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_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 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.545 174.900 -0.592 0.000 0.946 1 G CA 0.000 44.836 45.100 -0.440 0.000 0.502 2 F N 1.924 121.877 119.950 0.004 0.000 2.325 2 F HA 0.362 4.900 4.527 0.018 0.000 0.369 2 F C 1.722 177.533 175.800 0.019 0.000 1.095 2 F CA -0.169 57.841 58.000 0.018 0.000 1.082 2 F CB 1.974 40.984 39.000 0.017 0.000 1.289 2 F HN 0.534 nan 8.300 nan 0.000 0.462 3 S N 0.218 115.990 115.700 0.120 0.000 2.420 3 S HA -0.264 4.218 4.470 0.020 0.000 0.237 3 S C 1.653 176.313 174.600 0.099 0.000 1.023 3 S CA 1.716 59.967 58.200 0.085 0.000 0.991 3 S CB -0.402 62.828 63.200 0.051 0.000 0.792 3 S HN 0.738 nan 8.310 nan 0.000 0.488 4 D N 1.578 122.053 120.400 0.125 0.000 2.312 4 D HA -0.074 4.578 4.640 0.020 0.000 0.211 4 D C 1.839 178.196 176.300 0.095 0.000 0.964 4 D CA 0.535 54.591 54.000 0.093 0.000 0.877 4 D CB -0.415 40.431 40.800 0.078 0.000 0.924 4 D HN 0.500 nan 8.370 nan 0.000 0.515 5 L N -0.099 121.207 121.223 0.139 0.000 2.478 5 L HA 0.046 4.398 4.340 0.020 0.000 0.223 5 L C 1.656 178.600 176.870 0.124 0.000 1.140 5 L CA -0.174 54.758 54.840 0.154 0.000 0.842 5 L CB -0.326 41.874 42.059 0.235 0.000 0.953 5 L HN -0.111 nan 8.230 nan 0.000 0.452 6 R N 1.053 121.612 120.500 0.098 0.000 2.522 6 R HA -0.094 4.258 4.340 0.020 0.000 0.284 6 R C 0.161 176.493 176.300 0.054 0.000 1.032 6 R CA 0.443 56.587 56.100 0.074 0.000 1.049 6 R CB 0.205 30.540 30.300 0.059 0.000 0.956 6 R HN 0.154 nan 8.270 nan 0.000 0.422 7 D N 0.993 121.422 120.400 0.048 0.000 2.978 7 D HA -0.186 4.465 4.640 0.020 0.000 0.205 7 D C -0.766 175.540 176.300 0.011 0.000 1.093 7 D CA 1.385 55.404 54.000 0.031 0.000 1.006 7 D CB -0.480 40.336 40.800 0.028 0.000 1.116 7 D HN 0.616 nan 8.370 nan 0.000 0.419 8 K N 0.418 120.824 120.400 0.010 0.000 2.237 8 K HA 0.389 4.720 4.320 0.020 0.000 0.270 8 K C 0.224 176.772 176.600 -0.086 0.000 1.015 8 K CA -0.420 55.852 56.287 -0.025 0.000 0.949 8 K CB 1.475 33.968 32.500 -0.011 0.000 0.976 8 K HN -0.174 nan 8.250 nan 0.000 0.472 9 V N 3.703 123.539 119.914 -0.130 0.000 2.432 9 V HA 0.119 4.250 4.120 0.020 0.000 0.271 9 V C -0.170 175.766 176.094 -0.264 0.000 1.046 9 V CA -0.486 61.672 62.300 -0.236 0.000 0.945 9 V CB 1.057 32.741 31.823 -0.232 0.000 0.992 9 V HN 0.398 nan 8.190 nan 0.000 0.471 10 V N 6.987 126.699 119.914 -0.336 0.000 2.444 10 V HA 0.503 4.635 4.120 0.020 0.000 0.294 10 V C -0.159 175.710 176.094 -0.375 0.000 1.022 10 V CA -0.446 61.594 62.300 -0.434 0.000 0.850 10 V CB 1.886 33.294 31.823 -0.691 0.000 0.992 10 V HN 0.659 nan 8.190 nan 0.000 0.426 11 I N 4.929 125.306 120.570 -0.322 0.000 2.377 11 I HA 0.570 4.751 4.170 0.020 0.000 0.293 11 I C -0.731 175.242 176.117 -0.240 0.000 0.987 11 I CA -0.760 60.400 61.300 -0.234 0.000 1.185 11 I CB 1.963 39.864 38.000 -0.165 0.000 1.341 11 I HN 0.275 nan 8.210 nan 0.000 0.455 12 V N 4.249 124.048 119.914 -0.190 0.000 2.525 12 V HA 0.338 4.469 4.120 0.020 0.000 0.299 12 V C 0.195 176.229 176.094 -0.100 0.000 1.034 12 V CA -0.663 61.537 62.300 -0.166 0.000 0.863 12 V CB 1.980 33.698 31.823 -0.175 0.000 0.999 12 V HN 0.861 nan 8.190 nan 0.000 0.423 13 T N 0.521 115.020 114.554 -0.091 0.000 2.922 13 T HA 0.577 4.939 4.350 0.020 0.000 0.285 13 T C 0.958 175.656 174.700 -0.004 0.000 1.005 13 T CA 0.308 62.386 62.100 -0.037 0.000 1.061 13 T CB 1.427 70.272 68.868 -0.038 0.000 1.007 13 T HN 2.069 nan 8.240 nan 0.000 0.502 14 G N 0.913 109.733 108.800 0.034 0.000 2.338 14 G HA2 0.013 3.984 3.960 0.020 0.000 0.296 14 G HA3 0.013 3.984 3.960 0.020 0.000 0.296 14 G C 0.517 175.450 174.900 0.055 0.000 1.040 14 G CA -0.017 45.113 45.100 0.050 0.000 1.004 14 G HN 1.592 nan 8.290 nan 0.000 0.509 15 A N -0.539 122.320 122.820 0.065 0.000 2.545 15 A HA 0.688 5.020 4.320 0.020 0.000 0.277 15 A C 1.847 179.522 177.584 0.152 0.000 1.301 15 A CA 1.206 53.267 52.037 0.040 0.000 0.935 15 A CB 0.171 19.110 19.000 -0.101 0.000 1.093 15 A HN 0.650 nan 8.150 nan 0.000 0.519 16 S N -0.460 115.346 115.700 0.177 0.000 2.528 16 S HA 0.327 4.809 4.470 0.020 0.000 0.219 16 S C 0.427 175.123 174.600 0.160 0.000 0.985 16 S CA 0.493 58.810 58.200 0.195 0.000 0.914 16 S CB -0.145 63.158 63.200 0.171 0.000 0.776 16 S HN 0.723 nan 8.310 nan 0.000 0.526 17 M N -1.430 118.251 119.600 0.135 0.000 2.773 17 M HA 0.481 4.973 4.480 0.020 0.000 0.270 17 M C 0.274 176.627 176.300 0.089 0.000 1.238 17 M CA 0.211 55.577 55.300 0.110 0.000 0.832 17 M CB 1.005 33.672 32.600 0.111 0.000 1.672 17 M HN 0.307 nan 8.290 nan 0.000 0.480 18 G N 1.851 110.696 108.800 0.076 0.000 2.614 18 G HA2 -0.320 3.652 3.960 0.020 0.000 0.303 18 G HA3 -0.320 3.652 3.960 0.020 0.000 0.303 18 G C 0.546 175.479 174.900 0.055 0.000 1.270 18 G CA 0.721 45.859 45.100 0.064 0.000 0.988 18 G HN 0.829 nan 8.290 nan 0.000 0.551 19 I N 1.659 122.260 120.570 0.050 0.000 2.208 19 I HA -0.120 4.062 4.170 0.020 0.000 0.245 19 I C 3.110 179.247 176.117 0.033 0.000 1.097 19 I CA 1.994 63.318 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 0.644 nan 8.210 nan 0.000 0.413 20 G N 0.392 109.212 108.800 0.035 0.000 2.440 20 G HA2 -0.296 3.676 3.960 0.020 0.000 0.218 20 G HA3 -0.296 3.676 3.960 0.020 0.000 0.218 20 G C 1.768 176.657 174.900 -0.018 0.000 1.154 20 G CA 0.832 45.939 45.100 0.012 0.000 0.767 20 G HN 0.297 nan 8.290 nan 0.000 0.552 21 R N 0.441 120.953 120.500 0.020 0.000 2.075 21 R HA 0.124 4.476 4.340 0.020 0.000 0.232 21 R C 2.839 179.144 176.300 0.008 0.000 1.126 21 R CA 1.380 57.495 56.100 0.025 0.000 0.963 21 R CB -0.361 30.013 30.300 0.123 0.000 0.858 21 R HN 0.264 nan 8.270 nan 0.000 0.435 22 A N 0.798 123.635 122.820 0.028 0.000 1.972 22 A HA -0.112 4.220 4.320 0.020 0.000 0.219 22 A C 2.093 179.684 177.584 0.013 0.000 1.169 22 A CA 1.262 53.316 52.037 0.028 0.000 0.635 22 A CB -0.436 18.581 19.000 0.028 0.000 0.810 22 A HN 0.364 nan 8.150 nan 0.000 0.446 23 I N -0.418 120.161 120.570 0.015 0.000 2.202 23 I HA -0.243 3.938 4.170 0.020 0.000 0.242 23 I C 2.979 179.163 176.117 0.112 0.000 1.091 23 I CA 1.011 62.350 61.300 0.066 0.000 1.368 23 I CB -0.350 37.705 38.000 0.093 0.000 1.058 23 I HN 0.346 nan 8.210 nan 0.000 0.410 24 A N 0.469 123.248 122.820 -0.068 0.000 1.902 24 A HA -0.228 4.103 4.320 0.020 0.000 0.217 24 A C 2.206 179.732 177.584 -0.098 0.000 1.181 24 A CA 1.697 53.591 52.037 -0.239 0.000 0.623 24 A CB -0.610 17.835 19.000 -0.925 0.000 0.818 24 A HN 0.434 nan 8.150 nan 0.000 0.443 25 E N -1.002 119.172 120.200 -0.042 0.000 2.110 25 E HA -0.232 4.130 4.350 0.020 0.000 0.193 25 E C 2.280 178.922 176.600 0.068 0.000 0.988 25 E CA 1.288 57.744 56.400 0.093 0.000 0.804 25 E CB -0.114 29.656 29.700 0.116 0.000 0.745 25 E HN 0.486 nan 8.360 nan 0.000 0.458 26 R N 0.661 121.172 120.500 0.019 0.000 2.075 26 R HA -0.112 4.240 4.340 0.020 0.000 0.232 26 R C 1.795 178.052 176.300 -0.072 0.000 1.126 26 R CA 1.429 57.496 56.100 -0.056 0.000 0.963 26 R CB -0.722 29.489 30.300 -0.147 0.000 0.858 26 R HN 0.121 nan 8.270 nan 0.000 0.435 27 F N -0.483 119.468 119.950 0.002 0.000 2.234 27 F HA -0.108 4.430 4.527 0.018 0.000 0.299 27 F C 2.241 178.051 175.800 0.017 0.000 1.087 27 F CA 1.069 59.071 58.000 0.003 0.000 1.340 27 F CB -0.176 38.799 39.000 -0.042 0.000 1.031 27 F HN -0.146 nan 8.300 nan 0.000 0.500 28 V N -0.155 119.875 119.914 0.193 0.000 2.343 28 V HA -0.280 3.852 4.120 0.020 0.000 0.247 28 V C 1.767 177.926 176.094 0.109 0.000 1.051 28 V CA 1.944 64.336 62.300 0.152 0.000 1.036 28 V CB -0.496 31.433 31.823 0.177 0.000 0.654 28 V HN 0.242 nan 8.190 nan 0.000 0.451 29 D N -0.203 120.246 120.400 0.082 0.000 2.218 29 D HA -0.115 4.537 4.640 0.020 0.000 0.204 29 D C 2.044 178.370 176.300 0.044 0.000 0.976 29 D CA 0.778 54.807 54.000 0.050 0.000 0.853 29 D CB -0.129 40.686 40.800 0.025 0.000 0.939 29 D HN 0.449 nan 8.370 nan 0.000 0.481 30 E N -0.275 119.960 120.200 0.058 0.000 2.502 30 E HA 0.099 4.460 4.350 0.020 0.000 0.194 30 E C 1.338 177.993 176.600 0.091 0.000 1.062 30 E CA 0.455 56.898 56.400 0.072 0.000 0.867 30 E CB 0.385 30.142 29.700 0.095 0.000 0.888 30 E HN 0.316 nan 8.360 nan 0.000 0.510 31 G N 1.409 110.263 108.800 0.089 0.000 2.141 31 G HA2 -0.260 3.712 3.960 0.020 0.000 0.242 31 G HA3 -0.260 3.712 3.960 0.020 0.000 0.242 31 G C 0.440 175.393 174.900 0.087 0.000 0.982 31 G CA 0.484 45.632 45.100 0.080 0.000 0.662 31 G HN 0.260 nan 8.290 nan 0.000 0.527 32 S N -0.230 115.541 115.700 0.119 0.000 2.624 32 S HA 0.526 5.008 4.470 0.020 0.000 0.263 32 S C 0.435 175.059 174.600 0.040 0.000 1.287 32 S CA -0.231 58.021 58.200 0.087 0.000 0.990 32 S CB 1.055 64.339 63.200 0.140 0.000 0.950 32 S HN 0.393 nan 8.310 nan 0.000 0.561 33 K N 1.616 121.994 120.400 -0.037 0.000 2.292 33 K HA 0.435 4.767 4.320 0.020 0.000 0.270 33 K C -1.340 175.133 176.600 -0.213 0.000 1.062 33 K CA -0.341 55.889 56.287 -0.095 0.000 0.916 33 K CB 0.908 33.327 32.500 -0.135 0.000 1.166 33 K HN 0.220 nan 8.250 nan 0.000 0.458 34 V N 5.019 124.869 119.914 -0.106 0.000 2.435 34 V HA 0.425 4.557 4.120 0.020 0.000 0.290 34 V C -0.235 175.818 176.094 -0.069 0.000 1.030 34 V CA -0.906 61.324 62.300 -0.117 0.000 0.881 34 V CB 1.149 32.957 31.823 -0.024 0.000 0.983 34 V HN 0.538 nan 8.190 nan 0.000 0.445 35 I N 3.580 124.071 120.570 -0.131 0.000 2.466 35 I HA 0.403 4.584 4.170 0.020 0.000 0.289 35 I C -0.566 175.544 176.117 -0.011 0.000 1.026 35 I CA -0.295 60.985 61.300 -0.033 0.000 1.078 35 I CB 1.888 39.829 38.000 -0.097 0.000 1.249 35 I HN 0.577 nan 8.210 nan 0.000 0.429 36 D N 7.154 127.625 120.400 0.119 0.000 2.232 36 D HA 0.409 5.061 4.640 0.020 0.000 0.242 36 D C -1.038 175.314 176.300 0.087 0.000 1.093 36 D CA -0.102 53.974 54.000 0.128 0.000 0.845 36 D CB 0.923 41.939 40.800 0.360 0.000 1.124 36 D HN 0.396 nan 8.370 nan 0.000 0.467 37 L N 3.849 125.093 121.223 0.034 0.000 2.276 37 L HA 0.477 4.829 4.340 0.020 0.000 0.286 37 L C -0.127 176.774 176.870 0.052 0.000 1.024 37 L CA -0.538 54.302 54.840 -0.000 0.000 0.826 37 L CB 0.892 42.945 42.059 -0.010 0.000 1.211 37 L HN 0.535 nan 8.230 nan 0.000 0.422 38 S N 1.849 117.601 115.700 0.087 0.000 2.588 38 S HA 0.441 4.923 4.470 0.020 0.000 0.269 38 S C 0.349 175.039 174.600 0.149 0.000 1.157 38 S CA -0.936 57.336 58.200 0.120 0.000 0.824 38 S CB 1.383 64.689 63.200 0.177 0.000 1.126 38 S HN 0.587 nan 8.310 nan 0.000 0.464 39 I N -1.702 118.889 120.570 0.035 0.000 3.251 39 I HA 0.325 4.507 4.170 0.020 0.000 0.277 39 I C 0.391 176.631 176.117 0.204 0.000 1.268 39 I CA 0.094 61.429 61.300 0.059 0.000 1.449 39 I CB -0.572 37.402 38.000 -0.044 0.000 1.083 39 I HN 0.546 nan 8.210 nan 0.000 0.464 40 H N 1.338 120.496 119.070 0.147 0.000 2.499 40 H HA 0.327 4.894 4.556 0.017 0.000 0.340 40 H C -0.834 174.467 175.328 -0.045 0.000 1.148 40 H CA -1.094 54.995 56.048 0.067 0.000 1.215 40 H CB 1.673 31.462 29.762 0.044 0.000 1.529 40 H HN 0.047 nan 8.280 nan 0.000 0.510 41 D N 3.344 123.727 120.400 -0.028 0.000 2.317 41 D HA 0.029 4.681 4.640 0.020 0.000 0.252 41 D C -1.450 174.708 176.300 -0.237 0.000 1.174 41 D CA -2.207 51.589 54.000 -0.340 0.000 0.866 41 D CB 1.275 41.974 40.800 -0.168 0.000 1.127 41 D HN 0.371 nan 8.370 nan 0.000 0.467 42 P HA 0.094 nan 4.420 nan 0.000 0.242 42 P C 0.841 178.066 177.300 -0.124 0.000 1.197 42 P CA 0.451 63.483 63.100 -0.114 0.000 0.765 42 P CB 0.145 31.820 31.700 -0.042 0.000 0.936 43 G N 1.138 109.845 108.800 -0.154 0.000 2.547 43 G HA2 -0.264 3.707 3.960 0.020 0.000 0.271 43 G HA3 -0.264 3.707 3.960 0.020 0.000 0.271 43 G C -0.326 174.499 174.900 -0.125 0.000 1.209 43 G CA -0.317 44.716 45.100 -0.111 0.000 0.959 43 G HN 0.369 nan 8.290 nan 0.000 0.563 44 E N 1.864 122.007 120.200 -0.095 0.000 2.415 44 E HA 0.510 4.872 4.350 0.020 0.000 0.260 44 E C 0.406 176.915 176.600 -0.151 0.000 1.016 44 E CA 1.049 57.389 56.400 -0.099 0.000 0.924 44 E CB 0.235 29.899 29.700 -0.060 0.000 0.961 44 E HN 1.587 nan 8.360 nan 0.000 0.459 45 A N 4.309 126.992 122.820 -0.228 0.000 2.589 45 A HA 0.389 4.720 4.320 0.020 0.000 0.296 45 A C -0.174 177.213 177.584 -0.328 0.000 1.062 45 A CA -0.738 51.061 52.037 -0.397 0.000 0.686 45 A CB 0.953 19.407 19.000 -0.911 0.000 1.282 45 A HN 0.407 nan 8.150 nan 0.000 0.404 46 K N 0.135 120.417 120.400 -0.198 0.000 2.525 46 K HA 0.179 4.511 4.320 0.020 0.000 0.192 46 K C -0.201 176.435 176.600 0.059 0.000 1.029 46 K CA 0.861 57.135 56.287 -0.021 0.000 1.029 46 K CB -0.557 31.991 32.500 0.080 0.000 0.814 46 K HN 0.638 nan 8.250 nan 0.000 0.503 47 Y N -2.104 118.231 120.300 0.058 0.000 2.562 47 Y HA 0.588 5.148 4.550 0.016 0.000 0.343 47 Y C -0.371 175.579 175.900 0.083 0.000 1.025 47 Y CA -2.138 55.999 58.100 0.063 0.000 1.082 47 Y CB 0.818 39.312 38.460 0.058 0.000 1.264 47 Y HN -0.243 nan 8.280 nan 0.000 0.478 48 D N 0.767 121.321 120.400 0.257 0.000 2.344 48 D HA 0.143 4.795 4.640 0.020 0.000 0.244 48 D C -0.720 175.766 176.300 0.309 0.000 1.134 48 D CA 0.365 54.495 54.000 0.217 0.000 0.930 48 D CB 0.427 41.354 40.800 0.212 0.000 1.175 48 D HN 0.785 nan 8.370 nan 0.000 0.437 49 H N 0.309 119.463 119.070 0.141 0.000 2.894 49 H HA 0.462 5.031 4.556 0.021 0.000 0.367 49 H C -1.487 173.907 175.328 0.109 0.000 1.144 49 H CA -0.584 55.548 56.048 0.140 0.000 1.180 49 H CB 0.871 30.702 29.762 0.115 0.000 1.758 49 H HN 0.256 nan 8.280 nan 0.000 0.541 50 I N 3.117 123.289 120.570 -0.663 0.000 2.498 50 I HA 0.063 4.244 4.170 0.020 0.000 0.290 50 I C -0.243 175.468 176.117 -0.676 0.000 1.032 50 I CA -0.910 60.090 61.300 -0.501 0.000 1.073 50 I CB 2.263 40.170 38.000 -0.154 0.000 1.251 50 I HN 0.552 nan 8.210 nan 0.000 0.426 51 E N 5.291 125.258 120.200 -0.387 0.000 2.328 51 E HA 0.192 4.553 4.350 0.020 0.000 0.265 51 E C -1.265 175.286 176.600 -0.081 0.000 1.057 51 E CA 0.223 56.553 56.400 -0.116 0.000 0.916 51 E CB 0.646 30.354 29.700 0.013 0.000 0.993 51 E HN 0.609 nan 8.360 nan 0.000 0.446 52 C N 5.423 124.701 119.300 -0.037 0.000 2.931 52 C HA 0.377 4.849 4.460 0.020 0.000 0.370 52 C C -1.677 173.318 174.990 0.009 0.000 1.071 52 C CA -0.936 58.069 59.018 -0.023 0.000 1.266 52 C CB 1.212 28.930 27.740 -0.037 0.000 1.691 52 C HN 0.816 nan 8.230 nan 0.000 0.511 53 D N 3.228 123.636 120.400 0.013 0.000 2.359 53 D HA 0.270 4.922 4.640 0.020 0.000 0.230 53 D C 1.319 177.656 176.300 0.061 0.000 1.118 53 D CA -0.169 53.849 54.000 0.031 0.000 0.844 53 D CB 1.645 42.459 40.800 0.025 0.000 1.059 53 D HN 0.700 nan 8.370 nan 0.000 0.493 54 V N 2.096 122.067 119.914 0.095 0.000 2.867 54 V HA -0.138 3.994 4.120 0.020 0.000 0.260 54 V C 1.632 177.893 176.094 0.278 0.000 1.099 54 V CA 2.004 64.405 62.300 0.168 0.000 1.122 54 V CB -1.551 30.377 31.823 0.175 0.000 0.708 54 V HN 0.685 nan 8.190 nan 0.000 0.490 55 T N -2.867 111.821 114.554 0.224 0.000 3.107 55 T HA 0.129 4.491 4.350 0.020 0.000 0.249 55 T C 0.746 175.545 174.700 0.165 0.000 1.096 55 T CA 0.209 62.496 62.100 0.311 0.000 1.012 55 T CB -0.557 68.437 68.868 0.209 0.000 0.977 55 T HN 0.497 nan 8.240 nan 0.000 0.527 56 N N 2.430 121.154 118.700 0.039 0.000 2.546 56 N HA 0.261 5.013 4.740 0.020 0.000 0.238 56 N C -1.904 173.490 175.510 -0.192 0.000 0.984 56 N CA -2.313 50.688 53.050 -0.083 0.000 0.935 56 N CB 2.197 40.658 38.487 -0.044 0.000 1.122 56 N HN 0.013 nan 8.380 nan 0.000 0.510 57 P HA -0.121 nan 4.420 nan 0.000 0.216 57 P C 0.447 177.553 177.300 -0.323 0.000 1.150 57 P CA 1.131 64.003 63.100 -0.381 0.000 0.843 57 P CB 0.616 32.047 31.700 -0.449 0.000 0.787 58 D N -0.306 119.949 120.400 -0.242 0.000 2.117 58 D HA -0.143 4.509 4.640 0.020 0.000 0.197 58 D C 2.320 178.496 176.300 -0.208 0.000 0.987 58 D CA 1.075 54.941 54.000 -0.224 0.000 0.829 58 D CB -0.567 40.150 40.800 -0.139 0.000 0.961 58 D HN 0.287 nan 8.370 nan 0.000 0.460 59 Q N -0.086 119.623 119.800 -0.151 0.000 2.083 59 Q HA -0.069 4.283 4.340 0.020 0.000 0.198 59 Q C 2.296 178.227 176.000 -0.115 0.000 0.969 59 Q CA 0.644 56.382 55.803 -0.110 0.000 0.838 59 Q CB 0.196 28.894 28.738 -0.066 0.000 0.900 59 Q HN 0.125 nan 8.270 nan 0.000 0.436 60 V N 1.230 121.074 119.914 -0.116 0.000 2.261 60 V HA -0.301 3.831 4.120 0.020 0.000 0.246 60 V C 2.265 178.260 176.094 -0.165 0.000 1.047 60 V CA 2.066 64.331 62.300 -0.059 0.000 1.015 60 V CB -0.535 31.345 31.823 0.096 0.000 0.642 60 V HN 0.337 nan 8.190 nan 0.000 0.446 61 K N 0.284 120.387 120.400 -0.496 0.000 2.063 61 K HA -0.201 4.131 4.320 0.020 0.000 0.208 61 K C 2.156 178.603 176.600 -0.255 0.000 1.048 61 K CA 1.700 57.600 56.287 -0.645 0.000 0.928 61 K CB -0.369 31.452 32.500 -1.132 0.000 0.713 61 K HN 0.421 nan 8.250 nan 0.000 0.442 62 A N 0.396 123.093 122.820 -0.204 0.000 1.933 62 A HA -0.116 4.216 4.320 0.020 0.000 0.218 62 A C 2.162 179.723 177.584 -0.037 0.000 1.175 62 A CA 1.975 53.951 52.037 -0.102 0.000 0.628 62 A CB -0.565 18.375 19.000 -0.099 0.000 0.814 62 A HN 0.369 nan 8.150 nan 0.000 0.444 63 S N -0.237 115.440 115.700 -0.039 0.000 2.368 63 S HA -0.067 4.415 4.470 0.020 0.000 0.224 63 S C 1.766 176.393 174.600 0.045 0.000 1.029 63 S CA 1.368 59.579 58.200 0.018 0.000 0.988 63 S CB -0.432 62.763 63.200 -0.007 0.000 0.838 63 S HN 0.541 nan 8.310 nan 0.000 0.462 64 I N 1.690 122.265 120.570 0.008 0.000 2.394 64 I HA -0.168 4.014 4.170 0.020 0.000 0.251 64 I C 1.773 177.844 176.117 -0.076 0.000 1.136 64 I CA 0.958 62.258 61.300 0.000 0.000 1.425 64 I CB -0.309 37.736 38.000 0.074 0.000 1.079 64 I HN 0.188 nan 8.210 nan 0.000 0.425 65 D N -0.325 120.049 120.400 -0.042 0.000 2.123 65 D HA -0.220 4.432 4.640 0.020 0.000 0.200 65 D C 1.969 178.273 176.300 0.007 0.000 0.976 65 D CA 1.327 55.289 54.000 -0.063 0.000 0.831 65 D CB -0.373 40.434 40.800 0.012 0.000 0.974 65 D HN 0.415 nan 8.370 nan 0.000 0.469 66 H N 0.830 119.879 119.070 -0.036 0.000 2.387 66 H HA -0.006 4.561 4.556 0.019 0.000 0.299 66 H C 2.042 177.384 175.328 0.022 0.000 1.090 66 H CA 1.223 57.262 56.048 -0.015 0.000 1.332 66 H CB -0.325 29.427 29.762 -0.017 0.000 1.386 66 H HN 0.088 nan 8.280 nan 0.000 0.516 67 I N -0.950 119.571 120.570 -0.081 0.000 2.233 67 I HA -0.188 3.994 4.170 0.020 0.000 0.243 67 I C 2.017 178.141 176.117 0.012 0.000 1.093 67 I CA 1.094 62.378 61.300 -0.027 0.000 1.380 67 I CB -0.354 37.640 38.000 -0.009 0.000 1.067 67 I HN 0.225 nan 8.210 nan 0.000 0.413 68 F N 2.062 121.865 119.950 -0.246 0.000 2.146 68 F HA -0.184 4.354 4.527 0.019 0.000 0.298 68 F C 2.442 178.123 175.800 -0.198 0.000 1.096 68 F CA 1.687 59.506 58.000 -0.301 0.000 1.275 68 F CB -0.113 38.442 39.000 -0.742 0.000 1.008 68 F HN -0.174 nan 8.300 nan 0.000 0.480 69 K N -0.117 120.268 120.400 -0.026 0.000 2.148 69 K HA -0.194 4.138 4.320 0.020 0.000 0.204 69 K C 2.077 178.560 176.600 -0.194 0.000 1.050 69 K CA 1.504 57.749 56.287 -0.069 0.000 0.942 69 K CB -0.276 32.234 32.500 0.017 0.000 0.724 69 K HN 0.423 nan 8.250 nan 0.000 0.446 70 E N -0.082 119.956 120.200 -0.271 0.000 2.076 70 E HA -0.139 4.223 4.350 0.020 0.000 0.190 70 E C 1.218 177.501 176.600 -0.529 0.000 0.979 70 E CA 1.032 57.174 56.400 -0.431 0.000 0.807 70 E CB 0.139 29.441 29.700 -0.664 0.000 0.761 70 E HN 0.325 nan 8.360 nan 0.000 0.454 71 Y N -1.240 118.897 120.300 -0.271 0.000 2.509 71 Y HA 0.261 4.824 4.550 0.020 0.000 0.270 71 Y C 1.660 177.381 175.900 -0.298 0.000 1.103 71 Y CA 0.587 58.543 58.100 -0.240 0.000 1.278 71 Y CB 1.200 39.536 38.460 -0.206 0.000 1.087 71 Y HN 0.271 nan 8.280 nan 0.000 0.542 72 G N 0.264 108.853 108.800 -0.352 0.000 2.195 72 G HA2 -0.237 3.735 3.960 0.020 0.000 0.246 72 G HA3 -0.237 3.735 3.960 0.020 0.000 0.246 72 G C 0.226 174.705 174.900 -0.700 0.000 0.984 72 G CA 0.326 45.107 45.100 -0.531 0.000 0.633 72 G HN 0.695 nan 8.290 nan 0.000 0.525 73 S N -1.402 113.987 115.700 -0.517 0.000 2.643 73 S HA 0.730 5.212 4.470 0.020 0.000 0.266 73 S C -1.298 173.284 174.600 -0.029 0.000 1.130 73 S CA -0.526 57.541 58.200 -0.221 0.000 0.817 73 S CB 1.766 64.917 63.200 -0.082 0.000 1.107 73 S HN 1.021 nan 8.310 nan 0.000 0.471 74 I N 1.466 122.097 120.570 0.101 0.000 2.529 74 I HA 0.376 4.558 4.170 0.020 0.000 0.284 74 I C 0.109 176.231 176.117 0.008 0.000 1.088 74 I CA -0.484 60.836 61.300 0.033 0.000 1.062 74 I CB 2.291 40.343 38.000 0.086 0.000 1.218 74 I HN 0.728 nan 8.210 nan 0.000 0.442 75 S N 3.405 119.070 115.700 -0.058 0.000 2.499 75 S HA 0.272 4.754 4.470 0.020 0.000 0.225 75 S C 0.349 174.888 174.600 -0.101 0.000 1.050 75 S CA 0.204 58.368 58.200 -0.061 0.000 0.928 75 S CB 0.747 63.912 63.200 -0.059 0.000 0.803 75 S HN 0.374 nan 8.310 nan 0.000 0.506 76 V N 2.398 122.214 119.914 -0.163 0.000 2.686 76 V HA 0.577 4.709 4.120 0.020 0.000 0.306 76 V C -1.376 174.571 176.094 -0.244 0.000 1.065 76 V CA -0.835 61.335 62.300 -0.217 0.000 0.894 76 V CB 1.917 33.541 31.823 -0.330 0.000 1.004 76 V HN 0.232 nan 8.190 nan 0.000 0.424 77 L N 5.924 127.023 121.223 -0.206 0.000 2.349 77 L HA 0.777 5.129 4.340 0.020 0.000 0.278 77 L C -0.863 175.877 176.870 -0.215 0.000 0.996 77 L CA -0.141 54.577 54.840 -0.202 0.000 0.825 77 L CB 1.917 43.882 42.059 -0.157 0.000 1.243 77 L HN 0.435 nan 8.230 nan 0.000 0.412 78 V N 5.392 125.166 119.914 -0.234 0.000 2.313 78 V HA 0.463 4.595 4.120 0.020 0.000 0.278 78 V C -0.205 175.730 176.094 -0.265 0.000 1.017 78 V CA -0.704 61.469 62.300 -0.211 0.000 0.823 78 V CB 1.081 32.812 31.823 -0.153 0.000 1.010 78 V HN 0.731 nan 8.190 nan 0.000 0.443 79 N N 3.934 122.386 118.700 -0.413 0.000 2.408 79 N HA 0.198 4.950 4.740 0.020 0.000 0.257 79 N C 0.545 175.657 175.510 -0.663 0.000 1.064 79 N CA 0.090 52.696 53.050 -0.740 0.000 0.952 79 N CB 1.628 39.279 38.487 -1.393 0.000 1.093 79 N HN 0.788 nan 8.380 nan 0.000 0.490 80 N N 1.298 119.826 118.700 -0.286 0.000 2.324 80 N HA 0.070 4.822 4.740 0.020 0.000 0.235 80 N C -0.244 175.363 175.510 0.161 0.000 1.162 80 N CA -0.216 52.833 53.050 -0.001 0.000 0.834 80 N CB 0.258 38.738 38.487 -0.011 0.000 1.354 80 N HN 0.476 nan 8.380 nan 0.000 0.471 81 A N 0.269 123.170 122.820 0.134 0.000 2.591 81 A HA 0.473 4.805 4.320 0.020 0.000 0.244 81 A C 0.679 178.383 177.584 0.201 0.000 1.031 81 A CA 1.037 53.165 52.037 0.151 0.000 0.767 81 A CB -0.777 18.296 19.000 0.121 0.000 0.942 81 A HN 0.505 nan 8.150 nan 0.000 0.514 82 G N 0.662 109.532 108.800 0.117 0.000 2.600 82 G HA2 0.672 4.644 3.960 0.020 0.000 0.293 82 G HA3 0.672 4.644 3.960 0.020 0.000 0.293 82 G C -0.823 174.116 174.900 0.065 0.000 1.408 82 G CA -0.092 45.053 45.100 0.076 0.000 0.782 82 G HN 1.673 nan 8.290 nan 0.000 0.482 83 I N -3.368 117.237 120.570 0.058 0.000 3.181 83 I HA 0.931 5.113 4.170 0.020 0.000 0.311 83 I C -1.540 174.601 176.117 0.040 0.000 1.287 83 I CA -1.096 60.226 61.300 0.037 0.000 0.958 83 I CB 2.717 40.721 38.000 0.007 0.000 1.294 83 I HN 0.672 nan 8.210 nan 0.000 0.467 84 E N 1.630 121.783 120.200 -0.080 0.000 2.347 84 E HA 0.597 4.959 4.350 0.020 0.000 0.285 84 E C -1.747 174.604 176.600 -0.416 0.000 0.925 84 E CA -0.460 55.784 56.400 -0.260 0.000 0.779 84 E CB 2.151 31.540 29.700 -0.518 0.000 1.233 84 E HN 0.913 nan 8.360 nan 0.000 0.414 85 S N 1.994 117.394 115.700 -0.499 0.000 2.627 85 S HA 0.656 5.138 4.470 0.020 0.000 0.283 85 S C -1.199 173.015 174.600 -0.644 0.000 1.127 85 S CA -0.773 57.141 58.200 -0.477 0.000 0.863 85 S CB 0.811 63.919 63.200 -0.155 0.000 1.121 85 S HN 0.406 nan 8.310 nan 0.000 0.479 86 Y N -0.279 120.026 120.300 0.009 0.000 2.487 86 Y HA 0.854 5.412 4.550 0.014 0.000 0.337 86 Y C 0.857 176.787 175.900 0.051 0.000 1.076 86 Y CA -0.096 58.017 58.100 0.022 0.000 1.115 86 Y CB 2.228 40.695 38.460 0.011 0.000 1.235 86 Y HN 1.331 nan 8.280 nan 0.000 0.468 87 G N 1.439 110.370 108.800 0.219 0.000 2.368 87 G HA2 0.172 4.144 3.960 0.020 0.000 0.301 87 G HA3 0.172 4.144 3.960 0.020 0.000 0.301 87 G C -1.878 173.117 174.900 0.159 0.000 1.640 87 G CA -1.345 43.853 45.100 0.164 0.000 0.941 87 G HN 0.413 nan 8.290 nan 0.000 0.695 88 K N 0.661 121.135 120.400 0.124 0.000 2.168 88 K HA 0.311 4.643 4.320 0.020 0.000 0.258 88 K C 1.594 178.259 176.600 0.109 0.000 1.010 88 K CA -0.563 55.790 56.287 0.110 0.000 0.929 88 K CB 1.816 34.360 32.500 0.073 0.000 0.998 88 K HN 0.455 nan 8.250 nan 0.000 0.479 89 I N 1.676 122.302 120.570 0.094 0.000 2.479 89 I HA -0.318 3.864 4.170 0.020 0.000 0.258 89 I C 1.409 177.513 176.117 -0.021 0.000 1.165 89 I CA 1.595 62.908 61.300 0.022 0.000 1.422 89 I CB 0.213 38.188 38.000 -0.042 0.000 1.087 89 I HN 0.588 nan 8.210 nan 0.000 0.441 90 E N 0.366 120.570 120.200 0.007 0.000 2.112 90 E HA -0.123 4.239 4.350 0.020 0.000 0.190 90 E C 2.358 178.968 176.600 0.015 0.000 0.979 90 E CA 1.470 57.870 56.400 -0.001 0.000 0.814 90 E CB -0.184 29.519 29.700 0.005 0.000 0.762 90 E HN 0.661 nan 8.360 nan 0.000 0.460 91 S N 0.025 115.750 115.700 0.041 0.000 2.427 91 S HA 0.061 4.542 4.470 0.020 0.000 0.224 91 S C 1.323 175.961 174.600 0.064 0.000 1.047 91 S CA -0.177 58.053 58.200 0.049 0.000 0.953 91 S CB -0.124 63.111 63.200 0.058 0.000 0.824 91 S HN 0.142 nan 8.310 nan 0.000 0.502 92 M N 3.953 123.610 119.600 0.095 0.000 2.248 92 M HA 0.159 4.651 4.480 0.020 0.000 0.345 92 M C 0.246 176.609 176.300 0.104 0.000 1.243 92 M CA -0.152 55.222 55.300 0.124 0.000 1.090 92 M CB 0.530 33.255 32.600 0.208 0.000 1.683 92 M HN 0.543 nan 8.290 nan 0.000 0.450 93 S N 5.064 120.820 115.700 0.094 0.000 2.579 93 S HA 0.103 4.584 4.470 0.020 0.000 0.275 93 S C 0.960 175.622 174.600 0.104 0.000 1.345 93 S CA -0.581 57.663 58.200 0.073 0.000 1.031 93 S CB 0.838 64.076 63.200 0.063 0.000 0.892 93 S HN 0.931 nan 8.310 nan 0.000 0.529 94 M N 2.276 121.913 119.600 0.061 0.000 2.159 94 M HA -0.019 4.473 4.480 0.020 0.000 0.263 94 M C 2.430 178.809 176.300 0.132 0.000 1.063 94 M CA 1.655 56.998 55.300 0.070 0.000 1.110 94 M CB -1.174 31.428 32.600 0.005 0.000 1.374 94 M HN 0.980 nan 8.290 nan 0.000 0.411 95 G N 0.046 108.902 108.800 0.093 0.000 2.418 95 G HA2 -0.253 3.719 3.960 0.020 0.000 0.217 95 G HA3 -0.253 3.719 3.960 0.020 0.000 0.217 95 G C 1.352 176.315 174.900 0.105 0.000 1.158 95 G CA 1.157 46.309 45.100 0.086 0.000 0.771 95 G HN 0.388 nan 8.290 nan 0.000 0.545 96 E N -0.355 119.914 120.200 0.115 0.000 2.107 96 E HA -0.089 4.273 4.350 0.020 0.000 0.191 96 E C 1.977 178.654 176.600 0.128 0.000 0.982 96 E CA 0.743 57.202 56.400 0.098 0.000 0.809 96 E CB -0.473 29.278 29.700 0.085 0.000 0.756 96 E HN 0.567 nan 8.360 nan 0.000 0.459 97 W N 1.145 122.449 121.300 0.006 0.000 2.355 97 W HA -0.103 4.570 4.660 0.022 0.000 0.309 97 W C 2.246 178.772 176.519 0.010 0.000 1.206 97 W CA 2.147 59.495 57.345 0.007 0.000 1.284 97 W CB -0.078 29.385 29.460 0.006 0.000 1.145 97 W HN -0.004 nan 8.180 nan 0.000 0.502 98 R N -0.406 120.303 120.500 0.347 0.000 2.096 98 R HA -0.194 4.158 4.340 0.020 0.000 0.235 98 R C 2.161 178.511 176.300 0.083 0.000 1.127 98 R CA 1.636 57.870 56.100 0.223 0.000 0.968 98 R CB -0.568 29.827 30.300 0.158 0.000 0.861 98 R HN -0.016 nan 8.270 nan 0.000 0.440 99 R N 1.514 122.049 120.500 0.058 0.000 2.091 99 R HA -0.074 4.277 4.340 0.020 0.000 0.238 99 R C 1.892 178.185 176.300 -0.012 0.000 1.136 99 R CA 1.541 57.656 56.100 0.025 0.000 0.959 99 R CB -0.581 29.735 30.300 0.027 0.000 0.856 99 R HN 0.222 nan 8.270 nan 0.000 0.437 100 I N 0.198 120.724 120.570 -0.073 0.000 2.226 100 I HA -0.258 3.924 4.170 0.020 0.000 0.245 100 I C 1.678 177.698 176.117 -0.161 0.000 1.100 100 I CA 0.825 62.042 61.300 -0.138 0.000 1.374 100 I CB -0.256 37.602 38.000 -0.236 0.000 1.057 100 I HN 0.147 nan 8.210 nan 0.000 0.413 101 I N 0.406 120.873 120.570 -0.170 0.000 2.315 101 I HA -0.252 3.930 4.170 0.020 0.000 0.248 101 I C 2.134 178.309 176.117 0.097 0.000 1.117 101 I CA 1.545 62.786 61.300 -0.098 0.000 1.404 101 I CB -1.351 36.643 38.000 -0.010 0.000 1.071 101 I HN 0.237 nan 8.210 nan 0.000 0.419 102 D N 0.839 121.317 120.400 0.131 0.000 2.097 102 D HA -0.119 4.533 4.640 0.020 0.000 0.195 102 D C 2.447 178.846 176.300 0.164 0.000 0.989 102 D CA 1.074 55.189 54.000 0.192 0.000 0.827 102 D CB -0.071 40.770 40.800 0.067 0.000 0.966 102 D HN 0.117 nan 8.370 nan 0.000 0.456 103 V N 1.307 121.264 119.914 0.073 0.000 2.283 103 V HA -0.171 3.961 4.120 0.020 0.000 0.243 103 V C 1.865 177.957 176.094 -0.004 0.000 1.039 103 V CA 1.439 63.777 62.300 0.062 0.000 1.016 103 V CB -0.425 31.419 31.823 0.034 0.000 0.650 103 V HN 0.107 nan 8.190 nan 0.000 0.449 104 N N -0.342 118.284 118.700 -0.124 0.000 2.331 104 N HA -0.044 4.708 4.740 0.020 0.000 0.180 104 N C 1.367 176.534 175.510 -0.571 0.000 1.019 104 N CA 1.003 53.850 53.050 -0.339 0.000 0.881 104 N CB 0.028 38.306 38.487 -0.348 0.000 0.972 104 N HN 0.427 nan 8.380 nan 0.000 0.435 105 L N -1.580 119.435 121.223 -0.347 0.000 2.541 105 L HA 0.358 4.710 4.340 0.020 0.000 0.187 105 L C 1.397 178.088 176.870 -0.298 0.000 1.098 105 L CA 0.793 55.389 54.840 -0.406 0.000 0.846 105 L CB -0.699 41.094 42.059 -0.444 0.000 1.151 105 L HN -0.157 nan 8.230 nan 0.000 0.492 106 F N 0.759 120.596 119.950 -0.188 0.000 2.216 106 F HA 0.007 4.546 4.527 0.019 0.000 0.300 106 F C 2.382 178.052 175.800 -0.218 0.000 1.085 106 F CA 1.494 59.318 58.000 -0.292 0.000 1.326 106 F CB -1.020 37.775 39.000 -0.342 0.000 1.027 106 F HN 0.247 nan 8.300 nan 0.000 0.497 107 G N -0.993 107.920 108.800 0.188 0.000 2.418 107 G HA2 -0.275 3.697 3.960 0.020 0.000 0.217 107 G HA3 -0.275 3.697 3.960 0.020 0.000 0.217 107 G C 1.405 176.503 174.900 0.330 0.000 1.158 107 G CA 0.730 46.017 45.100 0.312 0.000 0.771 107 G HN 0.260 nan 8.290 nan 0.000 0.545 108 Y N -0.545 119.760 120.300 0.007 0.000 2.200 108 Y HA -0.050 4.511 4.550 0.017 0.000 0.290 108 Y C 2.431 178.313 175.900 -0.031 0.000 1.137 108 Y CA 0.234 58.321 58.100 -0.023 0.000 1.163 108 Y CB -1.116 37.306 38.460 -0.063 0.000 0.988 108 Y HN 0.390 nan 8.280 nan 0.000 0.518 109 Y N -0.688 119.588 120.300 -0.040 0.000 2.145 109 Y HA -0.325 4.236 4.550 0.019 0.000 0.286 109 Y C 2.045 177.899 175.900 -0.078 0.000 1.145 109 Y CA 1.656 59.663 58.100 -0.156 0.000 1.148 109 Y CB -0.850 37.400 38.460 -0.350 0.000 0.981 109 Y HN 0.017 nan 8.280 nan 0.000 0.507 110 Y N 0.263 120.569 120.300 0.010 0.000 2.145 110 Y HA -0.160 4.401 4.550 0.019 0.000 0.286 110 Y C 2.775 178.650 175.900 -0.041 0.000 1.145 110 Y CA 0.948 58.998 58.100 -0.084 0.000 1.148 110 Y CB -1.471 37.144 38.460 0.258 0.000 0.981 110 Y HN 0.269 nan 8.280 nan 0.000 0.507 111 A N -0.572 122.370 122.820 0.203 0.000 1.902 111 A HA -0.183 4.149 4.320 0.020 0.000 0.217 111 A C 2.461 180.041 177.584 -0.007 0.000 1.181 111 A CA 2.092 54.202 52.037 0.123 0.000 0.623 111 A CB -1.010 18.022 19.000 0.053 0.000 0.818 111 A HN 0.416 nan 8.150 nan 0.000 0.443 112 S N -0.547 115.093 115.700 -0.101 0.000 2.355 112 S HA -0.144 4.338 4.470 0.020 0.000 0.222 112 S C 1.989 176.429 174.600 -0.267 0.000 1.031 112 S CA 1.509 59.606 58.200 -0.172 0.000 0.993 112 S CB -0.255 62.852 63.200 -0.156 0.000 0.859 112 S HN 0.680 nan 8.310 nan 0.000 0.453 113 K N 0.447 120.582 120.400 -0.442 0.000 2.063 113 K HA -0.099 4.232 4.320 0.020 0.000 0.208 113 K C 1.538 177.813 176.600 -0.542 0.000 1.048 113 K CA 1.522 57.436 56.287 -0.622 0.000 0.928 113 K CB -0.235 31.630 32.500 -1.058 0.000 0.713 113 K HN 0.379 nan 8.250 nan 0.000 0.442 114 F N -0.249 119.633 119.950 -0.113 0.000 2.416 114 F HA 0.088 4.627 4.527 0.019 0.000 0.296 114 F C 2.258 178.053 175.800 -0.008 0.000 1.099 114 F CA 0.369 58.335 58.000 -0.056 0.000 1.427 114 F CB 0.076 39.074 39.000 -0.003 0.000 1.079 114 F HN 0.104 nan 8.300 nan 0.000 0.536 115 A N 0.329 123.213 122.820 0.108 0.000 1.975 115 A HA 0.001 4.333 4.320 0.020 0.000 0.215 115 A C 2.096 179.679 177.584 -0.003 0.000 1.170 115 A CA 0.689 52.791 52.037 0.108 0.000 0.656 115 A CB -0.815 18.204 19.000 0.030 0.000 0.821 115 A HN 0.330 nan 8.150 nan 0.000 0.449 116 I N 0.262 120.741 120.570 -0.153 0.000 2.145 116 I HA -0.230 3.952 4.170 0.020 0.000 0.244 116 I C -0.618 175.354 176.117 -0.242 0.000 1.075 116 I CA 1.717 62.852 61.300 -0.275 0.000 1.332 116 I CB -1.005 36.695 38.000 -0.500 0.000 1.033 116 I HN 0.212 nan 8.210 nan 0.000 0.410 117 P HA -0.179 nan 4.420 nan 0.000 0.218 117 P C 1.170 178.252 177.300 -0.363 0.000 1.148 117 P CA 1.649 64.548 63.100 -0.334 0.000 0.822 117 P CB -0.067 31.355 31.700 -0.464 0.000 0.784 118 Y N -1.966 118.212 120.300 -0.203 0.000 2.231 118 Y HA -0.001 4.561 4.550 0.020 0.000 0.294 118 Y C 2.507 178.393 175.900 -0.023 0.000 1.120 118 Y CA 0.644 58.596 58.100 -0.247 0.000 1.141 118 Y CB -0.746 37.514 38.460 -0.333 0.000 1.022 118 Y HN -0.208 nan 8.280 nan 0.000 0.523 119 M N 0.321 119.991 119.600 0.116 0.000 2.149 119 M HA -0.205 4.287 4.480 0.020 0.000 0.261 119 M C 2.086 178.403 176.300 0.028 0.000 1.064 119 M CA 1.825 57.160 55.300 0.057 0.000 1.102 119 M CB -0.620 31.962 32.600 -0.029 0.000 1.369 119 M HN 0.420 nan 8.290 nan 0.000 0.408 120 I N -2.027 118.534 120.570 -0.015 0.000 3.083 120 I HA -0.143 4.039 4.170 0.020 0.000 0.273 120 I C 1.640 177.779 176.117 0.037 0.000 1.297 120 I CA 1.057 62.358 61.300 0.001 0.000 1.452 120 I CB -0.442 37.555 38.000 -0.006 0.000 1.078 120 I HN 0.180 nan 8.210 nan 0.000 0.484 121 R N 1.516 122.059 120.500 0.072 0.000 2.297 121 R HA 0.157 4.509 4.340 0.020 0.000 0.197 121 R C 0.883 177.251 176.300 0.112 0.000 0.943 121 R CA 0.450 56.613 56.100 0.106 0.000 1.038 121 R CB 0.063 30.467 30.300 0.173 0.000 0.957 121 R HN 0.592 nan 8.270 nan 0.000 0.484 122 S N 0.851 116.610 115.700 0.097 0.000 2.718 122 S HA 0.401 4.883 4.470 0.020 0.000 0.300 122 S C -0.083 174.542 174.600 0.041 0.000 1.117 122 S CA -1.112 57.129 58.200 0.069 0.000 1.002 122 S CB 1.594 64.832 63.200 0.064 0.000 1.092 122 S HN 0.264 nan 8.310 nan 0.000 0.542 123 R N -0.188 120.329 120.500 0.029 0.000 2.297 123 R HA 0.386 4.737 4.340 0.020 0.000 0.308 123 R C -1.176 175.131 176.300 0.011 0.000 1.029 123 R CA -0.216 55.897 56.100 0.021 0.000 0.929 123 R CB -0.189 30.123 30.300 0.020 0.000 1.046 123 R HN 0.627 nan 8.270 nan 0.000 0.461 124 D N 2.177 122.583 120.400 0.010 0.000 2.697 124 D HA -0.106 4.546 4.640 0.020 0.000 0.235 124 D C -2.018 174.272 176.300 -0.017 0.000 1.167 124 D CA 0.644 54.644 54.000 -0.001 0.000 0.656 124 D CB -0.647 40.152 40.800 -0.002 0.000 1.025 124 D HN 0.581 nan 8.370 nan 0.000 0.419 125 P HA 0.214 nan 4.420 nan 0.000 0.274 125 P C -0.273 176.993 177.300 -0.055 0.000 1.237 125 P CA -0.160 62.917 63.100 -0.037 0.000 0.793 125 P CB 1.510 33.190 31.700 -0.032 0.000 0.977 126 S N 0.999 116.653 115.700 -0.076 0.000 2.546 126 S HA 0.584 5.066 4.470 0.020 0.000 0.272 126 S C -0.976 173.561 174.600 -0.104 0.000 1.140 126 S CA -0.740 57.409 58.200 -0.086 0.000 0.920 126 S CB 0.371 63.517 63.200 -0.089 0.000 1.083 126 S HN 0.255 nan 8.310 nan 0.000 0.476 127 I N 3.797 124.306 120.570 -0.102 0.000 2.441 127 I HA 0.557 4.739 4.170 0.020 0.000 0.295 127 I C -0.869 175.188 176.117 -0.100 0.000 0.994 127 I CA -0.915 60.315 61.300 -0.117 0.000 1.144 127 I CB 2.059 39.986 38.000 -0.121 0.000 1.314 127 I HN 0.334 nan 8.210 nan 0.000 0.445 128 V N 5.597 125.445 119.914 -0.110 0.000 2.444 128 V HA 0.393 4.525 4.120 0.020 0.000 0.294 128 V C -0.500 175.524 176.094 -0.117 0.000 1.022 128 V CA -0.817 61.435 62.300 -0.081 0.000 0.850 128 V CB 1.683 33.484 31.823 -0.037 0.000 0.992 128 V HN 0.622 nan 8.190 nan 0.000 0.426 129 N N 4.445 123.095 118.700 -0.083 0.000 2.400 129 N HA 0.487 5.239 4.740 0.020 0.000 0.288 129 N C -0.698 174.827 175.510 0.025 0.000 1.024 129 N CA -0.601 52.405 53.050 -0.074 0.000 0.894 129 N CB 2.109 40.633 38.487 0.062 0.000 1.173 129 N HN 0.414 nan 8.380 nan 0.000 0.487 130 I N 1.281 121.892 120.570 0.068 0.000 2.322 130 I HA 0.106 4.288 4.170 0.020 0.000 0.292 130 I C 1.387 177.580 176.117 0.126 0.000 1.060 130 I CA 0.280 61.632 61.300 0.087 0.000 1.309 130 I CB 0.140 38.189 38.000 0.081 0.000 1.415 130 I HN 0.438 nan 8.210 nan 0.000 0.492 131 S N 4.796 120.492 115.700 -0.007 0.000 4.041 131 S HA 0.581 5.063 4.470 0.020 0.000 0.194 131 S C 0.273 174.798 174.600 -0.126 0.000 0.942 131 S CA 0.026 58.166 58.200 -0.101 0.000 1.642 131 S CB 0.957 64.067 63.200 -0.150 0.000 0.665 131 S HN 0.712 nan 8.310 nan 0.000 0.698 132 S N -1.475 114.117 115.700 -0.181 0.000 2.597 132 S HA 0.287 4.769 4.470 0.020 0.000 0.274 132 S C 0.110 174.606 174.600 -0.174 0.000 1.132 132 S CA 0.041 58.170 58.200 -0.118 0.000 0.835 132 S CB 0.821 64.006 63.200 -0.026 0.000 1.092 132 S HN 0.731 nan 8.310 nan 0.000 0.457 133 V N 2.970 122.833 119.914 -0.085 0.000 2.720 133 V HA -0.069 4.063 4.120 0.020 0.000 0.256 133 V C 1.809 177.951 176.094 0.081 0.000 1.082 133 V CA 2.321 64.638 62.300 0.028 0.000 1.101 133 V CB -0.596 31.291 31.823 0.107 0.000 0.693 133 V HN 0.837 nan 8.190 nan 0.000 0.479 134 Q N -0.387 119.441 119.800 0.047 0.000 2.466 134 Q HA 0.124 4.476 4.340 0.020 0.000 0.210 134 Q C 1.930 177.915 176.000 -0.025 0.000 0.961 134 Q CA 0.653 56.503 55.803 0.078 0.000 0.953 134 Q CB -0.092 28.755 28.738 0.182 0.000 1.011 134 Q HN 0.737 nan 8.270 nan 0.000 0.516 135 A N -0.069 122.643 122.820 -0.179 0.000 2.208 135 A HA -0.007 4.325 4.320 0.020 0.000 0.209 135 A C 1.888 179.218 177.584 -0.423 0.000 1.161 135 A CA 1.090 52.799 52.037 -0.548 0.000 0.782 135 A CB 0.207 19.006 19.000 -0.336 0.000 0.816 135 A HN 0.242 nan 8.150 nan 0.000 0.477 136 S N -0.892 114.787 115.700 -0.034 0.000 3.393 136 S HA 0.326 4.808 4.470 0.020 0.000 0.209 136 S C 0.425 175.083 174.600 0.095 0.000 0.897 136 S CA 0.347 58.583 58.200 0.059 0.000 0.825 136 S CB -0.367 62.891 63.200 0.097 0.000 0.898 136 S HN 0.567 nan 8.310 nan 0.000 0.615 137 I N 2.762 123.386 120.570 0.091 0.000 2.359 137 I HA 0.653 4.835 4.170 0.020 0.000 0.294 137 I C -0.295 175.873 176.117 0.085 0.000 0.987 137 I CA -1.090 60.253 61.300 0.071 0.000 1.225 137 I CB 1.300 39.321 38.000 0.034 0.000 1.366 137 I HN 0.460 nan 8.210 nan 0.000 0.466 138 I N 2.454 123.077 120.570 0.089 0.000 3.023 138 I HA 0.809 4.991 4.170 0.020 0.000 0.312 138 I C 0.171 176.327 176.117 0.065 0.000 1.056 138 I CA -0.479 60.881 61.300 0.101 0.000 1.033 138 I CB 2.340 40.422 38.000 0.136 0.000 1.233 138 I HN 0.743 nan 8.210 nan 0.000 0.462 139 T N -0.215 114.383 114.554 0.073 0.000 2.948 139 T HA 0.445 4.807 4.350 0.020 0.000 0.285 139 T C -0.382 174.361 174.700 0.071 0.000 1.019 139 T CA -0.866 61.261 62.100 0.044 0.000 1.013 139 T CB 1.639 70.512 68.868 0.008 0.000 1.117 139 T HN 0.811 nan 8.240 nan 0.000 0.533 140 K N 0.428 120.862 120.400 0.057 0.000 2.118 140 K HA 0.245 4.577 4.320 0.020 0.000 0.264 140 K C -0.046 176.618 176.600 0.106 0.000 1.000 140 K CA -0.435 55.894 56.287 0.071 0.000 0.929 140 K CB 0.191 32.720 32.500 0.049 0.000 1.021 140 K HN 0.726 nan 8.250 nan 0.000 0.463 141 N N 0.507 119.280 118.700 0.121 0.000 2.725 141 N HA -0.218 4.534 4.740 0.020 0.000 0.249 141 N C -1.040 174.606 175.510 0.226 0.000 1.103 141 N CA 1.165 54.313 53.050 0.163 0.000 0.707 141 N CB -1.285 37.293 38.487 0.152 0.000 1.043 141 N HN 0.595 nan 8.380 nan 0.000 0.553 142 A N -1.105 121.826 122.820 0.186 0.000 2.663 142 A HA 0.395 4.726 4.320 0.020 0.000 0.273 142 A C 1.441 179.105 177.584 0.133 0.000 0.932 142 A CA 0.531 52.661 52.037 0.155 0.000 1.055 142 A CB 0.098 19.201 19.000 0.172 0.000 1.206 142 A HN 0.336 nan 8.150 nan 0.000 0.485 143 S N 0.223 116.022 115.700 0.164 0.000 2.365 143 S HA -0.179 4.303 4.470 0.020 0.000 0.225 143 S C 2.037 176.655 174.600 0.030 0.000 1.039 143 S CA 1.579 59.900 58.200 0.201 0.000 1.033 143 S CB -0.568 62.861 63.200 0.383 0.000 0.887 143 S HN 1.172 nan 8.310 nan 0.000 0.447 144 A N 0.722 123.372 122.820 -0.283 0.000 1.902 144 A HA -0.016 4.315 4.320 0.020 0.000 0.217 144 A C 2.090 179.379 177.584 -0.492 0.000 1.181 144 A CA 1.545 52.977 52.037 -1.008 0.000 0.623 144 A CB -1.259 16.962 19.000 -1.300 0.000 0.818 144 A HN 0.671 nan 8.150 nan 0.000 0.443 145 Y N 0.560 120.649 120.300 -0.351 0.000 2.145 145 Y HA -0.183 4.382 4.550 0.024 0.000 0.286 145 Y C 2.373 178.179 175.900 -0.156 0.000 1.145 145 Y CA 2.066 60.020 58.100 -0.244 0.000 1.148 145 Y CB -0.367 37.976 38.460 -0.196 0.000 0.981 145 Y HN 0.059 nan 8.280 nan 0.000 0.507 146 V N -0.338 119.596 119.914 0.035 0.000 2.343 146 V HA -0.342 3.790 4.120 0.020 0.000 0.247 146 V C 2.274 178.357 176.094 -0.018 0.000 1.051 146 V CA 2.450 64.776 62.300 0.043 0.000 1.036 146 V CB -1.131 30.765 31.823 0.121 0.000 0.654 146 V HN 0.501 nan 8.190 nan 0.000 0.451 147 T N 0.375 114.861 114.554 -0.114 0.000 2.708 147 T HA -0.194 4.168 4.350 0.020 0.000 0.266 147 T C 2.138 176.739 174.700 -0.164 0.000 1.037 147 T CA 1.968 63.992 62.100 -0.127 0.000 1.146 147 T CB -0.390 68.418 68.868 -0.100 0.000 0.865 147 T HN 0.741 nan 8.240 nan 0.000 0.435 148 S N 1.520 117.041 115.700 -0.298 0.000 2.382 148 S HA -0.107 4.375 4.470 0.020 0.000 0.228 148 S C 1.978 176.372 174.600 -0.343 0.000 1.027 148 S CA 0.770 58.764 58.200 -0.343 0.000 0.991 148 S CB -0.266 62.684 63.200 -0.417 0.000 0.823 148 S HN 0.223 nan 8.310 nan 0.000 0.469 149 K N 0.795 120.976 120.400 -0.366 0.000 2.155 149 K HA 0.035 4.366 4.320 0.020 0.000 0.203 149 K C 1.997 178.479 176.600 -0.197 0.000 1.052 149 K CA 1.362 57.444 56.287 -0.341 0.000 0.948 149 K CB -0.740 31.504 32.500 -0.427 0.000 0.728 149 K HN 0.584 nan 8.250 nan 0.000 0.448 150 H N 0.631 119.588 119.070 -0.187 0.000 2.357 150 H HA 0.019 4.586 4.556 0.019 0.000 0.301 150 H C 1.906 177.159 175.328 -0.125 0.000 1.082 150 H CA 1.606 57.585 56.048 -0.114 0.000 1.342 150 H CB -0.145 29.572 29.762 -0.075 0.000 1.389 150 H HN 0.236 nan 8.280 nan 0.000 0.511 151 A N 0.268 123.065 122.820 -0.038 0.000 1.908 151 A HA -0.158 4.174 4.320 0.020 0.000 0.218 151 A C 2.570 180.070 177.584 -0.141 0.000 1.181 151 A CA 1.708 53.678 52.037 -0.110 0.000 0.627 151 A CB -0.924 17.966 19.000 -0.183 0.000 0.818 151 A HN 0.263 nan 8.150 nan 0.000 0.445 152 V N 0.595 120.399 119.914 -0.184 0.000 2.392 152 V HA -0.260 3.872 4.120 0.020 0.000 0.249 152 V C 2.410 178.460 176.094 -0.073 0.000 1.059 152 V CA 1.743 63.953 62.300 -0.150 0.000 1.051 152 V CB -0.651 31.051 31.823 -0.201 0.000 0.658 152 V HN 0.526 nan 8.190 nan 0.000 0.455 153 I N 0.980 121.499 120.570 -0.084 0.000 2.226 153 I HA -0.140 4.042 4.170 0.020 0.000 0.245 153 I C 2.633 178.729 176.117 -0.036 0.000 1.100 153 I CA 1.973 63.239 61.300 -0.057 0.000 1.374 153 I CB -1.934 36.023 38.000 -0.071 0.000 1.057 153 I HN 0.377 nan 8.210 nan 0.000 0.413 154 G N 0.904 109.681 108.800 -0.039 0.000 2.418 154 G HA2 -0.239 3.733 3.960 0.020 0.000 0.217 154 G HA3 -0.239 3.733 3.960 0.020 0.000 0.217 154 G C 1.760 176.640 174.900 -0.032 0.000 1.158 154 G CA 0.552 45.633 45.100 -0.032 0.000 0.771 154 G HN 0.324 nan 8.290 nan 0.000 0.545 155 L N 0.990 122.188 121.223 -0.042 0.000 2.046 155 L HA -0.001 4.350 4.340 0.020 0.000 0.208 155 L C 2.889 179.762 176.870 0.004 0.000 1.077 155 L CA 2.492 57.320 54.840 -0.021 0.000 0.747 155 L CB -0.916 41.130 42.059 -0.022 0.000 0.896 155 L HN 0.175 nan 8.230 nan 0.000 0.432 156 T N -0.393 114.162 114.554 0.001 0.000 2.708 156 T HA -0.199 4.163 4.350 0.020 0.000 0.266 156 T C 1.887 176.586 174.700 -0.001 0.000 1.037 156 T CA 1.814 63.915 62.100 0.002 0.000 1.146 156 T CB -0.153 68.713 68.868 -0.004 0.000 0.865 156 T HN 0.342 nan 8.240 nan 0.000 0.435 157 K N 0.951 121.346 120.400 -0.007 0.000 2.057 157 K HA -0.039 4.293 4.320 0.020 0.000 0.207 157 K C 2.784 179.381 176.600 -0.004 0.000 1.049 157 K CA 1.413 57.694 56.287 -0.010 0.000 0.931 157 K CB -0.179 32.313 32.500 -0.013 0.000 0.714 157 K HN 0.166 nan 8.250 nan 0.000 0.440 158 S N 1.296 116.997 115.700 0.001 0.000 2.368 158 S HA -0.091 4.391 4.470 0.020 0.000 0.225 158 S C 2.001 176.627 174.600 0.044 0.000 1.030 158 S CA 1.061 59.266 58.200 0.009 0.000 0.999 158 S CB -0.210 62.995 63.200 0.009 0.000 0.844 158 S HN 0.199 nan 8.310 nan 0.000 0.459 159 I N 1.695 122.309 120.570 0.072 0.000 2.252 159 I HA -0.200 3.982 4.170 0.020 0.000 0.245 159 I C 2.703 178.912 176.117 0.153 0.000 1.102 159 I CA 1.016 62.412 61.300 0.160 0.000 1.385 159 I CB -0.494 37.552 38.000 0.075 0.000 1.064 159 I HN 0.263 nan 8.210 nan 0.000 0.414 160 A N 0.668 123.523 122.820 0.057 0.000 1.883 160 A HA -0.233 4.099 4.320 0.020 0.000 0.217 160 A C 2.248 179.839 177.584 0.012 0.000 1.186 160 A CA 1.679 53.732 52.037 0.026 0.000 0.624 160 A CB -0.810 18.181 19.000 -0.014 0.000 0.822 160 A HN 0.378 nan 8.150 nan 0.000 0.444 161 L N -0.234 120.983 121.223 -0.009 0.000 2.109 161 L HA -0.087 4.265 4.340 0.020 0.000 0.207 161 L C 1.343 178.165 176.870 -0.080 0.000 1.086 161 L CA 2.249 57.064 54.840 -0.041 0.000 0.760 161 L CB -0.507 41.526 42.059 -0.043 0.000 0.910 161 L HN 0.303 nan 8.230 nan 0.000 0.437 162 D N -1.653 118.683 120.400 -0.107 0.000 2.269 162 D HA -0.130 4.522 4.640 0.020 0.000 0.208 162 D C 1.211 177.167 176.300 -0.574 0.000 0.963 162 D CA 1.300 55.105 54.000 -0.326 0.000 0.864 162 D CB 0.034 40.594 40.800 -0.401 0.000 0.936 162 D HN 0.460 nan 8.370 nan 0.000 0.505 163 Y N 0.040 120.317 120.300 -0.039 0.000 2.500 163 Y HA 0.439 5.001 4.550 0.020 0.000 0.246 163 Y C 0.867 176.746 175.900 -0.035 0.000 1.146 163 Y CA -0.536 57.541 58.100 -0.038 0.000 1.230 163 Y CB 0.328 38.762 38.460 -0.043 0.000 1.214 163 Y HN -0.195 nan 8.280 nan 0.000 0.526 164 A N 2.041 124.885 122.820 0.040 0.000 2.425 164 A HA 0.235 4.567 4.320 0.020 0.000 0.242 164 A C -1.126 176.463 177.584 0.007 0.000 1.077 164 A CA -0.805 51.242 52.037 0.016 0.000 0.781 164 A CB -0.073 18.914 19.000 -0.022 0.000 1.020 164 A HN 0.209 nan 8.150 nan 0.000 0.494 165 P HA 0.031 nan 4.420 nan 0.000 0.261 165 P C 1.165 178.486 177.300 0.036 0.000 1.268 165 P CA -0.075 63.042 63.100 0.027 0.000 0.833 165 P CB 0.235 31.958 31.700 0.038 0.000 1.231 166 L N -0.224 121.027 121.223 0.047 0.000 2.093 166 L HA 0.105 4.457 4.340 0.020 0.000 0.208 166 L C 0.816 177.708 176.870 0.037 0.000 1.085 166 L CA 1.301 56.169 54.840 0.047 0.000 0.755 166 L CB -0.449 41.646 42.059 0.060 0.000 0.904 166 L HN 0.034 nan 8.230 nan 0.000 0.435 167 L N 0.098 121.352 121.223 0.051 0.000 2.381 167 L HA 0.410 4.762 4.340 0.020 0.000 0.268 167 L C -0.478 176.399 176.870 0.012 0.000 0.997 167 L CA -0.686 54.164 54.840 0.016 0.000 0.818 167 L CB 1.831 43.885 42.059 -0.009 0.000 1.310 167 L HN -0.018 nan 8.230 nan 0.000 0.416 168 R N 3.058 123.543 120.500 -0.024 0.000 2.668 168 R HA 0.638 4.990 4.340 0.020 0.000 0.279 168 R C -1.474 174.798 176.300 -0.047 0.000 0.976 168 R CA -0.605 55.471 56.100 -0.038 0.000 0.978 168 R CB 1.866 32.129 30.300 -0.061 0.000 1.133 168 R HN 0.662 nan 8.270 nan 0.000 0.484 169 C N 2.759 122.034 119.300 -0.042 0.000 2.551 169 C HA 0.552 5.024 4.460 0.020 0.000 0.332 169 C C -1.382 173.584 174.990 -0.041 0.000 1.139 169 C CA -0.506 58.486 59.018 -0.044 0.000 1.328 169 C CB 0.469 28.193 27.740 -0.027 0.000 1.903 169 C HN 0.859 nan 8.230 nan 0.000 0.459 170 N N 2.470 121.144 118.700 -0.044 0.000 2.571 170 N HA 0.813 5.564 4.740 0.020 0.000 0.273 170 N C -1.019 174.475 175.510 -0.027 0.000 1.340 170 N CA -0.375 52.656 53.050 -0.031 0.000 0.789 170 N CB 2.270 40.740 38.487 -0.029 0.000 1.514 170 N HN 0.893 nan 8.380 nan 0.000 0.499 171 A N 0.218 123.025 122.820 -0.021 0.000 2.386 171 A HA 0.764 5.096 4.320 0.020 0.000 0.308 171 A C -0.930 176.627 177.584 -0.044 0.000 1.128 171 A CA -0.529 51.490 52.037 -0.030 0.000 0.789 171 A CB 1.265 20.241 19.000 -0.040 0.000 1.325 171 A HN 0.296 nan 8.150 nan 0.000 0.437 172 V N -0.119 119.759 119.914 -0.060 0.000 2.495 172 V HA 0.351 4.482 4.120 0.020 0.000 0.298 172 V C -0.700 175.292 176.094 -0.170 0.000 1.031 172 V CA -0.449 61.801 62.300 -0.082 0.000 0.871 172 V CB 1.424 33.229 31.823 -0.030 0.000 0.988 172 V HN 0.933 nan 8.190 nan 0.000 0.432 173 c N 7.223 125.630 118.600 -0.322 0.000 2.439 173 c HA 0.406 4.988 4.570 0.020 0.000 0.298 173 c C -2.202 171.698 174.090 -0.317 0.000 1.094 173 c CA -1.284 54.745 56.329 -0.499 0.000 1.609 173 c CB 0.065 41.792 42.510 -1.305 0.000 1.723 173 c HN 0.634 nan 8.230 nan 0.000 0.423 174 P HA 0.357 nan 4.420 nan 0.000 0.278 174 P C -0.137 177.172 177.300 0.016 0.000 1.238 174 P CA 0.310 63.391 63.100 -0.032 0.000 0.794 174 P CB 1.551 33.250 31.700 -0.003 0.000 0.955 175 A N 3.160 126.030 122.820 0.083 0.000 3.453 175 A HA 0.422 4.754 4.320 0.020 0.000 0.159 175 A C 0.150 177.817 177.584 0.139 0.000 1.974 175 A CA 0.020 52.147 52.037 0.150 0.000 1.121 175 A CB -1.116 18.058 19.000 0.289 0.000 1.879 175 A HN 0.500 nan 8.150 nan 0.000 0.752 176 T N 1.855 116.561 114.554 0.252 0.000 2.799 176 T HA 0.459 4.821 4.350 0.020 0.000 0.296 176 T C -0.244 174.451 174.700 -0.009 0.000 0.947 176 T CA 0.403 62.544 62.100 0.068 0.000 1.141 176 T CB -0.248 68.674 68.868 0.089 0.000 0.891 176 T HN 0.290 nan 8.240 nan 0.000 0.533 177 I N 2.417 122.994 120.570 0.011 0.000 2.646 177 I HA 0.277 4.459 4.170 0.020 0.000 0.299 177 I C 0.320 176.455 176.117 0.029 0.000 1.036 177 I CA -1.212 60.094 61.300 0.009 0.000 1.074 177 I CB 1.813 39.825 38.000 0.020 0.000 1.258 177 I HN 0.529 nan 8.210 nan 0.000 0.430 178 D N 4.841 125.255 120.400 0.023 0.000 2.367 178 D HA 0.177 4.829 4.640 0.020 0.000 0.255 178 D C -0.221 176.105 176.300 0.043 0.000 1.300 178 D CA 0.421 54.444 54.000 0.038 0.000 0.959 178 D CB 0.334 41.147 40.800 0.022 0.000 1.064 178 D HN 0.733 nan 8.370 nan 0.000 0.509 179 T N 0.646 115.234 114.554 0.057 0.000 2.841 179 T HA 0.463 4.825 4.350 0.020 0.000 0.296 179 T C -2.227 172.513 174.700 0.066 0.000 1.166 179 T CA -1.516 60.619 62.100 0.058 0.000 1.007 179 T CB 1.919 70.821 68.868 0.057 0.000 1.253 179 T HN -0.152 nan 8.240 nan 0.000 0.511 180 P HA 0.042 nan 4.420 nan 0.000 0.217 180 P C 1.484 178.829 177.300 0.076 0.000 1.150 180 P CA 0.553 63.692 63.100 0.066 0.000 0.832 180 P CB -0.097 31.641 31.700 0.064 0.000 0.787 181 L N -1.395 119.872 121.223 0.073 0.000 2.083 181 L HA -0.127 4.225 4.340 0.020 0.000 0.209 181 L C 2.364 179.285 176.870 0.086 0.000 1.083 181 L CA 1.611 56.494 54.840 0.070 0.000 0.752 181 L CB -1.521 40.569 42.059 0.052 0.000 0.899 181 L HN -0.136 nan 8.230 nan 0.000 0.433 182 V N -0.886 119.083 119.914 0.092 0.000 2.667 182 V HA -0.182 3.950 4.120 0.020 0.000 0.252 182 V C 2.573 178.799 176.094 0.219 0.000 1.065 182 V CA 1.279 63.661 62.300 0.137 0.000 1.083 182 V CB -0.482 31.418 31.823 0.128 0.000 0.692 182 V HN 0.384 nan 8.190 nan 0.000 0.468 183 R N -0.108 120.481 120.500 0.149 0.000 2.153 183 R HA -0.072 4.280 4.340 0.020 0.000 0.218 183 R C 2.371 178.741 176.300 0.117 0.000 1.072 183 R CA 0.935 57.110 56.100 0.124 0.000 0.990 183 R CB -0.179 30.168 30.300 0.078 0.000 0.889 183 R HN 0.407 nan 8.270 nan 0.000 0.452 184 K N 0.737 121.208 120.400 0.117 0.000 2.103 184 K HA -0.056 4.276 4.320 0.020 0.000 0.204 184 K C 1.970 178.659 176.600 0.149 0.000 1.052 184 K CA 1.216 57.571 56.287 0.113 0.000 0.945 184 K CB -0.018 32.546 32.500 0.106 0.000 0.722 184 K HN 0.124 nan 8.250 nan 0.000 0.443 185 A N 1.197 124.133 122.820 0.194 0.000 1.902 185 A HA -0.117 4.215 4.320 0.020 0.000 0.217 185 A C 2.308 180.050 177.584 0.264 0.000 1.181 185 A CA 1.893 54.063 52.037 0.221 0.000 0.623 185 A CB -0.711 18.410 19.000 0.201 0.000 0.818 185 A HN 0.476 nan 8.150 nan 0.000 0.443 186 A N -0.476 122.529 122.820 0.309 0.000 1.898 186 A HA -0.158 4.173 4.320 0.020 0.000 0.216 186 A C 2.036 179.633 177.584 0.022 0.000 1.181 186 A CA 1.723 53.823 52.037 0.104 0.000 0.620 186 A CB -0.535 18.422 19.000 -0.071 0.000 0.819 186 A HN 0.666 nan 8.150 nan 0.000 0.442 187 E N 0.039 120.266 120.200 0.044 0.000 2.110 187 E HA -0.158 4.204 4.350 0.020 0.000 0.193 187 E C 1.703 178.319 176.600 0.026 0.000 0.988 187 E CA 1.030 57.444 56.400 0.024 0.000 0.804 187 E CB -0.228 29.494 29.700 0.037 0.000 0.745 187 E HN 0.632 nan 8.360 nan 0.000 0.458 188 L N 0.361 121.612 121.223 0.047 0.000 2.450 188 L HA -0.108 4.244 4.340 0.020 0.000 0.224 188 L C 2.192 179.064 176.870 0.003 0.000 1.149 188 L CA 0.803 55.664 54.840 0.035 0.000 0.816 188 L CB -0.179 41.913 42.059 0.056 0.000 0.932 188 L HN 0.204 nan 8.230 nan 0.000 0.449 189 E N -0.571 119.628 120.200 -0.001 0.000 2.256 189 E HA -0.028 4.334 4.350 0.020 0.000 0.198 189 E C 1.541 178.125 176.600 -0.027 0.000 0.908 189 E CA 0.710 57.101 56.400 -0.015 0.000 0.915 189 E CB 0.673 30.374 29.700 0.001 0.000 0.890 189 E HN 0.338 nan 8.360 nan 0.000 0.484 190 V N -2.500 117.389 119.914 -0.041 0.000 3.319 190 V HA 0.527 4.658 4.120 0.020 0.000 0.317 190 V C 0.484 176.558 176.094 -0.034 0.000 1.411 190 V CA 0.222 62.492 62.300 -0.050 0.000 1.112 190 V CB 0.006 31.776 31.823 -0.087 0.000 1.031 190 V HN 0.276 nan 8.190 nan 0.000 0.448 191 G N 1.520 110.309 108.800 -0.018 0.000 2.685 191 G HA2 -0.145 3.827 3.960 0.020 0.000 0.387 191 G HA3 -0.145 3.827 3.960 0.020 0.000 0.387 191 G C 0.417 175.313 174.900 -0.008 0.000 1.324 191 G CA 0.231 45.325 45.100 -0.009 0.000 0.878 191 G HN 1.460 nan 8.290 nan 0.000 0.527 192 S N -0.763 114.936 115.700 -0.003 0.000 2.593 192 S HA 0.203 4.685 4.470 0.020 0.000 0.217 192 S C 0.626 175.222 174.600 -0.007 0.000 0.966 192 S CA 1.127 59.327 58.200 -0.001 0.000 0.914 192 S CB 0.288 63.491 63.200 0.005 0.000 0.776 192 S HN 0.903 nan 8.310 nan 0.000 0.523 193 D N 4.136 124.527 120.400 -0.014 0.000 2.389 193 D HA 0.079 4.730 4.640 0.020 0.000 0.263 193 D C -1.067 175.219 176.300 -0.023 0.000 1.255 193 D CA -1.592 52.398 54.000 -0.018 0.000 0.914 193 D CB 1.323 42.110 40.800 -0.022 0.000 1.116 193 D HN 0.135 nan 8.370 nan 0.000 0.502 194 P HA -0.195 nan 4.420 nan 0.000 0.218 194 P C 1.373 178.655 177.300 -0.029 0.000 1.148 194 P CA 0.926 64.014 63.100 -0.020 0.000 0.822 194 P CB 0.303 31.995 31.700 -0.012 0.000 0.784 195 M N -0.636 118.946 119.600 -0.029 0.000 2.156 195 M HA -0.007 4.485 4.480 0.020 0.000 0.264 195 M C 2.395 178.666 176.300 -0.049 0.000 1.067 195 M CA 1.626 56.906 55.300 -0.034 0.000 1.131 195 M CB -0.982 31.603 32.600 -0.026 0.000 1.368 195 M HN -0.183 nan 8.290 nan 0.000 0.416 196 R N -0.372 120.097 120.500 -0.052 0.000 2.115 196 R HA -0.000 4.352 4.340 0.020 0.000 0.230 196 R C 2.132 178.369 176.300 -0.104 0.000 1.111 196 R CA 1.165 57.222 56.100 -0.070 0.000 0.976 196 R CB -0.525 29.739 30.300 -0.060 0.000 0.870 196 R HN 0.349 nan 8.270 nan 0.000 0.445 197 I N 0.591 121.107 120.570 -0.091 0.000 2.286 197 I HA -0.240 3.942 4.170 0.020 0.000 0.248 197 I C 2.405 178.438 176.117 -0.139 0.000 1.115 197 I CA 1.169 62.400 61.300 -0.116 0.000 1.392 197 I CB -0.156 37.806 38.000 -0.063 0.000 1.065 197 I HN 0.142 nan 8.210 nan 0.000 0.418 198 E N 1.611 121.753 120.200 -0.097 0.000 2.106 198 E HA -0.251 4.110 4.350 0.020 0.000 0.192 198 E C 2.117 178.645 176.600 -0.119 0.000 0.984 198 E CA 1.430 57.776 56.400 -0.090 0.000 0.806 198 E CB -0.123 29.544 29.700 -0.056 0.000 0.750 198 E HN 0.257 nan 8.360 nan 0.000 0.458 199 K N 0.089 120.417 120.400 -0.120 0.000 2.057 199 K HA -0.207 4.125 4.320 0.020 0.000 0.206 199 K C 2.024 178.501 176.600 -0.205 0.000 1.050 199 K CA 1.487 57.702 56.287 -0.120 0.000 0.935 199 K CB -0.088 32.356 32.500 -0.093 0.000 0.715 199 K HN -0.090 nan 8.250 nan 0.000 0.439 200 K N 1.169 121.385 120.400 -0.308 0.000 2.026 200 K HA -0.070 4.262 4.320 0.020 0.000 0.208 200 K C 1.922 178.050 176.600 -0.786 0.000 1.048 200 K CA 1.208 57.148 56.287 -0.578 0.000 0.929 200 K CB -0.212 31.892 32.500 -0.660 0.000 0.713 200 K HN 0.125 nan 8.250 nan 0.000 0.439 201 I N 0.664 120.926 120.570 -0.513 0.000 2.286 201 I HA -0.203 3.979 4.170 0.020 0.000 0.248 201 I C 2.327 178.360 176.117 -0.140 0.000 1.115 201 I CA 1.368 62.518 61.300 -0.251 0.000 1.392 201 I CB -1.397 36.556 38.000 -0.079 0.000 1.065 201 I HN 0.240 nan 8.210 nan 0.000 0.418 202 S N 0.196 115.790 115.700 -0.176 0.000 2.383 202 S HA -0.222 4.259 4.470 0.020 0.000 0.227 202 S C 2.021 176.530 174.600 -0.151 0.000 1.026 202 S CA 1.521 59.608 58.200 -0.188 0.000 0.981 202 S CB -0.155 62.971 63.200 -0.122 0.000 0.818 202 S HN 0.530 nan 8.310 nan 0.000 0.472 203 E N -0.622 119.520 120.200 -0.097 0.000 2.077 203 E HA -0.178 4.184 4.350 0.020 0.000 0.193 203 E C 1.682 178.380 176.600 0.163 0.000 0.989 203 E CA 1.410 57.823 56.400 0.021 0.000 0.800 203 E CB -0.263 29.376 29.700 -0.102 0.000 0.746 203 E HN 0.661 nan 8.360 nan 0.000 0.452 204 W N 0.517 121.847 121.300 0.050 0.000 2.358 204 W HA 0.039 4.700 4.660 0.002 0.000 0.303 204 W C 2.437 179.056 176.519 0.166 0.000 1.208 204 W CA 1.150 58.559 57.345 0.108 0.000 1.274 204 W CB -1.327 28.188 29.460 0.091 0.000 1.138 204 W HN 0.260 nan 8.180 nan 0.000 0.515 205 G N -0.481 108.444 108.800 0.209 0.000 2.440 205 G HA2 -0.255 3.716 3.960 0.020 0.000 0.218 205 G HA3 -0.255 3.716 3.960 0.020 0.000 0.218 205 G C 1.310 176.265 174.900 0.091 0.000 1.154 205 G CA 1.180 46.288 45.100 0.013 0.000 0.767 205 G HN 0.267 nan 8.290 nan 0.000 0.552 206 H N 0.657 119.826 119.070 0.164 0.000 2.545 206 H HA 0.057 4.629 4.556 0.027 0.000 0.282 206 H C 2.192 177.611 175.328 0.152 0.000 1.020 206 H CA 0.971 57.096 56.048 0.128 0.000 1.243 206 H CB 0.276 30.085 29.762 0.080 0.000 1.377 206 H HN 0.386 nan 8.280 nan 0.000 0.581 207 E N 0.527 120.914 120.200 0.312 0.000 2.371 207 E HA -0.035 4.327 4.350 0.020 0.000 0.194 207 E C 0.050 176.730 176.600 0.132 0.000 1.012 207 E CA 0.237 56.755 56.400 0.198 0.000 0.860 207 E CB 0.021 29.820 29.700 0.164 0.000 0.811 207 E HN 0.558 nan 8.360 nan 0.000 0.502 208 H N 0.320 119.451 119.070 0.102 0.000 2.525 208 H HA 0.099 4.670 4.556 0.025 0.000 0.339 208 H C -1.527 173.845 175.328 0.074 0.000 1.109 208 H CA -1.858 54.235 56.048 0.075 0.000 1.352 208 H CB 0.849 30.650 29.762 0.064 0.000 1.461 208 H HN -0.182 nan 8.280 nan 0.000 0.533 209 P HA -0.179 nan 4.420 nan 0.000 0.218 209 P C 1.198 178.567 177.300 0.116 0.000 1.148 209 P CA 1.272 64.439 63.100 0.111 0.000 0.822 209 P CB 0.253 31.998 31.700 0.075 0.000 0.784 210 M N -1.477 118.200 119.600 0.129 0.000 2.686 210 M HA -0.033 4.459 4.480 0.020 0.000 0.246 210 M C 0.464 176.815 176.300 0.085 0.000 1.096 210 M CA 1.121 56.475 55.300 0.089 0.000 1.076 210 M CB -1.166 31.475 32.600 0.068 0.000 1.504 210 M HN 0.038 nan 8.290 nan 0.000 0.524 211 Q N 0.317 120.194 119.800 0.128 0.000 2.481 211 Q HA -0.208 4.144 4.340 0.020 0.000 0.258 211 Q C -0.159 175.852 176.000 0.019 0.000 0.961 211 Q CA 1.184 57.077 55.803 0.149 0.000 1.121 211 Q CB -1.862 26.986 28.738 0.183 0.000 1.503 211 Q HN 0.826 nan 8.270 nan 0.000 0.544 212 R N -1.466 119.011 120.500 -0.038 0.000 2.712 212 R HA 0.731 5.083 4.340 0.020 0.000 0.272 212 R C 0.005 176.179 176.300 -0.211 0.000 1.032 212 R CA -0.820 55.208 56.100 -0.120 0.000 0.874 212 R CB 0.816 31.071 30.300 -0.074 0.000 1.256 212 R HN 0.080 nan 8.270 nan 0.000 0.468 213 I N -0.542 119.901 120.570 -0.211 0.000 2.834 213 I HA 0.640 4.822 4.170 0.020 0.000 0.305 213 I C 0.521 176.537 176.117 -0.169 0.000 1.008 213 I CA -0.662 60.465 61.300 -0.290 0.000 1.273 213 I CB 1.022 38.943 38.000 -0.131 0.000 1.432 213 I HN 0.726 nan 8.210 nan 0.000 0.557 214 G N 2.388 111.102 108.800 -0.143 0.000 2.599 214 G HA2 0.405 4.377 3.960 0.020 0.000 0.264 214 G HA3 0.405 4.377 3.960 0.020 0.000 0.264 214 G C -0.745 174.138 174.900 -0.029 0.000 1.200 214 G CA -0.856 44.207 45.100 -0.061 0.000 0.896 214 G HN 0.728 nan 8.290 nan 0.000 0.536 215 K N 1.297 121.689 120.400 -0.013 0.000 2.156 215 K HA 0.303 4.635 4.320 0.020 0.000 0.254 215 K C -1.827 174.778 176.600 0.007 0.000 0.950 215 K CA -1.694 54.592 56.287 -0.001 0.000 0.849 215 K CB 2.605 35.104 32.500 -0.001 0.000 1.100 215 K HN 0.068 nan 8.250 nan 0.000 0.434 216 P HA -0.223 nan 4.420 nan 0.000 0.216 216 P C 0.533 177.843 177.300 0.016 0.000 1.150 216 P CA 1.426 64.538 63.100 0.020 0.000 0.843 216 P CB 0.267 31.984 31.700 0.028 0.000 0.787 217 Q N -0.456 119.351 119.800 0.012 0.000 2.226 217 Q HA -0.154 4.197 4.340 0.020 0.000 0.204 217 Q C 1.951 177.954 176.000 0.004 0.000 0.975 217 Q CA 1.242 57.049 55.803 0.007 0.000 0.866 217 Q CB -0.711 28.030 28.738 0.005 0.000 0.915 217 Q HN 0.446 nan 8.270 nan 0.000 0.440 218 E N -0.236 119.968 120.200 0.006 0.000 2.152 218 E HA -0.104 4.257 4.350 0.020 0.000 0.192 218 E C 1.850 178.457 176.600 0.012 0.000 0.983 218 E CA 1.063 57.467 56.400 0.007 0.000 0.818 218 E CB 0.123 29.826 29.700 0.005 0.000 0.758 218 E HN 0.156 nan 8.360 nan 0.000 0.467 219 V N 1.349 121.271 119.914 0.013 0.000 2.379 219 V HA -0.207 3.924 4.120 0.020 0.000 0.245 219 V C 2.330 178.433 176.094 0.016 0.000 1.044 219 V CA 1.686 63.995 62.300 0.016 0.000 1.036 219 V CB -0.590 31.244 31.823 0.017 0.000 0.664 219 V HN 0.286 nan 8.190 nan 0.000 0.453 220 A N -0.283 122.542 122.820 0.008 0.000 1.933 220 A HA -0.207 4.125 4.320 0.020 0.000 0.218 220 A C 2.486 180.052 177.584 -0.030 0.000 1.175 220 A CA 2.198 54.228 52.037 -0.012 0.000 0.628 220 A CB -0.646 18.340 19.000 -0.023 0.000 0.814 220 A HN 0.500 nan 8.150 nan 0.000 0.444 221 S N -0.207 115.495 115.700 0.004 0.000 2.368 221 S HA -0.061 4.421 4.470 0.020 0.000 0.225 221 S C 2.307 176.958 174.600 0.086 0.000 1.030 221 S CA 1.217 59.446 58.200 0.048 0.000 0.999 221 S CB -0.441 62.785 63.200 0.043 0.000 0.844 221 S HN 0.808 nan 8.310 nan 0.000 0.459 222 A N 1.038 123.896 122.820 0.063 0.000 1.898 222 A HA -0.031 4.301 4.320 0.020 0.000 0.216 222 A C 2.329 179.977 177.584 0.108 0.000 1.181 222 A CA 1.427 53.524 52.037 0.100 0.000 0.620 222 A CB -0.842 18.196 19.000 0.063 0.000 0.819 222 A HN 0.344 nan 8.150 nan 0.000 0.442 223 V N -0.086 119.858 119.914 0.050 0.000 2.295 223 V HA -0.246 3.886 4.120 0.020 0.000 0.246 223 V C 3.058 179.155 176.094 0.006 0.000 1.049 223 V CA 1.940 64.272 62.300 0.054 0.000 1.024 223 V CB -1.289 30.592 31.823 0.097 0.000 0.648 223 V HN 0.608 nan 8.190 nan 0.000 0.447 224 A N -0.383 122.342 122.820 -0.157 0.000 1.902 224 A HA -0.248 4.083 4.320 0.020 0.000 0.217 224 A C 2.140 179.426 177.584 -0.496 0.000 1.181 224 A CA 2.076 53.881 52.037 -0.386 0.000 0.623 224 A CB -0.744 18.043 19.000 -0.355 0.000 0.818 224 A HN 0.567 nan 8.150 nan 0.000 0.443 225 F N 0.625 120.278 119.950 -0.494 0.000 2.069 225 F HA -0.176 4.362 4.527 0.019 0.000 0.298 225 F C 1.885 177.443 175.800 -0.403 0.000 1.113 225 F CA 1.950 59.566 58.000 -0.640 0.000 1.214 225 F CB -0.208 38.700 39.000 -0.155 0.000 0.978 225 F HN 0.139 nan 8.300 nan 0.000 0.474 226 L N 0.096 121.118 121.223 -0.335 0.000 2.191 226 L HA -0.167 4.185 4.340 0.020 0.000 0.212 226 L C 2.680 179.377 176.870 -0.289 0.000 1.103 226 L CA 0.968 55.603 54.840 -0.341 0.000 0.769 226 L CB -1.023 40.989 42.059 -0.080 0.000 0.908 226 L HN 0.314 nan 8.230 nan 0.000 0.438 227 A N -0.493 122.208 122.820 -0.199 0.000 2.067 227 A HA -0.020 4.312 4.320 0.020 0.000 0.217 227 A C 1.520 179.005 177.584 -0.164 0.000 1.156 227 A CA 0.756 52.738 52.037 -0.092 0.000 0.683 227 A CB -0.286 18.813 19.000 0.165 0.000 0.808 227 A HN 0.453 nan 8.150 nan 0.000 0.455 228 S N -1.332 114.155 115.700 -0.355 0.000 2.645 228 S HA 0.362 4.844 4.470 0.020 0.000 0.266 228 S C 0.883 175.324 174.600 -0.265 0.000 1.258 228 S CA -0.648 57.351 58.200 -0.335 0.000 0.990 228 S CB 0.649 63.465 63.200 -0.640 0.000 0.967 228 S HN 0.273 nan 8.310 nan 0.000 0.556 229 R N 0.839 121.264 120.500 -0.124 0.000 2.285 229 R HA 0.048 4.400 4.340 0.020 0.000 0.213 229 R C 1.588 177.843 176.300 -0.076 0.000 1.068 229 R CA 0.666 56.724 56.100 -0.070 0.000 1.004 229 R CB -0.825 29.474 30.300 -0.001 0.000 0.873 229 R HN 0.730 nan 8.270 nan 0.000 0.467 230 E N 0.296 120.432 120.200 -0.108 0.000 2.338 230 E HA -0.070 4.292 4.350 0.020 0.000 0.197 230 E C 0.702 177.174 176.600 -0.214 0.000 1.007 230 E CA 0.874 57.255 56.400 -0.031 0.000 0.849 230 E CB 0.159 29.965 29.700 0.177 0.000 0.774 230 E HN 0.181 nan 8.360 nan 0.000 0.506 231 A N 1.108 123.652 122.820 -0.460 0.000 2.713 231 A HA 0.129 4.460 4.320 0.020 0.000 0.296 231 A C 1.773 179.253 177.584 -0.173 0.000 1.255 231 A CA 0.164 51.924 52.037 -0.462 0.000 0.955 231 A CB -0.190 18.317 19.000 -0.821 0.000 1.149 231 A HN 0.135 nan 8.150 nan 0.000 0.538 232 S N -1.023 114.637 115.700 -0.067 0.000 2.440 232 S HA -0.138 4.344 4.470 0.020 0.000 0.238 232 S C 0.983 175.662 174.600 0.132 0.000 1.010 232 S CA 1.324 59.535 58.200 0.019 0.000 0.972 232 S CB -0.521 62.703 63.200 0.041 0.000 0.774 232 S HN 0.586 nan 8.310 nan 0.000 0.501 233 F N 1.141 121.068 119.950 -0.038 0.000 2.708 233 F HA 0.535 5.074 4.527 0.020 0.000 0.300 233 F C -0.316 175.478 175.800 -0.011 0.000 1.118 233 F CA -0.917 57.074 58.000 -0.015 0.000 1.307 233 F CB 0.477 39.479 39.000 0.003 0.000 0.986 233 F HN 0.037 nan 8.300 nan 0.000 0.522 234 I N 0.792 121.337 120.570 -0.042 0.000 2.355 234 I HA 0.321 4.503 4.170 0.020 0.000 0.288 234 I C -0.151 175.899 176.117 -0.112 0.000 0.999 234 I CA -0.310 60.943 61.300 -0.079 0.000 1.163 234 I CB 1.729 39.715 38.000 -0.023 0.000 1.316 234 I HN -0.110 nan 8.210 nan 0.000 0.454 235 T N 3.346 117.819 114.554 -0.136 0.000 2.932 235 T HA 0.543 4.905 4.350 0.020 0.000 0.318 235 T C 0.403 175.052 174.700 -0.085 0.000 1.265 235 T CA 0.375 62.412 62.100 -0.105 0.000 1.036 235 T CB 1.556 70.356 68.868 -0.113 0.000 1.209 235 T HN 0.945 nan 8.240 nan 0.000 0.484 236 G N 2.075 110.843 108.800 -0.053 0.000 2.162 236 G HA2 -0.198 3.774 3.960 0.020 0.000 0.260 236 G HA3 -0.198 3.774 3.960 0.020 0.000 0.260 236 G C 0.324 175.212 174.900 -0.020 0.000 0.976 236 G CA 0.712 45.790 45.100 -0.036 0.000 0.655 236 G HN 0.988 nan 8.290 nan 0.000 0.533 237 T N -1.065 113.482 114.554 -0.011 0.000 2.948 237 T HA 0.582 4.944 4.350 0.020 0.000 0.285 237 T C -0.001 174.717 174.700 0.032 0.000 1.019 237 T CA 0.183 62.295 62.100 0.019 0.000 1.013 237 T CB 1.624 70.511 68.868 0.032 0.000 1.117 237 T HN 0.734 nan 8.240 nan 0.000 0.533 238 c N 3.651 122.294 118.600 0.073 0.000 2.345 238 c HA 0.729 5.311 4.570 0.020 0.000 0.323 238 c C -0.536 173.628 174.090 0.124 0.000 1.276 238 c CA -1.002 55.355 56.329 0.047 0.000 1.543 238 c CB -0.407 42.100 42.510 -0.004 0.000 2.211 238 c HN 0.812 nan 8.230 nan 0.000 0.493 239 L N 7.194 128.455 121.223 0.063 0.000 2.261 239 L HA 0.438 4.790 4.340 0.020 0.000 0.289 239 L C -0.857 176.045 176.870 0.054 0.000 1.059 239 L CA 0.110 55.019 54.840 0.115 0.000 0.816 239 L CB 0.008 42.131 42.059 0.106 0.000 1.191 239 L HN 0.693 nan 8.230 nan 0.000 0.431 240 Y N 4.342 124.651 120.300 0.016 0.000 2.393 240 Y HA 0.327 4.889 4.550 0.020 0.000 0.338 240 Y C 0.386 176.299 175.900 0.021 0.000 1.029 240 Y CA -0.190 57.919 58.100 0.014 0.000 1.239 240 Y CB 1.042 39.506 38.460 0.007 0.000 1.170 240 Y HN 0.307 nan 8.280 nan 0.000 0.515 241 V N 4.461 124.415 119.914 0.067 0.000 2.225 241 V HA 0.114 4.246 4.120 0.020 0.000 0.264 241 V C -0.386 175.763 176.094 0.091 0.000 1.067 241 V CA -0.460 61.879 62.300 0.065 0.000 0.903 241 V CB 0.335 32.174 31.823 0.026 0.000 1.136 241 V HN 0.867 nan 8.190 nan 0.000 0.456 242 D N 1.291 121.779 120.400 0.146 0.000 2.540 242 D HA 0.168 4.820 4.640 0.020 0.000 0.229 242 D C 1.404 177.846 176.300 0.236 0.000 1.250 242 D CA 0.294 54.410 54.000 0.194 0.000 0.817 242 D CB 0.560 41.492 40.800 0.220 0.000 1.060 242 D HN 0.519 nan 8.370 nan 0.000 0.508 243 G N 0.430 109.328 108.800 0.163 0.000 2.233 243 G HA2 -0.114 3.857 3.960 0.020 0.000 0.270 243 G HA3 -0.114 3.857 3.960 0.020 0.000 0.270 243 G C 1.263 176.249 174.900 0.144 0.000 1.011 243 G CA 0.754 45.946 45.100 0.153 0.000 0.762 243 G HN 1.467 nan 8.290 nan 0.000 0.511 244 G N -1.898 106.969 108.800 0.112 0.000 2.176 244 G HA2 -0.163 3.809 3.960 0.020 0.000 0.253 244 G HA3 -0.163 3.809 3.960 0.020 0.000 0.253 244 G C 1.132 176.054 174.900 0.038 0.000 0.979 244 G CA 0.931 46.071 45.100 0.066 0.000 0.641 244 G HN 1.465 nan 8.290 nan 0.000 0.530 245 L N 2.104 123.346 121.223 0.033 0.000 2.043 245 L HA -0.010 4.342 4.340 0.020 0.000 0.212 245 L C 2.938 179.782 176.870 -0.044 0.000 1.075 245 L CA 3.339 58.133 54.840 -0.077 0.000 0.752 245 L CB -0.456 41.464 42.059 -0.232 0.000 0.891 245 L HN 0.802 nan 8.230 nan 0.000 0.432 246 S N -0.912 114.786 115.700 -0.003 0.000 2.555 246 S HA -0.064 4.418 4.470 0.020 0.000 0.230 246 S C 1.462 176.023 174.600 -0.064 0.000 0.978 246 S CA 0.762 58.943 58.200 -0.032 0.000 0.934 246 S CB -0.795 62.369 63.200 -0.059 0.000 0.766 246 S HN 0.527 nan 8.310 nan 0.000 0.533 247 I N -1.454 119.087 120.570 -0.048 0.000 3.976 247 I HA 0.457 4.639 4.170 0.020 0.000 0.337 247 I C 0.416 176.517 176.117 -0.027 0.000 1.359 247 I CA -0.736 60.536 61.300 -0.046 0.000 1.098 247 I CB -0.111 37.862 38.000 -0.045 0.000 1.027 247 I HN 0.057 nan 8.210 nan 0.000 0.394 248 R N 2.345 122.832 120.500 -0.022 0.000 2.229 248 R HA 0.766 5.118 4.340 0.020 0.000 0.328 248 R C -0.507 175.785 176.300 -0.012 0.000 1.009 248 R CA -0.374 55.718 56.100 -0.013 0.000 0.864 248 R CB 0.925 31.220 30.300 -0.008 0.000 1.085 248 R HN 0.340 nan 8.270 nan 0.000 0.453 249 A N 5.745 128.561 122.820 -0.006 0.000 2.328 249 A HA 0.358 4.690 4.320 0.020 0.000 0.284 249 A C -1.848 175.738 177.584 0.003 0.000 1.160 249 A CA -1.502 50.533 52.037 -0.003 0.000 0.818 249 A CB 0.522 19.521 19.000 -0.002 0.000 1.087 249 A HN 0.744 nan 8.150 nan 0.000 0.504 250 P HA 0.167 nan 4.420 nan 0.000 0.246 250 P C -0.755 176.552 177.300 0.012 0.000 1.686 250 P CA 0.270 63.377 63.100 0.012 0.000 0.867 250 P CB -0.294 31.415 31.700 0.014 0.000 1.733 251 I N 0.849 121.424 120.570 0.009 0.000 2.382 251 I HA 0.123 4.305 4.170 0.020 0.000 0.286 251 I C 1.135 177.257 176.117 0.008 0.000 1.002 251 I CA -0.912 60.392 61.300 0.008 0.000 1.135 251 I CB 1.576 39.580 38.000 0.006 0.000 1.288 251 I HN 0.020 nan 8.210 nan 0.000 0.448 252 S N 5.041 120.746 115.700 0.008 0.000 2.584 252 S HA 0.575 5.057 4.470 0.020 0.000 0.270 252 S C 0.287 174.890 174.600 0.005 0.000 1.346 252 S CA -0.369 57.835 58.200 0.007 0.000 1.018 252 S CB 0.997 64.201 63.200 0.006 0.000 0.899 252 S HN 0.742 nan 8.310 nan 0.000 0.542 253 T N -1.661 112.896 114.554 0.004 0.000 2.883 253 T HA 0.680 5.042 4.350 0.020 0.000 0.296 253 T C -3.203 171.499 174.700 0.003 0.000 1.117 253 T CA -1.603 60.499 62.100 0.003 0.000 1.006 253 T CB -0.032 68.838 68.868 0.003 0.000 1.191 253 T HN 0.513 nan 8.240 nan 0.000 0.508 254 P HA 0.539 nan 4.420 nan 0.000 0.268 254 P C -0.552 176.749 177.300 0.001 0.000 1.204 254 P CA -0.032 63.069 63.100 0.001 0.000 0.768 254 P CB 0.577 32.278 31.700 0.001 0.000 0.842 255 E N 0.000 120.200 120.200 0.001 0.000 2.725 255 E HA 0.000 4.362 4.350 0.020 0.000 0.291 255 E CA 0.000 56.400 56.400 0.001 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