0.000 0.810 99 L CB 1.740 43.892 42.059 0.155 0.000 1.231 99 L HN 0.320 nan 8.230 nan 0.000 0.423 100 L N 4.964 126.291 121.223 0.174 0.000 2.265 100 L HA 0.525 4.865 4.340 -0.001 0.000 0.289 100 L C -0.868 176.004 176.870 0.004 0.000 1.033 100 L CA -0.133 54.774 54.840 0.112 0.000 0.814 100 L CB 1.220 43.443 42.059 0.273 0.000 1.203 100 L HN 0.674 nan 8.230 nan 0.000 0.423 101 M N 4.565 124.066 119.600 -0.164 0.000 2.690 101 M HA 0.508 4.987 4.480 -0.001 0.000 0.302 101 M C -1.510 174.469 176.300 -0.533 0.000 1.234 101 M CA -0.360 54.794 55.300 -0.242 0.000 0.853 101 M CB 2.462 34.940 32.600 -0.204 0.000 1.748 101 M HN 0.362 nan 8.290 nan 0.000 0.469 102 Y N -0.271 119.811 120.300 -0.364 0.000 2.509 102 Y HA 0.627 5.177 4.550 -0.001 0.000 0.341 102 Y C 1.014 176.633 175.900 -0.468 0.000 1.038 102 Y CA -0.238 57.583 58.100 -0.466 0.000 1.089 102 Y CB 1.635 39.636 38.460 -0.766 0.000 1.241 102 Y HN 0.845 nan 8.280 nan 0.000 0.468 103 A N 1.568 124.271 122.820 -0.195 0.000 1.903 103 A HA -0.316 4.003 4.320 -0.001 0.000 0.219 103 A C 1.926 179.494 177.584 -0.027 0.000 1.191 103 A CA 2.652 54.617 52.037 -0.120 0.000 0.638 103 A CB -0.767 18.179 19.000 -0.091 0.000 0.823 103 A HN 0.917 nan 8.150 nan 0.000 0.451 104 N N -0.818 117.840 118.700 -0.069 0.000 2.166 104 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 104 N C 1.393 176.921 175.510 0.029 0.000 1.019 104 N CA 1.157 54.241 53.050 0.058 0.000 0.856 104 N CB -0.282 38.292 38.487 0.146 0.000 0.993 104 N HN 0.271 nan 8.380 nan 0.000 0.426 105 L N -0.131 120.996 121.223 -0.160 0.000 2.131 105 L HA -0.029 4.310 4.340 -0.001 0.000 0.210 105 L C 2.192 178.898 176.870 -0.273 0.000 1.092 105 L CA 1.059 55.815 54.840 -0.139 0.000 0.759 105 L CB -0.865 41.080 42.059 -0.191 0.000 0.903 105 L HN 0.232 nan 8.230 nan 0.000 0.435 106 V N -2.364 117.292 119.914 -0.430 0.000 2.992 106 V HA -0.106 4.013 4.120 -0.001 0.000 0.250 106 V C 2.069 178.082 176.094 -0.135 0.000 1.090 106 V CA 0.751 62.628 62.300 -0.705 0.000 1.101 106 V CB -0.151 31.088 31.823 -0.974 0.000 0.743 106 V HN 0.343 nan 8.190 nan 0.000 0.468 107 F N 1.775 121.672 119.950 -0.089 0.000 2.387 107 F HA 0.104 4.630 4.527 -0.001 0.000 0.294 107 F C 1.931 177.726 175.800 -0.009 0.000 1.093 107 F CA 1.438 59.420 58.000 -0.031 0.000 1.420 107 F CB -0.395 38.624 39.000 0.032 0.000 1.086 107 F HN 0.359 nan 8.300 nan 0.000 0.531 108 N N 1.654 120.414 118.700 0.100 0.000 2.150 108 N HA -0.333 4.406 4.740 -0.001 0.000 0.196 108 N C 0.412 175.866 175.510 -0.093 0.000 0.982 108 N CA 2.367 55.447 53.050 0.051 0.000 0.896 108 N CB -0.638 37.901 38.487 0.087 0.000 1.077 108 N HN 0.520 nan 8.380 nan 0.000 0.621 109 N N -0.467 118.186 118.700 -0.079 0.000 2.699 109 N HA 0.282 5.021 4.740 -0.001 0.000 0.317 109 N C -0.475 174.962 175.510 -0.122 0.000 1.661 109 N CA 0.190 53.185 53.050 -0.091 0.000 0.979 109 N CB 0.397 38.875 38.487 -0.014 0.000 1.329 109 N HN 0.477 nan 8.380 nan 0.000 0.497 110 G N 0.963 109.607 108.800 -0.259 0.000 3.322 110 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.686 110 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.686 110 G C 0.497 175.332 174.900 -0.107 0.000 1.015 110 G CA -0.545 44.422 45.100 -0.220 0.000 0.826 110 G HN 0.272 nan 8.290 nan 0.000 0.538 111 I N 1.211 121.709 120.570 -0.120 0.000 2.179 111 I HA -0.169 4.001 4.170 -0.001 0.000 0.242 111 I C 2.504 178.735 176.117 0.189 0.000 1.088 111 I CA 2.009 63.320 61.300 0.019 0.000 1.357 111 I CB -0.211 37.721 38.000 -0.113 0.000 1.051 111 I HN 0.727 nan 8.210 nan 0.000 0.409 112 D N 0.809 121.270 120.400 0.101 0.000 2.092 112 D HA -0.194 4.446 4.640 -0.001 0.000 0.193 112 D C 2.194 178.510 176.300 0.028 0.000 0.994 112 D CA 1.714 55.791 54.000 0.128 0.000 0.828 112 D CB -0.021 40.842 40.800 0.105 0.000 0.963 112 D HN 0.319 nan 8.370 nan 0.000 0.450 113 A N -0.618 122.209 122.820 0.012 0.000 2.019 113 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 113 A C 2.046 179.589 177.584 -0.068 0.000 1.164 113 A CA 1.026 53.038 52.037 -0.042 0.000 0.644 113 A CB -0.968 18.015 19.000 -0.028 0.000 0.805 113 A HN 0.433 nan 8.150 nan 0.000 0.449 114 F N -0.890 118.983 119.950 -0.129 0.000 2.113 114 F HA -0.122 4.404 4.527 -0.001 0.000 0.297 114 F C 2.026 177.677 175.800 -0.249 0.000 1.103 114 F CA 1.589 59.490 58.000 -0.164 0.000 1.248 114 F CB -0.308 38.596 39.000 -0.159 0.000 0.999 114 F HN 0.274 nan 8.300 nan 0.000 0.475 115 Y N 0.286 120.537 120.300 -0.080 0.000 2.293 115 Y HA -0.083 4.466 4.550 -0.001 0.000 0.291 115 Y C 2.572 178.157 175.900 -0.525 0.000 1.137 115 Y CA 1.162 59.114 58.100 -0.246 0.000 1.202 115 Y CB -1.137 37.249 38.460 -0.123 0.000 0.990 115 Y HN 0.176 nan 8.280 nan 0.000 0.537 116 A N -0.029 122.443 122.820 -0.580 0.000 1.902 116 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 116 A C 2.188 179.587 177.584 -0.308 0.000 1.181 116 A CA 1.840 53.618 52.037 -0.432 0.000 0.623 116 A CB -0.516 18.333 19.000 -0.252 0.000 0.818 116 A HN 0.302 nan 8.150 nan 0.000 0.443 117 R N -0.465 119.762 120.500 -0.454 0.000 2.115 117 R HA -0.077 4.262 4.340 -0.001 0.000 0.230 117 R C 1.999 177.908 176.300 -0.651 0.000 1.111 117 R CA 1.799 57.499 56.100 -0.667 0.000 0.976 117 R CB -1.310 28.344 30.300 -1.077 0.000 0.870 117 R HN 0.576 nan 8.270 nan 0.000 0.445 118 C N -0.125 118.864 119.300 -0.519 0.000 2.429 118 C HA -0.038 4.422 4.460 -0.001 0.000 0.277 118 C C 2.428 177.367 174.990 -0.085 0.000 1.262 118 C CA 0.810 59.695 59.018 -0.221 0.000 1.733 118 C CB -0.714 26.932 27.740 -0.158 0.000 2.010 118 C HN 0.601 nan 8.230 nan 0.000 0.483 119 E N 0.237 120.398 120.200 -0.065 0.000 2.051 119 E HA -0.262 4.088 4.350 -0.001 0.000 0.192 119 E C 2.199 178.784 176.600 -0.025 0.000 0.991 119 E CA 1.084 57.490 56.400 0.010 0.000 0.799 119 E CB -0.236 29.505 29.700 0.069 0.000 0.748 119 E HN 0.620 nan 8.360 nan 0.000 0.449 120 Q N -0.248 119.502 119.800 -0.084 0.000 2.364 120 Q HA -0.112 4.227 4.340 -0.001 0.000 0.209 120 Q C 1.781 177.738 176.000 -0.071 0.000 0.977 120 Q CA 0.730 56.483 55.803 -0.084 0.000 0.885 120 Q CB 0.376 29.034 28.738 -0.133 0.000 0.941 120 Q HN 0.183 nan 8.270 nan 0.000 0.464 121 V N -1.756 118.117 119.914 -0.069 0.000 3.565 121 V HA 0.125 4.244 4.120 -0.001 0.000 0.260 121 V C 1.013 177.121 176.094 0.022 0.000 1.231 121 V CA 1.043 63.338 62.300 -0.008 0.000 1.100 121 V CB 0.979 32.834 31.823 0.053 0.000 0.807 121 V HN 0.522 nan 8.190 nan 0.000 0.454 122 G N 0.266 109.079 108.800 0.021 0.000 2.131 122 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.201 122 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.201 122 G C 0.098 175.028 174.900 0.050 0.000 1.000 122 G CA 0.046 45.165 45.100 0.032 0.000 0.680 122 G HN 0.306 nan 8.290 nan 0.000 0.514 123 V N 0.754 120.709 119.914 0.069 0.000 2.811 123 V HA 0.272 4.392 4.120 -0.001 0.000 0.302 123 V C 1.164 177.334 176.094 0.128 0.000 1.063 123 V CA 0.654 63.014 62.300 0.099 0.000 1.088 123 V CB 1.408 33.299 31.823 0.115 0.000 0.982 123 V HN 0.323 nan 8.190 nan 0.000 0.485 124 D N 1.097 121.596 120.400 0.165 0.000 2.431 124 D HA 0.094 4.733 4.640 -0.001 0.000 0.235 124 D C 0.774 177.298 176.300 0.374 0.000 0.980 124 D CA 0.882 55.028 54.000 0.243 0.000 0.912 124 D CB 0.822 41.715 40.800 0.154 0.000 1.056 124 D HN 0.668 nan 8.370 nan 0.000 0.494 125 S N -0.309 115.630 115.700 0.398 0.000 2.627 125 S HA 0.655 5.125 4.470 -0.001 0.000 0.283 125 S C -0.917 173.840 174.600 0.262 0.000 1.127 125 S CA -0.685 57.708 58.200 0.322 0.000 0.863 125 S CB 2.706 66.075 63.200 0.282 0.000 1.121 125 S HN -0.150 nan 8.310 nan 0.000 0.479 126 V N 1.845 121.885 119.914 0.210 0.000 2.612 126 V HA 0.573 4.693 4.120 -0.001 0.000 0.301 126 V C -1.404 174.723 176.094 0.055 0.000 1.059 126 V CA -0.585 61.831 62.300 0.194 0.000 0.886 126 V CB 1.457 33.479 31.823 0.331 0.000 1.007 126 V HN 0.941 nan 8.190 nan 0.000 0.426 127 L N 6.918 128.139 121.223 -0.003 0.000 2.305 127 L HA 0.752 5.091 4.340 -0.001 0.000 0.284 127 L C -0.582 176.164 176.870 -0.207 0.000 1.013 127 L CA -0.075 54.681 54.840 -0.141 0.000 0.819 127 L CB 1.827 43.826 42.059 -0.101 0.000 1.227 127 L HN 0.431 nan 8.230 nan 0.000 0.417 128 V N 6.597 126.328 119.914 -0.305 0.000 2.294 128 V HA 0.412 4.531 4.120 -0.001 0.000 0.272 128 V C 1.416 177.256 176.094 -0.424 0.000 1.027 128 V CA 0.102 62.170 62.300 -0.387 0.000 0.823 128 V CB 0.310 31.846 31.823 -0.479 0.000 1.030 128 V HN 1.015 nan 8.190 nan 0.000 0.457 129 A N 3.899 126.419 122.820 -0.499 0.000 2.032 129 A HA -0.174 4.145 4.320 -0.001 0.000 0.221 129 A C 1.469 178.894 177.584 -0.265 0.000 1.165 129 A CA 2.013 53.788 52.037 -0.436 0.000 0.645 129 A CB -0.230 18.407 19.000 -0.605 0.000 0.807 129 A HN 0.910 nan 8.150 nan 0.000 0.453 130 D N -1.138 119.124 120.400 -0.230 0.000 2.525 130 D HA 0.265 4.904 4.640 -0.001 0.000 0.229 130 D C -0.425 175.767 176.300 -0.180 0.000 1.202 130 D CA -0.198 53.734 54.000 -0.113 0.000 0.828 130 D CB -0.228 40.592 40.800 0.032 0.000 1.008 130 D HN 0.058 nan 8.370 nan 0.000 0.493 131 V N 2.730 122.477 119.914 -0.278 0.000 2.325 131 V HA 0.334 4.453 4.120 -0.001 0.000 0.280 131 V C -1.951 174.030 176.094 -0.188 0.000 1.016 131 V CA -1.261 60.849 62.300 -0.315 0.000 0.818 131 V CB 1.649 33.069 31.823 -0.671 0.000 1.019 131 V HN 0.115 nan 8.190 nan 0.000 0.434 132 P HA 0.203 nan 4.420 nan 0.000 0.277 132 P C 1.293 178.646 177.300 0.088 0.000 1.271 132 P CA -0.212 62.888 63.100 -0.000 0.000 0.795 132 P CB 1.389 33.091 31.700 0.003 0.000 1.101 133 V N -1.819 118.199 119.914 0.173 0.000 2.469 133 V HA -0.234 3.885 4.120 -0.001 0.000 0.251 133 V C 2.021 178.202 176.094 0.146 0.000 1.064 133 V CA 1.954 64.402 62.300 0.246 0.000 1.066 133 V CB -1.738 30.196 31.823 0.184 0.000 0.667 133 V HN 0.384 nan 8.190 nan 0.000 0.461 134 E N 0.310 120.565 120.200 0.092 0.000 2.265 134 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 134 E C 1.914 178.548 176.600 0.057 0.000 0.996 134 E CA 1.344 57.781 56.400 0.062 0.000 0.832 134 E CB -0.068 29.657 29.700 0.041 0.000 0.756 134 E HN 0.756 nan 8.360 nan 0.000 0.491 135 E N -1.637 118.603 120.200 0.066 0.000 2.630 135 E HA 0.087 4.436 4.350 -0.001 0.000 0.218 135 E C 0.961 177.653 176.600 0.154 0.000 0.977 135 E CA 0.216 56.665 56.400 0.082 0.000 1.038 135 E CB 0.404 30.130 29.700 0.043 0.000 1.051 135 E HN 0.159 nan 8.360 nan 0.000 0.487 136 S N -0.784 115.007 115.700 0.152 0.000 2.489 136 S HA 0.066 4.536 4.470 -0.001 0.000 0.228 136 S C 2.148 176.894 174.600 0.244 0.000 0.995 136 S CA 0.447 58.786 58.200 0.233 0.000 0.934 136 S CB 0.080 63.484 63.200 0.342 0.000 0.771 136 S HN 0.248 nan 8.310 nan 0.000 0.522 137 A N 4.167 127.045 122.820 0.097 0.000 1.883 137 A HA -0.165 4.154 4.320 -0.001 0.000 0.222 137 A C 0.516 178.125 177.584 0.043 0.000 1.339 137 A CA 2.272 54.314 52.037 0.009 0.000 0.692 137 A CB -2.143 16.845 19.000 -0.020 0.000 0.845 137 A HN 0.603 nan 8.150 nan 0.000 0.467 138 P HA -0.154 nan 4.420 nan 0.000 0.218 138 P C 1.200 178.432 177.300 -0.114 0.000 1.148 138 P CA 1.423 64.483 63.100 -0.067 0.000 0.822 138 P CB -0.290 31.322 31.700 -0.148 0.000 0.784 139 F N -0.033 119.929 119.950 0.020 0.000 2.234 139 F HA 0.078 4.605 4.527 -0.001 0.000 0.296 139 F C 3.016 178.721 175.800 -0.158 0.000 1.089 139 F CA 0.715 58.719 58.000 0.007 0.000 1.343 139 F CB -0.779 38.264 39.000 0.072 0.000 1.040 139 F HN -0.247 nan 8.300 nan 0.000 0.498 140 R N 0.374 120.947 120.500 0.123 0.000 2.070 140 R HA -0.194 4.145 4.340 -0.001 0.000 0.233 140 R C 2.242 178.520 176.300 -0.037 0.000 1.137 140 R CA 1.803 57.944 56.100 0.069 0.000 0.945 140 R CB -0.356 30.004 30.300 0.101 0.000 0.845 140 R HN 0.261 nan 8.270 nan 0.000 0.430 141 Q N -0.629 119.141 119.800 -0.049 0.000 2.061 141 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 141 Q C 2.061 178.006 176.000 -0.091 0.000 0.984 141 Q CA 2.098 57.864 55.803 -0.061 0.000 0.846 141 Q CB -0.156 28.552 28.738 -0.051 0.000 0.902 141 Q HN 0.425 nan 8.270 nan 0.000 0.421 142 A N 0.560 123.293 122.820 -0.146 0.000 1.902 142 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 142 A C 2.235 179.667 177.584 -0.253 0.000 1.181 142 A CA 1.696 53.649 52.037 -0.139 0.000 0.623 142 A CB -1.005 17.902 19.000 -0.155 0.000 0.818 142 A HN 0.436 nan 8.150 nan 0.000 0.443 143 A N -0.549 121.889 122.820 -0.636 0.000 1.858 143 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 143 A C 2.005 179.548 177.584 -0.068 0.000 1.190 143 A CA 1.779 53.527 52.037 -0.481 0.000 0.617 143 A CB -0.651 18.130 19.000 -0.366 0.000 0.827 143 A HN 0.396 nan 8.150 nan 0.000 0.443 144 L N -0.458 120.734 121.223 -0.052 0.000 2.079 144 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 144 L C 2.520 179.383 176.870 -0.011 0.000 1.081 144 L CA 1.872 56.713 54.840 0.002 0.000 0.752 144 L CB -0.909 41.152 42.059 0.003 0.000 0.896 144 L HN 0.386 nan 8.230 nan 0.000 0.433 145 R N -1.462 119.009 120.500 -0.050 0.000 2.152 145 R HA -0.122 4.217 4.340 -0.001 0.000 0.232 145 R C 0.724 176.863 176.300 -0.267 0.000 1.117 145 R CA 0.993 56.998 56.100 -0.160 0.000 0.981 145 R CB -0.047 30.122 30.300 -0.219 0.000 0.870 145 R HN 0.492 nan 8.270 nan 0.000 0.451 146 H N -0.374 118.699 119.070 0.005 0.000 2.469 146 H HA 0.267 4.822 4.556 -0.001 0.000 0.286 146 H C -0.406 174.955 175.328 0.055 0.000 1.106 146 H CA -0.370 55.701 56.048 0.038 0.000 1.055 146 H CB 0.351 30.158 29.762 0.076 0.000 1.618 146 H HN 0.134 nan 8.280 nan 0.000 0.559 147 N N 0.902 119.673 118.700 0.118 0.000 2.725 147 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 147 N C -0.790 174.809 175.510 0.148 0.000 1.103 147 N CA 0.621 53.737 53.050 0.110 0.000 0.707 147 N CB -0.983 37.557 38.487 0.090 0.000 1.043 147 N HN 0.364 nan 8.380 nan 0.000 0.553 148 I N 0.291 120.964 120.570 0.172 0.000 2.412 148 I HA 0.436 4.606 4.170 -0.001 0.000 0.296 148 I C 0.897 177.119 176.117 0.175 0.000 0.987 148 I CA -1.123 60.306 61.300 0.213 0.000 1.180 148 I CB 1.512 39.708 38.000 0.326 0.000 1.340 148 I HN 0.054 nan 8.210 nan 0.000 0.455 149 A N 9.009 131.943 122.820 0.191 0.000 2.354 149 A HA 0.558 4.878 4.320 -0.001 0.000 0.281 149 A C -2.294 175.345 177.584 0.093 0.000 1.174 149 A CA -1.189 50.929 52.037 0.134 0.000 0.828 149 A CB -0.211 18.862 19.000 0.121 0.000 1.099 149 A HN 0.440 nan 8.150 nan 0.000 0.516 150 P HA 0.227 nan 4.420 nan 0.000 0.286 150 P C -0.664 176.547 177.300 -0.149 0.000 1.321 150 P CA -0.123 62.961 63.100 -0.027 0.000 0.790 150 P CB 0.814 32.545 31.700 0.051 0.000 0.897 151 I N 5.053 125.452 120.570 -0.286 0.000 2.352 151 I HA 0.258 4.427 4.170 -0.001 0.000 0.290 151 I C 0.588 176.425 176.117 -0.467 0.000 1.036 151 I CA -0.465 60.621 61.300 -0.356 0.000 1.336 151 I CB -0.767 36.980 38.000 -0.421 0.000 1.407 151 I HN 0.222 nan 8.210 nan 0.000 0.497 152 F N 5.956 125.837 119.950 -0.115 0.000 2.450 152 F HA 0.502 5.028 4.527 -0.001 0.000 0.332 152 F C 0.640 176.406 175.800 -0.057 0.000 1.093 152 F CA -0.611 57.350 58.000 -0.066 0.000 1.003 152 F CB 1.492 40.487 39.000 -0.009 0.000 1.151 152 F HN 0.208 nan 8.300 nan 0.000 0.474 153 I N 2.681 123.303 120.570 0.086 0.000 2.342 153 I HA 0.181 4.350 4.170 -0.001 0.000 0.291 153 I C -0.693 175.454 176.117 0.050 0.000 1.010 153 I CA -0.419 60.891 61.300 0.018 0.000 1.308 153 I CB 1.147 39.059 38.000 -0.147 0.000 1.400 153 I HN 0.521 nan 8.210 nan 0.000 0.488 154 C N 10.024 129.356 119.300 0.054 0.000 2.264 154 C HA 0.520 4.980 4.460 -0.001 0.000 0.322 154 C C -2.065 172.926 174.990 0.003 0.000 1.210 154 C CA -1.960 57.077 59.018 0.032 0.000 1.539 154 C CB 0.347 28.110 27.740 0.038 0.000 2.167 154 C HN 0.509 nan 8.230 nan 0.000 0.463 155 P HA 0.258 nan 4.420 nan 0.000 0.274 155 P C -2.166 175.130 177.300 -0.008 0.000 1.237 155 P CA -1.059 62.021 63.100 -0.032 0.000 0.793 155 P CB 0.706 32.389 31.700 -0.029 0.000 0.977 156 P HA -0.120 nan 4.420 nan 0.000 0.228 156 P C 0.485 177.803 177.300 0.030 0.000 1.151 156 P CA 1.258 64.366 63.100 0.014 0.000 0.770 156 P CB -0.106 31.601 31.700 0.013 0.000 0.786 157 N N -0.854 117.860 118.700 0.024 0.000 2.282 157 N HA 0.183 4.923 4.740 -0.001 0.000 0.240 157 N C 0.046 175.575 175.510 0.033 0.000 1.182 157 N CA -0.433 52.635 53.050 0.031 0.000 0.874 157 N CB 0.311 38.811 38.487 0.021 0.000 1.126 157 N HN -0.112 nan 8.380 nan 0.000 0.516 158 A N 1.648 124.488 122.820 0.033 0.000 2.492 158 A HA 0.178 4.498 4.320 -0.001 0.000 0.254 158 A C 0.385 177.996 177.584 0.043 0.000 1.091 158 A CA -0.331 51.723 52.037 0.028 0.000 0.768 158 A CB 0.166 19.177 19.000 0.019 0.000 1.028 158 A HN 0.527 nan 8.150 nan 0.000 0.498 159 D N 1.756 122.175 120.400 0.032 0.000 2.383 159 D HA 0.056 4.695 4.640 -0.001 0.000 0.248 159 D C 0.484 176.804 176.300 0.033 0.000 1.170 159 D CA -0.379 53.645 54.000 0.040 0.000 0.977 159 D CB 0.419 41.233 40.800 0.024 0.000 1.120 159 D HN 0.455 nan 8.370 nan 0.000 0.481 160 D N -0.467 119.961 120.400 0.046 0.000 2.149 160 D HA -0.209 4.430 4.640 -0.001 0.000 0.194 160 D C 1.094 177.360 176.300 -0.057 0.000 1.001 160 D CA 1.533 55.555 54.000 0.035 0.000 0.849 160 D CB 0.031 40.861 40.800 0.049 0.000 0.939 160 D HN 0.335 nan 8.370 nan 0.000 0.449 161 D N -0.253 120.111 120.400 -0.060 0.000 2.123 161 D HA -0.142 4.497 4.640 -0.001 0.000 0.196 161 D C 2.149 178.379 176.300 -0.116 0.000 0.992 161 D CA 0.358 54.299 54.000 -0.098 0.000 0.833 161 D CB -0.327 40.436 40.800 -0.062 0.000 0.954 161 D HN 0.291 nan 8.370 nan 0.000 0.455 162 L N 0.317 121.497 121.223 -0.072 0.000 2.044 162 L HA -0.092 4.247 4.340 -0.001 0.000 0.205 162 L C 2.383 179.196 176.870 -0.095 0.000 1.075 162 L CA 0.733 55.530 54.840 -0.070 0.000 0.747 162 L CB -0.226 41.817 42.059 -0.026 0.000 0.903 162 L HN 0.061 nan 8.230 nan 0.000 0.435 163 L N -0.595 120.595 121.223 -0.054 0.000 2.043 163 L HA -0.294 4.045 4.340 -0.001 0.000 0.212 163 L C 2.730 179.543 176.870 -0.096 0.000 1.075 163 L CA 1.437 56.273 54.840 -0.007 0.000 0.752 163 L CB -0.571 41.560 42.059 0.120 0.000 0.891 163 L HN 0.271 nan 8.230 nan 0.000 0.432 164 R N -0.621 119.701 120.500 -0.296 0.000 2.092 164 R HA -0.159 4.180 4.340 -0.001 0.000 0.231 164 R C 2.401 178.443 176.300 -0.431 0.000 1.119 164 R CA 1.243 57.033 56.100 -0.516 0.000 0.970 164 R CB -0.085 29.861 30.300 -0.589 0.000 0.864 164 R HN 0.402 nan 8.270 nan 0.000 0.440 165 Q N -0.398 119.154 119.800 -0.414 0.000 2.016 165 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 165 Q C 2.085 177.676 176.000 -0.682 0.000 0.978 165 Q CA 1.509 56.930 55.803 -0.637 0.000 0.833 165 Q CB 0.176 28.674 28.738 -0.399 0.000 0.895 165 Q HN 0.155 nan 8.270 nan 0.000 0.427 166 V N 0.896 120.588 119.914 -0.370 0.000 2.287 166 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 166 V C 2.273 178.236 176.094 -0.219 0.000 1.053 166 V CA 1.958 64.100 62.300 -0.265 0.000 1.027 166 V CB -1.093 30.687 31.823 -0.073 0.000 0.646 166 V HN 0.461 nan 8.190 nan 0.000 0.447 167 A N -0.819 121.907 122.820 -0.158 0.000 1.908 167 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 167 A C 2.560 180.071 177.584 -0.122 0.000 1.181 167 A CA 2.457 54.452 52.037 -0.071 0.000 0.627 167 A CB -0.786 18.235 19.000 0.036 0.000 0.818 167 A HN 0.496 nan 8.150 nan 0.000 0.445 168 S N -1.886 113.645 115.700 -0.281 0.000 2.371 168 S HA -0.086 4.384 4.470 -0.001 0.000 0.224 168 S C 1.843 176.347 174.600 -0.160 0.000 1.029 168 S CA 1.287 59.319 58.200 -0.281 0.000 0.978 168 S CB -0.430 62.493 63.200 -0.463 0.000 0.833 168 S HN 0.700 nan 8.310 nan 0.000 0.466 169 Y N 1.067 121.210 120.300 -0.261 0.000 2.347 169 Y HA 0.277 4.827 4.550 -0.001 0.000 0.294 169 Y C 1.872 177.715 175.900 -0.095 0.000 1.117 169 Y CA -0.452 57.464 58.100 -0.306 0.000 1.184 169 Y CB -0.545 37.453 38.460 -0.770 0.000 1.047 169 Y HN 0.331 nan 8.280 nan 0.000 0.546 170 G N 0.877 109.732 108.800 0.091 0.000 2.667 170 G HA2 0.415 4.375 3.960 -0.001 0.000 0.250 170 G HA3 0.415 4.375 3.960 -0.001 0.000 0.250 170 G C -0.729 174.277 174.900 0.176 0.000 1.212 170 G CA -0.161 45.136 45.100 0.328 0.000 0.874 170 G HN 0.183 nan 8.290 nan 0.000 0.561 171 R N -1.987 118.590 120.500 0.128 0.000 2.733 171 R HA 0.540 4.880 4.340 -0.001 0.000 0.272 171 R C 0.841 177.145 176.300 0.006 0.000 1.029 171 R CA 0.612 56.763 56.100 0.084 0.000 0.888 171 R CB 1.279 31.645 30.300 0.109 0.000 1.251 171 R HN 1.430 nan 8.270 nan 0.000 0.464 172 G N 0.355 109.183 108.800 0.046 0.000 5.266 172 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.262 172 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.262 172 G C -0.793 174.116 174.900 0.015 0.000 1.359 172 G CA 1.189 46.239 45.100 -0.084 0.000 0.955 172 G HN 1.065 nan 8.290 nan 0.000 0.754 173 Y N -1.303 118.883 120.300 -0.191 0.000 2.624 173 Y HA 0.715 5.265 4.550 -0.001 0.000 0.334 173 Y C -0.527 175.359 175.900 -0.023 0.000 1.155 173 Y CA -0.545 57.511 58.100 -0.073 0.000 1.046 173 Y CB 0.816 39.271 38.460 -0.007 0.000 1.316 173 Y HN 0.303 nan 8.280 nan 0.000 0.457 174 T N 2.998 117.606 114.554 0.091 0.000 2.767 174 T HA 0.187 4.537 4.350 -0.001 0.000 0.284 174 T C -1.455 173.348 174.700 0.172 0.000 0.973 174 T CA -0.268 61.864 62.100 0.053 0.000 0.996 174 T CB 0.184 69.080 68.868 0.047 0.000 0.927 174 T HN 0.566 nan 8.240 nan 0.000 0.456 175 Y N 4.346 124.656 120.300 0.017 0.000 2.585 175 Y HA 0.382 4.932 4.550 -0.001 0.000 0.354 175 Y C -0.267 175.650 175.900 0.029 0.000 1.024 175 Y CA -1.442 56.724 58.100 0.110 0.000 1.321 175 Y CB 0.050 38.526 38.460 0.026 0.000 1.151 175 Y HN 0.455 nan 8.280 nan 0.000 0.525 176 L N 7.238 128.539 121.223 0.130 0.000 2.295 176 L HA 0.296 4.635 4.340 -0.001 0.000 0.288 176 L C -1.148 175.774 176.870 0.086 0.000 1.079 176 L CA -0.368 54.519 54.840 0.078 0.000 0.830 176 L CB 0.065 42.130 42.059 0.010 0.000 1.200 176 L HN 0.506 nan 8.230 nan 0.000 0.438 177 L N 4.299 125.553 121.223 0.052 0.000 2.369 177 L HA 0.203 4.542 4.340 -0.001 0.000 0.279 177 L C 1.463 178.302 176.870 -0.051 0.000 1.108 177 L CA 0.812 55.596 54.840 -0.094 0.000 0.852 177 L CB 1.026 42.937 42.059 -0.246 0.000 1.169 177 L HN 0.890 nan 8.230 nan 0.000 0.452 178 S N 3.996 119.693 115.700 -0.004 0.000 2.470 178 S HA 0.148 4.617 4.470 -0.001 0.000 0.225 178 S C 1.058 175.686 174.600 0.047 0.000 1.006 178 S CA 0.140 58.361 58.200 0.035 0.000 0.934 178 S CB 0.254 63.498 63.200 0.074 0.000 0.778 178 S HN 0.622 nan 8.310 nan 0.000 0.517 179 R N -0.346 120.189 120.500 0.058 0.000 2.922 179 R HA 0.640 4.979 4.340 -0.001 0.000 0.256 179 R C -0.881 175.457 176.300 0.063 0.000 1.138 179 R CA -0.512 55.645 56.100 0.095 0.000 0.995 179 R CB 1.970 32.389 30.300 0.199 0.000 1.226 179 R HN 0.213 nan 8.270 nan 0.000 0.481 180 S N -1.378 114.376 115.700 0.090 0.000 2.758 180 S HA 0.771 5.240 4.470 -0.001 0.000 0.292 180 S C -0.258 174.429 174.600 0.144 0.000 1.131 180 S CA 0.454 58.700 58.200 0.077 0.000 0.997 180 S CB 1.294 64.525 63.200 0.053 0.000 1.111 180 S HN 0.905 nan 8.310 nan 0.000 0.552 181 G N -0.186 108.691 108.800 0.128 0.000 2.584 181 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.229 181 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.229 181 G C -0.218 174.817 174.900 0.225 0.000 1.320 181 G CA -0.227 44.956 45.100 0.139 0.000 0.891 181 G HN 1.761 nan 8.290 nan 0.000 0.573 182 V N -2.477 117.511 119.914 0.124 0.000 3.177 182 V HA 0.924 5.043 4.120 -0.001 0.000 0.319 182 V C 1.164 177.064 176.094 -0.323 0.000 1.125 182 V CA 0.382 62.697 62.300 0.026 0.000 1.029 182 V CB 1.174 32.986 31.823 -0.018 0.000 1.119 182 V HN 2.329 nan 8.190 nan 0.000 0.452 183 T N -0.862 113.293 114.554 -0.665 0.000 2.940 183 T HA 0.549 4.898 4.350 -0.001 0.000 0.309 183 T C 0.324 174.777 174.700 -0.412 0.000 1.056 183 T CA 0.420 61.977 62.100 -0.906 0.000 1.137 183 T CB 0.188 68.636 68.868 -0.700 0.000 0.976 183 T HN 2.412 nan 8.240 nan 0.000 0.547 184 G N 0.514 109.120 108.800 -0.323 0.000 1.932 184 G HA2 0.550 4.509 3.960 -0.001 0.000 0.260 184 G HA3 0.550 4.509 3.960 -0.001 0.000 0.260 184 G C 0.180 175.031 174.900 -0.082 0.000 1.708 184 G CA -0.247 44.762 45.100 -0.152 0.000 0.912 184 G HN 1.022 nan 8.290 nan 0.000 0.710 185 A N 1.450 124.243 122.820 -0.045 0.000 2.235 185 A HA 0.287 4.607 4.320 -0.001 0.000 0.208 185 A C 1.792 179.378 177.584 0.003 0.000 1.172 185 A CA 1.658 53.695 52.037 -0.000 0.000 0.786 185 A CB -0.079 18.930 19.000 0.015 0.000 0.804 185 A HN 0.665 nan 8.150 nan 0.000 0.479 186 E N 0.833 121.025 120.200 -0.013 0.000 2.118 186 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 186 E C 0.533 177.136 176.600 0.005 0.000 0.992 186 E CA 1.451 57.847 56.400 -0.007 0.000 0.804 186 E CB -0.134 29.556 29.700 -0.017 0.000 0.741 186 E HN 0.987 nan 8.360 nan 0.000 0.458 187 N N -1.286 117.421 118.700 0.011 0.000 2.249 187 N HA 0.417 5.157 4.740 -0.001 0.000 0.296 187 N C -0.421 175.112 175.510 0.039 0.000 1.051 187 N CA -0.928 52.136 53.050 0.023 0.000 0.815 187 N CB 1.901 40.402 38.487 0.023 0.000 1.487 187 N HN -0.272 nan 8.380 nan 0.000 0.475 188 R N 0.731 121.257 120.500 0.044 0.000 3.228 188 R HA 0.583 4.923 4.340 -0.001 0.000 0.219 188 R C 0.504 176.844 176.300 0.068 0.000 1.071 188 R CA 0.460 56.593 56.100 0.055 0.000 1.103 188 R CB -0.200 30.128 30.300 0.047 0.000 0.854 188 R HN 0.818 nan 8.270 nan 0.000 0.479 193 L N 0.798 121.982 121.223 -0.065 0.000 2.628 193 L HA 0.117 4.456 4.340 -0.001 0.000 0.229 193 L C 1.592 178.434 176.870 -0.046 0.000 1.137 193 L CA 0.453 55.264 54.840 -0.048 0.000 0.909 193 L CB -1.252 40.768 42.059 -0.066 0.000 1.137 193 L HN 0.553 nan 8.230 nan 0.000 0.470 194 H N -0.844 118.248 119.070 0.036 0.000 2.357 194 H HA -0.257 4.299 4.556 -0.000 0.000 0.296 194 H C 2.328 177.680 175.328 0.041 0.000 1.108 194 H CA 2.356 58.421 56.048 0.028 0.000 1.273 194 H CB -0.008 29.774 29.762 0.032 0.000 1.367 194 H HN 0.368 nan 8.280 nan 0.000 0.498 195 H N 0.415 119.548 119.070 0.104 0.000 2.293 195 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 195 H C 2.106 177.439 175.328 0.008 0.000 1.082 195 H CA 1.711 57.784 56.048 0.042 0.000 1.308 195 H CB -0.389 29.393 29.762 0.034 0.000 1.375 195 H HN 0.231 nan 8.280 nan 0.000 0.495 196 L N -0.239 120.927 121.223 -0.095 0.000 1.994 196 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 196 L C 2.643 179.427 176.870 -0.143 0.000 1.071 196 L CA 1.541 56.290 54.840 -0.152 0.000 0.745 196 L CB -0.550 41.482 42.059 -0.045 0.000 0.892 196 L HN 0.316 nan 8.230 nan 0.000 0.431 197 I N -0.193 120.324 120.570 -0.088 0.000 2.236 197 I HA -0.330 3.839 4.170 -0.001 0.000 0.249 197 I C 2.518 178.568 176.117 -0.111 0.000 1.102 197 I CA 1.347 62.596 61.300 -0.086 0.000 1.365 197 I CB -0.276 37.683 38.000 -0.067 0.000 1.051 197 I HN 0.309 nan 8.210 nan 0.000 0.420 198 E N 0.838 120.966 120.200 -0.119 0.000 2.072 198 E HA -0.175 4.174 4.350 -0.001 0.000 0.190 198 E C 2.041 178.492 176.600 -0.248 0.000 0.982 198 E CA 1.082 57.395 56.400 -0.145 0.000 0.803 198 E CB 0.032 29.675 29.700 -0.095 0.000 0.755 198 E HN 0.096 nan 8.360 nan 0.000 0.453 199 K N -0.059 120.146 120.400 -0.326 0.000 2.097 199 K HA 0.006 4.326 4.320 -0.001 0.000 0.205 199 K C 1.932 178.269 176.600 -0.437 0.000 1.050 199 K CA 0.771 56.781 56.287 -0.463 0.000 0.938 199 K CB -0.285 31.963 32.500 -0.420 0.000 0.718 199 K HN 0.109 nan 8.250 nan 0.000 0.442 200 L N 0.206 121.303 121.223 -0.211 0.000 2.046 200 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 200 L C 2.324 179.114 176.870 -0.133 0.000 1.077 200 L CA 1.403 56.186 54.840 -0.094 0.000 0.747 200 L CB -0.289 41.734 42.059 -0.061 0.000 0.896 200 L HN 0.134 nan 8.230 nan 0.000 0.432 201 K N -0.230 120.061 120.400 -0.182 0.000 2.097 201 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 201 K C 2.087 178.514 176.600 -0.287 0.000 1.049 201 K CA 1.249 57.416 56.287 -0.201 0.000 0.933 201 K CB 0.025 32.419 32.500 -0.177 0.000 0.717 201 K HN 0.258 nan 8.250 nan 0.000 0.442 202 E N -0.424 119.567 120.200 -0.350 0.000 2.077 202 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 202 E C 0.823 177.260 176.600 -0.271 0.000 0.989 202 E CA 1.108 57.264 56.400 -0.408 0.000 0.800 202 E CB 0.098 29.441 29.700 -0.595 0.000 0.746 202 E HN 0.330 nan 8.360 nan 0.000 0.452 203 Y N -0.167 120.122 120.300 -0.019 0.000 2.462 203 Y HA 0.107 4.656 4.550 -0.001 0.000 0.293 203 Y C -0.009 175.995 175.900 0.174 0.000 1.195 203 Y CA 0.340 58.484 58.100 0.073 0.000 1.276 203 Y CB -0.577 37.873 38.460 -0.016 0.000 1.082 203 Y HN 0.133 nan 8.280 nan 0.000 0.514 204 H N -1.768 117.322 119.070 0.034 0.000 2.839 204 H HA -0.139 4.416 4.556 -0.001 0.000 0.298 204 H C 0.813 176.146 175.328 0.009 0.000 1.224 204 H CA 0.118 56.172 56.048 0.011 0.000 1.144 204 H CB -1.203 28.570 29.762 0.018 0.000 1.372 204 H HN 0.407 nan 8.280 nan 0.000 0.408 205 A N 0.481 123.347 122.820 0.075 0.000 2.327 205 A HA 0.684 5.003 4.320 -0.001 0.000 0.255 205 A C 0.960 178.551 177.584 0.012 0.000 1.099 205 A CA 0.187 52.249 52.037 0.041 0.000 0.801 205 A CB 0.473 19.486 19.000 0.022 0.000 1.062 205 A HN 0.597 nan 8.150 nan 0.000 0.496 206 A N 0.967 123.796 122.820 0.014 0.000 2.425 206 A HA 0.540 4.859 4.320 -0.001 0.000 0.242 206 A C -2.299 175.240 177.584 -0.075 0.000 1.077 206 A CA -1.104 50.932 52.037 -0.001 0.000 0.781 206 A CB -0.811 18.209 19.000 0.033 0.000 1.020 206 A HN 0.607 nan 8.150 nan 0.000 0.494 207 P HA 0.193 nan 4.420 nan 0.000 0.264 207 P C -0.437 176.725 177.300 -0.230 0.000 1.183 207 P CA 0.637 63.499 63.100 -0.396 0.000 0.763 207 P CB 0.497 31.559 31.700 -1.063 0.000 0.807 208 A N 3.684 126.410 122.820 -0.157 0.000 2.331 208 A HA 0.477 4.796 4.320 -0.001 0.000 0.283 208 A C -0.741 176.820 177.584 -0.039 0.000 1.142 208 A CA -0.142 51.869 52.037 -0.044 0.000 0.812 208 A CB -0.192 18.781 19.000 -0.044 0.000 1.074 208 A HN 0.454 nan 8.150 nan 0.000 0.497 209 L N 1.790 123.019 121.223 0.010 0.000 2.325 209 L HA 0.344 4.684 4.340 -0.001 0.000 0.281 209 L C 0.213 176.990 176.870 -0.154 0.000 1.004 209 L CA 0.142 54.925 54.840 -0.095 0.000 0.823 209 L CB 1.720 43.605 42.059 -0.290 0.000 1.236 209 L HN 0.843 nan 8.230 nan 0.000 0.415 210 Q N 1.770 121.507 119.800 -0.104 0.000 2.279 210 Q HA 0.618 4.957 4.340 -0.001 0.000 0.256 210 Q C -0.388 175.569 176.000 -0.072 0.000 0.937 210 Q CA -0.272 55.487 55.803 -0.073 0.000 0.933 210 Q CB 1.246 29.973 28.738 -0.019 0.000 1.189 210 Q HN 0.858 nan 8.270 nan 0.000 0.417 211 G N 2.399 111.185 108.800 -0.024 0.000 2.612 211 G HA2 0.709 4.669 3.960 -0.001 0.000 0.298 211 G HA3 0.709 4.669 3.960 -0.001 0.000 0.298 211 G C -1.337 173.847 174.900 0.474 0.000 1.336 211 G CA -0.504 44.704 45.100 0.181 0.000 0.953 211 G HN 0.757 nan 8.290 nan 0.000 0.482 212 F N -0.411 119.619 119.950 0.133 0.000 2.162 212 F HA 0.040 4.567 4.527 -0.001 0.000 0.528 212 F C 1.222 177.066 175.800 0.073 0.000 1.298 212 F CA 0.661 58.719 58.000 0.098 0.000 1.692 212 F CB -0.479 38.580 39.000 0.099 0.000 2.719 212 F HN 1.864 nan 8.300 nan 0.000 0.721 213 G N 2.516 111.406 108.800 0.150 0.000 2.184 213 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.264 213 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.264 213 G C -0.010 174.959 174.900 0.114 0.000 0.975 213 G CA 0.016 45.182 45.100 0.109 0.000 0.642 213 G HN 0.663 nan 8.290 nan 0.000 0.536 214 I N 2.500 123.155 120.570 0.142 0.000 2.406 214 I HA 0.305 4.475 4.170 -0.001 0.000 0.293 214 I C 1.313 177.539 176.117 0.181 0.000 1.101 214 I CA 1.163 62.551 61.300 0.147 0.000 1.334 214 I CB 0.397 38.495 38.000 0.164 0.000 1.421 214 I HN 0.362 nan 8.210 nan 0.000 0.513 215 S N 2.548 118.346 115.700 0.165 0.000 2.787 215 S HA 0.200 4.670 4.470 -0.001 0.000 0.255 215 S C 0.367 175.120 174.600 0.256 0.000 1.051 215 S CA -0.409 57.931 58.200 0.234 0.000 1.124 215 S CB 0.289 63.578 63.200 0.147 0.000 1.104 215 S HN 0.603 nan 8.310 nan 0.000 0.623 216 S N 0.270 116.045 115.700 0.125 0.000 2.595 216 S HA 0.688 5.158 4.470 -0.001 0.000 0.281 216 S C -2.772 171.794 174.600 -0.057 0.000 1.117 216 S CA -1.300 56.930 58.200 0.049 0.000 0.873 216 S CB 1.637 64.866 63.200 0.048 0.000 1.108 216 S HN -0.142 nan 8.310 nan 0.000 0.477 217 P HA -0.134 nan 4.420 nan 0.000 0.215 217 P C 1.293 178.537 177.300 -0.093 0.000 1.157 217 P CA 1.338 64.340 63.100 -0.164 0.000 0.874 217 P CB 0.096 31.706 31.700 -0.150 0.000 0.790 218 E N -0.727 119.442 120.200 -0.051 0.000 2.160 218 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 218 E C 2.109 178.700 176.600 -0.014 0.000 0.991 218 E CA 0.904 57.288 56.400 -0.026 0.000 0.810 218 E CB -0.146 29.548 29.700 -0.010 0.000 0.742 218 E HN 0.317 nan 8.360 nan 0.000 0.466 219 Q N -0.302 119.494 119.800 -0.008 0.000 2.119 219 Q HA -0.118 4.221 4.340 -0.001 0.000 0.201 219 Q C 2.283 178.288 176.000 0.007 0.000 0.972 219 Q CA 1.266 57.076 55.803 0.012 0.000 0.847 219 Q CB 0.134 28.893 28.738 0.036 0.000 0.903 219 Q HN 0.239 nan 8.270 nan 0.000 0.433 220 V N 0.155 120.060 119.914 -0.014 0.000 2.453 220 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 220 V C 2.092 178.180 176.094 -0.010 0.000 1.048 220 V CA 2.167 64.463 62.300 -0.006 0.000 1.049 220 V CB -0.373 31.430 31.823 -0.032 0.000 0.672 220 V HN 0.534 nan 8.190 nan 0.000 0.457 221 S N 1.073 116.758 115.700 -0.025 0.000 2.382 221 S HA -0.065 4.405 4.470 -0.001 0.000 0.228 221 S C 2.162 176.760 174.600 -0.003 0.000 1.027 221 S CA 1.434 59.624 58.200 -0.016 0.000 0.991 221 S CB -0.831 62.356 63.200 -0.022 0.000 0.823 221 S HN 0.977 nan 8.310 nan 0.000 0.469 222 A N 2.233 125.052 122.820 -0.001 0.000 1.898 222 A HA 0.319 4.639 4.320 -0.001 0.000 0.216 222 A C 2.564 180.141 177.584 -0.011 0.000 1.181 222 A CA 1.716 53.755 52.037 0.003 0.000 0.620 222 A CB -1.514 17.490 19.000 0.007 0.000 0.819 222 A HN 0.861 nan 8.150 nan 0.000 0.442 223 A N -0.352 122.461 122.820 -0.011 0.000 1.883 223 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 223 A C 2.238 179.808 177.584 -0.023 0.000 1.186 223 A CA 1.982 54.004 52.037 -0.024 0.000 0.624 223 A CB -1.087 17.912 19.000 -0.002 0.000 0.822 223 A HN 0.442 nan 8.150 nan 0.000 0.444 224 V N -0.186 119.726 119.914 -0.003 0.000 2.287 224 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 224 V C 2.620 178.717 176.094 0.005 0.000 1.053 224 V CA 2.378 64.681 62.300 0.005 0.000 1.027 224 V CB -0.850 30.982 31.823 0.014 0.000 0.646 224 V HN 0.612 nan 8.190 nan 0.000 0.447 225 R N -0.017 120.490 120.500 0.012 0.000 2.127 225 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 225 R C 2.248 178.586 176.300 0.063 0.000 1.134 225 R CA 1.462 57.583 56.100 0.036 0.000 0.975 225 R CB -0.423 29.903 30.300 0.044 0.000 0.865 225 R HN 0.540 nan 8.270 nan 0.000 0.447 226 A N -0.987 121.836 122.820 0.006 0.000 2.015 226 A HA 0.072 4.391 4.320 -0.001 0.000 0.219 226 A C 1.549 179.124 177.584 -0.014 0.000 1.163 226 A CA 1.444 53.429 52.037 -0.087 0.000 0.646 226 A CB -0.154 18.638 19.000 -0.348 0.000 0.806 226 A HN 0.555 nan 8.150 nan 0.000 0.448 227 G N -3.070 105.720 108.800 -0.017 0.000 2.227 227 G HA2 0.253 4.212 3.960 -0.001 0.000 0.168 227 G HA3 0.253 4.212 3.960 -0.001 0.000 0.168 227 G C 0.309 175.180 174.900 -0.047 0.000 1.006 227 G CA 0.097 45.186 45.100 -0.018 0.000 0.684 227 G HN 1.392 nan 8.290 nan 0.000 0.489 228 A N 0.426 123.214 122.820 -0.053 0.000 2.371 228 A HA 0.811 5.130 4.320 -0.001 0.000 0.257 228 A C 1.555 179.113 177.584 -0.044 0.000 1.089 228 A CA 1.029 53.031 52.037 -0.059 0.000 0.794 228 A CB 0.867 19.836 19.000 -0.052 0.000 1.029 228 A HN 1.648 nan 8.150 nan 0.000 0.488 229 A N 1.170 123.947 122.820 -0.071 0.000 2.235 229 A HA 0.495 4.815 4.320 -0.001 0.000 0.208 229 A C 1.119 178.762 177.584 0.099 0.000 1.172 229 A CA 1.375 53.392 52.037 -0.033 0.000 0.786 229 A CB -0.657 18.188 19.000 -0.257 0.000 0.804 229 A HN 2.287 nan 8.150 nan 0.000 0.479 230 G N -2.872 105.965 108.800 0.061 0.000 2.323 230 G HA2 0.618 4.577 3.960 -0.001 0.000 0.291 230 G HA3 0.618 4.577 3.960 -0.001 0.000 0.291 230 G C -1.325 173.599 174.900 0.041 0.000 1.278 230 G CA 0.052 45.203 45.100 0.085 0.000 0.860 230 G HN 1.292 nan 8.290 nan 0.000 0.504 231 A N -0.854 122.005 122.820 0.064 0.000 2.549 231 A HA 0.825 5.145 4.320 -0.001 0.000 0.297 231 A C -1.106 176.513 177.584 0.058 0.000 1.061 231 A CA -0.537 51.536 52.037 0.060 0.000 0.690 231 A CB 1.248 20.317 19.000 0.116 0.000 1.287 231 A HN 0.970 nan 8.150 nan 0.000 0.402 232 I N 1.037 121.615 120.570 0.013 0.000 2.460 232 I HA 0.617 4.786 4.170 -0.001 0.000 0.298 232 I C 0.283 176.486 176.117 0.144 0.000 0.989 232 I CA -0.481 60.824 61.300 0.009 0.000 1.173 232 I CB 2.147 40.116 38.000 -0.051 0.000 1.338 232 I HN 0.531 nan 8.210 nan 0.000 0.456 233 S N 2.996 118.805 115.700 0.181 0.000 2.736 233 S HA 0.644 5.114 4.470 -0.001 0.000 0.285 233 S C 0.143 174.893 174.600 0.250 0.000 1.163 233 S CA -0.299 58.065 58.200 0.272 0.000 1.025 233 S CB 1.347 64.840 63.200 0.489 0.000 1.030 233 S HN 0.859 nan 8.310 nan 0.000 0.486 234 G N 2.259 111.166 108.800 0.178 0.000 2.865 234 G HA2 0.090 4.049 3.960 -0.001 0.000 0.204 234 G HA3 0.090 4.049 3.960 -0.001 0.000 0.204 234 G C 1.309 176.300 174.900 0.151 0.000 1.140 234 G CA 0.508 45.736 45.100 0.214 0.000 0.842 234 G HN 0.645 nan 8.290 nan 0.000 0.631 235 S N 1.562 117.287 115.700 0.042 0.000 2.374 235 S HA -0.112 4.357 4.470 -0.001 0.000 0.227 235 S C 2.714 177.306 174.600 -0.014 0.000 1.037 235 S CA 1.516 59.721 58.200 0.008 0.000 1.024 235 S CB -0.412 62.765 63.200 -0.038 0.000 0.861 235 S HN 0.576 nan 8.310 nan 0.000 0.456 236 A N 1.341 124.151 122.820 -0.016 0.000 1.972 236 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 236 A C 1.977 179.371 177.584 -0.316 0.000 1.169 236 A CA 1.092 53.031 52.037 -0.163 0.000 0.635 236 A CB -0.504 18.443 19.000 -0.087 0.000 0.810 236 A HN 0.426 nan 8.150 nan 0.000 0.446 237 I N -0.430 120.082 120.570 -0.096 0.000 2.235 237 I HA -0.120 4.049 4.170 -0.001 0.000 0.241 237 I C 2.445 178.543 176.117 -0.032 0.000 1.085 237 I CA 1.048 62.322 61.300 -0.045 0.000 1.378 237 I CB -1.317 36.766 38.000 0.138 0.000 1.076 237 I HN 0.133 nan 8.210 nan 0.000 0.415 238 V N 1.109 121.041 119.914 0.029 0.000 2.490 238 V HA -0.257 3.863 4.120 -0.001 0.000 0.250 238 V C 2.517 178.604 176.094 -0.012 0.000 1.061 238 V CA 1.556 63.875 62.300 0.033 0.000 1.064 238 V CB -0.845 31.033 31.823 0.091 0.000 0.670 238 V HN 0.384 nan 8.190 nan 0.000 0.461 239 K N -0.138 120.233 120.400 -0.047 0.000 2.097 239 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 239 K C 1.992 178.549 176.600 -0.071 0.000 1.049 239 K CA 1.408 57.658 56.287 -0.062 0.000 0.933 239 K CB -0.201 32.247 32.500 -0.086 0.000 0.717 239 K HN 0.443 nan 8.250 nan 0.000 0.442 240 I N 0.640 121.149 120.570 -0.102 0.000 2.394 240 I HA -0.263 3.906 4.170 -0.001 0.000 0.251 240 I C 2.014 178.108 176.117 -0.038 0.000 1.136 240 I CA 1.001 62.252 61.300 -0.082 0.000 1.425 240 I CB -0.195 37.743 38.000 -0.103 0.000 1.079 240 I HN 0.156 nan 8.210 nan 0.000 0.425 241 I N 0.515 121.070 120.570 -0.027 0.000 2.202 241 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 241 I C 2.607 178.719 176.117 -0.009 0.000 1.091 241 I CA 1.387 62.681 61.300 -0.010 0.000 1.368 241 I CB -0.385 37.613 38.000 -0.003 0.000 1.058 241 I HN 0.251 nan 8.210 nan 0.000 0.410 242 E N 1.202 121.395 120.200 -0.011 0.000 2.058 242 E HA -0.290 4.060 4.350 -0.001 0.000 0.194 242 E C 2.239 178.832 176.600 -0.012 0.000 0.997 242 E CA 1.404 57.799 56.400 -0.009 0.000 0.801 242 E CB 0.042 29.735 29.700 -0.012 0.000 0.746 242 E HN 0.274 nan 8.360 nan 0.000 0.450 243 K N 0.257 120.646 120.400 -0.018 0.000 2.032 243 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 243 K C 0.662 177.256 176.600 -0.010 0.000 1.048 243 K CA 1.642 57.919 56.287 -0.017 0.000 0.927 243 K CB -0.043 32.442 32.500 -0.024 0.000 0.712 243 K HN 0.058 nan 8.250 nan 0.000 0.441 244 N N 0.661 119.356 118.700 -0.009 0.000 2.376 244 N HA 0.133 4.872 4.740 -0.001 0.000 0.249 244 N C 0.647 176.156 175.510 -0.001 0.000 1.140 244 N CA -0.139 52.909 53.050 -0.004 0.000 0.870 244 N CB 0.404 38.891 38.487 -0.001 0.000 1.124 244 N HN 0.080 nan 8.380 nan 0.000 0.505 245 L N -0.152 121.070 121.223 -0.001 0.000 2.127 245 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 245 L C 2.195 179.066 176.870 0.002 0.000 1.089 245 L CA 1.237 56.078 54.840 0.001 0.000 0.757 245 L CB -0.275 41.785 42.059 0.001 0.000 0.899 245 L HN 0.347 nan 8.230 nan 0.000 0.434 246 A N -0.925 121.896 122.820 0.001 0.000 2.169 246 A HA 0.023 4.343 4.320 -0.001 0.000 0.212 246 A C 1.135 178.721 177.584 0.003 0.000 1.153 246 A CA 0.798 52.836 52.037 0.002 0.000 0.756 246 A CB -0.124 18.877 19.000 0.001 0.000 0.813 246 A HN 0.401 nan 8.150 nan 0.000 0.471 247 S N -1.099 114.603 115.700 0.003 0.000 2.259 247 S HA 0.462 4.931 4.470 -0.001 0.000 0.181 247 S C -2.347 172.256 174.600 0.005 0.000 1.589 247 S CA -1.122 57.081 58.200 0.004 0.000 1.234 247 S CB 1.368 64.571 63.200 0.004 0.000 1.119 247 S HN -0.000 nan 8.310 nan 0.000 0.458 248 P HA -0.145 nan 4.420 nan 0.000 0.215 248 P C 1.429 178.735 177.300 0.009 0.000 1.157 248 P CA 1.220 64.324 63.100 0.007 0.000 0.874 248 P CB 0.178 31.882 31.700 0.006 0.000 0.790 249 K N -0.768 119.638 120.400 0.009 0.000 2.057 249 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 249 K C 2.382 178.990 176.600 0.013 0.000 1.049 249 K CA 1.172 57.466 56.287 0.011 0.000 0.931 249 K CB -0.307 32.198 32.500 0.010 0.000 0.714 249 K HN 0.041 nan 8.250 nan 0.000 0.440 250 Q N 0.245 120.052 119.800 0.011 0.000 2.084 250 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 250 Q C 2.031 178.040 176.000 0.014 0.000 0.978 250 Q CA 1.401 57.211 55.803 0.012 0.000 0.844 250 Q CB -0.047 28.696 28.738 0.008 0.000 0.898 250 Q HN 0.410 nan 8.270 nan 0.000 0.426 251 M N 0.052 119.659 119.600 0.011 0.000 2.065 251 M HA -0.233 4.246 4.480 -0.001 0.000 0.259 251 M C 2.134 178.447 176.300 0.021 0.000 1.071 251 M CA 1.529 56.836 55.300 0.012 0.000 1.109 251 M CB -0.208 32.398 32.600 0.009 0.000 1.313 251 M HN 0.179 nan 8.290 nan 0.000 0.408 252 L N -0.318 120.918 121.223 0.022 0.000 2.042 252 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 252 L C 2.712 179.603 176.870 0.035 0.000 1.076 252 L CA 1.364 56.221 54.840 0.028 0.000 0.749 252 L CB -1.239 40.834 42.059 0.023 0.000 0.893 252 L HN 0.407 nan 8.230 nan 0.000 0.432 253 A N -0.217 122.622 122.820 0.030 0.000 1.902 253 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 253 A C 2.253 179.863 177.584 0.044 0.000 1.181 253 A CA 1.815 53.872 52.037 0.033 0.000 0.623 253 A CB -0.464 18.550 19.000 0.025 0.000 0.818 253 A HN 0.438 nan 8.150 nan 0.000 0.443 254 E N -1.076 119.150 120.200 0.043 0.000 2.208 254 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 254 E C 1.745 178.398 176.600 0.088 0.000 0.988 254 E CA 0.375 56.808 56.400 0.055 0.000 0.828 254 E CB -0.046 29.674 29.700 0.032 0.000 0.763 254 E HN 0.386 nan 8.360 nan 0.000 0.478 255 L N 0.962 122.232 121.223 0.078 0.000 2.093 255 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 255 L C 2.274 179.234 176.870 0.149 0.000 1.085 255 L CA 1.554 56.461 54.840 0.113 0.000 0.755 255 L CB -0.631 41.473 42.059 0.075 0.000 0.904 255 L HN 0.025 nan 8.230 nan 0.000 0.435 256 R N -1.022 119.538 120.500 0.101 0.000 2.070 256 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 256 R C 2.298 178.650 176.300 0.088 0.000 1.138 256 R CA 1.825 57.976 56.100 0.086 0.000 0.936 256 R CB -0.148 30.185 30.300 0.056 0.000 0.839 256 R HN 0.322 nan 8.270 nan 0.000 0.429 257 S N 0.415 116.167 115.700 0.086 0.000 2.374 257 S HA -0.203 4.266 4.470 -0.001 0.000 0.227 257 S C 1.508 176.159 174.600 0.085 0.000 1.037 257 S CA 1.575 59.817 58.200 0.071 0.000 1.024 257 S CB -0.472 62.772 63.200 0.072 0.000 0.861 257 S HN 0.379 nan 8.310 nan 0.000 0.456 258 F N 2.289 122.242 119.950 0.005 0.000 2.084 258 F HA -0.084 4.443 4.527 -0.001 0.000 0.296 258 F C 2.394 178.175 175.800 -0.031 0.000 1.111 258 F CA 1.412 59.408 58.000 -0.006 0.000 1.224 258 F CB -0.602 38.413 39.000 0.024 0.000 0.991 258 F HN 0.081 nan 8.300 nan 0.000 0.471 259 V N -0.829 119.115 119.914 0.050 0.000 2.759 259 V HA -0.143 3.977 4.120 -0.001 0.000 0.256 259 V C 2.024 178.044 176.094 -0.122 0.000 1.080 259 V CA 2.301 64.601 62.300 0.000 0.000 1.101 259 V CB -0.725 31.328 31.823 0.384 0.000 0.698 259 V HN 0.388 nan 8.190 nan 0.000 0.477 260 S N 1.140 116.789 115.700 -0.085 0.000 2.371 260 S HA 0.046 4.515 4.470 -0.001 0.000 0.224 260 S C 2.267 176.764 174.600 -0.172 0.000 1.029 260 S CA 1.423 59.572 58.200 -0.084 0.000 0.978 260 S CB -0.598 62.578 63.200 -0.039 0.000 0.833 260 S HN 0.926 nan 8.310 nan 0.000 0.466 261 A N 1.402 124.084 122.820 -0.230 0.000 1.877 261 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 261 A C 2.158 179.500 177.584 -0.404 0.000 1.186 261 A CA 1.741 53.617 52.037 -0.269 0.000 0.620 261 A CB -0.629 18.216 19.000 -0.258 0.000 0.822 261 A HN 0.399 nan 8.150 nan 0.000 0.443 262 M N -0.821 118.369 119.600 -0.684 0.000 2.117 262 M HA -0.087 4.393 4.480 -0.001 0.000 0.262 262 M C 2.000 177.867 176.300 -0.723 0.000 1.065 262 M CA 1.921 56.653 55.300 -0.947 0.000 1.114 262 M CB -0.246 31.276 32.600 -1.797 0.000 1.361 262 M HN 0.307 nan 8.290 nan 0.000 0.408 263 K N 0.051 120.145 120.400 -0.510 0.000 2.026 263 K HA 0.000 4.320 4.320 -0.001 0.000 0.208 263 K C 1.789 178.312 176.600 -0.128 0.000 1.048 263 K CA 1.823 58.007 56.287 -0.172 0.000 0.929 263 K CB -0.758 31.730 32.500 -0.020 0.000 0.713 263 K HN 0.327 nan 8.250 nan 0.000 0.439 264 A N 0.399 123.133 122.820 -0.144 0.000 1.978 264 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 264 A C 2.244 179.770 177.584 -0.096 0.000 1.170 264 A CA 2.066 54.044 52.037 -0.099 0.000 0.636 264 A CB -0.930 18.012 19.000 -0.097 0.000 0.810 264 A HN 0.404 nan 8.150 nan 0.000 0.448 265 A N -0.013 122.723 122.820 -0.141 0.000 2.168 265 A HA 0.082 4.401 4.320 -0.001 0.000 0.215 265 A C 2.138 179.678 177.584 -0.073 0.000 1.152 265 A CA 1.644 53.612 52.037 -0.115 0.000 0.716 265 A CB -0.609 18.296 19.000 -0.160 0.000 0.794 265 A HN 0.991 nan 8.150 nan 0.000 0.465 266 S N -1.596 114.070 115.700 -0.057 0.000 2.556 266 S HA 0.314 4.783 4.470 -0.001 0.000 0.216 266 S C 0.808 175.408 174.600 0.001 0.000 0.970 266 S CA -0.427 57.767 58.200 -0.010 0.000 0.912 266 S CB 0.039 63.255 63.200 0.028 0.000 0.790 266 S HN 0.413 nan 8.310 nan 0.000 0.504 267 R N 0.000 120.493 120.500 -0.012 0.000 2.786 267 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 267 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535