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 2dtx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFSDLRDKVV IVTGASMGIG RAIAERFVDE GSKVIDLSIH DPGEAKYDHI DATA SEQUENCE ECDVTNPDQV KASIDHIFKE YGSISVLVNN AGIESYGKIE SMSMGEWRRI DATA SEQUENCE IDVNLFGYYY ASKFAIPYMI RSRDPSIVNI SSVQASIITK NASAYVTSKH DATA SEQUENCE AVIGLTKSIA LDYAPLLRCN AVcPATIDTP LVRKAAELEV GSDPMRIEKK DATA SEQUENCE ISEWGHEHPM QRIGKPQEVA SAVAFLASRE ASFITGTcLY VDGGLSIRAP DATA SEQUENCE ISTPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.527 174.900 -0.621 0.000 0.946 1 G CA 0.000 44.840 45.100 -0.433 0.000 0.502 2 F N 1.803 121.753 119.950 0.001 0.000 2.310 2 F HA 0.414 4.939 4.527 -0.003 0.000 0.365 2 F C 1.610 177.421 175.800 0.017 0.000 1.080 2 F CA -0.452 57.557 58.000 0.016 0.000 1.187 2 F CB 1.668 40.677 39.000 0.015 0.000 1.465 2 F HN 0.277 nan 8.300 nan 0.000 0.496 3 S N 0.712 116.471 115.700 0.098 0.000 2.407 3 S HA -0.258 4.210 4.470 -0.004 0.000 0.235 3 S C 1.971 176.627 174.600 0.094 0.000 1.036 3 S CA 1.831 60.076 58.200 0.074 0.000 1.013 3 S CB -0.266 62.959 63.200 0.041 0.000 0.820 3 S HN 0.781 nan 8.310 nan 0.000 0.476 4 D N 1.312 121.782 120.400 0.117 0.000 2.310 4 D HA -0.111 4.527 4.640 -0.004 0.000 0.212 4 D C 1.563 177.922 176.300 0.099 0.000 0.965 4 D CA 0.652 54.708 54.000 0.095 0.000 0.879 4 D CB -0.340 40.512 40.800 0.087 0.000 0.921 4 D HN 0.397 nan 8.370 nan 0.000 0.510 5 L N 0.630 121.935 121.223 0.136 0.000 2.395 5 L HA 0.013 4.351 4.340 -0.004 0.000 0.218 5 L C 1.419 178.366 176.870 0.128 0.000 1.130 5 L CA -0.108 54.825 54.840 0.155 0.000 0.826 5 L CB -0.362 41.837 42.059 0.233 0.000 0.941 5 L HN -0.000 nan 8.230 nan 0.000 0.451 6 R N 0.570 121.130 120.500 0.101 0.000 2.585 6 R HA -0.069 4.269 4.340 -0.004 0.000 0.275 6 R C -0.271 176.066 176.300 0.063 0.000 1.018 6 R CA 0.292 56.440 56.100 0.080 0.000 1.072 6 R CB 0.129 30.467 30.300 0.062 0.000 0.953 6 R HN 0.160 nan 8.270 nan 0.000 0.419 7 D N -0.129 120.307 120.400 0.059 0.000 2.978 7 D HA -0.166 4.472 4.640 -0.004 0.000 0.205 7 D C -0.657 175.661 176.300 0.031 0.000 1.093 7 D CA 1.537 55.564 54.000 0.046 0.000 1.006 7 D CB -0.546 40.276 40.800 0.038 0.000 1.116 7 D HN 0.692 nan 8.370 nan 0.000 0.419 8 K N 0.661 121.078 120.400 0.028 0.000 2.237 8 K HA 0.418 4.736 4.320 -0.004 0.000 0.270 8 K C 0.249 176.815 176.600 -0.057 0.000 1.015 8 K CA -0.473 55.811 56.287 -0.004 0.000 0.949 8 K CB 1.631 34.136 32.500 0.008 0.000 0.976 8 K HN -0.177 nan 8.250 nan 0.000 0.472 9 V N 3.482 123.336 119.914 -0.099 0.000 2.455 9 V HA 0.117 4.235 4.120 -0.004 0.000 0.273 9 V C -0.201 175.751 176.094 -0.236 0.000 1.045 9 V CA -0.440 61.738 62.300 -0.204 0.000 0.976 9 V CB 1.073 32.772 31.823 -0.208 0.000 0.993 9 V HN 0.399 nan 8.190 nan 0.000 0.475 10 V N 7.019 126.746 119.914 -0.311 0.000 2.483 10 V HA 0.501 4.619 4.120 -0.004 0.000 0.297 10 V C -0.196 175.677 176.094 -0.368 0.000 1.027 10 V CA -0.447 61.605 62.300 -0.412 0.000 0.855 10 V CB 1.888 33.321 31.823 -0.650 0.000 0.995 10 V HN 0.659 nan 8.190 nan 0.000 0.424 11 I N 4.906 125.286 120.570 -0.317 0.000 2.359 11 I HA 0.558 4.726 4.170 -0.004 0.000 0.294 11 I C -0.691 175.280 176.117 -0.244 0.000 0.987 11 I CA -0.749 60.410 61.300 -0.234 0.000 1.225 11 I CB 1.958 39.861 38.000 -0.161 0.000 1.366 11 I HN 0.281 nan 8.210 nan 0.000 0.466 12 V N 4.267 124.064 119.914 -0.195 0.000 2.531 12 V HA 0.355 4.473 4.120 -0.004 0.000 0.301 12 V C 0.199 176.238 176.094 -0.093 0.000 1.034 12 V CA -0.675 61.524 62.300 -0.169 0.000 0.865 12 V CB 1.937 33.651 31.823 -0.181 0.000 0.995 12 V HN 0.850 nan 8.190 nan 0.000 0.424 13 T N 0.449 114.953 114.554 -0.083 0.000 2.909 13 T HA 0.579 4.927 4.350 -0.004 0.000 0.286 13 T C 0.917 175.628 174.700 0.018 0.000 1.002 13 T CA 0.290 62.378 62.100 -0.020 0.000 1.074 13 T CB 1.402 70.258 68.868 -0.021 0.000 0.984 13 T HN 2.053 nan 8.240 nan 0.000 0.495 14 G N 1.062 109.902 108.800 0.067 0.000 2.338 14 G HA2 0.032 3.990 3.960 -0.004 0.000 0.296 14 G HA3 0.032 3.990 3.960 -0.004 0.000 0.296 14 G C 0.474 175.425 174.900 0.085 0.000 1.040 14 G CA -0.077 45.079 45.100 0.094 0.000 1.004 14 G HN 1.599 nan 8.290 nan 0.000 0.509 15 A N -0.492 122.380 122.820 0.085 0.000 2.610 15 A HA 0.701 5.018 4.320 -0.004 0.000 0.286 15 A C 1.797 179.473 177.584 0.152 0.000 1.306 15 A CA 1.179 53.246 52.037 0.050 0.000 0.942 15 A CB 0.155 19.100 19.000 -0.092 0.000 1.112 15 A HN 0.678 nan 8.150 nan 0.000 0.527 16 S N 0.131 115.933 115.700 0.171 0.000 2.501 16 S HA 0.247 4.714 4.470 -0.004 0.000 0.220 16 S C 0.687 175.366 174.600 0.131 0.000 0.997 16 S CA 0.951 59.253 58.200 0.171 0.000 0.919 16 S CB -0.302 62.985 63.200 0.146 0.000 0.778 16 S HN 0.854 nan 8.310 nan 0.000 0.523 17 M N -2.364 117.303 119.600 0.112 0.000 2.924 17 M HA 0.665 5.142 4.480 -0.004 0.000 0.271 17 M C 0.520 176.864 176.300 0.072 0.000 1.280 17 M CA -0.365 54.983 55.300 0.080 0.000 0.813 17 M CB 0.387 33.018 32.600 0.052 0.000 1.658 17 M HN 0.137 nan 8.290 nan 0.000 0.467 18 G N 1.143 109.979 108.800 0.059 0.000 2.627 18 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.312 18 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.312 18 G C 0.498 175.428 174.900 0.050 0.000 1.299 18 G CA 0.937 46.069 45.100 0.053 0.000 0.989 18 G HN 0.954 nan 8.290 nan 0.000 0.547 19 I N 1.588 122.187 120.570 0.048 0.000 2.208 19 I HA -0.121 4.047 4.170 -0.004 0.000 0.245 19 I C 3.110 179.248 176.117 0.036 0.000 1.097 19 I CA 1.964 63.288 61.300 0.041 0.000 1.363 19 I CB -0.737 37.289 38.000 0.043 0.000 1.051 19 I HN 0.634 nan 8.210 nan 0.000 0.413 20 G N 0.375 109.199 108.800 0.039 0.000 2.440 20 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.218 20 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.218 20 G C 1.775 176.669 174.900 -0.011 0.000 1.154 20 G CA 0.780 45.892 45.100 0.019 0.000 0.767 20 G HN 0.300 nan 8.290 nan 0.000 0.552 21 R N 0.456 120.972 120.500 0.027 0.000 2.092 21 R HA 0.106 4.444 4.340 -0.004 0.000 0.231 21 R C 2.832 179.144 176.300 0.019 0.000 1.119 21 R CA 1.337 57.461 56.100 0.039 0.000 0.970 21 R CB -0.332 30.043 30.300 0.124 0.000 0.864 21 R HN 0.279 nan 8.270 nan 0.000 0.440 22 A N 0.928 123.767 122.820 0.031 0.000 1.933 22 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 22 A C 2.097 179.690 177.584 0.015 0.000 1.175 22 A CA 1.244 53.298 52.037 0.029 0.000 0.628 22 A CB -0.417 18.600 19.000 0.028 0.000 0.814 22 A HN 0.349 nan 8.150 nan 0.000 0.444 23 I N -0.346 120.236 120.570 0.020 0.000 2.202 23 I HA -0.256 3.911 4.170 -0.004 0.000 0.242 23 I C 2.993 179.183 176.117 0.121 0.000 1.091 23 I CA 1.003 62.347 61.300 0.073 0.000 1.368 23 I CB -0.372 37.690 38.000 0.104 0.000 1.058 23 I HN 0.352 nan 8.210 nan 0.000 0.410 24 A N 0.575 123.358 122.820 -0.061 0.000 1.883 24 A HA -0.247 4.071 4.320 -0.004 0.000 0.217 24 A C 2.203 179.728 177.584 -0.098 0.000 1.186 24 A CA 1.856 53.740 52.037 -0.255 0.000 0.624 24 A CB -0.645 17.764 19.000 -0.984 0.000 0.822 24 A HN 0.454 nan 8.150 nan 0.000 0.444 25 E N -1.062 119.122 120.200 -0.026 0.000 2.110 25 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 25 E C 2.277 178.917 176.600 0.068 0.000 0.988 25 E CA 1.253 57.712 56.400 0.098 0.000 0.804 25 E CB -0.128 29.642 29.700 0.118 0.000 0.745 25 E HN 0.502 nan 8.360 nan 0.000 0.458 26 R N 0.782 121.291 120.500 0.015 0.000 2.073 26 R HA -0.137 4.201 4.340 -0.004 0.000 0.234 26 R C 1.821 178.067 176.300 -0.090 0.000 1.134 26 R CA 1.515 57.576 56.100 -0.065 0.000 0.952 26 R CB -0.769 29.434 30.300 -0.161 0.000 0.850 26 R HN 0.123 nan 8.270 nan 0.000 0.433 27 F N -0.416 119.535 119.950 0.001 0.000 2.171 27 F HA -0.137 4.387 4.527 -0.004 0.000 0.300 27 F C 2.300 178.112 175.800 0.020 0.000 1.090 27 F CA 1.230 59.231 58.000 0.002 0.000 1.293 27 F CB -0.310 38.665 39.000 -0.043 0.000 1.013 27 F HN -0.138 nan 8.300 nan 0.000 0.486 28 V N -0.064 119.967 119.914 0.195 0.000 2.343 28 V HA -0.293 3.825 4.120 -0.004 0.000 0.247 28 V C 1.816 177.976 176.094 0.111 0.000 1.051 28 V CA 2.035 64.429 62.300 0.157 0.000 1.036 28 V CB -0.518 31.416 31.823 0.184 0.000 0.654 28 V HN 0.251 nan 8.190 nan 0.000 0.451 29 D N -0.270 120.179 120.400 0.082 0.000 2.218 29 D HA -0.119 4.518 4.640 -0.004 0.000 0.204 29 D C 2.082 178.408 176.300 0.044 0.000 0.976 29 D CA 0.786 54.817 54.000 0.051 0.000 0.853 29 D CB -0.152 40.665 40.800 0.027 0.000 0.939 29 D HN 0.448 nan 8.370 nan 0.000 0.481 30 E N -0.298 119.935 120.200 0.054 0.000 2.511 30 E HA 0.077 4.425 4.350 -0.004 0.000 0.196 30 E C 1.397 178.050 176.600 0.087 0.000 1.066 30 E CA 0.549 56.988 56.400 0.066 0.000 0.871 30 E CB 0.365 30.111 29.700 0.076 0.000 0.863 30 E HN 0.338 nan 8.360 nan 0.000 0.520 31 G N 1.277 110.131 108.800 0.091 0.000 2.157 31 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.239 31 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.239 31 G C 0.437 175.395 174.900 0.095 0.000 0.982 31 G CA 0.429 45.579 45.100 0.084 0.000 0.650 31 G HN 0.252 nan 8.290 nan 0.000 0.527 32 S N -0.086 115.691 115.700 0.128 0.000 2.614 32 S HA 0.505 4.972 4.470 -0.004 0.000 0.265 32 S C 0.427 175.067 174.600 0.067 0.000 1.303 32 S CA -0.178 58.085 58.200 0.106 0.000 1.000 32 S CB 1.080 64.377 63.200 0.162 0.000 0.935 32 S HN 0.399 nan 8.310 nan 0.000 0.551 33 K N 1.637 122.040 120.400 0.004 0.000 2.268 33 K HA 0.431 4.748 4.320 -0.004 0.000 0.276 33 K C -1.258 175.251 176.600 -0.150 0.000 1.080 33 K CA -0.333 55.936 56.287 -0.029 0.000 0.910 33 K CB 0.836 33.317 32.500 -0.030 0.000 1.163 33 K HN 0.224 nan 8.250 nan 0.000 0.465 34 V N 4.922 124.799 119.914 -0.063 0.000 2.483 34 V HA 0.441 4.558 4.120 -0.004 0.000 0.295 34 V C -0.250 175.813 176.094 -0.053 0.000 1.035 34 V CA -0.924 61.319 62.300 -0.095 0.000 0.896 34 V CB 1.274 33.088 31.823 -0.015 0.000 0.986 34 V HN 0.534 nan 8.190 nan 0.000 0.447 35 I N 3.336 123.832 120.570 -0.123 0.000 2.466 35 I HA 0.386 4.554 4.170 -0.004 0.000 0.289 35 I C -0.598 175.521 176.117 0.004 0.000 1.026 35 I CA -0.291 60.994 61.300 -0.025 0.000 1.078 35 I CB 1.903 39.839 38.000 -0.108 0.000 1.249 35 I HN 0.618 nan 8.210 nan 0.000 0.429 36 D N 6.932 127.424 120.400 0.152 0.000 2.249 36 D HA 0.433 5.071 4.640 -0.004 0.000 0.246 36 D C -1.053 175.340 176.300 0.155 0.000 1.114 36 D CA -0.060 54.041 54.000 0.168 0.000 0.854 36 D CB 0.943 41.979 40.800 0.393 0.000 1.132 36 D HN 0.409 nan 8.370 nan 0.000 0.461 37 L N 3.981 125.254 121.223 0.083 0.000 2.295 37 L HA 0.469 4.807 4.340 -0.004 0.000 0.281 37 L C -0.220 176.710 176.870 0.101 0.000 1.018 37 L CA -0.501 54.368 54.840 0.048 0.000 0.841 37 L CB 0.791 42.858 42.059 0.014 0.000 1.218 37 L HN 0.556 nan 8.230 nan 0.000 0.424 38 S N 1.658 117.455 115.700 0.162 0.000 2.615 38 S HA 0.462 4.930 4.470 -0.004 0.000 0.269 38 S C 0.448 175.135 174.600 0.144 0.000 1.161 38 S CA -0.921 57.373 58.200 0.156 0.000 0.817 38 S CB 1.351 64.668 63.200 0.195 0.000 1.131 38 S HN 0.556 nan 8.310 nan 0.000 0.467 39 I N -1.727 118.814 120.570 -0.047 0.000 3.059 39 I HA 0.279 4.447 4.170 -0.004 0.000 0.270 39 I C 0.151 176.156 176.117 -0.187 0.000 1.238 39 I CA 0.204 61.407 61.300 -0.160 0.000 1.478 39 I CB -0.401 37.409 38.000 -0.316 0.000 1.097 39 I HN 0.482 nan 8.210 nan 0.000 0.455 40 H N 1.996 121.130 119.070 0.107 0.000 2.463 40 H HA 0.362 4.916 4.556 -0.004 0.000 0.332 40 H C -0.943 174.300 175.328 -0.140 0.000 1.127 40 H CA -0.892 55.169 56.048 0.021 0.000 1.238 40 H CB 1.429 31.198 29.762 0.011 0.000 1.478 40 H HN 0.054 nan 8.280 nan 0.000 0.499 41 D N 3.446 123.803 120.400 -0.071 0.000 2.317 41 D HA 0.062 4.699 4.640 -0.004 0.000 0.252 41 D C -1.351 174.802 176.300 -0.245 0.000 1.174 41 D CA -1.930 51.848 54.000 -0.370 0.000 0.866 41 D CB 1.131 41.850 40.800 -0.135 0.000 1.127 41 D HN 0.287 nan 8.370 nan 0.000 0.467 42 P HA 0.055 nan 4.420 nan 0.000 0.239 42 P C 0.779 178.000 177.300 -0.132 0.000 1.184 42 P CA 0.501 63.521 63.100 -0.133 0.000 0.760 42 P CB -0.054 31.590 31.700 -0.094 0.000 0.884 43 G N 2.108 110.826 108.800 -0.136 0.000 2.601 43 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.252 43 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.252 43 G C -0.379 174.450 174.900 -0.117 0.000 1.294 43 G CA -0.021 45.022 45.100 -0.095 0.000 0.912 43 G HN 0.553 nan 8.290 nan 0.000 0.574 44 E N 0.467 120.614 120.200 -0.088 0.000 2.271 44 E HA 0.477 4.825 4.350 -0.004 0.000 0.255 44 E C 0.276 176.791 176.600 -0.143 0.000 1.177 44 E CA 0.230 56.574 56.400 -0.093 0.000 0.946 44 E CB 0.281 29.947 29.700 -0.055 0.000 1.009 44 E HN 1.552 nan 8.360 nan 0.000 0.451 45 A N 3.705 126.385 122.820 -0.235 0.000 2.469 45 A HA 0.337 4.655 4.320 -0.004 0.000 0.299 45 A C 0.286 177.687 177.584 -0.305 0.000 1.098 45 A CA -0.964 50.834 52.037 -0.399 0.000 0.737 45 A CB 1.618 20.040 19.000 -0.963 0.000 1.312 45 A HN 0.562 nan 8.150 nan 0.000 0.414 46 K N -0.359 119.922 120.400 -0.198 0.000 2.418 46 K HA 0.079 4.397 4.320 -0.004 0.000 0.195 46 K C -0.429 176.205 176.600 0.057 0.000 1.035 46 K CA 0.737 57.013 56.287 -0.018 0.000 1.003 46 K CB -0.167 32.381 32.500 0.081 0.000 0.793 46 K HN 0.699 nan 8.250 nan 0.000 0.494 47 Y N -0.894 119.443 120.300 0.061 0.000 2.488 47 Y HA 0.434 4.982 4.550 -0.004 0.000 0.325 47 Y C 0.056 176.008 175.900 0.088 0.000 1.204 47 Y CA -2.109 56.031 58.100 0.067 0.000 1.229 47 Y CB 0.333 38.829 38.460 0.059 0.000 1.274 47 Y HN -0.239 nan 8.280 nan 0.000 0.493 48 D N -0.064 120.497 120.400 0.268 0.000 2.358 48 D HA 0.183 4.821 4.640 -0.004 0.000 0.244 48 D C -1.327 175.152 176.300 0.299 0.000 1.163 48 D CA 0.230 54.363 54.000 0.222 0.000 0.945 48 D CB 0.597 41.539 40.800 0.237 0.000 1.152 48 D HN 0.836 nan 8.370 nan 0.000 0.451 49 H N 0.295 119.442 119.070 0.130 0.000 2.974 49 H HA 0.559 5.113 4.556 -0.004 0.000 0.366 49 H C -1.380 174.003 175.328 0.092 0.000 1.155 49 H CA -0.668 55.454 56.048 0.123 0.000 1.186 49 H CB 0.636 30.455 29.762 0.095 0.000 1.799 49 H HN 0.270 nan 8.280 nan 0.000 0.541 50 I N 3.405 123.588 120.570 -0.645 0.000 2.499 50 I HA 0.176 4.344 4.170 -0.004 0.000 0.288 50 I C -0.317 175.375 176.117 -0.708 0.000 1.048 50 I CA -1.048 59.938 61.300 -0.523 0.000 1.062 50 I CB 1.897 39.791 38.000 -0.176 0.000 1.238 50 I HN 0.591 nan 8.210 nan 0.000 0.426 51 E N 5.615 125.520 120.200 -0.493 0.000 2.328 51 E HA 0.072 4.420 4.350 -0.004 0.000 0.265 51 E C -1.472 175.061 176.600 -0.111 0.000 1.057 51 E CA 0.369 56.662 56.400 -0.178 0.000 0.916 51 E CB 1.025 30.706 29.700 -0.031 0.000 0.993 51 E HN 0.676 nan 8.360 nan 0.000 0.446 52 C N 5.363 124.633 119.300 -0.049 0.000 2.871 52 C HA 0.256 4.714 4.460 -0.004 0.000 0.378 52 C C -1.261 173.730 174.990 0.003 0.000 1.052 52 C CA -0.931 58.069 59.018 -0.029 0.000 1.250 52 C CB 1.418 29.139 27.740 -0.031 0.000 1.689 52 C HN 0.744 nan 8.230 nan 0.000 0.506 53 D N 3.238 123.641 120.400 0.006 0.000 2.359 53 D HA 0.237 4.874 4.640 -0.004 0.000 0.230 53 D C 1.309 177.652 176.300 0.072 0.000 1.118 53 D CA -0.157 53.858 54.000 0.027 0.000 0.844 53 D CB 1.722 42.531 40.800 0.015 0.000 1.059 53 D HN 0.672 nan 8.370 nan 0.000 0.493 54 V N 2.181 122.161 119.914 0.110 0.000 3.026 54 V HA -0.139 3.979 4.120 -0.004 0.000 0.265 54 V C 1.693 177.967 176.094 0.299 0.000 1.121 54 V CA 1.996 64.410 62.300 0.190 0.000 1.142 54 V CB -1.504 30.435 31.823 0.193 0.000 0.730 54 V HN 0.669 nan 8.190 nan 0.000 0.503 55 T N -2.614 112.079 114.554 0.232 0.000 3.100 55 T HA 0.076 4.423 4.350 -0.004 0.000 0.253 55 T C 0.865 175.704 174.700 0.232 0.000 1.118 55 T CA 0.484 62.765 62.100 0.302 0.000 1.058 55 T CB -0.589 68.388 68.868 0.181 0.000 0.953 55 T HN 0.502 nan 8.240 nan 0.000 0.515 56 N N 2.773 121.532 118.700 0.098 0.000 2.527 56 N HA 0.260 4.997 4.740 -0.004 0.000 0.236 56 N C -1.708 173.705 175.510 -0.161 0.000 0.999 56 N CA -2.571 50.454 53.050 -0.041 0.000 0.935 56 N CB 1.940 40.408 38.487 -0.032 0.000 1.132 56 N HN 0.052 nan 8.380 nan 0.000 0.511 57 P HA -0.097 nan 4.420 nan 0.000 0.218 57 P C 0.271 177.354 177.300 -0.361 0.000 1.149 57 P CA 1.057 63.836 63.100 -0.535 0.000 0.817 57 P CB 0.647 31.818 31.700 -0.882 0.000 0.785 58 D N -0.100 120.129 120.400 -0.284 0.000 2.123 58 D HA -0.144 4.494 4.640 -0.004 0.000 0.200 58 D C 2.227 178.384 176.300 -0.237 0.000 0.976 58 D CA 0.970 54.807 54.000 -0.272 0.000 0.831 58 D CB -0.510 40.186 40.800 -0.174 0.000 0.974 58 D HN 0.298 nan 8.370 nan 0.000 0.469 59 Q N 0.583 120.285 119.800 -0.164 0.000 2.119 59 Q HA -0.091 4.247 4.340 -0.004 0.000 0.201 59 Q C 2.134 178.065 176.000 -0.115 0.000 0.972 59 Q CA 0.774 56.505 55.803 -0.119 0.000 0.847 59 Q CB 0.235 28.927 28.738 -0.075 0.000 0.903 59 Q HN 0.026 nan 8.270 nan 0.000 0.433 60 V N 1.262 121.113 119.914 -0.105 0.000 2.295 60 V HA -0.284 3.834 4.120 -0.004 0.000 0.246 60 V C 2.370 178.390 176.094 -0.124 0.000 1.049 60 V CA 2.197 64.477 62.300 -0.034 0.000 1.024 60 V CB -0.620 31.273 31.823 0.115 0.000 0.648 60 V HN 0.399 nan 8.190 nan 0.000 0.447 61 K N 0.323 120.458 120.400 -0.441 0.000 2.009 61 K HA -0.216 4.101 4.320 -0.004 0.000 0.210 61 K C 2.200 178.646 176.600 -0.256 0.000 1.049 61 K CA 1.786 57.674 56.287 -0.666 0.000 0.929 61 K CB -0.415 31.320 32.500 -1.276 0.000 0.714 61 K HN 0.403 nan 8.250 nan 0.000 0.440 62 A N 0.635 123.328 122.820 -0.212 0.000 1.908 62 A HA -0.157 4.161 4.320 -0.004 0.000 0.218 62 A C 2.191 179.758 177.584 -0.028 0.000 1.181 62 A CA 2.186 54.162 52.037 -0.101 0.000 0.627 62 A CB -0.686 18.250 19.000 -0.106 0.000 0.818 62 A HN 0.416 nan 8.150 nan 0.000 0.445 63 S N -0.290 115.388 115.700 -0.036 0.000 2.368 63 S HA -0.087 4.381 4.470 -0.004 0.000 0.225 63 S C 1.808 176.443 174.600 0.059 0.000 1.030 63 S CA 1.453 59.661 58.200 0.013 0.000 0.999 63 S CB -0.447 62.743 63.200 -0.015 0.000 0.844 63 S HN 0.543 nan 8.310 nan 0.000 0.459 64 I N 1.659 122.252 120.570 0.038 0.000 2.252 64 I HA -0.170 3.997 4.170 -0.004 0.000 0.245 64 I C 1.977 178.094 176.117 0.000 0.000 1.102 64 I CA 1.039 62.368 61.300 0.049 0.000 1.385 64 I CB -0.376 37.700 38.000 0.126 0.000 1.064 64 I HN 0.156 nan 8.210 nan 0.000 0.414 65 D N -0.142 120.288 120.400 0.050 0.000 2.123 65 D HA -0.256 4.382 4.640 -0.004 0.000 0.196 65 D C 1.993 178.306 176.300 0.021 0.000 0.992 65 D CA 1.535 55.556 54.000 0.035 0.000 0.833 65 D CB -0.396 40.467 40.800 0.105 0.000 0.954 65 D HN 0.410 nan 8.370 nan 0.000 0.455 66 H N 0.431 119.489 119.070 -0.021 0.000 2.353 66 H HA -0.011 4.542 4.556 -0.004 0.000 0.300 66 H C 2.151 177.486 175.328 0.012 0.000 1.090 66 H CA 1.274 57.316 56.048 -0.010 0.000 1.327 66 H CB -0.366 29.387 29.762 -0.015 0.000 1.383 66 H HN 0.080 nan 8.280 nan 0.000 0.508 67 I N -0.678 119.883 120.570 -0.016 0.000 2.226 67 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 67 I C 2.066 178.175 176.117 -0.013 0.000 1.100 67 I CA 1.357 62.670 61.300 0.021 0.000 1.374 67 I CB -0.368 37.643 38.000 0.018 0.000 1.057 67 I HN 0.250 nan 8.210 nan 0.000 0.413 68 F N 1.743 121.514 119.950 -0.298 0.000 2.134 68 F HA -0.259 4.266 4.527 -0.003 0.000 0.299 68 F C 2.542 178.195 175.800 -0.244 0.000 1.097 68 F CA 1.801 59.573 58.000 -0.380 0.000 1.264 68 F CB -0.121 38.313 39.000 -0.943 0.000 1.001 68 F HN -0.151 nan 8.300 nan 0.000 0.479 69 K N 0.325 120.634 120.400 -0.152 0.000 2.057 69 K HA -0.240 4.078 4.320 -0.004 0.000 0.206 69 K C 2.202 178.630 176.600 -0.288 0.000 1.050 69 K CA 1.757 57.935 56.287 -0.182 0.000 0.935 69 K CB -0.307 32.142 32.500 -0.084 0.000 0.715 69 K HN 0.458 nan 8.250 nan 0.000 0.439 70 E N -0.910 119.070 120.200 -0.366 0.000 2.072 70 E HA -0.159 4.189 4.350 -0.004 0.000 0.190 70 E C 1.221 177.526 176.600 -0.492 0.000 0.982 70 E CA 1.038 57.161 56.400 -0.461 0.000 0.803 70 E CB 0.073 29.396 29.700 -0.629 0.000 0.755 70 E HN 0.421 nan 8.360 nan 0.000 0.453 71 Y N -1.342 118.785 120.300 -0.288 0.000 2.497 71 Y HA 0.273 4.821 4.550 -0.004 0.000 0.265 71 Y C 1.644 177.359 175.900 -0.307 0.000 1.111 71 Y CA 0.472 58.426 58.100 -0.242 0.000 1.288 71 Y CB 1.299 39.646 38.460 -0.187 0.000 1.082 71 Y HN 0.265 nan 8.280 nan 0.000 0.536 72 G N 0.380 108.952 108.800 -0.379 0.000 2.199 72 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.254 72 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.254 72 G C 0.225 174.707 174.900 -0.696 0.000 0.982 72 G CA 0.340 45.095 45.100 -0.575 0.000 0.632 72 G HN 0.671 nan 8.290 nan 0.000 0.529 73 S N -1.355 114.083 115.700 -0.436 0.000 2.615 73 S HA 0.743 5.211 4.470 -0.004 0.000 0.268 73 S C -1.266 173.372 174.600 0.063 0.000 1.146 73 S CA -0.550 57.608 58.200 -0.070 0.000 0.818 73 S CB 1.881 65.080 63.200 -0.002 0.000 1.111 73 S HN 1.004 nan 8.310 nan 0.000 0.465 74 I N 1.475 122.141 120.570 0.160 0.000 2.534 74 I HA 0.381 4.549 4.170 -0.004 0.000 0.286 74 I C 0.116 176.247 176.117 0.023 0.000 1.094 74 I CA -0.493 60.838 61.300 0.051 0.000 1.055 74 I CB 2.309 40.354 38.000 0.076 0.000 1.225 74 I HN 0.730 nan 8.210 nan 0.000 0.435 75 S N 3.376 119.052 115.700 -0.040 0.000 2.499 75 S HA 0.280 4.748 4.470 -0.004 0.000 0.225 75 S C 0.344 174.892 174.600 -0.086 0.000 1.050 75 S CA 0.191 58.364 58.200 -0.044 0.000 0.928 75 S CB 0.761 63.939 63.200 -0.037 0.000 0.803 75 S HN 0.374 nan 8.310 nan 0.000 0.506 76 V N 2.277 122.101 119.914 -0.149 0.000 2.760 76 V HA 0.595 4.713 4.120 -0.004 0.000 0.309 76 V C -1.372 174.578 176.094 -0.240 0.000 1.077 76 V CA -0.853 61.325 62.300 -0.203 0.000 0.910 76 V CB 1.961 33.604 31.823 -0.300 0.000 1.008 76 V HN 0.238 nan 8.190 nan 0.000 0.424 77 L N 5.555 126.653 121.223 -0.208 0.000 2.381 77 L HA 0.794 5.132 4.340 -0.004 0.000 0.274 77 L C -0.943 175.794 176.870 -0.222 0.000 0.988 77 L CA -0.145 54.571 54.840 -0.208 0.000 0.824 77 L CB 1.969 43.932 42.059 -0.160 0.000 1.263 77 L HN 0.433 nan 8.230 nan 0.000 0.410 78 V N 5.223 124.991 119.914 -0.243 0.000 2.334 78 V HA 0.469 4.587 4.120 -0.004 0.000 0.281 78 V C -0.210 175.725 176.094 -0.264 0.000 1.016 78 V CA -0.701 61.469 62.300 -0.216 0.000 0.832 78 V CB 1.141 32.867 31.823 -0.162 0.000 0.999 78 V HN 0.734 nan 8.190 nan 0.000 0.439 79 N N 3.896 122.352 118.700 -0.408 0.000 2.408 79 N HA 0.203 4.941 4.740 -0.004 0.000 0.257 79 N C 0.532 175.665 175.510 -0.627 0.000 1.064 79 N CA 0.116 52.724 53.050 -0.735 0.000 0.952 79 N CB 1.578 39.197 38.487 -1.447 0.000 1.093 79 N HN 0.807 nan 8.380 nan 0.000 0.490 80 N N 1.247 119.791 118.700 -0.259 0.000 2.249 80 N HA 0.073 4.811 4.740 -0.004 0.000 0.239 80 N C -0.273 175.339 175.510 0.168 0.000 1.185 80 N CA -0.231 52.828 53.050 0.016 0.000 0.825 80 N CB 0.290 38.777 38.487 -0.001 0.000 1.372 80 N HN 0.462 nan 8.380 nan 0.000 0.472 81 A N 0.319 123.230 122.820 0.152 0.000 2.580 81 A HA 0.489 4.807 4.320 -0.004 0.000 0.244 81 A C 0.631 178.342 177.584 0.213 0.000 1.045 81 A CA 0.986 53.126 52.037 0.172 0.000 0.761 81 A CB -0.725 18.363 19.000 0.147 0.000 0.962 81 A HN 0.469 nan 8.150 nan 0.000 0.512 82 G N 0.781 109.667 108.800 0.143 0.000 2.623 82 G HA2 0.630 4.588 3.960 -0.004 0.000 0.290 82 G HA3 0.630 4.588 3.960 -0.004 0.000 0.290 82 G C -0.814 174.140 174.900 0.090 0.000 1.437 82 G CA -0.104 45.055 45.100 0.098 0.000 0.798 82 G HN 1.557 nan 8.290 nan 0.000 0.488 83 I N -2.924 117.688 120.570 0.070 0.000 3.191 83 I HA 0.956 5.124 4.170 -0.004 0.000 0.313 83 I C -1.274 174.871 176.117 0.045 0.000 1.193 83 I CA -1.139 60.191 61.300 0.050 0.000 0.968 83 I CB 2.823 40.838 38.000 0.026 0.000 1.262 83 I HN 0.627 nan 8.210 nan 0.000 0.456 84 E N 1.675 121.833 120.200 -0.070 0.000 2.321 84 E HA 0.530 4.878 4.350 -0.004 0.000 0.281 84 E C -1.915 174.445 176.600 -0.399 0.000 0.910 84 E CA -0.408 55.837 56.400 -0.259 0.000 0.770 84 E CB 2.191 31.578 29.700 -0.522 0.000 1.225 84 E HN 0.785 nan 8.360 nan 0.000 0.417 85 S N 2.887 118.299 115.700 -0.480 0.000 2.599 85 S HA 0.657 5.125 4.470 -0.004 0.000 0.287 85 S C -1.644 172.582 174.600 -0.622 0.000 1.105 85 S CA -0.440 57.509 58.200 -0.420 0.000 0.899 85 S CB 0.671 63.787 63.200 -0.140 0.000 1.100 85 S HN 0.424 nan 8.310 nan 0.000 0.482 86 Y N 0.618 120.919 120.300 0.002 0.000 2.528 86 Y HA 0.797 5.345 4.550 -0.004 0.000 0.335 86 Y C 0.927 176.854 175.900 0.045 0.000 1.093 86 Y CA -0.048 58.059 58.100 0.013 0.000 1.134 86 Y CB 2.184 40.646 38.460 0.004 0.000 1.253 86 Y HN 1.071 nan 8.280 nan 0.000 0.478 87 G N 1.452 110.382 108.800 0.216 0.000 2.343 87 G HA2 0.254 4.212 3.960 -0.004 0.000 0.298 87 G HA3 0.254 4.212 3.960 -0.004 0.000 0.298 87 G C -1.961 173.033 174.900 0.158 0.000 1.644 87 G CA -1.382 43.816 45.100 0.163 0.000 0.958 87 G HN 0.466 nan 8.290 nan 0.000 0.702 88 K N 0.696 121.170 120.400 0.124 0.000 2.258 88 K HA 0.423 4.740 4.320 -0.004 0.000 0.264 88 K C 1.716 178.384 176.600 0.114 0.000 1.007 88 K CA -0.249 56.103 56.287 0.108 0.000 0.941 88 K CB 0.891 33.435 32.500 0.073 0.000 0.966 88 K HN 0.463 nan 8.250 nan 0.000 0.480 89 I N 2.000 122.629 120.570 0.099 0.000 2.502 89 I HA -0.256 3.911 4.170 -0.004 0.000 0.258 89 I C 0.836 176.949 176.117 -0.006 0.000 1.172 89 I CA 1.518 62.843 61.300 0.042 0.000 1.430 89 I CB 0.240 38.227 38.000 -0.023 0.000 1.086 89 I HN 0.657 nan 8.210 nan 0.000 0.440 90 E N 0.105 120.313 120.200 0.013 0.000 2.318 90 E HA -0.069 4.279 4.350 -0.004 0.000 0.193 90 E C 2.225 178.838 176.600 0.021 0.000 0.998 90 E CA 1.150 57.551 56.400 0.003 0.000 0.859 90 E CB 0.096 29.799 29.700 0.005 0.000 0.812 90 E HN 0.635 nan 8.360 nan 0.000 0.492 91 S N -0.111 115.617 115.700 0.046 0.000 2.460 91 S HA 0.100 4.568 4.470 -0.004 0.000 0.226 91 S C 1.284 175.925 174.600 0.069 0.000 1.057 91 S CA -0.244 57.988 58.200 0.054 0.000 0.948 91 S CB -0.043 63.195 63.200 0.062 0.000 0.822 91 S HN 0.112 nan 8.310 nan 0.000 0.512 92 M N 4.004 123.664 119.600 0.100 0.000 2.239 92 M HA 0.205 4.683 4.480 -0.004 0.000 0.348 92 M C 0.240 176.605 176.300 0.109 0.000 1.239 92 M CA -0.219 55.158 55.300 0.127 0.000 1.114 92 M CB 0.641 33.366 32.600 0.207 0.000 1.641 92 M HN 0.525 nan 8.290 nan 0.000 0.453 93 S N 5.015 120.773 115.700 0.098 0.000 2.584 93 S HA 0.099 4.567 4.470 -0.004 0.000 0.270 93 S C 0.969 175.634 174.600 0.108 0.000 1.346 93 S CA -0.566 57.681 58.200 0.077 0.000 1.018 93 S CB 0.799 64.038 63.200 0.065 0.000 0.899 93 S HN 0.928 nan 8.310 nan 0.000 0.542 94 M N 2.125 121.765 119.600 0.067 0.000 2.213 94 M HA -0.019 4.459 4.480 -0.004 0.000 0.263 94 M C 2.414 178.796 176.300 0.138 0.000 1.062 94 M CA 1.632 56.977 55.300 0.075 0.000 1.105 94 M CB -1.188 31.418 32.600 0.010 0.000 1.385 94 M HN 0.975 nan 8.290 nan 0.000 0.417 95 G N 0.086 108.945 108.800 0.099 0.000 2.418 95 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.217 95 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.217 95 G C 1.357 176.324 174.900 0.112 0.000 1.158 95 G CA 1.116 46.271 45.100 0.093 0.000 0.771 95 G HN 0.390 nan 8.290 nan 0.000 0.545 96 E N -0.322 119.950 120.200 0.119 0.000 2.107 96 E HA -0.095 4.252 4.350 -0.004 0.000 0.191 96 E C 1.979 178.656 176.600 0.127 0.000 0.982 96 E CA 0.774 57.235 56.400 0.101 0.000 0.809 96 E CB -0.487 29.265 29.700 0.088 0.000 0.756 96 E HN 0.560 nan 8.360 nan 0.000 0.459 97 W N 1.317 122.623 121.300 0.011 0.000 2.355 97 W HA -0.118 4.539 4.660 -0.005 0.000 0.309 97 W C 2.569 179.098 176.519 0.017 0.000 1.206 97 W CA 2.391 59.743 57.345 0.012 0.000 1.284 97 W CB -0.189 29.277 29.460 0.011 0.000 1.145 97 W HN 0.035 nan 8.180 nan 0.000 0.502 98 R N 0.510 121.226 120.500 0.360 0.000 2.096 98 R HA -0.188 4.150 4.340 -0.004 0.000 0.235 98 R C 2.433 178.788 176.300 0.092 0.000 1.127 98 R CA 1.802 58.047 56.100 0.241 0.000 0.968 98 R CB -0.528 29.885 30.300 0.189 0.000 0.861 98 R HN 0.146 nan 8.270 nan 0.000 0.440 99 R N 0.501 121.041 120.500 0.066 0.000 2.096 99 R HA -0.116 4.221 4.340 -0.004 0.000 0.235 99 R C 2.111 178.407 176.300 -0.007 0.000 1.127 99 R CA 1.745 57.864 56.100 0.032 0.000 0.968 99 R CB -0.290 30.030 30.300 0.034 0.000 0.861 99 R HN 0.296 nan 8.270 nan 0.000 0.440 100 I N 0.740 121.268 120.570 -0.070 0.000 2.226 100 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 100 I C 1.927 177.947 176.117 -0.161 0.000 1.100 100 I CA 0.771 61.989 61.300 -0.137 0.000 1.374 100 I CB -0.154 37.704 38.000 -0.237 0.000 1.057 100 I HN 0.211 nan 8.210 nan 0.000 0.413 101 I N 0.431 120.896 120.570 -0.175 0.000 2.315 101 I HA -0.252 3.916 4.170 -0.004 0.000 0.248 101 I C 2.110 178.284 176.117 0.095 0.000 1.117 101 I CA 1.524 62.762 61.300 -0.104 0.000 1.404 101 I CB -1.367 36.624 38.000 -0.015 0.000 1.071 101 I HN 0.243 nan 8.210 nan 0.000 0.419 102 D N 0.880 121.361 120.400 0.134 0.000 2.097 102 D HA -0.121 4.517 4.640 -0.004 0.000 0.195 102 D C 2.450 178.844 176.300 0.156 0.000 0.989 102 D CA 1.095 55.210 54.000 0.192 0.000 0.827 102 D CB -0.134 40.710 40.800 0.074 0.000 0.966 102 D HN 0.132 nan 8.370 nan 0.000 0.456 103 V N 1.345 121.302 119.914 0.072 0.000 2.283 103 V HA -0.177 3.941 4.120 -0.004 0.000 0.243 103 V C 1.911 178.003 176.094 -0.004 0.000 1.039 103 V CA 1.480 63.819 62.300 0.064 0.000 1.016 103 V CB -0.484 31.366 31.823 0.044 0.000 0.650 103 V HN 0.090 nan 8.190 nan 0.000 0.449 104 N N -0.195 118.433 118.700 -0.121 0.000 2.244 104 N HA -0.076 4.662 4.740 -0.004 0.000 0.183 104 N C 1.394 176.569 175.510 -0.559 0.000 1.016 104 N CA 1.174 54.023 53.050 -0.334 0.000 0.866 104 N CB -0.093 38.187 38.487 -0.345 0.000 0.980 104 N HN 0.438 nan 8.380 nan 0.000 0.430 105 L N -1.612 119.402 121.223 -0.349 0.000 2.541 105 L HA 0.353 4.690 4.340 -0.004 0.000 0.187 105 L C 1.432 178.118 176.870 -0.306 0.000 1.098 105 L CA 0.793 55.386 54.840 -0.412 0.000 0.846 105 L CB -0.684 41.108 42.059 -0.445 0.000 1.151 105 L HN -0.151 nan 8.230 nan 0.000 0.492 106 F N 0.832 120.664 119.950 -0.198 0.000 2.216 106 F HA -0.005 4.520 4.527 -0.004 0.000 0.300 106 F C 2.396 177.995 175.800 -0.336 0.000 1.085 106 F CA 1.572 59.381 58.000 -0.319 0.000 1.326 106 F CB -1.059 37.734 39.000 -0.345 0.000 1.027 106 F HN 0.243 nan 8.300 nan 0.000 0.497 107 G N -1.098 107.767 108.800 0.108 0.000 2.418 107 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.217 107 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.217 107 G C 1.416 176.487 174.900 0.286 0.000 1.158 107 G CA 0.744 45.991 45.100 0.245 0.000 0.771 107 G HN 0.266 nan 8.290 nan 0.000 0.545 108 Y N -0.611 119.676 120.300 -0.022 0.000 2.242 108 Y HA -0.030 4.518 4.550 -0.004 0.000 0.291 108 Y C 2.415 178.292 175.900 -0.038 0.000 1.137 108 Y CA 0.175 58.254 58.100 -0.035 0.000 1.181 108 Y CB -1.099 37.321 38.460 -0.067 0.000 0.989 108 Y HN 0.394 nan 8.280 nan 0.000 0.527 109 Y N -0.730 119.545 120.300 -0.041 0.000 2.145 109 Y HA -0.343 4.205 4.550 -0.003 0.000 0.286 109 Y C 2.042 177.914 175.900 -0.046 0.000 1.145 109 Y CA 1.730 59.748 58.100 -0.136 0.000 1.148 109 Y CB -0.727 37.546 38.460 -0.311 0.000 0.981 109 Y HN 0.006 nan 8.280 nan 0.000 0.507 110 Y N 0.235 120.465 120.300 -0.117 0.000 2.145 110 Y HA -0.155 4.393 4.550 -0.004 0.000 0.286 110 Y C 2.756 178.612 175.900 -0.073 0.000 1.145 110 Y CA 0.759 58.757 58.100 -0.170 0.000 1.148 110 Y CB -1.509 37.065 38.460 0.190 0.000 0.981 110 Y HN 0.277 nan 8.280 nan 0.000 0.507 111 A N -0.470 122.457 122.820 0.178 0.000 1.902 111 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 111 A C 2.486 180.060 177.584 -0.017 0.000 1.181 111 A CA 2.154 54.255 52.037 0.106 0.000 0.623 111 A CB -1.053 17.971 19.000 0.040 0.000 0.818 111 A HN 0.415 nan 8.150 nan 0.000 0.443 112 S N -0.512 115.128 115.700 -0.100 0.000 2.356 112 S HA -0.158 4.310 4.470 -0.004 0.000 0.223 112 S C 2.000 176.448 174.600 -0.253 0.000 1.032 112 S CA 1.556 59.660 58.200 -0.159 0.000 1.005 112 S CB -0.265 62.857 63.200 -0.129 0.000 0.867 112 S HN 0.696 nan 8.310 nan 0.000 0.449 113 K N 0.457 120.605 120.400 -0.419 0.000 2.063 113 K HA -0.088 4.230 4.320 -0.004 0.000 0.208 113 K C 1.491 177.737 176.600 -0.591 0.000 1.048 113 K CA 1.446 57.366 56.287 -0.612 0.000 0.928 113 K CB -0.234 31.645 32.500 -1.035 0.000 0.713 113 K HN 0.388 nan 8.250 nan 0.000 0.442 114 F N -0.118 119.762 119.950 -0.117 0.000 2.569 114 F HA 0.120 4.646 4.527 -0.003 0.000 0.295 114 F C 2.270 178.053 175.800 -0.029 0.000 1.115 114 F CA 0.329 58.285 58.000 -0.073 0.000 1.450 114 F CB 0.099 39.087 39.000 -0.021 0.000 1.107 114 F HN 0.104 nan 8.300 nan 0.000 0.563 115 A N 0.374 123.244 122.820 0.084 0.000 1.935 115 A HA 0.001 4.318 4.320 -0.004 0.000 0.214 115 A C 2.094 179.662 177.584 -0.026 0.000 1.178 115 A CA 0.717 52.809 52.037 0.091 0.000 0.640 115 A CB -0.809 18.203 19.000 0.020 0.000 0.825 115 A HN 0.324 nan 8.150 nan 0.000 0.447 116 I N 0.278 120.745 120.570 -0.172 0.000 2.145 116 I HA -0.232 3.936 4.170 -0.004 0.000 0.244 116 I C -0.589 175.367 176.117 -0.269 0.000 1.075 116 I CA 1.762 62.885 61.300 -0.295 0.000 1.332 116 I CB -1.031 36.655 38.000 -0.523 0.000 1.033 116 I HN 0.210 nan 8.210 nan 0.000 0.410 117 P HA -0.195 nan 4.420 nan 0.000 0.216 117 P C 1.284 178.366 177.300 -0.364 0.000 1.150 117 P CA 1.713 64.605 63.100 -0.347 0.000 0.843 117 P CB -0.101 31.320 31.700 -0.466 0.000 0.787 118 Y N -1.895 118.250 120.300 -0.259 0.000 2.243 118 Y HA -0.048 4.500 4.550 -0.003 0.000 0.293 118 Y C 2.512 178.338 175.900 -0.123 0.000 1.124 118 Y CA 0.649 58.533 58.100 -0.359 0.000 1.159 118 Y CB -0.760 37.437 38.460 -0.439 0.000 1.008 118 Y HN -0.171 nan 8.280 nan 0.000 0.527 119 M N 0.250 119.884 119.600 0.056 0.000 2.149 119 M HA -0.188 4.289 4.480 -0.004 0.000 0.261 119 M C 2.079 178.381 176.300 0.003 0.000 1.064 119 M CA 1.723 57.037 55.300 0.022 0.000 1.102 119 M CB -0.566 32.003 32.600 -0.051 0.000 1.369 119 M HN 0.405 nan 8.290 nan 0.000 0.408 120 I N -2.111 118.435 120.570 -0.040 0.000 3.083 120 I HA -0.137 4.031 4.170 -0.004 0.000 0.273 120 I C 1.632 177.761 176.117 0.020 0.000 1.297 120 I CA 1.030 62.321 61.300 -0.016 0.000 1.452 120 I CB -0.482 37.504 38.000 -0.023 0.000 1.078 120 I HN 0.185 nan 8.210 nan 0.000 0.484 121 R N 0.694 121.222 120.500 0.047 0.000 2.297 121 R HA 0.259 4.596 4.340 -0.004 0.000 0.197 121 R C 0.491 176.857 176.300 0.110 0.000 0.943 121 R CA -0.044 56.110 56.100 0.090 0.000 1.038 121 R CB 0.222 30.607 30.300 0.141 0.000 0.957 121 R HN 0.305 nan 8.270 nan 0.000 0.484 122 S N 0.088 115.843 115.700 0.092 0.000 2.718 122 S HA 0.415 4.883 4.470 -0.004 0.000 0.300 122 S C -0.261 174.365 174.600 0.044 0.000 1.117 122 S CA -0.823 57.421 58.200 0.073 0.000 1.002 122 S CB 1.406 64.648 63.200 0.071 0.000 1.092 122 S HN 0.042 nan 8.310 nan 0.000 0.542 123 R N 2.318 122.840 120.500 0.035 0.000 2.265 123 R HA 0.186 4.524 4.340 -0.004 0.000 0.314 123 R C -0.725 175.586 176.300 0.018 0.000 1.053 123 R CA -0.113 56.003 56.100 0.027 0.000 0.931 123 R CB -0.257 30.058 30.300 0.026 0.000 1.024 123 R HN 0.671 nan 8.270 nan 0.000 0.457 124 D N 1.808 122.217 120.400 0.016 0.000 2.740 124 D HA -0.134 4.504 4.640 -0.004 0.000 0.231 124 D C -1.992 174.303 176.300 -0.008 0.000 1.194 124 D CA 0.582 54.586 54.000 0.006 0.000 0.673 124 D CB -0.624 40.181 40.800 0.008 0.000 0.995 124 D HN 0.392 nan 8.370 nan 0.000 0.411 125 P HA 0.206 nan 4.420 nan 0.000 0.274 125 P C -0.195 177.075 177.300 -0.049 0.000 1.246 125 P CA -0.155 62.925 63.100 -0.032 0.000 0.795 125 P CB 1.257 32.938 31.700 -0.033 0.000 1.006 126 S N -0.009 115.650 115.700 -0.069 0.000 2.537 126 S HA 0.676 5.144 4.470 -0.004 0.000 0.270 126 S C -0.870 173.670 174.600 -0.099 0.000 1.142 126 S CA -0.848 57.305 58.200 -0.078 0.000 0.870 126 S CB 0.887 64.041 63.200 -0.078 0.000 1.112 126 S HN 0.300 nan 8.310 nan 0.000 0.466 127 I N 1.790 122.302 120.570 -0.097 0.000 2.509 127 I HA 0.579 4.747 4.170 -0.004 0.000 0.293 127 I C -1.133 174.925 176.117 -0.098 0.000 1.020 127 I CA -1.132 60.099 61.300 -0.114 0.000 1.088 127 I CB 2.200 40.129 38.000 -0.117 0.000 1.267 127 I HN 0.503 nan 8.210 nan 0.000 0.430 128 V N 5.406 125.255 119.914 -0.109 0.000 2.444 128 V HA 0.407 4.525 4.120 -0.004 0.000 0.294 128 V C -0.485 175.539 176.094 -0.118 0.000 1.022 128 V CA -0.797 61.455 62.300 -0.081 0.000 0.850 128 V CB 1.709 33.509 31.823 -0.037 0.000 0.992 128 V HN 0.620 nan 8.190 nan 0.000 0.426 129 N N 4.405 123.054 118.700 -0.084 0.000 2.400 129 N HA 0.492 5.230 4.740 -0.004 0.000 0.288 129 N C -0.724 174.803 175.510 0.028 0.000 1.024 129 N CA -0.597 52.408 53.050 -0.076 0.000 0.894 129 N CB 2.086 40.608 38.487 0.058 0.000 1.173 129 N HN 0.412 nan 8.380 nan 0.000 0.487 130 I N 1.240 121.856 120.570 0.077 0.000 2.322 130 I HA 0.126 4.293 4.170 -0.004 0.000 0.292 130 I C 1.369 177.562 176.117 0.127 0.000 1.060 130 I CA 0.237 61.591 61.300 0.090 0.000 1.309 130 I CB 0.246 38.296 38.000 0.083 0.000 1.415 130 I HN 0.435 nan 8.210 nan 0.000 0.492 131 S N 4.738 120.433 115.700 -0.008 0.000 4.041 131 S HA 0.581 5.049 4.470 -0.004 0.000 0.194 131 S C 0.258 174.780 174.600 -0.129 0.000 0.942 131 S CA -0.008 58.130 58.200 -0.104 0.000 1.642 131 S CB 0.958 64.066 63.200 -0.153 0.000 0.665 131 S HN 0.706 nan 8.310 nan 0.000 0.698 132 S N -1.431 114.161 115.700 -0.181 0.000 2.597 132 S HA 0.302 4.770 4.470 -0.004 0.000 0.274 132 S C 0.084 174.585 174.600 -0.164 0.000 1.132 132 S CA 0.019 58.149 58.200 -0.117 0.000 0.835 132 S CB 0.876 64.054 63.200 -0.038 0.000 1.092 132 S HN 0.688 nan 8.310 nan 0.000 0.457 133 V N 3.055 122.924 119.914 -0.075 0.000 2.867 133 V HA -0.061 4.056 4.120 -0.004 0.000 0.260 133 V C 1.797 177.941 176.094 0.084 0.000 1.099 133 V CA 2.241 64.562 62.300 0.034 0.000 1.122 133 V CB -0.576 31.311 31.823 0.107 0.000 0.708 133 V HN 0.841 nan 8.190 nan 0.000 0.490 134 Q N -0.396 119.434 119.800 0.050 0.000 2.515 134 Q HA 0.114 4.452 4.340 -0.004 0.000 0.214 134 Q C 1.962 177.954 176.000 -0.012 0.000 0.971 134 Q CA 0.667 56.520 55.803 0.084 0.000 0.952 134 Q CB -0.093 28.756 28.738 0.184 0.000 0.999 134 Q HN 0.738 nan 8.270 nan 0.000 0.524 135 A N -0.364 122.353 122.820 -0.171 0.000 2.167 135 A HA 0.013 4.331 4.320 -0.004 0.000 0.214 135 A C 1.809 179.141 177.584 -0.421 0.000 1.151 135 A CA 0.823 52.535 52.037 -0.543 0.000 0.735 135 A CB 0.348 19.146 19.000 -0.337 0.000 0.802 135 A HN 0.161 nan 8.150 nan 0.000 0.467 136 S N -1.135 114.549 115.700 -0.027 0.000 3.334 136 S HA 0.329 4.797 4.470 -0.004 0.000 0.224 136 S C 0.455 175.115 174.600 0.100 0.000 0.959 136 S CA 0.354 58.592 58.200 0.063 0.000 0.815 136 S CB -0.095 63.157 63.200 0.087 0.000 0.861 136 S HN 0.558 nan 8.310 nan 0.000 0.596 137 I N 2.088 122.714 120.570 0.094 0.000 2.377 137 I HA 0.686 4.854 4.170 -0.004 0.000 0.293 137 I C -0.550 175.620 176.117 0.088 0.000 0.987 137 I CA -1.012 60.333 61.300 0.074 0.000 1.185 137 I CB 1.095 39.116 38.000 0.035 0.000 1.341 137 I HN 0.302 nan 8.210 nan 0.000 0.455 138 I N 2.335 122.959 120.570 0.090 0.000 3.023 138 I HA 0.808 4.976 4.170 -0.004 0.000 0.312 138 I C 0.156 176.313 176.117 0.067 0.000 1.056 138 I CA -0.475 60.886 61.300 0.101 0.000 1.033 138 I CB 2.340 40.418 38.000 0.131 0.000 1.233 138 I HN 0.748 nan 8.210 nan 0.000 0.462 139 T N -0.027 114.572 114.554 0.075 0.000 2.952 139 T HA 0.436 4.784 4.350 -0.004 0.000 0.286 139 T C -0.336 174.407 174.700 0.072 0.000 1.024 139 T CA -0.862 61.267 62.100 0.048 0.000 1.029 139 T CB 1.638 70.516 68.868 0.016 0.000 1.094 139 T HN 0.809 nan 8.240 nan 0.000 0.515 140 K N 0.560 120.996 120.400 0.061 0.000 2.154 140 K HA 0.209 4.527 4.320 -0.004 0.000 0.264 140 K C 0.019 176.683 176.600 0.106 0.000 1.008 140 K CA -0.410 55.920 56.287 0.073 0.000 0.937 140 K CB 0.168 32.700 32.500 0.053 0.000 1.002 140 K HN 0.738 nan 8.250 nan 0.000 0.469 141 N N 0.421 119.191 118.700 0.117 0.000 2.735 141 N HA -0.222 4.515 4.740 -0.004 0.000 0.248 141 N C -1.013 174.621 175.510 0.207 0.000 1.083 141 N CA 1.148 54.291 53.050 0.154 0.000 0.703 141 N CB -1.307 37.269 38.487 0.148 0.000 1.005 141 N HN 0.588 nan 8.380 nan 0.000 0.550 142 A N -1.258 121.663 122.820 0.168 0.000 2.674 142 A HA 0.384 4.702 4.320 -0.004 0.000 0.286 142 A C 1.437 179.094 177.584 0.122 0.000 0.980 142 A CA 0.623 52.741 52.037 0.135 0.000 1.028 142 A CB 0.395 19.483 19.000 0.146 0.000 1.199 142 A HN 0.218 nan 8.150 nan 0.000 0.499 143 S N 0.939 116.731 115.700 0.154 0.000 2.389 143 S HA -0.271 4.197 4.470 -0.004 0.000 0.229 143 S C 2.229 176.860 174.600 0.052 0.000 1.048 143 S CA 2.615 60.947 58.200 0.221 0.000 1.117 143 S CB -0.329 63.151 63.200 0.465 0.000 1.020 143 S HN 1.251 nan 8.310 nan 0.000 0.430 144 A N -0.290 122.364 122.820 -0.277 0.000 1.902 144 A HA -0.049 4.268 4.320 -0.004 0.000 0.217 144 A C 2.090 179.388 177.584 -0.476 0.000 1.181 144 A CA 1.806 53.260 52.037 -0.972 0.000 0.623 144 A CB -1.259 16.962 19.000 -1.299 0.000 0.818 144 A HN 0.812 nan 8.150 nan 0.000 0.443 145 Y N 0.510 120.601 120.300 -0.348 0.000 2.114 145 Y HA -0.181 4.367 4.550 -0.003 0.000 0.284 145 Y C 2.375 178.179 175.900 -0.160 0.000 1.143 145 Y CA 2.068 60.020 58.100 -0.248 0.000 1.135 145 Y CB -0.372 37.964 38.460 -0.207 0.000 0.980 145 Y HN 0.058 nan 8.280 nan 0.000 0.499 146 V N -0.295 119.645 119.914 0.044 0.000 2.343 146 V HA -0.344 3.773 4.120 -0.004 0.000 0.247 146 V C 2.277 178.360 176.094 -0.018 0.000 1.051 146 V CA 2.464 64.793 62.300 0.049 0.000 1.036 146 V CB -1.109 30.783 31.823 0.116 0.000 0.654 146 V HN 0.509 nan 8.190 nan 0.000 0.451 147 T N 0.325 114.814 114.554 -0.108 0.000 2.708 147 T HA -0.194 4.154 4.350 -0.004 0.000 0.266 147 T C 2.125 176.728 174.700 -0.162 0.000 1.037 147 T CA 1.964 63.992 62.100 -0.120 0.000 1.146 147 T CB -0.381 68.436 68.868 -0.085 0.000 0.865 147 T HN 0.740 nan 8.240 nan 0.000 0.435 148 S N 1.452 116.974 115.700 -0.295 0.000 2.382 148 S HA -0.089 4.378 4.470 -0.004 0.000 0.228 148 S C 1.961 176.356 174.600 -0.342 0.000 1.027 148 S CA 0.724 58.719 58.200 -0.342 0.000 0.991 148 S CB -0.248 62.702 63.200 -0.417 0.000 0.823 148 S HN 0.230 nan 8.310 nan 0.000 0.469 149 K N 0.773 120.958 120.400 -0.358 0.000 2.155 149 K HA 0.045 4.362 4.320 -0.004 0.000 0.203 149 K C 1.954 178.434 176.600 -0.201 0.000 1.052 149 K CA 1.283 57.367 56.287 -0.338 0.000 0.948 149 K CB -0.710 31.536 32.500 -0.423 0.000 0.728 149 K HN 0.580 nan 8.250 nan 0.000 0.448 150 H N 0.705 119.663 119.070 -0.186 0.000 2.357 150 H HA 0.017 4.570 4.556 -0.004 0.000 0.301 150 H C 1.926 177.178 175.328 -0.127 0.000 1.082 150 H CA 1.649 57.628 56.048 -0.115 0.000 1.342 150 H CB -0.148 29.569 29.762 -0.076 0.000 1.389 150 H HN 0.234 nan 8.280 nan 0.000 0.511 151 A N 0.267 123.062 122.820 -0.043 0.000 1.908 151 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 151 A C 2.580 180.077 177.584 -0.145 0.000 1.181 151 A CA 1.726 53.694 52.037 -0.115 0.000 0.627 151 A CB -0.935 17.953 19.000 -0.186 0.000 0.818 151 A HN 0.261 nan 8.150 nan 0.000 0.445 152 V N 0.606 120.406 119.914 -0.190 0.000 2.392 152 V HA -0.263 3.854 4.120 -0.004 0.000 0.249 152 V C 2.419 178.466 176.094 -0.077 0.000 1.059 152 V CA 1.780 63.985 62.300 -0.158 0.000 1.051 152 V CB -0.646 31.043 31.823 -0.223 0.000 0.658 152 V HN 0.529 nan 8.190 nan 0.000 0.455 153 I N 0.954 121.469 120.570 -0.091 0.000 2.226 153 I HA -0.149 4.019 4.170 -0.004 0.000 0.245 153 I C 2.622 178.713 176.117 -0.042 0.000 1.100 153 I CA 1.978 63.240 61.300 -0.064 0.000 1.374 153 I CB -1.917 36.034 38.000 -0.081 0.000 1.057 153 I HN 0.383 nan 8.210 nan 0.000 0.413 154 G N 0.921 109.693 108.800 -0.046 0.000 2.418 154 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.217 154 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.217 154 G C 1.763 176.640 174.900 -0.039 0.000 1.158 154 G CA 0.576 45.652 45.100 -0.039 0.000 0.771 154 G HN 0.333 nan 8.290 nan 0.000 0.545 155 L N 0.970 122.164 121.223 -0.048 0.000 2.046 155 L HA 0.000 4.338 4.340 -0.004 0.000 0.208 155 L C 2.879 179.751 176.870 0.005 0.000 1.077 155 L CA 2.499 57.325 54.840 -0.025 0.000 0.747 155 L CB -0.890 41.153 42.059 -0.026 0.000 0.896 155 L HN 0.173 nan 8.230 nan 0.000 0.432 156 T N -0.337 114.218 114.554 0.002 0.000 2.708 156 T HA -0.201 4.147 4.350 -0.004 0.000 0.266 156 T C 1.874 176.574 174.700 -0.001 0.000 1.037 156 T CA 1.840 63.942 62.100 0.004 0.000 1.146 156 T CB -0.164 68.702 68.868 -0.003 0.000 0.865 156 T HN 0.357 nan 8.240 nan 0.000 0.435 157 K N 0.943 121.337 120.400 -0.009 0.000 2.057 157 K HA -0.033 4.285 4.320 -0.004 0.000 0.207 157 K C 2.798 179.393 176.600 -0.008 0.000 1.049 157 K CA 1.338 57.617 56.287 -0.013 0.000 0.931 157 K CB -0.192 32.297 32.500 -0.018 0.000 0.714 157 K HN 0.154 nan 8.250 nan 0.000 0.440 158 S N 1.354 117.052 115.700 -0.003 0.000 2.356 158 S HA -0.100 4.367 4.470 -0.004 0.000 0.223 158 S C 2.005 176.626 174.600 0.035 0.000 1.032 158 S CA 1.112 59.313 58.200 0.002 0.000 1.005 158 S CB -0.221 62.980 63.200 0.001 0.000 0.867 158 S HN 0.200 nan 8.310 nan 0.000 0.449 159 I N 1.653 122.266 120.570 0.071 0.000 2.226 159 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 159 I C 2.686 178.895 176.117 0.153 0.000 1.100 159 I CA 1.050 62.448 61.300 0.164 0.000 1.374 159 I CB -0.508 37.549 38.000 0.096 0.000 1.057 159 I HN 0.263 nan 8.210 nan 0.000 0.413 160 A N 0.715 123.570 122.820 0.058 0.000 1.883 160 A HA -0.232 4.085 4.320 -0.004 0.000 0.217 160 A C 2.248 179.836 177.584 0.007 0.000 1.186 160 A CA 1.693 53.745 52.037 0.026 0.000 0.624 160 A CB -0.811 18.180 19.000 -0.014 0.000 0.822 160 A HN 0.382 nan 8.150 nan 0.000 0.444 161 L N -0.197 121.016 121.223 -0.017 0.000 2.109 161 L HA -0.084 4.254 4.340 -0.004 0.000 0.207 161 L C 1.448 178.264 176.870 -0.091 0.000 1.086 161 L CA 2.342 57.152 54.840 -0.049 0.000 0.760 161 L CB -0.633 41.396 42.059 -0.051 0.000 0.910 161 L HN 0.298 nan 8.230 nan 0.000 0.437 162 D N -1.419 118.905 120.400 -0.127 0.000 2.178 162 D HA -0.163 4.475 4.640 -0.004 0.000 0.202 162 D C 1.358 177.303 176.300 -0.592 0.000 0.974 162 D CA 1.529 55.317 54.000 -0.353 0.000 0.841 162 D CB -0.038 40.502 40.800 -0.434 0.000 0.953 162 D HN 0.480 nan 8.370 nan 0.000 0.478 163 Y N -0.026 120.252 120.300 -0.037 0.000 2.481 163 Y HA 0.459 5.007 4.550 -0.002 0.000 0.247 163 Y C 0.847 176.727 175.900 -0.033 0.000 1.151 163 Y CA -0.508 57.570 58.100 -0.036 0.000 1.238 163 Y CB 0.209 38.645 38.460 -0.041 0.000 1.179 163 Y HN -0.186 nan 8.280 nan 0.000 0.524 164 A N 2.183 125.026 122.820 0.038 0.000 2.445 164 A HA 0.194 4.512 4.320 -0.004 0.000 0.242 164 A C -1.169 176.421 177.584 0.009 0.000 1.075 164 A CA -0.775 51.272 52.037 0.016 0.000 0.777 164 A CB -0.110 18.877 19.000 -0.022 0.000 1.013 164 A HN 0.220 nan 8.150 nan 0.000 0.493 165 P HA 0.131 nan 4.420 nan 0.000 0.261 165 P C 0.941 178.263 177.300 0.038 0.000 1.268 165 P CA 0.170 63.287 63.100 0.029 0.000 0.833 165 P CB 0.205 31.928 31.700 0.040 0.000 1.231 166 L N -0.723 120.530 121.223 0.050 0.000 2.056 166 L HA 0.056 4.394 4.340 -0.004 0.000 0.207 166 L C 1.471 178.364 176.870 0.039 0.000 1.078 166 L CA 1.052 55.922 54.840 0.049 0.000 0.749 166 L CB -0.348 41.750 42.059 0.065 0.000 0.901 166 L HN 0.054 nan 8.230 nan 0.000 0.433 167 L N -0.493 120.762 121.223 0.053 0.000 2.386 167 L HA 0.466 4.803 4.340 -0.004 0.000 0.271 167 L C -0.579 176.301 176.870 0.016 0.000 0.993 167 L CA -0.541 54.310 54.840 0.018 0.000 0.819 167 L CB 1.869 43.920 42.059 -0.014 0.000 1.294 167 L HN -0.026 nan 8.230 nan 0.000 0.414 168 R N 3.084 123.573 120.500 -0.019 0.000 2.668 168 R HA 0.649 4.987 4.340 -0.004 0.000 0.279 168 R C -1.463 174.812 176.300 -0.042 0.000 0.976 168 R CA -0.621 55.459 56.100 -0.032 0.000 0.978 168 R CB 1.891 32.158 30.300 -0.055 0.000 1.133 168 R HN 0.662 nan 8.270 nan 0.000 0.484 169 C N 2.537 121.814 119.300 -0.038 0.000 2.551 169 C HA 0.545 5.003 4.460 -0.004 0.000 0.332 169 C C -1.392 173.575 174.990 -0.039 0.000 1.139 169 C CA -0.497 58.497 59.018 -0.040 0.000 1.328 169 C CB 0.454 28.182 27.740 -0.020 0.000 1.903 169 C HN 0.863 nan 8.230 nan 0.000 0.459 170 N N 2.445 121.119 118.700 -0.043 0.000 2.571 170 N HA 0.815 5.552 4.740 -0.004 0.000 0.273 170 N C -1.030 174.463 175.510 -0.028 0.000 1.340 170 N CA -0.384 52.647 53.050 -0.032 0.000 0.789 170 N CB 2.278 40.746 38.487 -0.032 0.000 1.514 170 N HN 0.892 nan 8.380 nan 0.000 0.499 171 A N 0.235 123.041 122.820 -0.023 0.000 2.384 171 A HA 0.758 5.076 4.320 -0.004 0.000 0.312 171 A C -0.933 176.622 177.584 -0.048 0.000 1.113 171 A CA -0.526 51.492 52.037 -0.032 0.000 0.779 171 A CB 1.273 20.248 19.000 -0.041 0.000 1.307 171 A HN 0.294 nan 8.150 nan 0.000 0.436 172 V N -0.120 119.756 119.914 -0.063 0.000 2.495 172 V HA 0.355 4.473 4.120 -0.004 0.000 0.298 172 V C -0.684 175.306 176.094 -0.173 0.000 1.031 172 V CA -0.453 61.795 62.300 -0.087 0.000 0.871 172 V CB 1.427 33.228 31.823 -0.035 0.000 0.988 172 V HN 0.933 nan 8.190 nan 0.000 0.432 173 c N 7.190 125.595 118.600 -0.324 0.000 2.439 173 c HA 0.425 4.993 4.570 -0.004 0.000 0.298 173 c C -2.239 171.666 174.090 -0.309 0.000 1.094 173 c CA -1.254 54.776 56.329 -0.498 0.000 1.609 173 c CB 0.076 41.803 42.510 -1.306 0.000 1.723 173 c HN 0.635 nan 8.230 nan 0.000 0.423 174 P HA 0.400 nan 4.420 nan 0.000 0.282 174 P C -0.160 177.150 177.300 0.016 0.000 1.249 174 P CA 0.221 63.302 63.100 -0.032 0.000 0.806 174 P CB 1.573 33.271 31.700 -0.003 0.000 0.984 175 A N 2.823 125.693 122.820 0.084 0.000 3.453 175 A HA 0.429 4.746 4.320 -0.004 0.000 0.159 175 A C 0.132 177.798 177.584 0.138 0.000 1.974 175 A CA 0.083 52.208 52.037 0.147 0.000 1.121 175 A CB -1.139 18.032 19.000 0.286 0.000 1.879 175 A HN 0.500 nan 8.150 nan 0.000 0.752 176 T N 1.834 116.540 114.554 0.253 0.000 2.779 176 T HA 0.477 4.825 4.350 -0.004 0.000 0.296 176 T C -0.283 174.413 174.700 -0.006 0.000 0.938 176 T CA 0.329 62.469 62.100 0.067 0.000 1.119 176 T CB -0.141 68.776 68.868 0.081 0.000 0.891 176 T HN 0.288 nan 8.240 nan 0.000 0.526 177 I N 2.442 123.017 120.570 0.009 0.000 2.646 177 I HA 0.282 4.450 4.170 -0.004 0.000 0.299 177 I C 0.283 176.416 176.117 0.027 0.000 1.036 177 I CA -1.218 60.087 61.300 0.007 0.000 1.074 177 I CB 1.822 39.833 38.000 0.019 0.000 1.258 177 I HN 0.516 nan 8.210 nan 0.000 0.430 178 D N 4.721 125.134 120.400 0.022 0.000 2.367 178 D HA 0.205 4.843 4.640 -0.004 0.000 0.255 178 D C -0.160 176.163 176.300 0.039 0.000 1.300 178 D CA 0.378 54.400 54.000 0.036 0.000 0.959 178 D CB 0.269 41.081 40.800 0.020 0.000 1.064 178 D HN 0.723 nan 8.370 nan 0.000 0.509 179 T N 0.492 115.077 114.554 0.051 0.000 2.865 179 T HA 0.472 4.820 4.350 -0.004 0.000 0.294 179 T C -2.163 172.570 174.700 0.054 0.000 1.119 179 T CA -1.584 60.545 62.100 0.048 0.000 1.007 179 T CB 1.869 70.766 68.868 0.048 0.000 1.225 179 T HN -0.171 nan 8.240 nan 0.000 0.515 180 P HA 0.009 nan 4.420 nan 0.000 0.216 180 P C 1.784 179.117 177.300 0.056 0.000 1.150 180 P CA 0.473 63.599 63.100 0.044 0.000 0.837 180 P CB 0.042 31.761 31.700 0.031 0.000 0.786 181 L N -0.825 120.432 121.223 0.057 0.000 2.046 181 L HA -0.158 4.180 4.340 -0.004 0.000 0.208 181 L C 2.031 178.949 176.870 0.079 0.000 1.077 181 L CA 1.642 56.518 54.840 0.060 0.000 0.747 181 L CB -0.575 41.512 42.059 0.047 0.000 0.896 181 L HN -0.149 nan 8.230 nan 0.000 0.432 182 V N -0.030 119.934 119.914 0.084 0.000 2.379 182 V HA -0.190 3.927 4.120 -0.004 0.000 0.245 182 V C 2.735 178.959 176.094 0.217 0.000 1.044 182 V CA 1.420 63.799 62.300 0.131 0.000 1.036 182 V CB -0.688 31.206 31.823 0.117 0.000 0.664 182 V HN 0.442 nan 8.190 nan 0.000 0.453 183 R N 0.169 120.757 120.500 0.146 0.000 2.096 183 R HA -0.127 4.211 4.340 -0.004 0.000 0.235 183 R C 2.298 178.663 176.300 0.108 0.000 1.127 183 R CA 1.003 57.172 56.100 0.116 0.000 0.968 183 R CB -0.535 29.804 30.300 0.066 0.000 0.861 183 R HN 0.330 nan 8.270 nan 0.000 0.440 184 K N 1.007 121.468 120.400 0.103 0.000 2.097 184 K HA 0.003 4.321 4.320 -0.004 0.000 0.205 184 K C 1.853 178.531 176.600 0.129 0.000 1.050 184 K CA 1.308 57.652 56.287 0.094 0.000 0.938 184 K CB -0.111 32.438 32.500 0.083 0.000 0.718 184 K HN 0.102 nan 8.250 nan 0.000 0.442 185 A N 0.924 123.851 122.820 0.178 0.000 1.933 185 A HA -0.091 4.227 4.320 -0.004 0.000 0.218 185 A C 2.356 180.095 177.584 0.258 0.000 1.175 185 A CA 2.062 54.225 52.037 0.211 0.000 0.628 185 A CB -0.593 18.528 19.000 0.202 0.000 0.814 185 A HN 0.382 nan 8.150 nan 0.000 0.444 186 A N -0.352 122.651 122.820 0.306 0.000 1.873 186 A HA -0.146 4.172 4.320 -0.004 0.000 0.215 186 A C 2.008 179.596 177.584 0.006 0.000 1.186 186 A CA 1.766 53.856 52.037 0.089 0.000 0.616 186 A CB -0.565 18.382 19.000 -0.089 0.000 0.823 186 A HN 0.651 nan 8.150 nan 0.000 0.442 187 E N -0.007 120.211 120.200 0.030 0.000 2.118 187 E HA -0.166 4.182 4.350 -0.004 0.000 0.195 187 E C 1.732 178.340 176.600 0.014 0.000 0.992 187 E CA 1.071 57.477 56.400 0.010 0.000 0.804 187 E CB -0.273 29.440 29.700 0.022 0.000 0.741 187 E HN 0.607 nan 8.360 nan 0.000 0.458 188 L N 0.324 121.567 121.223 0.035 0.000 2.450 188 L HA -0.145 4.192 4.340 -0.004 0.000 0.224 188 L C 2.223 179.090 176.870 -0.005 0.000 1.149 188 L CA 0.992 55.846 54.840 0.023 0.000 0.816 188 L CB -0.169 41.911 42.059 0.035 0.000 0.932 188 L HN 0.246 nan 8.230 nan 0.000 0.449 189 E N -0.932 119.262 120.200 -0.010 0.000 2.256 189 E HA -0.051 4.296 4.350 -0.004 0.000 0.198 189 E C 1.743 178.319 176.600 -0.041 0.000 0.908 189 E CA 0.800 57.185 56.400 -0.026 0.000 0.915 189 E CB 0.615 30.306 29.700 -0.015 0.000 0.890 189 E HN 0.343 nan 8.360 nan 0.000 0.484 190 V N -3.023 116.857 119.914 -0.056 0.000 3.605 190 V HA 0.512 4.629 4.120 -0.004 0.000 0.284 190 V C 0.603 176.671 176.094 -0.044 0.000 1.386 190 V CA 0.431 62.694 62.300 -0.063 0.000 1.053 190 V CB 0.284 32.046 31.823 -0.102 0.000 0.857 190 V HN 0.271 nan 8.190 nan 0.000 0.436 191 G N 1.355 110.137 108.800 -0.030 0.000 2.610 191 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.304 191 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.304 191 G C 0.430 175.319 174.900 -0.019 0.000 1.309 191 G CA 0.318 45.407 45.100 -0.019 0.000 0.906 191 G HN 1.427 nan 8.290 nan 0.000 0.521 192 S N -0.787 114.905 115.700 -0.013 0.000 2.562 192 S HA 0.168 4.636 4.470 -0.004 0.000 0.221 192 S C 0.669 175.258 174.600 -0.017 0.000 0.975 192 S CA 1.228 59.421 58.200 -0.012 0.000 0.918 192 S CB 0.227 63.424 63.200 -0.005 0.000 0.772 192 S HN 0.869 nan 8.310 nan 0.000 0.531 193 D N 4.194 124.580 120.400 -0.022 0.000 2.368 193 D HA 0.092 4.730 4.640 -0.004 0.000 0.268 193 D C -1.099 175.183 176.300 -0.030 0.000 1.298 193 D CA -1.706 52.279 54.000 -0.024 0.000 0.938 193 D CB 1.300 42.084 40.800 -0.027 0.000 1.101 193 D HN 0.141 nan 8.370 nan 0.000 0.509 194 P HA -0.222 nan 4.420 nan 0.000 0.218 194 P C 1.654 178.934 177.300 -0.034 0.000 1.146 194 P CA 0.978 64.062 63.100 -0.026 0.000 0.813 194 P CB 0.150 31.839 31.700 -0.018 0.000 0.778 195 M N -0.557 119.023 119.600 -0.033 0.000 2.156 195 M HA -0.072 4.406 4.480 -0.004 0.000 0.264 195 M C 2.259 178.529 176.300 -0.050 0.000 1.067 195 M CA 1.563 56.842 55.300 -0.035 0.000 1.131 195 M CB -0.093 32.491 32.600 -0.027 0.000 1.368 195 M HN -0.208 nan 8.290 nan 0.000 0.416 196 R N 0.027 120.495 120.500 -0.054 0.000 2.153 196 R HA 0.057 4.394 4.340 -0.004 0.000 0.218 196 R C 2.023 178.260 176.300 -0.105 0.000 1.072 196 R CA 1.031 57.087 56.100 -0.072 0.000 0.990 196 R CB -0.211 30.052 30.300 -0.062 0.000 0.889 196 R HN 0.448 nan 8.270 nan 0.000 0.452 197 I N 0.744 121.259 120.570 -0.093 0.000 2.353 197 I HA -0.197 3.971 4.170 -0.004 0.000 0.248 197 I C 2.671 178.706 176.117 -0.137 0.000 1.119 197 I CA 0.947 62.177 61.300 -0.116 0.000 1.417 197 I CB -0.186 37.773 38.000 -0.069 0.000 1.078 197 I HN 0.164 nan 8.210 nan 0.000 0.421 198 E N 1.711 121.852 120.200 -0.098 0.000 2.150 198 E HA -0.267 4.081 4.350 -0.004 0.000 0.193 198 E C 2.047 178.573 176.600 -0.122 0.000 0.985 198 E CA 1.272 57.617 56.400 -0.092 0.000 0.814 198 E CB 0.076 29.741 29.700 -0.058 0.000 0.752 198 E HN 0.398 nan 8.360 nan 0.000 0.466 199 K N 0.592 120.917 120.400 -0.125 0.000 2.025 199 K HA -0.178 4.140 4.320 -0.004 0.000 0.207 199 K C 2.229 178.699 176.600 -0.217 0.000 1.049 199 K CA 1.509 57.719 56.287 -0.128 0.000 0.933 199 K CB -0.017 32.424 32.500 -0.098 0.000 0.714 199 K HN -0.167 nan 8.250 nan 0.000 0.438 200 K N 1.125 121.333 120.400 -0.319 0.000 2.057 200 K HA -0.029 4.288 4.320 -0.004 0.000 0.207 200 K C 1.800 177.914 176.600 -0.810 0.000 1.049 200 K CA 1.340 57.275 56.287 -0.587 0.000 0.931 200 K CB -0.161 31.941 32.500 -0.663 0.000 0.714 200 K HN 0.207 nan 8.250 nan 0.000 0.440 201 I N -0.059 120.196 120.570 -0.524 0.000 2.315 201 I HA -0.243 3.925 4.170 -0.004 0.000 0.248 201 I C 2.304 178.319 176.117 -0.170 0.000 1.117 201 I CA 1.223 62.358 61.300 -0.275 0.000 1.404 201 I CB -0.337 37.604 38.000 -0.098 0.000 1.071 201 I HN 0.227 nan 8.210 nan 0.000 0.419 202 S N 0.343 115.916 115.700 -0.211 0.000 2.383 202 S HA -0.251 4.217 4.470 -0.004 0.000 0.227 202 S C 2.015 176.435 174.600 -0.300 0.000 1.026 202 S CA 1.690 59.728 58.200 -0.270 0.000 0.981 202 S CB -0.220 62.879 63.200 -0.169 0.000 0.818 202 S HN 0.470 nan 8.310 nan 0.000 0.472 203 E N -0.552 119.553 120.200 -0.158 0.000 2.051 203 E HA -0.174 4.173 4.350 -0.004 0.000 0.192 203 E C 1.739 178.412 176.600 0.121 0.000 0.991 203 E CA 1.488 57.878 56.400 -0.016 0.000 0.799 203 E CB -0.246 29.379 29.700 -0.125 0.000 0.748 203 E HN 0.659 nan 8.360 nan 0.000 0.449 204 W N 0.397 121.706 121.300 0.016 0.000 2.358 204 W HA -0.002 4.656 4.660 -0.003 0.000 0.303 204 W C 2.430 179.028 176.519 0.132 0.000 1.208 204 W CA 1.193 58.587 57.345 0.082 0.000 1.274 204 W CB -1.369 28.133 29.460 0.070 0.000 1.138 204 W HN 0.271 nan 8.180 nan 0.000 0.515 205 G N -0.538 108.362 108.800 0.167 0.000 2.442 205 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.219 205 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.219 205 G C 1.286 176.235 174.900 0.082 0.000 1.141 205 G CA 1.231 46.323 45.100 -0.014 0.000 0.763 205 G HN 0.278 nan 8.290 nan 0.000 0.554 206 H N 0.530 119.700 119.070 0.165 0.000 2.546 206 H HA 0.075 4.629 4.556 -0.004 0.000 0.277 206 H C 2.200 177.618 175.328 0.151 0.000 1.004 206 H CA 0.901 57.026 56.048 0.128 0.000 1.231 206 H CB 0.265 30.075 29.762 0.080 0.000 1.382 206 H HN 0.369 nan 8.280 nan 0.000 0.580 207 E N 0.569 120.955 120.200 0.310 0.000 2.299 207 E HA -0.037 4.311 4.350 -0.004 0.000 0.193 207 E C 0.060 176.741 176.600 0.136 0.000 0.998 207 E CA 0.264 56.783 56.400 0.199 0.000 0.851 207 E CB 0.003 29.804 29.700 0.169 0.000 0.795 207 E HN 0.558 nan 8.360 nan 0.000 0.492 208 H N 0.347 119.478 119.070 0.101 0.000 2.610 208 H HA 0.089 4.643 4.556 -0.004 0.000 0.336 208 H C -1.518 173.856 175.328 0.076 0.000 1.087 208 H CA -1.800 54.294 56.048 0.076 0.000 1.405 208 H CB 0.757 30.559 29.762 0.066 0.000 1.460 208 H HN -0.169 nan 8.280 nan 0.000 0.538 209 P HA -0.184 nan 4.420 nan 0.000 0.218 209 P C 1.237 178.607 177.300 0.118 0.000 1.148 209 P CA 1.271 64.438 63.100 0.112 0.000 0.822 209 P CB 0.246 31.991 31.700 0.075 0.000 0.784 210 M N -1.560 118.119 119.600 0.132 0.000 2.632 210 M HA -0.049 4.429 4.480 -0.004 0.000 0.256 210 M C 0.480 176.836 176.300 0.093 0.000 1.080 210 M CA 1.189 56.545 55.300 0.093 0.000 1.084 210 M CB -1.196 31.448 32.600 0.073 0.000 1.439 210 M HN 0.038 nan 8.290 nan 0.000 0.509 211 Q N 0.244 120.126 119.800 0.138 0.000 2.481 211 Q HA -0.205 4.133 4.340 -0.004 0.000 0.258 211 Q C -0.143 175.899 176.000 0.069 0.000 0.961 211 Q CA 1.182 57.089 55.803 0.173 0.000 1.121 211 Q CB -1.877 26.974 28.738 0.188 0.000 1.503 211 Q HN 0.824 nan 8.270 nan 0.000 0.544 212 R N -1.380 119.112 120.500 -0.014 0.000 2.716 212 R HA 0.746 5.083 4.340 -0.004 0.000 0.271 212 R C 0.037 176.212 176.300 -0.209 0.000 1.028 212 R CA -0.826 55.214 56.100 -0.100 0.000 0.883 212 R CB 0.911 31.177 30.300 -0.057 0.000 1.250 212 R HN 0.084 nan 8.270 nan 0.000 0.465 213 I N -0.629 119.815 120.570 -0.210 0.000 2.834 213 I HA 0.647 4.814 4.170 -0.004 0.000 0.305 213 I C 0.502 176.518 176.117 -0.169 0.000 1.008 213 I CA -0.697 60.425 61.300 -0.296 0.000 1.273 213 I CB 1.074 38.993 38.000 -0.135 0.000 1.432 213 I HN 0.725 nan 8.210 nan 0.000 0.557 214 G N 2.275 110.990 108.800 -0.142 0.000 2.562 214 G HA2 0.385 4.342 3.960 -0.004 0.000 0.275 214 G HA3 0.385 4.342 3.960 -0.004 0.000 0.275 214 G C -0.702 174.181 174.900 -0.028 0.000 1.196 214 G CA -0.857 44.208 45.100 -0.059 0.000 0.908 214 G HN 0.723 nan 8.290 nan 0.000 0.524 215 K N 1.151 121.544 120.400 -0.012 0.000 2.156 215 K HA 0.272 4.590 4.320 -0.004 0.000 0.254 215 K C -1.809 174.796 176.600 0.007 0.000 0.950 215 K CA -1.674 54.612 56.287 -0.001 0.000 0.849 215 K CB 2.577 35.077 32.500 -0.000 0.000 1.100 215 K HN 0.069 nan 8.250 nan 0.000 0.434 216 P HA -0.211 nan 4.420 nan 0.000 0.216 216 P C 0.550 177.859 177.300 0.015 0.000 1.150 216 P CA 1.430 64.541 63.100 0.019 0.000 0.843 216 P CB 0.282 31.997 31.700 0.026 0.000 0.787 217 Q N -0.373 119.435 119.800 0.012 0.000 2.226 217 Q HA -0.153 4.184 4.340 -0.004 0.000 0.204 217 Q C 1.915 177.919 176.000 0.007 0.000 0.975 217 Q CA 1.270 57.078 55.803 0.008 0.000 0.866 217 Q CB -0.809 27.933 28.738 0.007 0.000 0.915 217 Q HN 0.446 nan 8.270 nan 0.000 0.440 218 E N -0.153 120.051 120.200 0.008 0.000 2.107 218 E HA -0.103 4.245 4.350 -0.004 0.000 0.191 218 E C 1.857 178.464 176.600 0.012 0.000 0.982 218 E CA 1.102 57.507 56.400 0.009 0.000 0.809 218 E CB 0.090 29.794 29.700 0.007 0.000 0.756 218 E HN 0.156 nan 8.360 nan 0.000 0.459 219 V N 1.383 121.304 119.914 0.012 0.000 2.379 219 V HA -0.206 3.912 4.120 -0.004 0.000 0.245 219 V C 2.336 178.437 176.094 0.012 0.000 1.044 219 V CA 1.688 63.996 62.300 0.013 0.000 1.036 219 V CB -0.596 31.236 31.823 0.016 0.000 0.664 219 V HN 0.288 nan 8.190 nan 0.000 0.453 220 A N -0.353 122.471 122.820 0.006 0.000 1.978 220 A HA -0.211 4.107 4.320 -0.004 0.000 0.220 220 A C 2.481 180.044 177.584 -0.035 0.000 1.170 220 A CA 2.202 54.230 52.037 -0.015 0.000 0.636 220 A CB -0.637 18.349 19.000 -0.023 0.000 0.810 220 A HN 0.498 nan 8.150 nan 0.000 0.448 221 S N -0.317 115.385 115.700 0.004 0.000 2.382 221 S HA -0.035 4.432 4.470 -0.004 0.000 0.228 221 S C 2.278 176.918 174.600 0.067 0.000 1.027 221 S CA 1.152 59.384 58.200 0.053 0.000 0.991 221 S CB -0.387 62.849 63.200 0.060 0.000 0.823 221 S HN 0.802 nan 8.310 nan 0.000 0.469 222 A N 0.935 123.781 122.820 0.044 0.000 1.930 222 A HA -0.005 4.312 4.320 -0.004 0.000 0.217 222 A C 2.301 179.926 177.584 0.069 0.000 1.175 222 A CA 1.246 53.327 52.037 0.073 0.000 0.627 222 A CB -0.745 18.283 19.000 0.048 0.000 0.815 222 A HN 0.343 nan 8.150 nan 0.000 0.443 223 V N -0.092 119.834 119.914 0.021 0.000 2.295 223 V HA -0.237 3.881 4.120 -0.004 0.000 0.246 223 V C 3.057 179.129 176.094 -0.036 0.000 1.049 223 V CA 1.906 64.223 62.300 0.027 0.000 1.024 223 V CB -1.234 30.637 31.823 0.080 0.000 0.648 223 V HN 0.601 nan 8.190 nan 0.000 0.447 224 A N -0.380 122.315 122.820 -0.209 0.000 1.902 224 A HA -0.247 4.070 4.320 -0.004 0.000 0.217 224 A C 2.141 179.328 177.584 -0.663 0.000 1.181 224 A CA 2.077 53.845 52.037 -0.449 0.000 0.623 224 A CB -0.742 18.022 19.000 -0.393 0.000 0.818 224 A HN 0.567 nan 8.150 nan 0.000 0.443 225 F N 0.585 120.050 119.950 -0.808 0.000 2.102 225 F HA -0.161 4.363 4.527 -0.004 0.000 0.298 225 F C 1.859 177.372 175.800 -0.477 0.000 1.105 225 F CA 1.911 59.331 58.000 -0.967 0.000 1.239 225 F CB -0.200 38.580 39.000 -0.367 0.000 0.991 225 F HN 0.135 nan 8.300 nan 0.000 0.474 226 L N 0.090 121.109 121.223 -0.340 0.000 2.201 226 L HA -0.146 4.192 4.340 -0.004 0.000 0.212 226 L C 2.659 179.360 176.870 -0.282 0.000 1.105 226 L CA 0.927 55.560 54.840 -0.344 0.000 0.775 226 L CB -0.964 41.039 42.059 -0.092 0.000 0.913 226 L HN 0.305 nan 8.230 nan 0.000 0.440 227 A N -0.525 122.178 122.820 -0.195 0.000 2.067 227 A HA -0.007 4.310 4.320 -0.004 0.000 0.217 227 A C 1.509 179.017 177.584 -0.125 0.000 1.156 227 A CA 0.716 52.706 52.037 -0.079 0.000 0.683 227 A CB -0.283 18.811 19.000 0.156 0.000 0.808 227 A HN 0.445 nan 8.150 nan 0.000 0.455 228 S N -1.152 114.382 115.700 -0.277 0.000 2.645 228 S HA 0.369 4.837 4.470 -0.004 0.000 0.266 228 S C 0.700 175.188 174.600 -0.187 0.000 1.258 228 S CA -0.507 57.564 58.200 -0.214 0.000 0.990 228 S CB 0.679 63.689 63.200 -0.317 0.000 0.967 228 S HN 0.381 nan 8.310 nan 0.000 0.556 229 R N 0.216 120.678 120.500 -0.064 0.000 2.328 229 R HA 0.027 4.364 4.340 -0.004 0.000 0.207 229 R C 1.292 177.566 176.300 -0.043 0.000 1.056 229 R CA 0.596 56.673 56.100 -0.037 0.000 1.016 229 R CB -0.166 30.144 30.300 0.017 0.000 0.872 229 R HN 0.633 nan 8.270 nan 0.000 0.471 230 E N 0.382 120.546 120.200 -0.059 0.000 2.338 230 E HA -0.081 4.267 4.350 -0.004 0.000 0.197 230 E C 0.795 177.267 176.600 -0.213 0.000 1.007 230 E CA 0.701 57.102 56.400 0.001 0.000 0.849 230 E CB 0.267 30.114 29.700 0.246 0.000 0.774 230 E HN 0.272 nan 8.360 nan 0.000 0.506 231 A N 0.739 123.297 122.820 -0.437 0.000 2.713 231 A HA 0.135 4.452 4.320 -0.004 0.000 0.296 231 A C 1.705 179.193 177.584 -0.161 0.000 1.255 231 A CA 0.270 52.037 52.037 -0.451 0.000 0.955 231 A CB -0.177 18.359 19.000 -0.773 0.000 1.149 231 A HN 0.118 nan 8.150 nan 0.000 0.538 232 S N -1.049 114.618 115.700 -0.055 0.000 2.440 232 S HA -0.133 4.335 4.470 -0.004 0.000 0.238 232 S C 0.976 175.660 174.600 0.140 0.000 1.010 232 S CA 1.343 59.561 58.200 0.029 0.000 0.972 232 S CB -0.518 62.711 63.200 0.049 0.000 0.774 232 S HN 0.587 nan 8.310 nan 0.000 0.501 233 F N 1.093 121.022 119.950 -0.035 0.000 2.708 233 F HA 0.535 5.060 4.527 -0.003 0.000 0.300 233 F C -0.297 175.497 175.800 -0.010 0.000 1.118 233 F CA -0.912 57.080 58.000 -0.013 0.000 1.307 233 F CB 0.502 39.505 39.000 0.005 0.000 0.986 233 F HN 0.036 nan 8.300 nan 0.000 0.522 234 I N 0.801 121.348 120.570 -0.037 0.000 2.355 234 I HA 0.328 4.496 4.170 -0.004 0.000 0.288 234 I C -0.149 175.902 176.117 -0.111 0.000 0.999 234 I CA -0.315 60.938 61.300 -0.079 0.000 1.163 234 I CB 1.734 39.718 38.000 -0.027 0.000 1.316 234 I HN -0.109 nan 8.210 nan 0.000 0.454 235 T N 3.323 117.797 114.554 -0.132 0.000 2.932 235 T HA 0.534 4.882 4.350 -0.004 0.000 0.318 235 T C 0.396 175.046 174.700 -0.083 0.000 1.265 235 T CA 0.376 62.415 62.100 -0.102 0.000 1.036 235 T CB 1.539 70.341 68.868 -0.109 0.000 1.209 235 T HN 0.949 nan 8.240 nan 0.000 0.484 236 G N 2.074 110.843 108.800 -0.052 0.000 2.162 236 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.260 236 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.260 236 G C 0.334 175.221 174.900 -0.022 0.000 0.976 236 G CA 0.747 45.825 45.100 -0.037 0.000 0.655 236 G HN 0.997 nan 8.290 nan 0.000 0.533 237 T N -1.078 113.468 114.554 -0.013 0.000 2.948 237 T HA 0.580 4.928 4.350 -0.004 0.000 0.285 237 T C -0.013 174.704 174.700 0.028 0.000 1.019 237 T CA 0.182 62.291 62.100 0.016 0.000 1.013 237 T CB 1.626 70.512 68.868 0.030 0.000 1.117 237 T HN 0.740 nan 8.240 nan 0.000 0.533 238 c N 3.733 122.374 118.600 0.067 0.000 2.345 238 c HA 0.731 5.299 4.570 -0.004 0.000 0.323 238 c C -0.549 173.610 174.090 0.115 0.000 1.276 238 c CA -1.006 55.346 56.329 0.038 0.000 1.543 238 c CB -0.441 42.057 42.510 -0.019 0.000 2.211 238 c HN 0.812 nan 8.230 nan 0.000 0.493 239 L N 7.287 128.543 121.223 0.055 0.000 2.261 239 L HA 0.445 4.782 4.340 -0.004 0.000 0.289 239 L C -0.868 176.029 176.870 0.046 0.000 1.059 239 L CA 0.083 54.989 54.840 0.109 0.000 0.816 239 L CB -0.006 42.115 42.059 0.103 0.000 1.191 239 L HN 0.695 nan 8.230 nan 0.000 0.431 240 Y N 4.297 124.606 120.300 0.014 0.000 2.436 240 Y HA 0.334 4.881 4.550 -0.004 0.000 0.336 240 Y C 0.386 176.298 175.900 0.019 0.000 1.049 240 Y CA -0.186 57.922 58.100 0.013 0.000 1.294 240 Y CB 1.065 39.528 38.460 0.006 0.000 1.179 240 Y HN 0.316 nan 8.280 nan 0.000 0.520 241 V N 4.439 124.390 119.914 0.062 0.000 2.225 241 V HA 0.120 4.238 4.120 -0.004 0.000 0.264 241 V C -0.389 175.760 176.094 0.091 0.000 1.067 241 V CA -0.461 61.877 62.300 0.064 0.000 0.903 241 V CB 0.399 32.236 31.823 0.024 0.000 1.136 241 V HN 0.878 nan 8.190 nan 0.000 0.456 242 D N 1.439 121.927 120.400 0.147 0.000 2.540 242 D HA 0.163 4.801 4.640 -0.004 0.000 0.229 242 D C 1.380 177.825 176.300 0.242 0.000 1.250 242 D CA 0.314 54.431 54.000 0.195 0.000 0.817 242 D CB 0.547 41.478 40.800 0.217 0.000 1.060 242 D HN 0.539 nan 8.370 nan 0.000 0.508 243 G N 0.443 109.345 108.800 0.170 0.000 2.233 243 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.270 243 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.270 243 G C 1.265 176.253 174.900 0.147 0.000 1.011 243 G CA 0.773 45.968 45.100 0.159 0.000 0.762 243 G HN 1.469 nan 8.290 nan 0.000 0.511 244 G N -1.918 106.949 108.800 0.112 0.000 2.176 244 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.253 244 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.253 244 G C 1.135 176.056 174.900 0.036 0.000 0.979 244 G CA 0.943 46.083 45.100 0.065 0.000 0.641 244 G HN 1.475 nan 8.290 nan 0.000 0.530 245 L N 2.128 123.368 121.223 0.029 0.000 2.042 245 L HA 0.004 4.341 4.340 -0.004 0.000 0.210 245 L C 2.934 179.777 176.870 -0.045 0.000 1.076 245 L CA 3.317 58.109 54.840 -0.080 0.000 0.749 245 L CB -0.486 41.426 42.059 -0.244 0.000 0.893 245 L HN 0.800 nan 8.230 nan 0.000 0.432 246 S N -0.880 114.817 115.700 -0.006 0.000 2.547 246 S HA -0.074 4.394 4.470 -0.004 0.000 0.235 246 S C 1.442 176.002 174.600 -0.066 0.000 0.980 246 S CA 0.819 58.998 58.200 -0.035 0.000 0.941 246 S CB -0.845 62.315 63.200 -0.068 0.000 0.763 246 S HN 0.545 nan 8.310 nan 0.000 0.532 247 I N -1.615 118.925 120.570 -0.049 0.000 4.082 247 I HA 0.458 4.626 4.170 -0.004 0.000 0.337 247 I C 0.399 176.500 176.117 -0.026 0.000 1.352 247 I CA -0.744 60.529 61.300 -0.047 0.000 1.097 247 I CB -0.023 37.950 38.000 -0.045 0.000 1.048 247 I HN 0.055 nan 8.210 nan 0.000 0.393 248 R N 2.409 122.896 120.500 -0.022 0.000 2.207 248 R HA 0.759 5.097 4.340 -0.004 0.000 0.334 248 R C -0.529 175.765 176.300 -0.011 0.000 1.013 248 R CA -0.341 55.751 56.100 -0.012 0.000 0.858 248 R CB 0.865 31.161 30.300 -0.007 0.000 1.094 248 R HN 0.339 nan 8.270 nan 0.000 0.457 249 A N 5.945 128.762 122.820 -0.005 0.000 2.320 249 A HA 0.364 4.682 4.320 -0.004 0.000 0.287 249 A C -1.904 175.682 177.584 0.004 0.000 1.181 249 A CA -1.541 50.495 52.037 -0.002 0.000 0.831 249 A CB 0.546 19.545 19.000 -0.001 0.000 1.102 249 A HN 0.741 nan 8.150 nan 0.000 0.513 250 P HA 0.203 nan 4.420 nan 0.000 0.220 250 P C -0.858 176.450 177.300 0.013 0.000 1.778 250 P CA 0.246 63.354 63.100 0.013 0.000 0.912 250 P CB -0.314 31.396 31.700 0.016 0.000 1.861 251 I N 0.861 121.437 120.570 0.010 0.000 2.410 251 I HA 0.126 4.293 4.170 -0.004 0.000 0.286 251 I C 1.039 177.161 176.117 0.008 0.000 1.009 251 I CA -0.919 60.386 61.300 0.009 0.000 1.111 251 I CB 1.742 39.746 38.000 0.006 0.000 1.262 251 I HN 0.046 nan 8.210 nan 0.000 0.443 252 S N 4.876 120.581 115.700 0.008 0.000 2.584 252 S HA 0.572 5.040 4.470 -0.004 0.000 0.270 252 S C 0.283 174.886 174.600 0.005 0.000 1.346 252 S CA -0.362 57.842 58.200 0.007 0.000 1.018 252 S CB 0.957 64.161 63.200 0.006 0.000 0.899 252 S HN 0.729 nan 8.310 nan 0.000 0.542 253 T N -1.489 113.067 114.554 0.005 0.000 2.906 253 T HA 0.696 5.044 4.350 -0.004 0.000 0.295 253 T C -3.024 171.678 174.700 0.003 0.000 1.075 253 T CA -1.613 60.489 62.100 0.003 0.000 1.005 253 T CB 0.612 69.483 68.868 0.003 0.000 1.136 253 T HN 0.676 nan 8.240 nan 0.000 0.498 254 P HA 0.538 nan 4.420 nan 0.000 0.268 254 P C -0.695 176.606 177.300 0.001 0.000 1.205 254 P CA 0.072 63.173 63.100 0.001 0.000 0.771 254 P CB 1.034 32.735 31.700 0.001 0.000 0.858 255 E N 0.000 120.200 120.200 0.001 0.000 2.725 255 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 255 E CA 0.000 56.400 56.400 0.000 0.000 0.976 255 E CB 0.000 29.700 29.700 0.000 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440