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 1pl8_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAAAKPNNLS LVVHGPGDLR LENYPIPEPG PNEVLLRMHS VGICGSDVHY DATA SEQUENCE WEYGRIGNFI VKKPMVLGHE ASGTVEKVGS SVKHLKPGDR VAIEPGAPRE DATA SEQUENCE NDEFCKMGRY NLSPSIFFCA TPPDDGNLCR FYKHNAAFCY KLPDNVTFEE DATA SEQUENCE GALIEPLSVG IHACRRGGVT LGHKVLVCGA GPIGMVTLLV AKAMGAAQVV DATA SEQUENCE VTDLSATRLS KAKEIGADLV LQISKESPQE IARKVEGQLG CKPEVTIECT DATA SEQUENCE GAEASIQAGI YATRSGGTLV LVGLGSEMTT VPLLHAAIRE VDIKGVFRYC DATA SEQUENCE NTWPVAISML ASKSVNVKPL VTHRFPLEKA LEAFETFKKG LGLKIMLKCD DATA SEQUENCE PSDQNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 A N 0.805 123.623 122.820 -0.004 0.000 2.366 2 A HA 0.721 5.041 4.320 0.000 0.000 0.249 2 A C 0.977 178.558 177.584 -0.004 0.000 1.084 2 A CA 0.384 52.418 52.037 -0.006 0.000 0.794 2 A CB -0.117 18.878 19.000 -0.008 0.000 1.034 2 A HN 2.593 nan 8.150 nan 0.000 0.491 3 A N 0.402 123.219 122.820 -0.005 0.000 2.466 3 A HA 0.503 4.823 4.320 0.000 0.000 0.238 3 A C 0.916 178.498 177.584 -0.004 0.000 1.074 3 A CA 0.259 52.294 52.037 -0.003 0.000 0.774 3 A CB -0.454 18.544 19.000 -0.004 0.000 1.015 3 A HN 2.238 nan 8.150 nan 0.000 0.498 4 A N 1.708 124.528 122.820 0.000 0.000 2.462 4 A HA 0.467 4.787 4.320 0.000 0.000 0.243 4 A C 0.455 178.038 177.584 -0.002 0.000 1.076 4 A CA 0.044 52.082 52.037 0.002 0.000 0.773 4 A CB -0.056 18.948 19.000 0.008 0.000 1.010 4 A HN 0.766 nan 8.150 nan 0.000 0.493 5 K N 1.743 122.140 120.400 -0.006 0.000 2.090 5 K HA 0.482 4.802 4.320 0.000 0.000 0.250 5 K C -1.878 174.717 176.600 -0.008 0.000 1.004 5 K CA -1.170 55.106 56.287 -0.019 0.000 0.919 5 K CB 0.160 32.645 32.500 -0.026 0.000 1.045 5 K HN 0.655 nan 8.250 nan 0.000 0.471 6 P HA 0.126 nan 4.420 nan 0.000 0.274 6 P C -1.169 176.161 177.300 0.050 0.000 1.256 6 P CA -0.497 62.610 63.100 0.011 0.000 0.795 6 P CB 0.487 32.117 31.700 -0.116 0.000 1.038 7 N N -0.710 118.084 118.700 0.156 0.000 2.457 7 N HA 0.340 5.080 4.740 0.000 0.000 0.290 7 N C -0.625 175.049 175.510 0.273 0.000 1.232 7 N CA -0.812 52.331 53.050 0.155 0.000 0.852 7 N CB 0.810 39.366 38.487 0.115 0.000 1.313 7 N HN 0.203 nan 8.380 nan 0.000 0.522 8 N N 0.500 119.335 118.700 0.225 0.000 2.703 8 N HA 0.202 4.942 4.740 0.000 0.000 0.283 8 N C -1.705 173.901 175.510 0.161 0.000 1.851 8 N CA -0.529 52.676 53.050 0.258 0.000 0.826 8 N CB -0.087 38.579 38.487 0.299 0.000 1.239 8 N HN 0.662 nan 8.380 nan 0.000 0.495 9 L N 1.068 122.351 121.223 0.101 0.000 2.540 9 L HA 0.291 4.631 4.340 0.000 0.000 0.276 9 L C -0.330 176.538 176.870 -0.003 0.000 1.212 9 L CA 0.900 55.774 54.840 0.056 0.000 0.893 9 L CB 0.331 42.403 42.059 0.021 0.000 1.138 9 L HN 0.294 nan 8.230 nan 0.000 0.491 10 S N 4.666 120.346 115.700 -0.032 0.000 2.570 10 S HA 0.579 5.049 4.470 0.000 0.000 0.286 10 S C -1.152 173.369 174.600 -0.133 0.000 1.099 10 S CA -0.702 57.406 58.200 -0.153 0.000 0.913 10 S CB 1.724 64.670 63.200 -0.423 0.000 1.085 10 S HN 0.599 nan 8.310 nan 0.000 0.480 11 L N 3.294 124.421 121.223 -0.161 0.000 2.260 11 L HA 0.642 4.982 4.340 0.000 0.000 0.289 11 L C -1.178 175.597 176.870 -0.158 0.000 1.057 11 L CA -0.026 54.710 54.840 -0.173 0.000 0.811 11 L CB 0.428 42.359 42.059 -0.212 0.000 1.184 11 L HN 0.482 nan 8.230 nan 0.000 0.429 12 V N 5.428 125.286 119.914 -0.093 0.000 2.680 12 V HA 0.479 4.599 4.120 0.000 0.000 0.309 12 V C -0.530 175.587 176.094 0.039 0.000 1.052 12 V CA -0.878 61.406 62.300 -0.026 0.000 0.908 12 V CB 1.967 33.841 31.823 0.084 0.000 1.001 12 V HN 0.492 nan 8.190 nan 0.000 0.431 13 V N 3.854 123.782 119.914 0.023 0.000 2.370 13 V HA 0.428 4.548 4.120 0.000 0.000 0.283 13 V C 0.671 176.811 176.094 0.077 0.000 1.023 13 V CA 0.035 62.402 62.300 0.112 0.000 0.857 13 V CB 0.921 32.835 31.823 0.151 0.000 0.985 13 V HN 0.952 nan 8.190 nan 0.000 0.443 14 H N 4.913 124.033 119.070 0.082 0.000 2.582 14 H HA 0.409 4.965 4.556 0.000 0.000 0.269 14 H C 0.843 176.218 175.328 0.078 0.000 0.962 14 H CA 0.763 56.855 56.048 0.072 0.000 1.230 14 H CB 1.509 31.306 29.762 0.059 0.000 1.445 14 H HN 0.808 nan 8.280 nan 0.000 0.528 15 G N 0.538 109.462 108.800 0.206 0.000 2.320 15 G HA2 0.111 4.071 3.960 0.000 0.000 0.296 15 G HA3 0.111 4.071 3.960 0.000 0.000 0.296 15 G C -3.060 171.917 174.900 0.129 0.000 1.306 15 G CA -1.155 44.034 45.100 0.147 0.000 0.836 15 G HN -0.261 nan 8.290 nan 0.000 0.517 16 P HA 0.277 nan 4.420 nan 0.000 0.262 16 P C 1.066 178.321 177.300 -0.074 0.000 1.182 16 P CA 2.076 65.155 63.100 -0.036 0.000 0.761 16 P CB 0.752 32.410 31.700 -0.069 0.000 0.795 17 G N 2.441 111.114 108.800 -0.211 0.000 2.180 17 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 17 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 17 G C 0.132 175.118 174.900 0.144 0.000 0.989 17 G CA 0.240 45.235 45.100 -0.175 0.000 0.692 17 G HN 0.626 nan 8.290 nan 0.000 0.526 18 D N -0.064 120.465 120.400 0.214 0.000 2.485 18 D HA 0.487 5.127 4.640 0.000 0.000 0.256 18 D C -0.241 176.202 176.300 0.237 0.000 1.141 18 D CA -0.560 53.557 54.000 0.195 0.000 0.942 18 D CB 0.343 41.227 40.800 0.140 0.000 1.003 18 D HN 0.158 nan 8.370 nan 0.000 0.507 19 L N 3.492 124.826 121.223 0.184 0.000 2.295 19 L HA 0.568 4.908 4.340 0.000 0.000 0.285 19 L C -0.543 176.273 176.870 -0.089 0.000 1.035 19 L CA -0.192 54.615 54.840 -0.055 0.000 0.806 19 L CB 0.904 42.654 42.059 -0.514 0.000 1.214 19 L HN 0.207 nan 8.230 nan 0.000 0.426 20 R N 4.829 125.297 120.500 -0.055 0.000 2.771 20 R HA 0.617 4.957 4.340 0.000 0.000 0.274 20 R C -1.532 174.738 176.300 -0.049 0.000 0.987 20 R CA -0.950 55.120 56.100 -0.050 0.000 0.908 20 R CB 1.824 32.110 30.300 -0.024 0.000 1.213 20 R HN 0.515 nan 8.270 nan 0.000 0.468 21 L N 2.889 124.081 121.223 -0.053 0.000 2.280 21 L HA 0.401 4.741 4.340 0.000 0.000 0.287 21 L C -0.169 176.715 176.870 0.023 0.000 1.023 21 L CA -0.159 54.658 54.840 -0.039 0.000 0.819 21 L CB 1.001 43.023 42.059 -0.062 0.000 1.212 21 L HN 0.698 nan 8.230 nan 0.000 0.420 22 E N 1.997 122.246 120.200 0.081 0.000 2.408 22 E HA 0.345 4.695 4.350 0.000 0.000 0.275 22 E C -1.389 175.337 176.600 0.210 0.000 0.935 22 E CA -1.101 55.384 56.400 0.141 0.000 0.775 22 E CB 1.996 31.815 29.700 0.198 0.000 1.277 22 E HN 0.316 nan 8.360 nan 0.000 0.455 23 N N 0.476 119.286 118.700 0.184 0.000 2.529 23 N HA 0.240 4.980 4.740 0.000 0.000 0.278 23 N C -1.781 173.912 175.510 0.304 0.000 1.146 23 N CA 0.060 53.235 53.050 0.209 0.000 0.980 23 N CB 0.583 39.139 38.487 0.115 0.000 1.124 23 N HN 0.442 nan 8.380 nan 0.000 0.458 24 Y N 1.483 121.816 120.300 0.055 0.000 2.598 24 Y HA 0.470 5.020 4.550 0.000 0.000 0.340 24 Y C -1.845 174.087 175.900 0.053 0.000 1.038 24 Y CA -2.426 55.707 58.100 0.055 0.000 1.100 24 Y CB 1.961 40.462 38.460 0.068 0.000 1.281 24 Y HN 0.539 nan 8.280 nan 0.000 0.488 25 P HA 0.024 nan 4.420 nan 0.000 0.272 25 P C -0.970 176.397 177.300 0.112 0.000 1.240 25 P CA -0.104 63.043 63.100 0.079 0.000 0.791 25 P CB 0.517 32.236 31.700 0.032 0.000 0.978 26 I N 2.466 123.060 120.570 0.040 0.000 2.396 26 I HA 0.193 4.363 4.170 0.000 0.000 0.289 26 I C -1.883 174.240 176.117 0.009 0.000 1.056 26 I CA -2.537 58.767 61.300 0.007 0.000 1.365 26 I CB -0.360 37.553 38.000 -0.145 0.000 1.407 26 I HN 0.200 nan 8.210 nan 0.000 0.509 27 P HA 0.132 nan 4.420 nan 0.000 0.269 27 P C -0.382 176.902 177.300 -0.027 0.000 1.209 27 P CA -0.107 63.001 63.100 0.013 0.000 0.776 27 P CB 0.667 32.373 31.700 0.010 0.000 0.876 28 E N 3.386 123.563 120.200 -0.039 0.000 2.129 28 E HA 0.315 4.665 4.350 0.000 0.000 0.268 28 E C -2.431 174.133 176.600 -0.059 0.000 0.900 28 E CA -2.902 53.469 56.400 -0.048 0.000 0.755 28 E CB 0.487 30.161 29.700 -0.043 0.000 1.117 28 E HN 0.243 nan 8.360 nan 0.000 0.410 29 P HA 0.209 nan 4.420 nan 0.000 0.276 29 P C 0.168 177.429 177.300 -0.066 0.000 1.230 29 P CA -0.260 62.796 63.100 -0.073 0.000 0.776 29 P CB 1.295 32.959 31.700 -0.060 0.000 0.888 30 G N 3.508 112.261 108.800 -0.078 0.000 2.588 30 G HA2 0.216 4.176 3.960 0.000 0.000 0.278 30 G HA3 0.216 4.176 3.960 0.000 0.000 0.278 30 G C -1.596 173.271 174.900 -0.056 0.000 1.307 30 G CA -1.244 43.817 45.100 -0.065 0.000 1.016 30 G HN 0.259 nan 8.290 nan 0.000 0.503 31 P HA -0.096 nan 4.420 nan 0.000 0.217 31 P C 0.737 178.016 177.300 -0.035 0.000 1.151 31 P CA 1.295 64.374 63.100 -0.036 0.000 0.849 31 P CB 0.120 31.802 31.700 -0.031 0.000 0.787 32 N N -1.273 117.401 118.700 -0.044 0.000 2.328 32 N HA 0.130 4.870 4.740 0.000 0.000 0.247 32 N C -0.247 175.232 175.510 -0.053 0.000 1.165 32 N CA -0.007 53.021 53.050 -0.038 0.000 0.873 32 N CB 0.338 38.802 38.487 -0.037 0.000 1.125 32 N HN 0.233 nan 8.380 nan 0.000 0.513 33 E N -0.187 119.972 120.200 -0.067 0.000 2.320 33 E HA 0.620 4.970 4.350 0.000 0.000 0.264 33 E C -0.805 175.757 176.600 -0.064 0.000 0.923 33 E CA -1.229 55.119 56.400 -0.087 0.000 0.796 33 E CB 2.429 32.052 29.700 -0.128 0.000 1.262 33 E HN -0.048 nan 8.360 nan 0.000 0.428 34 V N -0.836 119.044 119.914 -0.055 0.000 2.876 34 V HA 0.578 4.698 4.120 0.000 0.000 0.312 34 V C -1.061 175.021 176.094 -0.019 0.000 1.085 34 V CA -1.158 61.121 62.300 -0.034 0.000 0.945 34 V CB 1.579 33.383 31.823 -0.031 0.000 1.017 34 V HN 0.500 nan 8.190 nan 0.000 0.428 35 L N 4.387 125.616 121.223 0.009 0.000 2.275 35 L HA 0.648 4.988 4.340 0.000 0.000 0.288 35 L C -0.837 176.103 176.870 0.118 0.000 1.046 35 L CA -0.187 54.683 54.840 0.051 0.000 0.805 35 L CB 0.973 43.065 42.059 0.055 0.000 1.193 35 L HN 0.632 nan 8.230 nan 0.000 0.426 36 L N 5.207 126.525 121.223 0.159 0.000 2.325 36 L HA 0.508 4.848 4.340 0.000 0.000 0.278 36 L C 0.132 177.093 176.870 0.152 0.000 1.023 36 L CA -0.413 54.526 54.840 0.165 0.000 0.811 36 L CB 1.316 43.480 42.059 0.175 0.000 1.249 36 L HN 0.679 nan 8.230 nan 0.000 0.431 37 R N 3.292 123.834 120.500 0.070 0.000 2.235 37 R HA 0.328 4.668 4.340 0.000 0.000 0.338 37 R C -0.313 175.889 176.300 -0.163 0.000 1.087 37 R CA -0.718 55.269 56.100 -0.188 0.000 0.948 37 R CB 0.528 30.776 30.300 -0.087 0.000 1.099 37 R HN 0.449 nan 8.270 nan 0.000 0.483 38 M N 3.773 123.244 119.600 -0.215 0.000 2.251 38 M HA -0.030 4.450 4.480 0.000 0.000 0.343 38 M C 0.929 177.121 176.300 -0.181 0.000 1.245 38 M CA 0.777 55.994 55.300 -0.138 0.000 1.061 38 M CB 0.370 32.882 32.600 -0.147 0.000 1.723 38 M HN 0.700 nan 8.290 nan 0.000 0.449 39 H N 1.063 119.982 119.070 -0.251 0.000 2.311 39 H HA 0.323 4.879 4.556 -0.000 0.000 0.289 39 H C -0.453 174.729 175.328 -0.243 0.000 1.022 39 H CA 0.426 56.241 56.048 -0.388 0.000 1.416 39 H CB 0.951 30.184 29.762 -0.881 0.000 1.480 39 H HN 0.575 nan 8.280 nan 0.000 0.609 40 S N 1.055 116.835 115.700 0.133 0.000 2.502 40 S HA 0.558 5.028 4.470 0.000 0.000 0.304 40 S C -0.970 173.663 174.600 0.054 0.000 1.097 40 S CA -0.662 57.612 58.200 0.124 0.000 1.045 40 S CB 2.705 66.065 63.200 0.267 0.000 1.019 40 S HN 0.172 nan 8.310 nan 0.000 0.481 41 V N 2.261 122.181 119.914 0.011 0.000 2.524 41 V HA 0.658 4.778 4.120 0.000 0.000 0.297 41 V C 0.556 176.637 176.094 -0.020 0.000 1.035 41 V CA -0.709 61.574 62.300 -0.027 0.000 0.867 41 V CB 1.705 33.487 31.823 -0.067 0.000 1.004 41 V HN 0.954 nan 8.190 nan 0.000 0.426 42 G N 4.426 113.203 108.800 -0.039 0.000 2.448 42 G HA2 0.729 4.689 3.960 0.000 0.000 0.285 42 G HA3 0.729 4.689 3.960 0.000 0.000 0.285 42 G C -0.428 174.411 174.900 -0.101 0.000 1.176 42 G CA -0.521 44.560 45.100 -0.031 0.000 0.852 42 G HN 0.885 nan 8.290 nan 0.000 0.530 43 I N -1.140 119.377 120.570 -0.088 0.000 2.750 43 I HA 0.834 5.004 4.170 0.000 0.000 0.308 43 I C 0.182 176.215 176.117 -0.140 0.000 1.016 43 I CA -1.112 60.074 61.300 -0.189 0.000 1.098 43 I CB 1.844 39.617 38.000 -0.378 0.000 1.279 43 I HN 0.675 nan 8.210 nan 0.000 0.454 44 C N 1.389 120.582 119.300 -0.180 0.000 3.336 44 C HA 0.734 5.194 4.460 0.000 0.000 0.352 44 C C 1.718 176.547 174.990 -0.267 0.000 1.567 44 C CA 0.217 59.202 59.018 -0.055 0.000 1.328 44 C CB 0.933 28.753 27.740 0.133 0.000 1.922 44 C HN 1.083 nan 8.230 nan 0.000 0.439 45 G N 1.216 110.025 108.800 0.015 0.000 2.503 45 G HA2 -0.147 3.813 3.960 0.000 0.000 0.221 45 G HA3 -0.147 3.813 3.960 0.000 0.000 0.221 45 G C 1.451 176.356 174.900 0.009 0.000 1.131 45 G CA 1.642 46.765 45.100 0.039 0.000 0.756 45 G HN 0.926 nan 8.290 nan 0.000 0.572 46 S N 0.782 116.502 115.700 0.033 0.000 2.359 46 S HA -0.121 4.349 4.470 0.000 0.000 0.224 46 S C 2.016 176.676 174.600 0.101 0.000 1.035 46 S CA 1.434 59.626 58.200 -0.013 0.000 1.018 46 S CB -0.301 62.916 63.200 0.029 0.000 0.876 46 S HN 0.454 nan 8.310 nan 0.000 0.448 47 D N 1.086 121.605 120.400 0.199 0.000 2.097 47 D HA -0.068 4.572 4.640 0.000 0.000 0.195 47 D C 2.122 178.647 176.300 0.375 0.000 0.989 47 D CA 1.049 55.244 54.000 0.326 0.000 0.827 47 D CB -0.469 40.452 40.800 0.202 0.000 0.966 47 D HN 0.227 nan 8.370 nan 0.000 0.456 48 V N 1.317 121.281 119.914 0.083 0.000 2.407 48 V HA -0.216 3.904 4.120 0.000 0.000 0.248 48 V C 2.395 178.719 176.094 0.382 0.000 1.055 48 V CA 1.430 63.887 62.300 0.261 0.000 1.049 48 V CB -0.636 31.059 31.823 -0.212 0.000 0.662 48 V HN 0.318 nan 8.190 nan 0.000 0.455 49 H N -0.962 118.198 119.070 0.151 0.000 2.389 49 H HA -0.132 4.424 4.556 0.000 0.000 0.299 49 H C 2.277 177.724 175.328 0.198 0.000 1.081 49 H CA 1.860 57.997 56.048 0.149 0.000 1.345 49 H CB -0.142 29.570 29.762 -0.083 0.000 1.393 49 H HN 0.539 nan 8.280 nan 0.000 0.520 50 Y N -1.310 119.249 120.300 0.433 0.000 2.293 50 Y HA -0.247 4.303 4.550 0.000 0.000 0.291 50 Y C 2.522 178.623 175.900 0.335 0.000 1.137 50 Y CA 0.786 59.093 58.100 0.346 0.000 1.202 50 Y CB -0.230 38.379 38.460 0.249 0.000 0.990 50 Y HN 0.305 nan 8.280 nan 0.000 0.537 51 W N 1.633 123.117 121.300 0.307 0.000 2.379 51 W HA -0.130 4.530 4.660 0.000 0.000 0.307 51 W C 1.795 178.363 176.519 0.081 0.000 1.200 51 W CA 1.770 59.218 57.345 0.171 0.000 1.297 51 W CB -0.509 29.059 29.460 0.180 0.000 1.140 51 W HN 0.047 nan 8.180 nan 0.000 0.507 52 E N -1.386 118.672 120.200 -0.237 0.000 2.072 52 E HA -0.198 4.152 4.350 0.000 0.000 0.190 52 E C 1.650 177.880 176.600 -0.617 0.000 0.982 52 E CA 1.604 57.588 56.400 -0.692 0.000 0.803 52 E CB -0.450 28.810 29.700 -0.734 0.000 0.755 52 E HN 0.373 nan 8.360 nan 0.000 0.453 53 Y N -1.081 119.121 120.300 -0.163 0.000 2.481 53 Y HA 0.313 4.863 4.550 0.000 0.000 0.247 53 Y C 1.468 177.424 175.900 0.093 0.000 1.151 53 Y CA 0.166 58.229 58.100 -0.061 0.000 1.238 53 Y CB 1.056 39.458 38.460 -0.097 0.000 1.179 53 Y HN 0.084 nan 8.280 nan 0.000 0.524 54 G N 1.633 110.609 108.800 0.295 0.000 2.180 54 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 54 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 54 G C 0.260 175.401 174.900 0.401 0.000 0.989 54 G CA 0.744 46.030 45.100 0.310 0.000 0.692 54 G HN 0.549 nan 8.290 nan 0.000 0.526 55 R N -1.943 118.859 120.500 0.505 0.000 2.774 55 R HA 0.699 5.039 4.340 0.000 0.000 0.279 55 R C -1.524 174.926 176.300 0.250 0.000 1.022 55 R CA -1.209 55.175 56.100 0.473 0.000 0.855 55 R CB 0.702 31.179 30.300 0.296 0.000 1.279 55 R HN 0.391 nan 8.270 nan 0.000 0.485 56 I N 1.721 122.366 120.570 0.126 0.000 2.605 56 I HA 0.397 4.567 4.170 0.000 0.000 0.276 56 I C 0.475 176.584 176.117 -0.014 0.000 1.161 56 I CA 0.170 61.342 61.300 -0.213 0.000 1.064 56 I CB 1.343 39.063 38.000 -0.466 0.000 1.238 56 I HN 1.159 nan 8.210 nan 0.000 0.487 57 G N 5.364 114.116 108.800 -0.080 0.000 2.531 57 G HA2 -0.315 3.645 3.960 0.000 0.000 0.274 57 G HA3 -0.315 3.645 3.960 0.000 0.000 0.274 57 G C 0.587 175.422 174.900 -0.108 0.000 1.159 57 G CA 0.442 45.476 45.100 -0.110 0.000 0.969 57 G HN 0.552 nan 8.290 nan 0.000 0.554 58 N N 0.683 119.222 118.700 -0.269 0.000 2.515 58 N HA 0.072 4.812 4.740 0.000 0.000 0.185 58 N C 0.578 175.971 175.510 -0.196 0.000 1.109 58 N CA 0.551 53.441 53.050 -0.267 0.000 0.903 58 N CB -0.072 38.186 38.487 -0.383 0.000 0.969 58 N HN 0.397 nan 8.380 nan 0.000 0.450 59 F N 1.526 121.509 119.950 0.056 0.000 2.405 59 F HA 0.328 4.855 4.527 0.000 0.000 0.358 59 F C 0.634 176.552 175.800 0.197 0.000 1.151 59 F CA -0.603 57.471 58.000 0.123 0.000 1.161 59 F CB 0.507 39.627 39.000 0.200 0.000 1.245 59 F HN -0.134 nan 8.300 nan 0.000 0.545 60 I N 3.816 124.556 120.570 0.284 0.000 2.465 60 I HA 0.413 4.583 4.170 0.000 0.000 0.291 60 I C -0.838 175.362 176.117 0.137 0.000 1.014 60 I CA -0.916 60.517 61.300 0.221 0.000 1.093 60 I CB 1.493 39.580 38.000 0.145 0.000 1.267 60 I HN 0.055 nan 8.210 nan 0.000 0.431 61 V N 8.509 128.496 119.914 0.122 0.000 2.390 61 V HA 0.094 4.214 4.120 0.000 0.000 0.260 61 V C 0.939 177.066 176.094 0.055 0.000 1.043 61 V CA 0.325 62.649 62.300 0.041 0.000 1.047 61 V CB 0.120 31.970 31.823 0.043 0.000 1.066 61 V HN 0.781 nan 8.190 nan 0.000 0.481 62 K N 3.746 124.169 120.400 0.038 0.000 2.361 62 K HA 0.149 4.469 4.320 0.000 0.000 0.194 62 K C 0.470 177.086 176.600 0.026 0.000 1.032 62 K CA 0.266 56.577 56.287 0.039 0.000 1.048 62 K CB 0.324 32.848 32.500 0.040 0.000 0.842 62 K HN 0.768 nan 8.250 nan 0.000 0.526 63 K N 0.100 120.504 120.400 0.007 0.000 2.532 63 K HA 0.379 4.699 4.320 0.000 0.000 0.265 63 K C -3.234 173.333 176.600 -0.056 0.000 0.948 63 K CA -2.248 54.032 56.287 -0.011 0.000 0.842 63 K CB 1.455 33.954 32.500 -0.001 0.000 1.392 63 K HN -0.367 nan 8.250 nan 0.000 0.436 64 P HA -0.118 nan 4.420 nan 0.000 0.261 64 P C -1.010 176.219 177.300 -0.117 0.000 1.165 64 P CA 0.412 63.340 63.100 -0.288 0.000 0.759 64 P CB 0.325 31.679 31.700 -0.576 0.000 0.772 65 M N 3.576 123.112 119.600 -0.107 0.000 2.326 65 M HA 0.325 4.805 4.480 0.000 0.000 0.306 65 M C -1.256 174.994 176.300 -0.083 0.000 1.054 65 M CA -1.057 54.199 55.300 -0.074 0.000 0.922 65 M CB 1.728 34.255 32.600 -0.122 0.000 1.632 65 M HN -0.110 nan 8.290 nan 0.000 0.436 66 V N 5.880 125.735 119.914 -0.098 0.000 2.555 66 V HA 0.199 4.319 4.120 0.000 0.000 0.286 66 V C 0.464 176.501 176.094 -0.095 0.000 1.044 66 V CA -0.203 62.004 62.300 -0.155 0.000 1.026 66 V CB 0.665 32.342 31.823 -0.244 0.000 0.981 66 V HN 0.819 nan 8.190 nan 0.000 0.480 67 L N 3.528 124.713 121.223 -0.064 0.000 2.567 67 L HA 0.809 5.149 4.340 0.000 0.000 0.238 67 L C 0.835 177.710 176.870 0.009 0.000 1.168 67 L CA 0.048 54.903 54.840 0.025 0.000 0.817 67 L CB 0.523 42.652 42.059 0.117 0.000 1.409 67 L HN 0.904 nan 8.230 nan 0.000 0.502 68 G N 0.256 109.111 108.800 0.091 0.000 3.190 68 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 68 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 68 G C -0.408 174.489 174.900 -0.006 0.000 1.033 68 G CA -0.046 45.052 45.100 -0.003 0.000 0.797 68 G HN 1.137 nan 8.290 nan 0.000 0.567 69 H N -0.221 118.799 119.070 -0.083 0.000 3.780 69 H HA 0.184 4.740 4.556 0.000 0.000 0.266 69 H C -0.099 175.206 175.328 -0.039 0.000 1.144 69 H CA 0.388 56.355 56.048 -0.135 0.000 1.176 69 H CB 0.473 30.170 29.762 -0.108 0.000 1.690 69 H HN 0.559 nan 8.280 nan 0.000 0.835 70 E N 1.809 121.809 120.200 -0.335 0.000 2.546 70 E HA 0.681 5.031 4.350 0.000 0.000 0.227 70 E C -0.722 175.845 176.600 -0.055 0.000 1.009 70 E CA -0.450 55.873 56.400 -0.129 0.000 0.813 70 E CB 1.665 31.256 29.700 -0.181 0.000 1.269 70 E HN 0.467 nan 8.360 nan 0.000 0.432 71 A N 1.645 124.467 122.820 0.002 0.000 2.564 71 A HA 0.853 5.173 4.320 0.000 0.000 0.288 71 A C -0.723 176.922 177.584 0.101 0.000 1.164 71 A CA -0.694 51.354 52.037 0.017 0.000 0.712 71 A CB 1.809 20.766 19.000 -0.072 0.000 1.303 71 A HN 0.403 nan 8.150 nan 0.000 0.418 72 S N -1.384 114.394 115.700 0.130 0.000 2.607 72 S HA 0.950 5.420 4.470 0.000 0.000 0.273 72 S C -0.197 174.538 174.600 0.224 0.000 1.148 72 S CA -0.048 58.284 58.200 0.219 0.000 0.833 72 S CB 1.439 64.819 63.200 0.300 0.000 1.130 72 S HN 2.473 nan 8.310 nan 0.000 0.470 73 G N -0.045 108.927 108.800 0.286 0.000 2.561 73 G HA2 0.614 4.574 3.960 0.000 0.000 0.310 73 G HA3 0.614 4.574 3.960 0.000 0.000 0.310 73 G C -1.619 173.470 174.900 0.315 0.000 1.292 73 G CA -0.571 44.655 45.100 0.211 0.000 0.811 73 G HN 0.872 nan 8.290 nan 0.000 0.482 74 T N 0.446 115.118 114.554 0.195 0.000 2.807 74 T HA 0.515 4.865 4.350 0.000 0.000 0.279 74 T C 0.004 174.784 174.700 0.134 0.000 0.993 74 T CA -0.320 61.900 62.100 0.200 0.000 0.970 74 T CB 1.815 70.795 68.868 0.186 0.000 0.950 74 T HN 0.494 nan 8.240 nan 0.000 0.441 75 V N 3.554 123.532 119.914 0.107 0.000 2.485 75 V HA 0.070 4.190 4.120 0.000 0.000 0.287 75 V C 1.428 177.573 176.094 0.085 0.000 1.022 75 V CA 0.340 62.686 62.300 0.077 0.000 1.067 75 V CB 0.633 32.473 31.823 0.028 0.000 0.967 75 V HN 0.951 nan 8.190 nan 0.000 0.479 76 E N 4.559 124.823 120.200 0.107 0.000 2.127 76 E HA 0.123 4.473 4.350 0.000 0.000 0.191 76 E C 0.765 177.403 176.600 0.063 0.000 0.964 76 E CA 0.760 57.232 56.400 0.120 0.000 0.832 76 E CB 0.373 30.204 29.700 0.218 0.000 0.790 76 E HN 0.664 nan 8.360 nan 0.000 0.465 77 K N -0.209 120.217 120.400 0.043 0.000 2.527 77 K HA 0.420 4.740 4.320 0.000 0.000 0.260 77 K C -1.598 174.999 176.600 -0.006 0.000 0.937 77 K CA -0.788 55.505 56.287 0.009 0.000 0.826 77 K CB 2.057 34.554 32.500 -0.004 0.000 1.359 77 K HN -0.015 nan 8.250 nan 0.000 0.434 78 V N -0.194 119.708 119.914 -0.019 0.000 2.769 78 V HA 0.803 4.923 4.120 0.000 0.000 0.312 78 V C 0.294 176.369 176.094 -0.032 0.000 1.061 78 V CA -0.551 61.729 62.300 -0.033 0.000 0.931 78 V CB 1.413 33.209 31.823 -0.045 0.000 1.010 78 V HN 0.828 nan 8.190 nan 0.000 0.433 79 G N 1.964 110.742 108.800 -0.036 0.000 2.636 79 G HA2 0.348 4.308 3.960 0.000 0.000 0.246 79 G HA3 0.348 4.308 3.960 0.000 0.000 0.246 79 G C 1.053 175.937 174.900 -0.026 0.000 1.216 79 G CA 0.166 45.245 45.100 -0.034 0.000 0.854 79 G HN 1.647 nan 8.290 nan 0.000 0.572 80 S N -0.280 115.406 115.700 -0.024 0.000 2.440 80 S HA -0.123 4.347 4.470 0.000 0.000 0.238 80 S C 1.887 176.478 174.600 -0.014 0.000 1.010 80 S CA 1.551 59.740 58.200 -0.018 0.000 0.972 80 S CB -0.025 63.164 63.200 -0.018 0.000 0.774 80 S HN 0.343 nan 8.310 nan 0.000 0.501 81 S N 0.311 116.003 115.700 -0.014 0.000 2.524 81 S HA 0.316 4.786 4.470 0.000 0.000 0.215 81 S C 0.300 174.904 174.600 0.007 0.000 0.986 81 S CA -0.347 57.849 58.200 -0.007 0.000 0.911 81 S CB 0.300 63.494 63.200 -0.011 0.000 0.805 81 S HN 0.353 nan 8.310 nan 0.000 0.501 82 V N 3.160 123.076 119.914 0.005 0.000 2.521 82 V HA 0.140 4.260 4.120 0.000 0.000 0.286 82 V C 0.767 176.878 176.094 0.029 0.000 1.034 82 V CA 0.598 62.912 62.300 0.024 0.000 1.045 82 V CB 0.894 32.700 31.823 -0.028 0.000 0.974 82 V HN 0.351 nan 8.190 nan 0.000 0.480 83 K N 2.397 122.856 120.400 0.098 0.000 2.436 83 K HA 0.110 4.430 4.320 0.000 0.000 0.198 83 K C 1.503 178.159 176.600 0.095 0.000 1.174 83 K CA 0.002 56.333 56.287 0.073 0.000 0.951 83 K CB 0.239 32.776 32.500 0.060 0.000 1.040 83 K HN 0.899 nan 8.250 nan 0.000 0.536 84 H N 0.565 119.610 119.070 -0.041 0.000 2.539 84 H HA 0.258 4.814 4.556 0.000 0.000 0.267 84 H C 0.229 175.537 175.328 -0.033 0.000 0.982 84 H CA 0.021 56.046 56.048 -0.039 0.000 1.146 84 H CB 0.009 29.737 29.762 -0.057 0.000 1.382 84 H HN -0.001 nan 8.280 nan 0.000 0.577 85 L N 1.387 122.380 121.223 -0.383 0.000 2.371 85 L HA 0.468 4.808 4.340 0.000 0.000 0.262 85 L C -0.541 176.242 176.870 -0.145 0.000 1.006 85 L CA -1.102 53.558 54.840 -0.301 0.000 0.818 85 L CB 2.613 44.415 42.059 -0.428 0.000 1.354 85 L HN 0.132 nan 8.230 nan 0.000 0.415 86 K N 0.559 120.907 120.400 -0.085 0.000 2.509 86 K HA 0.678 4.998 4.320 0.000 0.000 0.266 86 K C -3.030 173.559 176.600 -0.019 0.000 0.987 86 K CA -2.093 54.168 56.287 -0.043 0.000 0.868 86 K CB 1.797 34.282 32.500 -0.026 0.000 1.421 86 K HN 0.052 nan 8.250 nan 0.000 0.444 87 P HA -0.005 nan 4.420 nan 0.000 0.265 87 P C 0.528 177.844 177.300 0.027 0.000 1.187 87 P CA 1.628 64.739 63.100 0.018 0.000 0.766 87 P CB 0.564 32.275 31.700 0.019 0.000 0.820 88 G N 1.836 110.665 108.800 0.048 0.000 2.258 88 G HA2 -0.191 3.769 3.960 0.000 0.000 0.233 88 G HA3 -0.191 3.769 3.960 0.000 0.000 0.233 88 G C -0.073 174.861 174.900 0.057 0.000 1.006 88 G CA -0.321 44.813 45.100 0.057 0.000 0.620 88 G HN 0.514 nan 8.290 nan 0.000 0.511 89 D N 1.524 121.946 120.400 0.036 0.000 2.458 89 D HA 0.366 5.006 4.640 0.000 0.000 0.243 89 D C 1.009 177.343 176.300 0.056 0.000 1.146 89 D CA 0.223 54.237 54.000 0.024 0.000 0.877 89 D CB 0.469 41.265 40.800 -0.007 0.000 1.176 89 D HN 0.425 nan 8.370 nan 0.000 0.461 90 R N 1.119 121.634 120.500 0.025 0.000 2.265 90 R HA 0.421 4.761 4.340 0.000 0.000 0.314 90 R C -0.106 176.205 176.300 0.020 0.000 1.053 90 R CA -0.625 55.486 56.100 0.019 0.000 0.931 90 R CB 0.927 31.063 30.300 -0.272 0.000 1.024 90 R HN 0.255 nan 8.270 nan 0.000 0.457 91 V N -0.875 119.107 119.914 0.112 0.000 2.962 91 V HA 0.880 5.000 4.120 0.000 0.000 0.313 91 V C -0.481 175.727 176.094 0.190 0.000 1.099 91 V CA -1.267 61.111 62.300 0.130 0.000 0.971 91 V CB 2.018 33.910 31.823 0.115 0.000 1.028 91 V HN 0.792 nan 8.190 nan 0.000 0.430 92 A N 3.671 126.646 122.820 0.258 0.000 2.301 92 A HA 0.881 5.201 4.320 0.000 0.000 0.312 92 A C -0.440 177.371 177.584 0.378 0.000 1.182 92 A CA -0.672 51.574 52.037 0.348 0.000 0.826 92 A CB 0.467 19.728 19.000 0.434 0.000 1.134 92 A HN 0.910 nan 8.150 nan 0.000 0.501 93 I N 1.743 122.478 120.570 0.275 0.000 2.330 93 I HA 0.224 4.394 4.170 0.000 0.000 0.289 93 I C 0.341 176.408 176.117 -0.084 0.000 1.001 93 I CA -0.124 61.212 61.300 0.060 0.000 1.193 93 I CB 1.556 39.501 38.000 -0.091 0.000 1.345 93 I HN 0.802 nan 8.210 nan 0.000 0.461 94 E N 9.387 129.364 120.200 -0.373 0.000 2.105 94 E HA 0.220 4.570 4.350 0.000 0.000 0.285 94 E C -1.649 174.814 176.600 -0.229 0.000 1.055 94 E CA -1.793 54.071 56.400 -0.893 0.000 0.843 94 E CB 1.105 30.181 29.700 -1.040 0.000 1.067 94 E HN 0.346 nan 8.360 nan 0.000 0.398 95 P HA -0.090 nan 4.420 nan 0.000 0.219 95 P C 0.446 177.560 177.300 -0.310 0.000 1.146 95 P CA 0.637 63.524 63.100 -0.355 0.000 0.808 95 P CB 0.163 31.411 31.700 -0.754 0.000 0.779 96 G N 0.284 109.022 108.800 -0.102 0.000 2.350 96 G HA2 0.487 4.447 3.960 0.000 0.000 0.306 96 G HA3 0.487 4.447 3.960 0.000 0.000 0.306 96 G C -0.635 174.114 174.900 -0.252 0.000 1.094 96 G CA -0.134 45.050 45.100 0.140 0.000 0.953 96 G HN 0.327 nan 8.290 nan 0.000 0.420 97 A N 5.158 127.832 122.820 -0.244 0.000 2.311 97 A HA 0.805 5.125 4.320 0.000 0.000 0.306 97 A C -2.651 174.753 177.584 -0.299 0.000 1.189 97 A CA -1.584 50.009 52.037 -0.740 0.000 0.791 97 A CB 1.767 20.373 19.000 -0.657 0.000 1.172 97 A HN 0.467 nan 8.150 nan 0.000 0.481 98 P HA 0.162 nan 4.420 nan 0.000 0.268 98 P C 0.527 177.819 177.300 -0.013 0.000 1.204 98 P CA -0.016 63.064 63.100 -0.033 0.000 0.768 98 P CB 0.650 32.374 31.700 0.040 0.000 0.842 99 R N 1.707 122.232 120.500 0.042 0.000 2.173 99 R HA 0.034 4.374 4.340 0.000 0.000 0.208 99 R C 0.649 176.970 176.300 0.036 0.000 1.035 99 R CA 0.846 56.964 56.100 0.029 0.000 1.004 99 R CB 0.276 30.611 30.300 0.058 0.000 0.917 99 R HN 0.655 nan 8.270 nan 0.000 0.462 100 E N -0.211 120.027 120.200 0.064 0.000 2.356 100 E HA 0.149 4.499 4.350 0.000 0.000 0.275 100 E C -1.264 175.389 176.600 0.088 0.000 0.904 100 E CA -0.882 55.558 56.400 0.066 0.000 0.757 100 E CB 0.964 30.704 29.700 0.067 0.000 1.232 100 E HN -0.260 nan 8.360 nan 0.000 0.442 101 N N 2.533 121.278 118.700 0.074 0.000 3.050 101 N HA 0.036 4.776 4.740 0.000 0.000 0.289 101 N C -1.129 174.431 175.510 0.083 0.000 1.209 101 N CA -0.115 52.986 53.050 0.085 0.000 1.154 101 N CB -0.209 38.315 38.487 0.061 0.000 1.444 101 N HN 0.543 nan 8.380 nan 0.000 0.529 102 D N -0.547 119.921 120.400 0.114 0.000 2.447 102 D HA 0.012 4.652 4.640 0.000 0.000 0.265 102 D C 1.242 177.569 176.300 0.045 0.000 1.250 102 D CA -0.330 53.724 54.000 0.090 0.000 1.046 102 D CB 0.274 41.166 40.800 0.154 0.000 1.095 102 D HN 0.466 nan 8.370 nan 0.000 0.555 103 E N -0.626 119.524 120.200 -0.082 0.000 2.118 103 E HA -0.239 4.111 4.350 0.000 0.000 0.195 103 E C 1.867 178.359 176.600 -0.180 0.000 0.992 103 E CA 1.069 57.351 56.400 -0.197 0.000 0.804 103 E CB -0.683 28.787 29.700 -0.384 0.000 0.741 103 E HN 0.484 nan 8.360 nan 0.000 0.458 104 F N 1.262 121.263 119.950 0.085 0.000 2.134 104 F HA -0.151 4.376 4.527 0.000 0.000 0.299 104 F C 2.614 178.500 175.800 0.143 0.000 1.097 104 F CA 0.849 58.911 58.000 0.102 0.000 1.264 104 F CB -0.455 38.608 39.000 0.104 0.000 1.001 104 F HN 0.168 nan 8.300 nan 0.000 0.479 105 C N 0.405 119.902 119.300 0.329 0.000 2.453 105 C HA -0.140 4.320 4.460 0.000 0.000 0.277 105 C C 2.629 177.753 174.990 0.223 0.000 1.262 105 C CA 0.825 60.031 59.018 0.313 0.000 1.718 105 C CB -0.901 26.994 27.740 0.258 0.000 2.031 105 C HN 0.404 nan 8.230 nan 0.000 0.480 106 K N 0.538 121.022 120.400 0.141 0.000 2.097 106 K HA -0.086 4.234 4.320 0.000 0.000 0.206 106 K C 1.684 178.341 176.600 0.094 0.000 1.049 106 K CA 1.348 57.692 56.287 0.095 0.000 0.933 106 K CB -0.219 32.309 32.500 0.048 0.000 0.717 106 K HN 0.543 nan 8.250 nan 0.000 0.442 107 M N -0.396 119.259 119.600 0.093 0.000 2.618 107 M HA 0.064 4.544 4.480 0.000 0.000 0.240 107 M C 0.711 177.087 176.300 0.126 0.000 1.123 107 M CA 0.610 55.962 55.300 0.087 0.000 1.060 107 M CB 0.599 33.232 32.600 0.055 0.000 1.535 107 M HN 0.450 nan 8.290 nan 0.000 0.507 108 G N 1.608 110.511 108.800 0.172 0.000 2.141 108 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 108 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 108 G C 0.181 175.181 174.900 0.166 0.000 0.982 108 G CA -0.303 44.911 45.100 0.190 0.000 0.662 108 G HN 0.512 nan 8.290 nan 0.000 0.527 109 R N 0.049 120.660 120.500 0.185 0.000 2.886 109 R HA 0.323 4.663 4.340 0.000 0.000 0.306 109 R C 1.462 177.844 176.300 0.136 0.000 1.300 109 R CA -0.202 55.962 56.100 0.108 0.000 1.441 109 R CB -0.236 30.173 30.300 0.181 0.000 1.328 109 R HN 0.544 nan 8.270 nan 0.000 0.629 110 Y N 0.188 120.626 120.300 0.230 0.000 2.384 110 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 110 Y C 1.778 177.770 175.900 0.153 0.000 1.152 110 Y CA 1.065 59.294 58.100 0.215 0.000 1.258 110 Y CB -0.543 38.059 38.460 0.236 0.000 0.979 110 Y HN 0.185 nan 8.280 nan 0.000 0.549 111 N N 1.668 120.302 118.700 -0.109 0.000 2.364 111 N HA -0.167 4.573 4.740 0.000 0.000 0.183 111 N C 1.147 176.719 175.510 0.105 0.000 1.022 111 N CA 1.515 54.555 53.050 -0.015 0.000 0.883 111 N CB -0.729 37.626 38.487 -0.219 0.000 0.965 111 N HN 0.564 nan 8.380 nan 0.000 0.438 112 L N 0.153 121.379 121.223 0.005 0.000 2.592 112 L HA 0.156 4.496 4.340 0.000 0.000 0.227 112 L C 0.922 177.521 176.870 -0.453 0.000 1.127 112 L CA -0.278 54.416 54.840 -0.242 0.000 0.884 112 L CB -0.105 41.699 42.059 -0.426 0.000 1.065 112 L HN 0.009 nan 8.230 nan 0.000 0.457 113 S N 1.092 116.751 115.700 -0.068 0.000 2.509 113 S HA 0.079 4.549 4.470 0.000 0.000 0.287 113 S C -1.249 173.360 174.600 0.015 0.000 1.248 113 S CA -1.136 57.108 58.200 0.073 0.000 1.089 113 S CB 0.808 64.145 63.200 0.228 0.000 0.900 113 S HN 0.001 nan 8.310 nan 0.000 0.496 114 P HA -0.096 nan 4.420 nan 0.000 0.216 114 P C 0.975 178.315 177.300 0.066 0.000 1.150 114 P CA 1.092 64.195 63.100 0.005 0.000 0.843 114 P CB 0.026 31.749 31.700 0.038 0.000 0.787 115 S N -1.890 113.869 115.700 0.098 0.000 2.622 115 S HA 0.143 4.613 4.470 0.000 0.000 0.236 115 S C 0.529 175.202 174.600 0.122 0.000 0.956 115 S CA -0.646 57.617 58.200 0.104 0.000 0.971 115 S CB -1.245 62.014 63.200 0.098 0.000 0.782 115 S HN 0.046 nan 8.310 nan 0.000 0.468 116 I N 2.232 122.880 120.570 0.130 0.000 2.752 116 I HA 0.252 4.422 4.170 0.000 0.000 0.287 116 I C -0.019 176.205 176.117 0.177 0.000 1.188 116 I CA -0.690 60.700 61.300 0.150 0.000 1.427 116 I CB 0.478 38.577 38.000 0.165 0.000 1.365 116 I HN 0.395 nan 8.210 nan 0.000 0.585 117 F N 8.309 128.278 119.950 0.033 0.000 2.396 117 F HA 0.440 4.967 4.527 -0.000 0.000 0.343 117 F C -1.313 174.553 175.800 0.110 0.000 1.104 117 F CA -0.370 57.656 58.000 0.043 0.000 1.161 117 F CB 0.821 39.805 39.000 -0.027 0.000 1.146 117 F HN 0.344 nan 8.300 nan 0.000 0.522 118 F N 6.326 125.769 119.950 -0.845 0.000 2.653 118 F HA 0.364 4.891 4.527 0.000 0.000 0.327 118 F C -0.714 174.655 175.800 -0.718 0.000 1.195 118 F CA -1.078 56.568 58.000 -0.589 0.000 0.993 118 F CB 0.514 39.301 39.000 -0.354 0.000 1.259 118 F HN 0.586 nan 8.300 nan 0.000 0.478 119 C N 5.185 123.973 119.300 -0.852 0.000 2.437 119 C HA 0.367 4.827 4.460 0.000 0.000 0.399 119 C C 1.342 176.200 174.990 -0.221 0.000 1.478 119 C CA 0.975 59.725 59.018 -0.446 0.000 1.538 119 C CB -0.947 26.606 27.740 -0.311 0.000 2.506 119 C HN 1.367 nan 8.230 nan 0.000 0.603 120 A N 3.077 125.802 122.820 -0.159 0.000 2.899 120 A HA -0.176 4.144 4.320 0.000 0.000 0.257 120 A C 0.413 177.874 177.584 -0.205 0.000 1.335 120 A CA 1.417 53.389 52.037 -0.108 0.000 0.924 120 A CB -2.158 16.887 19.000 0.075 0.000 1.105 120 A HN 0.910 nan 8.150 nan 0.000 0.765 121 T N 2.797 117.212 114.554 -0.231 0.000 2.842 121 T HA 0.542 4.892 4.350 0.000 0.000 0.308 121 T C -2.483 172.017 174.700 -0.333 0.000 1.041 121 T CA -0.818 61.075 62.100 -0.346 0.000 0.964 121 T CB 1.972 70.600 68.868 -0.399 0.000 0.972 121 T HN 0.347 nan 8.240 nan 0.000 0.460 122 P HA 0.023 nan 4.420 nan 0.000 0.263 122 P C -2.160 175.114 177.300 -0.042 0.000 1.168 122 P CA -0.716 62.282 63.100 -0.171 0.000 0.759 122 P CB 0.337 31.962 31.700 -0.126 0.000 0.782 123 P HA 0.133 nan 4.420 nan 0.000 0.258 123 P C -0.566 176.721 177.300 -0.022 0.000 1.416 123 P CA 0.133 63.223 63.100 -0.017 0.000 0.927 123 P CB 0.393 32.110 31.700 0.028 0.000 1.444 124 D N 1.210 121.552 120.400 -0.096 0.000 2.295 124 D HA 0.136 4.776 4.640 0.000 0.000 0.248 124 D C 0.174 176.415 176.300 -0.099 0.000 1.154 124 D CA 0.169 54.096 54.000 -0.122 0.000 0.857 124 D CB 0.861 41.325 40.800 -0.560 0.000 1.117 124 D HN 0.009 nan 8.370 nan 0.000 0.468 125 D N 1.028 121.474 120.400 0.078 0.000 2.414 125 D HA 0.235 4.875 4.640 0.000 0.000 0.242 125 D C 0.978 177.331 176.300 0.088 0.000 1.129 125 D CA 0.083 54.128 54.000 0.074 0.000 0.885 125 D CB 1.182 42.068 40.800 0.143 0.000 1.198 125 D HN 0.344 nan 8.370 nan 0.000 0.437 126 G N 0.611 109.394 108.800 -0.029 0.000 2.508 126 G HA2 0.122 4.082 3.960 0.000 0.000 0.278 126 G HA3 0.122 4.082 3.960 0.000 0.000 0.278 126 G C 0.492 175.249 174.900 -0.239 0.000 1.389 126 G CA -0.610 44.426 45.100 -0.108 0.000 1.050 126 G HN 0.679 nan 8.290 nan 0.000 0.522 127 N N -1.024 117.426 118.700 -0.417 0.000 2.338 127 N HA 0.113 4.853 4.740 0.000 0.000 0.251 127 N C -0.061 175.280 175.510 -0.282 0.000 1.199 127 N CA -0.315 52.392 53.050 -0.571 0.000 0.879 127 N CB 0.549 38.382 38.487 -1.089 0.000 1.159 127 N HN 0.165 nan 8.380 nan 0.000 0.514 128 L N 2.511 123.622 121.223 -0.187 0.000 2.399 128 L HA 0.285 4.625 4.340 0.000 0.000 0.257 128 L C -0.297 176.490 176.870 -0.137 0.000 1.236 128 L CA -0.363 54.398 54.840 -0.132 0.000 1.144 128 L CB -0.490 41.520 42.059 -0.082 0.000 1.379 128 L HN 0.547 nan 8.230 nan 0.000 0.414 129 C N -0.311 118.911 119.300 -0.131 0.000 3.266 129 C HA 0.462 4.922 4.460 0.000 0.000 0.369 129 C C 1.301 176.214 174.990 -0.128 0.000 1.580 129 C CA -1.013 57.940 59.018 -0.109 0.000 1.165 129 C CB 1.752 29.439 27.740 -0.088 0.000 1.835 129 C HN 0.503 nan 8.230 nan 0.000 0.433 130 R N 0.124 120.550 120.500 -0.124 0.000 2.057 130 R HA 0.297 4.637 4.340 0.000 0.000 0.224 130 R C -0.385 175.538 176.300 -0.628 0.000 1.136 130 R CA 1.249 57.137 56.100 -0.353 0.000 0.968 130 R CB -0.510 29.642 30.300 -0.247 0.000 0.863 130 R HN 0.718 nan 8.270 nan 0.000 0.433 131 F N -0.368 119.615 119.950 0.055 0.000 2.507 131 F HA 0.366 4.893 4.527 0.000 0.000 0.325 131 F C -0.542 175.347 175.800 0.149 0.000 1.116 131 F CA -1.263 56.786 58.000 0.082 0.000 0.930 131 F CB 1.619 40.651 39.000 0.053 0.000 1.146 131 F HN -0.132 nan 8.300 nan 0.000 0.447 132 Y N 3.581 123.969 120.300 0.145 0.000 2.470 132 Y HA 0.484 5.034 4.550 0.000 0.000 0.341 132 Y C -1.230 174.729 175.900 0.099 0.000 1.021 132 Y CA -1.446 56.711 58.100 0.094 0.000 1.025 132 Y CB 1.602 40.083 38.460 0.035 0.000 1.266 132 Y HN 0.642 nan 8.280 nan 0.000 0.448 133 K N 3.639 123.685 120.400 -0.591 0.000 2.156 133 K HA 0.683 5.003 4.320 0.000 0.000 0.254 133 K C -1.768 174.415 176.600 -0.696 0.000 0.950 133 K CA -0.742 55.279 56.287 -0.444 0.000 0.849 133 K CB 2.306 34.652 32.500 -0.257 0.000 1.100 133 K HN 0.832 nan 8.250 nan 0.000 0.434 134 H N -0.142 118.666 119.070 -0.436 0.000 3.037 134 H HA 0.201 4.757 4.556 0.000 0.000 0.355 134 H C -1.411 173.814 175.328 -0.172 0.000 1.263 134 H CA -0.740 55.117 56.048 -0.318 0.000 1.129 134 H CB 1.700 31.437 29.762 -0.042 0.000 1.861 134 H HN 0.800 nan 8.280 nan 0.000 0.546 135 N N 1.803 120.201 118.700 -0.503 0.000 2.411 135 N HA -0.017 4.723 4.740 0.000 0.000 0.261 135 N C 0.812 176.295 175.510 -0.046 0.000 1.248 135 N CA 0.786 53.690 53.050 -0.244 0.000 0.885 135 N CB 1.067 39.419 38.487 -0.225 0.000 1.062 135 N HN 0.726 nan 8.380 nan 0.000 0.471 136 A N 4.423 127.232 122.820 -0.017 0.000 1.978 136 A HA -0.132 4.188 4.320 0.000 0.000 0.220 136 A C 2.101 179.720 177.584 0.059 0.000 1.170 136 A CA 1.837 53.893 52.037 0.032 0.000 0.636 136 A CB -0.607 18.433 19.000 0.067 0.000 0.810 136 A HN 0.821 nan 8.150 nan 0.000 0.448 137 A N -1.743 121.039 122.820 -0.064 0.000 2.067 137 A HA 0.123 4.443 4.320 0.000 0.000 0.219 137 A C 1.232 178.359 177.584 -0.762 0.000 1.158 137 A CA 0.896 52.705 52.037 -0.381 0.000 0.661 137 A CB -0.530 18.220 19.000 -0.416 0.000 0.801 137 A HN 0.471 nan 8.150 nan 0.000 0.452 138 F N -1.150 118.636 119.950 -0.273 0.000 2.750 138 F HA 0.269 4.796 4.527 0.000 0.000 0.297 138 F C 0.062 175.738 175.800 -0.205 0.000 1.138 138 F CA -0.558 57.280 58.000 -0.270 0.000 1.346 138 F CB 0.381 39.346 39.000 -0.058 0.000 0.965 138 F HN -0.005 nan 8.300 nan 0.000 0.514 139 C N 0.397 119.540 119.300 -0.261 0.000 2.340 139 C HA 0.537 4.997 4.460 0.000 0.000 0.323 139 C C -0.667 174.173 174.990 -0.250 0.000 1.260 139 C CA -1.019 57.956 59.018 -0.072 0.000 1.464 139 C CB -0.509 27.245 27.740 0.023 0.000 2.156 139 C HN 0.248 nan 8.230 nan 0.000 0.476 140 Y N 2.652 123.021 120.300 0.114 0.000 2.335 140 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 140 Y C 0.760 176.720 175.900 0.100 0.000 0.977 140 Y CA -0.934 57.245 58.100 0.131 0.000 1.114 140 Y CB 0.981 39.563 38.460 0.203 0.000 1.182 140 Y HN 0.557 nan 8.280 nan 0.000 0.463 141 K N 3.635 124.143 120.400 0.180 0.000 2.451 141 K HA 0.264 4.584 4.320 0.000 0.000 0.280 141 K C -0.953 175.696 176.600 0.083 0.000 1.020 141 K CA -0.073 56.270 56.287 0.093 0.000 1.008 141 K CB 0.651 33.181 32.500 0.050 0.000 0.917 141 K HN 0.674 nan 8.250 nan 0.000 0.478 142 L N 4.226 125.458 121.223 0.014 0.000 2.312 142 L HA 0.319 4.659 4.340 0.000 0.000 0.281 142 L C -2.083 174.747 176.870 -0.068 0.000 1.070 142 L CA -2.533 52.283 54.840 -0.040 0.000 0.805 142 L CB 1.248 43.227 42.059 -0.134 0.000 1.174 142 L HN 0.496 nan 8.230 nan 0.000 0.434 143 P HA 0.050 nan 4.420 nan 0.000 0.272 143 P C -0.188 177.058 177.300 -0.090 0.000 1.230 143 P CA -0.311 62.756 63.100 -0.056 0.000 0.788 143 P CB 0.655 32.330 31.700 -0.042 0.000 0.949 144 D N 0.556 120.911 120.400 -0.075 0.000 2.218 144 D HA -0.138 4.502 4.640 0.000 0.000 0.204 144 D C 1.124 177.370 176.300 -0.090 0.000 0.976 144 D CA 1.245 55.193 54.000 -0.088 0.000 0.853 144 D CB -0.518 40.248 40.800 -0.057 0.000 0.939 144 D HN 0.462 nan 8.370 nan 0.000 0.481 145 N N 0.439 119.096 118.700 -0.072 0.000 2.362 145 N HA -0.034 4.706 4.740 0.000 0.000 0.204 145 N C -0.566 174.898 175.510 -0.076 0.000 1.166 145 N CA 0.014 53.025 53.050 -0.064 0.000 0.831 145 N CB 0.330 38.789 38.487 -0.046 0.000 1.008 145 N HN -0.093 nan 8.380 nan 0.000 0.472 146 V N 1.212 121.063 119.914 -0.106 0.000 2.487 146 V HA 0.303 4.423 4.120 0.000 0.000 0.298 146 V C 0.495 176.484 176.094 -0.174 0.000 1.028 146 V CA -0.856 61.375 62.300 -0.115 0.000 0.860 146 V CB 1.448 33.207 31.823 -0.107 0.000 0.991 146 V HN 0.382 nan 8.190 nan 0.000 0.427 147 T N 0.969 115.441 114.554 -0.137 0.000 2.788 147 T HA 0.346 4.696 4.350 0.000 0.000 0.287 147 T C 0.993 175.590 174.700 -0.173 0.000 1.007 147 T CA 0.055 62.063 62.100 -0.153 0.000 1.005 147 T CB 0.533 69.378 68.868 -0.038 0.000 1.012 147 T HN 0.277 nan 8.240 nan 0.000 0.530 148 F N 0.373 120.234 119.950 -0.148 0.000 2.134 148 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 148 F C 2.797 178.566 175.800 -0.052 0.000 1.097 148 F CA 1.500 59.395 58.000 -0.175 0.000 1.264 148 F CB -0.310 38.392 39.000 -0.498 0.000 1.001 148 F HN 0.700 nan 8.300 nan 0.000 0.479 149 E N -0.035 120.269 120.200 0.173 0.000 2.150 149 E HA -0.204 4.146 4.350 0.000 0.000 0.193 149 E C 2.009 178.638 176.600 0.049 0.000 0.985 149 E CA 1.163 57.631 56.400 0.114 0.000 0.814 149 E CB -0.216 29.541 29.700 0.095 0.000 0.752 149 E HN 0.540 nan 8.360 nan 0.000 0.466 150 E N 0.098 120.305 120.200 0.012 0.000 2.072 150 E HA -0.131 4.219 4.350 0.000 0.000 0.191 150 E C 2.217 178.793 176.600 -0.040 0.000 0.985 150 E CA 0.835 57.217 56.400 -0.030 0.000 0.801 150 E CB -0.169 29.499 29.700 -0.054 0.000 0.750 150 E HN 0.297 nan 8.360 nan 0.000 0.452 151 G N 1.111 109.901 108.800 -0.016 0.000 2.442 151 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 151 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 151 G C 1.645 176.577 174.900 0.054 0.000 1.141 151 G CA 0.882 45.990 45.100 0.015 0.000 0.763 151 G HN 0.343 nan 8.290 nan 0.000 0.554 152 A N 0.326 123.189 122.820 0.072 0.000 1.968 152 A HA 0.239 4.559 4.320 0.000 0.000 0.217 152 A C 2.285 179.877 177.584 0.013 0.000 1.169 152 A CA 0.767 52.845 52.037 0.068 0.000 0.638 152 A CB -0.265 18.778 19.000 0.072 0.000 0.812 152 A HN 0.341 nan 8.150 nan 0.000 0.446 153 L N -0.224 120.987 121.223 -0.019 0.000 2.551 153 L HA -0.019 4.321 4.340 0.000 0.000 0.228 153 L C 1.936 178.723 176.870 -0.139 0.000 1.153 153 L CA 0.238 55.046 54.840 -0.053 0.000 0.851 153 L CB -0.343 41.691 42.059 -0.043 0.000 0.959 153 L HN 0.385 nan 8.230 nan 0.000 0.451 154 I N -0.482 119.956 120.570 -0.220 0.000 2.454 154 I HA -0.237 3.933 4.170 0.000 0.000 0.254 154 I C 2.659 178.371 176.117 -0.675 0.000 1.156 154 I CA 0.879 61.873 61.300 -0.511 0.000 1.433 154 I CB -0.221 37.334 38.000 -0.742 0.000 1.082 154 I HN 0.343 nan 8.210 nan 0.000 0.432 155 E N 1.837 121.856 120.200 -0.301 0.000 2.017 155 E HA -0.186 4.164 4.350 0.000 0.000 0.193 155 E C -0.508 176.074 176.600 -0.030 0.000 0.997 155 E CA 1.768 58.120 56.400 -0.080 0.000 0.804 155 E CB -1.134 28.716 29.700 0.250 0.000 0.757 155 E HN 0.292 nan 8.360 nan 0.000 0.448 156 P HA -0.125 nan 4.420 nan 0.000 0.217 156 P C 1.942 179.240 177.300 -0.004 0.000 1.151 156 P CA 0.796 63.935 63.100 0.066 0.000 0.828 156 P CB -0.156 31.579 31.700 0.057 0.000 0.788 157 L N 0.490 121.648 121.223 -0.109 0.000 2.079 157 L HA -0.103 4.237 4.340 0.000 0.000 0.210 157 L C 2.325 179.108 176.870 -0.144 0.000 1.081 157 L CA 1.948 56.710 54.840 -0.131 0.000 0.752 157 L CB -1.421 40.521 42.059 -0.195 0.000 0.896 157 L HN -0.152 nan 8.230 nan 0.000 0.433 158 S N -1.315 114.216 115.700 -0.282 0.000 2.419 158 S HA -0.130 4.340 4.470 0.000 0.000 0.233 158 S C 1.923 176.600 174.600 0.129 0.000 1.016 158 S CA 1.221 59.269 58.200 -0.255 0.000 0.974 158 S CB -0.327 62.405 63.200 -0.780 0.000 0.786 158 S HN 0.367 nan 8.310 nan 0.000 0.492 159 V N 1.427 121.482 119.914 0.234 0.000 2.358 159 V HA -0.103 4.017 4.120 0.000 0.000 0.246 159 V C 2.595 178.800 176.094 0.185 0.000 1.047 159 V CA 1.871 64.354 62.300 0.306 0.000 1.035 159 V CB -1.374 30.592 31.823 0.239 0.000 0.658 159 V HN 0.570 nan 8.190 nan 0.000 0.452 160 G N -0.204 108.658 108.800 0.102 0.000 2.402 160 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 160 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 160 G C 1.584 176.521 174.900 0.062 0.000 1.162 160 G CA 0.833 45.971 45.100 0.063 0.000 0.777 160 G HN 0.467 nan 8.290 nan 0.000 0.539 161 I N -0.122 120.482 120.570 0.056 0.000 2.179 161 I HA -0.172 3.998 4.170 0.000 0.000 0.242 161 I C 2.531 178.720 176.117 0.121 0.000 1.088 161 I CA 1.489 62.822 61.300 0.056 0.000 1.357 161 I CB -0.336 37.674 38.000 0.016 0.000 1.051 161 I HN 0.187 nan 8.210 nan 0.000 0.409 162 H N 1.166 120.285 119.070 0.080 0.000 2.353 162 H HA -0.122 4.434 4.556 0.000 0.000 0.300 162 H C 2.148 177.518 175.328 0.070 0.000 1.090 162 H CA 1.748 57.855 56.048 0.099 0.000 1.327 162 H CB -0.091 29.769 29.762 0.163 0.000 1.383 162 H HN 0.296 nan 8.280 nan 0.000 0.508 163 A N -0.398 122.460 122.820 0.064 0.000 1.908 163 A HA -0.197 4.124 4.320 0.000 0.000 0.218 163 A C 2.768 180.334 177.584 -0.031 0.000 1.181 163 A CA 1.611 53.640 52.037 -0.014 0.000 0.627 163 A CB -1.227 17.798 19.000 0.042 0.000 0.818 163 A HN 0.636 nan 8.150 nan 0.000 0.445 164 C N -1.301 118.001 119.300 0.003 0.000 2.435 164 C HA 0.001 4.461 4.460 0.000 0.000 0.279 164 C C 2.863 177.851 174.990 -0.002 0.000 1.321 164 C CA 0.843 59.866 59.018 0.009 0.000 1.752 164 C CB -1.302 26.451 27.740 0.022 0.000 1.959 164 C HN 0.593 nan 8.230 nan 0.000 0.500 165 R N 0.513 121.001 120.500 -0.019 0.000 2.066 165 R HA -0.053 4.287 4.340 0.000 0.000 0.232 165 R C 2.499 178.765 176.300 -0.057 0.000 1.131 165 R CA 1.069 57.156 56.100 -0.022 0.000 0.955 165 R CB -0.269 30.029 30.300 -0.003 0.000 0.851 165 R HN 0.517 nan 8.270 nan 0.000 0.432 166 R N -0.287 120.127 120.500 -0.143 0.000 2.127 166 R HA -0.084 4.256 4.340 0.000 0.000 0.238 166 R C 2.115 178.378 176.300 -0.060 0.000 1.134 166 R CA 1.427 57.443 56.100 -0.141 0.000 0.975 166 R CB -0.370 29.787 30.300 -0.239 0.000 0.865 166 R HN 0.342 nan 8.270 nan 0.000 0.447 167 G N -0.636 108.141 108.800 -0.037 0.000 2.777 167 G HA2 0.092 4.052 3.960 0.000 0.000 0.211 167 G HA3 0.092 4.052 3.960 0.000 0.000 0.211 167 G C 0.910 175.830 174.900 0.033 0.000 1.149 167 G CA 0.473 45.570 45.100 -0.004 0.000 0.785 167 G HN 0.457 nan 8.290 nan 0.000 0.536 168 G N -0.618 108.206 108.800 0.039 0.000 2.147 168 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 168 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 168 G C 0.346 175.333 174.900 0.144 0.000 1.005 168 G CA 0.081 45.226 45.100 0.076 0.000 0.713 168 G HN 0.728 nan 8.290 nan 0.000 0.515 169 V N 0.468 120.462 119.914 0.133 0.000 2.617 169 V HA 0.485 4.605 4.120 0.000 0.000 0.304 169 V C 0.990 177.088 176.094 0.006 0.000 1.040 169 V CA 1.550 63.969 62.300 0.197 0.000 1.149 169 V CB 1.092 32.983 31.823 0.113 0.000 0.914 169 V HN 0.681 nan 8.190 nan 0.000 0.487 170 T N 3.981 118.388 114.554 -0.245 0.000 2.645 170 T HA 0.443 4.793 4.350 0.000 0.000 0.300 170 T C -0.929 173.559 174.700 -0.354 0.000 1.210 170 T CA -0.838 61.070 62.100 -0.321 0.000 1.034 170 T CB 0.996 69.671 68.868 -0.322 0.000 1.537 170 T HN 0.480 nan 8.240 nan 0.000 0.492 171 L N 2.367 123.452 121.223 -0.229 0.000 2.667 171 L HA 0.366 4.706 4.340 0.000 0.000 0.278 171 L C 1.538 178.331 176.870 -0.128 0.000 1.217 171 L CA 2.427 57.183 54.840 -0.139 0.000 0.935 171 L CB -0.276 41.728 42.059 -0.093 0.000 1.193 171 L HN 1.075 nan 8.230 nan 0.000 0.493 172 G N 2.182 110.955 108.800 -0.045 0.000 2.179 172 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 172 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 172 G C 0.532 175.493 174.900 0.103 0.000 0.977 172 G CA 0.445 45.554 45.100 0.016 0.000 0.641 172 G HN 0.822 nan 8.290 nan 0.000 0.533 173 H N 0.903 119.974 119.070 0.001 0.000 2.852 173 H HA 0.332 4.888 4.556 0.000 0.000 0.362 173 H C 0.151 175.481 175.328 0.003 0.000 1.122 173 H CA -0.033 56.016 56.048 0.002 0.000 1.419 173 H CB 0.526 30.289 29.762 0.001 0.000 1.401 173 H HN -0.049 nan 8.280 nan 0.000 0.609 174 K N 3.001 123.454 120.400 0.089 0.000 2.263 174 K HA 0.290 4.610 4.320 0.000 0.000 0.272 174 K C -1.022 175.579 176.600 0.002 0.000 1.033 174 K CA -0.544 55.763 56.287 0.033 0.000 0.884 174 K CB 1.741 34.247 32.500 0.009 0.000 1.107 174 K HN 0.224 nan 8.250 nan 0.000 0.460 175 V N 3.785 123.711 119.914 0.020 0.000 2.555 175 V HA 0.367 4.487 4.120 0.000 0.000 0.302 175 V C -0.579 175.518 176.094 0.006 0.000 1.038 175 V CA -1.177 61.128 62.300 0.008 0.000 0.887 175 V CB 1.876 33.719 31.823 0.033 0.000 0.991 175 V HN 0.553 nan 8.190 nan 0.000 0.434 176 L N 6.227 127.450 121.223 -0.000 0.000 2.296 176 L HA 0.720 5.060 4.340 0.000 0.000 0.286 176 L C -0.590 176.284 176.870 0.006 0.000 1.023 176 L CA 0.078 54.921 54.840 0.004 0.000 0.812 176 L CB 1.603 43.664 42.059 0.004 0.000 1.223 176 L HN 0.435 nan 8.230 nan 0.000 0.421 177 V N 4.971 124.891 119.914 0.009 0.000 2.378 177 V HA 0.311 4.431 4.120 0.000 0.000 0.288 177 V C -0.361 175.740 176.094 0.011 0.000 1.016 177 V CA -0.543 61.764 62.300 0.011 0.000 0.840 177 V CB 1.193 33.024 31.823 0.013 0.000 0.994 177 V HN 0.900 nan 8.190 nan 0.000 0.431 178 C N 4.510 123.816 119.300 0.010 0.000 2.303 178 C HA 0.803 5.263 4.460 0.000 0.000 0.341 178 C C 0.928 175.925 174.990 0.012 0.000 1.244 178 C CA -0.148 58.876 59.018 0.010 0.000 1.765 178 C CB -0.755 26.990 27.740 0.008 0.000 2.379 178 C HN 1.330 nan 8.230 nan 0.000 0.530 179 G N 2.535 111.341 108.800 0.011 0.000 3.069 179 G HA2 0.380 4.340 3.960 0.000 0.000 0.686 179 G HA3 0.380 4.340 3.960 0.000 0.000 0.686 179 G C -0.219 174.689 174.900 0.012 0.000 1.161 179 G CA -0.188 44.919 45.100 0.013 0.000 0.804 179 G HN 1.403 nan 8.290 nan 0.000 0.608 180 A N 1.452 124.278 122.820 0.009 0.000 2.630 180 A HA 0.776 5.096 4.320 0.000 0.000 0.290 180 A C 1.401 178.989 177.584 0.006 0.000 1.267 180 A CA 1.162 53.203 52.037 0.007 0.000 0.950 180 A CB -0.138 18.863 19.000 0.003 0.000 1.144 180 A HN 2.171 nan 8.150 nan 0.000 0.527 181 G N 0.288 109.095 108.800 0.012 0.000 2.588 181 G HA2 0.400 4.360 3.960 0.000 0.000 0.278 181 G HA3 0.400 4.360 3.960 0.000 0.000 0.278 181 G C -0.762 174.153 174.900 0.024 0.000 1.307 181 G CA -0.714 44.394 45.100 0.014 0.000 1.016 181 G HN 0.100 nan 8.290 nan 0.000 0.503 182 P HA -0.113 nan 4.420 nan 0.000 0.218 182 P C 1.759 179.087 177.300 0.046 0.000 1.148 182 P CA 0.868 63.994 63.100 0.042 0.000 0.822 182 P CB 0.185 31.924 31.700 0.065 0.000 0.784 183 I N 0.146 120.750 120.570 0.056 0.000 2.286 183 I HA -0.070 4.100 4.170 0.000 0.000 0.245 183 I C 2.709 178.851 176.117 0.042 0.000 1.104 183 I CA 1.708 63.043 61.300 0.058 0.000 1.397 183 I CB -2.179 35.862 38.000 0.067 0.000 1.072 183 I HN 0.015 nan 8.210 nan 0.000 0.417 184 G N 0.440 109.260 108.800 0.034 0.000 2.432 184 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 184 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 184 G C 1.738 176.649 174.900 0.020 0.000 1.135 184 G CA 0.363 45.478 45.100 0.025 0.000 0.767 184 G HN 0.237 nan 8.290 nan 0.000 0.550 185 M N 0.646 120.256 119.600 0.018 0.000 2.156 185 M HA -0.036 4.444 4.480 0.000 0.000 0.264 185 M C 2.840 179.145 176.300 0.009 0.000 1.067 185 M CA 1.388 56.695 55.300 0.012 0.000 1.131 185 M CB -0.434 32.172 32.600 0.009 0.000 1.368 185 M HN 0.222 nan 8.290 nan 0.000 0.416 186 V N -2.882 117.039 119.914 0.012 0.000 2.515 186 V HA -0.148 3.972 4.120 0.000 0.000 0.250 186 V C 2.042 178.140 176.094 0.007 0.000 1.058 186 V CA 2.061 64.362 62.300 0.003 0.000 1.064 186 V CB -1.727 30.097 31.823 0.003 0.000 0.675 186 V HN 0.361 nan 8.190 nan 0.000 0.461 187 T N 1.573 116.138 114.554 0.018 0.000 2.746 187 T HA -0.127 4.223 4.350 0.000 0.000 0.267 187 T C 1.858 176.566 174.700 0.014 0.000 1.039 187 T CA 2.121 64.234 62.100 0.021 0.000 1.142 187 T CB -0.419 68.465 68.868 0.026 0.000 0.866 187 T HN 0.508 nan 8.240 nan 0.000 0.444 188 L N 1.202 122.432 121.223 0.012 0.000 2.012 188 L HA -0.019 4.321 4.340 0.000 0.000 0.210 188 L C 2.154 179.027 176.870 0.004 0.000 1.073 188 L CA 1.699 56.545 54.840 0.009 0.000 0.748 188 L CB -0.851 41.212 42.059 0.008 0.000 0.891 188 L HN 0.239 nan 8.230 nan 0.000 0.431 189 L N -1.349 119.873 121.223 -0.001 0.000 2.042 189 L HA -0.220 4.120 4.340 0.000 0.000 0.210 189 L C 2.474 179.338 176.870 -0.010 0.000 1.076 189 L CA 1.294 56.129 54.840 -0.008 0.000 0.749 189 L CB -0.762 41.288 42.059 -0.016 0.000 0.893 189 L HN 0.183 nan 8.230 nan 0.000 0.432 190 V N 0.005 119.914 119.914 -0.008 0.000 2.307 190 V HA -0.262 3.858 4.120 0.000 0.000 0.245 190 V C 2.778 178.873 176.094 0.001 0.000 1.045 190 V CA 1.724 64.019 62.300 -0.008 0.000 1.024 190 V CB -0.858 30.963 31.823 -0.003 0.000 0.651 190 V HN 0.472 nan 8.190 nan 0.000 0.449 191 A N -0.169 122.657 122.820 0.010 0.000 1.883 191 A HA -0.239 4.081 4.320 0.000 0.000 0.217 191 A C 2.304 179.896 177.584 0.013 0.000 1.186 191 A CA 1.885 53.934 52.037 0.019 0.000 0.624 191 A CB -0.428 18.588 19.000 0.027 0.000 0.822 191 A HN 0.457 nan 8.150 nan 0.000 0.444 192 K N -0.385 120.020 120.400 0.007 0.000 2.057 192 K HA -0.038 4.282 4.320 0.000 0.000 0.206 192 K C 2.272 178.870 176.600 -0.004 0.000 1.050 192 K CA 1.236 57.525 56.287 0.003 0.000 0.935 192 K CB -0.632 31.868 32.500 0.001 0.000 0.715 192 K HN 0.454 nan 8.250 nan 0.000 0.439 193 A N 1.215 124.030 122.820 -0.008 0.000 2.019 193 A HA -0.089 4.231 4.320 0.000 0.000 0.219 193 A C 2.035 179.610 177.584 -0.014 0.000 1.164 193 A CA 1.272 53.301 52.037 -0.014 0.000 0.644 193 A CB -0.409 18.579 19.000 -0.019 0.000 0.805 193 A HN 0.219 nan 8.150 nan 0.000 0.449 194 M N -1.504 118.090 119.600 -0.011 0.000 2.618 194 M HA 0.159 4.639 4.480 0.000 0.000 0.240 194 M C 1.288 177.572 176.300 -0.026 0.000 1.123 194 M CA 0.837 56.127 55.300 -0.017 0.000 1.060 194 M CB 0.278 32.871 32.600 -0.011 0.000 1.535 194 M HN 0.627 nan 8.290 nan 0.000 0.507 195 G N 0.578 109.367 108.800 -0.018 0.000 2.148 195 G HA2 -0.144 3.816 3.960 0.000 0.000 0.203 195 G HA3 -0.144 3.816 3.960 0.000 0.000 0.203 195 G C 0.150 175.044 174.900 -0.010 0.000 0.993 195 G CA -0.144 44.943 45.100 -0.021 0.000 0.661 195 G HN 0.655 nan 8.290 nan 0.000 0.518 196 A N 0.214 123.040 122.820 0.010 0.000 2.546 196 A HA 0.716 5.036 4.320 0.000 0.000 0.243 196 A C 1.707 179.310 177.584 0.032 0.000 1.063 196 A CA 1.161 53.224 52.037 0.043 0.000 0.757 196 A CB 0.464 19.498 19.000 0.056 0.000 0.991 196 A HN 1.784 nan 8.150 nan 0.000 0.503 197 A N 2.113 124.958 122.820 0.042 0.000 1.897 197 A HA 0.097 4.417 4.320 0.000 0.000 0.215 197 A C 0.988 178.587 177.584 0.025 0.000 1.181 197 A CA 1.157 53.211 52.037 0.029 0.000 0.620 197 A CB -0.055 18.965 19.000 0.033 0.000 0.821 197 A HN 0.837 nan 8.150 nan 0.000 0.443 198 Q N -0.659 119.160 119.800 0.032 0.000 2.289 198 Q HA 0.543 4.883 4.340 0.000 0.000 0.270 198 Q C -1.951 174.064 176.000 0.025 0.000 1.038 198 Q CA -0.466 55.351 55.803 0.023 0.000 0.812 198 Q CB 2.673 31.423 28.738 0.020 0.000 1.300 198 Q HN 0.076 nan 8.270 nan 0.000 0.427 199 V N 2.459 122.385 119.914 0.019 0.000 2.487 199 V HA 0.425 4.545 4.120 0.000 0.000 0.298 199 V C -0.359 175.743 176.094 0.012 0.000 1.028 199 V CA -0.701 61.609 62.300 0.017 0.000 0.860 199 V CB 1.922 33.755 31.823 0.017 0.000 0.991 199 V HN 0.526 nan 8.190 nan 0.000 0.427 200 V N 5.728 125.649 119.914 0.011 0.000 2.398 200 V HA 0.552 4.672 4.120 0.000 0.000 0.286 200 V C -0.175 175.924 176.094 0.009 0.000 1.026 200 V CA -0.576 61.729 62.300 0.009 0.000 0.868 200 V CB 1.816 33.645 31.823 0.009 0.000 0.982 200 V HN 0.593 nan 8.190 nan 0.000 0.443 201 V N 3.951 123.870 119.914 0.008 0.000 2.555 201 V HA 0.673 4.793 4.120 0.000 0.000 0.302 201 V C 0.297 176.396 176.094 0.008 0.000 1.038 201 V CA -0.396 61.909 62.300 0.008 0.000 0.887 201 V CB 2.161 33.988 31.823 0.007 0.000 0.991 201 V HN 1.036 nan 8.190 nan 0.000 0.434 202 T N 0.329 114.888 114.554 0.008 0.000 2.940 202 T HA 0.806 5.156 4.350 0.000 0.000 0.288 202 T C -1.019 173.685 174.700 0.007 0.000 1.033 202 T CA -0.583 61.522 62.100 0.008 0.000 1.033 202 T CB 2.476 71.350 68.868 0.010 0.000 1.079 202 T HN 0.776 nan 8.240 nan 0.000 0.496 203 D N -0.030 120.373 120.400 0.006 0.000 2.798 203 D HA 0.119 4.759 4.640 0.000 0.000 0.265 203 D C 0.304 176.606 176.300 0.004 0.000 1.223 203 D CA -0.545 53.458 54.000 0.005 0.000 0.743 203 D CB 1.464 42.265 40.800 0.003 0.000 1.276 203 D HN 0.550 nan 8.370 nan 0.000 0.421 204 L N 0.453 121.678 121.223 0.003 0.000 2.375 204 L HA 0.109 4.449 4.340 0.000 0.000 0.215 204 L C 1.335 178.205 176.870 0.000 0.000 1.108 204 L CA 0.553 55.395 54.840 0.002 0.000 0.830 204 L CB 0.033 42.094 42.059 0.003 0.000 0.959 204 L HN 0.116 nan 8.230 nan 0.000 0.457 205 S N -0.118 115.581 115.700 -0.002 0.000 2.429 205 S HA 0.500 4.970 4.470 0.000 0.000 0.302 205 S C 1.004 175.602 174.600 -0.003 0.000 1.115 205 S CA -0.188 58.010 58.200 -0.004 0.000 1.095 205 S CB 1.777 64.972 63.200 -0.008 0.000 0.987 205 S HN 0.220 nan 8.310 nan 0.000 0.474 206 A N 4.660 127.479 122.820 -0.002 0.000 1.930 206 A HA 0.001 4.321 4.320 0.000 0.000 0.217 206 A C 2.146 179.728 177.584 -0.003 0.000 1.175 206 A CA 2.126 54.162 52.037 -0.002 0.000 0.627 206 A CB -1.364 17.635 19.000 -0.001 0.000 0.815 206 A HN 0.801 nan 8.150 nan 0.000 0.443 207 T N -0.243 114.309 114.554 -0.004 0.000 2.684 207 T HA -0.162 4.188 4.350 0.000 0.000 0.267 207 T C 2.061 176.757 174.700 -0.006 0.000 1.036 207 T CA 1.670 63.767 62.100 -0.005 0.000 1.148 207 T CB -0.240 68.624 68.868 -0.007 0.000 0.863 207 T HN 0.517 nan 8.240 nan 0.000 0.436 208 R N 0.365 120.860 120.500 -0.008 0.000 2.115 208 R HA 0.100 4.440 4.340 0.000 0.000 0.230 208 R C 2.448 178.745 176.300 -0.004 0.000 1.111 208 R CA 0.808 56.903 56.100 -0.008 0.000 0.976 208 R CB -0.415 29.878 30.300 -0.010 0.000 0.870 208 R HN 0.380 nan 8.270 nan 0.000 0.445 209 L N -0.184 121.037 121.223 -0.003 0.000 2.093 209 L HA -0.131 4.209 4.340 0.000 0.000 0.208 209 L C 2.597 179.466 176.870 -0.001 0.000 1.085 209 L CA 1.003 55.843 54.840 -0.001 0.000 0.755 209 L CB -0.412 41.647 42.059 0.000 0.000 0.904 209 L HN 0.188 nan 8.230 nan 0.000 0.435 210 S N -0.298 115.401 115.700 -0.002 0.000 2.383 210 S HA -0.177 4.293 4.470 0.000 0.000 0.227 210 S C 2.157 176.755 174.600 -0.003 0.000 1.026 210 S CA 1.173 59.372 58.200 -0.002 0.000 0.981 210 S CB -0.037 63.161 63.200 -0.003 0.000 0.818 210 S HN 0.170 nan 8.310 nan 0.000 0.472 211 K N 1.484 121.882 120.400 -0.004 0.000 2.057 211 K HA 0.136 4.456 4.320 0.000 0.000 0.206 211 K C 2.187 178.785 176.600 -0.003 0.000 1.050 211 K CA 1.317 57.602 56.287 -0.004 0.000 0.935 211 K CB -1.023 31.474 32.500 -0.005 0.000 0.715 211 K HN 0.386 nan 8.250 nan 0.000 0.439 212 A N 1.732 124.551 122.820 -0.002 0.000 1.883 212 A HA -0.166 4.154 4.320 0.000 0.000 0.217 212 A C 2.128 179.712 177.584 -0.000 0.000 1.186 212 A CA 1.540 53.577 52.037 -0.000 0.000 0.624 212 A CB -0.359 18.642 19.000 0.002 0.000 0.822 212 A HN 0.161 nan 8.150 nan 0.000 0.444 213 K N -0.057 120.342 120.400 -0.001 0.000 2.032 213 K HA -0.169 4.151 4.320 0.000 0.000 0.209 213 K C 1.854 178.453 176.600 -0.002 0.000 1.048 213 K CA 1.792 58.078 56.287 -0.001 0.000 0.927 213 K CB -0.478 32.021 32.500 -0.001 0.000 0.712 213 K HN 0.710 nan 8.250 nan 0.000 0.441 214 E N 0.409 120.607 120.200 -0.003 0.000 2.130 214 E HA -0.184 4.166 4.350 0.000 0.000 0.196 214 E C 1.774 178.371 176.600 -0.005 0.000 0.998 214 E CA 1.404 57.801 56.400 -0.004 0.000 0.806 214 E CB -0.184 29.512 29.700 -0.005 0.000 0.738 214 E HN 0.496 nan 8.360 nan 0.000 0.459 215 I N -4.488 116.079 120.570 -0.005 0.000 3.875 215 I HA 0.389 4.559 4.170 0.000 0.000 0.329 215 I C 1.142 177.256 176.117 -0.005 0.000 1.295 215 I CA 0.441 61.738 61.300 -0.006 0.000 1.129 215 I CB 0.775 38.771 38.000 -0.006 0.000 1.008 215 I HN 0.100 nan 8.210 nan 0.000 0.413 216 G N 1.141 109.940 108.800 -0.003 0.000 2.485 216 G HA2 -0.072 3.888 3.960 0.000 0.000 0.181 216 G HA3 -0.072 3.888 3.960 0.000 0.000 0.181 216 G C 0.502 175.402 174.900 0.001 0.000 0.999 216 G CA -0.250 44.849 45.100 -0.001 0.000 0.721 216 G HN 0.700 nan 8.290 nan 0.000 0.486 217 A N 1.066 123.887 122.820 0.002 0.000 2.545 217 A HA 0.444 4.764 4.320 0.000 0.000 0.253 217 A C 1.224 178.810 177.584 0.004 0.000 1.074 217 A CA 1.102 53.142 52.037 0.004 0.000 0.760 217 A CB 0.134 19.137 19.000 0.004 0.000 1.005 217 A HN 0.275 nan 8.150 nan 0.000 0.506 218 D N 1.549 121.953 120.400 0.006 0.000 2.194 218 D HA 0.071 4.711 4.640 0.000 0.000 0.204 218 D C 0.272 176.575 176.300 0.005 0.000 0.964 218 D CA 1.301 55.304 54.000 0.006 0.000 0.846 218 D CB 0.102 40.906 40.800 0.008 0.000 0.962 218 D HN 0.537 nan 8.370 nan 0.000 0.490 219 L N 0.104 121.331 121.223 0.006 0.000 2.434 219 L HA 0.409 4.749 4.340 0.000 0.000 0.260 219 L C -0.736 176.137 176.870 0.005 0.000 0.983 219 L CA -1.031 53.812 54.840 0.005 0.000 0.820 219 L CB 2.908 44.971 42.059 0.006 0.000 1.361 219 L HN -0.258 nan 8.230 nan 0.000 0.410 220 V N 0.277 120.194 119.914 0.004 0.000 2.962 220 V HA 0.690 4.810 4.120 0.000 0.000 0.313 220 V C -1.170 174.927 176.094 0.004 0.000 1.099 220 V CA -0.731 61.571 62.300 0.004 0.000 0.971 220 V CB 2.400 34.225 31.823 0.003 0.000 1.028 220 V HN 0.670 nan 8.190 nan 0.000 0.430 221 L N 2.677 123.902 121.223 0.005 0.000 2.446 221 L HA 0.505 4.845 4.340 0.000 0.000 0.268 221 L C -0.428 176.445 176.870 0.005 0.000 0.975 221 L CA -0.298 54.545 54.840 0.005 0.000 0.848 221 L CB 1.849 43.912 42.059 0.006 0.000 1.225 221 L HN 1.025 nan 8.230 nan 0.000 0.410 222 Q N 4.400 124.202 119.800 0.003 0.000 2.295 222 Q HA 0.317 4.657 4.340 0.000 0.000 0.259 222 Q C -0.815 175.187 176.000 0.004 0.000 0.976 222 Q CA -0.583 55.222 55.803 0.003 0.000 0.923 222 Q CB 1.047 29.786 28.738 0.002 0.000 1.185 222 Q HN 0.437 nan 8.270 nan 0.000 0.410 223 I N 3.873 124.446 120.570 0.005 0.000 2.342 223 I HA 0.064 4.234 4.170 0.000 0.000 0.291 223 I C 0.955 177.074 176.117 0.004 0.000 1.010 223 I CA 0.214 61.517 61.300 0.005 0.000 1.308 223 I CB 0.686 38.690 38.000 0.007 0.000 1.400 223 I HN 0.842 nan 8.210 nan 0.000 0.488 224 S N 6.442 122.144 115.700 0.004 0.000 3.037 224 S HA 0.305 4.775 4.470 0.000 0.000 0.173 224 S C 0.822 175.424 174.600 0.003 0.000 0.681 224 S CA -0.254 57.948 58.200 0.003 0.000 0.807 224 S CB 0.471 63.672 63.200 0.002 0.000 0.789 224 S HN 0.587 nan 8.310 nan 0.000 0.637 225 K N 1.194 121.596 120.400 0.002 0.000 2.592 225 K HA 0.374 4.694 4.320 0.000 0.000 0.203 225 K C -1.012 175.590 176.600 0.002 0.000 1.070 225 K CA -0.070 56.218 56.287 0.002 0.000 1.062 225 K CB 0.861 33.361 32.500 0.001 0.000 0.814 225 K HN 0.359 nan 8.250 nan 0.000 0.502 226 E N 1.549 121.750 120.200 0.002 0.000 2.392 226 E HA 0.036 4.386 4.350 0.000 0.000 0.259 226 E C 0.218 176.821 176.600 0.005 0.000 1.108 226 E CA -0.134 56.267 56.400 0.001 0.000 0.916 226 E CB 0.665 30.365 29.700 0.001 0.000 0.989 226 E HN 0.155 nan 8.360 nan 0.000 0.432 227 S N 1.154 116.855 115.700 0.002 0.000 2.652 227 S HA 0.253 4.723 4.470 0.000 0.000 0.270 227 S C -1.885 172.732 174.600 0.028 0.000 1.243 227 S CA -1.231 56.975 58.200 0.010 0.000 0.999 227 S CB 1.198 64.395 63.200 -0.006 0.000 0.973 227 S HN 0.191 nan 8.310 nan 0.000 0.544 228 P HA -0.129 nan 4.420 nan 0.000 0.216 228 P C 1.290 178.672 177.300 0.137 0.000 1.153 228 P CA 1.387 64.568 63.100 0.134 0.000 0.858 228 P CB -0.030 31.803 31.700 0.222 0.000 0.789 229 Q N -0.387 119.418 119.800 0.008 0.000 2.124 229 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 229 Q C 2.064 178.012 176.000 -0.087 0.000 0.977 229 Q CA 1.488 57.178 55.803 -0.188 0.000 0.850 229 Q CB -0.764 27.749 28.738 -0.374 0.000 0.901 229 Q HN 0.417 nan 8.270 nan 0.000 0.429 230 E N -0.079 120.092 120.200 -0.049 0.000 2.072 230 E HA -0.153 4.197 4.350 0.000 0.000 0.191 230 E C 1.758 178.353 176.600 -0.008 0.000 0.985 230 E CA 0.781 57.163 56.400 -0.031 0.000 0.801 230 E CB -0.055 29.632 29.700 -0.022 0.000 0.750 230 E HN 0.251 nan 8.360 nan 0.000 0.452 231 I N 1.341 121.917 120.570 0.011 0.000 2.179 231 I HA -0.250 3.920 4.170 0.000 0.000 0.242 231 I C 2.536 178.670 176.117 0.027 0.000 1.088 231 I CA 1.288 62.601 61.300 0.022 0.000 1.357 231 I CB -1.501 36.519 38.000 0.034 0.000 1.051 231 I HN 0.042 nan 8.210 nan 0.000 0.409 232 A N 0.759 123.606 122.820 0.045 0.000 1.908 232 A HA -0.231 4.089 4.320 0.000 0.000 0.218 232 A C 2.507 180.105 177.584 0.024 0.000 1.181 232 A CA 1.588 53.658 52.037 0.055 0.000 0.627 232 A CB -0.622 18.439 19.000 0.102 0.000 0.818 232 A HN 0.338 nan 8.150 nan 0.000 0.445 233 R N -0.457 120.043 120.500 0.000 0.000 2.073 233 R HA -0.108 4.232 4.340 0.000 0.000 0.234 233 R C 2.263 178.563 176.300 -0.001 0.000 1.134 233 R CA 1.694 57.789 56.100 -0.008 0.000 0.952 233 R CB -0.280 30.004 30.300 -0.025 0.000 0.850 233 R HN 0.522 nan 8.270 nan 0.000 0.433 234 K N 0.113 120.513 120.400 0.001 0.000 2.057 234 K HA -0.093 4.227 4.320 0.000 0.000 0.207 234 K C 2.088 178.692 176.600 0.006 0.000 1.049 234 K CA 1.272 57.561 56.287 0.002 0.000 0.931 234 K CB -0.093 32.408 32.500 0.003 0.000 0.714 234 K HN 0.004 nan 8.250 nan 0.000 0.440 235 V N 1.659 121.580 119.914 0.011 0.000 2.295 235 V HA -0.267 3.853 4.120 0.000 0.000 0.246 235 V C 2.348 178.449 176.094 0.011 0.000 1.049 235 V CA 2.046 64.354 62.300 0.013 0.000 1.024 235 V CB -0.426 31.407 31.823 0.018 0.000 0.648 235 V HN 0.423 nan 8.190 nan 0.000 0.447 236 E N 0.346 120.554 120.200 0.013 0.000 2.106 236 E HA -0.155 4.195 4.350 0.000 0.000 0.192 236 E C 2.258 178.862 176.600 0.007 0.000 0.984 236 E CA 1.317 57.724 56.400 0.011 0.000 0.806 236 E CB -0.464 29.244 29.700 0.014 0.000 0.750 236 E HN 0.555 nan 8.360 nan 0.000 0.458 237 G N 0.447 109.250 108.800 0.005 0.000 2.418 237 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 237 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 237 G C 1.478 176.380 174.900 0.004 0.000 1.158 237 G CA 0.764 45.866 45.100 0.003 0.000 0.771 237 G HN 0.286 nan 8.290 nan 0.000 0.545 238 Q N -0.517 119.285 119.800 0.005 0.000 2.119 238 Q HA 0.139 4.479 4.340 0.000 0.000 0.201 238 Q C 2.524 178.527 176.000 0.006 0.000 0.972 238 Q CA 0.640 56.446 55.803 0.005 0.000 0.847 238 Q CB -0.096 28.646 28.738 0.005 0.000 0.903 238 Q HN 0.437 nan 8.270 nan 0.000 0.433 239 L N -1.320 119.907 121.223 0.007 0.000 2.446 239 L HA 0.126 4.466 4.340 0.000 0.000 0.219 239 L C 1.290 178.165 176.870 0.007 0.000 1.116 239 L CA 0.510 55.355 54.840 0.008 0.000 0.844 239 L CB 0.062 42.125 42.059 0.008 0.000 0.970 239 L HN 0.422 nan 8.230 nan 0.000 0.457 240 G N 0.228 109.032 108.800 0.006 0.000 2.162 240 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 240 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 240 G C 0.181 175.085 174.900 0.007 0.000 0.976 240 G CA 0.150 45.254 45.100 0.006 0.000 0.655 240 G HN 0.527 nan 8.290 nan 0.000 0.533 241 C N -3.056 116.248 119.300 0.007 0.000 3.211 241 C HA 0.741 5.202 4.460 0.000 0.000 0.350 241 C C -0.248 174.746 174.990 0.006 0.000 1.413 241 C CA -1.584 57.438 59.018 0.007 0.000 1.203 241 C CB 1.106 28.849 27.740 0.006 0.000 1.506 241 C HN 0.432 nan 8.230 nan 0.000 0.448 242 K N 2.066 122.469 120.400 0.004 0.000 2.172 242 K HA 0.554 4.874 4.320 0.000 0.000 0.276 242 K C -2.435 174.156 176.600 -0.015 0.000 1.013 242 K CA -1.130 55.159 56.287 0.004 0.000 0.913 242 K CB 1.300 33.807 32.500 0.011 0.000 1.055 242 K HN 0.585 nan 8.250 nan 0.000 0.461 243 P HA 0.044 nan 4.420 nan 0.000 0.271 243 P C -0.574 176.671 177.300 -0.093 0.000 1.216 243 P CA 0.085 63.157 63.100 -0.047 0.000 0.771 243 P CB 0.947 32.630 31.700 -0.029 0.000 0.864 244 E N 0.909 120.999 120.200 -0.184 0.000 2.274 244 E HA 0.017 4.367 4.350 0.000 0.000 0.194 244 E C 0.205 176.653 176.600 -0.253 0.000 0.996 244 E CA 0.910 57.138 56.400 -0.286 0.000 0.840 244 E CB 0.034 29.361 29.700 -0.621 0.000 0.772 244 E HN 0.244 nan 8.360 nan 0.000 0.491 245 V N 0.143 119.941 119.914 -0.195 0.000 2.808 245 V HA 0.320 4.441 4.120 0.000 0.000 0.308 245 V C -0.496 175.568 176.094 -0.049 0.000 1.099 245 V CA -0.890 61.348 62.300 -0.104 0.000 0.920 245 V CB 2.358 34.140 31.823 -0.070 0.000 1.014 245 V HN -0.142 nan 8.190 nan 0.000 0.425 246 T N 5.574 120.110 114.554 -0.030 0.000 2.824 246 T HA 0.671 5.021 4.350 0.000 0.000 0.282 246 T C -0.496 174.199 174.700 -0.009 0.000 0.993 246 T CA -0.196 61.895 62.100 -0.014 0.000 0.967 246 T CB 1.117 69.979 68.868 -0.011 0.000 0.960 246 T HN 0.434 nan 8.240 nan 0.000 0.441 247 I N 2.810 123.380 120.570 -0.000 0.000 2.390 247 I HA 0.275 4.445 4.170 0.000 0.000 0.283 247 I C 0.222 176.343 176.117 0.007 0.000 1.016 247 I CA -0.779 60.524 61.300 0.004 0.000 1.151 247 I CB 1.257 39.264 38.000 0.011 0.000 1.293 247 I HN 0.377 nan 8.210 nan 0.000 0.458 248 E N 5.598 125.801 120.200 0.004 0.000 2.129 248 E HA 0.169 4.519 4.350 0.000 0.000 0.283 248 E C -0.644 175.963 176.600 0.012 0.000 1.080 248 E CA -0.081 56.322 56.400 0.004 0.000 0.867 248 E CB 1.001 30.699 29.700 -0.003 0.000 1.056 248 E HN 0.639 nan 8.360 nan 0.000 0.404 249 C N 3.250 122.559 119.300 0.015 0.000 2.557 249 C HA 0.187 4.647 4.460 0.000 0.000 0.281 249 C C 1.553 176.556 174.990 0.021 0.000 1.490 249 C CA 0.049 59.081 59.018 0.022 0.000 1.771 249 C CB -1.137 26.619 27.740 0.028 0.000 2.887 249 C HN 0.766 nan 8.230 nan 0.000 0.527 250 T N -4.199 110.364 114.554 0.015 0.000 3.010 250 T HA 0.347 4.697 4.350 0.000 0.000 0.252 250 T C 1.645 176.351 174.700 0.010 0.000 0.963 250 T CA 1.248 63.356 62.100 0.014 0.000 0.952 250 T CB 0.060 68.935 68.868 0.010 0.000 1.182 250 T HN 0.939 nan 8.240 nan 0.000 0.495 251 G N 1.905 110.707 108.800 0.004 0.000 2.179 251 G HA2 -0.037 3.923 3.960 0.000 0.000 0.260 251 G HA3 -0.037 3.923 3.960 0.000 0.000 0.260 251 G C 0.317 175.212 174.900 -0.008 0.000 0.977 251 G CA 0.066 45.164 45.100 -0.004 0.000 0.641 251 G HN 1.357 nan 8.290 nan 0.000 0.533 252 A N 0.237 123.055 122.820 -0.004 0.000 2.366 252 A HA 0.684 5.004 4.320 0.000 0.000 0.272 252 A C 1.144 178.722 177.584 -0.011 0.000 1.135 252 A CA 1.085 53.119 52.037 -0.005 0.000 0.804 252 A CB 0.511 19.511 19.000 0.000 0.000 1.064 252 A HN 0.612 nan 8.150 nan 0.000 0.499 253 E N 2.925 123.117 120.200 -0.013 0.000 2.070 253 E HA -0.251 4.099 4.350 0.000 0.000 0.197 253 E C 1.952 178.541 176.600 -0.018 0.000 1.004 253 E CA 1.753 58.142 56.400 -0.019 0.000 0.805 253 E CB -0.148 29.542 29.700 -0.017 0.000 0.744 253 E HN 0.830 nan 8.360 nan 0.000 0.451 254 A N 0.407 123.223 122.820 -0.006 0.000 1.940 254 A HA -0.205 4.115 4.320 0.000 0.000 0.219 254 A C 2.350 179.936 177.584 0.003 0.000 1.176 254 A CA 1.958 53.998 52.037 0.005 0.000 0.631 254 A CB -0.842 18.165 19.000 0.012 0.000 0.814 254 A HN 0.356 nan 8.150 nan 0.000 0.446 255 S N -0.631 115.069 115.700 -0.001 0.000 2.368 255 S HA -0.082 4.388 4.470 0.000 0.000 0.224 255 S C 1.885 176.476 174.600 -0.015 0.000 1.029 255 S CA 1.245 59.445 58.200 -0.000 0.000 0.988 255 S CB -0.507 62.694 63.200 0.001 0.000 0.838 255 S HN 0.494 nan 8.310 nan 0.000 0.462 256 I N 1.383 121.936 120.570 -0.028 0.000 2.179 256 I HA -0.237 3.933 4.170 0.000 0.000 0.242 256 I C 2.731 178.794 176.117 -0.090 0.000 1.088 256 I CA 1.375 62.647 61.300 -0.048 0.000 1.357 256 I CB -0.437 37.535 38.000 -0.048 0.000 1.051 256 I HN 0.409 nan 8.210 nan 0.000 0.409 257 Q N 0.629 120.366 119.800 -0.105 0.000 2.084 257 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 257 Q C 2.486 178.358 176.000 -0.214 0.000 0.978 257 Q CA 1.722 57.393 55.803 -0.221 0.000 0.844 257 Q CB -0.346 28.311 28.738 -0.134 0.000 0.898 257 Q HN 0.589 nan 8.270 nan 0.000 0.426 258 A N 1.189 123.994 122.820 -0.025 0.000 1.902 258 A HA -0.131 4.189 4.320 0.000 0.000 0.217 258 A C 2.328 179.932 177.584 0.033 0.000 1.181 258 A CA 1.682 53.760 52.037 0.068 0.000 0.623 258 A CB -1.234 17.800 19.000 0.057 0.000 0.818 258 A HN 0.486 nan 8.150 nan 0.000 0.443 259 G N -0.033 108.759 108.800 -0.014 0.000 2.422 259 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 259 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 259 G C 1.523 176.412 174.900 -0.018 0.000 1.146 259 G CA 1.118 46.212 45.100 -0.011 0.000 0.769 259 G HN 0.491 nan 8.290 nan 0.000 0.547 260 I N -0.761 119.755 120.570 -0.089 0.000 2.179 260 I HA -0.178 3.992 4.170 0.000 0.000 0.242 260 I C 2.471 178.619 176.117 0.053 0.000 1.088 260 I CA 1.122 62.370 61.300 -0.086 0.000 1.357 260 I CB -0.321 37.535 38.000 -0.240 0.000 1.051 260 I HN 0.209 nan 8.210 nan 0.000 0.409 261 Y N 0.442 120.776 120.300 0.057 0.000 2.293 261 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 261 Y C 2.622 178.564 175.900 0.071 0.000 1.137 261 Y CA 0.546 58.661 58.100 0.025 0.000 1.202 261 Y CB -0.214 38.187 38.460 -0.098 0.000 0.990 261 Y HN 0.152 nan 8.280 nan 0.000 0.537 262 A N -0.466 122.465 122.820 0.185 0.000 1.975 262 A HA -0.002 4.318 4.320 0.000 0.000 0.215 262 A C 1.235 178.863 177.584 0.072 0.000 1.170 262 A CA 0.535 52.637 52.037 0.109 0.000 0.656 262 A CB -0.757 18.285 19.000 0.070 0.000 0.821 262 A HN 0.152 nan 8.150 nan 0.000 0.449 263 T N 1.299 115.888 114.554 0.058 0.000 2.928 263 T HA 0.232 4.582 4.350 0.000 0.000 0.305 263 T C 0.404 175.114 174.700 0.016 0.000 1.035 263 T CA -0.224 61.887 62.100 0.018 0.000 1.145 263 T CB 0.444 69.311 68.868 -0.001 0.000 0.963 263 T HN 0.465 nan 8.240 nan 0.000 0.545 264 R N 2.155 122.647 120.500 -0.014 0.000 2.679 264 R HA 0.108 4.448 4.340 0.000 0.000 0.268 264 R C 0.088 176.373 176.300 -0.026 0.000 1.044 264 R CA -0.183 55.906 56.100 -0.018 0.000 1.105 264 R CB 0.305 30.582 30.300 -0.037 0.000 0.989 264 R HN 0.626 nan 8.270 nan 0.000 0.447 265 S N 1.421 117.106 115.700 -0.026 0.000 2.552 265 S HA 0.201 4.671 4.470 0.000 0.000 0.289 265 S C 1.012 175.592 174.600 -0.032 0.000 1.304 265 S CA 0.631 58.808 58.200 -0.037 0.000 1.063 265 S CB 1.099 64.276 63.200 -0.038 0.000 0.848 265 S HN 0.904 nan 8.310 nan 0.000 0.499 266 G N 1.947 110.727 108.800 -0.033 0.000 2.179 266 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 266 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 266 G C 0.442 175.326 174.900 -0.027 0.000 0.977 266 G CA 0.044 45.130 45.100 -0.024 0.000 0.641 266 G HN 1.091 nan 8.290 nan 0.000 0.533 267 G N -1.229 107.547 108.800 -0.040 0.000 2.510 267 G HA2 0.629 4.589 3.960 0.000 0.000 0.280 267 G HA3 0.629 4.589 3.960 0.000 0.000 0.280 267 G C -0.275 174.601 174.900 -0.041 0.000 1.386 267 G CA 0.598 45.665 45.100 -0.055 0.000 1.047 267 G HN 0.769 nan 8.290 nan 0.000 0.527 268 T N -0.031 114.495 114.554 -0.047 0.000 2.921 268 T HA 0.412 4.762 4.350 0.000 0.000 0.297 268 T C -1.263 173.418 174.700 -0.030 0.000 1.013 268 T CA -0.304 61.777 62.100 -0.031 0.000 0.990 268 T CB 1.753 70.609 68.868 -0.020 0.000 1.023 268 T HN 0.446 nan 8.240 nan 0.000 0.447 269 L N 4.635 125.843 121.223 -0.025 0.000 2.276 269 L HA 0.697 5.037 4.340 0.000 0.000 0.286 269 L C -0.991 175.867 176.870 -0.020 0.000 1.024 269 L CA -0.496 54.331 54.840 -0.023 0.000 0.826 269 L CB 0.860 42.904 42.059 -0.025 0.000 1.211 269 L HN 0.451 nan 8.230 nan 0.000 0.422 270 V N 6.605 126.509 119.914 -0.016 0.000 2.407 270 V HA 0.359 4.479 4.120 0.000 0.000 0.278 270 V C 0.195 176.285 176.094 -0.006 0.000 1.037 270 V CA -0.516 61.776 62.300 -0.014 0.000 0.900 270 V CB 1.339 33.153 31.823 -0.015 0.000 0.983 270 V HN 0.588 nan 8.190 nan 0.000 0.459 271 L N 5.535 126.756 121.223 -0.003 0.000 2.264 271 L HA 0.381 4.721 4.340 0.000 0.000 0.287 271 L C 0.641 177.522 176.870 0.017 0.000 1.039 271 L CA -0.172 54.669 54.840 0.002 0.000 0.829 271 L CB 1.216 43.272 42.059 -0.005 0.000 1.211 271 L HN 0.486 nan 8.230 nan 0.000 0.427 272 V N 1.789 121.716 119.914 0.022 0.000 2.690 272 V HA 0.143 4.263 4.120 0.000 0.000 0.240 272 V C 1.449 177.561 176.094 0.029 0.000 1.078 272 V CA 0.586 62.907 62.300 0.035 0.000 1.102 272 V CB 0.115 31.963 31.823 0.042 0.000 0.800 272 V HN 0.821 nan 8.190 nan 0.000 0.479 273 G N 1.541 110.354 108.800 0.021 0.000 2.491 273 G HA2 0.376 4.336 3.960 0.000 0.000 0.238 273 G HA3 0.376 4.336 3.960 0.000 0.000 0.238 273 G C -0.629 174.274 174.900 0.006 0.000 1.277 273 G CA -0.082 45.027 45.100 0.015 0.000 0.851 273 G HN 0.089 nan 8.290 nan 0.000 0.573 274 L N 2.198 123.419 121.223 -0.003 0.000 2.282 274 L HA 0.554 4.894 4.340 0.000 0.000 0.288 274 L C 1.002 177.855 176.870 -0.028 0.000 1.033 274 L CA -0.199 54.631 54.840 -0.018 0.000 0.807 274 L CB 0.477 42.518 42.059 -0.030 0.000 1.209 274 L HN 0.694 nan 8.230 nan 0.000 0.423 275 G N 2.125 110.906 108.800 -0.031 0.000 3.099 275 G HA2 0.540 4.500 3.960 0.000 0.000 0.151 275 G HA3 0.540 4.500 3.960 0.000 0.000 0.151 275 G C -0.225 174.648 174.900 -0.045 0.000 1.265 275 G CA -0.040 45.040 45.100 -0.033 0.000 0.981 275 G HN 0.581 nan 8.290 nan 0.000 0.601 276 S N -0.824 114.852 115.700 -0.041 0.000 2.672 276 S HA 0.308 4.778 4.470 0.000 0.000 0.276 276 S C 0.888 175.459 174.600 -0.049 0.000 1.207 276 S CA -0.092 58.080 58.200 -0.046 0.000 1.002 276 S CB 2.003 65.181 63.200 -0.037 0.000 0.998 276 S HN 0.614 nan 8.310 nan 0.000 0.542 277 E N -0.011 120.157 120.200 -0.054 0.000 2.086 277 E HA -0.148 4.202 4.350 0.000 0.000 0.200 277 E C 0.204 176.775 176.600 -0.048 0.000 1.012 277 E CA 1.177 57.542 56.400 -0.057 0.000 0.812 277 E CB -0.108 29.557 29.700 -0.058 0.000 0.743 277 E HN 0.515 nan 8.360 nan 0.000 0.453 278 M N 0.279 119.855 119.600 -0.040 0.000 2.472 278 M HA 0.296 4.776 4.480 0.000 0.000 0.331 278 M C -0.463 175.818 176.300 -0.031 0.000 1.170 278 M CA -0.044 55.236 55.300 -0.035 0.000 1.009 278 M CB 1.844 34.426 32.600 -0.030 0.000 1.672 278 M HN -0.227 nan 8.290 nan 0.000 0.453 279 T N 1.068 115.604 114.554 -0.031 0.000 2.971 279 T HA 0.408 4.758 4.350 0.000 0.000 0.304 279 T C -0.427 174.256 174.700 -0.029 0.000 1.038 279 T CA -0.557 61.526 62.100 -0.030 0.000 1.007 279 T CB 1.605 70.453 68.868 -0.034 0.000 1.055 279 T HN 0.543 nan 8.240 nan 0.000 0.451 280 T N 3.383 117.921 114.554 -0.026 0.000 2.733 280 T HA 0.622 4.972 4.350 0.000 0.000 0.294 280 T C 0.206 174.886 174.700 -0.033 0.000 0.956 280 T CA -0.535 61.551 62.100 -0.023 0.000 0.987 280 T CB 0.306 69.165 68.868 -0.014 0.000 0.920 280 T HN 0.652 nan 8.240 nan 0.000 0.470 281 V N 1.603 121.492 119.914 -0.041 0.000 3.159 281 V HA 0.764 4.884 4.120 0.000 0.000 0.308 281 V C -2.689 173.364 176.094 -0.067 0.000 1.190 281 V CA -2.630 59.627 62.300 -0.072 0.000 1.037 281 V CB 2.065 33.837 31.823 -0.085 0.000 1.060 281 V HN 0.535 nan 8.190 nan 0.000 0.437 282 P HA 0.335 nan 4.420 nan 0.000 0.225 282 P C 0.976 178.261 177.300 -0.025 0.000 1.813 282 P CA -0.134 62.930 63.100 -0.061 0.000 1.013 282 P CB 0.622 32.239 31.700 -0.139 0.000 1.961 283 L N 0.944 122.156 121.223 -0.017 0.000 2.043 283 L HA -0.215 4.125 4.340 0.000 0.000 0.212 283 L C 2.296 179.175 176.870 0.015 0.000 1.075 283 L CA 1.214 56.048 54.840 -0.010 0.000 0.752 283 L CB -0.539 41.512 42.059 -0.012 0.000 0.891 283 L HN 0.218 nan 8.230 nan 0.000 0.432 284 L N -0.402 120.841 121.223 0.034 0.000 2.043 284 L HA -0.310 4.030 4.340 0.000 0.000 0.212 284 L C 2.476 179.384 176.870 0.063 0.000 1.075 284 L CA 2.124 56.990 54.840 0.044 0.000 0.752 284 L CB -0.794 41.299 42.059 0.056 0.000 0.891 284 L HN 0.268 nan 8.230 nan 0.000 0.432 285 H N -0.629 118.450 119.070 0.014 0.000 2.319 285 H HA -0.077 4.479 4.556 0.000 0.000 0.299 285 H C 2.042 177.377 175.328 0.011 0.000 1.092 285 H CA 2.007 58.079 56.048 0.040 0.000 1.302 285 H CB -0.123 29.695 29.762 0.093 0.000 1.373 285 H HN 0.482 nan 8.280 nan 0.000 0.497 286 A N 0.621 123.449 122.820 0.013 0.000 1.854 286 A HA 0.020 4.340 4.320 0.000 0.000 0.214 286 A C 2.614 180.161 177.584 -0.062 0.000 1.192 286 A CA 1.544 53.555 52.037 -0.043 0.000 0.611 286 A CB -1.354 17.634 19.000 -0.021 0.000 0.832 286 A HN 0.583 nan 8.150 nan 0.000 0.442 287 A N -0.324 122.474 122.820 -0.037 0.000 1.908 287 A HA -0.136 4.184 4.320 0.000 0.000 0.218 287 A C 2.152 179.710 177.584 -0.044 0.000 1.181 287 A CA 1.616 53.633 52.037 -0.033 0.000 0.627 287 A CB -0.601 18.389 19.000 -0.018 0.000 0.818 287 A HN 0.538 nan 8.150 nan 0.000 0.445 288 I N -1.276 119.261 120.570 -0.056 0.000 2.614 288 I HA -0.133 4.037 4.170 0.000 0.000 0.258 288 I C 1.766 177.833 176.117 -0.084 0.000 1.189 288 I CA 0.823 62.087 61.300 -0.060 0.000 1.462 288 I CB -0.013 37.956 38.000 -0.051 0.000 1.092 288 I HN 0.267 nan 8.210 nan 0.000 0.442 289 R N 0.537 120.965 120.500 -0.120 0.000 2.468 289 R HA 0.153 4.493 4.340 0.000 0.000 0.280 289 R C -0.254 176.002 176.300 -0.074 0.000 0.963 289 R CA -0.051 55.980 56.100 -0.115 0.000 1.083 289 R CB 0.264 30.455 30.300 -0.182 0.000 1.200 289 R HN 0.245 nan 8.270 nan 0.000 0.541 290 E N 0.602 120.767 120.200 -0.058 0.000 2.297 290 E HA -0.170 4.180 4.350 0.000 0.000 0.228 290 E C -0.910 175.667 176.600 -0.038 0.000 1.213 290 E CA 0.322 56.699 56.400 -0.039 0.000 0.712 290 E CB -1.051 28.632 29.700 -0.028 0.000 1.202 290 E HN 0.043 nan 8.360 nan 0.000 0.376 291 V N 2.104 121.991 119.914 -0.045 0.000 2.368 291 V HA 0.073 4.193 4.120 0.000 0.000 0.266 291 V C 0.516 176.593 176.094 -0.030 0.000 1.045 291 V CA -0.354 61.924 62.300 -0.037 0.000 0.899 291 V CB 1.188 32.990 31.823 -0.035 0.000 1.006 291 V HN 0.153 nan 8.190 nan 0.000 0.470 292 D N 4.791 125.176 120.400 -0.024 0.000 2.382 292 D HA 0.352 4.992 4.640 0.000 0.000 0.245 292 D C -0.048 176.239 176.300 -0.021 0.000 1.120 292 D CA 0.191 54.179 54.000 -0.020 0.000 0.890 292 D CB 1.669 42.461 40.800 -0.014 0.000 1.201 292 D HN 0.344 nan 8.370 nan 0.000 0.433 293 I N 2.143 122.701 120.570 -0.020 0.000 2.390 293 I HA 0.185 4.355 4.170 0.000 0.000 0.283 293 I C 0.162 176.269 176.117 -0.017 0.000 1.016 293 I CA -0.529 60.758 61.300 -0.021 0.000 1.151 293 I CB 0.730 38.715 38.000 -0.025 0.000 1.293 293 I HN -0.086 nan 8.210 nan 0.000 0.458 294 K N 4.669 125.059 120.400 -0.016 0.000 2.323 294 K HA 0.588 4.908 4.320 0.000 0.000 0.259 294 K C 0.147 176.741 176.600 -0.010 0.000 0.947 294 K CA -0.580 55.699 56.287 -0.014 0.000 0.819 294 K CB 2.560 35.048 32.500 -0.020 0.000 1.109 294 K HN 0.674 nan 8.250 nan 0.000 0.429 295 G N 0.976 109.776 108.800 0.001 0.000 2.528 295 G HA2 0.489 4.449 3.960 0.000 0.000 0.289 295 G HA3 0.489 4.449 3.960 0.000 0.000 0.289 295 G C -0.923 174.003 174.900 0.044 0.000 1.192 295 G CA -0.443 44.668 45.100 0.018 0.000 0.921 295 G HN 0.322 nan 8.290 nan 0.000 0.512 296 V N 0.336 120.300 119.914 0.083 0.000 2.638 296 V HA 0.457 4.577 4.120 0.000 0.000 0.306 296 V C -1.449 174.772 176.094 0.212 0.000 1.052 296 V CA -0.580 61.815 62.300 0.157 0.000 0.885 296 V CB 1.757 33.661 31.823 0.134 0.000 0.999 296 V HN 0.629 nan 8.190 nan 0.000 0.424 297 F N 6.791 126.763 119.950 0.037 0.000 2.443 297 F HA 0.651 5.178 4.527 0.000 0.000 0.369 297 F C 0.831 176.482 175.800 -0.247 0.000 1.090 297 F CA -0.787 57.148 58.000 -0.107 0.000 1.129 297 F CB -0.203 38.723 39.000 -0.124 0.000 1.367 297 F HN 0.693 nan 8.300 nan 0.000 0.465 298 R N 1.685 121.802 120.500 -0.637 0.000 3.987 298 R HA -0.308 4.032 4.340 0.000 0.000 0.298 298 R C -1.186 174.629 176.300 -0.809 0.000 0.268 298 R CA 2.286 57.782 56.100 -1.006 0.000 1.023 298 R CB -1.385 27.970 30.300 -1.575 0.000 0.974 298 R HN 0.691 nan 8.270 nan 0.000 0.570 299 Y N -1.971 118.097 120.300 -0.388 0.000 2.810 299 Y HA 0.560 5.110 4.550 0.000 0.000 0.355 299 Y C -1.117 174.528 175.900 -0.425 0.000 1.211 299 Y CA -1.466 56.272 58.100 -0.603 0.000 1.112 299 Y CB 0.759 39.188 38.460 -0.050 0.000 1.383 299 Y HN 0.923 nan 8.280 nan 0.000 0.458 300 C N 0.073 119.289 119.300 -0.139 0.000 2.891 300 C HA 0.681 5.141 4.460 0.000 0.000 0.342 300 C C -0.731 174.335 174.990 0.126 0.000 1.126 300 C CA -0.966 57.928 59.018 -0.207 0.000 1.322 300 C CB 1.174 28.499 27.740 -0.691 0.000 1.763 300 C HN 1.120 nan 8.230 nan 0.000 0.491 301 N N 1.552 120.470 118.700 0.364 0.000 2.738 301 N HA -0.170 4.570 4.740 0.000 0.000 0.249 301 N C 0.700 176.355 175.510 0.241 0.000 1.047 301 N CA 1.471 54.724 53.050 0.338 0.000 0.707 301 N CB -1.319 37.320 38.487 0.254 0.000 0.937 301 N HN 1.209 nan 8.380 nan 0.000 0.545 302 T N -6.017 108.704 114.554 0.279 0.000 2.959 302 T HA 0.089 4.439 4.350 0.000 0.000 0.254 302 T C 1.444 176.117 174.700 -0.045 0.000 1.003 302 T CA -0.371 61.790 62.100 0.103 0.000 0.950 302 T CB 0.001 68.885 68.868 0.027 0.000 1.090 302 T HN 0.368 nan 8.240 nan 0.000 0.503 303 W N 2.208 123.336 121.300 -0.287 0.000 2.355 303 W HA 0.046 4.706 4.660 0.000 0.000 0.309 303 W C -1.207 175.057 176.519 -0.425 0.000 1.206 303 W CA 1.142 58.181 57.345 -0.509 0.000 1.284 303 W CB -1.202 27.579 29.460 -1.131 0.000 1.145 303 W HN 0.308 nan 8.180 nan 0.000 0.502 304 P HA -0.158 nan 4.420 nan 0.000 0.216 304 P C 1.816 179.089 177.300 -0.046 0.000 1.153 304 P CA 1.592 64.663 63.100 -0.049 0.000 0.848 304 P CB -0.206 31.519 31.700 0.042 0.000 0.787 305 V N 0.052 119.939 119.914 -0.045 0.000 2.343 305 V HA -0.255 3.865 4.120 0.000 0.000 0.247 305 V C 2.415 178.452 176.094 -0.095 0.000 1.051 305 V CA 2.261 64.533 62.300 -0.047 0.000 1.036 305 V CB -1.632 30.176 31.823 -0.024 0.000 0.654 305 V HN 0.091 nan 8.190 nan 0.000 0.451 306 A N -0.113 122.604 122.820 -0.171 0.000 1.877 306 A HA -0.190 4.130 4.320 0.000 0.000 0.216 306 A C 2.165 179.642 177.584 -0.178 0.000 1.186 306 A CA 1.982 53.881 52.037 -0.229 0.000 0.620 306 A CB -0.557 18.185 19.000 -0.429 0.000 0.822 306 A HN 0.505 nan 8.150 nan 0.000 0.443 307 I N -0.209 120.265 120.570 -0.161 0.000 2.226 307 I HA -0.232 3.938 4.170 0.000 0.000 0.245 307 I C 2.628 178.706 176.117 -0.064 0.000 1.100 307 I CA 1.461 62.703 61.300 -0.096 0.000 1.374 307 I CB -0.267 37.709 38.000 -0.041 0.000 1.057 307 I HN 0.232 nan 8.210 nan 0.000 0.413 308 S N 0.482 116.150 115.700 -0.053 0.000 2.382 308 S HA -0.143 4.327 4.470 0.000 0.000 0.228 308 S C 2.002 176.576 174.600 -0.043 0.000 1.027 308 S CA 1.375 59.554 58.200 -0.035 0.000 0.991 308 S CB -0.191 62.995 63.200 -0.023 0.000 0.823 308 S HN 0.341 nan 8.310 nan 0.000 0.469 309 M N 0.688 120.253 119.600 -0.058 0.000 2.117 309 M HA -0.047 4.433 4.480 0.000 0.000 0.262 309 M C 1.938 178.204 176.300 -0.058 0.000 1.065 309 M CA 1.392 56.658 55.300 -0.057 0.000 1.114 309 M CB -0.536 32.022 32.600 -0.070 0.000 1.361 309 M HN 0.240 nan 8.290 nan 0.000 0.408 310 L N -0.445 120.735 121.223 -0.071 0.000 2.072 310 L HA -0.094 4.246 4.340 0.000 0.000 0.205 310 L C 2.808 179.644 176.870 -0.055 0.000 1.079 310 L CA 1.004 55.803 54.840 -0.068 0.000 0.752 310 L CB -0.827 41.180 42.059 -0.086 0.000 0.906 310 L HN 0.280 nan 8.230 nan 0.000 0.436 311 A N -0.069 122.721 122.820 -0.051 0.000 1.969 311 A HA -0.164 4.156 4.320 0.000 0.000 0.218 311 A C 2.356 179.919 177.584 -0.034 0.000 1.169 311 A CA 1.781 53.793 52.037 -0.042 0.000 0.635 311 A CB -0.489 18.490 19.000 -0.035 0.000 0.810 311 A HN 0.506 nan 8.150 nan 0.000 0.445 312 S N -1.778 113.903 115.700 -0.033 0.000 2.575 312 S HA 0.150 4.620 4.470 0.000 0.000 0.215 312 S C 0.452 175.036 174.600 -0.027 0.000 0.966 312 S CA 0.377 58.561 58.200 -0.027 0.000 0.911 312 S CB 0.056 63.242 63.200 -0.023 0.000 0.780 312 S HN 0.374 nan 8.310 nan 0.000 0.514 313 K N 0.664 121.045 120.400 -0.032 0.000 3.071 313 K HA -0.126 4.194 4.320 0.000 0.000 0.265 313 K C 0.524 177.107 176.600 -0.028 0.000 1.060 313 K CA 0.868 57.136 56.287 -0.031 0.000 0.767 313 K CB -2.874 29.611 32.500 -0.026 0.000 1.241 313 K HN 0.523 nan 8.250 nan 0.000 0.486 314 S N -0.647 115.035 115.700 -0.031 0.000 2.496 314 S HA 0.076 4.546 4.470 0.000 0.000 0.224 314 S C 0.865 175.447 174.600 -0.029 0.000 0.996 314 S CA 0.516 58.699 58.200 -0.028 0.000 0.927 314 S CB 0.627 63.810 63.200 -0.029 0.000 0.774 314 S HN 0.318 nan 8.310 nan 0.000 0.524 315 V N 1.521 121.414 119.914 -0.035 0.000 3.087 315 V HA 0.625 4.745 4.120 0.000 0.000 0.306 315 V C -2.097 173.975 176.094 -0.037 0.000 1.187 315 V CA -1.049 61.230 62.300 -0.035 0.000 0.999 315 V CB 2.464 34.261 31.823 -0.043 0.000 1.049 315 V HN 0.158 nan 8.190 nan 0.000 0.431 316 N N 3.165 121.847 118.700 -0.031 0.000 2.531 316 N HA 0.385 5.125 4.740 0.000 0.000 0.268 316 N C 0.088 175.581 175.510 -0.028 0.000 1.023 316 N CA 0.076 53.108 53.050 -0.030 0.000 0.896 316 N CB 1.839 40.312 38.487 -0.024 0.000 1.233 316 N HN 0.619 nan 8.380 nan 0.000 0.512 317 V N 1.175 121.069 119.914 -0.033 0.000 3.590 317 V HA 0.215 4.335 4.120 0.000 0.000 0.265 317 V C 1.687 177.769 176.094 -0.020 0.000 1.239 317 V CA 0.468 62.751 62.300 -0.030 0.000 1.117 317 V CB -0.428 31.369 31.823 -0.043 0.000 0.818 317 V HN 0.425 nan 8.190 nan 0.000 0.451 318 K N 1.311 121.699 120.400 -0.020 0.000 2.089 318 K HA -0.120 4.200 4.320 0.000 0.000 0.210 318 K C -0.222 176.372 176.600 -0.010 0.000 1.048 318 K CA 2.206 58.485 56.287 -0.013 0.000 0.926 318 K CB -1.449 31.042 32.500 -0.015 0.000 0.714 318 K HN 0.470 nan 8.250 nan 0.000 0.448 319 P HA -0.125 nan 4.420 nan 0.000 0.223 319 P C 0.871 178.168 177.300 -0.005 0.000 1.144 319 P CA 0.976 64.070 63.100 -0.010 0.000 0.783 319 P CB 0.051 31.745 31.700 -0.011 0.000 0.771 320 L N -1.842 119.380 121.223 -0.002 0.000 2.217 320 L HA -0.034 4.306 4.340 0.000 0.000 0.211 320 L C 0.666 177.546 176.870 0.017 0.000 1.107 320 L CA 0.464 55.308 54.840 0.007 0.000 0.783 320 L CB -0.514 41.549 42.059 0.007 0.000 0.919 320 L HN -0.208 nan 8.230 nan 0.000 0.442 321 V N 0.909 120.832 119.914 0.015 0.000 2.439 321 V HA -0.013 4.107 4.120 0.000 0.000 0.271 321 V C 1.331 177.435 176.094 0.016 0.000 1.040 321 V CA 0.692 63.008 62.300 0.026 0.000 1.002 321 V CB 0.803 32.639 31.823 0.021 0.000 1.000 321 V HN 0.408 nan 8.190 nan 0.000 0.477 322 T N 0.159 114.738 114.554 0.042 0.000 3.023 322 T HA 0.225 4.575 4.350 0.000 0.000 0.253 322 T C 0.378 175.108 174.700 0.050 0.000 1.038 322 T CA 0.099 62.220 62.100 0.034 0.000 0.962 322 T CB 0.123 69.023 68.868 0.054 0.000 1.018 322 T HN 0.627 nan 8.240 nan 0.000 0.521 323 H N 1.136 120.197 119.070 -0.015 0.000 3.094 323 H HA 0.440 4.996 4.556 0.000 0.000 0.335 323 H C -1.453 173.824 175.328 -0.086 0.000 1.254 323 H CA -0.726 55.269 56.048 -0.088 0.000 1.240 323 H CB 2.161 31.909 29.762 -0.024 0.000 1.936 323 H HN 0.461 nan 8.280 nan 0.000 0.536 324 R N 2.540 123.011 120.500 -0.047 0.000 2.621 324 R HA 0.668 5.008 4.340 0.000 0.000 0.284 324 R C -1.753 174.445 176.300 -0.170 0.000 0.998 324 R CA -0.724 55.375 56.100 -0.001 0.000 0.895 324 R CB 1.763 32.051 30.300 -0.020 0.000 1.195 324 R HN 0.077 nan 8.270 nan 0.000 0.450 325 F N 1.272 121.282 119.950 0.101 0.000 2.613 325 F HA 0.592 5.119 4.527 0.000 0.000 0.314 325 F C -2.252 173.553 175.800 0.008 0.000 1.075 325 F CA -2.556 55.482 58.000 0.063 0.000 0.945 325 F CB 2.265 41.292 39.000 0.045 0.000 1.310 325 F HN 0.408 nan 8.300 nan 0.000 0.467 326 P HA 0.081 nan 4.420 nan 0.000 0.276 326 P C 0.759 178.093 177.300 0.056 0.000 1.252 326 P CA -0.311 62.828 63.100 0.064 0.000 0.802 326 P CB 1.343 33.064 31.700 0.034 0.000 1.035 327 L N 2.169 123.387 121.223 -0.009 0.000 2.051 327 L HA -0.232 4.108 4.340 0.000 0.000 0.214 327 L C 2.004 178.851 176.870 -0.039 0.000 1.076 327 L CA 2.167 56.987 54.840 -0.032 0.000 0.758 327 L CB -1.547 40.472 42.059 -0.067 0.000 0.890 327 L HN 0.295 nan 8.230 nan 0.000 0.433 328 E N -0.184 119.999 120.200 -0.027 0.000 2.267 328 E HA -0.172 4.178 4.350 0.000 0.000 0.197 328 E C 1.354 177.930 176.600 -0.039 0.000 0.998 328 E CA 1.159 57.539 56.400 -0.032 0.000 0.830 328 E CB -0.153 29.538 29.700 -0.016 0.000 0.751 328 E HN 0.489 nan 8.360 nan 0.000 0.491 329 K N -0.050 120.342 120.400 -0.014 0.000 2.577 329 K HA 0.305 4.625 4.320 0.000 0.000 0.210 329 K C 1.252 177.743 176.600 -0.182 0.000 1.048 329 K CA 0.198 56.458 56.287 -0.045 0.000 1.188 329 K CB 0.709 33.268 32.500 0.099 0.000 0.910 329 K HN 0.051 nan 8.250 nan 0.000 0.483 330 A N 1.259 123.983 122.820 -0.161 0.000 1.917 330 A HA -0.212 4.108 4.320 0.000 0.000 0.219 330 A C 2.002 179.416 177.584 -0.282 0.000 1.182 330 A CA 1.405 53.327 52.037 -0.192 0.000 0.633 330 A CB -0.325 18.535 19.000 -0.233 0.000 0.819 330 A HN 0.364 nan 8.150 nan 0.000 0.448 331 L N -0.282 120.741 121.223 -0.334 0.000 2.046 331 L HA -0.141 4.199 4.340 0.000 0.000 0.208 331 L C 2.106 178.820 176.870 -0.260 0.000 1.077 331 L CA 2.640 57.265 54.840 -0.358 0.000 0.747 331 L CB -0.800 41.106 42.059 -0.255 0.000 0.896 331 L HN 0.390 nan 8.230 nan 0.000 0.432 332 E N -0.105 119.932 120.200 -0.272 0.000 2.110 332 E HA -0.129 4.221 4.350 0.000 0.000 0.193 332 E C 2.229 178.480 176.600 -0.581 0.000 0.988 332 E CA 1.428 57.644 56.400 -0.306 0.000 0.804 332 E CB -0.537 29.020 29.700 -0.237 0.000 0.745 332 E HN 0.621 nan 8.360 nan 0.000 0.458 333 A N -0.196 122.089 122.820 -0.892 0.000 1.898 333 A HA -0.143 4.177 4.320 0.000 0.000 0.216 333 A C 1.889 179.302 177.584 -0.285 0.000 1.181 333 A CA 1.096 52.533 52.037 -1.000 0.000 0.620 333 A CB -0.682 17.878 19.000 -0.733 0.000 0.819 333 A HN 0.224 nan 8.150 nan 0.000 0.442 334 F N 0.434 120.147 119.950 -0.394 0.000 2.186 334 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 334 F C 2.455 178.252 175.800 -0.004 0.000 1.090 334 F CA 1.365 59.201 58.000 -0.273 0.000 1.307 334 F CB -0.189 38.363 39.000 -0.747 0.000 1.019 334 F HN 0.203 nan 8.300 nan 0.000 0.489 335 E N -0.455 119.817 120.200 0.120 0.000 2.150 335 E HA -0.120 4.230 4.350 0.000 0.000 0.193 335 E C 2.237 178.920 176.600 0.137 0.000 0.985 335 E CA 1.485 58.003 56.400 0.196 0.000 0.814 335 E CB -0.791 28.979 29.700 0.115 0.000 0.752 335 E HN 0.303 nan 8.360 nan 0.000 0.466 336 T N 1.114 115.694 114.554 0.043 0.000 2.821 336 T HA -0.115 4.235 4.350 0.000 0.000 0.267 336 T C 1.579 176.333 174.700 0.090 0.000 1.046 336 T CA 0.835 62.962 62.100 0.045 0.000 1.139 336 T CB -0.394 68.476 68.868 0.003 0.000 0.871 336 T HN 0.162 nan 8.240 nan 0.000 0.454 337 F N 2.080 122.013 119.950 -0.028 0.000 2.126 337 F HA -0.117 4.410 4.527 0.000 0.000 0.299 337 F C 2.174 177.997 175.800 0.038 0.000 1.096 337 F CA 1.390 59.378 58.000 -0.020 0.000 1.255 337 F CB -0.122 38.811 39.000 -0.111 0.000 0.997 337 F HN -0.012 nan 8.300 nan 0.000 0.479 338 K N -0.034 120.567 120.400 0.336 0.000 2.211 338 K HA -0.167 4.153 4.320 0.000 0.000 0.204 338 K C 1.835 178.480 176.600 0.075 0.000 1.047 338 K CA 1.090 57.522 56.287 0.241 0.000 0.935 338 K CB -0.108 32.556 32.500 0.272 0.000 0.728 338 K HN 0.139 nan 8.250 nan 0.000 0.452 339 K N -0.321 120.107 120.400 0.046 0.000 2.280 339 K HA -0.060 4.260 4.320 0.000 0.000 0.202 339 K C 1.275 177.851 176.600 -0.040 0.000 1.047 339 K CA 1.045 57.339 56.287 0.013 0.000 0.942 339 K CB -0.403 32.111 32.500 0.024 0.000 0.739 339 K HN 0.410 nan 8.250 nan 0.000 0.457 340 G N 1.898 110.624 108.800 -0.124 0.000 2.258 340 G HA2 -0.261 3.699 3.960 0.000 0.000 0.274 340 G HA3 -0.261 3.699 3.960 0.000 0.000 0.274 340 G C 0.586 175.414 174.900 -0.120 0.000 1.021 340 G CA 0.633 45.619 45.100 -0.189 0.000 0.798 340 G HN 0.350 nan 8.290 nan 0.000 0.507 341 L N -0.051 121.125 121.223 -0.078 0.000 2.477 341 L HA 0.554 4.894 4.340 0.000 0.000 0.220 341 L C 1.677 178.530 176.870 -0.029 0.000 1.106 341 L CA 1.833 56.651 54.840 -0.035 0.000 0.851 341 L CB -0.331 41.728 42.059 0.000 0.000 0.994 341 L HN 0.338 nan 8.230 nan 0.000 0.462 342 G N -1.710 107.061 108.800 -0.049 0.000 2.940 342 G HA2 0.430 4.390 3.960 0.000 0.000 0.164 342 G HA3 0.430 4.390 3.960 0.000 0.000 0.164 342 G C -0.134 174.735 174.900 -0.052 0.000 1.326 342 G CA 0.118 45.207 45.100 -0.019 0.000 1.020 342 G HN 0.057 nan 8.290 nan 0.000 0.586 343 L N -2.356 118.856 121.223 -0.017 0.000 3.358 343 L HA 0.528 4.868 4.340 0.000 0.000 0.169 343 L C -0.257 176.633 176.870 0.033 0.000 1.158 343 L CA 0.445 55.277 54.840 -0.012 0.000 0.861 343 L CB 0.135 42.198 42.059 0.006 0.000 1.597 343 L HN 0.395 nan 8.230 nan 0.000 0.580 344 K N 0.646 121.084 120.400 0.063 0.000 2.323 344 K HA 0.611 4.931 4.320 0.000 0.000 0.259 344 K C -1.355 175.320 176.600 0.125 0.000 0.947 344 K CA -0.215 56.130 56.287 0.097 0.000 0.819 344 K CB 0.913 33.454 32.500 0.068 0.000 1.109 344 K HN 0.156 nan 8.250 nan 0.000 0.429 345 I N 5.046 125.714 120.570 0.164 0.000 2.354 345 I HA 0.340 4.510 4.170 0.000 0.000 0.292 345 I C -0.226 175.987 176.117 0.160 0.000 0.989 345 I CA -0.805 60.621 61.300 0.210 0.000 1.188 345 I CB 1.485 39.643 38.000 0.263 0.000 1.342 345 I HN 0.369 nan 8.210 nan 0.000 0.457 346 M N 6.951 126.655 119.600 0.172 0.000 2.300 346 M HA 0.488 4.968 4.480 0.000 0.000 0.348 346 M C -0.640 175.757 176.300 0.161 0.000 1.151 346 M CA -0.524 54.851 55.300 0.126 0.000 1.046 346 M CB 1.727 34.384 32.600 0.095 0.000 1.647 346 M HN 0.393 nan 8.290 nan 0.000 0.451 347 L N 4.083 125.366 121.223 0.101 0.000 2.307 347 L HA 0.421 4.761 4.340 0.000 0.000 0.284 347 L C 0.042 176.921 176.870 0.015 0.000 1.023 347 L CA -0.883 54.010 54.840 0.089 0.000 0.810 347 L CB 1.209 43.302 42.059 0.056 0.000 1.231 347 L HN 0.447 nan 8.230 nan 0.000 0.423 348 K N 2.655 123.048 120.400 -0.012 0.000 2.292 348 K HA 0.264 4.584 4.320 0.000 0.000 0.270 348 K C 0.055 176.556 176.600 -0.164 0.000 1.062 348 K CA -0.341 55.870 56.287 -0.128 0.000 0.916 348 K CB 1.451 33.875 32.500 -0.127 0.000 1.166 348 K HN 0.659 nan 8.250 nan 0.000 0.458 349 C N 0.441 119.607 119.300 -0.222 0.000 2.673 349 C HA 0.066 4.526 4.460 0.000 0.000 0.264 349 C C 0.788 175.622 174.990 -0.261 0.000 1.304 349 C CA -0.148 58.744 59.018 -0.210 0.000 1.727 349 C CB -0.326 27.297 27.740 -0.195 0.000 1.932 349 C HN 0.658 nan 8.230 nan 0.000 0.563 350 D N 1.006 121.190 120.400 -0.359 0.000 2.412 350 D HA 0.224 4.864 4.640 0.000 0.000 0.224 350 D C -1.779 174.375 176.300 -0.244 0.000 1.093 350 D CA -1.958 51.846 54.000 -0.326 0.000 0.850 350 D CB 1.333 41.886 40.800 -0.410 0.000 1.046 350 D HN 0.035 nan 8.370 nan 0.000 0.507 351 P HA -0.137 nan 4.420 nan 0.000 0.219 351 P C 1.199 178.452 177.300 -0.079 0.000 1.146 351 P CA 0.962 64.004 63.100 -0.098 0.000 0.808 351 P CB 0.220 31.885 31.700 -0.058 0.000 0.779 352 S N -2.573 113.081 115.700 -0.076 0.000 2.561 352 S HA -0.011 4.459 4.470 0.000 0.000 0.225 352 S C 0.515 175.094 174.600 -0.036 0.000 0.977 352 S CA 0.366 58.543 58.200 -0.038 0.000 0.926 352 S CB -0.505 62.687 63.200 -0.014 0.000 0.769 352 S HN 0.014 nan 8.310 nan 0.000 0.533 353 D N 0.024 120.370 120.400 -0.090 0.000 2.354 353 D HA 0.218 4.858 4.640 0.000 0.000 0.230 353 D C -0.206 175.991 176.300 -0.173 0.000 1.361 353 D CA -0.214 53.756 54.000 -0.050 0.000 0.992 353 D CB 1.088 41.932 40.800 0.073 0.000 1.409 353 D HN -0.082 nan 8.370 nan 0.000 0.573 354 Q N 1.715 121.460 119.800 -0.092 0.000 2.247 354 Q HA 0.230 4.570 4.340 0.000 0.000 0.204 354 Q C -0.161 175.832 176.000 -0.012 0.000 0.872 354 Q CA -0.016 55.724 55.803 -0.105 0.000 0.951 354 Q CB 0.132 28.828 28.738 -0.069 0.000 1.099 354 Q HN 0.524 nan 8.270 nan 0.000 0.501 355 N N 1.458 120.200 118.700 0.069 0.000 2.424 355 N HA 0.155 4.895 4.740 0.000 0.000 0.257 355 N C -2.452 173.176 175.510 0.197 0.000 1.250 355 N CA -1.315 51.801 53.050 0.110 0.000 0.946 355 N CB 0.411 38.966 38.487 0.113 0.000 1.175 355 N HN -0.099 nan 8.380 nan 0.000 0.477 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.188 63.100 0.147 0.000 0.800 356 P CB 0.000 31.744 31.700 0.073 0.000 0.726