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 1i2w_1_B DATA FIRST_RESID 30 DATA SEQUENCE KDDFAKLEEQ FDAKLGIFAL DTGTNRTVXT YRPDERFAFA STIKALTVGV DATA SEQUENCE LLQQXXKSIE DLNQRITYTR DDLVNYNPIT EKHVDTGMTL KELADASLRY DATA SEQUENCE SDNTAQNLIL KQIGGPESLK KELRKIGDEV TNPERFEPEL NEVNPGETQD DATA SEQUENCE TSTARALATS LQAFALEDKL PSEKRELLID WMKRNTTGDA LIRAGVPEGW DATA SEQUENCE EVADKTGAGX SYGTRNDIAI IWPXPKGDPV VLAVLSSRDK KDAKYDDKLI DATA SEQUENCE AEATKVVLKA L 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.625 176.600 0.042 0.000 0.988 30 K CA 0.000 56.354 56.287 0.111 0.000 0.838 30 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 31 D N 1.053 121.440 120.400 -0.022 0.000 2.224 31 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 31 D C 0.803 177.045 176.300 -0.096 0.000 0.965 31 D CA 1.035 55.026 54.000 -0.015 0.000 0.852 31 D CB 0.492 41.282 40.800 -0.016 0.000 0.947 31 D HN 0.468 nan 8.370 nan 0.000 0.494 32 D N -0.110 120.149 120.400 -0.234 0.000 2.178 32 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 32 D C 1.818 177.924 176.300 -0.324 0.000 0.980 32 D CA 0.610 54.425 54.000 -0.308 0.000 0.842 32 D CB -0.044 40.488 40.800 -0.447 0.000 0.948 32 D HN 0.206 nan 8.370 nan 0.000 0.472 33 F N 1.428 121.201 119.950 -0.296 0.000 2.206 33 F HA 0.029 4.555 4.527 -0.001 0.000 0.298 33 F C 2.548 178.114 175.800 -0.390 0.000 1.090 33 F CA 0.316 57.989 58.000 -0.544 0.000 1.323 33 F CB -0.976 37.223 39.000 -1.334 0.000 1.028 33 F HN -0.121 nan 8.300 nan 0.000 0.492 34 A N 0.090 122.885 122.820 -0.042 0.000 1.933 34 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 34 A C 2.304 179.944 177.584 0.094 0.000 1.175 34 A CA 1.379 53.499 52.037 0.138 0.000 0.628 34 A CB -0.478 18.634 19.000 0.186 0.000 0.814 34 A HN 0.201 nan 8.150 nan 0.000 0.444 35 K N -0.428 119.996 120.400 0.041 0.000 2.155 35 K HA 0.037 4.357 4.320 -0.001 0.000 0.203 35 K C 1.844 178.490 176.600 0.077 0.000 1.052 35 K CA 0.855 57.166 56.287 0.040 0.000 0.948 35 K CB -0.365 32.136 32.500 0.002 0.000 0.728 35 K HN 0.509 nan 8.250 nan 0.000 0.448 36 L N 1.042 122.328 121.223 0.105 0.000 2.056 36 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 36 L C 2.314 179.342 176.870 0.263 0.000 1.078 36 L CA 1.193 56.165 54.840 0.220 0.000 0.749 36 L CB -0.295 41.880 42.059 0.193 0.000 0.901 36 L HN 0.200 nan 8.230 nan 0.000 0.433 37 E N -0.241 120.074 120.200 0.192 0.000 2.085 37 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 37 E C 2.049 178.754 176.600 0.174 0.000 0.994 37 E CA 1.415 57.937 56.400 0.204 0.000 0.801 37 E CB -0.020 29.813 29.700 0.221 0.000 0.743 37 E HN 0.466 nan 8.360 nan 0.000 0.453 38 E N 0.995 121.273 120.200 0.129 0.000 2.047 38 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 38 E C 2.063 178.690 176.600 0.045 0.000 0.987 38 E CA 0.914 57.363 56.400 0.082 0.000 0.799 38 E CB 0.056 29.791 29.700 0.058 0.000 0.752 38 E HN 0.268 nan 8.360 nan 0.000 0.449 39 Q N -0.759 119.053 119.800 0.020 0.000 2.050 39 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 39 Q C 1.723 177.582 176.000 -0.235 0.000 0.980 39 Q CA 1.493 57.217 55.803 -0.132 0.000 0.840 39 Q CB -0.049 28.564 28.738 -0.209 0.000 0.898 39 Q HN 0.331 nan 8.270 nan 0.000 0.424 40 F N 0.191 120.167 119.950 0.042 0.000 2.765 40 F HA 0.052 4.579 4.527 -0.001 0.000 0.302 40 F C 0.200 176.035 175.800 0.059 0.000 1.111 40 F CA 0.219 58.249 58.000 0.049 0.000 1.359 40 F CB 0.289 39.322 39.000 0.055 0.000 1.097 40 F HN 0.029 nan 8.300 nan 0.000 0.577 41 D N 0.658 121.162 120.400 0.174 0.000 2.689 41 D HA -0.172 4.468 4.640 -0.001 0.000 0.237 41 D C -0.276 176.127 176.300 0.173 0.000 1.148 41 D CA 0.748 54.831 54.000 0.139 0.000 0.656 41 D CB -0.719 40.140 40.800 0.098 0.000 1.050 41 D HN 0.339 nan 8.370 nan 0.000 0.426 42 A N 0.291 123.233 122.820 0.203 0.000 2.532 42 A HA 0.749 5.068 4.320 -0.001 0.000 0.290 42 A C -0.569 177.139 177.584 0.206 0.000 1.143 42 A CA -0.741 51.416 52.037 0.200 0.000 0.728 42 A CB 1.515 20.633 19.000 0.197 0.000 1.317 42 A HN 0.191 nan 8.150 nan 0.000 0.414 43 K N 0.366 120.907 120.400 0.236 0.000 2.164 43 K HA 0.754 5.074 4.320 -0.001 0.000 0.258 43 K C -1.602 175.195 176.600 0.328 0.000 0.951 43 K CA -0.393 56.067 56.287 0.290 0.000 0.844 43 K CB 1.080 33.744 32.500 0.273 0.000 1.099 43 K HN 0.606 nan 8.250 nan 0.000 0.435 44 L N 2.181 123.598 121.223 0.324 0.000 2.346 44 L HA 0.589 4.929 4.340 -0.001 0.000 0.274 44 L C -0.042 176.940 176.870 0.187 0.000 1.007 44 L CA -0.901 54.032 54.840 0.155 0.000 0.818 44 L CB 2.213 44.326 42.059 0.089 0.000 1.284 44 L HN 0.853 nan 8.230 nan 0.000 0.424 45 G N 4.039 112.734 108.800 -0.175 0.000 2.675 45 G HA2 0.705 4.664 3.960 -0.001 0.000 0.297 45 G HA3 0.705 4.664 3.960 -0.001 0.000 0.297 45 G C -1.078 173.728 174.900 -0.158 0.000 1.399 45 G CA -0.186 44.854 45.100 -0.100 0.000 0.981 45 G HN 0.387 nan 8.290 nan 0.000 0.519 46 I N 1.597 122.126 120.570 -0.070 0.000 2.608 46 I HA 0.586 4.755 4.170 -0.001 0.000 0.295 46 I C -1.428 174.711 176.117 0.036 0.000 1.049 46 I CA -0.982 60.251 61.300 -0.112 0.000 1.063 46 I CB 2.669 40.452 38.000 -0.361 0.000 1.248 46 I HN 0.432 nan 8.210 nan 0.000 0.424 47 F N 5.661 125.556 119.950 -0.091 0.000 2.653 47 F HA 0.771 5.298 4.527 -0.001 0.000 0.327 47 F C -1.089 174.687 175.800 -0.040 0.000 1.195 47 F CA -0.321 57.651 58.000 -0.048 0.000 0.993 47 F CB 1.321 40.299 39.000 -0.036 0.000 1.259 47 F HN 0.447 nan 8.300 nan 0.000 0.478 48 A N 5.838 128.216 122.820 -0.737 0.000 2.371 48 A HA 0.841 5.160 4.320 -0.001 0.000 0.311 48 A C -2.373 174.819 177.584 -0.655 0.000 1.068 48 A CA -0.676 51.079 52.037 -0.470 0.000 0.744 48 A CB 1.707 20.577 19.000 -0.216 0.000 1.239 48 A HN 0.944 nan 8.150 nan 0.000 0.435 49 L N 1.700 122.711 121.223 -0.353 0.000 2.439 49 L HA 0.595 4.934 4.340 -0.001 0.000 0.270 49 L C -1.241 175.566 176.870 -0.105 0.000 0.972 49 L CA -0.251 54.458 54.840 -0.219 0.000 0.836 49 L CB 2.007 44.045 42.059 -0.035 0.000 1.255 49 L HN 0.648 nan 8.230 nan 0.000 0.404 50 D N 2.521 122.871 120.400 -0.083 0.000 2.393 50 D HA 0.134 4.773 4.640 -0.001 0.000 0.232 50 D C 1.214 177.486 176.300 -0.046 0.000 1.192 50 D CA 0.407 54.371 54.000 -0.059 0.000 0.882 50 D CB 1.421 42.198 40.800 -0.039 0.000 1.038 50 D HN 0.746 nan 8.370 nan 0.000 0.499 51 T N 0.276 114.799 114.554 -0.052 0.000 2.977 51 T HA -0.047 4.303 4.350 -0.001 0.000 0.271 51 T C 1.752 176.438 174.700 -0.024 0.000 1.105 51 T CA 0.871 62.952 62.100 -0.032 0.000 1.116 51 T CB -0.109 68.737 68.868 -0.037 0.000 0.878 51 T HN 0.328 nan 8.240 nan 0.000 0.509 52 G N 1.200 109.981 108.800 -0.031 0.000 2.494 52 G HA2 0.060 4.019 3.960 -0.001 0.000 0.216 52 G HA3 0.060 4.019 3.960 -0.001 0.000 0.216 52 G C 1.561 176.452 174.900 -0.014 0.000 1.140 52 G CA 1.039 46.126 45.100 -0.021 0.000 0.801 52 G HN 0.687 nan 8.290 nan 0.000 0.536 53 T N -4.086 110.459 114.554 -0.015 0.000 3.016 53 T HA 0.152 4.501 4.350 -0.001 0.000 0.271 53 T C 1.025 175.721 174.700 -0.006 0.000 0.968 53 T CA 0.370 62.465 62.100 -0.009 0.000 0.891 53 T CB 0.168 69.031 68.868 -0.009 0.000 1.149 53 T HN 0.076 nan 8.240 nan 0.000 0.524 54 N N 0.773 119.468 118.700 -0.008 0.000 2.782 54 N HA -0.126 4.614 4.740 -0.001 0.000 0.251 54 N C -0.189 175.317 175.510 -0.007 0.000 1.101 54 N CA 0.542 53.592 53.050 -0.000 0.000 0.764 54 N CB -1.051 37.441 38.487 0.009 0.000 1.122 54 N HN 0.530 nan 8.380 nan 0.000 0.561 55 R N 0.520 121.007 120.500 -0.021 0.000 2.441 55 R HA 0.485 4.824 4.340 -0.001 0.000 0.284 55 R C 0.474 176.733 176.300 -0.068 0.000 1.070 55 R CA 0.200 56.283 56.100 -0.028 0.000 1.047 55 R CB 0.787 31.075 30.300 -0.020 0.000 1.016 55 R HN 0.258 nan 8.270 nan 0.000 0.477 56 T N -1.058 113.446 114.554 -0.083 0.000 2.906 56 T HA 0.741 5.091 4.350 -0.001 0.000 0.295 56 T C -0.564 174.050 174.700 -0.143 0.000 1.075 56 T CA -0.803 61.183 62.100 -0.190 0.000 1.005 56 T CB 1.618 70.349 68.868 -0.230 0.000 1.136 56 T HN 0.203 nan 8.240 nan 0.000 0.498 60 Y N 1.930 122.185 120.300 -0.076 0.000 2.274 60 Y HA 0.508 5.057 4.550 -0.001 0.000 0.323 60 Y C 0.320 176.196 175.900 -0.039 0.000 1.171 60 Y CA -0.647 57.398 58.100 -0.090 0.000 1.163 60 Y CB 1.146 39.377 38.460 -0.383 0.000 1.183 60 Y HN 1.052 nan 8.280 nan 0.000 0.424 61 R N 4.249 124.562 120.500 -0.311 0.000 3.333 61 R HA -0.170 4.170 4.340 -0.001 0.000 0.256 61 R C -2.199 174.114 176.300 0.022 0.000 1.010 61 R CA 0.694 56.703 56.100 -0.151 0.000 0.680 61 R CB -0.891 29.339 30.300 -0.117 0.000 1.102 61 R HN 0.506 nan 8.270 nan 0.000 0.440 62 P HA -0.141 nan 4.420 nan 0.000 0.222 62 P C 0.210 177.545 177.300 0.059 0.000 1.147 62 P CA 1.206 64.372 63.100 0.109 0.000 0.790 62 P CB 0.226 32.045 31.700 0.199 0.000 0.780 63 D N -0.409 120.010 120.400 0.032 0.000 2.501 63 D HA 0.109 4.748 4.640 -0.001 0.000 0.226 63 D C 0.250 176.556 176.300 0.011 0.000 1.198 63 D CA 0.029 54.034 54.000 0.009 0.000 0.830 63 D CB 0.664 41.455 40.800 -0.016 0.000 1.014 63 D HN 0.294 nan 8.370 nan 0.000 0.496 64 E N 1.356 121.587 120.200 0.051 0.000 2.259 64 E HA 0.247 4.596 4.350 -0.001 0.000 0.281 64 E C 0.301 176.908 176.600 0.011 0.000 1.027 64 E CA -0.318 56.074 56.400 -0.014 0.000 0.838 64 E CB 1.917 31.605 29.700 -0.021 0.000 1.066 64 E HN -0.051 nan 8.360 nan 0.000 0.401 65 R N 2.180 122.602 120.500 -0.130 0.000 2.490 65 R HA 0.366 4.705 4.340 -0.001 0.000 0.280 65 R C -0.580 175.549 176.300 -0.285 0.000 1.077 65 R CA 0.164 56.209 56.100 -0.091 0.000 1.065 65 R CB 0.494 30.728 30.300 -0.110 0.000 1.003 65 R HN 0.318 nan 8.270 nan 0.000 0.470 66 F N -0.243 119.675 119.950 -0.054 0.000 2.613 66 F HA 0.409 4.935 4.527 -0.001 0.000 0.314 66 F C 0.015 175.757 175.800 -0.097 0.000 1.075 66 F CA -1.025 56.938 58.000 -0.062 0.000 0.945 66 F CB 1.548 40.532 39.000 -0.026 0.000 1.310 66 F HN 0.489 nan 8.300 nan 0.000 0.467 67 A N 1.435 124.291 122.820 0.059 0.000 2.450 67 A HA 0.336 4.655 4.320 -0.001 0.000 0.255 67 A C 0.480 178.050 177.584 -0.024 0.000 1.096 67 A CA -0.239 51.721 52.037 -0.129 0.000 0.778 67 A CB -0.431 18.512 19.000 -0.095 0.000 1.031 67 A HN 0.730 nan 8.150 nan 0.000 0.494 68 F N 2.071 122.049 119.950 0.047 0.000 2.558 68 F HA 0.391 4.918 4.527 -0.001 0.000 0.298 68 F C 1.304 177.104 175.800 0.001 0.000 1.119 68 F CA -0.121 57.893 58.000 0.022 0.000 1.451 68 F CB -1.589 37.418 39.000 0.011 0.000 1.091 68 F HN 1.029 nan 8.300 nan 0.000 0.563 69 A N 0.812 123.823 122.820 0.320 0.000 5.578 69 A HA -0.361 3.958 4.320 -0.001 0.000 0.312 69 A C 1.880 179.614 177.584 0.250 0.000 1.861 69 A CA 2.157 54.327 52.037 0.223 0.000 0.719 69 A CB -2.142 16.909 19.000 0.084 0.000 1.323 69 A HN 0.448 nan 8.150 nan 0.000 0.387 70 S N 0.147 115.911 115.700 0.107 0.000 2.469 70 S HA -0.077 4.392 4.470 -0.001 0.000 0.238 70 S C 1.965 176.576 174.600 0.019 0.000 0.998 70 S CA 2.178 60.412 58.200 0.056 0.000 0.957 70 S CB -0.832 62.381 63.200 0.021 0.000 0.764 70 S HN 1.612 nan 8.310 nan 0.000 0.514 71 T N 0.348 114.920 114.554 0.030 0.000 2.849 71 T HA -0.070 4.280 4.350 -0.001 0.000 0.270 71 T C 1.605 176.240 174.700 -0.109 0.000 1.066 71 T CA 0.791 62.879 62.100 -0.020 0.000 1.130 71 T CB -0.523 68.349 68.868 0.008 0.000 0.864 71 T HN 0.296 nan 8.240 nan 0.000 0.481 72 I N 1.379 121.823 120.570 -0.210 0.000 2.530 72 I HA -0.056 4.114 4.170 -0.001 0.000 0.257 72 I C 2.229 178.206 176.117 -0.233 0.000 1.179 72 I CA 1.075 62.118 61.300 -0.428 0.000 1.440 72 I CB -0.333 37.223 38.000 -0.740 0.000 1.087 72 I HN 0.199 nan 8.210 nan 0.000 0.440 73 K N 0.198 120.518 120.400 -0.133 0.000 2.147 73 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 73 K C 2.123 178.657 176.600 -0.110 0.000 1.049 73 K CA 1.323 57.547 56.287 -0.105 0.000 0.936 73 K CB -0.319 32.144 32.500 -0.062 0.000 0.722 73 K HN 0.454 nan 8.250 nan 0.000 0.446 74 A N 0.767 123.534 122.820 -0.089 0.000 1.929 74 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 74 A C 1.936 179.457 177.584 -0.104 0.000 1.176 74 A CA 1.066 53.067 52.037 -0.060 0.000 0.628 74 A CB -0.264 18.729 19.000 -0.012 0.000 0.816 74 A HN 0.080 nan 8.150 nan 0.000 0.444 75 L N -0.213 120.940 121.223 -0.117 0.000 2.156 75 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 75 L C 2.606 179.334 176.870 -0.237 0.000 1.095 75 L CA 2.140 56.907 54.840 -0.121 0.000 0.770 75 L CB -1.147 40.870 42.059 -0.070 0.000 0.914 75 L HN 0.342 nan 8.230 nan 0.000 0.439 76 T N -1.329 113.102 114.554 -0.205 0.000 2.737 76 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 76 T C 2.051 176.625 174.700 -0.210 0.000 1.038 76 T CA 1.376 63.361 62.100 -0.192 0.000 1.144 76 T CB -0.234 68.538 68.868 -0.161 0.000 0.866 76 T HN 0.069 nan 8.240 nan 0.000 0.434 77 V N 1.464 121.259 119.914 -0.198 0.000 2.407 77 V HA -0.100 4.019 4.120 -0.001 0.000 0.248 77 V C 2.833 178.783 176.094 -0.240 0.000 1.055 77 V CA 1.898 64.099 62.300 -0.166 0.000 1.049 77 V CB -1.306 30.452 31.823 -0.108 0.000 0.662 77 V HN 0.606 nan 8.190 nan 0.000 0.455 78 G N -0.225 108.289 108.800 -0.476 0.000 2.440 78 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 78 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 78 G C 1.629 175.975 174.900 -0.922 0.000 1.154 78 G CA 1.268 45.777 45.100 -0.986 0.000 0.767 78 G HN 0.415 nan 8.290 nan 0.000 0.552 79 V N 0.558 120.080 119.914 -0.653 0.000 2.548 79 V HA -0.074 4.045 4.120 -0.001 0.000 0.249 79 V C 2.616 178.632 176.094 -0.130 0.000 1.055 79 V CA 1.403 63.554 62.300 -0.249 0.000 1.065 79 V CB -0.281 31.474 31.823 -0.114 0.000 0.681 79 V HN 0.351 nan 8.190 nan 0.000 0.462 80 L N -0.016 121.123 121.223 -0.140 0.000 1.994 80 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 80 L C 2.206 179.059 176.870 -0.029 0.000 1.071 80 L CA 1.943 56.744 54.840 -0.065 0.000 0.745 80 L CB -0.517 41.505 42.059 -0.062 0.000 0.892 80 L HN 0.192 nan 8.230 nan 0.000 0.431 81 L N -0.731 120.473 121.223 -0.031 0.000 2.187 81 L HA -0.233 4.107 4.340 -0.001 0.000 0.213 81 L C 2.619 179.500 176.870 0.019 0.000 1.100 81 L CA 1.262 56.111 54.840 0.016 0.000 0.765 81 L CB -0.598 41.477 42.059 0.026 0.000 0.904 81 L HN 0.519 nan 8.230 nan 0.000 0.437 82 Q N -0.334 119.470 119.800 0.007 0.000 2.245 82 Q HA -0.068 4.271 4.340 -0.001 0.000 0.201 82 Q C 0.673 176.698 176.000 0.042 0.000 0.955 82 Q CA 0.749 56.585 55.803 0.056 0.000 0.870 82 Q CB 0.400 29.202 28.738 0.107 0.000 0.945 82 Q HN 0.581 nan 8.270 nan 0.000 0.461 87 S N 1.086 116.801 115.700 0.026 0.000 2.652 87 S HA 0.338 4.807 4.470 -0.001 0.000 0.270 87 S C 1.747 176.364 174.600 0.028 0.000 1.243 87 S CA -0.928 57.286 58.200 0.024 0.000 0.999 87 S CB 0.618 63.829 63.200 0.018 0.000 0.973 87 S HN 0.539 nan 8.310 nan 0.000 0.544 88 I N 0.120 120.703 120.570 0.022 0.000 2.315 88 I HA -0.146 4.023 4.170 -0.001 0.000 0.251 88 I C 2.204 178.338 176.117 0.027 0.000 1.125 88 I CA 1.390 62.703 61.300 0.022 0.000 1.392 88 I CB -1.236 36.766 38.000 0.003 0.000 1.065 88 I HN 0.615 nan 8.210 nan 0.000 0.424 89 E N 1.129 121.342 120.200 0.021 0.000 2.112 89 E HA -0.145 4.204 4.350 -0.001 0.000 0.190 89 E C 1.740 178.355 176.600 0.026 0.000 0.979 89 E CA 0.893 57.306 56.400 0.021 0.000 0.814 89 E CB -0.252 29.457 29.700 0.015 0.000 0.762 89 E HN 0.414 nan 8.360 nan 0.000 0.460 90 D N 0.453 120.868 120.400 0.026 0.000 2.221 90 D HA -0.124 4.515 4.640 -0.001 0.000 0.204 90 D C 1.870 178.190 176.300 0.035 0.000 0.982 90 D CA 0.444 54.461 54.000 0.027 0.000 0.857 90 D CB -0.141 40.675 40.800 0.026 0.000 0.934 90 D HN 0.195 nan 8.370 nan 0.000 0.475 91 L N 0.150 121.401 121.223 0.047 0.000 2.353 91 L HA -0.112 4.228 4.340 -0.001 0.000 0.220 91 L C 1.472 178.376 176.870 0.056 0.000 1.133 91 L CA 0.813 55.691 54.840 0.065 0.000 0.798 91 L CB -0.434 41.688 42.059 0.104 0.000 0.922 91 L HN 0.064 nan 8.230 nan 0.000 0.445 92 N N -0.529 118.197 118.700 0.043 0.000 2.446 92 N HA -0.105 4.634 4.740 -0.001 0.000 0.179 92 N C 0.857 176.383 175.510 0.027 0.000 1.054 92 N CA -0.168 52.903 53.050 0.034 0.000 0.905 92 N CB 0.161 38.665 38.487 0.027 0.000 0.973 92 N HN 0.325 nan 8.380 nan 0.000 0.448 93 Q N 2.143 121.959 119.800 0.026 0.000 2.308 93 Q HA -0.083 4.257 4.340 -0.001 0.000 0.313 93 Q C -0.321 175.693 176.000 0.024 0.000 1.075 93 Q CA 0.263 56.080 55.803 0.023 0.000 0.995 93 Q CB 0.577 29.329 28.738 0.023 0.000 1.107 93 Q HN 0.145 nan 8.270 nan 0.000 0.380 94 R N 3.643 124.156 120.500 0.022 0.000 2.539 94 R HA 0.317 4.657 4.340 -0.001 0.000 0.275 94 R C -0.375 175.947 176.300 0.038 0.000 1.077 94 R CA -0.371 55.745 56.100 0.026 0.000 1.097 94 R CB 0.665 30.975 30.300 0.017 0.000 1.018 94 R HN 0.615 nan 8.270 nan 0.000 0.483 95 I N 1.867 122.474 120.570 0.061 0.000 2.436 95 I HA 0.117 4.286 4.170 -0.001 0.000 0.289 95 I C 0.480 176.680 176.117 0.138 0.000 1.010 95 I CA -0.440 60.916 61.300 0.093 0.000 1.098 95 I CB 1.667 39.725 38.000 0.098 0.000 1.266 95 I HN 0.497 nan 8.210 nan 0.000 0.434 96 T N 6.890 121.507 114.554 0.105 0.000 2.771 96 T HA 0.724 5.074 4.350 -0.001 0.000 0.281 96 T C -0.830 173.945 174.700 0.124 0.000 0.982 96 T CA -0.186 61.945 62.100 0.051 0.000 0.978 96 T CB 0.663 69.529 68.868 -0.004 0.000 0.930 96 T HN 0.468 nan 8.240 nan 0.000 0.447 97 Y N 0.876 121.176 120.300 0.001 0.000 2.644 97 Y HA 0.815 5.364 4.550 -0.001 0.000 0.338 97 Y C -0.023 175.875 175.900 -0.004 0.000 1.119 97 Y CA -1.005 57.093 58.100 -0.003 0.000 1.060 97 Y CB 0.937 39.396 38.460 -0.002 0.000 1.294 97 Y HN 0.764 nan 8.280 nan 0.000 0.472 98 T N -2.303 112.317 114.554 0.111 0.000 2.762 98 T HA 0.393 4.743 4.350 -0.001 0.000 0.272 98 T C 0.570 175.340 174.700 0.115 0.000 0.982 98 T CA -0.964 61.147 62.100 0.018 0.000 1.013 98 T CB 1.721 70.595 68.868 0.010 0.000 1.309 98 T HN 0.789 nan 8.240 nan 0.000 0.572 99 R N -0.001 120.528 120.500 0.049 0.000 2.235 99 R HA -0.018 4.321 4.340 -0.001 0.000 0.213 99 R C 1.114 177.446 176.300 0.054 0.000 1.059 99 R CA 1.129 57.263 56.100 0.056 0.000 0.997 99 R CB -0.686 29.625 30.300 0.019 0.000 0.884 99 R HN 0.709 nan 8.270 nan 0.000 0.462 100 D N 0.184 120.611 120.400 0.046 0.000 2.178 100 D HA -0.118 4.522 4.640 -0.001 0.000 0.202 100 D C 0.791 177.110 176.300 0.032 0.000 0.974 100 D CA 1.087 55.103 54.000 0.028 0.000 0.841 100 D CB 0.121 40.931 40.800 0.017 0.000 0.953 100 D HN 0.168 nan 8.370 nan 0.000 0.478 101 D N -0.247 120.195 120.400 0.071 0.000 2.349 101 D HA 0.005 4.644 4.640 -0.001 0.000 0.224 101 D C 0.040 176.356 176.300 0.026 0.000 1.029 101 D CA 0.096 54.127 54.000 0.052 0.000 0.879 101 D CB 0.205 41.072 40.800 0.112 0.000 0.906 101 D HN 0.154 nan 8.370 nan 0.000 0.528 102 L N 1.225 122.482 121.223 0.056 0.000 2.349 102 L HA 0.145 4.484 4.340 -0.001 0.000 0.275 102 L C 0.896 177.777 176.870 0.018 0.000 1.115 102 L CA -0.344 54.515 54.840 0.032 0.000 0.820 102 L CB 1.388 43.483 42.059 0.059 0.000 1.135 102 L HN -0.166 nan 8.230 nan 0.000 0.445 103 V N 1.909 121.832 119.914 0.015 0.000 6.113 103 V HA 0.445 4.565 4.120 -0.001 0.000 0.273 103 V C 0.940 177.066 176.094 0.054 0.000 1.580 103 V CA 0.367 62.688 62.300 0.034 0.000 0.634 103 V CB -0.027 31.824 31.823 0.047 0.000 1.447 103 V HN 0.818 nan 8.190 nan 0.000 0.389 104 N N -1.847 116.904 118.700 0.085 0.000 2.424 104 N HA 0.052 4.792 4.740 -0.001 0.000 0.178 104 N C -0.127 175.504 175.510 0.201 0.000 1.060 104 N CA 0.443 53.562 53.050 0.115 0.000 0.901 104 N CB 0.139 38.690 38.487 0.107 0.000 0.979 104 N HN 0.702 nan 8.380 nan 0.000 0.451 105 Y N 0.962 121.276 120.300 0.024 0.000 2.294 105 Y HA 0.347 4.897 4.550 -0.001 0.000 0.329 105 Y C -1.791 174.119 175.900 0.017 0.000 1.135 105 Y CA -1.501 56.614 58.100 0.026 0.000 1.213 105 Y CB 0.731 39.213 38.460 0.037 0.000 1.141 105 Y HN 0.119 nan 8.280 nan 0.000 0.446 106 N N 7.953 126.456 118.700 -0.327 0.000 2.703 106 N HA 0.156 4.895 4.740 -0.001 0.000 0.283 106 N C -2.573 172.735 175.510 -0.337 0.000 1.851 106 N CA -1.275 51.613 53.050 -0.270 0.000 0.826 106 N CB 1.406 39.822 38.487 -0.119 0.000 1.239 106 N HN 0.400 nan 8.380 nan 0.000 0.495 107 P HA -0.133 nan 4.420 nan 0.000 0.217 107 P C 1.246 178.368 177.300 -0.296 0.000 1.151 107 P CA 1.090 63.940 63.100 -0.416 0.000 0.849 107 P CB 0.567 32.007 31.700 -0.434 0.000 0.787 108 I N -0.450 119.973 120.570 -0.245 0.000 2.685 108 I HA -0.056 4.114 4.170 -0.001 0.000 0.251 108 I C 2.444 178.573 176.117 0.021 0.000 1.102 108 I CA 1.842 63.063 61.300 -0.132 0.000 1.442 108 I CB -2.366 35.567 38.000 -0.111 0.000 1.194 108 I HN 0.044 nan 8.210 nan 0.000 0.448 109 T N 0.380 114.943 114.554 0.015 0.000 2.897 109 T HA -0.216 4.133 4.350 -0.001 0.000 0.271 109 T C 1.458 176.253 174.700 0.158 0.000 1.084 109 T CA 1.427 63.599 62.100 0.119 0.000 1.123 109 T CB -0.696 68.109 68.868 -0.106 0.000 0.865 109 T HN 0.613 nan 8.240 nan 0.000 0.496 110 E N 1.669 121.870 120.200 0.001 0.000 2.418 110 E HA -0.097 4.252 4.350 -0.001 0.000 0.197 110 E C 1.583 178.122 176.600 -0.101 0.000 1.026 110 E CA 0.565 56.950 56.400 -0.026 0.000 0.862 110 E CB -0.158 29.497 29.700 -0.076 0.000 0.799 110 E HN 0.524 nan 8.360 nan 0.000 0.518 111 K N -0.013 120.251 120.400 -0.227 0.000 2.372 111 K HA 0.126 4.446 4.320 -0.001 0.000 0.200 111 K C 0.111 176.278 176.600 -0.723 0.000 1.022 111 K CA -0.033 55.975 56.287 -0.466 0.000 1.125 111 K CB 0.511 32.663 32.500 -0.581 0.000 0.855 111 K HN 0.258 nan 8.250 nan 0.000 0.524 112 H N -0.166 118.917 119.070 0.022 0.000 2.777 112 H HA 0.082 4.637 4.556 -0.001 0.000 0.244 112 H C 1.419 176.672 175.328 -0.126 0.000 1.185 112 H CA -0.147 55.898 56.048 -0.005 0.000 0.945 112 H CB 0.304 30.097 29.762 0.052 0.000 1.994 112 H HN -0.121 nan 8.280 nan 0.000 0.638 113 V N -0.330 119.519 119.914 -0.108 0.000 2.332 113 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 113 V C 1.913 177.781 176.094 -0.376 0.000 1.055 113 V CA 1.923 64.005 62.300 -0.363 0.000 1.038 113 V CB 0.023 31.753 31.823 -0.154 0.000 0.651 113 V HN 0.316 nan 8.190 nan 0.000 0.450 114 D N 0.256 120.544 120.400 -0.188 0.000 2.183 114 D HA -0.062 4.578 4.640 -0.001 0.000 0.205 114 D C 2.360 178.593 176.300 -0.112 0.000 0.962 114 D CA 1.791 55.708 54.000 -0.139 0.000 0.849 114 D CB -0.052 40.698 40.800 -0.083 0.000 0.978 114 D HN 0.531 nan 8.370 nan 0.000 0.488 115 T N -0.201 114.313 114.554 -0.066 0.000 2.812 115 T HA 0.243 4.592 4.350 -0.001 0.000 0.264 115 T C 1.314 175.985 174.700 -0.047 0.000 1.042 115 T CA 0.912 62.998 62.100 -0.023 0.000 1.140 115 T CB -0.075 68.825 68.868 0.053 0.000 0.870 115 T HN 0.413 nan 8.240 nan 0.000 0.445 116 G N 0.664 109.414 108.800 -0.082 0.000 2.631 116 G HA2 0.036 3.996 3.960 -0.001 0.000 0.504 116 G HA3 0.036 3.996 3.960 -0.001 0.000 0.504 116 G C -1.027 173.915 174.900 0.070 0.000 1.306 116 G CA -0.658 44.409 45.100 -0.055 0.000 0.897 116 G HN 0.397 nan 8.290 nan 0.000 0.520 117 M N 0.269 119.948 119.600 0.132 0.000 2.520 117 M HA 0.526 5.005 4.480 -0.001 0.000 0.283 117 M C 0.507 176.830 176.300 0.038 0.000 1.237 117 M CA -0.374 54.959 55.300 0.055 0.000 0.885 117 M CB 2.744 35.394 32.600 0.083 0.000 1.727 117 M HN 1.146 nan 8.290 nan 0.000 0.468 118 T N -1.006 113.547 114.554 -0.000 0.000 2.899 118 T HA 0.442 4.791 4.350 -0.001 0.000 0.284 118 T C 1.105 175.807 174.700 0.003 0.000 1.004 118 T CA -0.854 61.253 62.100 0.011 0.000 1.043 118 T CB 0.777 69.653 68.868 0.014 0.000 1.013 118 T HN 0.647 nan 8.240 nan 0.000 0.518 119 L N 0.427 121.657 121.223 0.012 0.000 2.079 119 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 119 L C 2.989 179.848 176.870 -0.018 0.000 1.081 119 L CA 1.551 56.388 54.840 -0.005 0.000 0.752 119 L CB -0.509 41.558 42.059 0.014 0.000 0.896 119 L HN 0.822 nan 8.230 nan 0.000 0.433 120 K N 0.159 120.587 120.400 0.047 0.000 2.097 120 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 120 K C 1.954 178.563 176.600 0.016 0.000 1.049 120 K CA 1.453 57.820 56.287 0.133 0.000 0.933 120 K CB 0.095 32.722 32.500 0.212 0.000 0.717 120 K HN 0.305 nan 8.250 nan 0.000 0.442 121 E N 0.352 120.543 120.200 -0.016 0.000 2.072 121 E HA -0.122 4.227 4.350 -0.001 0.000 0.190 121 E C 1.980 178.503 176.600 -0.128 0.000 0.982 121 E CA 0.857 57.222 56.400 -0.059 0.000 0.803 121 E CB 0.089 29.744 29.700 -0.075 0.000 0.755 121 E HN 0.231 nan 8.360 nan 0.000 0.453 122 L N 0.266 121.411 121.223 -0.130 0.000 2.056 122 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 122 L C 2.550 179.268 176.870 -0.253 0.000 1.078 122 L CA 0.982 55.730 54.840 -0.153 0.000 0.749 122 L CB -0.467 41.519 42.059 -0.121 0.000 0.901 122 L HN 0.170 nan 8.230 nan 0.000 0.433 123 A N -0.324 122.268 122.820 -0.380 0.000 1.908 123 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 123 A C 2.136 179.188 177.584 -0.887 0.000 1.181 123 A CA 2.105 53.746 52.037 -0.661 0.000 0.627 123 A CB -0.702 17.718 19.000 -0.966 0.000 0.818 123 A HN 0.478 nan 8.150 nan 0.000 0.445 124 D N -0.009 119.837 120.400 -0.924 0.000 2.104 124 D HA -0.124 4.515 4.640 -0.001 0.000 0.194 124 D C 2.151 178.306 176.300 -0.243 0.000 0.994 124 D CA 1.574 55.143 54.000 -0.718 0.000 0.830 124 D CB -0.124 40.523 40.800 -0.256 0.000 0.959 124 D HN 0.337 nan 8.370 nan 0.000 0.452 125 A N 0.322 123.068 122.820 -0.122 0.000 1.902 125 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 125 A C 2.409 180.017 177.584 0.039 0.000 1.181 125 A CA 2.208 54.277 52.037 0.053 0.000 0.623 125 A CB -0.817 18.173 19.000 -0.017 0.000 0.818 125 A HN 0.323 nan 8.150 nan 0.000 0.443 126 S N -0.477 115.171 115.700 -0.087 0.000 2.356 126 S HA -0.092 4.378 4.470 -0.001 0.000 0.223 126 S C 1.971 176.533 174.600 -0.063 0.000 1.032 126 S CA 1.509 59.668 58.200 -0.069 0.000 1.005 126 S CB -0.463 62.661 63.200 -0.127 0.000 0.867 126 S HN 0.475 nan 8.310 nan 0.000 0.449 127 L N 0.586 121.723 121.223 -0.143 0.000 2.044 127 L HA 0.033 4.372 4.340 -0.001 0.000 0.205 127 L C 2.863 179.693 176.870 -0.068 0.000 1.075 127 L CA 1.172 55.954 54.840 -0.096 0.000 0.747 127 L CB -0.439 41.555 42.059 -0.110 0.000 0.903 127 L HN 0.275 nan 8.230 nan 0.000 0.435 128 R N -1.404 119.032 120.500 -0.106 0.000 2.210 128 R HA -0.005 4.335 4.340 -0.001 0.000 0.203 128 R C 1.084 177.096 176.300 -0.481 0.000 1.010 128 R CA 0.796 56.744 56.100 -0.254 0.000 1.008 128 R CB 0.151 30.278 30.300 -0.288 0.000 0.923 128 R HN 0.356 nan 8.270 nan 0.000 0.469 129 Y N -0.908 119.410 120.300 0.030 0.000 2.527 129 Y HA 0.217 4.767 4.550 -0.001 0.000 0.247 129 Y C 0.716 176.709 175.900 0.155 0.000 1.138 129 Y CA -0.344 57.805 58.100 0.081 0.000 1.228 129 Y CB 1.103 39.588 38.460 0.043 0.000 1.252 129 Y HN -0.152 nan 8.280 nan 0.000 0.531 130 S N 1.506 117.321 115.700 0.193 0.000 3.635 130 S HA -0.220 4.249 4.470 -0.001 0.000 0.328 130 S C -0.156 174.608 174.600 0.273 0.000 1.135 130 S CA 0.584 58.892 58.200 0.180 0.000 0.942 130 S CB -1.249 62.044 63.200 0.155 0.000 0.930 130 S HN 0.588 nan 8.310 nan 0.000 0.512 131 D N 0.697 121.214 120.400 0.194 0.000 2.434 131 D HA 0.078 4.718 4.640 -0.001 0.000 0.252 131 D C 1.264 177.618 176.300 0.091 0.000 1.185 131 D CA -0.046 54.019 54.000 0.108 0.000 0.886 131 D CB 0.393 41.197 40.800 0.007 0.000 1.148 131 D HN 0.345 nan 8.370 nan 0.000 0.483 132 N N 2.006 120.784 118.700 0.131 0.000 2.171 132 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 132 N C 1.551 177.082 175.510 0.035 0.000 1.021 132 N CA 0.993 54.104 53.050 0.101 0.000 0.854 132 N CB -0.077 38.497 38.487 0.145 0.000 0.994 132 N HN 0.438 nan 8.380 nan 0.000 0.426 133 T N 0.779 115.320 114.554 -0.022 0.000 2.746 133 T HA -0.046 4.303 4.350 -0.001 0.000 0.267 133 T C 1.948 176.567 174.700 -0.135 0.000 1.039 133 T CA 1.275 63.318 62.100 -0.095 0.000 1.142 133 T CB -0.347 68.411 68.868 -0.183 0.000 0.866 133 T HN 0.299 nan 8.240 nan 0.000 0.444 134 A N 1.635 124.378 122.820 -0.130 0.000 1.883 134 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 134 A C 2.306 179.840 177.584 -0.084 0.000 1.186 134 A CA 2.158 54.116 52.037 -0.133 0.000 0.624 134 A CB -0.853 18.080 19.000 -0.111 0.000 0.822 134 A HN 0.475 nan 8.150 nan 0.000 0.444 135 Q N 0.632 120.406 119.800 -0.043 0.000 2.061 135 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 135 Q C 1.688 177.699 176.000 0.019 0.000 0.984 135 Q CA 2.533 58.322 55.803 -0.024 0.000 0.846 135 Q CB -0.801 27.938 28.738 0.001 0.000 0.902 135 Q HN 0.802 nan 8.270 nan 0.000 0.421 136 N N -0.825 117.923 118.700 0.079 0.000 2.120 136 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 136 N C 1.350 176.956 175.510 0.160 0.000 1.024 136 N CA 0.986 54.173 53.050 0.230 0.000 0.852 136 N CB -0.083 38.529 38.487 0.209 0.000 1.003 136 N HN 0.154 nan 8.380 nan 0.000 0.424 137 L N 1.266 122.501 121.223 0.020 0.000 2.046 137 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 137 L C 2.018 178.895 176.870 0.011 0.000 1.077 137 L CA 1.343 56.176 54.840 -0.012 0.000 0.747 137 L CB -0.819 41.175 42.059 -0.109 0.000 0.896 137 L HN 0.236 nan 8.230 nan 0.000 0.432 138 I N -1.490 119.070 120.570 -0.016 0.000 2.252 138 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 138 I C 2.491 178.603 176.117 -0.009 0.000 1.102 138 I CA 0.808 62.090 61.300 -0.030 0.000 1.385 138 I CB -0.223 37.733 38.000 -0.072 0.000 1.064 138 I HN 0.191 nan 8.210 nan 0.000 0.414 139 L N 0.734 121.961 121.223 0.006 0.000 2.042 139 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 139 L C 2.576 179.485 176.870 0.065 0.000 1.076 139 L CA 1.801 56.628 54.840 -0.021 0.000 0.749 139 L CB -0.303 41.686 42.059 -0.117 0.000 0.893 139 L HN 0.239 nan 8.230 nan 0.000 0.432 140 K N -0.907 119.601 120.400 0.179 0.000 2.097 140 K HA -0.244 4.076 4.320 -0.001 0.000 0.206 140 K C 2.055 178.705 176.600 0.084 0.000 1.049 140 K CA 1.210 57.603 56.287 0.176 0.000 0.933 140 K CB -0.070 32.521 32.500 0.152 0.000 0.717 140 K HN 0.143 nan 8.250 nan 0.000 0.442 141 Q N 0.959 120.790 119.800 0.052 0.000 2.170 141 Q HA -0.102 4.237 4.340 -0.001 0.000 0.203 141 Q C 1.720 177.733 176.000 0.021 0.000 0.976 141 Q CA 1.289 57.109 55.803 0.029 0.000 0.858 141 Q CB -0.047 28.699 28.738 0.014 0.000 0.907 141 Q HN 0.561 nan 8.270 nan 0.000 0.433 142 I N -5.438 115.139 120.570 0.011 0.000 3.793 142 I HA 0.400 4.569 4.170 -0.001 0.000 0.315 142 I C 0.993 177.116 176.117 0.009 0.000 1.275 142 I CA 0.768 62.069 61.300 0.001 0.000 1.214 142 I CB 0.243 38.229 38.000 -0.023 0.000 1.018 142 I HN 0.176 nan 8.210 nan 0.000 0.439 143 G N 0.664 109.481 108.800 0.028 0.000 2.211 143 G HA2 0.093 4.052 3.960 -0.001 0.000 0.201 143 G HA3 0.093 4.052 3.960 -0.001 0.000 0.201 143 G C 0.633 175.562 174.900 0.049 0.000 0.997 143 G CA -0.353 44.770 45.100 0.038 0.000 0.652 143 G HN 1.489 nan 8.290 nan 0.000 0.500 144 G N -0.767 108.051 108.800 0.030 0.000 2.655 144 G HA2 0.260 4.219 3.960 -0.001 0.000 0.680 144 G HA3 0.260 4.219 3.960 -0.001 0.000 0.680 144 G C -1.126 173.695 174.900 -0.132 0.000 1.302 144 G CA 0.216 45.308 45.100 -0.013 0.000 0.872 144 G HN 0.508 nan 8.290 nan 0.000 0.540 145 P HA -0.068 nan 4.420 nan 0.000 0.216 145 P C 1.611 178.871 177.300 -0.068 0.000 1.153 145 P CA 2.178 65.172 63.100 -0.176 0.000 0.858 145 P CB -0.039 31.551 31.700 -0.183 0.000 0.789 146 E N -0.582 119.600 120.200 -0.030 0.000 2.085 146 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 146 E C 2.055 178.653 176.600 -0.004 0.000 0.994 146 E CA 1.565 57.963 56.400 -0.004 0.000 0.801 146 E CB -1.526 28.182 29.700 0.014 0.000 0.743 146 E HN 0.150 nan 8.360 nan 0.000 0.453 147 S N 0.320 116.016 115.700 -0.008 0.000 2.383 147 S HA -0.043 4.426 4.470 -0.001 0.000 0.227 147 S C 1.720 176.314 174.600 -0.009 0.000 1.026 147 S CA 0.736 58.935 58.200 -0.002 0.000 0.981 147 S CB -0.286 62.915 63.200 0.002 0.000 0.818 147 S HN 0.202 nan 8.310 nan 0.000 0.472 148 L N 2.323 123.527 121.223 -0.032 0.000 2.017 148 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 148 L C 2.133 178.995 176.870 -0.013 0.000 1.073 148 L CA 1.924 56.742 54.840 -0.037 0.000 0.745 148 L CB -0.599 41.410 42.059 -0.084 0.000 0.894 148 L HN 0.157 nan 8.230 nan 0.000 0.432 149 K N -0.721 119.672 120.400 -0.012 0.000 2.026 149 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 149 K C 2.231 178.837 176.600 0.010 0.000 1.048 149 K CA 1.374 57.663 56.287 0.004 0.000 0.929 149 K CB -0.102 32.404 32.500 0.010 0.000 0.713 149 K HN 0.210 nan 8.250 nan 0.000 0.439 150 K N 0.429 120.834 120.400 0.009 0.000 2.063 150 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 150 K C 1.998 178.609 176.600 0.019 0.000 1.048 150 K CA 1.363 57.657 56.287 0.012 0.000 0.928 150 K CB -0.020 32.487 32.500 0.012 0.000 0.713 150 K HN 0.235 nan 8.250 nan 0.000 0.442 151 E N 0.867 121.085 120.200 0.030 0.000 2.106 151 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 151 E C 2.160 178.797 176.600 0.062 0.000 0.984 151 E CA 0.643 57.076 56.400 0.054 0.000 0.806 151 E CB -0.185 29.562 29.700 0.078 0.000 0.750 151 E HN 0.293 nan 8.360 nan 0.000 0.458 152 L N 0.528 121.784 121.223 0.055 0.000 2.093 152 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 152 L C 2.476 179.344 176.870 -0.004 0.000 1.085 152 L CA 0.822 55.685 54.840 0.038 0.000 0.755 152 L CB -0.268 41.809 42.059 0.031 0.000 0.904 152 L HN 0.005 nan 8.230 nan 0.000 0.435 153 R N 0.425 120.925 120.500 0.000 0.000 2.092 153 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 153 R C 2.137 178.427 176.300 -0.017 0.000 1.119 153 R CA 1.068 57.162 56.100 -0.010 0.000 0.970 153 R CB -0.390 29.908 30.300 -0.003 0.000 0.864 153 R HN 0.320 nan 8.270 nan 0.000 0.440 154 K N 0.763 121.158 120.400 -0.009 0.000 2.209 154 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 154 K C 1.794 178.373 176.600 -0.035 0.000 1.048 154 K CA 1.147 57.426 56.287 -0.012 0.000 0.940 154 K CB -0.054 32.449 32.500 0.005 0.000 0.729 154 K HN 0.250 nan 8.250 nan 0.000 0.451 155 I N -4.253 116.281 120.570 -0.060 0.000 3.812 155 I HA 0.331 4.500 4.170 -0.001 0.000 0.320 155 I C 0.827 176.876 176.117 -0.114 0.000 1.276 155 I CA 0.390 61.620 61.300 -0.117 0.000 1.164 155 I CB 0.850 38.710 38.000 -0.234 0.000 1.009 155 I HN 0.134 nan 8.210 nan 0.000 0.431 156 G N 0.722 109.474 108.800 -0.079 0.000 2.201 156 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.212 156 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.212 156 G C -0.117 174.740 174.900 -0.070 0.000 0.994 156 G CA 0.097 45.154 45.100 -0.073 0.000 0.644 156 G HN 0.483 nan 8.290 nan 0.000 0.508 157 D N 0.855 121.214 120.400 -0.069 0.000 2.374 157 D HA 0.478 5.118 4.640 -0.001 0.000 0.240 157 D C 0.954 177.234 176.300 -0.033 0.000 1.229 157 D CA -0.159 53.808 54.000 -0.055 0.000 0.895 157 D CB 1.001 41.772 40.800 -0.048 0.000 1.046 157 D HN 0.257 nan 8.370 nan 0.000 0.498 158 E N 1.984 122.164 120.200 -0.033 0.000 2.481 158 E HA 0.031 4.381 4.350 -0.001 0.000 0.198 158 E C 1.304 177.896 176.600 -0.013 0.000 1.027 158 E CA -0.055 56.333 56.400 -0.022 0.000 0.900 158 E CB 0.624 30.309 29.700 -0.026 0.000 0.993 158 E HN 0.383 nan 8.360 nan 0.000 0.482 159 V N -2.110 117.798 119.914 -0.010 0.000 3.151 159 V HA 0.191 4.311 4.120 -0.001 0.000 0.241 159 V C 0.682 176.800 176.094 0.040 0.000 1.173 159 V CA 0.298 62.601 62.300 0.005 0.000 1.154 159 V CB 0.364 32.182 31.823 -0.007 0.000 0.898 159 V HN -0.020 nan 8.190 nan 0.000 0.473 160 T N 3.676 118.261 114.554 0.052 0.000 2.831 160 T HA 0.036 4.385 4.350 -0.001 0.000 0.291 160 T C 0.158 174.938 174.700 0.133 0.000 0.981 160 T CA 0.920 63.091 62.100 0.119 0.000 1.174 160 T CB -0.727 68.176 68.868 0.057 0.000 0.929 160 T HN 0.636 nan 8.240 nan 0.000 0.532 161 N N 4.683 123.514 118.700 0.220 0.000 2.904 161 N HA 0.210 4.949 4.740 -0.001 0.000 0.257 161 N C -2.739 172.914 175.510 0.237 0.000 1.363 161 N CA -1.885 51.259 53.050 0.156 0.000 0.856 161 N CB 1.011 39.539 38.487 0.068 0.000 1.166 161 N HN 0.310 nan 8.380 nan 0.000 0.499 162 P HA 0.195 nan 4.420 nan 0.000 0.282 162 P C -0.461 176.900 177.300 0.101 0.000 1.262 162 P CA 0.203 63.458 63.100 0.258 0.000 0.773 162 P CB 1.795 33.546 31.700 0.085 0.000 0.879 163 E N 1.919 122.168 120.200 0.082 0.000 2.467 163 E HA 0.132 4.481 4.350 -0.001 0.000 0.213 163 E C 0.408 177.015 176.600 0.012 0.000 0.823 163 E CA -0.001 56.416 56.400 0.029 0.000 1.233 163 E CB 0.717 30.433 29.700 0.026 0.000 1.233 163 E HN 0.434 nan 8.360 nan 0.000 0.585 164 R N -0.350 120.159 120.500 0.016 0.000 2.930 164 R HA 0.489 4.829 4.340 -0.001 0.000 0.257 164 R C -0.874 175.397 176.300 -0.048 0.000 1.107 164 R CA -0.751 55.373 56.100 0.040 0.000 0.999 164 R CB 1.261 31.622 30.300 0.101 0.000 1.209 164 R HN -0.173 nan 8.270 nan 0.000 0.486 165 F N 0.556 120.538 119.950 0.053 0.000 2.375 165 F HA 0.221 4.748 4.527 -0.001 0.000 0.317 165 F C 1.091 176.922 175.800 0.052 0.000 1.124 165 F CA -0.345 57.682 58.000 0.045 0.000 1.050 165 F CB 0.725 39.742 39.000 0.027 0.000 1.314 165 F HN 0.104 nan 8.300 nan 0.000 0.511 166 E N 2.175 122.525 120.200 0.251 0.000 2.331 166 E HA 0.137 4.486 4.350 -0.001 0.000 0.272 166 E C -1.845 174.846 176.600 0.153 0.000 1.036 166 E CA -1.435 55.063 56.400 0.165 0.000 0.864 166 E CB 0.990 30.770 29.700 0.134 0.000 1.035 166 E HN 0.210 nan 8.360 nan 0.000 0.408 167 P HA 0.158 nan 4.420 nan 0.000 0.268 167 P C 0.383 177.737 177.300 0.089 0.000 1.329 167 P CA 0.138 63.297 63.100 0.099 0.000 0.899 167 P CB 0.583 32.333 31.700 0.082 0.000 1.378 168 E N 0.799 121.060 120.200 0.102 0.000 2.209 168 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 168 E C 1.713 178.354 176.600 0.069 0.000 0.993 168 E CA 1.077 57.528 56.400 0.086 0.000 0.819 168 E CB -1.020 28.742 29.700 0.103 0.000 0.745 168 E HN 0.284 nan 8.360 nan 0.000 0.477 169 L N -0.455 120.815 121.223 0.079 0.000 2.450 169 L HA -0.042 4.298 4.340 -0.001 0.000 0.224 169 L C 1.566 178.437 176.870 0.001 0.000 1.149 169 L CA 1.496 56.361 54.840 0.042 0.000 0.816 169 L CB -0.719 41.402 42.059 0.104 0.000 0.932 169 L HN -0.051 nan 8.230 nan 0.000 0.449 170 N N 0.709 119.429 118.700 0.034 0.000 2.463 170 N HA -0.089 4.651 4.740 -0.001 0.000 0.181 170 N C 0.344 175.878 175.510 0.040 0.000 1.078 170 N CA 0.317 53.388 53.050 0.034 0.000 0.902 170 N CB -0.111 38.406 38.487 0.051 0.000 0.970 170 N HN 0.589 nan 8.380 nan 0.000 0.451 171 E N 0.344 120.564 120.200 0.034 0.000 1.972 171 E HA 0.133 4.482 4.350 -0.001 0.000 0.292 171 E C -1.010 175.604 176.600 0.024 0.000 1.193 171 E CA -0.160 56.265 56.400 0.043 0.000 1.228 171 E CB 0.477 30.200 29.700 0.038 0.000 1.167 171 E HN 0.008 nan 8.360 nan 0.000 0.479 172 V N 2.488 122.421 119.914 0.032 0.000 2.604 172 V HA 0.305 4.424 4.120 -0.001 0.000 0.305 172 V C -0.043 176.038 176.094 -0.023 0.000 1.043 172 V CA -1.113 61.170 62.300 -0.028 0.000 0.888 172 V CB 1.947 33.710 31.823 -0.100 0.000 0.995 172 V HN 0.453 nan 8.190 nan 0.000 0.429 173 N N 3.407 122.054 118.700 -0.089 0.000 2.319 173 N HA 0.504 5.243 4.740 -0.001 0.000 0.305 173 N C -2.889 172.451 175.510 -0.283 0.000 1.103 173 N CA -1.579 51.368 53.050 -0.171 0.000 0.815 173 N CB 2.346 40.813 38.487 -0.034 0.000 1.288 173 N HN 0.316 nan 8.380 nan 0.000 0.493 174 P HA 0.026 nan 4.420 nan 0.000 0.261 174 P C 0.853 178.032 177.300 -0.201 0.000 1.173 174 P CA 0.983 63.879 63.100 -0.341 0.000 0.760 174 P CB 0.266 31.761 31.700 -0.342 0.000 0.783 175 G N 2.060 110.751 108.800 -0.181 0.000 2.254 175 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.225 175 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.225 175 G C -0.092 174.742 174.900 -0.111 0.000 1.003 175 G CA -0.362 44.661 45.100 -0.128 0.000 0.622 175 G HN 0.564 nan 8.290 nan 0.000 0.507 176 E N 0.535 120.662 120.200 -0.122 0.000 2.283 176 E HA 0.520 4.869 4.350 -0.001 0.000 0.271 176 E C 1.232 177.766 176.600 -0.110 0.000 1.031 176 E CA 0.020 56.361 56.400 -0.099 0.000 0.868 176 E CB 1.123 30.769 29.700 -0.090 0.000 1.094 176 E HN 0.329 nan 8.360 nan 0.000 0.401 177 T N -1.699 112.803 114.554 -0.087 0.000 3.022 177 T HA -0.079 4.271 4.350 -0.001 0.000 0.250 177 T C 0.673 175.320 174.700 -0.089 0.000 1.060 177 T CA -0.438 61.612 62.100 -0.083 0.000 1.013 177 T CB 0.061 68.897 68.868 -0.054 0.000 0.982 177 T HN 0.509 nan 8.240 nan 0.000 0.508 178 Q N 2.196 121.944 119.800 -0.087 0.000 2.263 178 Q HA 0.018 4.357 4.340 -0.001 0.000 0.289 178 Q C -0.788 175.103 176.000 -0.182 0.000 1.061 178 Q CA 0.411 56.161 55.803 -0.088 0.000 0.927 178 Q CB -0.130 28.571 28.738 -0.061 0.000 1.154 178 Q HN 0.389 nan 8.270 nan 0.000 0.378 179 D N 1.441 121.714 120.400 -0.212 0.000 2.723 179 D HA -0.147 4.492 4.640 -0.001 0.000 0.236 179 D C -0.450 175.174 176.300 -1.128 0.000 1.138 179 D CA 1.627 55.240 54.000 -0.645 0.000 0.676 179 D CB -1.503 38.989 40.800 -0.514 0.000 1.069 179 D HN 0.864 nan 8.370 nan 0.000 0.430 180 T N -4.155 110.095 114.554 -0.506 0.000 2.907 180 T HA 0.760 5.109 4.350 -0.001 0.000 0.290 180 T C -0.125 174.626 174.700 0.086 0.000 1.066 180 T CA -0.456 61.483 62.100 -0.269 0.000 1.012 180 T CB 3.380 72.161 68.868 -0.145 0.000 1.184 180 T HN 0.064 nan 8.240 nan 0.000 0.522 181 S N -0.676 115.122 115.700 0.164 0.000 2.724 181 S HA 0.802 5.271 4.470 -0.001 0.000 0.278 181 S C -1.161 173.531 174.600 0.153 0.000 1.190 181 S CA -0.232 58.079 58.200 0.185 0.000 0.860 181 S CB 1.118 64.477 63.200 0.265 0.000 1.206 181 S HN 1.440 nan 8.310 nan 0.000 0.507 182 T N -0.789 113.831 114.554 0.110 0.000 2.930 182 T HA 0.782 5.131 4.350 -0.001 0.000 0.290 182 T C 1.188 175.925 174.700 0.063 0.000 1.052 182 T CA -0.082 62.087 62.100 0.115 0.000 1.017 182 T CB 1.141 70.037 68.868 0.047 0.000 1.137 182 T HN 0.943 nan 8.240 nan 0.000 0.511 183 A N 0.700 123.556 122.820 0.062 0.000 1.908 183 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 183 A C 2.407 179.978 177.584 -0.021 0.000 1.181 183 A CA 1.660 53.715 52.037 0.030 0.000 0.627 183 A CB -0.852 18.180 19.000 0.053 0.000 0.818 183 A HN 0.908 nan 8.150 nan 0.000 0.445 184 R N -0.535 119.877 120.500 -0.147 0.000 2.073 184 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 184 R C 2.343 178.397 176.300 -0.410 0.000 1.134 184 R CA 1.416 57.171 56.100 -0.575 0.000 0.952 184 R CB -0.370 29.601 30.300 -0.548 0.000 0.850 184 R HN 0.459 nan 8.270 nan 0.000 0.433 185 A N 0.936 123.636 122.820 -0.200 0.000 1.898 185 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 185 A C 2.205 179.735 177.584 -0.089 0.000 1.181 185 A CA 0.945 52.902 52.037 -0.133 0.000 0.620 185 A CB -0.453 18.509 19.000 -0.063 0.000 0.819 185 A HN 0.311 nan 8.150 nan 0.000 0.442 186 L N -0.808 120.387 121.223 -0.046 0.000 2.056 186 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 186 L C 3.122 179.983 176.870 -0.015 0.000 1.078 186 L CA 1.070 55.900 54.840 -0.016 0.000 0.749 186 L CB -0.550 41.516 42.059 0.012 0.000 0.901 186 L HN 0.449 nan 8.230 nan 0.000 0.433 187 A N -0.448 122.363 122.820 -0.015 0.000 1.902 187 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 187 A C 2.341 179.925 177.584 0.000 0.000 1.181 187 A CA 2.332 54.394 52.037 0.042 0.000 0.623 187 A CB -0.898 18.229 19.000 0.212 0.000 0.818 187 A HN 0.382 nan 8.150 nan 0.000 0.443 188 T N -0.238 114.259 114.554 -0.094 0.000 2.821 188 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 188 T C 2.208 176.849 174.700 -0.098 0.000 1.046 188 T CA 1.614 63.651 62.100 -0.106 0.000 1.139 188 T CB -0.225 68.534 68.868 -0.182 0.000 0.871 188 T HN 0.438 nan 8.240 nan 0.000 0.454 189 S N 1.020 116.669 115.700 -0.086 0.000 2.406 189 S HA 0.047 4.516 4.470 -0.001 0.000 0.228 189 S C 1.875 176.468 174.600 -0.011 0.000 1.020 189 S CA 0.367 58.511 58.200 -0.094 0.000 0.965 189 S CB -0.325 62.858 63.200 -0.028 0.000 0.798 189 S HN 0.254 nan 8.310 nan 0.000 0.488 190 L N 2.101 123.353 121.223 0.049 0.000 2.056 190 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 190 L C 2.406 179.324 176.870 0.081 0.000 1.078 190 L CA 1.848 56.755 54.840 0.112 0.000 0.749 190 L CB -0.800 41.300 42.059 0.068 0.000 0.901 190 L HN 0.309 nan 8.230 nan 0.000 0.433 191 Q N -0.691 119.119 119.800 0.017 0.000 2.096 191 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 191 Q C 2.099 178.083 176.000 -0.026 0.000 0.982 191 Q CA 1.875 57.678 55.803 0.000 0.000 0.850 191 Q CB -0.226 28.509 28.738 -0.007 0.000 0.901 191 Q HN 0.631 nan 8.270 nan 0.000 0.422 192 A N 0.036 122.788 122.820 -0.114 0.000 1.908 192 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 192 A C 1.659 179.119 177.584 -0.208 0.000 1.181 192 A CA 1.418 53.319 52.037 -0.226 0.000 0.627 192 A CB -0.737 18.011 19.000 -0.420 0.000 0.818 192 A HN 0.480 nan 8.150 nan 0.000 0.445 193 F N -0.571 119.384 119.950 0.008 0.000 2.219 193 F HA 0.175 4.701 4.527 -0.001 0.000 0.294 193 F C 2.730 178.550 175.800 0.033 0.000 1.086 193 F CA 0.638 58.650 58.000 0.019 0.000 1.330 193 F CB -0.665 38.346 39.000 0.020 0.000 1.047 193 F HN 0.238 nan 8.300 nan 0.000 0.495 194 A N -0.639 122.319 122.820 0.230 0.000 1.975 194 A HA 0.121 4.441 4.320 -0.001 0.000 0.215 194 A C 1.920 179.586 177.584 0.136 0.000 1.170 194 A CA 1.059 53.200 52.037 0.173 0.000 0.656 194 A CB -0.524 18.575 19.000 0.165 0.000 0.821 194 A HN 0.363 nan 8.150 nan 0.000 0.449 195 L N -1.257 120.021 121.223 0.092 0.000 2.749 195 L HA 0.220 4.560 4.340 -0.001 0.000 0.242 195 L C 0.286 177.183 176.870 0.044 0.000 1.103 195 L CA -0.133 54.751 54.840 0.073 0.000 0.906 195 L CB 0.009 42.094 42.059 0.043 0.000 1.228 195 L HN 0.149 nan 8.230 nan 0.000 0.517 196 E N 0.810 121.024 120.200 0.023 0.000 2.284 196 E HA 0.096 4.445 4.350 -0.001 0.000 0.255 196 E C -0.255 176.351 176.600 0.010 0.000 1.052 196 E CA -0.359 56.041 56.400 0.001 0.000 0.904 196 E CB 0.622 30.300 29.700 -0.037 0.000 1.217 196 E HN 0.054 nan 8.360 nan 0.000 0.438 197 D N 0.412 120.811 120.400 -0.001 0.000 2.395 197 D HA -0.044 4.595 4.640 -0.001 0.000 0.250 197 D C 0.532 176.836 176.300 0.008 0.000 1.203 197 D CA 0.076 54.081 54.000 0.007 0.000 0.872 197 D CB 0.120 40.921 40.800 0.001 0.000 0.941 197 D HN -0.015 nan 8.370 nan 0.000 0.504 198 K N -0.394 120.009 120.400 0.005 0.000 2.305 198 K HA 0.130 4.449 4.320 -0.001 0.000 0.199 198 K C 0.252 176.917 176.600 0.108 0.000 1.047 198 K CA 0.075 56.370 56.287 0.014 0.000 0.976 198 K CB 0.429 32.865 32.500 -0.106 0.000 0.765 198 K HN 0.211 nan 8.250 nan 0.000 0.474 199 L N 1.296 122.587 121.223 0.115 0.000 2.422 199 L HA 0.362 4.702 4.340 -0.001 0.000 0.264 199 L C -2.532 174.378 176.870 0.067 0.000 0.984 199 L CA -2.510 52.399 54.840 0.115 0.000 0.819 199 L CB 2.221 44.376 42.059 0.160 0.000 1.330 199 L HN -0.147 nan 8.230 nan 0.000 0.410 200 P HA 0.037 nan 4.420 nan 0.000 0.268 200 P C 0.715 178.027 177.300 0.020 0.000 1.205 200 P CA 0.071 63.188 63.100 0.027 0.000 0.771 200 P CB 0.840 32.551 31.700 0.019 0.000 0.858 201 S N 2.776 118.484 115.700 0.013 0.000 2.393 201 S HA -0.298 4.172 4.470 -0.001 0.000 0.234 201 S C 1.477 176.069 174.600 -0.013 0.000 1.064 201 S CA 2.421 60.623 58.200 0.003 0.000 1.088 201 S CB -0.714 62.484 63.200 -0.004 0.000 0.939 201 S HN 0.544 nan 8.310 nan 0.000 0.448 202 E N 0.964 121.153 120.200 -0.019 0.000 2.070 202 E HA -0.152 4.198 4.350 -0.001 0.000 0.197 202 E C 2.216 178.784 176.600 -0.053 0.000 1.004 202 E CA 1.681 58.058 56.400 -0.037 0.000 0.805 202 E CB -0.223 29.460 29.700 -0.028 0.000 0.744 202 E HN 0.601 nan 8.360 nan 0.000 0.451 203 K N 0.228 120.612 120.400 -0.027 0.000 2.228 203 K HA 0.078 4.398 4.320 -0.001 0.000 0.202 203 K C 2.144 178.727 176.600 -0.029 0.000 1.051 203 K CA 0.454 56.723 56.287 -0.030 0.000 0.960 203 K CB 0.069 32.576 32.500 0.011 0.000 0.743 203 K HN -0.015 nan 8.250 nan 0.000 0.458 204 R N 0.710 121.211 120.500 0.002 0.000 2.092 204 R HA -0.125 4.215 4.340 -0.001 0.000 0.231 204 R C 1.930 178.223 176.300 -0.011 0.000 1.119 204 R CA 1.216 57.334 56.100 0.030 0.000 0.970 204 R CB -0.023 30.310 30.300 0.055 0.000 0.864 204 R HN 0.071 nan 8.270 nan 0.000 0.440 205 E N 0.892 121.056 120.200 -0.061 0.000 2.358 205 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 205 E C 1.674 178.146 176.600 -0.213 0.000 1.010 205 E CA 0.451 56.786 56.400 -0.109 0.000 0.856 205 E CB -0.031 29.602 29.700 -0.113 0.000 0.795 205 E HN 0.237 nan 8.360 nan 0.000 0.504 206 L N -0.443 120.611 121.223 -0.282 0.000 2.044 206 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 206 L C 2.131 178.602 176.870 -0.666 0.000 1.075 206 L CA 0.741 55.220 54.840 -0.601 0.000 0.747 206 L CB -0.247 41.467 42.059 -0.576 0.000 0.903 206 L HN 0.271 nan 8.230 nan 0.000 0.435 207 L N 0.125 121.214 121.223 -0.225 0.000 1.994 207 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 207 L C 2.268 179.195 176.870 0.096 0.000 1.071 207 L CA 1.859 56.752 54.840 0.088 0.000 0.745 207 L CB -0.405 41.730 42.059 0.126 0.000 0.892 207 L HN 0.127 nan 8.230 nan 0.000 0.431 208 I N -0.193 120.405 120.570 0.046 0.000 2.208 208 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 208 I C 2.213 178.351 176.117 0.036 0.000 1.097 208 I CA 1.778 63.139 61.300 0.102 0.000 1.363 208 I CB -0.425 37.640 38.000 0.108 0.000 1.051 208 I HN 0.435 nan 8.210 nan 0.000 0.413 209 D N 0.087 120.427 120.400 -0.100 0.000 2.097 209 D HA -0.241 4.399 4.640 -0.001 0.000 0.195 209 D C 2.050 178.345 176.300 -0.008 0.000 0.989 209 D CA 1.489 55.410 54.000 -0.132 0.000 0.827 209 D CB -0.073 40.558 40.800 -0.281 0.000 0.966 209 D HN 0.246 nan 8.370 nan 0.000 0.456 210 W N 0.510 121.815 121.300 0.008 0.000 2.354 210 W HA -0.089 4.571 4.660 -0.000 0.000 0.315 210 W C 2.435 178.956 176.519 0.003 0.000 1.206 210 W CA 0.637 57.984 57.345 0.003 0.000 1.290 210 W CB -1.135 28.327 29.460 0.002 0.000 1.152 210 W HN 0.190 nan 8.180 nan 0.000 0.489 211 M N -0.048 119.716 119.600 0.273 0.000 2.159 211 M HA -0.192 4.287 4.480 -0.001 0.000 0.263 211 M C 2.005 178.390 176.300 0.141 0.000 1.063 211 M CA 1.543 56.948 55.300 0.175 0.000 1.110 211 M CB -0.647 32.057 32.600 0.172 0.000 1.374 211 M HN -0.110 nan 8.290 nan 0.000 0.411 212 K N 0.167 120.650 120.400 0.138 0.000 2.147 212 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 212 K C 1.407 178.054 176.600 0.078 0.000 1.049 212 K CA 1.019 57.374 56.287 0.113 0.000 0.936 212 K CB 0.024 32.556 32.500 0.054 0.000 0.722 212 K HN 0.340 nan 8.250 nan 0.000 0.446 213 R N 1.122 121.668 120.500 0.077 0.000 2.391 213 R HA 0.056 4.395 4.340 -0.001 0.000 0.249 213 R C 0.026 176.332 176.300 0.011 0.000 0.957 213 R CA -0.336 55.794 56.100 0.051 0.000 1.093 213 R CB -0.253 30.090 30.300 0.072 0.000 1.156 213 R HN 0.098 nan 8.270 nan 0.000 0.526 214 N N 1.459 120.167 118.700 0.012 0.000 2.412 214 N HA -0.087 4.653 4.740 -0.001 0.000 0.254 214 N C 1.070 176.528 175.510 -0.087 0.000 1.232 214 N CA 0.639 53.659 53.050 -0.050 0.000 0.880 214 N CB 1.118 39.599 38.487 -0.011 0.000 1.076 214 N HN 0.096 nan 8.380 nan 0.000 0.458 215 T N -1.676 112.764 114.554 -0.189 0.000 3.060 215 T HA -0.004 4.345 4.350 -0.001 0.000 0.249 215 T C 1.256 175.913 174.700 -0.072 0.000 1.079 215 T CA 0.787 62.794 62.100 -0.154 0.000 1.013 215 T CB -0.492 68.205 68.868 -0.285 0.000 0.975 215 T HN 0.566 nan 8.240 nan 0.000 0.518 216 T N -2.153 112.364 114.554 -0.062 0.000 3.069 216 T HA 0.378 4.728 4.350 -0.001 0.000 0.252 216 T C 1.511 176.205 174.700 -0.009 0.000 1.053 216 T CA 0.251 62.342 62.100 -0.015 0.000 0.964 216 T CB 0.044 68.908 68.868 -0.006 0.000 1.005 216 T HN 0.374 nan 8.240 nan 0.000 0.532 217 G N 0.578 109.372 108.800 -0.010 0.000 4.044 217 G HA2 0.276 4.236 3.960 -0.001 0.000 0.297 217 G HA3 0.276 4.236 3.960 -0.001 0.000 0.297 217 G C 0.323 175.223 174.900 0.002 0.000 1.101 217 G CA -0.366 44.730 45.100 -0.007 0.000 0.884 217 G HN 0.237 nan 8.290 nan 0.000 0.538 218 D N 1.322 121.726 120.400 0.008 0.000 2.219 218 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 218 D C 2.355 178.660 176.300 0.008 0.000 0.970 218 D CA 1.117 55.125 54.000 0.013 0.000 0.851 218 D CB 0.259 41.070 40.800 0.018 0.000 0.943 218 D HN 0.368 nan 8.370 nan 0.000 0.488 219 A N -0.643 122.181 122.820 0.006 0.000 2.345 219 A HA 0.243 4.562 4.320 -0.001 0.000 0.225 219 A C 1.090 178.665 177.584 -0.015 0.000 1.243 219 A CA 0.021 52.059 52.037 0.003 0.000 0.875 219 A CB 0.110 19.120 19.000 0.017 0.000 0.929 219 A HN 0.023 nan 8.150 nan 0.000 0.502 220 L N -1.429 119.780 121.223 -0.023 0.000 2.617 220 L HA 0.422 4.762 4.340 -0.001 0.000 0.193 220 L C 1.983 178.828 176.870 -0.042 0.000 1.655 220 L CA 0.151 54.965 54.840 -0.044 0.000 3.079 220 L CB -0.831 41.196 42.059 -0.052 0.000 2.896 220 L HN 0.190 nan 8.230 nan 0.000 0.876 221 I N -0.209 120.337 120.570 -0.039 0.000 2.194 221 I HA -0.327 3.842 4.170 -0.001 0.000 0.246 221 I C 2.595 178.700 176.117 -0.020 0.000 1.093 221 I CA 1.401 62.682 61.300 -0.033 0.000 1.355 221 I CB -0.260 37.729 38.000 -0.019 0.000 1.046 221 I HN 0.396 nan 8.210 nan 0.000 0.413 222 R N 0.483 120.982 120.500 -0.001 0.000 2.127 222 R HA -0.152 4.188 4.340 -0.001 0.000 0.238 222 R C 2.229 178.524 176.300 -0.007 0.000 1.134 222 R CA 1.444 57.552 56.100 0.014 0.000 0.975 222 R CB -0.361 29.956 30.300 0.027 0.000 0.865 222 R HN 0.391 nan 8.270 nan 0.000 0.447 223 A N -0.095 122.713 122.820 -0.020 0.000 2.169 223 A HA 0.070 4.389 4.320 -0.001 0.000 0.212 223 A C 1.782 179.335 177.584 -0.052 0.000 1.153 223 A CA 1.104 53.125 52.037 -0.027 0.000 0.756 223 A CB 0.068 19.056 19.000 -0.020 0.000 0.813 223 A HN 0.409 nan 8.150 nan 0.000 0.471 224 G N -1.242 107.517 108.800 -0.069 0.000 3.393 224 G HA2 0.421 4.381 3.960 -0.001 0.000 0.255 224 G HA3 0.421 4.381 3.960 -0.001 0.000 0.255 224 G C -0.076 174.723 174.900 -0.169 0.000 1.097 224 G CA 0.132 45.172 45.100 -0.100 0.000 0.780 224 G HN 0.203 nan 8.290 nan 0.000 0.540 225 V N 1.316 121.121 119.914 -0.180 0.000 2.630 225 V HA 0.515 4.635 4.120 -0.001 0.000 0.305 225 V C -1.995 173.866 176.094 -0.389 0.000 1.046 225 V CA -1.886 60.212 62.300 -0.338 0.000 0.934 225 V CB 2.649 34.381 31.823 -0.152 0.000 1.003 225 V HN 0.062 nan 8.190 nan 0.000 0.451 226 P HA 0.227 nan 4.420 nan 0.000 0.274 226 P C -1.027 176.176 177.300 -0.161 0.000 1.237 226 P CA -0.451 62.364 63.100 -0.474 0.000 0.793 226 P CB 0.276 31.604 31.700 -0.619 0.000 0.977 227 E N 0.162 120.358 120.200 -0.006 0.000 2.392 227 E HA 0.346 4.695 4.350 -0.001 0.000 0.264 227 E C 0.762 177.502 176.600 0.234 0.000 1.024 227 E CA -0.187 56.270 56.400 0.096 0.000 0.903 227 E CB -0.452 29.285 29.700 0.061 0.000 0.963 227 E HN 0.738 nan 8.360 nan 0.000 0.432 228 G N 2.110 111.054 108.800 0.240 0.000 2.195 228 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.224 228 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.224 228 G C -0.715 174.371 174.900 0.309 0.000 0.990 228 G CA -0.222 45.024 45.100 0.244 0.000 0.639 228 G HN 0.470 nan 8.290 nan 0.000 0.514 229 W N 2.015 123.349 121.300 0.056 0.000 2.361 229 W HA 0.698 5.358 4.660 -0.000 0.000 0.309 229 W C 0.472 177.057 176.519 0.110 0.000 1.122 229 W CA -0.891 56.505 57.345 0.085 0.000 1.208 229 W CB 0.761 30.259 29.460 0.063 0.000 1.246 229 W HN 0.082 nan 8.180 nan 0.000 0.490 230 E N 1.572 121.971 120.200 0.332 0.000 2.249 230 E HA 0.448 4.798 4.350 -0.001 0.000 0.280 230 E C -0.996 175.862 176.600 0.430 0.000 1.016 230 E CA -0.486 56.105 56.400 0.317 0.000 0.830 230 E CB 1.676 31.527 29.700 0.251 0.000 1.081 230 E HN 0.109 nan 8.360 nan 0.000 0.395 231 V N 1.824 121.935 119.914 0.329 0.000 2.588 231 V HA 0.551 4.671 4.120 -0.001 0.000 0.304 231 V C -0.658 175.604 176.094 0.280 0.000 1.042 231 V CA -0.789 61.681 62.300 0.283 0.000 0.877 231 V CB 1.771 33.697 31.823 0.173 0.000 0.996 231 V HN 0.734 nan 8.190 nan 0.000 0.425 232 A N 4.152 127.148 122.820 0.293 0.000 2.323 232 A HA 0.792 5.111 4.320 -0.001 0.000 0.305 232 A C -0.633 177.032 177.584 0.136 0.000 1.275 232 A CA -0.474 51.717 52.037 0.256 0.000 0.804 232 A CB 0.434 19.677 19.000 0.405 0.000 1.152 232 A HN 0.883 nan 8.150 nan 0.000 0.487 233 D N 1.406 121.864 120.400 0.097 0.000 2.559 233 D HA 0.653 5.293 4.640 -0.001 0.000 0.250 233 D C -1.040 175.282 176.300 0.037 0.000 1.135 233 D CA -0.667 53.365 54.000 0.053 0.000 0.955 233 D CB 1.879 42.698 40.800 0.033 0.000 1.442 233 D HN 0.176 nan 8.370 nan 0.000 0.471 234 K N 0.514 120.923 120.400 0.016 0.000 2.578 234 K HA 0.361 4.680 4.320 -0.001 0.000 0.250 234 K C -0.734 175.856 176.600 -0.016 0.000 0.955 234 K CA -0.371 55.917 56.287 0.001 0.000 0.825 234 K CB 1.340 33.841 32.500 0.002 0.000 1.151 234 K HN 0.609 nan 8.250 nan 0.000 0.432 235 T N -0.072 114.467 114.554 -0.026 0.000 2.824 235 T HA 0.881 5.231 4.350 -0.001 0.000 0.277 235 T C 0.344 175.014 174.700 -0.050 0.000 0.975 235 T CA -0.419 61.652 62.100 -0.049 0.000 0.966 235 T CB 1.474 70.307 68.868 -0.058 0.000 1.054 235 T HN 0.646 nan 8.240 nan 0.000 0.533 236 G N -1.151 107.598 108.800 -0.085 0.000 2.667 236 G HA2 0.714 4.674 3.960 -0.001 0.000 0.294 236 G HA3 0.714 4.674 3.960 -0.001 0.000 0.294 236 G C -1.608 173.199 174.900 -0.156 0.000 1.467 236 G CA -0.479 44.577 45.100 -0.074 0.000 0.852 236 G HN 1.164 nan 8.290 nan 0.000 0.521 237 A N -0.776 121.961 122.820 -0.138 0.000 2.606 237 A HA 1.079 5.398 4.320 -0.001 0.000 0.293 237 A C -0.034 177.523 177.584 -0.046 0.000 1.082 237 A CA 0.102 52.010 52.037 -0.214 0.000 0.685 237 A CB 1.799 20.576 19.000 -0.372 0.000 1.284 237 A HN 2.432 nan 8.150 nan 0.000 0.408 241 Y N 0.124 120.459 120.300 0.059 0.000 3.790 241 Y HA -0.103 4.446 4.550 -0.001 0.000 0.226 241 Y C 1.474 177.434 175.900 0.099 0.000 1.257 241 Y CA 1.606 59.743 58.100 0.062 0.000 1.765 241 Y CB -1.625 36.859 38.460 0.040 0.000 1.552 241 Y HN 2.347 nan 8.280 nan 0.000 0.650 242 G N 0.267 109.188 108.800 0.201 0.000 2.321 242 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.287 242 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.287 242 G C 0.213 175.262 174.900 0.248 0.000 1.018 242 G CA 0.568 45.821 45.100 0.255 0.000 0.855 242 G HN 0.564 nan 8.290 nan 0.000 0.507 243 T N -0.052 114.621 114.554 0.198 0.000 2.834 243 T HA 0.485 4.834 4.350 -0.001 0.000 0.298 243 T C 0.486 175.143 174.700 -0.071 0.000 0.966 243 T CA 0.312 62.479 62.100 0.111 0.000 1.141 243 T CB 1.233 70.171 68.868 0.118 0.000 0.905 243 T HN 0.506 nan 8.240 nan 0.000 0.535 244 R N 3.306 123.727 120.500 -0.132 0.000 2.518 244 R HA 0.386 4.726 4.340 -0.001 0.000 0.296 244 R C -1.300 174.871 176.300 -0.216 0.000 1.080 244 R CA -0.635 55.279 56.100 -0.310 0.000 0.922 244 R CB 0.265 30.348 30.300 -0.361 0.000 1.184 244 R HN 0.518 nan 8.270 nan 0.000 0.445 245 N N 1.571 120.156 118.700 -0.192 0.000 2.381 245 N HA 0.483 5.222 4.740 -0.001 0.000 0.294 245 N C -1.587 173.848 175.510 -0.124 0.000 1.216 245 N CA -0.658 52.301 53.050 -0.152 0.000 0.803 245 N CB 1.861 40.291 38.487 -0.095 0.000 1.372 245 N HN 0.461 nan 8.380 nan 0.000 0.500 246 D N 0.471 120.810 120.400 -0.103 0.000 2.804 246 D HA 0.352 4.992 4.640 -0.001 0.000 0.209 246 D C -1.180 175.089 176.300 -0.053 0.000 1.314 246 D CA -0.430 53.527 54.000 -0.071 0.000 0.894 246 D CB 0.978 41.735 40.800 -0.073 0.000 1.615 246 D HN 0.506 nan 8.370 nan 0.000 0.571 247 I N 0.151 120.703 120.570 -0.029 0.000 2.530 247 I HA 1.013 5.183 4.170 -0.001 0.000 0.297 247 I C -0.712 175.403 176.117 -0.003 0.000 1.011 247 I CA -0.721 60.571 61.300 -0.013 0.000 1.107 247 I CB 2.008 40.006 38.000 -0.003 0.000 1.285 247 I HN 0.403 nan 8.210 nan 0.000 0.436 248 A N 5.935 128.752 122.820 -0.006 0.000 2.599 248 A HA 0.826 5.145 4.320 -0.001 0.000 0.290 248 A C -1.438 176.108 177.584 -0.064 0.000 1.101 248 A CA -0.634 51.397 52.037 -0.011 0.000 0.674 248 A CB 1.815 20.816 19.000 0.001 0.000 1.277 248 A HN 0.605 nan 8.150 nan 0.000 0.419 249 I N 1.175 121.668 120.570 -0.129 0.000 2.436 249 I HA 0.461 4.630 4.170 -0.001 0.000 0.289 249 I C -0.863 174.961 176.117 -0.488 0.000 1.010 249 I CA -0.169 60.904 61.300 -0.379 0.000 1.098 249 I CB 1.096 38.785 38.000 -0.519 0.000 1.266 249 I HN 0.508 nan 8.210 nan 0.000 0.434 250 I N 4.884 125.173 120.570 -0.468 0.000 2.474 250 I HA 0.391 4.560 4.170 -0.001 0.000 0.294 250 I C -0.826 175.051 176.117 -0.399 0.000 1.005 250 I CA -0.541 60.635 61.300 -0.206 0.000 1.113 250 I CB 2.304 40.369 38.000 0.109 0.000 1.289 250 I HN 0.374 nan 8.210 nan 0.000 0.436 251 W N 7.271 128.551 121.300 -0.033 0.000 2.318 251 W HA 0.341 5.000 4.660 -0.002 0.000 0.315 251 W C -2.436 173.820 176.519 -0.439 0.000 1.033 251 W CA -1.556 55.680 57.345 -0.182 0.000 1.275 251 W CB 1.733 31.124 29.460 -0.115 0.000 1.250 251 W HN 0.176 nan 8.180 nan 0.000 0.421 255 K N 1.135 121.450 120.400 -0.143 0.000 2.316 255 K HA 0.702 5.021 4.320 -0.001 0.000 0.267 255 K C 0.033 176.565 176.600 -0.113 0.000 1.025 255 K CA -0.152 56.080 56.287 -0.092 0.000 0.896 255 K CB 1.684 34.153 32.500 -0.052 0.000 1.124 255 K HN 0.429 nan 8.250 nan 0.000 0.451 256 G N 2.238 110.988 108.800 -0.083 0.000 2.351 256 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.353 256 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.353 256 G C -1.791 173.084 174.900 -0.042 0.000 1.358 256 G CA -1.128 43.926 45.100 -0.077 0.000 0.995 256 G HN 0.564 nan 8.290 nan 0.000 0.611 257 D N 1.566 121.940 120.400 -0.043 0.000 2.358 257 D HA 0.536 5.176 4.640 -0.001 0.000 0.244 257 D C -1.697 174.542 176.300 -0.102 0.000 1.163 257 D CA -0.500 53.487 54.000 -0.022 0.000 0.945 257 D CB 0.898 41.682 40.800 -0.026 0.000 1.152 257 D HN 0.355 nan 8.370 nan 0.000 0.451 258 P HA 0.064 nan 4.420 nan 0.000 0.272 258 P C -0.861 176.257 177.300 -0.302 0.000 1.223 258 P CA -0.315 62.512 63.100 -0.455 0.000 0.784 258 P CB 0.686 31.957 31.700 -0.715 0.000 0.923 259 V N 2.925 122.648 119.914 -0.318 0.000 2.384 259 V HA 0.211 4.330 4.120 -0.001 0.000 0.287 259 V C 0.517 176.501 176.094 -0.182 0.000 1.020 259 V CA -0.835 61.362 62.300 -0.171 0.000 0.850 259 V CB 1.666 33.452 31.823 -0.062 0.000 0.987 259 V HN 0.463 nan 8.190 nan 0.000 0.436 260 V N 5.158 125.002 119.914 -0.117 0.000 2.465 260 V HA 0.831 4.950 4.120 -0.001 0.000 0.279 260 V C -0.738 175.343 176.094 -0.022 0.000 1.045 260 V CA -0.407 61.851 62.300 -0.069 0.000 0.938 260 V CB 1.335 33.157 31.823 -0.000 0.000 0.986 260 V HN 0.724 nan 8.190 nan 0.000 0.467 261 L N 4.976 126.190 121.223 -0.014 0.000 2.431 261 L HA 0.976 5.315 4.340 -0.001 0.000 0.266 261 L C -0.259 176.622 176.870 0.018 0.000 0.978 261 L CA -0.347 54.492 54.840 -0.002 0.000 0.822 261 L CB 1.796 43.839 42.059 -0.026 0.000 1.310 261 L HN 1.137 nan 8.230 nan 0.000 0.409 262 A N 4.665 127.509 122.820 0.040 0.000 2.335 262 A HA 0.793 5.113 4.320 -0.001 0.000 0.304 262 A C -1.538 176.017 177.584 -0.048 0.000 1.118 262 A CA -0.502 51.542 52.037 0.011 0.000 0.757 262 A CB 1.474 20.505 19.000 0.052 0.000 1.188 262 A HN 0.556 nan 8.150 nan 0.000 0.460 263 V N 4.537 124.392 119.914 -0.098 0.000 2.376 263 V HA 0.452 4.572 4.120 -0.001 0.000 0.287 263 V C -0.372 175.585 176.094 -0.228 0.000 1.015 263 V CA -0.189 62.015 62.300 -0.160 0.000 0.834 263 V CB 0.945 32.686 31.823 -0.138 0.000 1.001 263 V HN 0.789 nan 8.190 nan 0.000 0.428 264 L N 4.149 125.146 121.223 -0.376 0.000 2.333 264 L HA 0.965 5.304 4.340 -0.001 0.000 0.269 264 L C 0.006 176.436 176.870 -0.735 0.000 1.010 264 L CA -0.442 54.041 54.840 -0.595 0.000 0.818 264 L CB 2.265 43.785 42.059 -0.898 0.000 1.306 264 L HN 0.742 nan 8.230 nan 0.000 0.430 265 S N 0.267 115.650 115.700 -0.528 0.000 2.565 265 S HA 0.881 5.351 4.470 -0.001 0.000 0.269 265 S C -0.910 173.776 174.600 0.143 0.000 1.153 265 S CA -0.455 57.638 58.200 -0.180 0.000 0.835 265 S CB 2.062 65.207 63.200 -0.092 0.000 1.122 265 S HN 0.866 nan 8.310 nan 0.000 0.462 266 S N 0.878 116.783 115.700 0.342 0.000 2.588 266 S HA 0.790 5.259 4.470 -0.001 0.000 0.269 266 S C -1.182 173.567 174.600 0.249 0.000 1.157 266 S CA -1.176 57.213 58.200 0.314 0.000 0.824 266 S CB 1.445 64.861 63.200 0.359 0.000 1.126 266 S HN 0.997 nan 8.310 nan 0.000 0.464 267 R N -0.085 120.552 120.500 0.229 0.000 2.960 267 R HA 0.521 4.860 4.340 -0.001 0.000 0.249 267 R C -0.255 176.175 176.300 0.216 0.000 1.192 267 R CA -0.585 55.633 56.100 0.196 0.000 1.035 267 R CB 0.539 30.944 30.300 0.176 0.000 1.234 267 R HN 0.809 nan 8.270 nan 0.000 0.493 268 D N -0.153 120.354 120.400 0.178 0.000 2.333 268 D HA -0.013 4.627 4.640 -0.001 0.000 0.208 268 D C -0.184 176.270 176.300 0.257 0.000 0.984 268 D CA 0.707 54.823 54.000 0.194 0.000 0.873 268 D CB 0.235 41.103 40.800 0.114 0.000 0.935 268 D HN 0.069 nan 8.370 nan 0.000 0.521 269 K N 0.778 121.272 120.400 0.156 0.000 2.183 269 K HA 0.166 4.486 4.320 -0.001 0.000 0.274 269 K C 0.921 177.380 176.600 -0.236 0.000 1.009 269 K CA -0.546 55.750 56.287 0.015 0.000 0.888 269 K CB 2.144 34.640 32.500 -0.007 0.000 1.078 269 K HN -0.164 nan 8.250 nan 0.000 0.459 270 K N 1.863 121.871 120.400 -0.653 0.000 2.113 270 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 270 K C 0.108 176.392 176.600 -0.527 0.000 1.047 270 K CA 1.644 57.175 56.287 -1.260 0.000 0.928 270 K CB 0.243 32.186 32.500 -0.928 0.000 0.716 270 K HN 0.544 nan 8.250 nan 0.000 0.446 271 D N 0.300 120.534 120.400 -0.276 0.000 2.358 271 D HA 0.099 4.739 4.640 -0.001 0.000 0.224 271 D C -0.289 175.960 176.300 -0.085 0.000 1.123 271 D CA 0.045 53.958 54.000 -0.145 0.000 0.833 271 D CB 0.382 41.119 40.800 -0.105 0.000 0.946 271 D HN 0.219 nan 8.370 nan 0.000 0.505 272 A N 0.820 123.598 122.820 -0.070 0.000 2.531 272 A HA 0.105 4.424 4.320 -0.001 0.000 0.236 272 A C 0.559 178.149 177.584 0.009 0.000 1.062 272 A CA 0.204 52.239 52.037 -0.003 0.000 0.760 272 A CB 0.476 19.507 19.000 0.052 0.000 0.995 272 A HN -0.125 nan 8.150 nan 0.000 0.501 273 K N 0.861 121.255 120.400 -0.011 0.000 2.143 273 K HA 0.497 4.816 4.320 -0.001 0.000 0.272 273 K C -0.506 176.085 176.600 -0.015 0.000 1.001 273 K CA -0.068 56.165 56.287 -0.089 0.000 0.915 273 K CB 0.625 33.055 32.500 -0.118 0.000 1.047 273 K HN 0.617 nan 8.250 nan 0.000 0.458 274 Y N -0.945 119.377 120.300 0.036 0.000 2.458 274 Y HA 0.660 5.209 4.550 -0.001 0.000 0.322 274 Y C -0.312 175.608 175.900 0.035 0.000 1.259 274 Y CA -1.249 56.873 58.100 0.037 0.000 1.302 274 Y CB 0.966 39.437 38.460 0.018 0.000 1.314 274 Y HN 0.370 nan 8.280 nan 0.000 0.509 275 D N 0.774 121.344 120.400 0.284 0.000 2.686 275 D HA 0.170 4.810 4.640 -0.001 0.000 0.249 275 D C -0.405 175.937 176.300 0.070 0.000 1.260 275 D CA -0.313 53.788 54.000 0.170 0.000 0.910 275 D CB 1.513 42.433 40.800 0.200 0.000 1.323 275 D HN 0.699 nan 8.370 nan 0.000 0.561 276 D N 2.399 122.865 120.400 0.108 0.000 2.182 276 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 276 D C 1.538 177.780 176.300 -0.097 0.000 0.986 276 D CA 0.972 54.978 54.000 0.010 0.000 0.847 276 D CB 0.363 41.191 40.800 0.047 0.000 0.942 276 D HN 0.473 nan 8.370 nan 0.000 0.467 277 K N 0.122 120.461 120.400 -0.101 0.000 2.211 277 K HA -0.150 4.170 4.320 -0.001 0.000 0.204 277 K C 2.021 178.375 176.600 -0.410 0.000 1.047 277 K CA 0.373 56.575 56.287 -0.142 0.000 0.935 277 K CB -0.138 32.393 32.500 0.052 0.000 0.728 277 K HN 0.102 nan 8.250 nan 0.000 0.452 278 L N 1.043 121.799 121.223 -0.779 0.000 2.046 278 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 278 L C 1.832 178.485 176.870 -0.362 0.000 1.077 278 L CA 1.598 55.903 54.840 -0.892 0.000 0.747 278 L CB -0.153 41.403 42.059 -0.839 0.000 0.896 278 L HN 0.023 nan 8.230 nan 0.000 0.432 279 I N -0.052 120.367 120.570 -0.252 0.000 2.353 279 I HA -0.149 4.021 4.170 -0.001 0.000 0.248 279 I C 2.601 178.649 176.117 -0.116 0.000 1.119 279 I CA 1.236 62.440 61.300 -0.159 0.000 1.417 279 I CB -0.829 37.087 38.000 -0.140 0.000 1.078 279 I HN 0.315 nan 8.210 nan 0.000 0.421 280 A N 0.147 122.900 122.820 -0.112 0.000 1.877 280 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 280 A C 2.261 179.806 177.584 -0.065 0.000 1.186 280 A CA 1.495 53.486 52.037 -0.076 0.000 0.620 280 A CB -0.441 18.524 19.000 -0.059 0.000 0.822 280 A HN 0.307 nan 8.150 nan 0.000 0.443 281 E N -0.006 120.152 120.200 -0.070 0.000 2.077 281 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 281 E C 2.320 178.917 176.600 -0.005 0.000 0.989 281 E CA 1.263 57.647 56.400 -0.028 0.000 0.800 281 E CB -0.675 29.033 29.700 0.014 0.000 0.746 281 E HN 0.559 nan 8.360 nan 0.000 0.452 282 A N 0.585 123.405 122.820 -0.000 0.000 1.972 282 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 282 A C 2.411 180.058 177.584 0.104 0.000 1.169 282 A CA 1.935 54.037 52.037 0.108 0.000 0.635 282 A CB -0.762 18.255 19.000 0.027 0.000 0.810 282 A HN 0.235 nan 8.150 nan 0.000 0.446 283 T N 0.042 114.598 114.554 0.004 0.000 2.821 283 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 283 T C 1.875 176.549 174.700 -0.044 0.000 1.046 283 T CA 1.636 63.723 62.100 -0.021 0.000 1.139 283 T CB -0.174 68.661 68.868 -0.056 0.000 0.871 283 T HN 0.560 nan 8.240 nan 0.000 0.454 284 K N 0.659 121.023 120.400 -0.059 0.000 2.097 284 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 284 K C 2.287 178.837 176.600 -0.084 0.000 1.049 284 K CA 0.960 57.191 56.287 -0.094 0.000 0.933 284 K CB -0.390 32.060 32.500 -0.083 0.000 0.717 284 K HN 0.176 nan 8.250 nan 0.000 0.442 285 V N 0.971 120.850 119.914 -0.058 0.000 2.358 285 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 285 V C 2.273 178.340 176.094 -0.045 0.000 1.047 285 V CA 1.414 63.639 62.300 -0.124 0.000 1.035 285 V CB -0.355 31.283 31.823 -0.309 0.000 0.658 285 V HN 0.078 nan 8.190 nan 0.000 0.452 286 V N 0.031 119.997 119.914 0.086 0.000 2.332 286 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 286 V C 2.313 178.418 176.094 0.018 0.000 1.055 286 V CA 2.113 64.477 62.300 0.106 0.000 1.038 286 V CB -0.554 31.320 31.823 0.085 0.000 0.651 286 V HN 0.451 nan 8.190 nan 0.000 0.450 287 L N -0.608 120.591 121.223 -0.040 0.000 1.994 287 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 287 L C 2.621 179.464 176.870 -0.045 0.000 1.071 287 L CA 1.751 56.544 54.840 -0.080 0.000 0.745 287 L CB -0.791 41.113 42.059 -0.258 0.000 0.892 287 L HN 0.243 nan 8.230 nan 0.000 0.431 288 K N 0.370 120.729 120.400 -0.068 0.000 2.032 288 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 288 K C 2.258 178.840 176.600 -0.030 0.000 1.048 288 K CA 1.550 57.805 56.287 -0.054 0.000 0.927 288 K CB -0.410 32.044 32.500 -0.078 0.000 0.712 288 K HN 0.313 nan 8.250 nan 0.000 0.441 289 A N 1.620 124.421 122.820 -0.032 0.000 1.940 289 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 289 A C 1.453 179.042 177.584 0.008 0.000 1.176 289 A CA 1.115 53.144 52.037 -0.015 0.000 0.631 289 A CB -0.378 18.623 19.000 0.003 0.000 0.814 289 A HN 0.115 nan 8.150 nan 0.000 0.446 290 L N 0.000 121.238 121.223 0.026 0.000 2.949 290 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 290 L CA 0.000 54.869 54.840 0.049 0.000 0.813 290 L CB 0.000 42.102 42.059 0.071 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502