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 2dte_1_B 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 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.581 174.900 -0.532 0.000 0.946 1 G CA 0.000 44.858 45.100 -0.404 0.000 0.502 2 F N 1.989 121.944 119.950 0.008 0.000 2.311 2 F HA 0.354 4.894 4.527 0.022 0.000 0.371 2 F C 1.761 177.574 175.800 0.022 0.000 1.083 2 F CA -0.142 57.871 58.000 0.022 0.000 1.113 2 F CB 1.891 40.905 39.000 0.024 0.000 1.349 2 F HN 0.529 nan 8.300 nan 0.000 0.470 3 S N 0.176 115.951 115.700 0.126 0.000 2.420 3 S HA -0.274 4.211 4.470 0.024 0.000 0.237 3 S C 1.662 176.322 174.600 0.101 0.000 1.023 3 S CA 1.736 59.989 58.200 0.089 0.000 0.991 3 S CB -0.415 62.817 63.200 0.054 0.000 0.792 3 S HN 0.738 nan 8.310 nan 0.000 0.488 4 D N 1.609 122.083 120.400 0.124 0.000 2.312 4 D HA -0.077 4.578 4.640 0.024 0.000 0.211 4 D C 1.835 178.191 176.300 0.092 0.000 0.964 4 D CA 0.554 54.608 54.000 0.091 0.000 0.877 4 D CB -0.409 40.437 40.800 0.077 0.000 0.924 4 D HN 0.504 nan 8.370 nan 0.000 0.515 5 L N -0.123 121.181 121.223 0.135 0.000 2.395 5 L HA 0.044 4.399 4.340 0.024 0.000 0.218 5 L C 1.672 178.613 176.870 0.119 0.000 1.130 5 L CA -0.159 54.771 54.840 0.150 0.000 0.826 5 L CB -0.356 41.843 42.059 0.234 0.000 0.941 5 L HN -0.119 nan 8.230 nan 0.000 0.451 6 R N 1.085 121.642 120.500 0.095 0.000 2.522 6 R HA -0.095 4.259 4.340 0.024 0.000 0.284 6 R C 0.149 176.478 176.300 0.049 0.000 1.032 6 R CA 0.459 56.602 56.100 0.071 0.000 1.049 6 R CB 0.181 30.515 30.300 0.057 0.000 0.956 6 R HN 0.155 nan 8.270 nan 0.000 0.422 7 D N 1.029 121.453 120.400 0.041 0.000 2.978 7 D HA -0.185 4.469 4.640 0.024 0.000 0.205 7 D C -0.791 175.509 176.300 0.000 0.000 1.093 7 D CA 1.348 55.361 54.000 0.022 0.000 1.006 7 D CB -0.499 40.313 40.800 0.021 0.000 1.116 7 D HN 0.612 nan 8.370 nan 0.000 0.419 8 K N 0.460 120.860 120.400 -0.000 0.000 2.270 8 K HA 0.384 4.718 4.320 0.024 0.000 0.276 8 K C 0.213 176.753 176.600 -0.100 0.000 1.023 8 K CA -0.403 55.862 56.287 -0.036 0.000 0.955 8 K CB 1.504 33.994 32.500 -0.018 0.000 0.975 8 K HN -0.168 nan 8.250 nan 0.000 0.471 9 V N 3.875 123.704 119.914 -0.142 0.000 2.432 9 V HA 0.122 4.256 4.120 0.024 0.000 0.271 9 V C -0.138 175.794 176.094 -0.270 0.000 1.046 9 V CA -0.498 61.656 62.300 -0.243 0.000 0.945 9 V CB 1.104 32.788 31.823 -0.233 0.000 0.992 9 V HN 0.402 nan 8.190 nan 0.000 0.471 10 V N 6.929 126.636 119.914 -0.345 0.000 2.487 10 V HA 0.504 4.639 4.120 0.024 0.000 0.298 10 V C -0.168 175.705 176.094 -0.369 0.000 1.028 10 V CA -0.451 61.585 62.300 -0.441 0.000 0.860 10 V CB 1.885 33.272 31.823 -0.727 0.000 0.991 10 V HN 0.658 nan 8.190 nan 0.000 0.427 11 I N 4.878 125.263 120.570 -0.308 0.000 2.377 11 I HA 0.574 4.758 4.170 0.024 0.000 0.293 11 I C -0.745 175.239 176.117 -0.223 0.000 0.987 11 I CA -0.770 60.400 61.300 -0.216 0.000 1.185 11 I CB 1.967 39.882 38.000 -0.143 0.000 1.341 11 I HN 0.278 nan 8.210 nan 0.000 0.455 12 V N 4.188 123.998 119.914 -0.174 0.000 2.525 12 V HA 0.326 4.460 4.120 0.024 0.000 0.299 12 V C 0.177 176.218 176.094 -0.087 0.000 1.034 12 V CA -0.673 61.537 62.300 -0.151 0.000 0.863 12 V CB 1.949 33.676 31.823 -0.160 0.000 0.999 12 V HN 0.859 nan 8.190 nan 0.000 0.423 13 T N 0.487 114.992 114.554 -0.080 0.000 2.909 13 T HA 0.579 4.943 4.350 0.024 0.000 0.286 13 T C 0.964 175.666 174.700 0.003 0.000 1.002 13 T CA 0.331 62.415 62.100 -0.027 0.000 1.074 13 T CB 1.417 70.269 68.868 -0.027 0.000 0.984 13 T HN 2.081 nan 8.240 nan 0.000 0.495 14 G N 1.081 109.906 108.800 0.042 0.000 2.295 14 G HA2 -0.005 3.970 3.960 0.024 0.000 0.287 14 G HA3 -0.005 3.970 3.960 0.024 0.000 0.287 14 G C 0.546 175.478 174.900 0.053 0.000 1.055 14 G CA -0.041 45.091 45.100 0.052 0.000 0.922 14 G HN 1.584 nan 8.290 nan 0.000 0.503 15 A N -0.182 122.677 122.820 0.066 0.000 2.460 15 A HA 0.612 4.946 4.320 0.024 0.000 0.258 15 A C 2.031 179.708 177.584 0.156 0.000 1.300 15 A CA 1.277 53.336 52.037 0.038 0.000 0.913 15 A CB -0.134 18.804 19.000 -0.104 0.000 1.031 15 A HN 1.477 nan 8.150 nan 0.000 0.512 16 S N -0.322 115.485 115.700 0.178 0.000 2.562 16 S HA 0.351 4.835 4.470 0.024 0.000 0.221 16 S C 0.607 175.298 174.600 0.152 0.000 0.975 16 S CA 0.541 58.854 58.200 0.188 0.000 0.918 16 S CB -0.706 62.586 63.200 0.152 0.000 0.772 16 S HN 0.868 nan 8.310 nan 0.000 0.531 17 M N -2.703 116.973 119.600 0.127 0.000 3.012 17 M HA 0.596 5.090 4.480 0.024 0.000 0.272 17 M C 0.372 176.721 176.300 0.081 0.000 1.187 17 M CA -0.314 55.049 55.300 0.104 0.000 0.813 17 M CB 0.346 33.009 32.600 0.104 0.000 1.626 17 M HN 0.339 nan 8.290 nan 0.000 0.507 18 G N 1.164 110.007 108.800 0.071 0.000 2.614 18 G HA2 -0.289 3.685 3.960 0.024 0.000 0.303 18 G HA3 -0.289 3.685 3.960 0.024 0.000 0.303 18 G C 0.425 175.354 174.900 0.049 0.000 1.270 18 G CA 0.807 45.941 45.100 0.058 0.000 0.988 18 G HN 0.990 nan 8.290 nan 0.000 0.551 19 I N 1.681 122.277 120.570 0.043 0.000 2.208 19 I HA -0.101 4.084 4.170 0.024 0.000 0.245 19 I C 3.114 179.247 176.117 0.027 0.000 1.097 19 I CA 1.990 63.311 61.300 0.034 0.000 1.363 19 I CB -0.741 37.280 38.000 0.036 0.000 1.051 19 I HN 0.654 nan 8.210 nan 0.000 0.413 20 G N 0.485 109.302 108.800 0.028 0.000 2.440 20 G HA2 -0.310 3.664 3.960 0.024 0.000 0.218 20 G HA3 -0.310 3.664 3.960 0.024 0.000 0.218 20 G C 1.751 176.635 174.900 -0.027 0.000 1.154 20 G CA 0.937 46.041 45.100 0.006 0.000 0.767 20 G HN 0.292 nan 8.290 nan 0.000 0.552 21 R N 0.539 121.046 120.500 0.012 0.000 2.081 21 R HA 0.073 4.427 4.340 0.024 0.000 0.235 21 R C 2.827 179.126 176.300 -0.002 0.000 1.131 21 R CA 1.533 57.644 56.100 0.018 0.000 0.960 21 R CB -0.405 29.967 30.300 0.121 0.000 0.856 21 R HN 0.274 nan 8.270 nan 0.000 0.436 22 A N 0.690 123.522 122.820 0.021 0.000 1.933 22 A HA -0.107 4.228 4.320 0.024 0.000 0.218 22 A C 2.116 179.703 177.584 0.004 0.000 1.175 22 A CA 1.299 53.349 52.037 0.021 0.000 0.628 22 A CB -0.434 18.580 19.000 0.022 0.000 0.814 22 A HN 0.377 nan 8.150 nan 0.000 0.444 23 I N -0.420 120.153 120.570 0.005 0.000 2.202 23 I HA -0.244 3.941 4.170 0.024 0.000 0.242 23 I C 2.983 179.160 176.117 0.100 0.000 1.091 23 I CA 0.990 62.321 61.300 0.053 0.000 1.368 23 I CB -0.332 37.721 38.000 0.088 0.000 1.058 23 I HN 0.348 nan 8.210 nan 0.000 0.410 24 A N 0.502 123.276 122.820 -0.077 0.000 1.877 24 A HA -0.239 4.095 4.320 0.024 0.000 0.216 24 A C 2.200 179.725 177.584 -0.098 0.000 1.186 24 A CA 1.773 53.662 52.037 -0.246 0.000 0.620 24 A CB -0.637 17.787 19.000 -0.961 0.000 0.822 24 A HN 0.438 nan 8.150 nan 0.000 0.443 25 E N -1.011 119.160 120.200 -0.048 0.000 2.110 25 E HA -0.240 4.124 4.350 0.024 0.000 0.193 25 E C 2.284 178.924 176.600 0.067 0.000 0.988 25 E CA 1.337 57.791 56.400 0.090 0.000 0.804 25 E CB -0.130 29.638 29.700 0.113 0.000 0.745 25 E HN 0.493 nan 8.360 nan 0.000 0.458 26 R N 0.695 121.205 120.500 0.016 0.000 2.081 26 R HA -0.123 4.232 4.340 0.024 0.000 0.235 26 R C 1.814 178.075 176.300 -0.064 0.000 1.131 26 R CA 1.476 57.543 56.100 -0.055 0.000 0.960 26 R CB -0.743 29.467 30.300 -0.151 0.000 0.856 26 R HN 0.132 nan 8.270 nan 0.000 0.436 27 F N -0.482 119.468 119.950 0.000 0.000 2.234 27 F HA -0.111 4.429 4.527 0.023 0.000 0.299 27 F C 2.247 178.056 175.800 0.015 0.000 1.087 27 F CA 1.081 59.082 58.000 0.001 0.000 1.340 27 F CB -0.169 38.805 39.000 -0.044 0.000 1.031 27 F HN -0.144 nan 8.300 nan 0.000 0.500 28 V N -0.142 119.890 119.914 0.196 0.000 2.343 28 V HA -0.287 3.847 4.120 0.024 0.000 0.247 28 V C 1.754 177.915 176.094 0.111 0.000 1.051 28 V CA 1.963 64.355 62.300 0.153 0.000 1.036 28 V CB -0.511 31.418 31.823 0.177 0.000 0.654 28 V HN 0.243 nan 8.190 nan 0.000 0.451 29 D N -0.214 120.238 120.400 0.085 0.000 2.219 29 D HA -0.113 4.542 4.640 0.024 0.000 0.205 29 D C 2.056 178.386 176.300 0.049 0.000 0.970 29 D CA 0.775 54.807 54.000 0.054 0.000 0.851 29 D CB -0.152 40.665 40.800 0.029 0.000 0.943 29 D HN 0.439 nan 8.370 nan 0.000 0.488 30 E N -0.247 119.993 120.200 0.066 0.000 2.502 30 E HA 0.095 4.460 4.350 0.024 0.000 0.194 30 E C 1.324 177.981 176.600 0.096 0.000 1.062 30 E CA 0.468 56.917 56.400 0.081 0.000 0.867 30 E CB 0.317 30.081 29.700 0.107 0.000 0.888 30 E HN 0.320 nan 8.360 nan 0.000 0.510 31 G N 1.377 110.232 108.800 0.091 0.000 2.141 31 G HA2 -0.262 3.713 3.960 0.024 0.000 0.242 31 G HA3 -0.262 3.713 3.960 0.024 0.000 0.242 31 G C 0.432 175.382 174.900 0.083 0.000 0.982 31 G CA 0.487 45.634 45.100 0.079 0.000 0.662 31 G HN 0.258 nan 8.290 nan 0.000 0.527 32 S N -0.206 115.562 115.700 0.114 0.000 2.624 32 S HA 0.506 4.991 4.470 0.024 0.000 0.263 32 S C 0.473 175.088 174.600 0.026 0.000 1.287 32 S CA -0.209 58.038 58.200 0.078 0.000 0.990 32 S CB 1.038 64.316 63.200 0.131 0.000 0.950 32 S HN 0.395 nan 8.310 nan 0.000 0.561 33 K N 1.699 122.064 120.400 -0.058 0.000 2.268 33 K HA 0.424 4.758 4.320 0.024 0.000 0.276 33 K C -1.299 175.158 176.600 -0.238 0.000 1.080 33 K CA -0.328 55.882 56.287 -0.129 0.000 0.910 33 K CB 0.826 33.209 32.500 -0.195 0.000 1.163 33 K HN 0.222 nan 8.250 nan 0.000 0.465 34 V N 4.955 124.795 119.914 -0.123 0.000 2.435 34 V HA 0.429 4.564 4.120 0.024 0.000 0.290 34 V C -0.289 175.765 176.094 -0.066 0.000 1.030 34 V CA -0.949 61.277 62.300 -0.123 0.000 0.881 34 V CB 1.148 32.956 31.823 -0.025 0.000 0.983 34 V HN 0.520 nan 8.190 nan 0.000 0.445 35 I N 3.472 123.970 120.570 -0.120 0.000 2.466 35 I HA 0.420 4.605 4.170 0.024 0.000 0.289 35 I C -0.532 175.588 176.117 0.005 0.000 1.026 35 I CA -0.328 60.963 61.300 -0.015 0.000 1.078 35 I CB 1.867 39.828 38.000 -0.064 0.000 1.249 35 I HN 0.605 nan 8.210 nan 0.000 0.429 36 D N 6.674 127.151 120.400 0.129 0.000 2.225 36 D HA 0.458 5.112 4.640 0.024 0.000 0.248 36 D C -1.081 175.261 176.300 0.071 0.000 1.096 36 D CA -0.102 53.975 54.000 0.128 0.000 0.863 36 D CB 0.982 41.998 40.800 0.360 0.000 1.156 36 D HN 0.427 nan 8.370 nan 0.000 0.450 37 L N 3.893 125.137 121.223 0.035 0.000 2.301 37 L HA 0.452 4.807 4.340 0.024 0.000 0.278 37 L C -0.330 176.573 176.870 0.055 0.000 1.022 37 L CA -0.539 54.304 54.840 0.005 0.000 0.854 37 L CB 0.784 42.845 42.059 0.004 0.000 1.226 37 L HN 0.531 nan 8.230 nan 0.000 0.429 38 S N 1.514 117.271 115.700 0.095 0.000 2.596 38 S HA 0.471 4.956 4.470 0.024 0.000 0.270 38 S C 0.573 175.283 174.600 0.184 0.000 1.155 38 S CA -0.953 57.331 58.200 0.140 0.000 0.827 38 S CB 1.484 64.791 63.200 0.179 0.000 1.130 38 S HN 0.553 nan 8.310 nan 0.000 0.467 39 I N -1.662 118.961 120.570 0.089 0.000 2.761 39 I HA 0.228 4.413 4.170 0.024 0.000 0.261 39 I C 0.565 176.846 176.117 0.274 0.000 1.198 39 I CA 0.351 61.718 61.300 0.111 0.000 1.482 39 I CB -0.596 37.402 38.000 -0.003 0.000 1.100 39 I HN 0.555 nan 8.210 nan 0.000 0.445 40 H N 1.507 120.659 119.070 0.138 0.000 2.472 40 H HA 0.309 4.877 4.556 0.020 0.000 0.338 40 H C -0.853 174.439 175.328 -0.060 0.000 1.133 40 H CA -1.077 55.007 56.048 0.059 0.000 1.216 40 H CB 1.661 31.446 29.762 0.038 0.000 1.497 40 H HN 0.042 nan 8.280 nan 0.000 0.500 41 D N 3.639 124.004 120.400 -0.058 0.000 2.325 41 D HA 0.035 4.689 4.640 0.024 0.000 0.251 41 D C -1.343 174.800 176.300 -0.263 0.000 1.196 41 D CA -2.185 51.571 54.000 -0.407 0.000 0.866 41 D CB 1.272 41.946 40.800 -0.210 0.000 1.101 41 D HN 0.384 nan 8.370 nan 0.000 0.476 42 P HA 0.071 nan 4.420 nan 0.000 0.233 42 P C 0.859 178.084 177.300 -0.124 0.000 1.167 42 P CA 0.640 63.670 63.100 -0.115 0.000 0.770 42 P CB 0.222 31.901 31.700 -0.034 0.000 0.837 43 G N 0.985 109.688 108.800 -0.162 0.000 2.527 43 G HA2 -0.258 3.717 3.960 0.024 0.000 0.268 43 G HA3 -0.258 3.717 3.960 0.024 0.000 0.268 43 G C -0.304 174.524 174.900 -0.120 0.000 1.175 43 G CA -0.296 44.737 45.100 -0.112 0.000 0.962 43 G HN 0.360 nan 8.290 nan 0.000 0.560 44 E N 2.157 122.303 120.200 -0.090 0.000 2.383 44 E HA 0.485 4.850 4.350 0.024 0.000 0.257 44 E C 0.400 176.915 176.600 -0.143 0.000 1.079 44 E CA 1.061 57.406 56.400 -0.091 0.000 0.934 44 E CB 0.057 29.724 29.700 -0.055 0.000 0.978 44 E HN 1.472 nan 8.360 nan 0.000 0.462 45 A N 4.466 127.156 122.820 -0.217 0.000 2.549 45 A HA 0.335 4.670 4.320 0.024 0.000 0.297 45 A C 0.360 177.751 177.584 -0.322 0.000 1.061 45 A CA -0.691 51.111 52.037 -0.391 0.000 0.690 45 A CB 1.153 19.630 19.000 -0.872 0.000 1.287 45 A HN 0.538 nan 8.150 nan 0.000 0.402 46 K N 0.007 120.284 120.400 -0.205 0.000 2.504 46 K HA 0.048 4.383 4.320 0.024 0.000 0.195 46 K C -0.288 176.348 176.600 0.059 0.000 1.036 46 K CA 1.100 57.378 56.287 -0.015 0.000 0.984 46 K CB -0.345 32.215 32.500 0.100 0.000 0.788 46 K HN 0.688 nan 8.250 nan 0.000 0.488 47 Y N -1.164 119.172 120.300 0.060 0.000 2.598 47 Y HA 0.469 5.031 4.550 0.020 0.000 0.340 47 Y C -0.444 175.506 175.900 0.083 0.000 1.038 47 Y CA -2.101 56.036 58.100 0.062 0.000 1.100 47 Y CB 0.538 39.031 38.460 0.056 0.000 1.281 47 Y HN -0.252 nan 8.280 nan 0.000 0.488 48 D N 0.695 121.242 120.400 0.245 0.000 2.362 48 D HA 0.125 4.780 4.640 0.024 0.000 0.242 48 D C -0.759 175.711 176.300 0.283 0.000 1.132 48 D CA 0.298 54.420 54.000 0.202 0.000 0.907 48 D CB 0.360 41.283 40.800 0.205 0.000 1.195 48 D HN 0.729 nan 8.370 nan 0.000 0.429 49 H N 1.295 120.440 119.070 0.124 0.000 2.679 49 H HA 0.512 5.084 4.556 0.026 0.000 0.360 49 H C -1.288 174.100 175.328 0.101 0.000 1.105 49 H CA -0.640 55.485 56.048 0.129 0.000 1.196 49 H CB 0.888 30.703 29.762 0.088 0.000 1.636 49 H HN 0.266 nan 8.280 nan 0.000 0.531 50 I N 3.527 123.664 120.570 -0.722 0.000 2.499 50 I HA 0.036 4.220 4.170 0.024 0.000 0.288 50 I C -0.358 175.368 176.117 -0.652 0.000 1.048 50 I CA -0.868 60.127 61.300 -0.508 0.000 1.062 50 I CB 2.295 40.194 38.000 -0.168 0.000 1.238 50 I HN 0.575 nan 8.210 nan 0.000 0.426 51 E N 5.526 125.504 120.200 -0.371 0.000 2.328 51 E HA 0.152 4.516 4.350 0.024 0.000 0.265 51 E C -1.261 175.303 176.600 -0.060 0.000 1.057 51 E CA 0.252 56.601 56.400 -0.085 0.000 0.916 51 E CB 0.622 30.348 29.700 0.043 0.000 0.993 51 E HN 0.598 nan 8.360 nan 0.000 0.446 52 C N 5.614 124.906 119.300 -0.014 0.000 2.752 52 C HA 0.366 4.841 4.460 0.024 0.000 0.360 52 C C -1.603 173.407 174.990 0.033 0.000 1.081 52 C CA -0.932 58.085 59.018 -0.002 0.000 1.272 52 C CB 1.109 28.839 27.740 -0.017 0.000 1.754 52 C HN 0.833 nan 8.230 nan 0.000 0.483 53 D N 3.244 123.666 120.400 0.036 0.000 2.359 53 D HA 0.250 4.904 4.640 0.024 0.000 0.230 53 D C 1.302 177.651 176.300 0.082 0.000 1.118 53 D CA -0.215 53.817 54.000 0.054 0.000 0.844 53 D CB 1.654 42.481 40.800 0.046 0.000 1.059 53 D HN 0.650 nan 8.370 nan 0.000 0.493 54 V N 2.075 122.060 119.914 0.117 0.000 3.026 54 V HA -0.127 4.008 4.120 0.024 0.000 0.265 54 V C 1.608 177.885 176.094 0.305 0.000 1.121 54 V CA 1.955 64.371 62.300 0.192 0.000 1.142 54 V CB -1.521 30.421 31.823 0.198 0.000 0.730 54 V HN 0.680 nan 8.190 nan 0.000 0.503 55 T N -2.947 111.751 114.554 0.240 0.000 3.107 55 T HA 0.122 4.486 4.350 0.024 0.000 0.249 55 T C 0.805 175.610 174.700 0.175 0.000 1.096 55 T CA 0.293 62.581 62.100 0.313 0.000 1.012 55 T CB -0.520 68.469 68.868 0.201 0.000 0.977 55 T HN 0.489 nan 8.240 nan 0.000 0.527 56 N N 2.585 121.319 118.700 0.058 0.000 2.609 56 N HA 0.257 5.012 4.740 0.024 0.000 0.234 56 N C -1.841 173.569 175.510 -0.166 0.000 1.001 56 N CA -2.384 50.630 53.050 -0.060 0.000 0.926 56 N CB 2.037 40.507 38.487 -0.028 0.000 1.130 56 N HN 0.036 nan 8.380 nan 0.000 0.510 57 P HA -0.117 nan 4.420 nan 0.000 0.216 57 P C 0.472 177.578 177.300 -0.323 0.000 1.150 57 P CA 1.091 63.963 63.100 -0.380 0.000 0.837 57 P CB 0.617 32.024 31.700 -0.488 0.000 0.786 58 D N -0.317 119.939 120.400 -0.240 0.000 2.117 58 D HA -0.173 4.482 4.640 0.024 0.000 0.197 58 D C 2.266 178.441 176.300 -0.209 0.000 0.987 58 D CA 1.102 54.968 54.000 -0.224 0.000 0.829 58 D CB -0.608 40.110 40.800 -0.136 0.000 0.961 58 D HN 0.287 nan 8.370 nan 0.000 0.460 59 Q N 0.068 119.778 119.800 -0.149 0.000 2.083 59 Q HA -0.078 4.276 4.340 0.024 0.000 0.198 59 Q C 2.122 178.058 176.000 -0.107 0.000 0.969 59 Q CA 0.746 56.486 55.803 -0.105 0.000 0.838 59 Q CB 0.204 28.907 28.738 -0.059 0.000 0.900 59 Q HN 0.065 nan 8.270 nan 0.000 0.436 60 V N 1.267 121.118 119.914 -0.106 0.000 2.261 60 V HA -0.296 3.839 4.120 0.024 0.000 0.246 60 V C 2.337 178.343 176.094 -0.146 0.000 1.047 60 V CA 2.217 64.491 62.300 -0.044 0.000 1.015 60 V CB -0.626 31.258 31.823 0.102 0.000 0.642 60 V HN 0.392 nan 8.190 nan 0.000 0.446 61 K N 0.306 120.422 120.400 -0.474 0.000 2.063 61 K HA -0.204 4.131 4.320 0.024 0.000 0.208 61 K C 2.133 178.587 176.600 -0.243 0.000 1.048 61 K CA 1.724 57.623 56.287 -0.647 0.000 0.928 61 K CB -0.350 31.431 32.500 -1.199 0.000 0.713 61 K HN 0.428 nan 8.250 nan 0.000 0.442 62 A N 0.332 123.039 122.820 -0.190 0.000 1.930 62 A HA -0.092 4.243 4.320 0.024 0.000 0.217 62 A C 2.143 179.722 177.584 -0.009 0.000 1.175 62 A CA 1.836 53.824 52.037 -0.083 0.000 0.627 62 A CB -0.483 18.465 19.000 -0.087 0.000 0.815 62 A HN 0.359 nan 8.150 nan 0.000 0.443 63 S N -0.146 115.546 115.700 -0.014 0.000 2.368 63 S HA -0.077 4.408 4.470 0.024 0.000 0.224 63 S C 1.778 176.434 174.600 0.092 0.000 1.029 63 S CA 1.403 59.630 58.200 0.044 0.000 0.988 63 S CB -0.435 62.773 63.200 0.013 0.000 0.838 63 S HN 0.550 nan 8.310 nan 0.000 0.462 64 I N 1.678 122.288 120.570 0.066 0.000 2.394 64 I HA -0.172 4.012 4.170 0.024 0.000 0.251 64 I C 1.859 178.011 176.117 0.060 0.000 1.136 64 I CA 0.988 62.344 61.300 0.093 0.000 1.425 64 I CB -0.364 37.736 38.000 0.167 0.000 1.079 64 I HN 0.177 nan 8.210 nan 0.000 0.425 65 D N -0.190 120.257 120.400 0.079 0.000 2.117 65 D HA -0.232 4.423 4.640 0.024 0.000 0.198 65 D C 1.981 178.309 176.300 0.047 0.000 0.982 65 D CA 1.448 55.475 54.000 0.045 0.000 0.828 65 D CB -0.378 40.471 40.800 0.081 0.000 0.967 65 D HN 0.442 nan 8.370 nan 0.000 0.464 66 H N 0.670 119.739 119.070 -0.002 0.000 2.387 66 H HA -0.003 4.567 4.556 0.024 0.000 0.299 66 H C 2.095 177.442 175.328 0.032 0.000 1.090 66 H CA 1.259 57.309 56.048 0.003 0.000 1.332 66 H CB -0.358 29.403 29.762 -0.002 0.000 1.386 66 H HN 0.075 nan 8.280 nan 0.000 0.516 67 I N -0.735 119.796 120.570 -0.065 0.000 2.202 67 I HA -0.217 3.968 4.170 0.024 0.000 0.242 67 I C 2.040 178.165 176.117 0.013 0.000 1.091 67 I CA 1.257 62.553 61.300 -0.006 0.000 1.368 67 I CB -0.359 37.666 38.000 0.041 0.000 1.058 67 I HN 0.247 nan 8.210 nan 0.000 0.410 68 F N 1.847 121.647 119.950 -0.251 0.000 2.134 68 F HA -0.239 4.302 4.527 0.024 0.000 0.299 68 F C 2.572 178.222 175.800 -0.250 0.000 1.097 68 F CA 1.783 59.573 58.000 -0.349 0.000 1.264 68 F CB -0.167 38.312 39.000 -0.870 0.000 1.001 68 F HN -0.161 nan 8.300 nan 0.000 0.479 69 K N 0.334 120.702 120.400 -0.053 0.000 2.057 69 K HA -0.246 4.089 4.320 0.024 0.000 0.206 69 K C 2.197 178.663 176.600 -0.224 0.000 1.050 69 K CA 1.798 58.030 56.287 -0.091 0.000 0.935 69 K CB -0.339 32.150 32.500 -0.018 0.000 0.715 69 K HN 0.464 nan 8.250 nan 0.000 0.439 70 E N -0.849 119.155 120.200 -0.327 0.000 2.072 70 E HA -0.160 4.205 4.350 0.024 0.000 0.190 70 E C 1.279 177.524 176.600 -0.592 0.000 0.982 70 E CA 1.027 57.127 56.400 -0.499 0.000 0.803 70 E CB 0.065 29.308 29.700 -0.760 0.000 0.755 70 E HN 0.397 nan 8.360 nan 0.000 0.453 71 Y N -1.276 118.855 120.300 -0.283 0.000 2.509 71 Y HA 0.271 4.836 4.550 0.025 0.000 0.270 71 Y C 1.672 177.380 175.900 -0.320 0.000 1.103 71 Y CA 0.573 58.521 58.100 -0.254 0.000 1.278 71 Y CB 1.167 39.495 38.460 -0.219 0.000 1.087 71 Y HN 0.258 nan 8.280 nan 0.000 0.542 72 G N 0.288 108.858 108.800 -0.384 0.000 2.195 72 G HA2 -0.236 3.738 3.960 0.024 0.000 0.246 72 G HA3 -0.236 3.738 3.960 0.024 0.000 0.246 72 G C 0.237 174.669 174.900 -0.779 0.000 0.984 72 G CA 0.346 45.105 45.100 -0.569 0.000 0.633 72 G HN 0.707 nan 8.290 nan 0.000 0.525 73 S N -1.412 113.920 115.700 -0.614 0.000 2.643 73 S HA 0.730 5.215 4.470 0.024 0.000 0.266 73 S C -1.301 173.246 174.600 -0.087 0.000 1.130 73 S CA -0.503 57.501 58.200 -0.326 0.000 0.817 73 S CB 1.742 64.861 63.200 -0.135 0.000 1.107 73 S HN 1.036 nan 8.310 nan 0.000 0.471 74 I N 1.487 122.098 120.570 0.068 0.000 2.563 74 I HA 0.359 4.543 4.170 0.024 0.000 0.285 74 I C 0.128 176.250 176.117 0.007 0.000 1.123 74 I CA -0.468 60.849 61.300 0.028 0.000 1.059 74 I CB 2.234 40.295 38.000 0.101 0.000 1.229 74 I HN 0.718 nan 8.210 nan 0.000 0.442 75 S N 3.347 119.011 115.700 -0.060 0.000 2.475 75 S HA 0.263 4.748 4.470 0.024 0.000 0.224 75 S C 0.396 174.936 174.600 -0.100 0.000 1.042 75 S CA 0.250 58.413 58.200 -0.062 0.000 0.935 75 S CB 0.686 63.849 63.200 -0.062 0.000 0.801 75 S HN 0.376 nan 8.310 nan 0.000 0.509 76 V N 2.299 122.115 119.914 -0.164 0.000 2.709 76 V HA 0.592 4.726 4.120 0.024 0.000 0.308 76 V C -1.328 174.625 176.094 -0.236 0.000 1.062 76 V CA -0.853 61.319 62.300 -0.214 0.000 0.901 76 V CB 1.914 33.536 31.823 -0.335 0.000 1.003 76 V HN 0.225 nan 8.190 nan 0.000 0.425 77 L N 5.633 126.738 121.223 -0.198 0.000 2.376 77 L HA 0.774 5.128 4.340 0.024 0.000 0.275 77 L C -0.896 175.851 176.870 -0.205 0.000 0.987 77 L CA -0.145 54.579 54.840 -0.192 0.000 0.828 77 L CB 1.926 43.895 42.059 -0.149 0.000 1.249 77 L HN 0.439 nan 8.230 nan 0.000 0.409 78 V N 5.384 125.166 119.914 -0.220 0.000 2.334 78 V HA 0.461 4.595 4.120 0.024 0.000 0.281 78 V C -0.175 175.764 176.094 -0.257 0.000 1.016 78 V CA -0.692 61.489 62.300 -0.198 0.000 0.832 78 V CB 1.138 32.882 31.823 -0.133 0.000 0.999 78 V HN 0.729 nan 8.190 nan 0.000 0.439 79 N N 3.936 122.390 118.700 -0.411 0.000 2.408 79 N HA 0.192 4.947 4.740 0.024 0.000 0.257 79 N C 0.553 175.682 175.510 -0.635 0.000 1.064 79 N CA 0.117 52.719 53.050 -0.746 0.000 0.952 79 N CB 1.533 39.125 38.487 -1.491 0.000 1.093 79 N HN 0.811 nan 8.380 nan 0.000 0.490 80 N N 1.295 119.838 118.700 -0.261 0.000 2.272 80 N HA 0.073 4.828 4.740 0.024 0.000 0.228 80 N C -0.229 175.374 175.510 0.155 0.000 1.206 80 N CA -0.248 52.806 53.050 0.007 0.000 0.855 80 N CB 0.323 38.803 38.487 -0.011 0.000 1.248 80 N HN 0.454 nan 8.380 nan 0.000 0.476 81 A N 0.272 123.176 122.820 0.140 0.000 2.567 81 A HA 0.501 4.835 4.320 0.024 0.000 0.240 81 A C 0.596 178.301 177.584 0.202 0.000 1.053 81 A CA 0.914 53.042 52.037 0.151 0.000 0.755 81 A CB -0.624 18.451 19.000 0.125 0.000 0.978 81 A HN 0.457 nan 8.150 nan 0.000 0.507 82 G N 0.783 109.652 108.800 0.116 0.000 2.601 82 G HA2 0.607 4.581 3.960 0.024 0.000 0.291 82 G HA3 0.607 4.581 3.960 0.024 0.000 0.291 82 G C -0.803 174.135 174.900 0.063 0.000 1.456 82 G CA -0.106 45.044 45.100 0.083 0.000 0.804 82 G HN 1.505 nan 8.290 nan 0.000 0.499 83 I N -2.654 117.948 120.570 0.053 0.000 3.174 83 I HA 0.970 5.155 4.170 0.024 0.000 0.313 83 I C -1.151 174.974 176.117 0.012 0.000 1.155 83 I CA -1.170 60.141 61.300 0.019 0.000 0.977 83 I CB 2.835 40.831 38.000 -0.006 0.000 1.248 83 I HN 0.619 nan 8.210 nan 0.000 0.453 84 E N 1.706 121.834 120.200 -0.120 0.000 2.347 84 E HA 0.546 4.910 4.350 0.024 0.000 0.285 84 E C -1.698 174.638 176.600 -0.440 0.000 0.925 84 E CA -0.457 55.744 56.400 -0.332 0.000 0.779 84 E CB 2.083 31.369 29.700 -0.690 0.000 1.233 84 E HN 0.924 nan 8.360 nan 0.000 0.414 85 S N 2.160 117.547 115.700 -0.522 0.000 2.627 85 S HA 0.661 5.145 4.470 0.024 0.000 0.283 85 S C -1.204 173.010 174.600 -0.644 0.000 1.127 85 S CA -0.739 57.190 58.200 -0.451 0.000 0.863 85 S CB 0.834 63.951 63.200 -0.138 0.000 1.121 85 S HN 0.414 nan 8.310 nan 0.000 0.479 86 Y N -0.332 119.968 120.300 0.001 0.000 2.549 86 Y HA 0.853 5.414 4.550 0.019 0.000 0.339 86 Y C 0.842 176.772 175.900 0.049 0.000 1.053 86 Y CA -0.180 57.931 58.100 0.018 0.000 1.105 86 Y CB 2.289 40.755 38.460 0.009 0.000 1.258 86 Y HN 1.324 nan 8.280 nan 0.000 0.478 87 G N 1.377 110.308 108.800 0.219 0.000 2.343 87 G HA2 0.165 4.140 3.960 0.024 0.000 0.298 87 G HA3 0.165 4.140 3.960 0.024 0.000 0.298 87 G C -1.875 173.123 174.900 0.163 0.000 1.644 87 G CA -1.344 43.856 45.100 0.167 0.000 0.958 87 G HN 0.416 nan 8.290 nan 0.000 0.702 88 K N 0.793 121.271 120.400 0.130 0.000 2.219 88 K HA 0.304 4.639 4.320 0.024 0.000 0.258 88 K C 1.560 178.233 176.600 0.121 0.000 1.008 88 K CA -0.573 55.785 56.287 0.118 0.000 0.928 88 K CB 1.707 34.255 32.500 0.080 0.000 0.983 88 K HN 0.444 nan 8.250 nan 0.000 0.484 89 I N 1.572 122.207 120.570 0.107 0.000 2.502 89 I HA -0.299 3.886 4.170 0.024 0.000 0.258 89 I C 1.400 177.514 176.117 -0.006 0.000 1.172 89 I CA 1.565 62.891 61.300 0.044 0.000 1.430 89 I CB 0.205 38.190 38.000 -0.024 0.000 1.086 89 I HN 0.570 nan 8.210 nan 0.000 0.440 90 E N 0.181 120.391 120.200 0.017 0.000 2.170 90 E HA -0.097 4.267 4.350 0.024 0.000 0.191 90 E C 2.319 178.932 176.600 0.023 0.000 0.981 90 E CA 1.330 57.733 56.400 0.006 0.000 0.830 90 E CB -0.059 29.646 29.700 0.009 0.000 0.775 90 E HN 0.636 nan 8.360 nan 0.000 0.470 91 S N -0.064 115.665 115.700 0.049 0.000 2.441 91 S HA 0.080 4.564 4.470 0.024 0.000 0.224 91 S C 1.309 175.952 174.600 0.072 0.000 1.043 91 S CA -0.182 58.051 58.200 0.056 0.000 0.948 91 S CB -0.049 63.190 63.200 0.065 0.000 0.810 91 S HN 0.114 nan 8.310 nan 0.000 0.504 92 M N 3.892 123.555 119.600 0.105 0.000 2.239 92 M HA 0.204 4.698 4.480 0.024 0.000 0.348 92 M C 0.209 176.576 176.300 0.112 0.000 1.239 92 M CA -0.226 55.154 55.300 0.133 0.000 1.114 92 M CB 0.673 33.405 32.600 0.219 0.000 1.641 92 M HN 0.513 nan 8.290 nan 0.000 0.453 93 S N 4.941 120.701 115.700 0.100 0.000 2.579 93 S HA 0.118 4.603 4.470 0.024 0.000 0.275 93 S C 0.958 175.623 174.600 0.108 0.000 1.345 93 S CA -0.609 57.637 58.200 0.077 0.000 1.031 93 S CB 0.840 64.079 63.200 0.065 0.000 0.892 93 S HN 0.926 nan 8.310 nan 0.000 0.529 94 M N 2.122 121.761 119.600 0.065 0.000 2.159 94 M HA -0.020 4.474 4.480 0.024 0.000 0.263 94 M C 2.431 178.811 176.300 0.133 0.000 1.063 94 M CA 1.649 56.994 55.300 0.074 0.000 1.110 94 M CB -1.193 31.410 32.600 0.007 0.000 1.374 94 M HN 0.978 nan 8.290 nan 0.000 0.411 95 G N 0.082 108.938 108.800 0.093 0.000 2.418 95 G HA2 -0.254 3.720 3.960 0.024 0.000 0.217 95 G HA3 -0.254 3.720 3.960 0.024 0.000 0.217 95 G C 1.356 176.319 174.900 0.105 0.000 1.158 95 G CA 1.177 46.328 45.100 0.086 0.000 0.771 95 G HN 0.393 nan 8.290 nan 0.000 0.545 96 E N -0.372 119.897 120.200 0.116 0.000 2.107 96 E HA -0.089 4.276 4.350 0.024 0.000 0.191 96 E C 1.979 178.655 176.600 0.126 0.000 0.982 96 E CA 0.744 57.203 56.400 0.098 0.000 0.809 96 E CB -0.472 29.280 29.700 0.086 0.000 0.756 96 E HN 0.565 nan 8.360 nan 0.000 0.459 97 W N 1.142 122.446 121.300 0.006 0.000 2.355 97 W HA -0.115 4.561 4.660 0.027 0.000 0.309 97 W C 2.226 178.751 176.519 0.009 0.000 1.206 97 W CA 2.149 59.498 57.345 0.006 0.000 1.284 97 W CB -0.066 29.397 29.460 0.005 0.000 1.145 97 W HN -0.001 nan 8.180 nan 0.000 0.502 98 R N -0.337 120.368 120.500 0.340 0.000 2.096 98 R HA -0.163 4.191 4.340 0.024 0.000 0.235 98 R C 2.305 178.655 176.300 0.082 0.000 1.127 98 R CA 1.647 57.879 56.100 0.219 0.000 0.968 98 R CB -0.611 29.782 30.300 0.156 0.000 0.861 98 R HN 0.190 nan 8.270 nan 0.000 0.440 99 R N 1.193 121.727 120.500 0.057 0.000 2.081 99 R HA -0.112 4.243 4.340 0.024 0.000 0.235 99 R C 2.082 178.375 176.300 -0.012 0.000 1.131 99 R CA 1.434 57.549 56.100 0.025 0.000 0.960 99 R CB -0.218 30.098 30.300 0.027 0.000 0.856 99 R HN 0.182 nan 8.270 nan 0.000 0.436 100 I N 0.848 121.374 120.570 -0.074 0.000 2.226 100 I HA -0.284 3.900 4.170 0.024 0.000 0.245 100 I C 2.004 178.028 176.117 -0.156 0.000 1.100 100 I CA 0.818 62.036 61.300 -0.137 0.000 1.374 100 I CB -0.179 37.678 38.000 -0.237 0.000 1.057 100 I HN 0.217 nan 8.210 nan 0.000 0.413 101 I N 0.435 120.905 120.570 -0.166 0.000 2.315 101 I HA -0.258 3.926 4.170 0.024 0.000 0.248 101 I C 2.135 178.312 176.117 0.100 0.000 1.117 101 I CA 1.568 62.812 61.300 -0.093 0.000 1.404 101 I CB -1.343 36.656 38.000 -0.001 0.000 1.071 101 I HN 0.243 nan 8.210 nan 0.000 0.419 102 D N 0.812 121.292 120.400 0.133 0.000 2.097 102 D HA -0.118 4.536 4.640 0.024 0.000 0.195 102 D C 2.444 178.842 176.300 0.163 0.000 0.989 102 D CA 1.076 55.191 54.000 0.191 0.000 0.827 102 D CB -0.083 40.757 40.800 0.067 0.000 0.966 102 D HN 0.119 nan 8.370 nan 0.000 0.456 103 V N 1.326 121.285 119.914 0.075 0.000 2.283 103 V HA -0.178 3.957 4.120 0.024 0.000 0.243 103 V C 1.896 177.992 176.094 0.003 0.000 1.039 103 V CA 1.461 63.802 62.300 0.067 0.000 1.016 103 V CB -0.457 31.389 31.823 0.038 0.000 0.650 103 V HN 0.102 nan 8.190 nan 0.000 0.449 104 N N -0.227 118.405 118.700 -0.114 0.000 2.270 104 N HA -0.065 4.690 4.740 0.024 0.000 0.181 104 N C 1.400 176.583 175.510 -0.546 0.000 1.016 104 N CA 1.132 53.986 53.050 -0.326 0.000 0.870 104 N CB -0.073 38.211 38.487 -0.339 0.000 0.979 104 N HN 0.437 nan 8.380 nan 0.000 0.431 105 L N -1.552 119.471 121.223 -0.334 0.000 2.541 105 L HA 0.354 4.709 4.340 0.024 0.000 0.187 105 L C 1.409 178.096 176.870 -0.305 0.000 1.098 105 L CA 0.830 55.430 54.840 -0.400 0.000 0.846 105 L CB -0.686 41.108 42.059 -0.442 0.000 1.151 105 L HN -0.145 nan 8.230 nan 0.000 0.492 106 F N 0.745 120.580 119.950 -0.191 0.000 2.269 106 F HA 0.019 4.560 4.527 0.023 0.000 0.301 106 F C 2.379 178.036 175.800 -0.238 0.000 1.082 106 F CA 1.443 59.259 58.000 -0.306 0.000 1.360 106 F CB -1.007 37.774 39.000 -0.365 0.000 1.041 106 F HN 0.244 nan 8.300 nan 0.000 0.512 107 G N -1.019 107.882 108.800 0.168 0.000 2.418 107 G HA2 -0.270 3.704 3.960 0.024 0.000 0.217 107 G HA3 -0.270 3.704 3.960 0.024 0.000 0.217 107 G C 1.403 176.500 174.900 0.328 0.000 1.158 107 G CA 0.691 45.971 45.100 0.300 0.000 0.771 107 G HN 0.258 nan 8.290 nan 0.000 0.545 108 Y N -0.564 119.737 120.300 0.002 0.000 2.242 108 Y HA -0.037 4.526 4.550 0.022 0.000 0.291 108 Y C 2.424 178.302 175.900 -0.036 0.000 1.137 108 Y CA 0.187 58.271 58.100 -0.026 0.000 1.181 108 Y CB -1.084 37.337 38.460 -0.065 0.000 0.989 108 Y HN 0.382 nan 8.280 nan 0.000 0.527 109 Y N -0.665 119.607 120.300 -0.047 0.000 2.145 109 Y HA -0.333 4.231 4.550 0.023 0.000 0.286 109 Y C 2.058 177.909 175.900 -0.081 0.000 1.145 109 Y CA 1.684 59.686 58.100 -0.162 0.000 1.148 109 Y CB -0.838 37.407 38.460 -0.358 0.000 0.981 109 Y HN 0.018 nan 8.280 nan 0.000 0.507 110 Y N 0.230 120.544 120.300 0.023 0.000 2.114 110 Y HA -0.182 4.382 4.550 0.023 0.000 0.284 110 Y C 2.779 178.653 175.900 -0.045 0.000 1.143 110 Y CA 0.955 59.013 58.100 -0.070 0.000 1.135 110 Y CB -1.503 37.120 38.460 0.271 0.000 0.980 110 Y HN 0.267 nan 8.280 nan 0.000 0.499 111 A N -0.561 122.384 122.820 0.208 0.000 1.908 111 A HA -0.196 4.139 4.320 0.024 0.000 0.218 111 A C 2.488 180.065 177.584 -0.012 0.000 1.181 111 A CA 2.164 54.275 52.037 0.124 0.000 0.627 111 A CB -1.069 17.965 19.000 0.056 0.000 0.818 111 A HN 0.417 nan 8.150 nan 0.000 0.445 112 S N -0.622 115.013 115.700 -0.109 0.000 2.356 112 S HA -0.153 4.331 4.470 0.024 0.000 0.223 112 S C 2.010 176.441 174.600 -0.281 0.000 1.032 112 S CA 1.558 59.648 58.200 -0.184 0.000 1.005 112 S CB -0.262 62.834 63.200 -0.174 0.000 0.867 112 S HN 0.669 nan 8.310 nan 0.000 0.449 113 K N 0.371 120.501 120.400 -0.451 0.000 2.032 113 K HA -0.099 4.236 4.320 0.024 0.000 0.209 113 K C 1.573 177.846 176.600 -0.544 0.000 1.048 113 K CA 1.551 57.460 56.287 -0.629 0.000 0.927 113 K CB -0.245 31.626 32.500 -1.048 0.000 0.712 113 K HN 0.376 nan 8.250 nan 0.000 0.441 114 F N -0.199 119.663 119.950 -0.147 0.000 2.512 114 F HA 0.062 4.603 4.527 0.023 0.000 0.296 114 F C 2.234 177.977 175.800 -0.095 0.000 1.110 114 F CA 0.367 58.299 58.000 -0.114 0.000 1.446 114 F CB 0.087 39.062 39.000 -0.042 0.000 1.092 114 F HN 0.117 nan 8.300 nan 0.000 0.554 115 A N 0.321 123.178 122.820 0.062 0.000 1.935 115 A HA 0.006 4.340 4.320 0.024 0.000 0.214 115 A C 2.091 179.650 177.584 -0.041 0.000 1.178 115 A CA 0.649 52.731 52.037 0.075 0.000 0.640 115 A CB -0.793 18.225 19.000 0.030 0.000 0.825 115 A HN 0.322 nan 8.150 nan 0.000 0.447 116 I N 0.286 120.747 120.570 -0.181 0.000 2.145 116 I HA -0.233 3.951 4.170 0.024 0.000 0.244 116 I C -0.632 175.337 176.117 -0.246 0.000 1.075 116 I CA 1.728 62.856 61.300 -0.285 0.000 1.332 116 I CB -0.986 36.711 38.000 -0.505 0.000 1.033 116 I HN 0.215 nan 8.210 nan 0.000 0.410 117 P HA -0.174 nan 4.420 nan 0.000 0.218 117 P C 1.215 178.337 177.300 -0.296 0.000 1.148 117 P CA 1.618 64.529 63.100 -0.315 0.000 0.822 117 P CB -0.067 31.366 31.700 -0.445 0.000 0.784 118 Y N -1.879 118.312 120.300 -0.182 0.000 2.231 118 Y HA -0.020 4.544 4.550 0.024 0.000 0.294 118 Y C 2.489 178.393 175.900 0.008 0.000 1.120 118 Y CA 0.501 58.478 58.100 -0.204 0.000 1.141 118 Y CB -0.638 37.671 38.460 -0.251 0.000 1.022 118 Y HN -0.204 nan 8.280 nan 0.000 0.523 119 M N 0.346 120.028 119.600 0.137 0.000 2.149 119 M HA -0.203 4.291 4.480 0.024 0.000 0.261 119 M C 2.119 178.445 176.300 0.043 0.000 1.064 119 M CA 1.793 57.136 55.300 0.071 0.000 1.102 119 M CB -0.601 31.989 32.600 -0.017 0.000 1.369 119 M HN 0.418 nan 8.290 nan 0.000 0.408 120 I N -1.941 118.633 120.570 0.006 0.000 3.083 120 I HA -0.158 4.026 4.170 0.024 0.000 0.273 120 I C 1.654 177.803 176.117 0.054 0.000 1.297 120 I CA 1.161 62.473 61.300 0.021 0.000 1.452 120 I CB -0.413 37.598 38.000 0.019 0.000 1.078 120 I HN 0.192 nan 8.210 nan 0.000 0.484 121 R N 0.712 121.267 120.500 0.091 0.000 2.312 121 R HA 0.278 4.633 4.340 0.024 0.000 0.205 121 R C 0.628 177.005 176.300 0.127 0.000 0.904 121 R CA -0.054 56.119 56.100 0.121 0.000 1.052 121 R CB 0.263 30.675 30.300 0.186 0.000 1.014 121 R HN 0.337 nan 8.270 nan 0.000 0.503 122 S N 0.926 116.696 115.700 0.116 0.000 2.719 122 S HA 0.317 4.801 4.470 0.024 0.000 0.285 122 S C -0.031 174.596 174.600 0.044 0.000 1.137 122 S CA -0.880 57.370 58.200 0.083 0.000 1.012 122 S CB 0.912 64.163 63.200 0.086 0.000 1.134 122 S HN 0.247 nan 8.310 nan 0.000 0.544 123 R N 0.510 121.025 120.500 0.024 0.000 2.308 123 R HA 0.342 4.696 4.340 0.024 0.000 0.305 123 R C -1.297 175.005 176.300 0.004 0.000 1.053 123 R CA -0.444 55.664 56.100 0.014 0.000 0.957 123 R CB -0.176 30.130 30.300 0.010 0.000 1.022 123 R HN 0.525 nan 8.270 nan 0.000 0.461 124 D N 1.710 122.112 120.400 0.004 0.000 2.720 124 D HA -0.111 4.544 4.640 0.024 0.000 0.229 124 D C -1.893 174.394 176.300 -0.021 0.000 1.198 124 D CA 0.593 54.589 54.000 -0.007 0.000 0.639 124 D CB -0.858 39.935 40.800 -0.011 0.000 1.003 124 D HN 0.581 nan 8.370 nan 0.000 0.411 125 P HA 0.097 nan 4.420 nan 0.000 0.265 125 P C -0.240 177.029 177.300 -0.051 0.000 1.193 125 P CA 0.265 63.344 63.100 -0.034 0.000 0.765 125 P CB 1.376 33.062 31.700 -0.024 0.000 0.823 126 S N 3.054 118.711 115.700 -0.072 0.000 2.572 126 S HA 0.590 5.074 4.470 0.024 0.000 0.274 126 S C -0.872 173.668 174.600 -0.100 0.000 1.150 126 S CA -0.748 57.403 58.200 -0.083 0.000 0.944 126 S CB 0.513 63.660 63.200 -0.088 0.000 1.071 126 S HN 0.274 nan 8.310 nan 0.000 0.479 127 I N 3.967 124.477 120.570 -0.099 0.000 2.404 127 I HA 0.541 4.725 4.170 0.024 0.000 0.293 127 I C -0.882 175.175 176.117 -0.100 0.000 0.992 127 I CA -0.907 60.324 61.300 -0.115 0.000 1.149 127 I CB 2.060 39.987 38.000 -0.121 0.000 1.315 127 I HN 0.311 nan 8.210 nan 0.000 0.446 128 V N 5.760 125.609 119.914 -0.108 0.000 2.444 128 V HA 0.397 4.531 4.120 0.024 0.000 0.294 128 V C -0.455 175.568 176.094 -0.117 0.000 1.022 128 V CA -0.810 61.442 62.300 -0.081 0.000 0.850 128 V CB 1.694 33.494 31.823 -0.038 0.000 0.992 128 V HN 0.624 nan 8.190 nan 0.000 0.426 129 N N 4.486 123.135 118.700 -0.085 0.000 2.400 129 N HA 0.488 5.243 4.740 0.024 0.000 0.288 129 N C -0.714 174.812 175.510 0.028 0.000 1.024 129 N CA -0.596 52.407 53.050 -0.077 0.000 0.894 129 N CB 2.139 40.660 38.487 0.056 0.000 1.173 129 N HN 0.412 nan 8.380 nan 0.000 0.487 130 I N 1.248 121.864 120.570 0.078 0.000 2.322 130 I HA 0.109 4.294 4.170 0.024 0.000 0.292 130 I C 1.388 177.583 176.117 0.131 0.000 1.060 130 I CA 0.256 61.612 61.300 0.093 0.000 1.309 130 I CB 0.265 38.316 38.000 0.086 0.000 1.415 130 I HN 0.444 nan 8.210 nan 0.000 0.492 131 S N 4.843 120.539 115.700 -0.008 0.000 4.041 131 S HA 0.571 5.055 4.470 0.024 0.000 0.194 131 S C 0.278 174.802 174.600 -0.126 0.000 0.942 131 S CA 0.022 58.160 58.200 -0.103 0.000 1.642 131 S CB 0.977 64.082 63.200 -0.157 0.000 0.665 131 S HN 0.714 nan 8.310 nan 0.000 0.698 132 S N -1.498 114.092 115.700 -0.184 0.000 2.611 132 S HA 0.295 4.780 4.470 0.024 0.000 0.270 132 S C 0.103 174.592 174.600 -0.184 0.000 1.131 132 S CA 0.045 58.169 58.200 -0.126 0.000 0.826 132 S CB 0.838 64.018 63.200 -0.033 0.000 1.095 132 S HN 0.764 nan 8.310 nan 0.000 0.461 133 V N 2.934 122.792 119.914 -0.094 0.000 2.867 133 V HA -0.058 4.076 4.120 0.024 0.000 0.260 133 V C 1.786 177.925 176.094 0.075 0.000 1.099 133 V CA 2.266 64.579 62.300 0.023 0.000 1.122 133 V CB -0.601 31.286 31.823 0.106 0.000 0.708 133 V HN 0.834 nan 8.190 nan 0.000 0.490 134 Q N -0.397 119.421 119.800 0.029 0.000 2.466 134 Q HA 0.120 4.475 4.340 0.024 0.000 0.210 134 Q C 1.961 177.934 176.000 -0.045 0.000 0.961 134 Q CA 0.678 56.514 55.803 0.056 0.000 0.953 134 Q CB -0.076 28.745 28.738 0.137 0.000 1.011 134 Q HN 0.746 nan 8.270 nan 0.000 0.516 135 A N -0.374 122.330 122.820 -0.195 0.000 2.169 135 A HA 0.022 4.357 4.320 0.024 0.000 0.212 135 A C 1.776 179.096 177.584 -0.440 0.000 1.153 135 A CA 0.772 52.471 52.037 -0.564 0.000 0.756 135 A CB 0.362 19.157 19.000 -0.343 0.000 0.813 135 A HN 0.158 nan 8.150 nan 0.000 0.471 136 S N -1.044 114.631 115.700 -0.043 0.000 3.393 136 S HA 0.327 4.812 4.470 0.024 0.000 0.209 136 S C 0.476 175.129 174.600 0.089 0.000 0.897 136 S CA 0.324 58.556 58.200 0.053 0.000 0.825 136 S CB -0.161 63.090 63.200 0.085 0.000 0.898 136 S HN 0.554 nan 8.310 nan 0.000 0.615 137 I N 2.296 122.917 120.570 0.085 0.000 2.359 137 I HA 0.664 4.849 4.170 0.024 0.000 0.294 137 I C -0.507 175.660 176.117 0.082 0.000 0.987 137 I CA -0.949 60.392 61.300 0.068 0.000 1.225 137 I CB 0.916 38.937 38.000 0.033 0.000 1.366 137 I HN 0.325 nan 8.210 nan 0.000 0.466 138 I N 2.503 123.126 120.570 0.088 0.000 3.023 138 I HA 0.801 4.986 4.170 0.024 0.000 0.312 138 I C 0.188 176.347 176.117 0.070 0.000 1.056 138 I CA -0.470 60.890 61.300 0.100 0.000 1.033 138 I CB 2.322 40.401 38.000 0.131 0.000 1.233 138 I HN 0.747 nan 8.210 nan 0.000 0.462 139 T N -0.082 114.521 114.554 0.082 0.000 2.952 139 T HA 0.442 4.807 4.350 0.024 0.000 0.286 139 T C -0.351 174.401 174.700 0.085 0.000 1.024 139 T CA -0.860 61.277 62.100 0.062 0.000 1.029 139 T CB 1.637 70.529 68.868 0.039 0.000 1.094 139 T HN 0.808 nan 8.240 nan 0.000 0.515 140 K N 0.498 120.943 120.400 0.075 0.000 2.154 140 K HA 0.231 4.565 4.320 0.024 0.000 0.264 140 K C -0.003 176.669 176.600 0.121 0.000 1.008 140 K CA -0.420 55.918 56.287 0.085 0.000 0.937 140 K CB 0.181 32.719 32.500 0.063 0.000 1.002 140 K HN 0.740 nan 8.250 nan 0.000 0.469 141 N N 0.394 119.171 118.700 0.128 0.000 2.735 141 N HA -0.219 4.535 4.740 0.024 0.000 0.248 141 N C -1.028 174.614 175.510 0.220 0.000 1.083 141 N CA 1.145 54.294 53.050 0.166 0.000 0.703 141 N CB -1.318 37.266 38.487 0.161 0.000 1.005 141 N HN 0.587 nan 8.380 nan 0.000 0.550 142 A N -1.259 121.668 122.820 0.179 0.000 2.663 142 A HA 0.389 4.724 4.320 0.024 0.000 0.273 142 A C 1.422 179.077 177.584 0.117 0.000 0.932 142 A CA 0.628 52.750 52.037 0.142 0.000 1.055 142 A CB 0.390 19.494 19.000 0.173 0.000 1.206 142 A HN 0.207 nan 8.150 nan 0.000 0.485 143 S N 0.878 116.669 115.700 0.153 0.000 2.380 143 S HA -0.266 4.218 4.470 0.024 0.000 0.229 143 S C 2.227 176.845 174.600 0.029 0.000 1.050 143 S CA 2.602 60.931 58.200 0.215 0.000 1.100 143 S CB -0.303 63.177 63.200 0.467 0.000 0.984 143 S HN 1.242 nan 8.310 nan 0.000 0.434 144 A N -0.253 122.369 122.820 -0.329 0.000 1.902 144 A HA -0.052 4.282 4.320 0.024 0.000 0.217 144 A C 2.086 179.353 177.584 -0.528 0.000 1.181 144 A CA 1.808 53.206 52.037 -1.066 0.000 0.623 144 A CB -1.268 16.925 19.000 -1.345 0.000 0.818 144 A HN 0.791 nan 8.150 nan 0.000 0.443 145 Y N 0.580 120.653 120.300 -0.379 0.000 2.145 145 Y HA -0.183 4.384 4.550 0.029 0.000 0.286 145 Y C 2.399 178.194 175.900 -0.174 0.000 1.145 145 Y CA 2.021 59.960 58.100 -0.269 0.000 1.148 145 Y CB -0.391 37.930 38.460 -0.232 0.000 0.981 145 Y HN 0.061 nan 8.280 nan 0.000 0.507 146 V N -0.457 119.433 119.914 -0.041 0.000 2.343 146 V HA -0.336 3.798 4.120 0.024 0.000 0.247 146 V C 2.273 178.333 176.094 -0.057 0.000 1.051 146 V CA 2.439 64.730 62.300 -0.014 0.000 1.036 146 V CB -1.127 30.748 31.823 0.086 0.000 0.654 146 V HN 0.488 nan 8.190 nan 0.000 0.451 147 T N 0.375 114.845 114.554 -0.139 0.000 2.746 147 T HA -0.195 4.169 4.350 0.024 0.000 0.267 147 T C 2.140 176.732 174.700 -0.180 0.000 1.039 147 T CA 1.961 63.976 62.100 -0.142 0.000 1.142 147 T CB -0.382 68.426 68.868 -0.101 0.000 0.866 147 T HN 0.741 nan 8.240 nan 0.000 0.444 148 S N 1.528 117.039 115.700 -0.315 0.000 2.382 148 S HA -0.107 4.378 4.470 0.024 0.000 0.228 148 S C 1.983 176.370 174.600 -0.355 0.000 1.027 148 S CA 0.766 58.753 58.200 -0.356 0.000 0.991 148 S CB -0.266 62.676 63.200 -0.430 0.000 0.823 148 S HN 0.221 nan 8.310 nan 0.000 0.469 149 K N 0.796 120.964 120.400 -0.387 0.000 2.155 149 K HA 0.027 4.361 4.320 0.024 0.000 0.203 149 K C 1.991 178.472 176.600 -0.198 0.000 1.052 149 K CA 1.374 57.452 56.287 -0.348 0.000 0.948 149 K CB -0.737 31.506 32.500 -0.429 0.000 0.728 149 K HN 0.592 nan 8.250 nan 0.000 0.448 150 H N 0.579 119.531 119.070 -0.197 0.000 2.357 150 H HA 0.026 4.596 4.556 0.024 0.000 0.301 150 H C 1.908 177.158 175.328 -0.129 0.000 1.082 150 H CA 1.581 57.557 56.048 -0.121 0.000 1.342 150 H CB -0.126 29.586 29.762 -0.082 0.000 1.389 150 H HN 0.234 nan 8.280 nan 0.000 0.511 151 A N 0.269 123.065 122.820 -0.040 0.000 1.908 151 A HA -0.159 4.176 4.320 0.024 0.000 0.218 151 A C 2.568 180.069 177.584 -0.138 0.000 1.181 151 A CA 1.710 53.681 52.037 -0.110 0.000 0.627 151 A CB -0.934 17.956 19.000 -0.182 0.000 0.818 151 A HN 0.263 nan 8.150 nan 0.000 0.445 152 V N 0.616 120.420 119.914 -0.182 0.000 2.392 152 V HA -0.264 3.870 4.120 0.024 0.000 0.249 152 V C 2.417 178.469 176.094 -0.070 0.000 1.059 152 V CA 1.772 63.983 62.300 -0.148 0.000 1.051 152 V CB -0.653 31.047 31.823 -0.204 0.000 0.658 152 V HN 0.527 nan 8.190 nan 0.000 0.455 153 I N 0.952 121.473 120.570 -0.083 0.000 2.226 153 I HA -0.145 4.039 4.170 0.024 0.000 0.245 153 I C 2.642 178.737 176.117 -0.035 0.000 1.100 153 I CA 1.985 63.251 61.300 -0.057 0.000 1.374 153 I CB -1.960 35.997 38.000 -0.072 0.000 1.057 153 I HN 0.375 nan 8.210 nan 0.000 0.413 154 G N 0.972 109.749 108.800 -0.038 0.000 2.418 154 G HA2 -0.247 3.728 3.960 0.024 0.000 0.217 154 G HA3 -0.247 3.728 3.960 0.024 0.000 0.217 154 G C 1.769 176.651 174.900 -0.030 0.000 1.158 154 G CA 0.642 45.723 45.100 -0.031 0.000 0.771 154 G HN 0.330 nan 8.290 nan 0.000 0.545 155 L N 0.980 122.179 121.223 -0.040 0.000 2.046 155 L HA -0.020 4.334 4.340 0.024 0.000 0.208 155 L C 2.907 179.779 176.870 0.004 0.000 1.077 155 L CA 2.572 57.401 54.840 -0.018 0.000 0.747 155 L CB -0.952 41.095 42.059 -0.019 0.000 0.896 155 L HN 0.186 nan 8.230 nan 0.000 0.432 156 T N -0.295 114.260 114.554 0.002 0.000 2.652 156 T HA -0.214 4.150 4.350 0.024 0.000 0.267 156 T C 1.876 176.575 174.700 -0.002 0.000 1.039 156 T CA 1.928 64.029 62.100 0.001 0.000 1.153 156 T CB -0.176 68.689 68.868 -0.005 0.000 0.863 156 T HN 0.357 nan 8.240 nan 0.000 0.428 157 K N 1.281 121.677 120.400 -0.007 0.000 2.057 157 K HA -0.096 4.238 4.320 0.024 0.000 0.207 157 K C 2.841 179.439 176.600 -0.003 0.000 1.049 157 K CA 1.675 57.956 56.287 -0.010 0.000 0.931 157 K CB -0.254 32.239 32.500 -0.013 0.000 0.714 157 K HN 0.436 nan 8.250 nan 0.000 0.440 158 S N 1.256 116.958 115.700 0.003 0.000 2.368 158 S HA -0.121 4.364 4.470 0.024 0.000 0.224 158 S C 2.073 176.702 174.600 0.049 0.000 1.029 158 S CA 0.918 59.126 58.200 0.013 0.000 0.988 158 S CB -0.563 62.644 63.200 0.011 0.000 0.838 158 S HN 0.182 nan 8.310 nan 0.000 0.462 159 I N 2.372 122.986 120.570 0.073 0.000 2.226 159 I HA -0.142 4.043 4.170 0.024 0.000 0.245 159 I C 3.074 179.284 176.117 0.154 0.000 1.100 159 I CA 1.064 62.458 61.300 0.156 0.000 1.374 159 I CB -0.674 37.363 38.000 0.062 0.000 1.057 159 I HN 0.414 nan 8.210 nan 0.000 0.413 160 A N 0.678 123.533 122.820 0.058 0.000 1.883 160 A HA -0.240 4.094 4.320 0.024 0.000 0.217 160 A C 2.249 179.840 177.584 0.012 0.000 1.186 160 A CA 1.727 53.780 52.037 0.026 0.000 0.624 160 A CB -0.836 18.155 19.000 -0.014 0.000 0.822 160 A HN 0.384 nan 8.150 nan 0.000 0.444 161 L N -0.306 120.913 121.223 -0.007 0.000 2.109 161 L HA -0.084 4.271 4.340 0.024 0.000 0.207 161 L C 1.299 178.123 176.870 -0.077 0.000 1.086 161 L CA 2.222 57.039 54.840 -0.040 0.000 0.760 161 L CB -0.463 41.572 42.059 -0.041 0.000 0.910 161 L HN 0.306 nan 8.230 nan 0.000 0.437 162 D N -1.686 118.656 120.400 -0.096 0.000 2.277 162 D HA -0.109 4.546 4.640 0.024 0.000 0.208 162 D C 1.069 177.021 176.300 -0.580 0.000 0.962 162 D CA 1.190 55.005 54.000 -0.308 0.000 0.865 162 D CB 0.090 40.685 40.800 -0.343 0.000 0.939 162 D HN 0.452 nan 8.370 nan 0.000 0.510 163 Y N 0.074 120.350 120.300 -0.040 0.000 2.557 163 Y HA 0.433 4.997 4.550 0.025 0.000 0.247 163 Y C 0.804 176.683 175.900 -0.036 0.000 1.164 163 Y CA -0.563 57.514 58.100 -0.038 0.000 1.218 163 Y CB 0.351 38.785 38.460 -0.044 0.000 1.210 163 Y HN -0.199 nan 8.280 nan 0.000 0.529 164 A N 1.946 124.783 122.820 0.029 0.000 2.386 164 A HA 0.277 4.611 4.320 0.024 0.000 0.248 164 A C -1.094 176.489 177.584 -0.001 0.000 1.082 164 A CA -0.832 51.210 52.037 0.009 0.000 0.789 164 A CB -0.017 18.967 19.000 -0.027 0.000 1.025 164 A HN 0.205 nan 8.150 nan 0.000 0.490 165 P HA 0.024 nan 4.420 nan 0.000 0.257 165 P C 1.208 178.527 177.300 0.032 0.000 1.241 165 P CA -0.052 63.060 63.100 0.021 0.000 0.816 165 P CB 0.225 31.945 31.700 0.032 0.000 1.150 166 L N -0.231 121.017 121.223 0.043 0.000 2.046 166 L HA 0.088 4.443 4.340 0.024 0.000 0.208 166 L C 0.845 177.738 176.870 0.039 0.000 1.077 166 L CA 1.310 56.178 54.840 0.046 0.000 0.747 166 L CB -0.520 41.575 42.059 0.060 0.000 0.896 166 L HN 0.033 nan 8.230 nan 0.000 0.432 167 L N 0.201 121.457 121.223 0.054 0.000 2.362 167 L HA 0.402 4.756 4.340 0.024 0.000 0.271 167 L C -0.420 176.458 176.870 0.013 0.000 1.002 167 L CA -0.668 54.186 54.840 0.023 0.000 0.818 167 L CB 1.713 43.778 42.059 0.010 0.000 1.298 167 L HN 0.011 nan 8.230 nan 0.000 0.420 168 R N 3.168 123.654 120.500 -0.023 0.000 2.604 168 R HA 0.624 4.978 4.340 0.024 0.000 0.287 168 R C -1.490 174.782 176.300 -0.048 0.000 0.970 168 R CA -0.623 55.454 56.100 -0.039 0.000 0.946 168 R CB 1.887 32.149 30.300 -0.062 0.000 1.127 168 R HN 0.639 nan 8.270 nan 0.000 0.473 169 C N 2.733 122.007 119.300 -0.044 0.000 2.516 169 C HA 0.547 5.021 4.460 0.024 0.000 0.338 169 C C -1.351 173.613 174.990 -0.043 0.000 1.132 169 C CA -0.501 58.489 59.018 -0.046 0.000 1.310 169 C CB 0.437 28.160 27.740 -0.030 0.000 1.898 169 C HN 0.854 nan 8.230 nan 0.000 0.452 170 N N 2.459 121.132 118.700 -0.046 0.000 2.571 170 N HA 0.812 5.567 4.740 0.024 0.000 0.273 170 N C -1.027 174.465 175.510 -0.030 0.000 1.340 170 N CA -0.374 52.656 53.050 -0.034 0.000 0.789 170 N CB 2.275 40.742 38.487 -0.034 0.000 1.514 170 N HN 0.879 nan 8.380 nan 0.000 0.499 171 A N 0.258 123.064 122.820 -0.023 0.000 2.384 171 A HA 0.751 5.085 4.320 0.024 0.000 0.312 171 A C -0.905 176.651 177.584 -0.047 0.000 1.113 171 A CA -0.533 51.485 52.037 -0.032 0.000 0.779 171 A CB 1.261 20.235 19.000 -0.042 0.000 1.307 171 A HN 0.301 nan 8.150 nan 0.000 0.436 172 V N 0.029 119.906 119.914 -0.061 0.000 2.495 172 V HA 0.347 4.482 4.120 0.024 0.000 0.298 172 V C -0.687 175.305 176.094 -0.171 0.000 1.031 172 V CA -0.441 61.809 62.300 -0.083 0.000 0.871 172 V CB 1.406 33.210 31.823 -0.031 0.000 0.988 172 V HN 0.938 nan 8.190 nan 0.000 0.432 173 c N 7.057 125.464 118.600 -0.321 0.000 2.357 173 c HA 0.449 5.033 4.570 0.024 0.000 0.300 173 c C -2.434 171.467 174.090 -0.314 0.000 1.074 173 c CA -1.344 54.684 56.329 -0.501 0.000 1.566 173 c CB 0.030 41.749 42.510 -1.319 0.000 1.791 173 c HN 0.627 nan 8.230 nan 0.000 0.415 174 P HA 0.426 nan 4.420 nan 0.000 0.282 174 P C -0.099 177.208 177.300 0.012 0.000 1.249 174 P CA 0.167 63.247 63.100 -0.034 0.000 0.806 174 P CB 0.974 32.671 31.700 -0.006 0.000 0.984 175 A N 2.084 124.952 122.820 0.081 0.000 3.204 175 A HA 0.474 4.808 4.320 0.024 0.000 0.197 175 A C -0.122 177.542 177.584 0.133 0.000 1.915 175 A CA -0.037 52.089 52.037 0.148 0.000 0.878 175 A CB -0.987 18.187 19.000 0.290 0.000 1.868 175 A HN 0.460 nan 8.150 nan 0.000 0.685 176 T N 1.912 116.606 114.554 0.234 0.000 2.817 176 T HA 0.415 4.780 4.350 0.024 0.000 0.295 176 T C -0.185 174.502 174.700 -0.022 0.000 0.958 176 T CA 0.546 62.675 62.100 0.049 0.000 1.157 176 T CB -0.439 68.461 68.868 0.053 0.000 0.898 176 T HN 0.292 nan 8.240 nan 0.000 0.536 177 I N 2.538 123.108 120.570 -0.000 0.000 2.569 177 I HA 0.265 4.449 4.170 0.024 0.000 0.296 177 I C 0.342 176.472 176.117 0.022 0.000 1.028 177 I CA -1.186 60.115 61.300 0.001 0.000 1.082 177 I CB 1.771 39.779 38.000 0.013 0.000 1.264 177 I HN 0.519 nan 8.210 nan 0.000 0.429 178 D N 5.064 125.476 120.400 0.020 0.000 2.346 178 D HA 0.192 4.846 4.640 0.024 0.000 0.267 178 D C -0.105 176.220 176.300 0.041 0.000 1.320 178 D CA 0.519 54.541 54.000 0.037 0.000 0.951 178 D CB 0.387 41.201 40.800 0.022 0.000 1.079 178 D HN 0.763 nan 8.370 nan 0.000 0.509 179 T N 0.558 115.145 114.554 0.054 0.000 2.787 179 T HA 0.437 4.802 4.350 0.024 0.000 0.297 179 T C -2.299 172.439 174.700 0.064 0.000 1.221 179 T CA -1.363 60.770 62.100 0.054 0.000 1.006 179 T CB 1.803 70.701 68.868 0.050 0.000 1.328 179 T HN -0.156 nan 8.240 nan 0.000 0.509 180 P HA 0.015 nan 4.420 nan 0.000 0.218 180 P C 1.686 179.030 177.300 0.073 0.000 1.149 180 P CA 0.240 63.380 63.100 0.068 0.000 0.817 180 P CB 0.002 31.744 31.700 0.070 0.000 0.785 181 L N -0.551 120.711 121.223 0.065 0.000 2.046 181 L HA -0.128 4.226 4.340 0.024 0.000 0.208 181 L C 2.110 179.024 176.870 0.073 0.000 1.077 181 L CA 1.902 56.775 54.840 0.056 0.000 0.747 181 L CB -1.120 40.956 42.059 0.028 0.000 0.896 181 L HN -0.171 nan 8.230 nan 0.000 0.432 182 V N -0.321 119.641 119.914 0.080 0.000 2.548 182 V HA -0.152 3.983 4.120 0.024 0.000 0.249 182 V C 2.732 178.952 176.094 0.210 0.000 1.055 182 V CA 1.182 63.559 62.300 0.128 0.000 1.065 182 V CB -0.687 31.209 31.823 0.121 0.000 0.681 182 V HN 0.408 nan 8.190 nan 0.000 0.462 183 R N 0.462 121.048 120.500 0.143 0.000 2.075 183 R HA -0.140 4.214 4.340 0.024 0.000 0.232 183 R C 2.266 178.636 176.300 0.117 0.000 1.126 183 R CA 1.429 57.601 56.100 0.120 0.000 0.963 183 R CB -0.555 29.792 30.300 0.079 0.000 0.858 183 R HN 0.499 nan 8.270 nan 0.000 0.435 184 K N 0.690 121.158 120.400 0.114 0.000 2.057 184 K HA -0.061 4.274 4.320 0.024 0.000 0.206 184 K C 2.027 178.712 176.600 0.141 0.000 1.050 184 K CA 1.309 57.663 56.287 0.111 0.000 0.935 184 K CB -0.073 32.491 32.500 0.107 0.000 0.715 184 K HN 0.087 nan 8.250 nan 0.000 0.439 185 A N 1.233 124.162 122.820 0.182 0.000 1.883 185 A HA -0.163 4.171 4.320 0.024 0.000 0.217 185 A C 2.365 180.087 177.584 0.230 0.000 1.186 185 A CA 2.099 54.249 52.037 0.189 0.000 0.624 185 A CB -0.943 18.160 19.000 0.172 0.000 0.822 185 A HN 0.512 nan 8.150 nan 0.000 0.444 186 A N -0.632 122.378 122.820 0.316 0.000 1.902 186 A HA -0.178 4.156 4.320 0.024 0.000 0.217 186 A C 2.043 179.641 177.584 0.024 0.000 1.181 186 A CA 1.837 53.947 52.037 0.121 0.000 0.623 186 A CB -0.567 18.406 19.000 -0.046 0.000 0.818 186 A HN 0.680 nan 8.150 nan 0.000 0.443 187 E N -0.060 120.166 120.200 0.043 0.000 2.051 187 E HA -0.166 4.199 4.350 0.024 0.000 0.192 187 E C 1.825 178.437 176.600 0.020 0.000 0.991 187 E CA 1.162 57.575 56.400 0.022 0.000 0.799 187 E CB -0.240 29.482 29.700 0.036 0.000 0.748 187 E HN 0.625 nan 8.360 nan 0.000 0.449 188 L N 0.451 121.695 121.223 0.035 0.000 2.353 188 L HA -0.148 4.206 4.340 0.024 0.000 0.220 188 L C 2.486 179.349 176.870 -0.013 0.000 1.133 188 L CA 1.013 55.866 54.840 0.021 0.000 0.798 188 L CB -0.250 41.831 42.059 0.036 0.000 0.922 188 L HN 0.257 nan 8.230 nan 0.000 0.445 189 E N -0.163 120.027 120.200 -0.017 0.000 2.132 189 E HA -0.068 4.297 4.350 0.024 0.000 0.193 189 E C 1.672 178.254 176.600 -0.031 0.000 0.951 189 E CA 0.890 57.274 56.400 -0.026 0.000 0.843 189 E CB 0.554 30.253 29.700 -0.002 0.000 0.807 189 E HN 0.327 nan 8.360 nan 0.000 0.467 190 V N -2.506 117.382 119.914 -0.044 0.000 3.427 190 V HA 0.513 4.648 4.120 0.024 0.000 0.305 190 V C 0.502 176.574 176.094 -0.036 0.000 1.412 190 V CA 0.285 62.553 62.300 -0.052 0.000 1.086 190 V CB -0.039 31.730 31.823 -0.091 0.000 0.964 190 V HN 0.307 nan 8.190 nan 0.000 0.439 191 G N 1.411 110.198 108.800 -0.021 0.000 2.685 191 G HA2 -0.147 3.828 3.960 0.024 0.000 0.387 191 G HA3 -0.147 3.828 3.960 0.024 0.000 0.387 191 G C 0.459 175.353 174.900 -0.010 0.000 1.324 191 G CA 0.257 45.350 45.100 -0.012 0.000 0.878 191 G HN 1.422 nan 8.290 nan 0.000 0.527 192 S N -0.740 114.957 115.700 -0.004 0.000 2.562 192 S HA 0.138 4.622 4.470 0.024 0.000 0.221 192 S C 0.745 175.340 174.600 -0.008 0.000 0.975 192 S CA 1.231 59.430 58.200 -0.002 0.000 0.918 192 S CB 0.149 63.351 63.200 0.004 0.000 0.772 192 S HN 0.948 nan 8.310 nan 0.000 0.531 193 D N 4.175 124.567 120.400 -0.015 0.000 2.451 193 D HA 0.042 4.696 4.640 0.024 0.000 0.254 193 D C -0.946 175.340 176.300 -0.023 0.000 1.204 193 D CA -1.347 52.642 54.000 -0.018 0.000 0.896 193 D CB 1.290 42.076 40.800 -0.022 0.000 1.136 193 D HN 0.145 nan 8.370 nan 0.000 0.499 194 P HA -0.185 nan 4.420 nan 0.000 0.215 194 P C 1.646 178.930 177.300 -0.027 0.000 1.153 194 P CA 1.192 64.281 63.100 -0.018 0.000 0.853 194 P CB 0.163 31.856 31.700 -0.011 0.000 0.788 195 M N -1.289 118.295 119.600 -0.027 0.000 2.394 195 M HA -0.025 4.469 4.480 0.024 0.000 0.264 195 M C 2.432 178.705 176.300 -0.045 0.000 1.073 195 M CA 1.372 56.653 55.300 -0.031 0.000 1.111 195 M CB -0.360 32.226 32.600 -0.024 0.000 1.401 195 M HN -0.117 nan 8.290 nan 0.000 0.448 196 R N 0.370 120.840 120.500 -0.050 0.000 2.093 196 R HA 0.083 4.438 4.340 0.024 0.000 0.224 196 R C 2.062 178.302 176.300 -0.101 0.000 1.101 196 R CA 0.956 57.015 56.100 -0.068 0.000 0.979 196 R CB -0.173 30.092 30.300 -0.059 0.000 0.877 196 R HN 0.333 nan 8.270 nan 0.000 0.441 197 I N 0.939 121.456 120.570 -0.088 0.000 2.226 197 I HA -0.258 3.926 4.170 0.024 0.000 0.245 197 I C 2.473 178.511 176.117 -0.132 0.000 1.100 197 I CA 1.254 62.487 61.300 -0.112 0.000 1.374 197 I CB -0.198 37.766 38.000 -0.060 0.000 1.057 197 I HN 0.155 nan 8.210 nan 0.000 0.413 198 E N 1.804 121.951 120.200 -0.089 0.000 2.085 198 E HA -0.289 4.075 4.350 0.024 0.000 0.194 198 E C 2.087 178.626 176.600 -0.103 0.000 0.994 198 E CA 1.736 58.089 56.400 -0.077 0.000 0.801 198 E CB -0.203 29.468 29.700 -0.047 0.000 0.743 198 E HN 0.309 nan 8.360 nan 0.000 0.453 199 K N -0.109 120.225 120.400 -0.109 0.000 2.057 199 K HA -0.194 4.141 4.320 0.024 0.000 0.206 199 K C 2.095 178.577 176.600 -0.196 0.000 1.050 199 K CA 1.493 57.714 56.287 -0.111 0.000 0.935 199 K CB -0.128 32.318 32.500 -0.090 0.000 0.715 199 K HN -0.071 nan 8.250 nan 0.000 0.439 200 K N 1.170 121.388 120.400 -0.303 0.000 2.026 200 K HA -0.084 4.250 4.320 0.024 0.000 0.208 200 K C 1.903 178.031 176.600 -0.787 0.000 1.048 200 K CA 1.310 57.250 56.287 -0.580 0.000 0.929 200 K CB -0.227 31.877 32.500 -0.661 0.000 0.713 200 K HN 0.145 nan 8.250 nan 0.000 0.439 201 I N 0.494 120.764 120.570 -0.500 0.000 2.226 201 I HA -0.206 3.978 4.170 0.024 0.000 0.245 201 I C 2.355 178.408 176.117 -0.107 0.000 1.100 201 I CA 1.372 62.535 61.300 -0.229 0.000 1.374 201 I CB -1.474 36.491 38.000 -0.059 0.000 1.057 201 I HN 0.233 nan 8.210 nan 0.000 0.413 202 S N 0.371 115.994 115.700 -0.128 0.000 2.368 202 S HA -0.255 4.229 4.470 0.024 0.000 0.225 202 S C 2.045 176.618 174.600 -0.046 0.000 1.030 202 S CA 1.839 59.977 58.200 -0.102 0.000 0.999 202 S CB -0.209 62.972 63.200 -0.031 0.000 0.844 202 S HN 0.554 nan 8.310 nan 0.000 0.459 203 E N -0.597 119.586 120.200 -0.029 0.000 2.058 203 E HA -0.195 4.169 4.350 0.024 0.000 0.194 203 E C 1.791 178.501 176.600 0.183 0.000 0.997 203 E CA 1.550 57.986 56.400 0.059 0.000 0.801 203 E CB -0.335 29.309 29.700 -0.092 0.000 0.746 203 E HN 0.677 nan 8.360 nan 0.000 0.450 204 W N 0.564 121.906 121.300 0.070 0.000 2.358 204 W HA 0.004 4.666 4.660 0.003 0.000 0.303 204 W C 2.449 179.068 176.519 0.168 0.000 1.208 204 W CA 1.216 58.631 57.345 0.117 0.000 1.274 204 W CB -1.334 28.183 29.460 0.096 0.000 1.138 204 W HN 0.296 nan 8.180 nan 0.000 0.515 205 G N -0.602 108.326 108.800 0.212 0.000 2.418 205 G HA2 -0.252 3.723 3.960 0.024 0.000 0.217 205 G HA3 -0.252 3.723 3.960 0.024 0.000 0.217 205 G C 1.325 176.258 174.900 0.055 0.000 1.158 205 G CA 1.145 46.243 45.100 -0.003 0.000 0.771 205 G HN 0.275 nan 8.290 nan 0.000 0.545 206 H N 0.671 119.840 119.070 0.165 0.000 2.545 206 H HA 0.046 4.620 4.556 0.030 0.000 0.282 206 H C 2.213 177.633 175.328 0.153 0.000 1.020 206 H CA 1.015 57.141 56.048 0.129 0.000 1.243 206 H CB 0.282 30.092 29.762 0.080 0.000 1.377 206 H HN 0.389 nan 8.280 nan 0.000 0.581 207 E N 0.576 120.962 120.200 0.309 0.000 2.285 207 E HA -0.043 4.322 4.350 0.024 0.000 0.194 207 E C 0.075 176.752 176.600 0.128 0.000 0.997 207 E CA 0.266 56.786 56.400 0.199 0.000 0.845 207 E CB -0.013 29.792 29.700 0.174 0.000 0.782 207 E HN 0.559 nan 8.360 nan 0.000 0.491 208 H N 0.368 119.495 119.070 0.094 0.000 2.548 208 H HA 0.093 4.667 4.556 0.030 0.000 0.331 208 H C -1.521 173.846 175.328 0.066 0.000 1.093 208 H CA -1.842 54.246 56.048 0.067 0.000 1.367 208 H CB 0.809 30.603 29.762 0.053 0.000 1.455 208 H HN -0.176 nan 8.280 nan 0.000 0.519 209 P HA -0.185 nan 4.420 nan 0.000 0.217 209 P C 1.226 178.591 177.300 0.109 0.000 1.148 209 P CA 1.275 64.438 63.100 0.105 0.000 0.828 209 P CB 0.249 31.991 31.700 0.070 0.000 0.783 210 M N -1.552 118.120 119.600 0.120 0.000 2.700 210 M HA -0.042 4.452 4.480 0.024 0.000 0.249 210 M C 0.453 176.796 176.300 0.071 0.000 1.082 210 M CA 1.166 56.514 55.300 0.081 0.000 1.077 210 M CB -1.194 31.444 32.600 0.063 0.000 1.477 210 M HN 0.039 nan 8.290 nan 0.000 0.529 211 Q N 0.400 120.263 119.800 0.106 0.000 2.481 211 Q HA -0.203 4.152 4.340 0.024 0.000 0.258 211 Q C -0.184 175.788 176.000 -0.047 0.000 0.961 211 Q CA 1.119 56.981 55.803 0.098 0.000 1.121 211 Q CB -1.839 26.986 28.738 0.145 0.000 1.503 211 Q HN 0.830 nan 8.270 nan 0.000 0.544 212 R N -1.527 118.928 120.500 -0.075 0.000 2.712 212 R HA 0.714 5.069 4.340 0.024 0.000 0.272 212 R C -0.037 176.125 176.300 -0.230 0.000 1.032 212 R CA -0.783 55.226 56.100 -0.151 0.000 0.874 212 R CB 0.775 31.017 30.300 -0.097 0.000 1.256 212 R HN 0.082 nan 8.270 nan 0.000 0.468 213 I N -0.541 119.891 120.570 -0.230 0.000 2.970 213 I HA 0.652 4.837 4.170 0.024 0.000 0.310 213 I C 0.511 176.520 176.117 -0.180 0.000 1.010 213 I CA -0.652 60.460 61.300 -0.312 0.000 1.228 213 I CB 1.021 38.932 38.000 -0.148 0.000 1.433 213 I HN 0.721 nan 8.210 nan 0.000 0.573 214 G N 2.214 110.924 108.800 -0.150 0.000 2.562 214 G HA2 0.425 4.399 3.960 0.024 0.000 0.275 214 G HA3 0.425 4.399 3.960 0.024 0.000 0.275 214 G C -0.772 174.108 174.900 -0.034 0.000 1.196 214 G CA -0.876 44.184 45.100 -0.066 0.000 0.908 214 G HN 0.725 nan 8.290 nan 0.000 0.524 215 K N 1.273 121.662 120.400 -0.017 0.000 2.156 215 K HA 0.302 4.637 4.320 0.024 0.000 0.254 215 K C -1.847 174.755 176.600 0.004 0.000 0.950 215 K CA -1.686 54.599 56.287 -0.005 0.000 0.849 215 K CB 2.603 35.100 32.500 -0.004 0.000 1.100 215 K HN 0.067 nan 8.250 nan 0.000 0.434 216 P HA -0.214 nan 4.420 nan 0.000 0.216 216 P C 0.557 177.864 177.300 0.012 0.000 1.150 216 P CA 1.389 64.499 63.100 0.016 0.000 0.843 216 P CB 0.274 31.989 31.700 0.024 0.000 0.787 217 Q N -0.425 119.381 119.800 0.009 0.000 2.226 217 Q HA -0.158 4.197 4.340 0.024 0.000 0.204 217 Q C 1.932 177.933 176.000 0.001 0.000 0.975 217 Q CA 1.269 57.074 55.803 0.003 0.000 0.866 217 Q CB -0.728 28.012 28.738 0.003 0.000 0.915 217 Q HN 0.450 nan 8.270 nan 0.000 0.440 218 E N -0.356 119.845 120.200 0.003 0.000 2.152 218 E HA -0.098 4.267 4.350 0.024 0.000 0.192 218 E C 1.798 178.404 176.600 0.009 0.000 0.983 218 E CA 1.000 57.402 56.400 0.004 0.000 0.818 218 E CB 0.146 29.848 29.700 0.003 0.000 0.758 218 E HN 0.157 nan 8.360 nan 0.000 0.467 219 V N 1.314 121.233 119.914 0.009 0.000 2.379 219 V HA -0.190 3.945 4.120 0.024 0.000 0.245 219 V C 2.335 178.435 176.094 0.011 0.000 1.044 219 V CA 1.645 63.953 62.300 0.012 0.000 1.036 219 V CB -0.564 31.267 31.823 0.013 0.000 0.664 219 V HN 0.281 nan 8.190 nan 0.000 0.453 220 A N -0.195 122.626 122.820 0.001 0.000 1.940 220 A HA -0.218 4.116 4.320 0.024 0.000 0.219 220 A C 2.482 180.041 177.584 -0.041 0.000 1.176 220 A CA 2.261 54.284 52.037 -0.023 0.000 0.631 220 A CB -0.657 18.323 19.000 -0.033 0.000 0.814 220 A HN 0.505 nan 8.150 nan 0.000 0.446 221 S N -0.215 115.484 115.700 -0.002 0.000 2.368 221 S HA -0.056 4.429 4.470 0.024 0.000 0.225 221 S C 2.312 176.962 174.600 0.083 0.000 1.030 221 S CA 1.215 59.442 58.200 0.045 0.000 0.999 221 S CB -0.456 62.770 63.200 0.043 0.000 0.844 221 S HN 0.815 nan 8.310 nan 0.000 0.459 222 A N 1.031 123.888 122.820 0.061 0.000 1.902 222 A HA -0.030 4.304 4.320 0.024 0.000 0.217 222 A C 2.327 179.971 177.584 0.100 0.000 1.181 222 A CA 1.406 53.503 52.037 0.100 0.000 0.623 222 A CB -0.824 18.215 19.000 0.064 0.000 0.818 222 A HN 0.344 nan 8.150 nan 0.000 0.443 223 V N -0.137 119.800 119.914 0.038 0.000 2.295 223 V HA -0.235 3.900 4.120 0.024 0.000 0.246 223 V C 3.059 179.140 176.094 -0.023 0.000 1.049 223 V CA 1.909 64.230 62.300 0.035 0.000 1.024 223 V CB -1.256 30.611 31.823 0.074 0.000 0.648 223 V HN 0.607 nan 8.190 nan 0.000 0.447 224 A N -0.409 122.296 122.820 -0.191 0.000 1.902 224 A HA -0.251 4.083 4.320 0.024 0.000 0.217 224 A C 2.141 179.410 177.584 -0.524 0.000 1.181 224 A CA 2.089 53.872 52.037 -0.423 0.000 0.623 224 A CB -0.744 18.032 19.000 -0.373 0.000 0.818 224 A HN 0.567 nan 8.150 nan 0.000 0.443 225 F N 0.589 120.217 119.950 -0.536 0.000 2.069 225 F HA -0.169 4.372 4.527 0.023 0.000 0.298 225 F C 1.878 177.432 175.800 -0.410 0.000 1.113 225 F CA 1.934 59.526 58.000 -0.679 0.000 1.214 225 F CB -0.198 38.698 39.000 -0.173 0.000 0.978 225 F HN 0.137 nan 8.300 nan 0.000 0.474 226 L N 0.069 121.080 121.223 -0.353 0.000 2.191 226 L HA -0.159 4.196 4.340 0.024 0.000 0.212 226 L C 2.671 179.365 176.870 -0.293 0.000 1.103 226 L CA 0.928 55.554 54.840 -0.357 0.000 0.769 226 L CB -0.987 41.014 42.059 -0.097 0.000 0.908 226 L HN 0.312 nan 8.230 nan 0.000 0.438 227 A N -0.445 122.253 122.820 -0.203 0.000 2.016 227 A HA -0.021 4.313 4.320 0.024 0.000 0.217 227 A C 1.559 179.045 177.584 -0.163 0.000 1.162 227 A CA 0.738 52.719 52.037 -0.092 0.000 0.662 227 A CB -0.300 18.798 19.000 0.164 0.000 0.812 227 A HN 0.447 nan 8.150 nan 0.000 0.450 228 S N -1.101 114.392 115.700 -0.345 0.000 2.624 228 S HA 0.295 4.780 4.470 0.024 0.000 0.263 228 S C 0.908 175.354 174.600 -0.256 0.000 1.287 228 S CA -0.579 57.428 58.200 -0.321 0.000 0.990 228 S CB 0.556 63.390 63.200 -0.610 0.000 0.950 228 S HN 0.305 nan 8.310 nan 0.000 0.561 229 R N 0.873 121.302 120.500 -0.119 0.000 2.237 229 R HA 0.030 4.384 4.340 0.024 0.000 0.219 229 R C 1.727 177.984 176.300 -0.072 0.000 1.080 229 R CA 0.713 56.773 56.100 -0.067 0.000 0.995 229 R CB -0.804 29.496 30.300 -0.000 0.000 0.875 229 R HN 0.741 nan 8.270 nan 0.000 0.462 230 E N 0.380 120.521 120.200 -0.099 0.000 2.265 230 E HA -0.094 4.270 4.350 0.024 0.000 0.196 230 E C 0.810 177.295 176.600 -0.193 0.000 0.996 230 E CA 1.010 57.396 56.400 -0.023 0.000 0.832 230 E CB 0.107 29.913 29.700 0.177 0.000 0.756 230 E HN 0.184 nan 8.360 nan 0.000 0.491 231 A N 1.249 123.799 122.820 -0.450 0.000 2.577 231 A HA 0.117 4.451 4.320 0.024 0.000 0.280 231 A C 1.824 179.309 177.584 -0.166 0.000 1.331 231 A CA 0.225 51.995 52.037 -0.446 0.000 0.935 231 A CB -0.268 18.265 19.000 -0.780 0.000 1.082 231 A HN 0.151 nan 8.150 nan 0.000 0.525 232 S N -1.046 114.616 115.700 -0.063 0.000 2.440 232 S HA -0.143 4.341 4.470 0.024 0.000 0.240 232 S C 0.958 175.637 174.600 0.132 0.000 1.014 232 S CA 1.301 59.514 58.200 0.022 0.000 0.980 232 S CB -0.525 62.702 63.200 0.045 0.000 0.775 232 S HN 0.586 nan 8.310 nan 0.000 0.499 233 F N 1.126 121.053 119.950 -0.038 0.000 2.708 233 F HA 0.540 5.081 4.527 0.024 0.000 0.300 233 F C -0.344 175.449 175.800 -0.011 0.000 1.118 233 F CA -0.929 57.062 58.000 -0.015 0.000 1.307 233 F CB 0.480 39.482 39.000 0.004 0.000 0.986 233 F HN 0.038 nan 8.300 nan 0.000 0.522 234 I N 0.775 121.316 120.570 -0.047 0.000 2.382 234 I HA 0.326 4.510 4.170 0.024 0.000 0.286 234 I C -0.171 175.877 176.117 -0.115 0.000 1.002 234 I CA -0.329 60.922 61.300 -0.083 0.000 1.135 234 I CB 1.776 39.758 38.000 -0.030 0.000 1.288 234 I HN -0.107 nan 8.210 nan 0.000 0.448 235 T N 3.305 117.777 114.554 -0.137 0.000 2.932 235 T HA 0.546 4.911 4.350 0.024 0.000 0.318 235 T C 0.426 175.075 174.700 -0.085 0.000 1.265 235 T CA 0.385 62.422 62.100 -0.106 0.000 1.036 235 T CB 1.567 70.366 68.868 -0.114 0.000 1.209 235 T HN 0.945 nan 8.240 nan 0.000 0.484 236 G N 2.042 110.809 108.800 -0.054 0.000 2.162 236 G HA2 -0.200 3.775 3.960 0.024 0.000 0.260 236 G HA3 -0.200 3.775 3.960 0.024 0.000 0.260 236 G C 0.334 175.221 174.900 -0.022 0.000 0.976 236 G CA 0.735 45.812 45.100 -0.038 0.000 0.655 236 G HN 0.997 nan 8.290 nan 0.000 0.533 237 T N -1.058 113.488 114.554 -0.013 0.000 2.948 237 T HA 0.581 4.945 4.350 0.024 0.000 0.285 237 T C -0.004 174.713 174.700 0.029 0.000 1.019 237 T CA 0.179 62.289 62.100 0.016 0.000 1.013 237 T CB 1.624 70.510 68.868 0.029 0.000 1.117 237 T HN 0.728 nan 8.240 nan 0.000 0.533 238 c N 3.666 122.308 118.600 0.069 0.000 2.345 238 c HA 0.736 5.321 4.570 0.024 0.000 0.323 238 c C -0.545 173.619 174.090 0.123 0.000 1.276 238 c CA -0.992 55.364 56.329 0.045 0.000 1.543 238 c CB -0.354 42.151 42.510 -0.008 0.000 2.211 238 c HN 0.809 nan 8.230 nan 0.000 0.493 239 L N 7.219 128.479 121.223 0.062 0.000 2.261 239 L HA 0.444 4.799 4.340 0.024 0.000 0.289 239 L C -0.882 176.026 176.870 0.064 0.000 1.059 239 L CA 0.070 54.980 54.840 0.116 0.000 0.816 239 L CB -0.001 42.121 42.059 0.106 0.000 1.191 239 L HN 0.695 nan 8.230 nan 0.000 0.431 240 Y N 4.364 124.673 120.300 0.015 0.000 2.393 240 Y HA 0.326 4.891 4.550 0.025 0.000 0.338 240 Y C 0.413 176.325 175.900 0.020 0.000 1.029 240 Y CA -0.258 57.850 58.100 0.013 0.000 1.239 240 Y CB 1.040 39.503 38.460 0.005 0.000 1.170 240 Y HN 0.306 nan 8.280 nan 0.000 0.515 241 V N 4.386 124.345 119.914 0.076 0.000 2.225 241 V HA 0.105 4.239 4.120 0.024 0.000 0.264 241 V C -0.355 175.794 176.094 0.091 0.000 1.067 241 V CA -0.461 61.880 62.300 0.068 0.000 0.903 241 V CB 0.292 32.132 31.823 0.028 0.000 1.136 241 V HN 0.862 nan 8.190 nan 0.000 0.456 242 D N 1.240 121.726 120.400 0.145 0.000 2.540 242 D HA 0.174 4.829 4.640 0.024 0.000 0.229 242 D C 1.422 177.856 176.300 0.224 0.000 1.250 242 D CA 0.293 54.405 54.000 0.186 0.000 0.817 242 D CB 0.575 41.504 40.800 0.213 0.000 1.060 242 D HN 0.514 nan 8.370 nan 0.000 0.508 243 G N 0.353 109.248 108.800 0.159 0.000 2.212 243 G HA2 -0.122 3.852 3.960 0.024 0.000 0.267 243 G HA3 -0.122 3.852 3.960 0.024 0.000 0.267 243 G C 1.261 176.243 174.900 0.137 0.000 1.002 243 G CA 0.734 45.924 45.100 0.151 0.000 0.729 243 G HN 1.465 nan 8.290 nan 0.000 0.517 244 G N -1.862 107.001 108.800 0.104 0.000 2.175 244 G HA2 -0.163 3.812 3.960 0.024 0.000 0.244 244 G HA3 -0.163 3.812 3.960 0.024 0.000 0.244 244 G C 1.138 176.056 174.900 0.029 0.000 0.982 244 G CA 0.951 46.086 45.100 0.059 0.000 0.641 244 G HN 1.463 nan 8.290 nan 0.000 0.527 245 L N 2.140 123.375 121.223 0.021 0.000 2.042 245 L HA -0.012 4.343 4.340 0.024 0.000 0.210 245 L C 2.963 179.804 176.870 -0.048 0.000 1.076 245 L CA 3.349 58.138 54.840 -0.085 0.000 0.749 245 L CB -0.477 41.440 42.059 -0.237 0.000 0.893 245 L HN 0.798 nan 8.230 nan 0.000 0.432 246 S N -0.896 114.800 115.700 -0.008 0.000 2.507 246 S HA -0.097 4.388 4.470 0.024 0.000 0.235 246 S C 1.632 176.192 174.600 -0.066 0.000 0.988 246 S CA 0.874 59.053 58.200 -0.035 0.000 0.944 246 S CB -0.902 62.257 63.200 -0.069 0.000 0.762 246 S HN 0.645 nan 8.310 nan 0.000 0.526 247 I N -1.970 118.569 120.570 -0.052 0.000 4.018 247 I HA 0.430 4.614 4.170 0.024 0.000 0.337 247 I C 0.574 176.674 176.117 -0.028 0.000 1.327 247 I CA -0.739 60.532 61.300 -0.048 0.000 1.100 247 I CB 0.136 38.109 38.000 -0.046 0.000 1.025 247 I HN 0.008 nan 8.210 nan 0.000 0.396 248 R N 2.706 123.192 120.500 -0.024 0.000 2.229 248 R HA 0.686 5.040 4.340 0.024 0.000 0.328 248 R C -0.412 175.880 176.300 -0.012 0.000 1.009 248 R CA -0.278 55.814 56.100 -0.014 0.000 0.864 248 R CB 1.116 31.410 30.300 -0.011 0.000 1.085 248 R HN 0.344 nan 8.270 nan 0.000 0.453 249 A N 5.653 128.469 122.820 -0.006 0.000 2.331 249 A HA 0.367 4.702 4.320 0.024 0.000 0.283 249 A C -1.821 175.765 177.584 0.003 0.000 1.142 249 A CA -1.500 50.536 52.037 -0.002 0.000 0.812 249 A CB 0.552 19.551 19.000 -0.001 0.000 1.074 249 A HN 0.762 nan 8.150 nan 0.000 0.497 250 P HA 0.163 nan 4.420 nan 0.000 0.243 250 P C -0.697 176.610 177.300 0.013 0.000 1.668 250 P CA 0.268 63.376 63.100 0.013 0.000 0.898 250 P CB -0.258 31.451 31.700 0.016 0.000 1.637 251 I N 0.877 121.453 120.570 0.010 0.000 2.355 251 I HA 0.125 4.309 4.170 0.024 0.000 0.288 251 I C 1.167 177.289 176.117 0.009 0.000 0.999 251 I CA -0.874 60.431 61.300 0.009 0.000 1.163 251 I CB 1.508 39.512 38.000 0.006 0.000 1.316 251 I HN 0.007 nan 8.210 nan 0.000 0.454 252 S N 5.064 120.770 115.700 0.009 0.000 2.584 252 S HA 0.598 5.083 4.470 0.024 0.000 0.270 252 S C 0.265 174.869 174.600 0.006 0.000 1.346 252 S CA -0.381 57.824 58.200 0.008 0.000 1.018 252 S CB 1.097 64.301 63.200 0.007 0.000 0.899 252 S HN 0.737 nan 8.310 nan 0.000 0.542 253 T N -1.556 113.001 114.554 0.006 0.000 2.883 253 T HA 0.687 5.051 4.350 0.024 0.000 0.296 253 T C -3.166 171.537 174.700 0.004 0.000 1.117 253 T CA -1.598 60.505 62.100 0.005 0.000 1.006 253 T CB -0.041 68.830 68.868 0.005 0.000 1.191 253 T HN 0.524 nan 8.240 nan 0.000 0.508 254 P HA 0.499 nan 4.420 nan 0.000 0.268 254 P C -0.501 176.801 177.300 0.003 0.000 1.205 254 P CA -0.080 63.022 63.100 0.003 0.000 0.771 254 P CB 0.553 32.254 31.700 0.002 0.000 0.858 255 E N 0.000 120.202 120.200 0.003 0.000 2.725 255 E HA 0.000 4.364 4.350 0.024 0.000 0.291 255 E CA 0.000 56.402 56.400 0.003 0.000 0.976 255 E CB 0.000 29.701 29.700 0.003 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440