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 4cev_1_F DATA FIRST_RESID 2 DATA SEQUENCE KPISIIGVPM DLGQTRRGVD MGPSAMRYAG VIERLERLHY DIEDLGDIPI DATA SEQUENCE GKAERLHEQG DSRLRNLKAV AEANEKLAAA VDQVVQRGRF PLVLGGDHSI DATA SEQUENCE AIGTLAGVAK HYERLGVIWY DAHGDVNTAE TSPSGNIHGM PLAASLGFGH DATA SEQUENCE PALTQIGGYS PKIKPEHVVL IGVRSLDEGE KKFIREKGIK IYTMHEVDRL DATA SEQUENCE GMTRVMEETI AYLKERTDGV HLSLDLDGLD PSDAPGVGTP VIGGLTYRES DATA SEQUENCE HLAMEMLAEA QIITSAEFVE VNPILDERNK TASVAVALMG SLFGEKLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.712 176.600 0.186 0.000 0.988 2 K CA 0.000 56.380 56.287 0.155 0.000 0.838 2 K CB 0.000 32.630 32.500 0.217 0.000 1.064 3 P HA 0.185 nan 4.420 nan 0.000 0.269 3 P C -0.789 176.582 177.300 0.119 0.000 1.215 3 P CA -0.099 63.074 63.100 0.122 0.000 0.780 3 P CB 0.455 32.202 31.700 0.079 0.000 0.898 4 I N 0.614 121.204 120.570 0.033 0.000 2.562 4 I HA 0.333 4.503 4.170 -0.000 0.000 0.301 4 I C 0.005 176.130 176.117 0.013 0.000 1.003 4 I CA -0.395 60.891 61.300 -0.024 0.000 1.127 4 I CB 1.818 39.601 38.000 -0.362 0.000 1.304 4 I HN 0.157 nan 8.210 nan 0.000 0.446 5 S N 5.540 121.284 115.700 0.074 0.000 2.707 5 S HA 0.551 5.021 4.470 -0.000 0.000 0.303 5 S C -0.410 174.229 174.600 0.065 0.000 1.132 5 S CA -0.475 57.758 58.200 0.055 0.000 1.046 5 S CB 1.005 64.244 63.200 0.066 0.000 1.004 5 S HN 0.322 nan 8.310 nan 0.000 0.483 6 I N 3.804 124.390 120.570 0.026 0.000 2.395 6 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 6 I C -0.530 175.607 176.117 0.034 0.000 1.023 6 I CA -0.276 61.042 61.300 0.030 0.000 1.350 6 I CB 0.831 38.826 38.000 -0.009 0.000 1.409 6 I HN 0.475 nan 8.210 nan 0.000 0.507 7 I N 5.311 125.910 120.570 0.047 0.000 2.439 7 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 7 I C 0.420 176.557 176.117 0.034 0.000 1.021 7 I CA -0.417 60.907 61.300 0.040 0.000 1.091 7 I CB 1.834 39.864 38.000 0.050 0.000 1.242 7 I HN 0.584 nan 8.210 nan 0.000 0.439 8 G N 5.243 114.052 108.800 0.015 0.000 2.372 8 G HA2 0.523 4.483 3.960 -0.000 0.000 0.283 8 G HA3 0.523 4.483 3.960 -0.000 0.000 0.283 8 G C -0.540 174.368 174.900 0.013 0.000 1.177 8 G CA -0.218 44.885 45.100 0.006 0.000 0.842 8 G HN 0.363 nan 8.290 nan 0.000 0.503 9 V N 4.585 124.508 119.914 0.016 0.000 2.380 9 V HA 0.246 4.366 4.120 -0.000 0.000 0.268 9 V C -1.963 174.138 176.094 0.012 0.000 1.008 9 V CA -1.326 60.986 62.300 0.020 0.000 0.823 9 V CB 1.842 33.685 31.823 0.033 0.000 1.053 9 V HN 0.730 nan 8.190 nan 0.000 0.446 10 P HA 0.115 nan 4.420 nan 0.000 0.238 10 P C -0.383 176.919 177.300 0.003 0.000 1.729 10 P CA -0.051 63.047 63.100 -0.003 0.000 1.055 10 P CB 0.286 31.981 31.700 -0.008 0.000 1.980 11 M N 3.043 122.648 119.600 0.009 0.000 2.238 11 M HA 0.284 4.764 4.480 -0.000 0.000 0.350 11 M C 0.177 176.480 176.300 0.004 0.000 1.138 11 M CA -0.071 55.235 55.300 0.011 0.000 1.040 11 M CB 1.244 33.859 32.600 0.025 0.000 1.639 11 M HN -0.122 nan 8.290 nan 0.000 0.451 12 D N 3.225 123.620 120.400 -0.008 0.000 2.516 12 D HA 0.045 4.685 4.640 -0.000 0.000 0.241 12 D C 0.696 176.970 176.300 -0.044 0.000 1.246 12 D CA 0.198 54.182 54.000 -0.026 0.000 0.808 12 D CB -0.627 40.158 40.800 -0.025 0.000 1.147 12 D HN 0.679 nan 8.370 nan 0.000 0.527 13 L N 0.608 121.815 121.223 -0.027 0.000 2.551 13 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 13 L C 2.158 179.004 176.870 -0.039 0.000 1.153 13 L CA 1.094 55.915 54.840 -0.031 0.000 0.851 13 L CB -0.042 42.007 42.059 -0.016 0.000 0.959 13 L HN 0.224 nan 8.230 nan 0.000 0.451 14 G N -0.497 108.280 108.800 -0.038 0.000 2.712 14 G HA2 0.054 4.014 3.960 -0.000 0.000 0.212 14 G HA3 0.054 4.014 3.960 -0.000 0.000 0.212 14 G C 0.459 175.249 174.900 -0.184 0.000 1.142 14 G CA 0.271 45.357 45.100 -0.023 0.000 0.789 14 G HN 0.481 nan 8.290 nan 0.000 0.535 15 Q N -2.516 117.119 119.800 -0.276 0.000 2.878 15 Q HA 0.483 4.823 4.340 -0.000 0.000 0.341 15 Q C 0.397 176.273 176.000 -0.206 0.000 0.824 15 Q CA -0.017 55.529 55.803 -0.429 0.000 0.811 15 Q CB 0.317 28.499 28.738 -0.928 0.000 1.364 15 Q HN 0.005 nan 8.270 nan 0.000 0.514 16 T N -3.232 111.221 114.554 -0.169 0.000 3.001 16 T HA 0.345 4.694 4.350 -0.000 0.000 0.251 16 T C 0.107 174.770 174.700 -0.061 0.000 1.040 16 T CA -0.387 61.661 62.100 -0.087 0.000 0.985 16 T CB 0.120 68.955 68.868 -0.056 0.000 1.011 16 T HN 0.326 nan 8.240 nan 0.000 0.509 17 R N 2.702 123.163 120.500 -0.065 0.000 2.248 17 R HA 0.405 4.745 4.340 -0.000 0.000 0.328 17 R C -0.029 176.253 176.300 -0.030 0.000 1.067 17 R CA -0.475 55.605 56.100 -0.033 0.000 0.924 17 R CB 0.559 30.848 30.300 -0.018 0.000 1.013 17 R HN 0.217 nan 8.270 nan 0.000 0.454 18 R N 0.460 120.949 120.500 -0.018 0.000 2.679 18 R HA 0.243 4.583 4.340 -0.000 0.000 0.269 18 R C 1.325 177.622 176.300 -0.006 0.000 1.076 18 R CA 0.548 56.640 56.100 -0.013 0.000 1.160 18 R CB 0.447 30.742 30.300 -0.008 0.000 1.054 18 R HN 0.931 nan 8.270 nan 0.000 0.507 19 G N -0.386 108.412 108.800 -0.004 0.000 2.307 19 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.210 19 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.210 19 G C 0.654 175.555 174.900 0.001 0.000 1.005 19 G CA 0.131 45.233 45.100 0.002 0.000 0.634 19 G HN 0.464 nan 8.290 nan 0.000 0.496 20 V N 2.770 122.683 119.914 -0.002 0.000 3.078 20 V HA 0.004 4.124 4.120 -0.000 0.000 0.265 20 V C 2.316 178.408 176.094 -0.003 0.000 1.122 20 V CA 2.765 65.066 62.300 0.001 0.000 1.141 20 V CB -0.393 31.432 31.823 0.003 0.000 0.735 20 V HN 0.682 nan 8.190 nan 0.000 0.498 21 D N -0.774 119.622 120.400 -0.006 0.000 2.347 21 D HA -0.164 4.476 4.640 -0.000 0.000 0.215 21 D C 1.735 178.026 176.300 -0.015 0.000 0.976 21 D CA 0.766 54.761 54.000 -0.008 0.000 0.884 21 D CB -0.142 40.654 40.800 -0.006 0.000 0.915 21 D HN 0.529 nan 8.370 nan 0.000 0.526 22 M N 0.507 120.098 119.600 -0.015 0.000 2.495 22 M HA 0.187 4.667 4.480 -0.000 0.000 0.237 22 M C 2.077 178.350 176.300 -0.045 0.000 1.131 22 M CA 0.269 55.553 55.300 -0.027 0.000 1.032 22 M CB 0.534 33.130 32.600 -0.007 0.000 1.513 22 M HN 0.042 nan 8.290 nan 0.000 0.488 23 G N 2.226 111.008 108.800 -0.030 0.000 2.446 23 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 23 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 23 G C -1.054 173.811 174.900 -0.058 0.000 1.168 23 G CA 0.710 45.793 45.100 -0.030 0.000 0.771 23 G HN 0.322 nan 8.290 nan 0.000 0.551 24 P HA -0.067 nan 4.420 nan 0.000 0.214 24 P C 2.276 179.474 177.300 -0.170 0.000 1.163 24 P CA 1.835 64.884 63.100 -0.085 0.000 0.889 24 P CB -0.089 31.572 31.700 -0.065 0.000 0.790 25 S N -1.154 114.398 115.700 -0.248 0.000 2.428 25 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 25 S C 1.955 176.145 174.600 -0.683 0.000 1.014 25 S CA 1.041 58.919 58.200 -0.538 0.000 0.957 25 S CB -0.852 62.013 63.200 -0.558 0.000 0.784 25 S HN 0.110 nan 8.310 nan 0.000 0.499 26 A N 1.351 123.993 122.820 -0.297 0.000 1.930 26 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 26 A C 2.068 179.609 177.584 -0.072 0.000 1.175 26 A CA 1.110 53.080 52.037 -0.112 0.000 0.627 26 A CB -0.464 18.519 19.000 -0.028 0.000 0.815 26 A HN 0.466 nan 8.150 nan 0.000 0.443 27 M N -1.402 118.138 119.600 -0.100 0.000 2.254 27 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 27 M C 2.340 178.597 176.300 -0.073 0.000 1.066 27 M CA 1.021 56.279 55.300 -0.070 0.000 1.123 27 M CB -0.202 32.354 32.600 -0.073 0.000 1.388 27 M HN 0.339 nan 8.290 nan 0.000 0.425 28 R N -0.540 119.878 120.500 -0.137 0.000 2.075 28 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 28 R C 1.977 178.312 176.300 0.058 0.000 1.126 28 R CA 1.316 57.360 56.100 -0.092 0.000 0.963 28 R CB -0.238 29.952 30.300 -0.183 0.000 0.858 28 R HN 0.313 nan 8.270 nan 0.000 0.435 29 Y N 0.058 120.351 120.300 -0.013 0.000 2.352 29 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 29 Y C 2.175 178.068 175.900 -0.013 0.000 1.136 29 Y CA 0.230 58.324 58.100 -0.011 0.000 1.227 29 Y CB -0.669 37.787 38.460 -0.006 0.000 0.991 29 Y HN 0.077 nan 8.280 nan 0.000 0.545 30 A N -0.412 122.482 122.820 0.123 0.000 2.239 30 A HA 0.347 4.667 4.320 -0.000 0.000 0.209 30 A C 1.935 179.541 177.584 0.036 0.000 1.171 30 A CA 0.938 53.012 52.037 0.062 0.000 0.768 30 A CB -1.041 17.976 19.000 0.028 0.000 0.790 30 A HN 0.582 nan 8.150 nan 0.000 0.478 31 G N -1.547 107.278 108.800 0.042 0.000 2.165 31 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 31 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 31 G C 0.826 175.716 174.900 -0.018 0.000 1.035 31 G CA 0.592 45.703 45.100 0.018 0.000 0.744 31 G HN 0.990 nan 8.290 nan 0.000 0.501 32 V N 0.420 120.310 119.914 -0.039 0.000 2.392 32 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 32 V C 2.633 178.676 176.094 -0.086 0.000 1.059 32 V CA 2.422 64.674 62.300 -0.080 0.000 1.051 32 V CB -0.303 31.458 31.823 -0.103 0.000 0.658 32 V HN 0.514 nan 8.190 nan 0.000 0.455 33 I N 0.139 120.674 120.570 -0.059 0.000 2.142 33 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 33 I C 2.550 178.639 176.117 -0.046 0.000 1.078 33 I CA 1.676 62.941 61.300 -0.058 0.000 1.343 33 I CB -1.572 36.411 38.000 -0.028 0.000 1.046 33 I HN 0.371 nan 8.210 nan 0.000 0.405 34 E N 0.622 120.807 120.200 -0.025 0.000 2.058 34 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 34 E C 2.239 178.825 176.600 -0.023 0.000 0.997 34 E CA 1.166 57.558 56.400 -0.014 0.000 0.801 34 E CB -0.424 29.274 29.700 -0.004 0.000 0.746 34 E HN 0.186 nan 8.360 nan 0.000 0.450 35 R N 0.552 121.031 120.500 -0.036 0.000 2.096 35 R HA -0.073 4.267 4.340 -0.000 0.000 0.240 35 R C 2.059 178.326 176.300 -0.054 0.000 1.139 35 R CA 1.402 57.477 56.100 -0.041 0.000 0.952 35 R CB -0.599 29.671 30.300 -0.050 0.000 0.854 35 R HN 0.253 nan 8.270 nan 0.000 0.436 36 L N -0.398 120.766 121.223 -0.098 0.000 2.240 36 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 36 L C 2.138 179.002 176.870 -0.009 0.000 1.106 36 L CA 1.030 55.779 54.840 -0.151 0.000 0.793 36 L CB -0.367 41.473 42.059 -0.366 0.000 0.927 36 L HN 0.273 nan 8.230 nan 0.000 0.446 37 E N 0.260 120.456 120.200 -0.006 0.000 2.150 37 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 37 E C 2.238 178.868 176.600 0.050 0.000 0.985 37 E CA 0.645 57.071 56.400 0.043 0.000 0.814 37 E CB 0.078 29.793 29.700 0.025 0.000 0.752 37 E HN 0.387 nan 8.360 nan 0.000 0.466 38 R N 0.319 120.819 120.500 -0.001 0.000 2.152 38 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 38 R C 1.752 177.903 176.300 -0.248 0.000 1.117 38 R CA 0.673 56.737 56.100 -0.060 0.000 0.981 38 R CB -0.066 30.204 30.300 -0.049 0.000 0.870 38 R HN 0.178 nan 8.270 nan 0.000 0.451 39 L N 0.654 121.803 121.223 -0.124 0.000 2.627 39 L HA 0.078 4.418 4.340 -0.000 0.000 0.232 39 L C -0.308 176.423 176.870 -0.232 0.000 1.150 39 L CA -0.100 54.644 54.840 -0.161 0.000 0.917 39 L CB -0.368 41.827 42.059 0.227 0.000 1.104 39 L HN 0.328 nan 8.230 nan 0.000 0.445 40 H N -3.180 115.898 119.070 0.014 0.000 2.839 40 H HA -0.204 4.352 4.556 -0.000 0.000 0.298 40 H C -0.430 174.817 175.328 -0.134 0.000 1.224 40 H CA 0.455 56.465 56.048 -0.064 0.000 1.144 40 H CB -2.574 27.125 29.762 -0.105 0.000 1.372 40 H HN 0.273 nan 8.280 nan 0.000 0.408 41 Y N 0.508 120.808 120.300 0.000 0.000 2.354 41 Y HA 0.256 4.806 4.550 -0.000 0.000 0.322 41 Y C 1.163 177.034 175.900 -0.047 0.000 1.253 41 Y CA -0.462 57.605 58.100 -0.056 0.000 1.272 41 Y CB 0.805 39.165 38.460 -0.166 0.000 1.255 41 Y HN 0.094 nan 8.280 nan 0.000 0.500 42 D N 2.579 123.054 120.400 0.124 0.000 2.494 42 D HA 0.174 4.814 4.640 -0.000 0.000 0.217 42 D C -1.118 175.211 176.300 0.049 0.000 1.153 42 D CA -0.219 53.819 54.000 0.063 0.000 0.954 42 D CB -0.300 40.526 40.800 0.042 0.000 1.034 42 D HN 0.353 nan 8.370 nan 0.000 0.518 43 I N 2.157 122.739 120.570 0.020 0.000 2.440 43 I HA 0.412 4.582 4.170 -0.000 0.000 0.294 43 I C -0.612 175.493 176.117 -0.020 0.000 0.995 43 I CA -0.328 60.949 61.300 -0.039 0.000 1.306 43 I CB 1.227 39.169 38.000 -0.098 0.000 1.407 43 I HN 0.348 nan 8.210 nan 0.000 0.501 44 E N 5.773 125.961 120.200 -0.022 0.000 2.292 44 E HA 0.236 4.586 4.350 -0.000 0.000 0.272 44 E C -1.806 174.790 176.600 -0.007 0.000 0.881 44 E CA -0.728 55.669 56.400 -0.005 0.000 0.754 44 E CB 1.431 31.136 29.700 0.009 0.000 1.201 44 E HN 0.564 nan 8.360 nan 0.000 0.425 45 D N 5.093 125.491 120.400 -0.003 0.000 2.427 45 D HA 0.211 4.851 4.640 -0.000 0.000 0.226 45 D C 0.592 176.895 176.300 0.006 0.000 1.076 45 D CA -0.366 53.632 54.000 -0.002 0.000 0.849 45 D CB 0.988 41.784 40.800 -0.007 0.000 1.052 45 D HN 0.531 nan 8.370 nan 0.000 0.515 46 L N 3.095 124.325 121.223 0.012 0.000 2.645 46 L HA 0.238 4.578 4.340 -0.000 0.000 0.235 46 L C 1.568 178.447 176.870 0.014 0.000 1.150 46 L CA 0.064 54.914 54.840 0.016 0.000 0.911 46 L CB -0.834 41.239 42.059 0.023 0.000 1.077 46 L HN 0.614 nan 8.230 nan 0.000 0.438 47 G N 0.520 109.325 108.800 0.008 0.000 2.553 47 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 47 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 47 G C -0.795 174.107 174.900 0.004 0.000 1.277 47 G CA -0.361 44.742 45.100 0.004 0.000 0.910 47 G HN 0.265 nan 8.290 nan 0.000 0.576 48 D N -0.028 120.374 120.400 0.004 0.000 2.342 48 D HA 0.611 5.250 4.640 -0.000 0.000 0.243 48 D C 0.430 176.736 176.300 0.011 0.000 1.019 48 D CA -0.583 53.419 54.000 0.004 0.000 0.864 48 D CB 1.302 42.100 40.800 -0.004 0.000 1.315 48 D HN 0.403 nan 8.370 nan 0.000 0.468 49 I N 2.227 122.806 120.570 0.015 0.000 2.496 49 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 49 I C -2.035 174.090 176.117 0.014 0.000 1.080 49 I CA -2.251 59.060 61.300 0.018 0.000 1.404 49 I CB 0.089 38.102 38.000 0.023 0.000 1.403 49 I HN -0.023 nan 8.210 nan 0.000 0.539 50 P HA 0.231 nan 4.420 nan 0.000 0.276 50 P C -0.666 176.640 177.300 0.011 0.000 1.253 50 P CA -0.087 63.020 63.100 0.011 0.000 0.766 50 P CB 0.443 32.150 31.700 0.012 0.000 0.845 51 I N 3.115 123.691 120.570 0.009 0.000 2.354 51 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 51 I C 1.069 177.190 176.117 0.006 0.000 0.989 51 I CA -0.602 60.703 61.300 0.008 0.000 1.188 51 I CB 1.156 39.160 38.000 0.007 0.000 1.342 51 I HN 0.341 nan 8.210 nan 0.000 0.457 52 G N 6.345 115.147 108.800 0.005 0.000 2.395 52 G HA2 0.314 4.274 3.960 -0.000 0.000 0.283 52 G HA3 0.314 4.274 3.960 -0.000 0.000 0.283 52 G C 0.081 174.982 174.900 0.001 0.000 1.178 52 G CA -0.665 44.437 45.100 0.003 0.000 0.837 52 G HN 0.663 nan 8.290 nan 0.000 0.518 53 K N 1.469 121.869 120.400 0.001 0.000 2.451 53 K HA 0.379 4.699 4.320 -0.000 0.000 0.280 53 K C 0.217 176.815 176.600 -0.003 0.000 1.020 53 K CA -0.162 56.124 56.287 -0.001 0.000 1.008 53 K CB 0.889 33.390 32.500 0.001 0.000 0.917 53 K HN 0.377 nan 8.250 nan 0.000 0.478 54 A N 3.670 126.486 122.820 -0.006 0.000 2.425 54 A HA 0.088 4.408 4.320 -0.000 0.000 0.249 54 A C 0.007 177.587 177.584 -0.006 0.000 1.084 54 A CA -0.603 51.428 52.037 -0.009 0.000 0.781 54 A CB -0.108 18.884 19.000 -0.014 0.000 1.019 54 A HN 0.845 nan 8.150 nan 0.000 0.490 55 E N 2.487 122.682 120.200 -0.009 0.000 2.414 55 E HA 0.207 4.557 4.350 -0.000 0.000 0.263 55 E C -0.439 176.160 176.600 -0.001 0.000 1.000 55 E CA -0.206 56.191 56.400 -0.005 0.000 0.914 55 E CB 0.348 30.039 29.700 -0.015 0.000 0.948 55 E HN 0.560 nan 8.360 nan 0.000 0.444 56 R N 2.344 122.852 120.500 0.014 0.000 2.623 56 R HA -0.014 4.326 4.340 -0.000 0.000 0.271 56 R C 0.790 177.108 176.300 0.030 0.000 1.043 56 R CA -0.682 55.434 56.100 0.026 0.000 1.083 56 R CB 0.088 30.414 30.300 0.044 0.000 0.974 56 R HN 0.506 nan 8.270 nan 0.000 0.436 57 L N 2.073 123.313 121.223 0.029 0.000 2.077 57 L HA -0.396 3.944 4.340 -0.000 0.000 0.231 57 L C 2.529 179.424 176.870 0.042 0.000 1.100 57 L CA 2.304 57.161 54.840 0.028 0.000 0.819 57 L CB -1.418 40.661 42.059 0.034 0.000 0.913 57 L HN 0.797 nan 8.230 nan 0.000 0.446 58 H N -0.309 118.757 119.070 -0.007 0.000 2.289 58 H HA -0.253 4.303 4.556 -0.000 0.000 0.294 58 H C 2.161 177.486 175.328 -0.005 0.000 1.095 58 H CA 2.214 58.259 56.048 -0.005 0.000 1.256 58 H CB 0.114 29.873 29.762 -0.004 0.000 1.359 58 H HN 0.587 nan 8.280 nan 0.000 0.487 59 E N 0.546 120.558 120.200 -0.313 0.000 2.358 59 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 59 E C 0.522 177.016 176.600 -0.177 0.000 1.010 59 E CA -0.142 56.057 56.400 -0.334 0.000 0.856 59 E CB 0.269 29.873 29.700 -0.160 0.000 0.795 59 E HN 0.603 nan 8.360 nan 0.000 0.504 60 Q N -1.102 118.634 119.800 -0.108 0.000 2.651 60 Q HA 0.061 4.401 4.340 -0.000 0.000 0.224 60 Q C 0.951 176.908 176.000 -0.072 0.000 1.094 60 Q CA 0.316 56.076 55.803 -0.071 0.000 1.018 60 Q CB 0.743 29.454 28.738 -0.046 0.000 1.292 60 Q HN 0.266 nan 8.270 nan 0.000 0.588 61 G N -0.246 108.521 108.800 -0.055 0.000 2.645 61 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.207 61 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.207 61 G C -0.272 174.612 174.900 -0.027 0.000 1.145 61 G CA 0.114 45.190 45.100 -0.041 0.000 0.831 61 G HN 0.526 nan 8.290 nan 0.000 0.563 62 D N 0.051 120.431 120.400 -0.033 0.000 2.425 62 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 62 D C 1.293 177.581 176.300 -0.021 0.000 1.080 62 D CA -0.331 53.658 54.000 -0.019 0.000 0.836 62 D CB 1.793 42.584 40.800 -0.015 0.000 1.125 62 D HN 0.099 nan 8.370 nan 0.000 0.525 63 S N 2.974 118.668 115.700 -0.009 0.000 2.603 63 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 63 S C 1.232 175.829 174.600 -0.004 0.000 0.972 63 S CA 0.304 58.501 58.200 -0.005 0.000 0.935 63 S CB 0.049 63.251 63.200 0.002 0.000 0.769 63 S HN 0.457 nan 8.310 nan 0.000 0.536 64 R N 0.187 120.684 120.500 -0.004 0.000 2.362 64 R HA 0.426 4.766 4.340 -0.000 0.000 0.227 64 R C -0.194 176.102 176.300 -0.008 0.000 0.905 64 R CA 0.148 56.248 56.100 -0.000 0.000 1.067 64 R CB 0.220 30.525 30.300 0.009 0.000 1.078 64 R HN 0.346 nan 8.270 nan 0.000 0.516 65 L N 1.680 122.888 121.223 -0.025 0.000 2.511 65 L HA 0.348 4.688 4.340 -0.000 0.000 0.252 65 L C -0.618 176.219 176.870 -0.055 0.000 1.542 65 L CA -0.512 54.298 54.840 -0.049 0.000 0.822 65 L CB 0.998 42.997 42.059 -0.100 0.000 1.050 65 L HN -0.065 nan 8.230 nan 0.000 0.516 66 R N 1.669 122.149 120.500 -0.034 0.000 2.585 66 R HA 0.065 4.405 4.340 -0.000 0.000 0.275 66 R C 0.444 176.722 176.300 -0.038 0.000 1.018 66 R CA -0.016 56.064 56.100 -0.032 0.000 1.072 66 R CB 0.086 30.372 30.300 -0.024 0.000 0.953 66 R HN 0.433 nan 8.270 nan 0.000 0.419 67 N N 1.263 119.940 118.700 -0.038 0.000 2.708 67 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 67 N C 0.735 176.217 175.510 -0.045 0.000 1.097 67 N CA 0.775 53.803 53.050 -0.036 0.000 0.710 67 N CB -0.894 37.577 38.487 -0.027 0.000 1.032 67 N HN 0.495 nan 8.380 nan 0.000 0.551 68 L N 0.549 121.730 121.223 -0.071 0.000 2.021 68 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 68 L C 2.130 178.953 176.870 -0.078 0.000 1.074 68 L CA 2.076 56.855 54.840 -0.102 0.000 0.760 68 L CB -0.300 41.643 42.059 -0.193 0.000 0.889 68 L HN 0.221 nan 8.230 nan 0.000 0.433 69 K N -0.762 119.599 120.400 -0.065 0.000 2.025 69 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 69 K C 2.079 178.665 176.600 -0.024 0.000 1.049 69 K CA 1.365 57.627 56.287 -0.041 0.000 0.933 69 K CB -0.464 32.016 32.500 -0.033 0.000 0.714 69 K HN 0.486 nan 8.250 nan 0.000 0.438 70 A N 1.160 123.967 122.820 -0.021 0.000 1.933 70 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 70 A C 2.385 179.965 177.584 -0.006 0.000 1.175 70 A CA 1.349 53.379 52.037 -0.011 0.000 0.628 70 A CB -0.586 18.407 19.000 -0.011 0.000 0.814 70 A HN 0.075 nan 8.150 nan 0.000 0.444 71 V N -0.374 119.533 119.914 -0.010 0.000 2.358 71 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 71 V C 3.014 179.110 176.094 0.003 0.000 1.047 71 V CA 1.809 64.109 62.300 -0.000 0.000 1.035 71 V CB -1.028 30.794 31.823 -0.001 0.000 0.658 71 V HN 0.602 nan 8.190 nan 0.000 0.452 72 A N 0.057 122.873 122.820 -0.007 0.000 1.930 72 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 72 A C 2.182 179.770 177.584 0.006 0.000 1.175 72 A CA 1.873 53.910 52.037 -0.000 0.000 0.627 72 A CB -0.395 18.602 19.000 -0.006 0.000 0.815 72 A HN 0.554 nan 8.150 nan 0.000 0.443 73 E N 0.535 120.738 120.200 0.004 0.000 2.107 73 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 73 E C 1.932 178.540 176.600 0.013 0.000 0.982 73 E CA 1.523 57.928 56.400 0.009 0.000 0.809 73 E CB -0.520 29.184 29.700 0.006 0.000 0.756 73 E HN 0.405 nan 8.360 nan 0.000 0.459 74 A N 0.888 123.716 122.820 0.013 0.000 1.902 74 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 74 A C 2.095 179.693 177.584 0.024 0.000 1.181 74 A CA 1.620 53.668 52.037 0.018 0.000 0.623 74 A CB -0.713 18.298 19.000 0.017 0.000 0.818 74 A HN 0.286 nan 8.150 nan 0.000 0.443 75 N N -0.333 118.382 118.700 0.024 0.000 2.309 75 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 75 N C 1.534 177.060 175.510 0.026 0.000 1.018 75 N CA 0.945 54.012 53.050 0.028 0.000 0.876 75 N CB -0.162 38.341 38.487 0.027 0.000 0.972 75 N HN 0.443 nan 8.380 nan 0.000 0.434 76 E N 1.346 121.559 120.200 0.022 0.000 2.047 76 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 76 E C 1.751 178.370 176.600 0.032 0.000 0.987 76 E CA 0.840 57.255 56.400 0.025 0.000 0.799 76 E CB 0.033 29.746 29.700 0.021 0.000 0.752 76 E HN 0.401 nan 8.360 nan 0.000 0.449 77 K N 0.495 120.913 120.400 0.029 0.000 2.057 77 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 77 K C 2.249 178.871 176.600 0.037 0.000 1.050 77 K CA 0.659 56.964 56.287 0.031 0.000 0.935 77 K CB -0.264 32.252 32.500 0.026 0.000 0.715 77 K HN 0.022 nan 8.250 nan 0.000 0.439 78 L N 1.566 122.811 121.223 0.038 0.000 2.017 78 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 78 L C 2.305 179.206 176.870 0.052 0.000 1.073 78 L CA 1.879 56.745 54.840 0.043 0.000 0.745 78 L CB -0.824 41.262 42.059 0.044 0.000 0.894 78 L HN 0.134 nan 8.230 nan 0.000 0.432 79 A N -0.312 122.539 122.820 0.053 0.000 1.892 79 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 79 A C 2.472 180.106 177.584 0.084 0.000 1.188 79 A CA 2.312 54.391 52.037 0.070 0.000 0.631 79 A CB -1.326 17.713 19.000 0.065 0.000 0.822 79 A HN 0.630 nan 8.150 nan 0.000 0.447 80 A N -0.277 122.585 122.820 0.069 0.000 1.877 80 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 80 A C 2.552 180.176 177.584 0.066 0.000 1.186 80 A CA 2.275 54.353 52.037 0.069 0.000 0.620 80 A CB -1.148 17.884 19.000 0.053 0.000 0.822 80 A HN 1.147 nan 8.150 nan 0.000 0.443 81 A N -0.574 122.279 122.820 0.056 0.000 1.883 81 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 81 A C 2.244 179.861 177.584 0.055 0.000 1.186 81 A CA 1.985 54.051 52.037 0.050 0.000 0.624 81 A CB -1.013 18.013 19.000 0.044 0.000 0.822 81 A HN 0.434 nan 8.150 nan 0.000 0.444 82 V N 0.582 120.533 119.914 0.063 0.000 2.358 82 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 82 V C 2.409 178.548 176.094 0.074 0.000 1.047 82 V CA 2.319 64.657 62.300 0.063 0.000 1.035 82 V CB -0.791 31.071 31.823 0.064 0.000 0.658 82 V HN 0.688 nan 8.190 nan 0.000 0.452 83 D N -0.131 120.341 120.400 0.120 0.000 2.104 83 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 83 D C 2.240 178.612 176.300 0.119 0.000 0.994 83 D CA 1.797 55.917 54.000 0.201 0.000 0.830 83 D CB -0.254 40.665 40.800 0.198 0.000 0.959 83 D HN 0.483 nan 8.370 nan 0.000 0.452 84 Q N 0.396 120.243 119.800 0.080 0.000 2.061 84 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 84 Q C 2.261 178.274 176.000 0.022 0.000 0.984 84 Q CA 1.648 57.481 55.803 0.051 0.000 0.846 84 Q CB -0.365 28.400 28.738 0.045 0.000 0.902 84 Q HN 0.257 nan 8.270 nan 0.000 0.421 85 V N 0.786 120.712 119.914 0.020 0.000 2.287 85 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 85 V C 2.634 178.712 176.094 -0.027 0.000 1.053 85 V CA 1.704 64.011 62.300 0.012 0.000 1.027 85 V CB -0.573 31.268 31.823 0.030 0.000 0.646 85 V HN 0.236 nan 8.190 nan 0.000 0.447 86 V N -0.631 119.226 119.914 -0.094 0.000 2.343 86 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 86 V C 2.424 178.378 176.094 -0.234 0.000 1.051 86 V CA 2.127 64.287 62.300 -0.232 0.000 1.036 86 V CB -0.763 30.735 31.823 -0.542 0.000 0.654 86 V HN 0.575 nan 8.190 nan 0.000 0.451 87 Q N -0.338 119.362 119.800 -0.167 0.000 2.135 87 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 87 Q C 2.313 178.297 176.000 -0.026 0.000 0.981 87 Q CA 1.312 57.083 55.803 -0.053 0.000 0.856 87 Q CB -0.200 28.562 28.738 0.039 0.000 0.902 87 Q HN 0.565 nan 8.270 nan 0.000 0.425 88 R N -0.534 119.957 120.500 -0.015 0.000 2.339 88 R HA -0.001 4.339 4.340 -0.000 0.000 0.199 88 R C 0.888 177.192 176.300 0.007 0.000 1.018 88 R CA 0.636 56.738 56.100 0.003 0.000 1.036 88 R CB 0.093 30.402 30.300 0.014 0.000 0.899 88 R HN 0.406 nan 8.270 nan 0.000 0.473 89 G N 1.608 110.404 108.800 -0.007 0.000 2.137 89 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 89 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 89 G C -0.038 174.892 174.900 0.051 0.000 1.002 89 G CA 0.068 45.176 45.100 0.013 0.000 0.702 89 G HN 0.299 nan 8.290 nan 0.000 0.515 90 R N -1.285 119.248 120.500 0.056 0.000 2.782 90 R HA 0.687 5.027 4.340 -0.000 0.000 0.258 90 R C -0.535 175.866 176.300 0.168 0.000 1.055 90 R CA -0.987 55.181 56.100 0.113 0.000 1.065 90 R CB 0.995 31.350 30.300 0.092 0.000 1.172 90 R HN 0.155 nan 8.270 nan 0.000 0.510 91 F N 4.156 124.146 119.950 0.066 0.000 2.411 91 F HA 0.326 4.853 4.527 -0.000 0.000 0.355 91 F C -2.055 173.796 175.800 0.085 0.000 1.117 91 F CA -2.652 55.409 58.000 0.102 0.000 1.139 91 F CB 1.033 40.118 39.000 0.141 0.000 1.120 91 F HN 0.236 nan 8.300 nan 0.000 0.493 92 P HA 0.161 nan 4.420 nan 0.000 0.287 92 P C -1.220 176.187 177.300 0.178 0.000 1.307 92 P CA -0.308 62.827 63.100 0.059 0.000 0.777 92 P CB 1.634 33.319 31.700 -0.025 0.000 0.883 93 L N 6.279 127.708 121.223 0.343 0.000 2.295 93 L HA 0.318 4.658 4.340 -0.000 0.000 0.281 93 L C -0.878 176.127 176.870 0.225 0.000 1.018 93 L CA -0.639 54.445 54.840 0.407 0.000 0.841 93 L CB 1.277 43.554 42.059 0.364 0.000 1.218 93 L HN 0.047 nan 8.230 nan 0.000 0.424 94 V N 6.386 126.427 119.914 0.212 0.000 2.407 94 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 94 V C 0.129 176.309 176.094 0.143 0.000 1.037 94 V CA -0.525 61.862 62.300 0.145 0.000 0.900 94 V CB 1.389 33.287 31.823 0.125 0.000 0.983 94 V HN 0.547 nan 8.190 nan 0.000 0.459 95 L N 4.936 126.215 121.223 0.094 0.000 2.287 95 L HA 0.724 5.064 4.340 -0.000 0.000 0.287 95 L C 0.799 177.694 176.870 0.042 0.000 1.022 95 L CA -0.170 54.714 54.840 0.074 0.000 0.814 95 L CB 1.414 43.492 42.059 0.031 0.000 1.217 95 L HN 0.761 nan 8.230 nan 0.000 0.420 96 G N 1.093 109.915 108.800 0.036 0.000 2.613 96 G HA2 0.733 4.693 3.960 -0.000 0.000 0.303 96 G HA3 0.733 4.693 3.960 -0.000 0.000 0.303 96 G C -0.149 174.755 174.900 0.007 0.000 1.312 96 G CA -0.388 44.723 45.100 0.018 0.000 1.036 96 G HN 0.910 nan 8.290 nan 0.000 0.513 97 G N -0.616 108.187 108.800 0.006 0.000 2.785 97 G HA2 0.300 4.260 3.960 -0.000 0.000 0.686 97 G HA3 0.300 4.260 3.960 -0.000 0.000 0.686 97 G C -0.383 174.533 174.900 0.026 0.000 1.155 97 G CA 0.122 45.232 45.100 0.016 0.000 0.760 97 G HN 1.261 nan 8.290 nan 0.000 0.624 98 D N -0.247 120.181 120.400 0.047 0.000 2.360 98 D HA 0.277 4.917 4.640 -0.000 0.000 0.242 98 D C 1.190 177.585 176.300 0.158 0.000 1.184 98 D CA -0.074 53.986 54.000 0.100 0.000 0.930 98 D CB 0.467 41.317 40.800 0.084 0.000 1.161 98 D HN 0.626 nan 8.370 nan 0.000 0.447 99 H N -1.093 118.063 119.070 0.144 0.000 2.541 99 H HA -0.122 4.434 4.556 -0.000 0.000 0.289 99 H C 1.636 177.054 175.328 0.151 0.000 1.054 99 H CA 0.812 56.929 56.048 0.115 0.000 1.250 99 H CB 0.297 30.128 29.762 0.114 0.000 1.369 99 H HN 0.487 nan 8.280 nan 0.000 0.578 100 S N 0.398 116.271 115.700 0.288 0.000 2.507 100 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 100 S C 1.952 176.647 174.600 0.160 0.000 0.988 100 S CA 0.775 59.093 58.200 0.197 0.000 0.944 100 S CB -0.707 62.578 63.200 0.142 0.000 0.762 100 S HN 0.653 nan 8.310 nan 0.000 0.526 101 I N -1.276 119.391 120.570 0.162 0.000 3.111 101 I HA 0.264 4.434 4.170 -0.000 0.000 0.272 101 I C 2.295 178.493 176.117 0.136 0.000 1.268 101 I CA 0.635 62.007 61.300 0.120 0.000 1.467 101 I CB -0.602 37.452 38.000 0.089 0.000 1.087 101 I HN 0.258 nan 8.210 nan 0.000 0.467 102 A N 2.359 125.308 122.820 0.214 0.000 1.972 102 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 102 A C 2.289 179.962 177.584 0.149 0.000 1.169 102 A CA 1.706 53.880 52.037 0.227 0.000 0.635 102 A CB -0.836 18.403 19.000 0.398 0.000 0.810 102 A HN 0.561 nan 8.150 nan 0.000 0.446 103 I N -0.380 120.269 120.570 0.133 0.000 2.151 103 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 103 I C 2.663 178.798 176.117 0.030 0.000 1.080 103 I CA 1.439 62.779 61.300 0.066 0.000 1.339 103 I CB -0.659 37.371 38.000 0.050 0.000 1.039 103 I HN 0.418 nan 8.210 nan 0.000 0.409 104 G N -0.216 108.609 108.800 0.042 0.000 2.403 104 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 104 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 104 G C 1.634 176.552 174.900 0.030 0.000 1.154 104 G CA 1.081 46.200 45.100 0.032 0.000 0.784 104 G HN 0.282 nan 8.290 nan 0.000 0.538 105 T N 1.584 116.153 114.554 0.024 0.000 2.674 105 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 105 T C 2.394 177.043 174.700 -0.086 0.000 1.039 105 T CA 0.927 63.018 62.100 -0.014 0.000 1.150 105 T CB -0.268 68.595 68.868 -0.009 0.000 0.864 105 T HN 0.121 nan 8.240 nan 0.000 0.427 106 L N 0.666 121.813 121.223 -0.127 0.000 2.191 106 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 106 L C 2.913 179.798 176.870 0.026 0.000 1.103 106 L CA 0.897 55.669 54.840 -0.114 0.000 0.769 106 L CB -0.545 41.480 42.059 -0.058 0.000 0.908 106 L HN 0.258 nan 8.230 nan 0.000 0.438 107 A N -0.180 122.652 122.820 0.020 0.000 2.015 107 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 107 A C 2.283 180.001 177.584 0.222 0.000 1.163 107 A CA 1.521 53.582 52.037 0.040 0.000 0.646 107 A CB -0.751 18.221 19.000 -0.047 0.000 0.806 107 A HN 0.430 nan 8.150 nan 0.000 0.448 108 G N -1.549 107.351 108.800 0.167 0.000 2.744 108 G HA2 0.211 4.171 3.960 -0.000 0.000 0.211 108 G HA3 0.211 4.171 3.960 -0.000 0.000 0.211 108 G C 1.226 176.306 174.900 0.299 0.000 1.146 108 G CA 0.980 46.206 45.100 0.211 0.000 0.787 108 G HN 0.265 nan 8.290 nan 0.000 0.534 109 V N 0.957 121.019 119.914 0.247 0.000 2.581 109 V HA 0.133 4.253 4.120 -0.000 0.000 0.240 109 V C 3.145 179.504 176.094 0.442 0.000 1.054 109 V CA 1.419 63.908 62.300 0.315 0.000 1.076 109 V CB -0.245 31.637 31.823 0.098 0.000 0.748 109 V HN 0.354 nan 8.190 nan 0.000 0.474 110 A N 1.753 124.760 122.820 0.313 0.000 1.903 110 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 110 A C 2.174 179.905 177.584 0.245 0.000 1.191 110 A CA 2.678 54.908 52.037 0.321 0.000 0.638 110 A CB -0.683 18.507 19.000 0.317 0.000 0.823 110 A HN 0.743 nan 8.150 nan 0.000 0.451 111 K N -1.210 119.214 120.400 0.041 0.000 2.362 111 K HA -0.206 4.114 4.320 -0.000 0.000 0.202 111 K C 1.212 177.611 176.600 -0.335 0.000 1.045 111 K CA 1.782 57.828 56.287 -0.402 0.000 0.936 111 K CB -0.529 31.520 32.500 -0.750 0.000 0.747 111 K HN 0.698 nan 8.250 nan 0.000 0.467 112 H N -1.034 118.024 119.070 -0.021 0.000 2.539 112 H HA 0.116 4.672 4.556 -0.000 0.000 0.269 112 H C -0.402 174.666 175.328 -0.433 0.000 0.980 112 H CA 0.238 56.167 56.048 -0.199 0.000 1.152 112 H CB 0.071 29.695 29.762 -0.230 0.000 1.407 112 H HN 0.158 nan 8.280 nan 0.000 0.564 113 Y N 0.156 120.500 120.300 0.074 0.000 2.462 113 Y HA 0.164 4.714 4.550 -0.000 0.000 0.346 113 Y C 1.323 177.243 175.900 0.032 0.000 0.976 113 Y CA -0.872 57.263 58.100 0.057 0.000 1.044 113 Y CB 1.730 40.233 38.460 0.072 0.000 1.230 113 Y HN -0.107 nan 8.280 nan 0.000 0.455 114 E N 1.873 122.162 120.200 0.148 0.000 2.077 114 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 114 E C -0.158 176.519 176.600 0.128 0.000 0.989 114 E CA 1.158 57.616 56.400 0.097 0.000 0.800 114 E CB 0.174 29.911 29.700 0.061 0.000 0.746 114 E HN 0.485 nan 8.360 nan 0.000 0.452 115 R N 0.668 121.249 120.500 0.134 0.000 2.855 115 R HA 0.226 4.566 4.340 -0.000 0.000 0.261 115 R C -1.339 174.983 176.300 0.036 0.000 1.826 115 R CA -0.365 55.788 56.100 0.087 0.000 1.435 115 R CB 0.919 31.168 30.300 -0.085 0.000 1.383 115 R HN -0.042 nan 8.270 nan 0.000 0.583 116 L N 1.639 122.936 121.223 0.123 0.000 2.360 116 L HA 0.454 4.794 4.340 -0.000 0.000 0.276 116 L C 0.393 177.302 176.870 0.065 0.000 1.121 116 L CA 0.506 55.355 54.840 0.015 0.000 0.845 116 L CB 0.979 43.045 42.059 0.012 0.000 1.143 116 L HN 0.571 nan 8.230 nan 0.000 0.452 117 G N 4.167 112.975 108.800 0.012 0.000 2.488 117 G HA2 0.619 4.579 3.960 -0.000 0.000 0.318 117 G HA3 0.619 4.579 3.960 -0.000 0.000 0.318 117 G C -1.445 173.543 174.900 0.147 0.000 1.188 117 G CA -0.535 44.629 45.100 0.108 0.000 0.944 117 G HN 0.582 nan 8.290 nan 0.000 0.495 118 V N 0.758 120.800 119.914 0.214 0.000 2.733 118 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 118 V C -0.564 175.687 176.094 0.262 0.000 1.084 118 V CA -0.490 61.968 62.300 0.263 0.000 0.905 118 V CB 1.901 33.936 31.823 0.354 0.000 1.010 118 V HN 0.645 nan 8.190 nan 0.000 0.424 119 I N 3.948 124.645 120.570 0.211 0.000 2.354 119 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 119 I C -0.710 175.551 176.117 0.240 0.000 1.007 119 I CA -0.198 61.222 61.300 0.201 0.000 1.167 119 I CB 1.195 39.259 38.000 0.106 0.000 1.320 119 I HN 0.655 nan 8.210 nan 0.000 0.458 120 W N 8.083 129.443 121.300 0.101 0.000 2.289 120 W HA 0.226 4.886 4.660 -0.000 0.000 0.342 120 W C -1.142 175.454 176.519 0.128 0.000 0.958 120 W CA -0.680 56.732 57.345 0.112 0.000 1.492 120 W CB 0.859 30.366 29.460 0.079 0.000 1.336 120 W HN 0.428 nan 8.180 nan 0.000 0.371 121 Y N 5.626 125.882 120.300 -0.073 0.000 2.504 121 Y HA 0.172 4.722 4.550 -0.000 0.000 0.351 121 Y C -0.105 175.751 175.900 -0.075 0.000 0.988 121 Y CA 1.141 59.198 58.100 -0.072 0.000 1.239 121 Y CB 0.017 38.375 38.460 -0.170 0.000 1.128 121 Y HN 0.280 nan 8.280 nan 0.000 0.525 122 D N 2.372 122.773 120.400 0.002 0.000 2.653 122 D HA 0.332 4.972 4.640 -0.000 0.000 0.258 122 D C -0.322 175.965 176.300 -0.022 0.000 1.252 122 D CA -0.026 54.019 54.000 0.075 0.000 0.777 122 D CB 1.864 42.846 40.800 0.303 0.000 1.339 122 D HN 0.449 nan 8.370 nan 0.000 0.422 123 A N 0.683 123.443 122.820 -0.100 0.000 2.081 123 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 123 A C 0.338 177.686 177.584 -0.393 0.000 1.158 123 A CA 1.004 52.857 52.037 -0.306 0.000 0.724 123 A CB -0.270 18.445 19.000 -0.476 0.000 0.826 123 A HN 0.541 nan 8.150 nan 0.000 0.463 124 H N -3.452 115.665 119.070 0.079 0.000 2.676 124 H HA 0.559 5.115 4.556 -0.000 0.000 0.352 124 H C 1.387 176.766 175.328 0.084 0.000 1.193 124 H CA -0.096 55.985 56.048 0.055 0.000 1.243 124 H CB 1.398 31.177 29.762 0.027 0.000 1.751 124 H HN 0.041 nan 8.280 nan 0.000 0.567 125 G N -0.958 107.908 108.800 0.110 0.000 2.656 125 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.211 125 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.211 125 G C -0.287 174.459 174.900 -0.258 0.000 1.137 125 G CA 0.135 45.194 45.100 -0.069 0.000 0.802 125 G HN 0.776 nan 8.290 nan 0.000 0.527 126 D N -0.727 119.577 120.400 -0.161 0.000 2.751 126 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 126 D C 1.231 177.271 176.300 -0.433 0.000 1.149 126 D CA 1.187 55.032 54.000 -0.257 0.000 0.682 126 D CB -1.601 39.112 40.800 -0.146 0.000 1.068 126 D HN 0.606 nan 8.370 nan 0.000 0.429 127 V N -2.875 116.757 119.914 -0.470 0.000 2.940 127 V HA 0.328 4.448 4.120 -0.000 0.000 0.366 127 V C 0.644 176.332 176.094 -0.676 0.000 1.353 127 V CA -0.811 61.047 62.300 -0.737 0.000 1.232 127 V CB 0.551 31.757 31.823 -1.027 0.000 1.278 127 V HN -0.055 nan 8.190 nan 0.000 0.546 128 N N 2.228 120.700 118.700 -0.381 0.000 2.476 128 N HA 0.664 5.404 4.740 -0.000 0.000 0.275 128 N C 0.381 175.781 175.510 -0.184 0.000 1.190 128 N CA 0.526 53.429 53.050 -0.245 0.000 0.977 128 N CB 2.062 40.460 38.487 -0.149 0.000 1.200 128 N HN 0.760 nan 8.380 nan 0.000 0.515 129 T N -3.669 110.826 114.554 -0.098 0.000 2.858 129 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 129 T C 1.048 175.745 174.700 -0.005 0.000 1.052 129 T CA -0.508 61.577 62.100 -0.026 0.000 1.009 129 T CB 1.001 69.882 68.868 0.023 0.000 1.241 129 T HN 0.302 nan 8.240 nan 0.000 0.542 130 A N 0.091 122.927 122.820 0.027 0.000 1.978 130 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 130 A C 2.024 179.620 177.584 0.020 0.000 1.170 130 A CA 1.820 53.874 52.037 0.028 0.000 0.636 130 A CB -1.086 17.947 19.000 0.055 0.000 0.810 130 A HN 0.872 nan 8.150 nan 0.000 0.448 131 E N -0.680 119.534 120.200 0.023 0.000 2.072 131 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 131 E C 2.237 178.841 176.600 0.007 0.000 0.982 131 E CA 1.764 58.176 56.400 0.019 0.000 0.803 131 E CB -0.336 29.380 29.700 0.027 0.000 0.755 131 E HN 0.793 nan 8.360 nan 0.000 0.453 132 T N -2.729 111.823 114.554 -0.004 0.000 3.057 132 T HA 0.121 4.471 4.350 -0.000 0.000 0.254 132 T C 1.186 175.871 174.700 -0.025 0.000 1.094 132 T CA 0.003 62.092 62.100 -0.017 0.000 1.088 132 T CB 0.081 68.930 68.868 -0.032 0.000 0.934 132 T HN -0.010 nan 8.240 nan 0.000 0.497 133 S N 3.558 119.243 115.700 -0.025 0.000 2.525 133 S HA 0.217 4.687 4.470 -0.000 0.000 0.285 133 S C -1.062 173.531 174.600 -0.011 0.000 1.283 133 S CA -1.124 57.061 58.200 -0.024 0.000 1.072 133 S CB 0.869 64.058 63.200 -0.018 0.000 0.867 133 S HN 0.313 nan 8.310 nan 0.000 0.492 134 P HA 0.121 nan 4.420 nan 0.000 0.251 134 P C 0.598 177.902 177.300 0.005 0.000 1.223 134 P CA 0.187 63.287 63.100 -0.001 0.000 0.796 134 P CB 0.245 31.945 31.700 -0.000 0.000 1.068 135 S N -2.353 113.352 115.700 0.008 0.000 2.619 135 S HA 0.397 4.867 4.470 -0.000 0.000 0.238 135 S C 1.644 176.252 174.600 0.013 0.000 1.068 135 S CA 0.725 58.934 58.200 0.015 0.000 0.926 135 S CB -0.507 62.712 63.200 0.031 0.000 0.864 135 S HN 0.205 nan 8.310 nan 0.000 0.493 136 G N 2.046 110.853 108.800 0.012 0.000 2.176 136 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 136 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 136 G C -0.328 174.581 174.900 0.015 0.000 0.979 136 G CA 0.010 45.114 45.100 0.007 0.000 0.641 136 G HN 0.520 nan 8.290 nan 0.000 0.530 137 N N 0.640 119.365 118.700 0.042 0.000 2.420 137 N HA 0.370 5.109 4.740 -0.000 0.000 0.262 137 N C 1.714 177.308 175.510 0.139 0.000 1.144 137 N CA -0.198 52.899 53.050 0.078 0.000 0.952 137 N CB 0.789 39.348 38.487 0.120 0.000 1.081 137 N HN 0.271 nan 8.380 nan 0.000 0.480 138 I N 1.342 121.966 120.570 0.089 0.000 2.567 138 I HA -0.275 3.895 4.170 -0.000 0.000 0.257 138 I C 1.853 178.062 176.117 0.153 0.000 1.184 138 I CA 0.984 62.334 61.300 0.083 0.000 1.451 138 I CB -0.318 37.706 38.000 0.040 0.000 1.089 138 I HN 0.681 nan 8.210 nan 0.000 0.441 139 H N -0.590 118.490 119.070 0.017 0.000 2.561 139 H HA 0.050 4.606 4.556 -0.000 0.000 0.278 139 H C 1.803 177.151 175.328 0.033 0.000 1.014 139 H CA 0.662 56.746 56.048 0.059 0.000 1.211 139 H CB -0.213 29.593 29.762 0.075 0.000 1.365 139 H HN 0.245 nan 8.280 nan 0.000 0.594 140 G N 0.110 108.858 108.800 -0.086 0.000 3.337 140 G HA2 0.204 4.164 3.960 -0.000 0.000 0.246 140 G HA3 0.204 4.164 3.960 -0.000 0.000 0.246 140 G C 0.799 175.607 174.900 -0.153 0.000 1.131 140 G CA -0.270 44.692 45.100 -0.231 0.000 0.773 140 G HN 0.441 nan 8.290 nan 0.000 0.544 141 M N 0.258 119.800 119.600 -0.096 0.000 2.260 141 M HA 0.174 4.654 4.480 -0.000 0.000 0.326 141 M C -1.131 175.098 176.300 -0.119 0.000 0.930 141 M CA -0.360 54.867 55.300 -0.123 0.000 1.051 141 M CB 0.987 33.551 32.600 -0.061 0.000 1.748 141 M HN -0.083 nan 8.290 nan 0.000 0.606 142 P HA -0.182 nan 4.420 nan 0.000 0.216 142 P C 1.535 178.755 177.300 -0.135 0.000 1.150 142 P CA 1.201 64.296 63.100 -0.007 0.000 0.837 142 P CB 0.171 31.966 31.700 0.158 0.000 0.786 143 L N 0.173 121.117 121.223 -0.465 0.000 2.072 143 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 143 L C 2.624 179.292 176.870 -0.336 0.000 1.079 143 L CA 1.930 56.347 54.840 -0.706 0.000 0.752 143 L CB -1.691 39.554 42.059 -1.358 0.000 0.906 143 L HN -0.086 nan 8.230 nan 0.000 0.436 144 A N -0.413 122.197 122.820 -0.351 0.000 1.877 144 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 144 A C 2.452 180.078 177.584 0.070 0.000 1.186 144 A CA 1.874 53.794 52.037 -0.195 0.000 0.620 144 A CB -1.230 17.493 19.000 -0.462 0.000 0.822 144 A HN 0.543 nan 8.150 nan 0.000 0.443 145 A N -0.576 122.234 122.820 -0.016 0.000 1.940 145 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 145 A C 2.389 179.971 177.584 -0.003 0.000 1.176 145 A CA 2.129 54.172 52.037 0.011 0.000 0.631 145 A CB -0.800 18.197 19.000 -0.005 0.000 0.814 145 A HN 0.457 nan 8.150 nan 0.000 0.446 146 S N -0.503 115.191 115.700 -0.010 0.000 2.428 146 S HA 0.060 4.530 4.470 -0.000 0.000 0.230 146 S C 1.435 176.051 174.600 0.026 0.000 1.014 146 S CA 0.804 59.000 58.200 -0.006 0.000 0.957 146 S CB -0.257 62.952 63.200 0.016 0.000 0.784 146 S HN 0.509 nan 8.310 nan 0.000 0.499 147 L N 0.694 121.978 121.223 0.102 0.000 2.599 147 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 147 L C 1.593 178.495 176.870 0.055 0.000 1.141 147 L CA 0.361 55.324 54.840 0.206 0.000 0.877 147 L CB -0.316 42.023 42.059 0.467 0.000 1.009 147 L HN 0.498 nan 8.230 nan 0.000 0.447 148 G N -0.316 108.438 108.800 -0.078 0.000 2.141 148 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.231 148 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.231 148 G C -0.049 174.551 174.900 -0.500 0.000 0.984 148 G CA -0.503 44.406 45.100 -0.318 0.000 0.660 148 G HN 0.198 nan 8.290 nan 0.000 0.525 149 F N 0.993 120.973 119.950 0.051 0.000 2.332 149 F HA 0.645 5.172 4.527 -0.000 0.000 0.368 149 F C 0.959 176.773 175.800 0.023 0.000 1.110 149 F CA 0.387 58.432 58.000 0.075 0.000 1.087 149 F CB 1.671 40.811 39.000 0.233 0.000 1.235 149 F HN 0.614 nan 8.300 nan 0.000 0.470 150 G N 1.266 110.147 108.800 0.135 0.000 2.350 150 G HA2 0.004 3.964 3.960 -0.000 0.000 0.282 150 G HA3 0.004 3.964 3.960 -0.000 0.000 0.282 150 G C -1.726 173.213 174.900 0.065 0.000 1.314 150 G CA -1.210 43.949 45.100 0.099 0.000 0.915 150 G HN 0.614 nan 8.290 nan 0.000 0.499 151 H N 2.662 121.734 119.070 0.003 0.000 2.964 151 H HA 0.177 4.733 4.556 -0.000 0.000 0.328 151 H C -0.875 174.441 175.328 -0.020 0.000 1.030 151 H CA -0.147 55.898 56.048 -0.006 0.000 1.445 151 H CB 1.736 31.495 29.762 -0.006 0.000 1.449 151 H HN 0.199 nan 8.280 nan 0.000 0.581 152 P HA -0.186 nan 4.420 nan 0.000 0.217 152 P C 1.096 178.432 177.300 0.059 0.000 1.148 152 P CA 1.709 64.744 63.100 -0.107 0.000 0.828 152 P CB 0.009 31.590 31.700 -0.199 0.000 0.783 153 A N -0.495 122.528 122.820 0.339 0.000 2.019 153 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 153 A C 2.324 179.974 177.584 0.111 0.000 1.164 153 A CA 1.335 53.515 52.037 0.239 0.000 0.644 153 A CB -1.251 17.886 19.000 0.228 0.000 0.805 153 A HN 0.203 nan 8.150 nan 0.000 0.449 154 L N -1.308 119.986 121.223 0.118 0.000 2.388 154 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 154 L C 2.757 179.625 176.870 -0.004 0.000 1.061 154 L CA 1.232 56.098 54.840 0.042 0.000 0.834 154 L CB -0.607 41.480 42.059 0.046 0.000 1.029 154 L HN 0.508 nan 8.230 nan 0.000 0.473 155 T N -3.389 111.158 114.554 -0.011 0.000 2.995 155 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 155 T C 1.619 176.251 174.700 -0.112 0.000 1.091 155 T CA 0.681 62.740 62.100 -0.068 0.000 1.128 155 T CB -0.048 68.771 68.868 -0.080 0.000 0.891 155 T HN 0.137 nan 8.240 nan 0.000 0.492 156 Q N 0.465 120.216 119.800 -0.082 0.000 2.319 156 Q HA 0.343 4.683 4.340 -0.000 0.000 0.202 156 Q C 0.502 176.441 176.000 -0.102 0.000 0.896 156 Q CA -0.225 55.521 55.803 -0.095 0.000 0.942 156 Q CB 0.045 28.753 28.738 -0.051 0.000 1.083 156 Q HN 0.529 nan 8.270 nan 0.000 0.510 157 I N 1.075 121.583 120.570 -0.102 0.000 2.845 157 I HA -0.084 4.086 4.170 -0.000 0.000 0.296 157 I C 1.455 177.494 176.117 -0.130 0.000 1.216 157 I CA 1.557 62.809 61.300 -0.080 0.000 1.438 157 I CB -0.371 37.592 38.000 -0.062 0.000 1.342 157 I HN 0.480 nan 8.210 nan 0.000 0.577 158 G N 4.626 113.411 108.800 -0.024 0.000 2.179 158 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.260 158 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.260 158 G C 0.978 175.989 174.900 0.185 0.000 0.977 158 G CA 0.309 45.456 45.100 0.078 0.000 0.641 158 G HN 1.737 nan 8.290 nan 0.000 0.533 159 G N -1.616 107.231 108.800 0.080 0.000 2.176 159 G HA2 0.180 4.140 3.960 -0.000 0.000 0.252 159 G HA3 0.180 4.140 3.960 -0.000 0.000 0.252 159 G C 0.205 175.238 174.900 0.222 0.000 1.024 159 G CA 1.441 46.614 45.100 0.121 0.000 0.755 159 G HN 2.536 nan 8.290 nan 0.000 0.507 160 Y N -2.891 117.399 120.300 -0.016 0.000 2.702 160 Y HA 0.735 5.285 4.550 -0.000 0.000 0.336 160 Y C -0.437 175.449 175.900 -0.023 0.000 1.203 160 Y CA -1.065 57.022 58.100 -0.022 0.000 1.072 160 Y CB 0.667 39.113 38.460 -0.023 0.000 1.327 160 Y HN 1.262 nan 8.280 nan 0.000 0.456 161 S N 0.698 116.419 115.700 0.036 0.000 2.586 161 S HA 0.738 5.208 4.470 -0.000 0.000 0.277 161 S C -3.298 171.310 174.600 0.013 0.000 1.131 161 S CA -0.989 57.170 58.200 -0.068 0.000 0.848 161 S CB 1.310 64.432 63.200 -0.130 0.000 1.091 161 S HN 0.927 nan 8.310 nan 0.000 0.453 162 P HA 0.604 nan 4.420 nan 0.000 0.279 162 P C -0.175 177.153 177.300 0.047 0.000 1.276 162 P CA -0.553 62.524 63.100 -0.038 0.000 0.801 162 P CB 0.912 32.583 31.700 -0.048 0.000 1.127 163 K N -0.638 119.774 120.400 0.020 0.000 2.262 163 K HA 0.229 4.549 4.320 -0.000 0.000 0.200 163 K C 0.956 177.652 176.600 0.160 0.000 1.049 163 K CA 0.770 57.132 56.287 0.126 0.000 0.979 163 K CB -0.299 32.225 32.500 0.040 0.000 0.773 163 K HN 0.539 nan 8.250 nan 0.000 0.474 164 I N -3.698 116.944 120.570 0.120 0.000 3.195 164 I HA 0.421 4.591 4.170 -0.000 0.000 0.313 164 I C -1.368 174.810 176.117 0.101 0.000 1.237 164 I CA -1.303 60.083 61.300 0.142 0.000 0.963 164 I CB 2.335 40.425 38.000 0.151 0.000 1.278 164 I HN -0.319 nan 8.210 nan 0.000 0.460 165 K N 2.089 122.531 120.400 0.069 0.000 2.207 165 K HA 0.440 4.760 4.320 -0.000 0.000 0.255 165 K C -2.170 174.398 176.600 -0.054 0.000 0.941 165 K CA -1.529 54.724 56.287 -0.056 0.000 0.825 165 K CB 2.146 34.497 32.500 -0.250 0.000 1.119 165 K HN 0.286 nan 8.250 nan 0.000 0.430 166 P HA -0.287 nan 4.420 nan 0.000 0.217 166 P C 0.865 178.179 177.300 0.023 0.000 1.151 166 P CA 1.385 64.491 63.100 0.011 0.000 0.849 166 P CB 0.194 31.874 31.700 -0.034 0.000 0.787 167 E N -0.705 119.462 120.200 -0.055 0.000 2.418 167 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 167 E C 0.591 177.335 176.600 0.240 0.000 1.026 167 E CA 1.142 57.573 56.400 0.052 0.000 0.862 167 E CB -1.090 28.576 29.700 -0.056 0.000 0.799 167 E HN 0.521 nan 8.360 nan 0.000 0.518 168 H N 0.038 119.206 119.070 0.165 0.000 2.505 168 H HA 0.343 4.899 4.556 -0.000 0.000 0.286 168 H C -0.500 174.950 175.328 0.204 0.000 1.072 168 H CA -0.631 55.513 56.048 0.160 0.000 1.141 168 H CB 1.027 30.846 29.762 0.094 0.000 1.550 168 H HN -0.095 nan 8.280 nan 0.000 0.547 169 V N 1.776 121.877 119.914 0.312 0.000 2.604 169 V HA 0.298 4.418 4.120 -0.000 0.000 0.305 169 V C -0.328 175.891 176.094 0.208 0.000 1.043 169 V CA -0.852 61.590 62.300 0.238 0.000 0.888 169 V CB 2.493 34.404 31.823 0.146 0.000 0.995 169 V HN -0.045 nan 8.190 nan 0.000 0.429 170 V N 5.814 125.855 119.914 0.213 0.000 2.525 170 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 170 V C -0.459 175.763 176.094 0.214 0.000 1.034 170 V CA -0.461 61.946 62.300 0.177 0.000 0.863 170 V CB 1.808 33.760 31.823 0.215 0.000 0.999 170 V HN 0.647 nan 8.190 nan 0.000 0.423 171 L N 5.752 127.077 121.223 0.170 0.000 2.309 171 L HA 0.660 5.000 4.340 -0.000 0.000 0.282 171 L C -0.680 176.302 176.870 0.188 0.000 1.036 171 L CA -0.324 54.629 54.840 0.189 0.000 0.806 171 L CB 1.632 43.750 42.059 0.098 0.000 1.220 171 L HN 0.494 nan 8.230 nan 0.000 0.429 172 I N 1.830 122.474 120.570 0.123 0.000 2.569 172 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 172 I C 0.607 176.605 176.117 -0.198 0.000 1.088 172 I CA -0.438 60.863 61.300 0.002 0.000 1.047 172 I CB 2.000 39.967 38.000 -0.056 0.000 1.237 172 I HN 0.775 nan 8.210 nan 0.000 0.421 173 G N 4.084 112.787 108.800 -0.163 0.000 2.136 173 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 173 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 173 G C -0.004 174.820 174.900 -0.126 0.000 0.989 173 G CA -0.251 44.724 45.100 -0.208 0.000 0.682 173 G HN 0.437 nan 8.290 nan 0.000 0.522 174 V N 0.943 120.821 119.914 -0.060 0.000 2.585 174 V HA 0.471 4.591 4.120 -0.000 0.000 0.296 174 V C 1.408 177.470 176.094 -0.054 0.000 1.035 174 V CA 1.199 63.470 62.300 -0.048 0.000 1.084 174 V CB 1.186 33.004 31.823 -0.008 0.000 0.953 174 V HN 0.713 nan 8.190 nan 0.000 0.483 175 R N 1.728 122.177 120.500 -0.085 0.000 2.468 175 R HA 0.293 4.632 4.340 -0.000 0.000 0.352 175 R C -0.017 176.244 176.300 -0.065 0.000 0.858 175 R CA -0.063 55.997 56.100 -0.066 0.000 1.108 175 R CB 0.528 30.788 30.300 -0.067 0.000 1.741 175 R HN 0.523 nan 8.270 nan 0.000 0.504 176 S N 1.363 117.019 115.700 -0.073 0.000 2.511 176 S HA 0.463 4.933 4.470 -0.000 0.000 0.233 176 S C -1.305 173.322 174.600 0.045 0.000 1.104 176 S CA -0.574 57.619 58.200 -0.012 0.000 1.129 176 S CB 0.533 63.730 63.200 -0.006 0.000 1.159 176 S HN 0.276 nan 8.310 nan 0.000 0.451 177 L N 3.490 124.726 121.223 0.021 0.000 2.362 177 L HA 0.594 4.934 4.340 -0.000 0.000 0.275 177 L C -0.306 176.566 176.870 0.004 0.000 0.998 177 L CA -0.980 53.867 54.840 0.012 0.000 0.820 177 L CB 1.749 43.801 42.059 -0.012 0.000 1.270 177 L HN 0.516 nan 8.230 nan 0.000 0.415 178 D N 1.968 122.364 120.400 -0.006 0.000 2.344 178 D HA 0.020 4.660 4.640 -0.000 0.000 0.244 178 D C 0.828 177.117 176.300 -0.018 0.000 1.134 178 D CA -0.297 53.696 54.000 -0.011 0.000 0.930 178 D CB 1.501 42.288 40.800 -0.022 0.000 1.175 178 D HN 0.483 nan 8.370 nan 0.000 0.437 179 E N 1.427 121.618 120.200 -0.014 0.000 2.097 179 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 179 E C 1.972 178.564 176.600 -0.014 0.000 1.000 179 E CA 1.115 57.507 56.400 -0.014 0.000 0.804 179 E CB -0.428 29.265 29.700 -0.012 0.000 0.740 179 E HN 0.711 nan 8.360 nan 0.000 0.454 180 G N 1.247 110.037 108.800 -0.016 0.000 2.440 180 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 180 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 180 G C 1.453 176.350 174.900 -0.005 0.000 1.154 180 G CA 0.842 45.936 45.100 -0.011 0.000 0.767 180 G HN 0.313 nan 8.290 nan 0.000 0.552 181 E N 0.354 120.530 120.200 -0.040 0.000 2.106 181 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 181 E C 2.510 179.110 176.600 0.000 0.000 0.984 181 E CA 0.772 57.135 56.400 -0.061 0.000 0.806 181 E CB -0.083 29.554 29.700 -0.106 0.000 0.750 181 E HN 0.372 nan 8.360 nan 0.000 0.458 182 K N 1.112 121.506 120.400 -0.010 0.000 2.063 182 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 182 K C 2.211 178.808 176.600 -0.004 0.000 1.048 182 K CA 1.132 57.412 56.287 -0.012 0.000 0.928 182 K CB -0.071 32.417 32.500 -0.021 0.000 0.713 182 K HN -0.038 nan 8.250 nan 0.000 0.442 183 K N 0.520 120.922 120.400 0.003 0.000 2.025 183 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 183 K C 2.059 178.656 176.600 -0.004 0.000 1.049 183 K CA 1.184 57.465 56.287 -0.010 0.000 0.933 183 K CB -0.185 32.309 32.500 -0.009 0.000 0.714 183 K HN 0.016 nan 8.250 nan 0.000 0.438 184 F N 1.915 121.778 119.950 -0.145 0.000 2.069 184 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 184 F C 1.844 177.525 175.800 -0.198 0.000 1.113 184 F CA 1.561 59.438 58.000 -0.205 0.000 1.214 184 F CB -0.216 38.645 39.000 -0.232 0.000 0.978 184 F HN -0.017 nan 8.300 nan 0.000 0.474 185 I N -0.073 120.605 120.570 0.180 0.000 2.163 185 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 185 I C 2.703 178.780 176.117 -0.068 0.000 1.085 185 I CA 1.506 62.841 61.300 0.059 0.000 1.347 185 I CB -0.542 37.474 38.000 0.027 0.000 1.044 185 I HN 0.086 nan 8.210 nan 0.000 0.408 186 R N 0.653 121.113 120.500 -0.067 0.000 2.094 186 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 186 R C 2.259 178.486 176.300 -0.122 0.000 1.137 186 R CA 2.033 58.081 56.100 -0.086 0.000 0.943 186 R CB -0.205 30.053 30.300 -0.069 0.000 0.850 186 R HN 0.456 nan 8.270 nan 0.000 0.433 187 E N -0.099 120.003 120.200 -0.163 0.000 2.072 187 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 187 E C 1.613 178.052 176.600 -0.268 0.000 0.982 187 E CA 0.749 57.027 56.400 -0.204 0.000 0.803 187 E CB 0.148 29.717 29.700 -0.217 0.000 0.755 187 E HN 0.130 nan 8.360 nan 0.000 0.453 188 K N -0.038 120.117 120.400 -0.407 0.000 2.525 188 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 188 K C 0.998 177.469 176.600 -0.214 0.000 1.029 188 K CA 0.703 56.743 56.287 -0.410 0.000 1.029 188 K CB 0.113 32.188 32.500 -0.708 0.000 0.814 188 K HN 0.266 nan 8.250 nan 0.000 0.503 189 G N 2.476 111.177 108.800 -0.165 0.000 2.295 189 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 189 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 189 G C 0.034 174.891 174.900 -0.073 0.000 1.055 189 G CA -0.011 45.029 45.100 -0.100 0.000 0.922 189 G HN 0.323 nan 8.290 nan 0.000 0.503 190 I N -0.052 120.473 120.570 -0.075 0.000 2.496 190 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 190 I C 1.071 177.136 176.117 -0.085 0.000 1.080 190 I CA -0.296 60.979 61.300 -0.042 0.000 1.404 190 I CB 0.992 38.986 38.000 -0.009 0.000 1.403 190 I HN 0.115 nan 8.210 nan 0.000 0.539 191 K N 7.184 127.517 120.400 -0.111 0.000 2.401 191 K HA 0.445 4.765 4.320 -0.000 0.000 0.278 191 K C -0.845 175.638 176.600 -0.195 0.000 1.018 191 K CA -0.071 56.071 56.287 -0.242 0.000 0.981 191 K CB 0.738 32.986 32.500 -0.420 0.000 0.933 191 K HN 0.582 nan 8.250 nan 0.000 0.477 192 I N 4.006 124.381 120.570 -0.324 0.000 2.680 192 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 192 I C -1.912 173.958 176.117 -0.411 0.000 1.244 192 I CA -0.845 60.315 61.300 -0.233 0.000 1.042 192 I CB 1.259 39.186 38.000 -0.121 0.000 1.277 192 I HN 0.646 nan 8.210 nan 0.000 0.423 193 Y N 5.956 126.232 120.300 -0.040 0.000 2.575 193 Y HA 0.336 4.886 4.550 -0.000 0.000 0.326 193 Y C 0.900 176.775 175.900 -0.041 0.000 0.979 193 Y CA -0.536 57.540 58.100 -0.039 0.000 1.286 193 Y CB 1.512 39.943 38.460 -0.049 0.000 1.093 193 Y HN 0.591 nan 8.280 nan 0.000 0.501 194 T N -1.285 113.312 114.554 0.071 0.000 2.732 194 T HA 0.088 4.438 4.350 -0.000 0.000 0.287 194 T C 1.465 176.199 174.700 0.057 0.000 0.993 194 T CA -0.751 61.376 62.100 0.045 0.000 0.966 194 T CB 0.667 69.555 68.868 0.033 0.000 1.047 194 T HN 0.489 nan 8.240 nan 0.000 0.527 195 M N 0.046 119.664 119.600 0.030 0.000 2.358 195 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 195 M C 2.009 178.338 176.300 0.049 0.000 1.064 195 M CA 1.540 56.851 55.300 0.019 0.000 1.093 195 M CB -1.891 30.710 32.600 0.002 0.000 1.401 195 M HN 0.951 nan 8.290 nan 0.000 0.440 196 H N 0.611 119.680 119.070 -0.002 0.000 2.357 196 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 196 H C 1.693 177.033 175.328 0.020 0.000 1.082 196 H CA 2.188 58.237 56.048 0.003 0.000 1.342 196 H CB 0.204 29.963 29.762 -0.005 0.000 1.389 196 H HN 0.274 nan 8.280 nan 0.000 0.511 197 E N -0.380 119.814 120.200 -0.009 0.000 2.150 197 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 197 E C 2.427 179.018 176.600 -0.016 0.000 0.985 197 E CA 1.065 57.460 56.400 -0.008 0.000 0.814 197 E CB -0.048 29.769 29.700 0.196 0.000 0.752 197 E HN 0.321 nan 8.360 nan 0.000 0.466 198 V N 1.345 121.256 119.914 -0.005 0.000 2.358 198 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 198 V C 1.522 177.579 176.094 -0.061 0.000 1.047 198 V CA 1.806 64.083 62.300 -0.038 0.000 1.035 198 V CB -0.387 31.411 31.823 -0.042 0.000 0.658 198 V HN 0.208 nan 8.190 nan 0.000 0.452 199 D N -0.323 120.030 120.400 -0.077 0.000 2.144 199 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 199 D C 2.338 178.569 176.300 -0.115 0.000 0.978 199 D CA 1.135 55.087 54.000 -0.080 0.000 0.833 199 D CB -0.107 40.654 40.800 -0.064 0.000 0.961 199 D HN 0.309 nan 8.370 nan 0.000 0.470 200 R N 0.001 120.378 120.500 -0.205 0.000 2.062 200 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 200 R C 2.244 178.482 176.300 -0.103 0.000 1.125 200 R CA 0.639 56.618 56.100 -0.202 0.000 0.966 200 R CB 0.023 30.095 30.300 -0.381 0.000 0.861 200 R HN 0.149 nan 8.270 nan 0.000 0.433 201 L N -0.731 120.444 121.223 -0.079 0.000 2.354 201 L HA 0.297 4.637 4.340 -0.000 0.000 0.212 201 L C 0.734 177.578 176.870 -0.043 0.000 1.091 201 L CA 0.305 55.121 54.840 -0.040 0.000 0.828 201 L CB 0.100 42.153 42.059 -0.009 0.000 0.973 201 L HN 0.445 nan 8.230 nan 0.000 0.461 202 G N 0.032 108.801 108.800 -0.051 0.000 2.719 202 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 202 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 202 G C -0.026 174.838 174.900 -0.060 0.000 1.201 202 G CA -0.086 44.987 45.100 -0.045 0.000 0.768 202 G HN -0.003 nan 8.290 nan 0.000 0.629 203 M N 1.452 121.022 119.600 -0.051 0.000 2.202 203 M HA -0.033 4.447 4.480 -0.000 0.000 0.262 203 M C 2.553 178.811 176.300 -0.069 0.000 1.063 203 M CA 3.299 58.562 55.300 -0.061 0.000 1.097 203 M CB -0.907 31.678 32.600 -0.025 0.000 1.382 203 M HN 0.793 nan 8.290 nan 0.000 0.413 204 T N -0.362 114.163 114.554 -0.049 0.000 2.684 204 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 204 T C 1.872 176.537 174.700 -0.059 0.000 1.036 204 T CA 1.938 64.012 62.100 -0.043 0.000 1.148 204 T CB -0.336 68.516 68.868 -0.027 0.000 0.863 204 T HN 0.451 nan 8.240 nan 0.000 0.436 205 R N 0.545 121.007 120.500 -0.063 0.000 2.115 205 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 205 R C 2.248 178.467 176.300 -0.135 0.000 1.100 205 R CA 0.748 56.808 56.100 -0.066 0.000 0.980 205 R CB -0.580 29.698 30.300 -0.037 0.000 0.875 205 R HN 0.198 nan 8.270 nan 0.000 0.445 206 V N 0.678 120.457 119.914 -0.225 0.000 2.343 206 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 206 V C 2.251 178.085 176.094 -0.433 0.000 1.051 206 V CA 1.599 63.584 62.300 -0.525 0.000 1.036 206 V CB -0.315 31.190 31.823 -0.529 0.000 0.654 206 V HN 0.368 nan 8.190 nan 0.000 0.451 207 M N -0.877 118.593 119.600 -0.217 0.000 2.200 207 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 207 M C 2.112 178.369 176.300 -0.073 0.000 1.066 207 M CA 1.376 56.603 55.300 -0.121 0.000 1.127 207 M CB -1.139 31.422 32.600 -0.065 0.000 1.379 207 M HN 0.423 nan 8.290 nan 0.000 0.420 208 E N 0.376 120.538 120.200 -0.062 0.000 2.058 208 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 208 E C 1.952 178.556 176.600 0.007 0.000 0.997 208 E CA 1.333 57.722 56.400 -0.019 0.000 0.801 208 E CB -0.055 29.637 29.700 -0.014 0.000 0.746 208 E HN 0.576 nan 8.360 nan 0.000 0.450 209 E N -0.102 120.094 120.200 -0.007 0.000 2.106 209 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 209 E C 2.152 178.822 176.600 0.116 0.000 0.984 209 E CA 1.282 57.721 56.400 0.065 0.000 0.806 209 E CB -0.043 29.714 29.700 0.095 0.000 0.750 209 E HN 0.150 nan 8.360 nan 0.000 0.458 210 T N 1.330 115.905 114.554 0.035 0.000 2.708 210 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 210 T C 1.965 176.759 174.700 0.156 0.000 1.037 210 T CA 0.859 63.026 62.100 0.111 0.000 1.146 210 T CB -0.145 68.733 68.868 0.016 0.000 0.865 210 T HN 0.101 nan 8.240 nan 0.000 0.435 211 I N 1.143 121.763 120.570 0.084 0.000 2.286 211 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 211 I C 2.834 179.004 176.117 0.089 0.000 1.115 211 I CA 1.007 62.351 61.300 0.074 0.000 1.392 211 I CB -0.406 37.616 38.000 0.036 0.000 1.065 211 I HN 0.192 nan 8.210 nan 0.000 0.418 212 A N 0.176 123.057 122.820 0.102 0.000 1.873 212 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 212 A C 2.277 179.935 177.584 0.124 0.000 1.186 212 A CA 1.347 53.442 52.037 0.096 0.000 0.616 212 A CB -1.009 18.047 19.000 0.094 0.000 0.823 212 A HN 0.469 nan 8.150 nan 0.000 0.442 213 Y N 0.661 120.996 120.300 0.059 0.000 2.053 213 Y HA -0.234 4.316 4.550 -0.000 0.000 0.277 213 Y C 2.051 177.990 175.900 0.064 0.000 1.159 213 Y CA 2.161 60.305 58.100 0.073 0.000 1.125 213 Y CB -0.393 38.130 38.460 0.105 0.000 0.969 213 Y HN 0.212 nan 8.280 nan 0.000 0.492 214 L N 0.244 121.545 121.223 0.130 0.000 2.056 214 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 214 L C 2.612 179.452 176.870 -0.050 0.000 1.078 214 L CA 1.849 56.700 54.840 0.020 0.000 0.749 214 L CB -0.649 41.486 42.059 0.126 0.000 0.901 214 L HN 0.189 nan 8.230 nan 0.000 0.433 215 K N 0.502 120.900 120.400 -0.003 0.000 2.152 215 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 215 K C 1.897 178.473 176.600 -0.039 0.000 1.048 215 K CA 1.436 57.716 56.287 -0.011 0.000 0.933 215 K CB 0.039 32.548 32.500 0.015 0.000 0.721 215 K HN 0.279 nan 8.250 nan 0.000 0.447 216 E N 0.460 120.623 120.200 -0.063 0.000 2.481 216 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 216 E C 0.837 177.370 176.600 -0.111 0.000 1.047 216 E CA 0.353 56.709 56.400 -0.072 0.000 0.867 216 E CB 0.306 29.967 29.700 -0.065 0.000 0.858 216 E HN 0.346 nan 8.360 nan 0.000 0.513 217 R N -0.551 119.848 120.500 -0.169 0.000 2.504 217 R HA 0.113 4.453 4.340 -0.000 0.000 0.396 217 R C -0.287 175.815 176.300 -0.330 0.000 0.896 217 R CA -0.021 55.955 56.100 -0.207 0.000 1.152 217 R CB 0.206 30.378 30.300 -0.213 0.000 1.681 217 R HN -0.021 nan 8.270 nan 0.000 0.537 218 T N -1.681 112.728 114.554 -0.241 0.000 2.887 218 T HA 0.341 4.691 4.350 -0.000 0.000 0.292 218 T C -0.194 174.462 174.700 -0.075 0.000 1.087 218 T CA -0.405 61.553 62.100 -0.237 0.000 1.009 218 T CB 2.095 70.840 68.868 -0.206 0.000 1.203 218 T HN 0.105 nan 8.240 nan 0.000 0.518 219 D N -1.390 119.014 120.400 0.006 0.000 2.503 219 D HA 0.351 4.990 4.640 -0.000 0.000 0.218 219 D C 0.618 177.053 176.300 0.225 0.000 1.183 219 D CA -0.226 53.843 54.000 0.116 0.000 0.827 219 D CB 0.289 41.175 40.800 0.144 0.000 1.034 219 D HN 1.034 nan 8.370 nan 0.000 0.510 220 G N -0.614 108.209 108.800 0.037 0.000 2.655 220 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 220 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 220 G C -1.977 172.777 174.900 -0.244 0.000 1.485 220 G CA -0.620 44.353 45.100 -0.213 0.000 0.869 220 G HN 0.034 nan 8.290 nan 0.000 0.540 221 V N 1.411 121.222 119.914 -0.171 0.000 2.577 221 V HA 0.486 4.606 4.120 -0.000 0.000 0.303 221 V C -0.711 175.353 176.094 -0.050 0.000 1.042 221 V CA -0.850 61.407 62.300 -0.072 0.000 0.872 221 V CB 1.696 33.514 31.823 -0.008 0.000 0.998 221 V HN 1.015 nan 8.190 nan 0.000 0.423 222 H N 4.505 123.518 119.070 -0.094 0.000 2.467 222 H HA 0.670 5.226 4.556 -0.000 0.000 0.326 222 H C -0.904 174.408 175.328 -0.027 0.000 1.094 222 H CA -0.561 55.441 56.048 -0.078 0.000 1.253 222 H CB 1.577 31.307 29.762 -0.054 0.000 1.439 222 H HN 0.568 nan 8.280 nan 0.000 0.479 223 L N 4.556 125.381 121.223 -0.663 0.000 2.265 223 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 223 L C -0.539 175.856 176.870 -0.792 0.000 1.033 223 L CA 0.126 54.648 54.840 -0.530 0.000 0.814 223 L CB 1.159 42.994 42.059 -0.373 0.000 1.203 223 L HN 0.610 nan 8.230 nan 0.000 0.423 224 S N 6.149 121.530 115.700 -0.532 0.000 2.512 224 S HA 0.443 4.913 4.470 -0.000 0.000 0.291 224 S C -0.645 173.601 174.600 -0.590 0.000 1.151 224 S CA -0.571 57.314 58.200 -0.525 0.000 1.120 224 S CB -0.124 62.769 63.200 -0.512 0.000 1.029 224 S HN 0.663 nan 8.310 nan 0.000 0.485 225 L N 4.832 125.627 121.223 -0.713 0.000 2.262 225 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 225 L C -0.535 176.012 176.870 -0.539 0.000 1.035 225 L CA -0.447 53.998 54.840 -0.659 0.000 0.820 225 L CB 0.769 42.207 42.059 -1.034 0.000 1.204 225 L HN 0.459 nan 8.230 nan 0.000 0.424 226 D N 4.682 124.875 120.400 -0.344 0.000 2.313 226 D HA 0.080 4.720 4.640 -0.000 0.000 0.239 226 D C 1.086 177.358 176.300 -0.048 0.000 1.142 226 D CA -0.426 53.416 54.000 -0.263 0.000 0.847 226 D CB 1.394 42.113 40.800 -0.134 0.000 1.082 226 D HN 0.435 nan 8.370 nan 0.000 0.480 227 L N 3.440 124.648 121.223 -0.024 0.000 2.261 227 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 227 L C 1.493 178.408 176.870 0.076 0.000 1.114 227 L CA 1.403 56.275 54.840 0.053 0.000 0.777 227 L CB -1.055 41.041 42.059 0.063 0.000 0.910 227 L HN 0.582 nan 8.230 nan 0.000 0.440 228 D N -1.507 118.939 120.400 0.077 0.000 2.378 228 D HA -0.086 4.554 4.640 -0.000 0.000 0.227 228 D C 1.937 178.264 176.300 0.045 0.000 1.012 228 D CA 0.829 54.880 54.000 0.086 0.000 0.905 228 D CB -0.459 40.432 40.800 0.152 0.000 0.895 228 D HN 0.194 nan 8.370 nan 0.000 0.532 229 G N -0.244 108.590 108.800 0.056 0.000 2.484 229 G HA2 0.028 3.988 3.960 -0.000 0.000 0.218 229 G HA3 0.028 3.988 3.960 -0.000 0.000 0.218 229 G C 0.551 175.455 174.900 0.007 0.000 1.130 229 G CA 0.120 45.216 45.100 -0.007 0.000 0.784 229 G HN 0.222 nan 8.290 nan 0.000 0.543 230 L N 0.107 121.381 121.223 0.085 0.000 2.439 230 L HA 0.355 4.695 4.340 -0.000 0.000 0.259 230 L C 0.194 177.097 176.870 0.055 0.000 1.129 230 L CA -0.602 54.292 54.840 0.091 0.000 0.803 230 L CB 1.177 43.313 42.059 0.128 0.000 1.161 230 L HN 0.005 nan 8.230 nan 0.000 0.462 231 D N 0.888 121.320 120.400 0.054 0.000 2.414 231 D HA 0.067 4.707 4.640 -0.000 0.000 0.242 231 D C -1.761 174.567 176.300 0.047 0.000 1.129 231 D CA -0.884 53.140 54.000 0.040 0.000 0.885 231 D CB 1.108 41.932 40.800 0.040 0.000 1.198 231 D HN 0.263 nan 8.370 nan 0.000 0.437 232 P HA -0.150 nan 4.420 nan 0.000 0.221 232 P C 0.885 178.206 177.300 0.036 0.000 1.145 232 P CA 1.073 64.197 63.100 0.040 0.000 0.795 232 P CB 0.076 31.797 31.700 0.035 0.000 0.775 233 S N -2.044 113.676 115.700 0.033 0.000 2.436 233 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 233 S C 1.604 176.220 174.600 0.027 0.000 1.014 233 S CA 0.963 59.178 58.200 0.026 0.000 0.950 233 S CB -0.741 62.473 63.200 0.022 0.000 0.784 233 S HN 0.087 nan 8.310 nan 0.000 0.504 234 D N 2.088 122.517 120.400 0.048 0.000 2.201 234 D HA 0.251 4.891 4.640 -0.000 0.000 0.209 234 D C 0.749 177.092 176.300 0.071 0.000 0.961 234 D CA 1.109 55.148 54.000 0.065 0.000 0.861 234 D CB 0.066 40.942 40.800 0.126 0.000 0.997 234 D HN 0.525 nan 8.370 nan 0.000 0.486 235 A N 1.822 124.685 122.820 0.073 0.000 3.105 235 A HA 0.324 4.644 4.320 -0.000 0.000 0.336 235 A C -1.748 175.870 177.584 0.056 0.000 1.042 235 A CA -1.007 51.072 52.037 0.070 0.000 0.851 235 A CB 0.957 20.008 19.000 0.085 0.000 1.068 235 A HN -0.093 nan 8.150 nan 0.000 0.477 236 P HA -0.109 nan 4.420 nan 0.000 0.218 236 P C 1.109 178.434 177.300 0.041 0.000 1.149 236 P CA 1.426 64.549 63.100 0.038 0.000 0.817 236 P CB 0.059 31.776 31.700 0.028 0.000 0.785 237 G N 1.333 110.158 108.800 0.041 0.000 3.102 237 G HA2 0.367 4.326 3.960 -0.000 0.000 0.264 237 G HA3 0.367 4.326 3.960 -0.000 0.000 0.264 237 G C 0.099 175.027 174.900 0.046 0.000 0.788 237 G CA -0.114 45.010 45.100 0.040 0.000 2.029 237 G HN 0.293 nan 8.290 nan 0.000 0.608 238 V N -1.360 118.587 119.914 0.054 0.000 2.925 238 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 238 V C 0.989 177.127 176.094 0.072 0.000 1.104 238 V CA -0.173 62.169 62.300 0.069 0.000 0.954 238 V CB 1.551 33.427 31.823 0.088 0.000 1.022 238 V HN 0.240 nan 8.190 nan 0.000 0.427 239 G N 2.195 111.042 108.800 0.078 0.000 2.403 239 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 239 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 239 G C 0.749 175.705 174.900 0.094 0.000 1.154 239 G CA 1.179 46.320 45.100 0.068 0.000 0.784 239 G HN 1.391 nan 8.290 nan 0.000 0.538 240 T N 0.100 114.741 114.554 0.146 0.000 3.390 240 T HA 0.547 4.897 4.350 -0.000 0.000 0.351 240 T C -2.695 172.142 174.700 0.228 0.000 1.759 240 T CA -1.820 60.385 62.100 0.175 0.000 1.561 240 T CB 2.108 71.070 68.868 0.157 0.000 1.011 240 T HN 0.059 nan 8.240 nan 0.000 0.689 241 P HA 0.465 nan 4.420 nan 0.000 0.274 241 P C -0.786 176.571 177.300 0.094 0.000 1.237 241 P CA -0.439 62.729 63.100 0.112 0.000 0.793 241 P CB 1.476 33.221 31.700 0.076 0.000 0.977 242 V N 3.160 123.099 119.914 0.042 0.000 2.668 242 V HA 0.262 4.382 4.120 -0.000 0.000 0.304 242 V C 0.689 176.782 176.094 -0.002 0.000 1.071 242 V CA -0.918 61.387 62.300 0.008 0.000 0.894 242 V CB 1.591 33.375 31.823 -0.065 0.000 1.008 242 V HN 0.537 nan 8.190 nan 0.000 0.425 243 I N 1.294 121.867 120.570 0.006 0.000 3.194 243 I HA 0.680 4.850 4.170 -0.000 0.000 0.283 243 I C 1.085 177.200 176.117 -0.003 0.000 1.199 243 I CA 0.626 61.930 61.300 0.006 0.000 1.328 243 I CB 0.412 38.419 38.000 0.011 0.000 1.404 243 I HN 0.995 nan 8.210 nan 0.000 0.618 244 G N 2.564 111.366 108.800 0.003 0.000 2.298 244 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.287 244 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.287 244 G C 0.096 174.991 174.900 -0.009 0.000 1.075 244 G CA 0.064 45.164 45.100 0.000 0.000 0.960 244 G HN 1.388 nan 8.290 nan 0.000 0.502 245 G N -1.267 107.529 108.800 -0.006 0.000 2.753 245 G HA2 0.748 4.708 3.960 -0.000 0.000 0.285 245 G HA3 0.748 4.708 3.960 -0.000 0.000 0.285 245 G C 0.454 175.351 174.900 -0.006 0.000 1.344 245 G CA -1.255 43.833 45.100 -0.019 0.000 1.050 245 G HN 0.708 nan 8.290 nan 0.000 0.532 246 L N 0.759 121.970 121.223 -0.019 0.000 2.483 246 L HA 0.244 4.584 4.340 -0.000 0.000 0.276 246 L C 1.495 178.403 176.870 0.064 0.000 1.213 246 L CA -0.411 54.433 54.840 0.007 0.000 0.843 246 L CB 0.485 42.533 42.059 -0.018 0.000 1.107 246 L HN 0.700 nan 8.230 nan 0.000 0.487 247 T N -1.572 113.028 114.554 0.077 0.000 2.847 247 T HA 0.087 4.437 4.350 -0.000 0.000 0.279 247 T C 0.865 175.663 174.700 0.164 0.000 0.984 247 T CA -0.346 61.825 62.100 0.117 0.000 0.988 247 T CB 0.712 69.642 68.868 0.104 0.000 1.040 247 T HN 0.509 nan 8.240 nan 0.000 0.528 248 Y N 1.259 121.604 120.300 0.075 0.000 2.128 248 Y HA -0.084 4.466 4.550 -0.000 0.000 0.284 248 Y C 2.808 178.805 175.900 0.162 0.000 1.154 248 Y CA 1.595 59.760 58.100 0.107 0.000 1.149 248 Y CB -0.243 38.285 38.460 0.113 0.000 0.976 248 Y HN 0.633 nan 8.280 nan 0.000 0.505 249 R N 0.095 120.703 120.500 0.178 0.000 2.081 249 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 249 R C 2.264 178.590 176.300 0.042 0.000 1.131 249 R CA 1.776 57.929 56.100 0.089 0.000 0.960 249 R CB -0.280 30.085 30.300 0.110 0.000 0.856 249 R HN 0.478 nan 8.270 nan 0.000 0.436 250 E N -0.099 120.132 120.200 0.052 0.000 2.110 250 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 250 E C 1.991 178.617 176.600 0.042 0.000 0.988 250 E CA 1.448 57.875 56.400 0.045 0.000 0.804 250 E CB 0.046 29.778 29.700 0.053 0.000 0.745 250 E HN 0.216 nan 8.360 nan 0.000 0.458 251 S N -0.152 115.557 115.700 0.016 0.000 2.383 251 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 251 S C 1.728 176.175 174.600 -0.255 0.000 1.026 251 S CA 0.650 58.803 58.200 -0.077 0.000 0.981 251 S CB -0.216 62.912 63.200 -0.120 0.000 0.818 251 S HN 0.349 nan 8.310 nan 0.000 0.472 252 H N 0.555 119.494 119.070 -0.219 0.000 2.357 252 H HA 0.032 4.588 4.556 -0.000 0.000 0.301 252 H C 2.233 177.477 175.328 -0.140 0.000 1.082 252 H CA 1.264 57.175 56.048 -0.228 0.000 1.342 252 H CB -0.536 29.047 29.762 -0.298 0.000 1.389 252 H HN 0.238 nan 8.280 nan 0.000 0.511 253 L N 1.047 122.278 121.223 0.014 0.000 2.012 253 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 253 L C 2.596 179.450 176.870 -0.027 0.000 1.073 253 L CA 1.948 56.787 54.840 -0.002 0.000 0.748 253 L CB -0.861 41.200 42.059 0.002 0.000 0.891 253 L HN 0.171 nan 8.230 nan 0.000 0.431 254 A N -0.747 122.052 122.820 -0.035 0.000 1.883 254 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 254 A C 2.209 179.734 177.584 -0.099 0.000 1.186 254 A CA 2.341 54.352 52.037 -0.043 0.000 0.624 254 A CB -0.586 18.422 19.000 0.015 0.000 0.822 254 A HN 0.509 nan 8.150 nan 0.000 0.444 255 M N -0.445 119.063 119.600 -0.154 0.000 2.159 255 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 255 M C 1.864 178.100 176.300 -0.106 0.000 1.063 255 M CA 1.394 56.593 55.300 -0.167 0.000 1.110 255 M CB -1.525 30.951 32.600 -0.207 0.000 1.374 255 M HN 0.545 nan 8.290 nan 0.000 0.411 256 E N -0.158 120.004 120.200 -0.064 0.000 2.072 256 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 256 E C 2.037 178.617 176.600 -0.033 0.000 0.985 256 E CA 1.070 57.449 56.400 -0.035 0.000 0.801 256 E CB -0.115 29.577 29.700 -0.014 0.000 0.750 256 E HN 0.469 nan 8.360 nan 0.000 0.452 257 M N 0.274 119.853 119.600 -0.035 0.000 2.319 257 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 257 M C 2.038 178.322 176.300 -0.028 0.000 1.068 257 M CA 0.892 56.176 55.300 -0.026 0.000 1.118 257 M CB 0.098 32.684 32.600 -0.023 0.000 1.395 257 M HN 0.122 nan 8.290 nan 0.000 0.435 258 L N -0.594 120.601 121.223 -0.047 0.000 2.131 258 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 258 L C 2.818 179.662 176.870 -0.043 0.000 1.087 258 L CA 0.788 55.600 54.840 -0.048 0.000 0.767 258 L CB -0.757 41.253 42.059 -0.081 0.000 0.917 258 L HN 0.259 nan 8.230 nan 0.000 0.441 259 A N 0.088 122.874 122.820 -0.058 0.000 1.883 259 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 259 A C 2.253 179.834 177.584 -0.005 0.000 1.186 259 A CA 1.994 54.007 52.037 -0.041 0.000 0.624 259 A CB -0.566 18.408 19.000 -0.043 0.000 0.822 259 A HN 0.473 nan 8.150 nan 0.000 0.444 260 E N -0.130 120.067 120.200 -0.006 0.000 2.077 260 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 260 E C 2.013 178.619 176.600 0.011 0.000 0.989 260 E CA 1.080 57.483 56.400 0.005 0.000 0.800 260 E CB -0.254 29.446 29.700 -0.000 0.000 0.746 260 E HN 0.531 nan 8.360 nan 0.000 0.452 261 A N 0.380 123.205 122.820 0.008 0.000 2.121 261 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 261 A C 0.902 178.502 177.584 0.027 0.000 1.154 261 A CA 1.007 53.054 52.037 0.016 0.000 0.679 261 A CB -0.248 18.761 19.000 0.014 0.000 0.795 261 A HN 0.455 nan 8.150 nan 0.000 0.458 262 Q N -1.612 118.206 119.800 0.030 0.000 2.453 262 Q HA -0.221 4.118 4.340 -0.000 0.000 0.294 262 Q C 0.657 176.694 176.000 0.062 0.000 1.295 262 Q CA 0.888 56.722 55.803 0.052 0.000 0.853 262 Q CB -1.841 26.930 28.738 0.055 0.000 1.193 262 Q HN 0.993 nan 8.270 nan 0.000 0.461 263 I N -4.671 115.929 120.570 0.050 0.000 3.939 263 I HA 0.134 4.304 4.170 -0.000 0.000 0.313 263 I C 0.555 176.707 176.117 0.059 0.000 1.274 263 I CA -0.419 60.912 61.300 0.051 0.000 1.301 263 I CB 0.371 38.391 38.000 0.033 0.000 1.105 263 I HN -0.016 nan 8.210 nan 0.000 0.427 264 I N 4.071 124.682 120.570 0.070 0.000 2.505 264 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 264 I C 1.402 177.660 176.117 0.234 0.000 1.104 264 I CA 0.426 61.785 61.300 0.099 0.000 1.387 264 I CB 0.682 38.722 38.000 0.067 0.000 1.404 264 I HN 0.332 nan 8.210 nan 0.000 0.528 265 T N 0.799 115.417 114.554 0.107 0.000 3.022 265 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 265 T C 0.555 175.044 174.700 -0.351 0.000 1.060 265 T CA 0.017 62.160 62.100 0.072 0.000 1.013 265 T CB 0.166 69.045 68.868 0.018 0.000 0.982 265 T HN 0.620 nan 8.240 nan 0.000 0.508 266 S N -0.234 115.193 115.700 -0.455 0.000 2.567 266 S HA 0.824 5.294 4.470 -0.000 0.000 0.270 266 S C -1.305 173.133 174.600 -0.270 0.000 1.152 266 S CA -0.610 57.112 58.200 -0.796 0.000 0.835 266 S CB 1.589 64.658 63.200 -0.218 0.000 1.115 266 S HN 0.984 nan 8.310 nan 0.000 0.459 267 A N 0.861 123.636 122.820 -0.075 0.000 2.609 267 A HA 0.911 5.231 4.320 -0.000 0.000 0.291 267 A C -1.498 176.162 177.584 0.127 0.000 1.096 267 A CA -0.662 51.367 52.037 -0.013 0.000 0.684 267 A CB 1.637 20.791 19.000 0.257 0.000 1.282 267 A HN 1.296 nan 8.150 nan 0.000 0.412 268 E N 0.327 120.485 120.200 -0.070 0.000 2.321 268 E HA 0.609 4.959 4.350 -0.000 0.000 0.281 268 E C -2.086 174.371 176.600 -0.238 0.000 0.910 268 E CA -0.568 55.852 56.400 0.032 0.000 0.770 268 E CB 1.443 31.185 29.700 0.071 0.000 1.225 268 E HN 0.311 nan 8.360 nan 0.000 0.417 269 F N 2.235 122.129 119.950 -0.093 0.000 2.375 269 F HA 0.376 4.903 4.527 -0.000 0.000 0.361 269 F C 0.241 175.958 175.800 -0.139 0.000 1.117 269 F CA -0.643 57.276 58.000 -0.136 0.000 1.037 269 F CB 1.848 40.788 39.000 -0.100 0.000 1.192 269 F HN 0.463 nan 8.300 nan 0.000 0.452 270 V N -0.407 119.413 119.914 -0.156 0.000 3.166 270 V HA 0.653 4.773 4.120 -0.000 0.000 0.317 270 V C 0.213 176.240 176.094 -0.111 0.000 1.136 270 V CA -0.973 61.227 62.300 -0.166 0.000 1.035 270 V CB 1.859 33.453 31.823 -0.381 0.000 1.110 270 V HN 0.731 nan 8.190 nan 0.000 0.450 271 E N -1.362 118.805 120.200 -0.054 0.000 3.496 271 E HA -0.157 4.193 4.350 -0.000 0.000 0.300 271 E C 0.022 176.637 176.600 0.026 0.000 0.877 271 E CA 0.922 57.328 56.400 0.010 0.000 1.050 271 E CB -1.660 28.058 29.700 0.031 0.000 1.532 271 E HN 0.716 nan 8.360 nan 0.000 0.447 272 V N 2.148 122.074 119.914 0.019 0.000 2.446 272 V HA 0.133 4.253 4.120 -0.000 0.000 0.276 272 V C 0.689 176.795 176.094 0.020 0.000 1.030 272 V CA 0.030 62.345 62.300 0.026 0.000 1.033 272 V CB 1.003 32.840 31.823 0.023 0.000 0.993 272 V HN 0.144 nan 8.190 nan 0.000 0.477 273 N N 7.287 126.002 118.700 0.026 0.000 2.569 273 N HA 0.388 5.128 4.740 -0.000 0.000 0.254 273 N C -2.037 173.486 175.510 0.023 0.000 1.004 273 N CA -2.160 50.903 53.050 0.021 0.000 0.904 273 N CB 2.487 40.988 38.487 0.023 0.000 1.165 273 N HN 0.152 nan 8.380 nan 0.000 0.513 274 P HA 0.006 nan 4.420 nan 0.000 0.218 274 P C 1.273 178.589 177.300 0.027 0.000 1.148 274 P CA 0.929 64.046 63.100 0.027 0.000 0.822 274 P CB 0.455 32.174 31.700 0.031 0.000 0.784 275 I N -1.660 118.923 120.570 0.022 0.000 3.001 275 I HA -0.105 4.065 4.170 -0.000 0.000 0.268 275 I C 1.450 177.578 176.117 0.019 0.000 1.267 275 I CA 1.049 62.361 61.300 0.020 0.000 1.472 275 I CB -0.194 37.816 38.000 0.016 0.000 1.089 275 I HN -0.061 nan 8.210 nan 0.000 0.468 276 L N -0.805 120.431 121.223 0.022 0.000 2.906 276 L HA 0.248 4.588 4.340 -0.000 0.000 0.255 276 L C 0.158 177.043 176.870 0.025 0.000 1.166 276 L CA -0.193 54.661 54.840 0.023 0.000 0.977 276 L CB 0.120 42.195 42.059 0.026 0.000 1.313 276 L HN 0.041 nan 8.230 nan 0.000 0.549 277 D N 0.781 121.197 120.400 0.025 0.000 2.478 277 D HA 0.217 4.857 4.640 -0.000 0.000 0.263 277 D C -0.324 175.989 176.300 0.021 0.000 1.153 277 D CA -0.242 53.774 54.000 0.026 0.000 1.038 277 D CB 1.101 41.918 40.800 0.028 0.000 1.120 277 D HN 0.014 nan 8.370 nan 0.000 0.564 278 E N 0.916 121.127 120.200 0.019 0.000 2.173 278 E HA 0.339 4.689 4.350 -0.000 0.000 0.249 278 E C -0.541 176.067 176.600 0.012 0.000 0.923 278 E CA -0.358 56.050 56.400 0.013 0.000 0.754 278 E CB 0.753 30.458 29.700 0.008 0.000 1.177 278 E HN 0.335 nan 8.360 nan 0.000 0.430 279 R N 2.533 123.042 120.500 0.015 0.000 3.336 279 R HA -0.276 4.064 4.340 -0.000 0.000 0.260 279 R C 0.008 176.321 176.300 0.022 0.000 1.032 279 R CA 0.624 56.733 56.100 0.016 0.000 0.693 279 R CB -2.104 28.201 30.300 0.008 0.000 1.134 279 R HN 0.867 nan 8.270 nan 0.000 0.433 280 N N -0.622 118.096 118.700 0.030 0.000 2.753 280 N HA -0.270 4.470 4.740 -0.000 0.000 0.251 280 N C 1.246 176.775 175.510 0.031 0.000 1.097 280 N CA 1.394 54.467 53.050 0.038 0.000 0.786 280 N CB -0.189 38.329 38.487 0.051 0.000 1.137 280 N HN 0.617 nan 8.380 nan 0.000 0.566 281 K N 0.164 120.579 120.400 0.024 0.000 2.044 281 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 281 K C 1.579 178.201 176.600 0.036 0.000 1.049 281 K CA 2.131 58.430 56.287 0.019 0.000 0.927 281 K CB -0.098 32.408 32.500 0.009 0.000 0.713 281 K HN 0.265 nan 8.250 nan 0.000 0.443 282 T N 0.542 115.120 114.554 0.040 0.000 2.777 282 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 282 T C 1.887 176.615 174.700 0.047 0.000 1.040 282 T CA 1.199 63.330 62.100 0.051 0.000 1.141 282 T CB -0.288 68.609 68.868 0.048 0.000 0.868 282 T HN 0.414 nan 8.240 nan 0.000 0.444 283 A N 1.439 124.279 122.820 0.035 0.000 1.972 283 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 283 A C 2.592 180.186 177.584 0.017 0.000 1.169 283 A CA 1.783 53.832 52.037 0.020 0.000 0.635 283 A CB -0.765 18.246 19.000 0.017 0.000 0.810 283 A HN 0.438 nan 8.150 nan 0.000 0.446 284 S N -0.311 115.409 115.700 0.035 0.000 2.355 284 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 284 S C 1.910 176.555 174.600 0.075 0.000 1.031 284 S CA 1.409 59.636 58.200 0.044 0.000 0.993 284 S CB -0.539 62.688 63.200 0.045 0.000 0.859 284 S HN 0.360 nan 8.310 nan 0.000 0.453 285 V N 2.373 122.353 119.914 0.109 0.000 2.332 285 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 285 V C 2.685 178.814 176.094 0.058 0.000 1.055 285 V CA 1.776 64.186 62.300 0.184 0.000 1.038 285 V CB -1.372 30.570 31.823 0.198 0.000 0.651 285 V HN 0.543 nan 8.190 nan 0.000 0.450 286 A N -0.163 122.665 122.820 0.013 0.000 1.883 286 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 286 A C 2.412 179.832 177.584 -0.272 0.000 1.186 286 A CA 2.268 54.255 52.037 -0.083 0.000 0.624 286 A CB -0.816 18.168 19.000 -0.027 0.000 0.822 286 A HN 0.338 nan 8.150 nan 0.000 0.444 287 V N -0.215 119.600 119.914 -0.165 0.000 2.343 287 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 287 V C 3.036 179.060 176.094 -0.116 0.000 1.051 287 V CA 1.996 64.198 62.300 -0.164 0.000 1.036 287 V CB -1.202 30.576 31.823 -0.076 0.000 0.654 287 V HN 0.640 nan 8.190 nan 0.000 0.451 288 A N -0.330 122.478 122.820 -0.020 0.000 1.898 288 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 288 A C 2.201 179.799 177.584 0.023 0.000 1.181 288 A CA 1.601 53.692 52.037 0.090 0.000 0.620 288 A CB -0.501 18.663 19.000 0.273 0.000 0.819 288 A HN 0.490 nan 8.150 nan 0.000 0.442 289 L N -1.220 119.893 121.223 -0.183 0.000 2.083 289 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 289 L C 2.835 179.553 176.870 -0.253 0.000 1.083 289 L CA 1.538 56.185 54.840 -0.321 0.000 0.752 289 L CB -0.517 41.394 42.059 -0.248 0.000 0.899 289 L HN 0.437 nan 8.230 nan 0.000 0.433 290 M N -0.667 118.703 119.600 -0.383 0.000 2.175 290 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 290 M C 2.326 178.575 176.300 -0.084 0.000 1.063 290 M CA 1.717 56.803 55.300 -0.356 0.000 1.119 290 M CB -0.790 31.542 32.600 -0.446 0.000 1.377 290 M HN 0.338 nan 8.290 nan 0.000 0.415 291 G N -0.311 108.455 108.800 -0.058 0.000 2.446 291 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 291 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 291 G C 1.597 176.505 174.900 0.014 0.000 1.168 291 G CA 1.306 46.411 45.100 0.009 0.000 0.771 291 G HN 0.427 nan 8.290 nan 0.000 0.551 292 S N 0.346 116.041 115.700 -0.007 0.000 2.348 292 S HA -0.120 4.349 4.470 -0.000 0.000 0.221 292 S C 2.197 176.742 174.600 -0.091 0.000 1.033 292 S CA 1.199 59.392 58.200 -0.010 0.000 1.010 292 S CB -0.417 62.806 63.200 0.038 0.000 0.891 292 S HN 0.275 nan 8.310 nan 0.000 0.442 293 L N 1.056 122.156 121.223 -0.205 0.000 2.021 293 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 293 L C 1.156 177.745 176.870 -0.468 0.000 1.074 293 L CA 1.841 56.452 54.840 -0.382 0.000 0.760 293 L CB -0.730 40.981 42.059 -0.580 0.000 0.889 293 L HN 0.242 nan 8.230 nan 0.000 0.433 294 F N 0.534 120.399 119.950 -0.141 0.000 2.697 294 F HA 0.377 4.904 4.527 -0.000 0.000 0.297 294 F C 1.774 177.599 175.800 0.043 0.000 1.203 294 F CA 0.345 58.258 58.000 -0.144 0.000 1.421 294 F CB -0.622 38.101 39.000 -0.462 0.000 1.033 294 F HN 0.257 nan 8.300 nan 0.000 0.512 295 G N 0.003 108.864 108.800 0.100 0.000 2.157 295 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.239 295 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.239 295 G C 0.236 175.174 174.900 0.062 0.000 0.982 295 G CA -0.099 45.056 45.100 0.091 0.000 0.650 295 G HN 0.410 nan 8.290 nan 0.000 0.527 296 E N 0.827 121.059 120.200 0.053 0.000 2.414 296 E HA 0.458 4.808 4.350 -0.000 0.000 0.263 296 E C 0.357 176.961 176.600 0.006 0.000 1.000 296 E CA 0.293 56.707 56.400 0.024 0.000 0.914 296 E CB 0.273 29.985 29.700 0.020 0.000 0.948 296 E HN 0.416 nan 8.360 nan 0.000 0.444 297 K N 3.886 124.283 120.400 -0.005 0.000 2.435 297 K HA 0.271 4.591 4.320 -0.000 0.000 0.251 297 K C 0.652 177.240 176.600 -0.020 0.000 0.954 297 K CA -0.712 55.568 56.287 -0.012 0.000 0.820 297 K CB 1.368 33.865 32.500 -0.005 0.000 1.292 297 K HN 0.460 nan 8.250 nan 0.000 0.436 298 L N 0.593 121.800 121.223 -0.026 0.000 2.156 298 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 298 L C 0.954 177.813 176.870 -0.018 0.000 1.095 298 L CA 1.084 55.907 54.840 -0.028 0.000 0.770 298 L CB -0.142 41.897 42.059 -0.034 0.000 0.914 298 L HN 0.616 nan 8.230 nan 0.000 0.439 299 M N 0.000 119.592 119.600 -0.013 0.000 2.572 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 299 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 299 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411