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 1n5w_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV TASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 I N 3.555 124.132 120.570 0.012 0.000 2.312 2 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 2 I C -2.248 173.886 176.117 0.028 0.000 1.008 2 I CA -2.007 59.303 61.300 0.017 0.000 1.226 2 I CB 0.524 38.530 38.000 0.009 0.000 1.371 2 I HN 0.102 nan 8.210 nan 0.000 0.468 3 P HA 0.235 nan 4.420 nan 0.000 0.274 3 P C 0.276 177.626 177.300 0.084 0.000 1.246 3 P CA -0.247 62.900 63.100 0.078 0.000 0.795 3 P CB 0.701 32.486 31.700 0.142 0.000 1.006 4 G N 0.160 109.016 108.800 0.093 0.000 2.572 4 G HA2 0.398 4.358 3.960 -0.000 0.000 0.261 4 G HA3 0.398 4.358 3.960 -0.000 0.000 0.261 4 G C -0.044 174.943 174.900 0.145 0.000 1.197 4 G CA -0.308 44.841 45.100 0.083 0.000 0.870 4 G HN 0.601 nan 8.290 nan 0.000 0.548 5 S N -0.738 114.992 115.700 0.050 0.000 2.579 5 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 5 S C -0.363 174.276 174.600 0.065 0.000 1.345 5 S CA -0.118 58.056 58.200 -0.042 0.000 1.031 5 S CB 0.447 63.586 63.200 -0.101 0.000 0.892 5 S HN 1.252 nan 8.310 nan 0.000 0.529 6 F N -1.849 118.068 119.950 -0.054 0.000 2.713 6 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 6 F C -1.391 174.369 175.800 -0.067 0.000 1.141 6 F CA -1.376 56.577 58.000 -0.079 0.000 0.939 6 F CB 0.464 39.446 39.000 -0.030 0.000 1.325 6 F HN 0.342 nan 8.300 nan 0.000 0.453 7 D N 0.757 121.182 120.400 0.042 0.000 2.225 7 D HA 0.256 4.896 4.640 -0.000 0.000 0.249 7 D C -1.616 174.870 176.300 0.310 0.000 1.052 7 D CA 0.146 54.176 54.000 0.050 0.000 0.909 7 D CB 1.587 42.419 40.800 0.053 0.000 1.186 7 D HN 0.661 nan 8.370 nan 0.000 0.431 8 Y N 1.859 122.132 120.300 -0.045 0.000 2.364 8 Y HA 0.300 4.850 4.550 -0.000 0.000 0.340 8 Y C -0.756 175.012 175.900 -0.222 0.000 0.975 8 Y CA -0.476 57.655 58.100 0.052 0.000 1.089 8 Y CB 0.924 39.456 38.460 0.120 0.000 1.192 8 Y HN 0.347 nan 8.280 nan 0.000 0.454 9 H N 5.724 124.587 119.070 -0.344 0.000 2.622 9 H HA 0.536 5.092 4.556 -0.000 0.000 0.363 9 H C -0.641 174.399 175.328 -0.479 0.000 1.151 9 H CA -1.109 54.767 56.048 -0.287 0.000 1.184 9 H CB 2.135 31.829 29.762 -0.112 0.000 1.643 9 H HN 0.567 nan 8.280 nan 0.000 0.531 10 R N 2.642 123.044 120.500 -0.162 0.000 2.564 10 R HA 0.230 4.570 4.340 -0.000 0.000 0.282 10 R C -2.597 173.681 176.300 -0.037 0.000 1.573 10 R CA -1.611 54.414 56.100 -0.126 0.000 1.588 10 R CB 1.202 31.457 30.300 -0.074 0.000 1.154 10 R HN 0.472 nan 8.270 nan 0.000 0.606 11 P HA 0.048 nan 4.420 nan 0.000 0.269 11 P C -0.051 177.241 177.300 -0.014 0.000 1.209 11 P CA -0.118 62.971 63.100 -0.019 0.000 0.776 11 P CB 1.235 32.916 31.700 -0.031 0.000 0.876 12 K N 0.036 120.431 120.400 -0.008 0.000 2.358 12 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 12 K C 0.726 177.322 176.600 -0.006 0.000 1.025 12 K CA 0.212 56.497 56.287 -0.004 0.000 1.104 12 K CB 0.338 32.838 32.500 0.000 0.000 0.855 12 K HN 0.629 nan 8.250 nan 0.000 0.531 13 S N -1.289 114.404 115.700 -0.010 0.000 2.607 13 S HA 0.368 4.838 4.470 -0.000 0.000 0.273 13 S C 0.820 175.411 174.600 -0.014 0.000 1.148 13 S CA -0.870 57.324 58.200 -0.011 0.000 0.833 13 S CB 0.842 64.036 63.200 -0.010 0.000 1.130 13 S HN -0.028 nan 8.310 nan 0.000 0.470 14 I N 1.112 121.675 120.570 -0.013 0.000 2.208 14 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 14 I C 2.888 178.994 176.117 -0.018 0.000 1.097 14 I CA 1.832 63.123 61.300 -0.015 0.000 1.363 14 I CB -0.734 37.259 38.000 -0.012 0.000 1.051 14 I HN 0.879 nan 8.210 nan 0.000 0.413 15 A N 0.386 123.196 122.820 -0.016 0.000 1.902 15 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 15 A C 1.918 179.488 177.584 -0.023 0.000 1.181 15 A CA 2.137 54.164 52.037 -0.018 0.000 0.623 15 A CB -0.570 18.421 19.000 -0.014 0.000 0.818 15 A HN 0.335 nan 8.150 nan 0.000 0.443 16 D N -0.093 120.293 120.400 -0.023 0.000 2.117 16 D HA 0.018 4.658 4.640 -0.000 0.000 0.198 16 D C 2.228 178.503 176.300 -0.043 0.000 0.982 16 D CA 1.438 55.419 54.000 -0.030 0.000 0.828 16 D CB -0.374 40.412 40.800 -0.023 0.000 0.967 16 D HN 0.406 nan 8.370 nan 0.000 0.464 17 A N 0.353 123.149 122.820 -0.039 0.000 1.902 17 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 17 A C 2.455 180.006 177.584 -0.054 0.000 1.181 17 A CA 1.098 53.105 52.037 -0.050 0.000 0.623 17 A CB -0.723 18.255 19.000 -0.037 0.000 0.818 17 A HN 0.146 nan 8.150 nan 0.000 0.443 18 V N -0.214 119.675 119.914 -0.041 0.000 2.358 18 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 18 V C 3.046 179.112 176.094 -0.046 0.000 1.047 18 V CA 1.818 64.096 62.300 -0.037 0.000 1.035 18 V CB -1.069 30.739 31.823 -0.024 0.000 0.658 18 V HN 0.617 nan 8.190 nan 0.000 0.452 19 A N -0.663 122.128 122.820 -0.048 0.000 1.902 19 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 19 A C 2.273 179.809 177.584 -0.081 0.000 1.181 19 A CA 1.840 53.844 52.037 -0.054 0.000 0.623 19 A CB -0.500 18.473 19.000 -0.046 0.000 0.818 19 A HN 0.466 nan 8.150 nan 0.000 0.443 20 L N -0.706 120.455 121.223 -0.104 0.000 2.056 20 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 20 L C 2.538 179.302 176.870 -0.177 0.000 1.078 20 L CA 1.192 55.930 54.840 -0.169 0.000 0.749 20 L CB -0.339 41.595 42.059 -0.208 0.000 0.901 20 L HN 0.422 nan 8.230 nan 0.000 0.433 21 L N -0.864 120.283 121.223 -0.127 0.000 2.042 21 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 21 L C 2.476 179.296 176.870 -0.083 0.000 1.076 21 L CA 1.708 56.489 54.840 -0.100 0.000 0.749 21 L CB -0.794 41.228 42.059 -0.062 0.000 0.893 21 L HN 0.255 nan 8.230 nan 0.000 0.432 22 T N -0.834 113.678 114.554 -0.070 0.000 2.821 22 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 22 T C 1.920 176.583 174.700 -0.062 0.000 1.046 22 T CA 1.285 63.353 62.100 -0.053 0.000 1.139 22 T CB -0.047 68.797 68.868 -0.041 0.000 0.871 22 T HN 0.266 nan 8.240 nan 0.000 0.454 23 K N 0.803 121.153 120.400 -0.083 0.000 2.062 23 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 23 K C 2.181 178.718 176.600 -0.106 0.000 1.051 23 K CA 0.931 57.166 56.287 -0.087 0.000 0.941 23 K CB -0.191 32.250 32.500 -0.099 0.000 0.719 23 K HN 0.293 nan 8.250 nan 0.000 0.440 24 L N 0.082 121.210 121.223 -0.158 0.000 2.109 24 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 24 L C 1.370 178.190 176.870 -0.084 0.000 1.086 24 L CA 0.722 55.446 54.840 -0.194 0.000 0.760 24 L CB -0.588 41.256 42.059 -0.359 0.000 0.910 24 L HN 0.619 nan 8.230 nan 0.000 0.437 25 G N 0.196 108.958 108.800 -0.063 0.000 2.545 25 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 25 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 25 G C 0.490 175.384 174.900 -0.009 0.000 1.314 25 G CA 0.182 45.266 45.100 -0.026 0.000 0.906 25 G HN 0.301 nan 8.290 nan 0.000 0.563 26 E N 0.229 120.432 120.200 0.004 0.000 2.171 26 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 26 E C 1.702 178.314 176.600 0.020 0.000 0.997 26 E CA 2.129 58.533 56.400 0.008 0.000 0.810 26 E CB -0.300 29.406 29.700 0.009 0.000 0.738 26 E HN 0.577 nan 8.360 nan 0.000 0.467 27 D N 0.397 120.824 120.400 0.046 0.000 2.348 27 D HA 0.036 4.676 4.640 -0.000 0.000 0.216 27 D C 0.090 176.463 176.300 0.121 0.000 0.970 27 D CA 0.763 54.814 54.000 0.084 0.000 0.889 27 D CB 0.242 41.124 40.800 0.136 0.000 0.912 27 D HN 0.227 nan 8.370 nan 0.000 0.524 28 A N 0.723 123.596 122.820 0.088 0.000 2.305 28 A HA 0.629 4.949 4.320 -0.000 0.000 0.322 28 A C -0.047 177.553 177.584 0.027 0.000 1.187 28 A CA -0.700 51.388 52.037 0.086 0.000 0.825 28 A CB 0.861 19.861 19.000 -0.001 0.000 1.164 28 A HN -0.113 nan 8.150 nan 0.000 0.498 29 R N 1.664 122.177 120.500 0.022 0.000 2.670 29 R HA 0.524 4.864 4.340 -0.000 0.000 0.289 29 R C -3.098 173.198 176.300 -0.006 0.000 0.965 29 R CA -2.540 53.556 56.100 -0.007 0.000 0.899 29 R CB 1.114 31.395 30.300 -0.032 0.000 1.173 29 R HN 0.414 nan 8.270 nan 0.000 0.456 30 P HA 0.045 nan 4.420 nan 0.000 0.266 30 P C -0.599 176.704 177.300 0.004 0.000 1.195 30 P CA -0.332 62.767 63.100 -0.002 0.000 0.768 30 P CB 0.490 32.191 31.700 0.001 0.000 0.838 31 L N 2.753 123.984 121.223 0.014 0.000 2.316 31 L HA 0.659 4.999 4.340 -0.000 0.000 0.280 31 L C 0.124 177.023 176.870 0.048 0.000 1.006 31 L CA -0.407 54.453 54.840 0.033 0.000 0.836 31 L CB 0.782 42.877 42.059 0.061 0.000 1.221 31 L HN 0.457 nan 8.230 nan 0.000 0.418 32 A N 3.777 126.629 122.820 0.053 0.000 3.469 32 A HA 0.566 4.886 4.320 -0.000 0.000 0.198 32 A C 1.389 179.023 177.584 0.084 0.000 2.008 32 A CA 0.479 52.550 52.037 0.057 0.000 1.746 32 A CB -1.136 17.889 19.000 0.042 0.000 1.237 32 A HN 0.795 nan 8.150 nan 0.000 0.358 33 G N -1.601 107.255 108.800 0.094 0.000 2.650 33 G HA2 0.350 4.310 3.960 -0.000 0.000 0.214 33 G HA3 0.350 4.310 3.960 -0.000 0.000 0.214 33 G C 1.230 176.291 174.900 0.268 0.000 1.136 33 G CA 0.953 46.134 45.100 0.134 0.000 0.789 33 G HN 2.066 nan 8.290 nan 0.000 0.536 34 G N -0.602 108.316 108.800 0.196 0.000 2.168 34 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 34 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 34 G C 0.710 175.673 174.900 0.105 0.000 0.977 34 G CA 0.861 46.045 45.100 0.140 0.000 0.659 34 G HN 0.606 nan 8.290 nan 0.000 0.533 35 H N -0.215 118.886 119.070 0.051 0.000 2.539 35 H HA 0.469 5.025 4.556 -0.000 0.000 0.269 35 H C 2.288 177.665 175.328 0.081 0.000 0.980 35 H CA 1.189 57.273 56.048 0.060 0.000 1.152 35 H CB 0.622 30.418 29.762 0.057 0.000 1.407 35 H HN 0.383 nan 8.280 nan 0.000 0.564 36 S N -0.698 115.091 115.700 0.149 0.000 2.641 36 S HA 0.025 4.495 4.470 -0.000 0.000 0.239 36 S C 1.757 176.401 174.600 0.074 0.000 1.081 36 S CA -0.090 58.188 58.200 0.129 0.000 0.904 36 S CB 0.197 63.490 63.200 0.156 0.000 0.803 36 S HN 0.201 nan 8.310 nan 0.000 0.510 37 L N 2.691 123.942 121.223 0.047 0.000 2.027 37 L HA 0.160 4.500 4.340 -0.000 0.000 0.206 37 L C 1.818 178.664 176.870 -0.040 0.000 1.074 37 L CA 1.682 56.520 54.840 -0.003 0.000 0.745 37 L CB -0.642 41.408 42.059 -0.015 0.000 0.898 37 L HN 0.276 nan 8.230 nan 0.000 0.433 38 I N -0.180 120.359 120.570 -0.051 0.000 2.226 38 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 38 I C -0.345 175.739 176.117 -0.055 0.000 1.100 38 I CA 1.083 62.340 61.300 -0.072 0.000 1.374 38 I CB -1.578 36.366 38.000 -0.094 0.000 1.057 38 I HN 0.251 nan 8.210 nan 0.000 0.413 39 P HA -0.180 nan 4.420 nan 0.000 0.216 39 P C 1.778 179.077 177.300 -0.001 0.000 1.150 39 P CA 1.538 64.630 63.100 -0.014 0.000 0.837 39 P CB -0.176 31.534 31.700 0.017 0.000 0.786 40 I N -6.078 114.489 120.570 -0.004 0.000 3.251 40 I HA 0.024 4.194 4.170 -0.000 0.000 0.277 40 I C 1.908 178.001 176.117 -0.040 0.000 1.268 40 I CA 0.947 62.236 61.300 -0.019 0.000 1.449 40 I CB -0.697 37.284 38.000 -0.033 0.000 1.083 40 I HN -0.155 nan 8.210 nan 0.000 0.464 41 M N 1.386 120.959 119.600 -0.045 0.000 2.132 41 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 41 M C 2.189 178.482 176.300 -0.011 0.000 1.065 41 M CA 1.867 57.142 55.300 -0.041 0.000 1.122 41 M CB -0.303 32.255 32.600 -0.070 0.000 1.365 41 M HN 0.121 nan 8.290 nan 0.000 0.411 42 K N -0.104 120.292 120.400 -0.007 0.000 2.209 42 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 42 K C 1.843 178.446 176.600 0.005 0.000 1.048 42 K CA 1.785 58.074 56.287 0.004 0.000 0.940 42 K CB -0.334 32.166 32.500 -0.001 0.000 0.729 42 K HN 0.482 nan 8.250 nan 0.000 0.451 43 T N -2.224 112.331 114.554 0.001 0.000 3.100 43 T HA 0.106 4.456 4.350 -0.000 0.000 0.253 43 T C 0.532 175.231 174.700 -0.003 0.000 1.118 43 T CA -0.266 61.835 62.100 0.002 0.000 1.058 43 T CB -0.065 68.806 68.868 0.005 0.000 0.953 43 T HN 0.176 nan 8.240 nan 0.000 0.515 44 R N 0.005 120.501 120.500 -0.007 0.000 3.875 44 R HA -0.131 4.209 4.340 -0.000 0.000 0.321 44 R C 1.026 177.311 176.300 -0.024 0.000 1.196 44 R CA 0.771 56.865 56.100 -0.010 0.000 0.868 44 R CB -2.409 27.890 30.300 -0.001 0.000 1.333 44 R HN 0.428 nan 8.270 nan 0.000 0.522 45 L N -0.502 120.699 121.223 -0.036 0.000 2.141 45 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 45 L C 1.311 178.125 176.870 -0.093 0.000 1.094 45 L CA 1.571 56.374 54.840 -0.061 0.000 0.763 45 L CB -0.277 41.740 42.059 -0.070 0.000 0.908 45 L HN 0.304 nan 8.230 nan 0.000 0.437 46 A N 0.149 122.915 122.820 -0.090 0.000 2.303 46 A HA 0.535 4.855 4.320 -0.000 0.000 0.320 46 A C 0.143 177.690 177.584 -0.062 0.000 1.192 46 A CA -0.237 51.740 52.037 -0.100 0.000 0.821 46 A CB 0.553 19.479 19.000 -0.123 0.000 1.188 46 A HN 0.231 nan 8.150 nan 0.000 0.492 47 T N 1.016 115.542 114.554 -0.047 0.000 3.658 47 T HA 0.475 4.825 4.350 -0.000 0.000 0.245 47 T C -2.426 172.270 174.700 -0.007 0.000 1.292 47 T CA -1.064 61.027 62.100 -0.014 0.000 1.598 47 T CB 0.039 68.907 68.868 -0.001 0.000 0.861 47 T HN 0.518 nan 8.240 nan 0.000 0.663 48 P HA 0.310 nan 4.420 nan 0.000 0.271 48 P C 0.405 177.729 177.300 0.040 0.000 1.218 48 P CA -0.186 62.911 63.100 -0.005 0.000 0.780 48 P CB 1.534 33.204 31.700 -0.049 0.000 0.901 49 E N -0.181 120.051 120.200 0.052 0.000 2.318 49 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 49 E C 0.192 176.668 176.600 -0.207 0.000 0.998 49 E CA 0.612 56.989 56.400 -0.038 0.000 0.859 49 E CB 0.084 29.758 29.700 -0.042 0.000 0.812 49 E HN 0.542 nan 8.360 nan 0.000 0.492 50 H N -0.372 118.805 119.070 0.178 0.000 2.771 50 H HA 0.372 4.928 4.556 -0.000 0.000 0.361 50 H C -0.728 174.691 175.328 0.151 0.000 1.108 50 H CA -0.548 55.650 56.048 0.249 0.000 1.201 50 H CB 1.648 31.529 29.762 0.197 0.000 1.681 50 H HN -0.077 nan 8.280 nan 0.000 0.534 51 L N 2.557 123.979 121.223 0.332 0.000 2.322 51 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 51 L C -0.149 176.831 176.870 0.184 0.000 1.014 51 L CA -1.094 53.836 54.840 0.151 0.000 0.815 51 L CB 2.095 44.161 42.059 0.011 0.000 1.247 51 L HN 0.257 nan 8.230 nan 0.000 0.421 52 V N 1.945 121.898 119.914 0.065 0.000 2.259 52 V HA 0.148 4.268 4.120 -0.000 0.000 0.267 52 V C -0.114 175.958 176.094 -0.037 0.000 1.051 52 V CA -0.563 61.738 62.300 0.002 0.000 0.830 52 V CB 1.072 32.872 31.823 -0.039 0.000 1.080 52 V HN 0.618 nan 8.190 nan 0.000 0.467 53 D N 3.780 124.112 120.400 -0.112 0.000 2.383 53 D HA 0.178 4.818 4.640 -0.000 0.000 0.252 53 D C 0.828 177.105 176.300 -0.038 0.000 1.166 53 D CA -0.013 53.953 54.000 -0.057 0.000 0.879 53 D CB 1.621 42.365 40.800 -0.092 0.000 1.164 53 D HN 0.439 nan 8.370 nan 0.000 0.462 54 L N 3.665 124.888 121.223 0.000 0.000 2.612 54 L HA 0.115 4.455 4.340 -0.000 0.000 0.230 54 L C 2.036 178.914 176.870 0.013 0.000 1.140 54 L CA -0.307 54.534 54.840 0.001 0.000 0.896 54 L CB -0.176 41.885 42.059 0.004 0.000 1.065 54 L HN 0.186 nan 8.230 nan 0.000 0.447 55 R N 1.183 121.700 120.500 0.029 0.000 2.117 55 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 55 R C 1.219 177.537 176.300 0.030 0.000 1.143 55 R CA 1.495 57.620 56.100 0.042 0.000 0.968 55 R CB -0.331 30.012 30.300 0.071 0.000 0.863 55 R HN 0.270 nan 8.270 nan 0.000 0.444 56 D N -0.679 119.733 120.400 0.020 0.000 2.328 56 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 56 D C -0.186 176.119 176.300 0.009 0.000 1.072 56 D CA 0.231 54.241 54.000 0.016 0.000 0.850 56 D CB 0.247 41.056 40.800 0.014 0.000 0.922 56 D HN 0.240 nan 8.370 nan 0.000 0.516 57 I N 0.912 121.485 120.570 0.006 0.000 2.313 57 I HA 0.172 4.342 4.170 -0.000 0.000 0.286 57 I C 1.766 177.884 176.117 0.003 0.000 1.091 57 I CA -0.493 60.808 61.300 0.001 0.000 1.216 57 I CB 1.387 39.385 38.000 -0.003 0.000 1.434 57 I HN -0.140 nan 8.210 nan 0.000 0.487 58 G N 3.569 112.370 108.800 0.003 0.000 2.450 58 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 58 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 58 G C 1.031 175.931 174.900 0.000 0.000 1.130 58 G CA 0.524 45.626 45.100 0.004 0.000 0.760 58 G HN 0.500 nan 8.290 nan 0.000 0.557 59 D N 0.169 120.567 120.400 -0.003 0.000 2.371 59 D HA 0.015 4.654 4.640 -0.000 0.000 0.221 59 D C 2.255 178.551 176.300 -0.006 0.000 0.986 59 D CA 0.210 54.207 54.000 -0.005 0.000 0.899 59 D CB 0.078 40.874 40.800 -0.007 0.000 0.902 59 D HN 0.320 nan 8.370 nan 0.000 0.530 60 L N -0.031 121.189 121.223 -0.005 0.000 2.558 60 L HA 0.065 4.405 4.340 -0.000 0.000 0.225 60 L C 0.341 177.208 176.870 -0.006 0.000 1.128 60 L CA 0.134 54.969 54.840 -0.008 0.000 0.868 60 L CB 0.437 42.491 42.059 -0.008 0.000 1.006 60 L HN -0.212 nan 8.230 nan 0.000 0.454 61 V N -0.040 119.874 119.914 -0.001 0.000 2.435 61 V HA 0.864 4.984 4.120 -0.000 0.000 0.290 61 V C 0.290 176.385 176.094 0.001 0.000 1.030 61 V CA -0.489 61.813 62.300 0.004 0.000 0.881 61 V CB 1.203 33.033 31.823 0.011 0.000 0.983 61 V HN 0.289 nan 8.190 nan 0.000 0.445 62 G N 4.186 112.988 108.800 0.003 0.000 2.312 62 G HA2 0.270 4.230 3.960 -0.000 0.000 0.347 62 G HA3 0.270 4.230 3.960 -0.000 0.000 0.347 62 G C -1.686 173.217 174.900 0.006 0.000 1.564 62 G CA -0.898 44.203 45.100 0.001 0.000 0.981 62 G HN 0.606 nan 8.290 nan 0.000 0.678 63 I N 1.324 121.899 120.570 0.008 0.000 2.439 63 I HA 0.634 4.804 4.170 -0.000 0.000 0.285 63 I C 0.288 176.406 176.117 0.002 0.000 1.021 63 I CA -0.788 60.533 61.300 0.035 0.000 1.091 63 I CB 2.022 40.069 38.000 0.079 0.000 1.242 63 I HN 0.767 nan 8.210 nan 0.000 0.439 64 R N 4.303 124.813 120.500 0.017 0.000 2.740 64 R HA 0.597 4.937 4.340 -0.000 0.000 0.273 64 R C -1.377 174.953 176.300 0.049 0.000 0.998 64 R CA -0.896 55.178 56.100 -0.043 0.000 0.900 64 R CB 2.319 32.588 30.300 -0.052 0.000 1.223 64 R HN 0.505 nan 8.270 nan 0.000 0.466 65 E N 1.589 121.802 120.200 0.021 0.000 2.197 65 E HA 0.147 4.497 4.350 -0.000 0.000 0.281 65 E C -1.268 175.358 176.600 0.045 0.000 0.995 65 E CA -0.498 55.980 56.400 0.131 0.000 0.808 65 E CB 1.461 31.345 29.700 0.307 0.000 1.093 65 E HN 0.606 nan 8.360 nan 0.000 0.394 66 E N 3.622 123.849 120.200 0.045 0.000 2.281 66 E HA 0.375 4.725 4.350 -0.000 0.000 0.266 66 E C 0.227 176.839 176.600 0.021 0.000 0.893 66 E CA 0.022 56.435 56.400 0.020 0.000 0.798 66 E CB 1.021 30.727 29.700 0.011 0.000 1.245 66 E HN 0.824 nan 8.360 nan 0.000 0.410 67 G N 3.256 112.066 108.800 0.016 0.000 2.660 67 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.321 67 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.321 67 G C 0.799 175.710 174.900 0.019 0.000 1.246 67 G CA 0.950 46.058 45.100 0.014 0.000 1.000 67 G HN 0.829 nan 8.290 nan 0.000 0.550 68 T N -1.345 113.214 114.554 0.009 0.000 3.163 68 T HA 0.457 4.807 4.350 -0.000 0.000 0.252 68 T C 0.051 174.751 174.700 -0.001 0.000 1.056 68 T CA 0.921 63.023 62.100 0.004 0.000 0.947 68 T CB 0.186 69.050 68.868 -0.006 0.000 1.016 68 T HN 0.532 nan 8.240 nan 0.000 0.554 69 D N 0.840 121.246 120.400 0.011 0.000 2.433 69 D HA 0.484 5.124 4.640 -0.000 0.000 0.236 69 D C -0.801 175.523 176.300 0.040 0.000 1.026 69 D CA -0.563 53.443 54.000 0.010 0.000 0.884 69 D CB 2.728 43.531 40.800 0.005 0.000 1.384 69 D HN -0.004 nan 8.370 nan 0.000 0.477 70 V N 1.371 121.308 119.914 0.038 0.000 2.407 70 V HA 0.253 4.373 4.120 -0.000 0.000 0.278 70 V C 0.096 176.221 176.094 0.051 0.000 1.037 70 V CA -0.607 61.740 62.300 0.078 0.000 0.900 70 V CB 1.655 33.525 31.823 0.077 0.000 0.983 70 V HN 0.270 nan 8.190 nan 0.000 0.459 71 V N 6.834 126.780 119.914 0.053 0.000 2.384 71 V HA 0.499 4.619 4.120 -0.000 0.000 0.287 71 V C -0.163 175.947 176.094 0.027 0.000 1.020 71 V CA -0.369 61.948 62.300 0.029 0.000 0.850 71 V CB 1.533 33.366 31.823 0.017 0.000 0.987 71 V HN 0.654 nan 8.190 nan 0.000 0.436 72 I N 4.044 124.623 120.570 0.015 0.000 2.355 72 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 72 I C 1.083 177.194 176.117 -0.011 0.000 0.999 72 I CA -0.446 60.858 61.300 0.007 0.000 1.163 72 I CB 1.668 39.670 38.000 0.003 0.000 1.316 72 I HN 0.715 nan 8.210 nan 0.000 0.454 73 G N 3.691 112.485 108.800 -0.010 0.000 2.414 73 G HA2 0.232 4.192 3.960 -0.000 0.000 0.236 73 G HA3 0.232 4.192 3.960 -0.000 0.000 0.236 73 G C 1.040 175.922 174.900 -0.029 0.000 1.293 73 G CA 0.164 45.254 45.100 -0.018 0.000 0.869 73 G HN 0.877 nan 8.290 nan 0.000 0.556 74 A N 2.957 125.752 122.820 -0.043 0.000 1.978 74 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 74 A C 2.132 179.696 177.584 -0.034 0.000 1.170 74 A CA 1.306 53.308 52.037 -0.058 0.000 0.636 74 A CB -0.159 18.802 19.000 -0.066 0.000 0.810 74 A HN 0.544 nan 8.150 nan 0.000 0.448 75 M N 0.619 120.209 119.600 -0.017 0.000 2.494 75 M HA 0.058 4.538 4.480 -0.000 0.000 0.232 75 M C -0.023 176.280 176.300 0.007 0.000 1.137 75 M CA 0.409 55.709 55.300 -0.001 0.000 1.012 75 M CB -1.035 31.569 32.600 0.006 0.000 1.567 75 M HN 0.168 nan 8.290 nan 0.000 0.486 76 T N 2.425 116.979 114.554 0.000 0.000 2.853 76 T HA 0.159 4.509 4.350 -0.000 0.000 0.298 76 T C 0.956 175.661 174.700 0.009 0.000 0.978 76 T CA 0.020 62.124 62.100 0.008 0.000 1.152 76 T CB 0.585 69.454 68.868 0.002 0.000 0.914 76 T HN 0.459 nan 8.240 nan 0.000 0.539 77 T N 1.978 116.548 114.554 0.026 0.000 2.874 77 T HA 0.198 4.548 4.350 -0.000 0.000 0.281 77 T C 1.407 176.114 174.700 0.011 0.000 0.994 77 T CA -0.978 61.138 62.100 0.027 0.000 1.015 77 T CB 0.952 69.856 68.868 0.060 0.000 1.028 77 T HN 0.395 nan 8.240 nan 0.000 0.523 78 Q N 0.403 120.199 119.800 -0.007 0.000 2.096 78 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 78 Q C 2.041 178.015 176.000 -0.042 0.000 0.982 78 Q CA 2.286 58.069 55.803 -0.034 0.000 0.850 78 Q CB -0.853 27.856 28.738 -0.048 0.000 0.901 78 Q HN 1.013 nan 8.270 nan 0.000 0.422 79 H N 0.680 119.665 119.070 -0.141 0.000 2.352 79 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 79 H C 1.884 177.150 175.328 -0.103 0.000 1.097 79 H CA 2.050 57.982 56.048 -0.193 0.000 1.311 79 H CB -0.012 29.549 29.762 -0.334 0.000 1.377 79 H HN 0.271 nan 8.280 nan 0.000 0.504 80 A N 0.637 123.481 122.820 0.039 0.000 1.902 80 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 80 A C 2.515 180.064 177.584 -0.058 0.000 1.181 80 A CA 1.582 53.618 52.037 -0.001 0.000 0.623 80 A CB -0.868 18.162 19.000 0.050 0.000 0.818 80 A HN 0.492 nan 8.150 nan 0.000 0.443 81 L N -0.712 120.478 121.223 -0.056 0.000 2.012 81 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 81 L C 2.486 179.302 176.870 -0.091 0.000 1.073 81 L CA 1.462 56.267 54.840 -0.059 0.000 0.748 81 L CB -0.595 41.430 42.059 -0.057 0.000 0.891 81 L HN 0.365 nan 8.230 nan 0.000 0.431 82 I N -0.051 120.437 120.570 -0.138 0.000 2.286 82 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 82 I C 2.412 178.430 176.117 -0.165 0.000 1.115 82 I CA 1.445 62.650 61.300 -0.157 0.000 1.392 82 I CB -0.654 37.227 38.000 -0.198 0.000 1.065 82 I HN 0.272 nan 8.210 nan 0.000 0.418 83 G N -0.636 108.036 108.800 -0.213 0.000 2.744 83 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.211 83 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.211 83 G C 0.818 175.673 174.900 -0.075 0.000 1.143 83 G CA 0.040 45.035 45.100 -0.174 0.000 0.788 83 G HN 0.295 nan 8.290 nan 0.000 0.534 84 S N 0.712 116.383 115.700 -0.048 0.000 2.422 84 S HA 0.193 4.663 4.470 -0.000 0.000 0.283 84 S C 0.832 175.442 174.600 0.017 0.000 1.163 84 S CA -0.600 57.605 58.200 0.010 0.000 1.054 84 S CB 0.545 63.768 63.200 0.039 0.000 0.967 84 S HN 0.184 nan 8.310 nan 0.000 0.499 85 D N 3.992 124.415 120.400 0.037 0.000 2.269 85 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 85 D C 1.259 177.598 176.300 0.064 0.000 0.963 85 D CA 0.679 54.698 54.000 0.032 0.000 0.864 85 D CB -0.149 40.669 40.800 0.030 0.000 0.936 85 D HN 0.707 nan 8.370 nan 0.000 0.505 86 F N 1.335 121.267 119.950 -0.030 0.000 2.134 86 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 86 F C 2.038 177.817 175.800 -0.035 0.000 1.097 86 F CA 1.080 59.064 58.000 -0.027 0.000 1.264 86 F CB -0.238 38.748 39.000 -0.023 0.000 1.001 86 F HN -0.112 nan 8.300 nan 0.000 0.479 87 L N -0.393 120.791 121.223 -0.064 0.000 2.141 87 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 87 L C 2.642 179.392 176.870 -0.199 0.000 1.094 87 L CA 1.101 55.837 54.840 -0.174 0.000 0.763 87 L CB -0.862 41.164 42.059 -0.054 0.000 0.908 87 L HN 0.272 nan 8.230 nan 0.000 0.437 88 A N -0.386 122.352 122.820 -0.137 0.000 2.015 88 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 88 A C 2.397 179.880 177.584 -0.169 0.000 1.163 88 A CA 1.513 53.469 52.037 -0.136 0.000 0.646 88 A CB -0.405 18.546 19.000 -0.082 0.000 0.806 88 A HN 0.445 nan 8.150 nan 0.000 0.448 89 A N -0.753 121.953 122.820 -0.190 0.000 1.898 89 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 89 A C 2.100 179.551 177.584 -0.222 0.000 1.183 89 A CA 1.406 53.335 52.037 -0.181 0.000 0.622 89 A CB -0.126 18.777 19.000 -0.162 0.000 0.824 89 A HN 0.296 nan 8.150 nan 0.000 0.444 90 K N -1.206 118.988 120.400 -0.343 0.000 2.244 90 K HA 0.334 4.654 4.320 -0.000 0.000 0.200 90 K C 0.056 176.546 176.600 -0.184 0.000 1.052 90 K CA 0.559 56.664 56.287 -0.303 0.000 0.980 90 K CB 0.169 32.349 32.500 -0.532 0.000 0.838 90 K HN 0.393 nan 8.250 nan 0.000 0.481 91 L N 2.514 123.605 121.223 -0.220 0.000 2.625 91 L HA 0.193 4.533 4.340 -0.000 0.000 0.255 91 L C -1.950 174.783 176.870 -0.228 0.000 1.493 91 L CA -0.966 53.770 54.840 -0.174 0.000 0.796 91 L CB 1.840 43.812 42.059 -0.145 0.000 1.064 91 L HN -0.122 nan 8.230 nan 0.000 0.516 92 P HA -0.150 nan 4.420 nan 0.000 0.225 92 P C 1.595 178.690 177.300 -0.342 0.000 1.148 92 P CA 1.015 63.850 63.100 -0.442 0.000 0.779 92 P CB 0.647 31.921 31.700 -0.710 0.000 0.780 93 I N -0.606 119.780 120.570 -0.308 0.000 2.454 93 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 93 I C 2.129 178.242 176.117 -0.006 0.000 1.156 93 I CA 1.027 62.342 61.300 0.026 0.000 1.433 93 I CB -0.140 37.950 38.000 0.149 0.000 1.082 93 I HN -0.193 nan 8.210 nan 0.000 0.432 94 I N 0.288 120.817 120.570 -0.067 0.000 2.202 94 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 94 I C 2.688 178.757 176.117 -0.080 0.000 1.091 94 I CA 1.118 62.373 61.300 -0.075 0.000 1.368 94 I CB -0.546 37.410 38.000 -0.074 0.000 1.058 94 I HN 0.204 nan 8.210 nan 0.000 0.410 95 R N 1.276 121.731 120.500 -0.074 0.000 2.103 95 R HA -0.271 4.069 4.340 -0.000 0.000 0.242 95 R C 2.218 178.493 176.300 -0.042 0.000 1.142 95 R CA 2.207 58.268 56.100 -0.065 0.000 0.960 95 R CB -0.264 29.998 30.300 -0.063 0.000 0.858 95 R HN 0.409 nan 8.270 nan 0.000 0.439 96 E N -0.749 119.451 120.200 0.001 0.000 2.077 96 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 96 E C 1.443 178.041 176.600 -0.004 0.000 0.989 96 E CA 1.896 58.324 56.400 0.045 0.000 0.800 96 E CB 0.040 29.829 29.700 0.149 0.000 0.746 96 E HN 0.354 nan 8.360 nan 0.000 0.452 97 T N -0.081 114.418 114.554 -0.093 0.000 2.737 97 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 97 T C 2.084 176.645 174.700 -0.231 0.000 1.038 97 T CA 1.259 63.162 62.100 -0.328 0.000 1.144 97 T CB -0.260 68.284 68.868 -0.541 0.000 0.866 97 T HN 0.085 nan 8.240 nan 0.000 0.434 98 S N 1.582 117.188 115.700 -0.157 0.000 2.383 98 S HA 0.004 4.474 4.470 -0.000 0.000 0.229 98 S C 1.968 176.514 174.600 -0.091 0.000 1.030 98 S CA 0.868 58.997 58.200 -0.118 0.000 1.002 98 S CB -0.536 62.604 63.200 -0.100 0.000 0.829 98 S HN 0.352 nan 8.310 nan 0.000 0.467 99 L N 0.738 121.918 121.223 -0.072 0.000 2.353 99 L HA -0.005 4.335 4.340 -0.000 0.000 0.220 99 L C 1.448 178.299 176.870 -0.033 0.000 1.133 99 L CA 0.741 55.551 54.840 -0.049 0.000 0.798 99 L CB -0.361 41.678 42.059 -0.033 0.000 0.922 99 L HN 0.295 nan 8.230 nan 0.000 0.445 100 L N -0.638 120.565 121.223 -0.033 0.000 2.607 100 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 100 L C 0.426 177.281 176.870 -0.026 0.000 1.123 100 L CA -0.087 54.751 54.840 -0.003 0.000 0.890 100 L CB 0.271 42.368 42.059 0.064 0.000 1.103 100 L HN 0.107 nan 8.230 nan 0.000 0.468 101 I N 0.349 120.885 120.570 -0.057 0.000 2.321 101 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 101 I C 1.074 177.149 176.117 -0.069 0.000 0.998 101 I CA -0.269 60.991 61.300 -0.066 0.000 1.227 101 I CB 1.237 39.197 38.000 -0.067 0.000 1.368 101 I HN 0.211 nan 8.210 nan 0.000 0.466 102 A N 5.893 128.656 122.820 -0.096 0.000 5.382 102 A HA -0.301 4.019 4.320 -0.000 0.000 0.307 102 A C -0.148 177.405 177.584 -0.052 0.000 1.937 102 A CA 1.645 53.630 52.037 -0.086 0.000 0.715 102 A CB -1.218 17.747 19.000 -0.058 0.000 1.293 102 A HN 0.968 nan 8.150 nan 0.000 0.374 103 D N -2.920 117.461 120.400 -0.031 0.000 2.677 103 D HA 0.621 5.261 4.640 -0.000 0.000 0.298 103 D C -2.393 173.901 176.300 -0.011 0.000 1.250 103 D CA -0.530 53.462 54.000 -0.014 0.000 0.888 103 D CB 0.221 41.023 40.800 0.003 0.000 1.397 103 D HN 0.133 nan 8.370 nan 0.000 0.461 104 P HA -0.098 nan 4.420 nan 0.000 0.216 104 P C 1.167 178.504 177.300 0.061 0.000 1.153 104 P CA 1.651 64.750 63.100 -0.000 0.000 0.848 104 P CB 0.185 31.914 31.700 0.050 0.000 0.787 105 Q N -0.672 119.194 119.800 0.109 0.000 2.050 105 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 105 Q C 2.151 178.171 176.000 0.034 0.000 0.980 105 Q CA 1.382 57.269 55.803 0.140 0.000 0.840 105 Q CB -0.911 27.892 28.738 0.109 0.000 0.898 105 Q HN 0.257 nan 8.270 nan 0.000 0.424 106 I N 0.025 120.588 120.570 -0.011 0.000 2.315 106 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 106 I C 2.102 178.123 176.117 -0.160 0.000 1.117 106 I CA 1.015 62.236 61.300 -0.132 0.000 1.404 106 I CB -0.189 37.824 38.000 0.021 0.000 1.071 106 I HN 0.130 nan 8.210 nan 0.000 0.419 107 R N -0.439 120.009 120.500 -0.088 0.000 2.148 107 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 107 R C 2.129 178.378 176.300 -0.084 0.000 1.103 107 R CA 1.098 57.142 56.100 -0.092 0.000 0.983 107 R CB -0.267 29.973 30.300 -0.100 0.000 0.874 107 R HN 0.309 nan 8.270 nan 0.000 0.451 108 Y N -0.203 120.041 120.300 -0.093 0.000 2.352 108 Y HA -0.095 4.455 4.550 -0.000 0.000 0.292 108 Y C 2.212 178.033 175.900 -0.131 0.000 1.136 108 Y CA 1.129 59.149 58.100 -0.133 0.000 1.227 108 Y CB 0.196 38.547 38.460 -0.182 0.000 0.991 108 Y HN -0.029 nan 8.280 nan 0.000 0.545 109 M N -1.697 117.864 119.600 -0.065 0.000 2.691 109 M HA 0.247 4.727 4.480 -0.000 0.000 0.261 109 M C 1.306 177.549 176.300 -0.095 0.000 1.227 109 M CA 0.455 55.680 55.300 -0.126 0.000 1.197 109 M CB -1.043 31.359 32.600 -0.330 0.000 1.294 109 M HN 0.024 nan 8.290 nan 0.000 0.508 110 G N 1.702 110.420 108.800 -0.137 0.000 2.483 110 G HA2 0.348 4.308 3.960 -0.000 0.000 0.248 110 G HA3 0.348 4.308 3.960 -0.000 0.000 0.248 110 G C -0.043 174.852 174.900 -0.008 0.000 1.248 110 G CA -0.094 44.984 45.100 -0.036 0.000 0.838 110 G HN 0.384 nan 8.290 nan 0.000 0.566 111 T N -0.009 114.552 114.554 0.012 0.000 2.940 111 T HA 0.402 4.752 4.350 -0.000 0.000 0.288 111 T C 1.484 176.179 174.700 -0.008 0.000 1.033 111 T CA -0.835 61.267 62.100 0.003 0.000 1.033 111 T CB 1.731 70.603 68.868 0.008 0.000 1.079 111 T HN 0.344 nan 8.240 nan 0.000 0.496 112 I N 1.297 121.853 120.570 -0.023 0.000 2.226 112 I HA 0.017 4.187 4.170 -0.000 0.000 0.245 112 I C 2.372 178.448 176.117 -0.068 0.000 1.100 112 I CA 1.945 63.221 61.300 -0.041 0.000 1.374 112 I CB -0.723 37.250 38.000 -0.045 0.000 1.057 112 I HN 0.937 nan 8.210 nan 0.000 0.413 113 G N -0.127 108.625 108.800 -0.080 0.000 2.418 113 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 113 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 113 G C 1.596 176.453 174.900 -0.071 0.000 1.158 113 G CA 0.673 45.700 45.100 -0.122 0.000 0.771 113 G HN 0.535 nan 8.290 nan 0.000 0.545 114 G N 0.442 109.232 108.800 -0.017 0.000 2.432 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 114 G C 1.683 176.611 174.900 0.047 0.000 1.135 114 G CA 1.007 46.122 45.100 0.025 0.000 0.767 114 G HN 0.456 nan 8.290 nan 0.000 0.550 115 N N 1.031 119.751 118.700 0.033 0.000 2.244 115 N HA -0.031 4.709 4.740 -0.000 0.000 0.183 115 N C 2.396 177.953 175.510 0.077 0.000 1.016 115 N CA 1.153 54.236 53.050 0.056 0.000 0.866 115 N CB -0.051 38.454 38.487 0.031 0.000 0.980 115 N HN 0.265 nan 8.380 nan 0.000 0.430 116 A N 0.207 123.041 122.820 0.024 0.000 1.975 116 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 116 A C 2.122 179.798 177.584 0.153 0.000 1.170 116 A CA 1.149 53.218 52.037 0.053 0.000 0.656 116 A CB -0.310 18.519 19.000 -0.284 0.000 0.821 116 A HN 0.351 nan 8.150 nan 0.000 0.449 117 A N -0.180 122.681 122.820 0.070 0.000 2.132 117 A HA -0.017 4.303 4.320 -0.000 0.000 0.213 117 A C 1.819 179.543 177.584 0.232 0.000 1.154 117 A CA 0.930 53.075 52.037 0.181 0.000 0.753 117 A CB -0.712 18.333 19.000 0.075 0.000 0.826 117 A HN 0.652 nan 8.150 nan 0.000 0.469 118 N N 0.211 119.028 118.700 0.194 0.000 2.137 118 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 118 N C 1.442 177.084 175.510 0.219 0.000 1.017 118 N CA 1.643 54.806 53.050 0.189 0.000 0.859 118 N CB -0.248 38.330 38.487 0.151 0.000 1.002 118 N HN 0.576 nan 8.380 nan 0.000 0.428 119 G N 0.763 109.712 108.800 0.248 0.000 2.189 119 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 119 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 119 G C -0.110 174.679 174.900 -0.185 0.000 0.975 119 G CA 0.514 45.708 45.100 0.157 0.000 0.644 119 G HN 0.606 nan 8.290 nan 0.000 0.537 120 D N 1.167 121.403 120.400 -0.273 0.000 2.382 120 D HA 0.247 4.887 4.640 -0.000 0.000 0.259 120 D C -0.253 175.892 176.300 -0.258 0.000 1.224 120 D CA -1.235 52.499 54.000 -0.444 0.000 0.894 120 D CB 1.231 41.830 40.800 -0.335 0.000 1.127 120 D HN 0.192 nan 8.370 nan 0.000 0.487 121 P HA -0.041 nan 4.420 nan 0.000 0.228 121 P C 1.254 178.478 177.300 -0.126 0.000 1.151 121 P CA 0.460 63.469 63.100 -0.151 0.000 0.770 121 P CB 0.160 31.789 31.700 -0.118 0.000 0.786 122 G N -0.246 108.422 108.800 -0.220 0.000 2.443 122 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 122 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 122 G C 0.747 175.710 174.900 0.104 0.000 1.131 122 G CA -0.083 44.928 45.100 -0.149 0.000 0.775 122 G HN 0.352 nan 8.290 nan 0.000 0.547 123 N N 0.800 119.529 118.700 0.048 0.000 2.458 123 N HA 0.034 4.774 4.740 -0.000 0.000 0.258 123 N C 0.270 175.839 175.510 0.098 0.000 1.219 123 N CA -0.226 52.903 53.050 0.132 0.000 0.902 123 N CB 0.811 39.347 38.487 0.082 0.000 1.076 123 N HN 0.055 nan 8.380 nan 0.000 0.455 124 D N 1.879 122.340 120.400 0.101 0.000 2.162 124 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 124 D C 1.766 178.072 176.300 0.011 0.000 0.967 124 D CA 1.109 55.155 54.000 0.075 0.000 0.840 124 D CB 0.159 40.940 40.800 -0.032 0.000 0.972 124 D HN 0.556 nan 8.370 nan 0.000 0.482 125 M N 0.429 120.023 119.600 -0.010 0.000 2.159 125 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 125 M C -0.727 175.607 176.300 0.058 0.000 1.063 125 M CA 1.225 56.524 55.300 -0.001 0.000 1.110 125 M CB -1.978 30.623 32.600 0.002 0.000 1.374 125 M HN -0.085 nan 8.290 nan 0.000 0.411 126 P HA -0.141 nan 4.420 nan 0.000 0.214 126 P C 1.336 178.637 177.300 0.001 0.000 1.163 126 P CA 2.240 65.332 63.100 -0.013 0.000 0.889 126 P CB -0.148 31.307 31.700 -0.409 0.000 0.790 127 A N -1.270 121.555 122.820 0.009 0.000 2.014 127 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 127 A C 2.096 179.768 177.584 0.146 0.000 1.163 127 A CA 1.096 53.181 52.037 0.080 0.000 0.652 127 A CB -1.568 17.492 19.000 0.100 0.000 0.808 127 A HN 0.143 nan 8.150 nan 0.000 0.449 128 L N -0.815 120.509 121.223 0.168 0.000 2.046 128 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 128 L C 2.247 179.177 176.870 0.099 0.000 1.077 128 L CA 2.005 56.940 54.840 0.158 0.000 0.747 128 L CB -0.465 41.643 42.059 0.082 0.000 0.896 128 L HN 0.287 nan 8.230 nan 0.000 0.432 129 M N -1.020 118.637 119.600 0.096 0.000 2.213 129 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 129 M C 2.229 178.529 176.300 -0.001 0.000 1.062 129 M CA 1.503 56.853 55.300 0.084 0.000 1.105 129 M CB -1.173 31.556 32.600 0.215 0.000 1.385 129 M HN 0.454 nan 8.290 nan 0.000 0.417 130 Q N -0.994 118.815 119.800 0.015 0.000 2.079 130 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 130 Q C 2.464 178.393 176.000 -0.118 0.000 0.974 130 Q CA 1.684 57.439 55.803 -0.079 0.000 0.840 130 Q CB -0.451 28.318 28.738 0.051 0.000 0.898 130 Q HN 0.658 nan 8.270 nan 0.000 0.430 131 C N 0.919 120.272 119.300 0.089 0.000 2.398 131 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 131 C C 2.366 177.387 174.990 0.052 0.000 1.222 131 C CA 0.865 59.978 59.018 0.157 0.000 1.746 131 C CB -0.976 26.873 27.740 0.182 0.000 2.039 131 C HN 0.476 nan 8.230 nan 0.000 0.470 132 L N 0.835 122.059 121.223 0.001 0.000 2.478 132 L HA 0.191 4.531 4.340 -0.000 0.000 0.223 132 L C 1.870 178.679 176.870 -0.102 0.000 1.140 132 L CA 0.947 55.766 54.840 -0.036 0.000 0.842 132 L CB -0.867 41.178 42.059 -0.024 0.000 0.953 132 L HN 0.656 nan 8.230 nan 0.000 0.452 133 G N 0.878 109.566 108.800 -0.188 0.000 2.272 133 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.280 133 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.280 133 G C 0.355 175.140 174.900 -0.192 0.000 1.067 133 G CA 0.120 45.061 45.100 -0.265 0.000 0.902 133 G HN 0.511 nan 8.290 nan 0.000 0.500 134 A N -0.584 122.141 122.820 -0.159 0.000 2.366 134 A HA 0.866 5.186 4.320 -0.000 0.000 0.249 134 A C 0.825 178.290 177.584 -0.198 0.000 1.084 134 A CA 0.832 52.803 52.037 -0.111 0.000 0.794 134 A CB 0.822 19.823 19.000 0.001 0.000 1.034 134 A HN 2.211 nan 8.150 nan 0.000 0.491 135 A N 0.754 123.506 122.820 -0.114 0.000 2.342 135 A HA 0.661 4.981 4.320 -0.000 0.000 0.323 135 A C -1.339 176.275 177.584 0.050 0.000 1.125 135 A CA -0.469 51.491 52.037 -0.128 0.000 0.785 135 A CB 0.560 19.515 19.000 -0.076 0.000 1.221 135 A HN 0.645 nan 8.150 nan 0.000 0.463 136 Y N 1.075 121.293 120.300 -0.136 0.000 2.326 136 Y HA 0.358 4.908 4.550 -0.000 0.000 0.337 136 Y C 0.516 176.355 175.900 -0.101 0.000 1.023 136 Y CA -1.164 56.832 58.100 -0.173 0.000 1.143 136 Y CB 0.862 39.101 38.460 -0.369 0.000 1.183 136 Y HN 0.655 nan 8.280 nan 0.000 0.485 137 E N 4.499 124.747 120.200 0.079 0.000 2.167 137 E HA 0.473 4.823 4.350 -0.000 0.000 0.284 137 E C -1.036 175.579 176.600 0.026 0.000 1.016 137 E CA -0.393 56.030 56.400 0.038 0.000 0.817 137 E CB 1.137 30.847 29.700 0.017 0.000 1.080 137 E HN 0.491 nan 8.360 nan 0.000 0.397 138 L N 2.475 123.722 121.223 0.040 0.000 2.341 138 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 138 L C -0.189 176.697 176.870 0.026 0.000 1.005 138 L CA -0.710 54.155 54.840 0.041 0.000 0.818 138 L CB 2.070 44.177 42.059 0.079 0.000 1.259 138 L HN 0.415 nan 8.230 nan 0.000 0.418 139 T N 1.687 116.251 114.554 0.016 0.000 2.812 139 T HA 0.670 5.020 4.350 -0.000 0.000 0.282 139 T C 0.152 174.856 174.700 0.006 0.000 0.990 139 T CA -0.464 61.641 62.100 0.008 0.000 0.960 139 T CB 1.874 70.743 68.868 0.001 0.000 0.948 139 T HN 0.823 nan 8.240 nan 0.000 0.438 140 G N 2.593 111.397 108.800 0.005 0.000 3.251 140 G HA2 0.623 4.583 3.960 -0.000 0.000 0.248 140 G HA3 0.623 4.583 3.960 -0.000 0.000 0.248 140 G C -1.899 172.998 174.900 -0.005 0.000 1.320 140 G CA -1.214 43.887 45.100 0.000 0.000 0.982 140 G HN 0.375 nan 8.290 nan 0.000 0.575 141 P HA 0.023 nan 4.420 nan 0.000 0.226 141 P C 0.668 177.964 177.300 -0.007 0.000 1.153 141 P CA 0.965 64.058 63.100 -0.010 0.000 0.777 141 P CB 0.379 32.071 31.700 -0.014 0.000 0.794 142 E N -0.212 119.986 120.200 -0.004 0.000 2.465 142 E HA 0.329 4.679 4.350 -0.000 0.000 0.191 142 E C 1.085 177.684 176.600 -0.001 0.000 1.053 142 E CA 0.288 56.687 56.400 -0.002 0.000 0.869 142 E CB 0.134 29.834 29.700 -0.001 0.000 0.977 142 E HN 0.211 nan 8.360 nan 0.000 0.483 143 G N 1.471 110.271 108.800 -0.000 0.000 2.384 143 G HA2 0.011 3.971 3.960 -0.000 0.000 0.204 143 G HA3 0.011 3.971 3.960 -0.000 0.000 0.204 143 G C -0.951 173.951 174.900 0.004 0.000 1.237 143 G CA -0.552 44.549 45.100 0.000 0.000 1.060 143 G HN 0.344 nan 8.290 nan 0.000 0.514 144 A N -0.000 122.823 122.820 0.005 0.000 2.303 144 A HA 0.979 5.299 4.320 -0.000 0.000 0.317 144 A C 0.520 178.112 177.584 0.012 0.000 1.149 144 A CA 0.767 52.809 52.037 0.008 0.000 0.822 144 A CB 0.863 19.867 19.000 0.006 0.000 1.131 144 A HN 1.736 nan 8.150 nan 0.000 0.493 145 R N 0.355 120.866 120.500 0.019 0.000 2.810 145 R HA 0.820 5.160 4.340 -0.000 0.000 0.266 145 R C -1.848 174.469 176.300 0.028 0.000 1.061 145 R CA -0.830 55.282 56.100 0.021 0.000 0.943 145 R CB 1.107 31.422 30.300 0.023 0.000 1.237 145 R HN 0.450 nan 8.270 nan 0.000 0.459 146 I N 1.117 121.701 120.570 0.024 0.000 2.498 146 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 146 I C -0.997 175.133 176.117 0.021 0.000 1.032 146 I CA -1.230 60.083 61.300 0.022 0.000 1.073 146 I CB 2.504 40.505 38.000 0.002 0.000 1.251 146 I HN 0.279 nan 8.210 nan 0.000 0.426 147 V N 4.901 124.833 119.914 0.029 0.000 2.540 147 V HA 0.585 4.705 4.120 -0.000 0.000 0.302 147 V C 0.335 176.358 176.094 -0.119 0.000 1.035 147 V CA -0.776 61.534 62.300 0.016 0.000 0.873 147 V CB 1.780 33.697 31.823 0.157 0.000 0.992 147 V HN 0.840 nan 8.190 nan 0.000 0.428 148 A N 3.383 126.118 122.820 -0.142 0.000 2.462 148 A HA 0.578 4.898 4.320 -0.000 0.000 0.243 148 A C 1.566 178.914 177.584 -0.393 0.000 1.076 148 A CA 0.479 52.363 52.037 -0.254 0.000 0.773 148 A CB 0.456 19.341 19.000 -0.193 0.000 1.010 148 A HN 1.472 nan 8.150 nan 0.000 0.493 149 A N 2.105 124.541 122.820 -0.640 0.000 1.978 149 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 149 A C 2.095 179.609 177.584 -0.117 0.000 1.170 149 A CA 1.696 53.354 52.037 -0.633 0.000 0.636 149 A CB -0.383 18.310 19.000 -0.512 0.000 0.810 149 A HN 0.885 nan 8.150 nan 0.000 0.448 150 R N -0.480 119.923 120.500 -0.162 0.000 2.237 150 R HA -0.068 4.272 4.340 -0.000 0.000 0.219 150 R C 0.258 176.586 176.300 0.047 0.000 1.080 150 R CA 1.242 57.306 56.100 -0.060 0.000 0.995 150 R CB -0.043 30.106 30.300 -0.253 0.000 0.875 150 R HN 0.437 nan 8.270 nan 0.000 0.462 151 D N -1.540 118.866 120.400 0.009 0.000 2.431 151 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 151 D C 0.470 176.802 176.300 0.054 0.000 1.130 151 D CA 0.167 54.189 54.000 0.037 0.000 0.834 151 D CB 0.311 41.111 40.800 0.001 0.000 0.985 151 D HN 0.196 nan 8.370 nan 0.000 0.504 152 Y N 0.034 120.261 120.300 -0.122 0.000 2.503 152 Y HA 0.073 4.623 4.550 -0.000 0.000 0.278 152 Y C -0.356 175.338 175.900 -0.343 0.000 1.111 152 Y CA 0.394 58.319 58.100 -0.292 0.000 1.270 152 Y CB 0.292 38.454 38.460 -0.496 0.000 1.063 152 Y HN -0.211 nan 8.280 nan 0.000 0.548 153 Y N 0.401 120.774 120.300 0.121 0.000 2.328 153 Y HA 0.344 4.894 4.550 -0.000 0.000 0.336 153 Y C 0.631 176.568 175.900 0.060 0.000 0.960 153 Y CA -0.760 57.393 58.100 0.089 0.000 1.134 153 Y CB 1.821 40.372 38.460 0.152 0.000 1.166 153 Y HN -0.093 nan 8.280 nan 0.000 0.464 154 Q N 1.658 121.563 119.800 0.174 0.000 2.353 154 Q HA 0.429 4.769 4.340 -0.000 0.000 0.240 154 Q C 0.703 176.793 176.000 0.149 0.000 0.868 154 Q CA 0.450 56.322 55.803 0.115 0.000 0.944 154 Q CB 1.645 30.401 28.738 0.030 0.000 1.104 154 Q HN 0.925 nan 8.270 nan 0.000 0.531 155 G N -0.644 108.313 108.800 0.262 0.000 2.340 155 G HA2 0.521 4.481 3.960 -0.000 0.000 0.299 155 G HA3 0.521 4.481 3.960 -0.000 0.000 0.299 155 G C -1.589 173.486 174.900 0.290 0.000 1.291 155 G CA -0.483 44.797 45.100 0.300 0.000 0.841 155 G HN 0.078 nan 8.290 nan 0.000 0.500 156 A N -0.833 122.110 122.820 0.205 0.000 2.515 156 A HA 0.506 4.826 4.320 -0.000 0.000 0.263 156 A C 0.396 177.906 177.584 -0.122 0.000 1.096 156 A CA 0.722 52.730 52.037 -0.048 0.000 0.769 156 A CB -1.026 17.942 19.000 -0.054 0.000 1.040 156 A HN 1.743 nan 8.150 nan 0.000 0.505 157 Y N -0.912 119.312 120.300 -0.127 0.000 4.409 157 Y HA -0.255 4.295 4.550 -0.000 0.000 0.228 157 Y C -0.224 175.473 175.900 -0.338 0.000 1.108 157 Y CA 1.424 59.377 58.100 -0.244 0.000 1.955 157 Y CB -2.862 35.380 38.460 -0.364 0.000 1.615 157 Y HN 0.631 nan 8.280 nan 0.000 0.665 158 F N 0.095 120.124 119.950 0.132 0.000 2.445 158 F HA 0.592 5.119 4.527 -0.000 0.000 0.348 158 F C 0.539 176.322 175.800 -0.029 0.000 1.125 158 F CA -0.324 57.705 58.000 0.047 0.000 0.983 158 F CB 1.705 40.728 39.000 0.038 0.000 1.198 158 F HN -0.020 nan 8.300 nan 0.000 0.436 159 T N -0.986 113.578 114.554 0.016 0.000 2.864 159 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 159 T C 0.622 175.072 174.700 -0.416 0.000 1.082 159 T CA -0.484 61.403 62.100 -0.356 0.000 1.009 159 T CB 1.762 70.223 68.868 -0.677 0.000 1.234 159 T HN 0.445 nan 8.240 nan 0.000 0.526 160 A N 0.096 122.473 122.820 -0.738 0.000 2.206 160 A HA 0.329 4.649 4.320 -0.000 0.000 0.211 160 A C 0.984 178.426 177.584 -0.236 0.000 1.158 160 A CA -0.151 51.659 52.037 -0.379 0.000 0.761 160 A CB -0.977 17.867 19.000 -0.261 0.000 0.801 160 A HN 0.818 nan 8.150 nan 0.000 0.473 161 I N 0.401 120.803 120.570 -0.279 0.000 2.813 161 I HA 0.067 4.237 4.170 -0.000 0.000 0.287 161 I C -0.003 176.101 176.117 -0.022 0.000 1.196 161 I CA 0.037 61.319 61.300 -0.030 0.000 1.421 161 I CB 0.548 38.584 38.000 0.060 0.000 1.365 161 I HN 0.213 nan 8.210 nan 0.000 0.591 162 E N 6.962 127.167 120.200 0.009 0.000 2.281 162 E HA 0.476 4.826 4.350 -0.000 0.000 0.257 162 E C -2.367 174.238 176.600 0.008 0.000 0.971 162 E CA -2.093 54.310 56.400 0.004 0.000 0.839 162 E CB 0.621 30.324 29.700 0.006 0.000 1.238 162 E HN 0.308 nan 8.360 nan 0.000 0.412 163 P HA 0.101 nan 4.420 nan 0.000 0.263 163 P C 0.514 177.811 177.300 -0.004 0.000 1.195 163 P CA 0.938 64.037 63.100 -0.001 0.000 0.762 163 P CB 0.237 31.936 31.700 -0.002 0.000 0.799 164 G N 1.932 110.726 108.800 -0.009 0.000 2.176 164 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 164 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 164 G C -0.006 174.889 174.900 -0.008 0.000 0.979 164 G CA -0.293 44.798 45.100 -0.016 0.000 0.641 164 G HN 0.549 nan 8.290 nan 0.000 0.530 165 E N -0.219 119.983 120.200 0.004 0.000 2.231 165 E HA 0.654 5.004 4.350 -0.000 0.000 0.277 165 E C 0.148 176.757 176.600 0.016 0.000 0.999 165 E CA -0.611 55.797 56.400 0.014 0.000 0.827 165 E CB 1.354 31.073 29.700 0.032 0.000 1.101 165 E HN 0.277 nan 8.360 nan 0.000 0.393 166 L N 2.979 124.208 121.223 0.010 0.000 2.325 166 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 166 L C -0.254 176.619 176.870 0.005 0.000 1.023 166 L CA -0.867 53.976 54.840 0.006 0.000 0.811 166 L CB 1.281 43.335 42.059 -0.007 0.000 1.249 166 L HN 0.379 nan 8.230 nan 0.000 0.431 167 L N 2.377 123.594 121.223 -0.009 0.000 2.369 167 L HA 0.121 4.461 4.340 -0.000 0.000 0.279 167 L C 1.168 178.002 176.870 -0.059 0.000 1.108 167 L CA 0.025 54.832 54.840 -0.054 0.000 0.852 167 L CB 1.033 43.008 42.059 -0.140 0.000 1.169 167 L HN 0.887 nan 8.230 nan 0.000 0.452 168 T N 1.252 115.779 114.554 -0.044 0.000 3.039 168 T HA 0.464 4.814 4.350 -0.000 0.000 0.250 168 T C 0.492 175.167 174.700 -0.041 0.000 1.052 168 T CA 0.352 62.432 62.100 -0.034 0.000 1.125 168 T CB 0.358 69.215 68.868 -0.018 0.000 0.908 168 T HN 0.618 nan 8.240 nan 0.000 0.473 169 A N 0.253 123.044 122.820 -0.048 0.000 2.612 169 A HA 0.717 5.037 4.320 -0.000 0.000 0.293 169 A C -1.758 175.803 177.584 -0.040 0.000 1.075 169 A CA -1.009 51.004 52.037 -0.040 0.000 0.680 169 A CB 0.981 19.972 19.000 -0.015 0.000 1.279 169 A HN 0.366 nan 8.150 nan 0.000 0.411 170 I N 1.070 121.626 120.570 -0.024 0.000 2.406 170 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 170 I C 0.231 176.374 176.117 0.042 0.000 0.999 170 I CA -0.419 60.902 61.300 0.035 0.000 1.124 170 I CB 1.806 39.810 38.000 0.008 0.000 1.289 170 I HN 0.703 nan 8.210 nan 0.000 0.441 171 R N 7.533 128.066 120.500 0.055 0.000 2.265 171 R HA 0.642 4.982 4.340 -0.000 0.000 0.328 171 R C -1.351 174.954 176.300 0.009 0.000 0.969 171 R CA -0.440 55.674 56.100 0.024 0.000 0.832 171 R CB 0.823 31.130 30.300 0.012 0.000 1.139 171 R HN 0.617 nan 8.270 nan 0.000 0.457 172 I N 6.855 127.426 120.570 0.001 0.000 2.382 172 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 172 I C -2.164 173.933 176.117 -0.034 0.000 1.002 172 I CA -2.834 58.455 61.300 -0.019 0.000 1.135 172 I CB 2.147 40.138 38.000 -0.016 0.000 1.288 172 I HN 0.419 nan 8.210 nan 0.000 0.448 173 P HA 0.006 nan 4.420 nan 0.000 0.264 173 P C -0.384 176.869 177.300 -0.078 0.000 1.193 173 P CA -0.072 62.994 63.100 -0.057 0.000 0.763 173 P CB 0.472 32.133 31.700 -0.065 0.000 0.810 174 V N 6.876 126.746 119.914 -0.073 0.000 2.455 174 V HA 0.159 4.279 4.120 -0.000 0.000 0.273 174 V C -1.658 174.351 176.094 -0.142 0.000 1.045 174 V CA -1.242 60.994 62.300 -0.106 0.000 0.976 174 V CB 0.185 31.965 31.823 -0.073 0.000 0.993 174 V HN 0.576 nan 8.190 nan 0.000 0.475 175 P HA 0.264 nan 4.420 nan 0.000 0.272 175 P C -2.551 174.646 177.300 -0.172 0.000 1.230 175 P CA -1.180 61.724 63.100 -0.327 0.000 0.788 175 P CB -0.277 30.912 31.700 -0.852 0.000 0.949 176 P HA 0.003 nan 4.420 nan 0.000 0.266 176 P C -0.197 177.187 177.300 0.139 0.000 1.193 176 P CA 0.104 63.223 63.100 0.033 0.000 0.770 176 P CB -0.237 31.489 31.700 0.045 0.000 0.836 177 T N -0.825 113.786 114.554 0.094 0.000 2.934 177 T HA 0.302 4.652 4.350 -0.000 0.000 0.306 177 T C 1.312 176.074 174.700 0.103 0.000 1.042 177 T CA 0.265 62.423 62.100 0.097 0.000 1.145 177 T CB -0.243 68.654 68.868 0.047 0.000 0.982 177 T HN 0.900 nan 8.240 nan 0.000 0.544 178 G N 1.577 110.422 108.800 0.075 0.000 2.179 178 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 178 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 178 G C 0.227 175.158 174.900 0.052 0.000 0.977 178 G CA 0.276 45.400 45.100 0.039 0.000 0.641 178 G HN 1.475 nan 8.290 nan 0.000 0.533 179 H N 0.769 119.878 119.070 0.065 0.000 2.836 179 H HA 0.489 5.045 4.556 -0.000 0.000 0.368 179 H C 0.882 176.307 175.328 0.163 0.000 1.164 179 H CA 0.232 56.334 56.048 0.090 0.000 1.425 179 H CB 0.383 30.192 29.762 0.078 0.000 1.414 179 H HN 0.525 nan 8.280 nan 0.000 0.614 180 G N 1.155 110.039 108.800 0.140 0.000 2.476 180 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 180 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 180 G C -1.421 173.627 174.900 0.246 0.000 1.177 180 G CA -0.444 44.689 45.100 0.055 0.000 0.870 180 G HN 0.833 nan 8.290 nan 0.000 0.528 181 Y N -2.320 117.991 120.300 0.018 0.000 2.604 181 Y HA 0.771 5.321 4.550 -0.000 0.000 0.331 181 Y C -0.496 175.434 175.900 0.050 0.000 1.158 181 Y CA -1.522 56.628 58.100 0.082 0.000 1.056 181 Y CB 1.048 39.576 38.460 0.113 0.000 1.330 181 Y HN 1.227 nan 8.280 nan 0.000 0.457 182 A N 1.617 124.525 122.820 0.146 0.000 2.583 182 A HA 0.587 4.907 4.320 -0.000 0.000 0.298 182 A C -2.819 174.877 177.584 0.187 0.000 1.055 182 A CA -0.714 51.376 52.037 0.088 0.000 0.714 182 A CB 1.056 20.033 19.000 -0.038 0.000 1.277 182 A HN 1.080 nan 8.150 nan 0.000 0.406 183 Y N 0.914 121.254 120.300 0.066 0.000 2.338 183 Y HA 0.628 5.178 4.550 -0.000 0.000 0.328 183 Y C -0.193 175.721 175.900 0.024 0.000 0.965 183 Y CA -0.268 57.861 58.100 0.049 0.000 1.208 183 Y CB 1.581 40.075 38.460 0.057 0.000 1.132 183 Y HN 0.773 nan 8.280 nan 0.000 0.469 184 E N 5.450 125.504 120.200 -0.243 0.000 2.129 184 E HA 0.319 4.669 4.350 -0.000 0.000 0.268 184 E C -1.466 175.006 176.600 -0.212 0.000 0.900 184 E CA -0.643 55.671 56.400 -0.143 0.000 0.755 184 E CB 0.862 30.491 29.700 -0.119 0.000 1.117 184 E HN 0.550 nan 8.360 nan 0.000 0.410 185 K N 4.407 124.773 120.400 -0.058 0.000 2.292 185 K HA 0.464 4.784 4.320 -0.000 0.000 0.257 185 K C -1.530 175.069 176.600 -0.002 0.000 0.940 185 K CA -1.032 55.245 56.287 -0.018 0.000 0.811 185 K CB 0.943 33.524 32.500 0.135 0.000 1.120 185 K HN 0.446 nan 8.250 nan 0.000 0.428 186 L N 5.169 126.383 121.223 -0.014 0.000 2.296 186 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 186 L C -1.214 175.673 176.870 0.029 0.000 1.023 186 L CA 0.174 55.014 54.840 0.001 0.000 0.812 186 L CB 0.799 42.840 42.059 -0.029 0.000 1.223 186 L HN 0.739 nan 8.230 nan 0.000 0.421 187 K N 3.090 123.515 120.400 0.042 0.000 2.533 187 K HA 0.545 4.865 4.320 -0.000 0.000 0.272 187 K C -0.207 176.424 176.600 0.052 0.000 0.985 187 K CA -0.898 55.419 56.287 0.051 0.000 0.876 187 K CB 1.561 34.086 32.500 0.040 0.000 1.452 187 K HN 0.441 nan 8.250 nan 0.000 0.439 188 R N 0.182 120.714 120.500 0.053 0.000 2.153 188 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 188 R C -0.040 176.279 176.300 0.031 0.000 1.072 188 R CA 1.222 57.350 56.100 0.047 0.000 0.990 188 R CB -0.052 30.278 30.300 0.050 0.000 0.889 188 R HN 0.723 nan 8.270 nan 0.000 0.452 189 K N -0.984 119.429 120.400 0.022 0.000 2.711 189 K HA 0.189 4.509 4.320 -0.000 0.000 0.294 189 K C -0.934 175.666 176.600 0.001 0.000 1.037 189 K CA -0.964 55.330 56.287 0.013 0.000 0.858 189 K CB 0.723 33.230 32.500 0.012 0.000 1.521 189 K HN -0.294 nan 8.250 nan 0.000 0.386 190 I N 1.619 122.188 120.570 -0.002 0.000 2.989 190 I HA -0.096 4.074 4.170 -0.000 0.000 0.311 190 I C 1.504 177.603 176.117 -0.031 0.000 1.221 190 I CA 2.571 63.863 61.300 -0.013 0.000 1.449 190 I CB -0.674 37.322 38.000 -0.006 0.000 1.325 190 I HN 1.088 nan 8.210 nan 0.000 0.557 191 G N 4.695 113.459 108.800 -0.059 0.000 2.199 191 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 191 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 191 G C 0.168 174.954 174.900 -0.189 0.000 0.982 191 G CA 0.268 45.304 45.100 -0.106 0.000 0.632 191 G HN 0.617 nan 8.290 nan 0.000 0.529 192 D N -0.063 120.257 120.400 -0.132 0.000 2.313 192 D HA 0.518 5.158 4.640 -0.000 0.000 0.247 192 D C 0.671 176.858 176.300 -0.190 0.000 1.094 192 D CA -0.494 53.424 54.000 -0.136 0.000 0.925 192 D CB 0.242 41.037 40.800 -0.009 0.000 1.188 192 D HN 0.227 nan 8.370 nan 0.000 0.430 193 Y N 0.619 120.943 120.300 0.039 0.000 2.457 193 Y HA 0.328 4.878 4.550 -0.000 0.000 0.341 193 Y C 1.084 177.008 175.900 0.040 0.000 1.240 193 Y CA -0.657 57.465 58.100 0.038 0.000 1.437 193 Y CB 0.417 38.894 38.460 0.027 0.000 1.328 193 Y HN 0.331 nan 8.280 nan 0.000 0.588 194 A N 1.856 124.791 122.820 0.193 0.000 2.477 194 A HA 0.107 4.427 4.320 -0.000 0.000 0.246 194 A C 1.220 178.856 177.584 0.086 0.000 1.078 194 A CA 0.007 52.111 52.037 0.112 0.000 0.770 194 A CB -0.088 18.968 19.000 0.094 0.000 1.011 194 A HN 0.948 nan 8.150 nan 0.000 0.494 195 T N 1.347 115.937 114.554 0.059 0.000 2.684 195 T HA 0.194 4.544 4.350 -0.000 0.000 0.267 195 T C 0.850 175.534 174.700 -0.027 0.000 1.036 195 T CA 1.969 64.089 62.100 0.034 0.000 1.148 195 T CB -0.197 68.698 68.868 0.046 0.000 0.863 195 T HN 1.453 nan 8.240 nan 0.000 0.436 196 A N -0.551 122.240 122.820 -0.050 0.000 2.605 196 A HA 0.793 5.113 4.320 -0.000 0.000 0.294 196 A C -1.533 176.001 177.584 -0.082 0.000 1.062 196 A CA -0.334 51.658 52.037 -0.074 0.000 0.682 196 A CB 1.175 20.098 19.000 -0.128 0.000 1.278 196 A HN 0.533 nan 8.150 nan 0.000 0.410 197 A N -0.055 122.699 122.820 -0.110 0.000 2.572 197 A HA 1.006 5.326 4.320 -0.000 0.000 0.295 197 A C -0.481 176.920 177.584 -0.305 0.000 1.072 197 A CA 0.006 51.900 52.037 -0.239 0.000 0.691 197 A CB 1.423 20.276 19.000 -0.246 0.000 1.291 197 A HN 2.597 nan 8.150 nan 0.000 0.404 198 A N 0.295 122.854 122.820 -0.435 0.000 2.371 198 A HA 0.866 5.186 4.320 -0.000 0.000 0.311 198 A C -0.157 177.184 177.584 -0.405 0.000 1.068 198 A CA 0.067 51.916 52.037 -0.313 0.000 0.744 198 A CB 1.285 20.178 19.000 -0.177 0.000 1.239 198 A HN 2.391 nan 8.150 nan 0.000 0.435 199 A N 1.525 124.254 122.820 -0.151 0.000 2.304 199 A HA 0.724 5.044 4.320 -0.000 0.000 0.323 199 A C -0.762 176.874 177.584 0.086 0.000 1.195 199 A CA -0.455 51.628 52.037 0.078 0.000 0.826 199 A CB 0.884 20.058 19.000 0.289 0.000 1.184 199 A HN 1.266 nan 8.150 nan 0.000 0.496 200 V N 2.960 122.941 119.914 0.111 0.000 2.686 200 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 200 V C -0.600 175.589 176.094 0.158 0.000 1.065 200 V CA -0.464 61.899 62.300 0.104 0.000 0.894 200 V CB 1.812 33.666 31.823 0.051 0.000 1.004 200 V HN 0.726 nan 8.190 nan 0.000 0.424 201 V N 5.770 125.779 119.914 0.158 0.000 2.823 201 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 201 V C -0.813 175.369 176.094 0.147 0.000 1.072 201 V CA -0.576 61.841 62.300 0.195 0.000 0.937 201 V CB 1.932 33.853 31.823 0.163 0.000 1.013 201 V HN 0.860 nan 8.190 nan 0.000 0.430 202 L N 1.705 123.027 121.223 0.165 0.000 2.710 202 L HA 0.993 5.333 4.340 -0.000 0.000 0.260 202 L C -0.508 176.440 176.870 0.130 0.000 0.993 202 L CA -0.412 54.497 54.840 0.115 0.000 0.877 202 L CB 2.036 44.141 42.059 0.076 0.000 1.461 202 L HN 0.710 nan 8.230 nan 0.000 0.413 203 T N -1.017 113.593 114.554 0.093 0.000 2.907 203 T HA 0.888 5.238 4.350 -0.000 0.000 0.292 203 T C -0.480 174.252 174.700 0.053 0.000 1.043 203 T CA -0.797 61.354 62.100 0.086 0.000 1.003 203 T CB 1.771 70.687 68.868 0.081 0.000 1.084 203 T HN 0.693 nan 8.240 nan 0.000 0.483 204 M N 1.783 121.410 119.600 0.044 0.000 2.591 204 M HA 0.685 5.165 4.480 -0.000 0.000 0.306 204 M C -0.580 175.735 176.300 0.024 0.000 1.190 204 M CA -0.731 54.586 55.300 0.028 0.000 0.889 204 M CB 2.015 34.627 32.600 0.019 0.000 1.728 204 M HN 0.876 nan 8.290 nan 0.000 0.458 205 S N -0.194 115.517 115.700 0.018 0.000 2.572 205 S HA 0.624 5.094 4.470 -0.000 0.000 0.274 205 S C 0.350 174.956 174.600 0.010 0.000 1.150 205 S CA 0.469 58.678 58.200 0.015 0.000 0.944 205 S CB 1.294 64.504 63.200 0.016 0.000 1.071 205 S HN 1.205 nan 8.310 nan 0.000 0.479 206 G N 2.583 111.388 108.800 0.008 0.000 2.283 206 G HA2 0.006 3.966 3.960 -0.000 0.000 0.280 206 G HA3 0.006 3.966 3.960 -0.000 0.000 0.280 206 G C 1.298 176.201 174.900 0.004 0.000 1.029 206 G CA 0.890 45.993 45.100 0.005 0.000 0.840 206 G HN 2.272 nan 8.290 nan 0.000 0.505 207 G N -1.840 106.962 108.800 0.003 0.000 2.143 207 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.248 207 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.248 207 G C 0.117 175.018 174.900 0.002 0.000 0.991 207 G CA 1.258 46.359 45.100 0.001 0.000 0.689 207 G HN 1.322 nan 8.290 nan 0.000 0.522 208 K N -0.498 119.905 120.400 0.005 0.000 2.427 208 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 208 K C 0.159 176.765 176.600 0.009 0.000 0.931 208 K CA -0.452 55.838 56.287 0.005 0.000 0.793 208 K CB 1.598 34.101 32.500 0.005 0.000 1.211 208 K HN 0.440 nan 8.250 nan 0.000 0.426 209 C N 4.393 123.698 119.300 0.009 0.000 2.648 209 C HA 0.204 4.664 4.460 -0.000 0.000 0.415 209 C C 1.386 176.387 174.990 0.017 0.000 1.366 209 C CA -0.326 58.701 59.018 0.015 0.000 1.756 209 C CB -0.870 26.877 27.740 0.012 0.000 2.549 209 C HN 0.716 nan 8.230 nan 0.000 0.597 210 V N 4.670 124.598 119.914 0.024 0.000 2.581 210 V HA 0.170 4.290 4.120 -0.000 0.000 0.240 210 V C 1.305 177.417 176.094 0.030 0.000 1.054 210 V CA 1.702 64.016 62.300 0.025 0.000 1.076 210 V CB -0.156 31.683 31.823 0.026 0.000 0.748 210 V HN 0.982 nan 8.190 nan 0.000 0.474 211 T N -1.551 113.026 114.554 0.038 0.000 2.906 211 T HA 0.849 5.199 4.350 -0.000 0.000 0.295 211 T C -0.857 173.875 174.700 0.055 0.000 1.061 211 T CA -0.212 61.916 62.100 0.047 0.000 1.000 211 T CB 2.502 71.399 68.868 0.049 0.000 1.103 211 T HN 0.621 nan 8.240 nan 0.000 0.486 212 A N 1.027 123.885 122.820 0.064 0.000 2.532 212 A HA 0.783 5.103 4.320 -0.000 0.000 0.296 212 A C -0.620 177.024 177.584 0.099 0.000 1.058 212 A CA -0.702 51.377 52.037 0.069 0.000 0.729 212 A CB 1.542 20.566 19.000 0.039 0.000 1.285 212 A HN 1.214 nan 8.150 nan 0.000 0.396 213 S N 1.526 117.304 115.700 0.130 0.000 2.548 213 S HA 0.801 5.271 4.470 -0.000 0.000 0.276 213 S C -1.271 173.441 174.600 0.187 0.000 1.129 213 S CA -0.436 57.896 58.200 0.219 0.000 0.931 213 S CB 0.621 64.003 63.200 0.303 0.000 1.068 213 S HN 0.661 nan 8.310 nan 0.000 0.480 214 I N 3.268 123.942 120.570 0.173 0.000 2.466 214 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 214 I C 0.513 176.733 176.117 0.170 0.000 1.026 214 I CA -0.768 60.593 61.300 0.102 0.000 1.078 214 I CB 2.172 40.166 38.000 -0.010 0.000 1.249 214 I HN 0.717 nan 8.210 nan 0.000 0.429 215 G N 6.367 115.263 108.800 0.159 0.000 2.453 215 G HA2 0.821 4.781 3.960 -0.000 0.000 0.323 215 G HA3 0.821 4.781 3.960 -0.000 0.000 0.323 215 G C -1.167 173.770 174.900 0.062 0.000 1.198 215 G CA -0.572 44.626 45.100 0.164 0.000 0.959 215 G HN 0.427 nan 8.290 nan 0.000 0.482 216 L N 1.025 122.276 121.223 0.046 0.000 2.381 216 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 216 L C -0.171 176.703 176.870 0.006 0.000 0.988 216 L CA -0.707 54.129 54.840 -0.007 0.000 0.824 216 L CB 2.494 44.540 42.059 -0.022 0.000 1.263 216 L HN 0.371 nan 8.230 nan 0.000 0.410 217 T N 1.569 116.121 114.554 -0.003 0.000 2.795 217 T HA 0.212 4.562 4.350 -0.000 0.000 0.282 217 T C 0.491 175.197 174.700 0.009 0.000 0.980 217 T CA -0.178 61.940 62.100 0.030 0.000 1.012 217 T CB 0.847 69.786 68.868 0.118 0.000 0.936 217 T HN 0.665 nan 8.240 nan 0.000 0.457 218 N N 1.416 120.118 118.700 0.003 0.000 2.754 218 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 218 N C 0.210 175.714 175.510 -0.011 0.000 1.093 218 N CA 1.081 54.130 53.050 -0.003 0.000 0.699 218 N CB -1.185 37.320 38.487 0.031 0.000 1.016 218 N HN 0.557 nan 8.380 nan 0.000 0.552 219 V N -3.826 116.077 119.914 -0.018 0.000 3.017 219 V HA 0.918 5.038 4.120 -0.000 0.000 0.354 219 V C 0.456 176.542 176.094 -0.014 0.000 1.389 219 V CA 0.327 62.614 62.300 -0.022 0.000 1.163 219 V CB 0.307 32.108 31.823 -0.038 0.000 1.178 219 V HN 0.549 nan 8.190 nan 0.000 0.547 220 A N 1.438 124.252 122.820 -0.010 0.000 2.438 220 A HA 0.516 4.836 4.320 -0.000 0.000 0.301 220 A C 0.302 177.884 177.584 -0.003 0.000 1.101 220 A CA -0.106 51.931 52.037 -0.001 0.000 0.621 220 A CB 0.201 19.206 19.000 0.007 0.000 1.350 220 A HN 0.437 nan 8.150 nan 0.000 0.496 221 N N -0.948 117.760 118.700 0.013 0.000 2.461 221 N HA 0.123 4.863 4.740 -0.000 0.000 0.188 221 N C 0.382 175.905 175.510 0.022 0.000 1.134 221 N CA 1.044 54.104 53.050 0.016 0.000 0.878 221 N CB 0.079 38.594 38.487 0.048 0.000 0.972 221 N HN 0.817 nan 8.380 nan 0.000 0.456 222 T N -3.102 111.465 114.554 0.021 0.000 2.887 222 T HA 0.450 4.800 4.350 -0.000 0.000 0.292 222 T C -3.060 171.614 174.700 -0.044 0.000 1.087 222 T CA -2.121 59.987 62.100 0.013 0.000 1.009 222 T CB 2.001 70.925 68.868 0.093 0.000 1.203 222 T HN -0.179 nan 8.240 nan 0.000 0.518 223 P HA 0.303 nan 4.420 nan 0.000 0.269 223 P C -0.959 176.342 177.300 0.002 0.000 1.217 223 P CA -0.351 62.687 63.100 -0.102 0.000 0.783 223 P CB 0.517 32.068 31.700 -0.248 0.000 0.898 224 L N 0.410 121.659 121.223 0.043 0.000 2.408 224 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 224 L C -0.555 176.420 176.870 0.174 0.000 0.986 224 L CA -0.785 54.112 54.840 0.095 0.000 0.820 224 L CB 2.104 44.190 42.059 0.046 0.000 1.303 224 L HN 0.427 nan 8.230 nan 0.000 0.411 225 W N 3.032 124.340 121.300 0.013 0.000 2.316 225 W HA 0.605 5.265 4.660 -0.000 0.000 0.308 225 W C -0.180 176.343 176.519 0.006 0.000 1.106 225 W CA -1.128 56.224 57.345 0.013 0.000 1.262 225 W CB 1.405 30.877 29.460 0.020 0.000 1.233 225 W HN 0.508 nan 8.180 nan 0.000 0.447 226 A N 5.649 128.261 122.820 -0.345 0.000 3.078 226 A HA 0.133 4.453 4.320 -0.000 0.000 0.279 226 A C 1.390 178.573 177.584 -0.668 0.000 1.594 226 A CA -0.107 51.702 52.037 -0.380 0.000 1.301 226 A CB -0.511 18.372 19.000 -0.195 0.000 1.162 226 A HN 0.878 nan 8.150 nan 0.000 0.585 227 E N 1.125 120.727 120.200 -0.998 0.000 2.049 227 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 227 E C 1.435 177.723 176.600 -0.521 0.000 1.007 227 E CA 1.923 57.638 56.400 -1.142 0.000 0.809 227 E CB 0.016 29.072 29.700 -1.074 0.000 0.749 227 E HN 0.804 nan 8.360 nan 0.000 0.450 228 E N -0.134 119.858 120.200 -0.346 0.000 2.106 228 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 228 E C 2.062 178.562 176.600 -0.166 0.000 0.984 228 E CA 0.760 57.039 56.400 -0.202 0.000 0.806 228 E CB -0.125 29.488 29.700 -0.147 0.000 0.750 228 E HN 0.358 nan 8.360 nan 0.000 0.458 229 A N 1.468 124.179 122.820 -0.182 0.000 1.902 229 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 229 A C 2.450 179.965 177.584 -0.114 0.000 1.181 229 A CA 1.762 53.721 52.037 -0.131 0.000 0.623 229 A CB -1.058 17.867 19.000 -0.125 0.000 0.818 229 A HN 0.346 nan 8.150 nan 0.000 0.443 230 G N -0.337 108.375 108.800 -0.146 0.000 2.404 230 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 230 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 230 G C 1.624 176.490 174.900 -0.058 0.000 1.174 230 G CA 1.208 46.259 45.100 -0.082 0.000 0.780 230 G HN 0.593 nan 8.290 nan 0.000 0.537 231 K N -0.077 120.273 120.400 -0.083 0.000 2.113 231 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 231 K C 2.326 178.903 176.600 -0.038 0.000 1.047 231 K CA 1.420 57.677 56.287 -0.051 0.000 0.928 231 K CB -0.365 32.096 32.500 -0.066 0.000 0.716 231 K HN 0.149 nan 8.250 nan 0.000 0.446 232 V N 1.156 121.040 119.914 -0.050 0.000 2.970 232 V HA -0.101 4.019 4.120 -0.000 0.000 0.260 232 V C 1.733 177.811 176.094 -0.027 0.000 1.100 232 V CA 1.102 63.380 62.300 -0.038 0.000 1.122 232 V CB -0.170 31.627 31.823 -0.044 0.000 0.721 232 V HN 0.324 nan 8.190 nan 0.000 0.483 233 L N -0.479 120.729 121.223 -0.025 0.000 2.240 233 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 233 L C 1.013 177.880 176.870 -0.006 0.000 1.106 233 L CA 0.177 55.008 54.840 -0.015 0.000 0.793 233 L CB -0.338 41.714 42.059 -0.012 0.000 0.927 233 L HN 0.062 nan 8.230 nan 0.000 0.446 234 V N 1.300 121.212 119.914 -0.003 0.000 2.540 234 V HA 0.171 4.291 4.120 -0.000 0.000 0.297 234 V C 1.304 177.398 176.094 0.001 0.000 1.024 234 V CA 1.226 63.529 62.300 0.004 0.000 1.105 234 V CB 0.216 32.044 31.823 0.009 0.000 0.938 234 V HN 0.645 nan 8.190 nan 0.000 0.482 235 G N 3.537 112.339 108.800 0.004 0.000 2.194 235 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 235 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 235 G C 0.326 175.226 174.900 -0.000 0.000 0.987 235 G CA 0.292 45.394 45.100 0.002 0.000 0.635 235 G HN 1.170 nan 8.290 nan 0.000 0.520 236 T N -2.426 112.127 114.554 -0.002 0.000 2.923 236 T HA 0.773 5.123 4.350 -0.000 0.000 0.281 236 T C 1.362 176.060 174.700 -0.003 0.000 0.995 236 T CA 0.425 62.522 62.100 -0.004 0.000 0.985 236 T CB 1.884 70.747 68.868 -0.008 0.000 1.114 236 T HN 1.374 nan 8.240 nan 0.000 0.548 237 A N 0.408 123.225 122.820 -0.005 0.000 2.238 237 A HA 0.427 4.747 4.320 -0.000 0.000 0.208 237 A C 1.315 178.895 177.584 -0.007 0.000 1.177 237 A CA -0.201 51.833 52.037 -0.005 0.000 0.804 237 A CB -1.160 17.837 19.000 -0.006 0.000 0.823 237 A HN 1.111 nan 8.150 nan 0.000 0.482 238 L N 0.383 121.601 121.223 -0.008 0.000 3.597 238 L HA -0.225 4.115 4.340 -0.000 0.000 0.440 238 L C -0.510 176.352 176.870 -0.014 0.000 1.277 238 L CA 0.482 55.315 54.840 -0.011 0.000 0.852 238 L CB -2.126 39.927 42.059 -0.011 0.000 1.708 238 L HN 0.744 nan 8.230 nan 0.000 0.885 239 D N -1.567 118.825 120.400 -0.013 0.000 2.487 239 D HA 0.269 4.909 4.640 -0.000 0.000 0.262 239 D C 0.964 177.255 176.300 -0.015 0.000 1.130 239 D CA -0.747 53.245 54.000 -0.013 0.000 1.038 239 D CB 0.841 41.634 40.800 -0.011 0.000 1.142 239 D HN 0.060 nan 8.370 nan 0.000 0.575 240 K N -0.291 120.100 120.400 -0.014 0.000 2.034 240 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 240 K C -0.888 175.703 176.600 -0.016 0.000 1.051 240 K CA 1.725 58.003 56.287 -0.015 0.000 0.931 240 K CB -1.069 31.423 32.500 -0.013 0.000 0.715 240 K HN 0.301 nan 8.250 nan 0.000 0.446 241 P HA -0.132 nan 4.420 nan 0.000 0.215 241 P C 0.884 178.174 177.300 -0.017 0.000 1.153 241 P CA 1.793 64.884 63.100 -0.015 0.000 0.853 241 P CB -0.041 31.652 31.700 -0.013 0.000 0.788 242 A N -0.471 122.339 122.820 -0.017 0.000 1.898 242 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 242 A C 2.150 179.721 177.584 -0.023 0.000 1.181 242 A CA 1.249 53.275 52.037 -0.019 0.000 0.620 242 A CB -1.553 17.437 19.000 -0.016 0.000 0.819 242 A HN 0.053 nan 8.150 nan 0.000 0.442 243 L N 0.100 121.309 121.223 -0.023 0.000 2.083 243 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 243 L C 1.840 178.693 176.870 -0.028 0.000 1.083 243 L CA 2.015 56.839 54.840 -0.026 0.000 0.752 243 L CB -1.498 40.545 42.059 -0.026 0.000 0.899 243 L HN 0.365 nan 8.230 nan 0.000 0.433 244 D N -0.112 120.273 120.400 -0.025 0.000 2.144 244 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 244 D C 2.212 178.495 176.300 -0.028 0.000 0.984 244 D CA 0.993 54.978 54.000 -0.025 0.000 0.834 244 D CB 0.102 40.889 40.800 -0.021 0.000 0.955 244 D HN 0.289 nan 8.370 nan 0.000 0.465 245 K N 0.423 120.806 120.400 -0.028 0.000 2.057 245 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 245 K C 2.119 178.695 176.600 -0.040 0.000 1.050 245 K CA 1.051 57.319 56.287 -0.032 0.000 0.935 245 K CB -0.042 32.440 32.500 -0.029 0.000 0.715 245 K HN 0.020 nan 8.250 nan 0.000 0.439 246 A N 1.008 123.803 122.820 -0.042 0.000 1.933 246 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 246 A C 2.344 179.896 177.584 -0.054 0.000 1.175 246 A CA 1.267 53.273 52.037 -0.051 0.000 0.628 246 A CB -0.592 18.379 19.000 -0.048 0.000 0.814 246 A HN 0.064 nan 8.150 nan 0.000 0.444 247 V N -0.169 119.717 119.914 -0.046 0.000 2.343 247 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 247 V C 3.064 179.130 176.094 -0.046 0.000 1.051 247 V CA 1.915 64.187 62.300 -0.047 0.000 1.036 247 V CB -1.159 30.640 31.823 -0.041 0.000 0.654 247 V HN 0.619 nan 8.190 nan 0.000 0.451 248 A N -0.290 122.506 122.820 -0.041 0.000 1.908 248 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 248 A C 2.175 179.732 177.584 -0.045 0.000 1.181 248 A CA 1.867 53.881 52.037 -0.038 0.000 0.627 248 A CB -0.556 18.424 19.000 -0.032 0.000 0.818 248 A HN 0.514 nan 8.150 nan 0.000 0.445 249 L N -1.076 120.115 121.223 -0.053 0.000 2.217 249 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 249 L C 2.953 179.778 176.870 -0.075 0.000 1.107 249 L CA 0.748 55.549 54.840 -0.065 0.000 0.783 249 L CB -0.393 41.620 42.059 -0.076 0.000 0.919 249 L HN 0.453 nan 8.230 nan 0.000 0.442 250 A N -0.069 122.707 122.820 -0.073 0.000 1.874 250 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 250 A C 2.157 179.706 177.584 -0.059 0.000 1.189 250 A CA 1.024 53.017 52.037 -0.074 0.000 0.615 250 A CB -0.328 18.628 19.000 -0.073 0.000 0.830 250 A HN 0.345 nan 8.150 nan 0.000 0.443 251 E N -0.023 120.145 120.200 -0.053 0.000 2.097 251 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 251 E C 2.228 178.805 176.600 -0.038 0.000 1.000 251 E CA 1.099 57.472 56.400 -0.045 0.000 0.804 251 E CB -0.320 29.357 29.700 -0.040 0.000 0.740 251 E HN 0.602 nan 8.360 nan 0.000 0.454 252 A N 1.481 124.278 122.820 -0.038 0.000 2.024 252 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 252 A C 2.184 179.750 177.584 -0.030 0.000 1.164 252 A CA 1.448 53.466 52.037 -0.033 0.000 0.643 252 A CB -0.821 18.158 19.000 -0.035 0.000 0.806 252 A HN 0.446 nan 8.150 nan 0.000 0.451 253 I N -2.242 118.306 120.570 -0.036 0.000 3.793 253 I HA 0.123 4.293 4.170 -0.000 0.000 0.315 253 I C 0.833 176.938 176.117 -0.020 0.000 1.275 253 I CA 0.384 61.666 61.300 -0.029 0.000 1.214 253 I CB -0.623 37.353 38.000 -0.039 0.000 1.018 253 I HN 0.178 nan 8.210 nan 0.000 0.439 254 T N -0.002 114.538 114.554 -0.023 0.000 2.868 254 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 254 T C 0.148 174.842 174.700 -0.011 0.000 1.028 254 T CA -0.112 61.976 62.100 -0.019 0.000 1.059 254 T CB 1.882 70.733 68.868 -0.028 0.000 0.991 254 T HN 0.359 nan 8.240 nan 0.000 0.531 255 A N 2.641 125.457 122.820 -0.005 0.000 3.307 255 A HA 0.593 4.913 4.320 -0.000 0.000 0.289 255 A C -2.972 174.614 177.584 0.003 0.000 1.138 255 A CA -1.244 50.794 52.037 0.001 0.000 0.860 255 A CB 0.123 19.126 19.000 0.005 0.000 1.318 255 A HN 0.650 nan 8.150 nan 0.000 0.551 256 P HA 0.474 nan 4.420 nan 0.000 0.274 256 P C 0.360 177.668 177.300 0.012 0.000 1.256 256 P CA -0.135 62.966 63.100 0.003 0.000 0.795 256 P CB 0.817 32.516 31.700 -0.001 0.000 1.038 257 A N 0.872 123.700 122.820 0.013 0.000 2.322 257 A HA 0.431 4.751 4.320 -0.000 0.000 0.269 257 A C -0.006 177.597 177.584 0.031 0.000 1.094 257 A CA -0.047 52.001 52.037 0.019 0.000 0.807 257 A CB -0.153 18.855 19.000 0.013 0.000 1.047 257 A HN 0.426 nan 8.150 nan 0.000 0.487 258 S N 1.372 117.091 115.700 0.033 0.000 2.420 258 S HA 0.496 4.966 4.470 -0.000 0.000 0.313 258 S C -0.585 174.038 174.600 0.038 0.000 1.079 258 S CA -0.482 57.743 58.200 0.040 0.000 1.104 258 S CB 0.428 63.649 63.200 0.035 0.000 0.969 258 S HN 0.842 nan 8.310 nan 0.000 0.471 259 D N 1.166 121.593 120.400 0.046 0.000 3.076 259 D HA 0.400 5.040 4.640 -0.000 0.000 0.301 259 D C 1.338 177.666 176.300 0.047 0.000 1.260 259 D CA -0.545 53.480 54.000 0.042 0.000 1.027 259 D CB -0.385 40.438 40.800 0.039 0.000 1.370 259 D HN 0.302 nan 8.370 nan 0.000 0.602 260 G N -0.886 107.942 108.800 0.047 0.000 2.501 260 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 260 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 260 G C 1.186 176.121 174.900 0.058 0.000 1.114 260 G CA 0.465 45.593 45.100 0.046 0.000 0.757 260 G HN 0.360 nan 8.290 nan 0.000 0.559 261 R N -0.223 120.325 120.500 0.079 0.000 2.299 261 R HA 0.344 4.684 4.340 -0.000 0.000 0.197 261 R C 1.157 177.556 176.300 0.164 0.000 0.971 261 R CA 0.437 56.605 56.100 0.114 0.000 1.030 261 R CB 0.053 30.423 30.300 0.116 0.000 0.932 261 R HN 0.412 nan 8.270 nan 0.000 0.477 262 G N 0.842 109.712 108.800 0.116 0.000 2.423 262 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.684 262 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.684 262 G C -3.033 171.942 174.900 0.126 0.000 1.309 262 G CA -1.236 43.932 45.100 0.114 0.000 0.950 262 G HN -0.141 nan 8.290 nan 0.000 0.587 263 P HA 0.478 nan 4.420 nan 0.000 0.276 263 P C 1.134 178.499 177.300 0.109 0.000 1.252 263 P CA 0.645 63.797 63.100 0.086 0.000 0.802 263 P CB 1.069 32.804 31.700 0.058 0.000 1.035 264 A N 1.841 124.701 122.820 0.068 0.000 1.917 264 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 264 A C 1.951 179.566 177.584 0.052 0.000 1.182 264 A CA 1.975 54.042 52.037 0.050 0.000 0.633 264 A CB -1.330 17.689 19.000 0.031 0.000 0.819 264 A HN 0.705 nan 8.150 nan 0.000 0.448 265 E N -1.001 119.238 120.200 0.065 0.000 2.110 265 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 265 E C 1.926 178.585 176.600 0.098 0.000 0.988 265 E CA 1.677 58.115 56.400 0.062 0.000 0.804 265 E CB -0.820 28.914 29.700 0.056 0.000 0.745 265 E HN 0.733 nan 8.360 nan 0.000 0.458 266 Y N 2.454 122.753 120.300 -0.002 0.000 2.163 266 Y HA -0.030 4.519 4.550 -0.000 0.000 0.288 266 Y C 2.354 178.251 175.900 -0.004 0.000 1.136 266 Y CA 1.802 59.901 58.100 -0.002 0.000 1.147 266 Y CB -0.179 38.282 38.460 0.001 0.000 0.987 266 Y HN -0.123 nan 8.280 nan 0.000 0.509 267 R N -0.831 119.627 120.500 -0.070 0.000 2.115 267 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 267 R C 2.168 178.379 176.300 -0.150 0.000 1.111 267 R CA 1.673 57.660 56.100 -0.187 0.000 0.976 267 R CB -0.615 29.653 30.300 -0.053 0.000 0.870 267 R HN 0.280 nan 8.270 nan 0.000 0.445 268 T N 1.219 115.727 114.554 -0.078 0.000 2.708 268 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 268 T C 1.672 176.320 174.700 -0.086 0.000 1.037 268 T CA 1.122 63.183 62.100 -0.066 0.000 1.146 268 T CB -0.006 68.844 68.868 -0.031 0.000 0.865 268 T HN 0.072 nan 8.240 nan 0.000 0.435 269 K N 0.929 121.277 120.400 -0.087 0.000 2.097 269 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 269 K C 2.160 178.673 176.600 -0.145 0.000 1.049 269 K CA 0.959 57.195 56.287 -0.085 0.000 0.933 269 K CB -0.403 32.077 32.500 -0.034 0.000 0.717 269 K HN 0.338 nan 8.250 nan 0.000 0.442 270 M N 0.105 119.547 119.600 -0.264 0.000 2.319 270 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 270 M C 2.207 178.397 176.300 -0.183 0.000 1.068 270 M CA 0.983 56.111 55.300 -0.285 0.000 1.118 270 M CB -1.129 31.176 32.600 -0.492 0.000 1.395 270 M HN 0.052 nan 8.290 nan 0.000 0.435 271 A N 0.520 123.248 122.820 -0.153 0.000 1.908 271 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 271 A C 2.445 179.969 177.584 -0.100 0.000 1.181 271 A CA 2.036 54.003 52.037 -0.116 0.000 0.627 271 A CB -1.406 17.539 19.000 -0.092 0.000 0.818 271 A HN 0.500 nan 8.150 nan 0.000 0.445 272 G N -0.876 107.870 108.800 -0.090 0.000 2.408 272 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 272 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 272 G C 1.469 176.326 174.900 -0.071 0.000 1.150 272 G CA 1.172 46.228 45.100 -0.073 0.000 0.776 272 G HN 0.325 nan 8.290 nan 0.000 0.542 273 V N 1.189 121.055 119.914 -0.079 0.000 2.379 273 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 273 V C 2.914 178.964 176.094 -0.073 0.000 1.044 273 V CA 1.411 63.671 62.300 -0.067 0.000 1.036 273 V CB -0.268 31.516 31.823 -0.065 0.000 0.664 273 V HN 0.243 nan 8.190 nan 0.000 0.453 274 M N -0.637 118.906 119.600 -0.094 0.000 2.159 274 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 274 M C 2.207 178.447 176.300 -0.100 0.000 1.063 274 M CA 1.645 56.883 55.300 -0.104 0.000 1.110 274 M CB -1.330 31.189 32.600 -0.134 0.000 1.374 274 M HN 0.384 nan 8.290 nan 0.000 0.411 275 L N 0.568 121.736 121.223 -0.092 0.000 2.017 275 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 275 L C 2.491 179.325 176.870 -0.061 0.000 1.073 275 L CA 1.907 56.701 54.840 -0.077 0.000 0.745 275 L CB -0.691 41.326 42.059 -0.069 0.000 0.894 275 L HN 0.195 nan 8.230 nan 0.000 0.432 276 R N -0.731 119.736 120.500 -0.056 0.000 2.083 276 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 276 R C 2.377 178.650 176.300 -0.046 0.000 1.137 276 R CA 2.008 58.081 56.100 -0.046 0.000 0.951 276 R CB -0.326 29.949 30.300 -0.041 0.000 0.851 276 R HN 0.418 nan 8.270 nan 0.000 0.434 277 R N -0.128 120.342 120.500 -0.051 0.000 2.092 277 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 277 R C 2.314 178.582 176.300 -0.054 0.000 1.119 277 R CA 1.191 57.262 56.100 -0.049 0.000 0.970 277 R CB -0.269 30.002 30.300 -0.048 0.000 0.864 277 R HN 0.206 nan 8.270 nan 0.000 0.440 278 A N 0.735 123.519 122.820 -0.061 0.000 1.898 278 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 278 A C 2.343 179.899 177.584 -0.047 0.000 1.181 278 A CA 1.261 53.263 52.037 -0.058 0.000 0.620 278 A CB -0.522 18.437 19.000 -0.068 0.000 0.819 278 A HN 0.101 nan 8.150 nan 0.000 0.442 279 V N 0.357 120.247 119.914 -0.040 0.000 2.295 279 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 279 V C 2.427 178.497 176.094 -0.039 0.000 1.049 279 V CA 2.350 64.632 62.300 -0.031 0.000 1.024 279 V CB -0.915 30.892 31.823 -0.027 0.000 0.648 279 V HN 0.652 nan 8.190 nan 0.000 0.447 280 E N -0.167 120.007 120.200 -0.043 0.000 2.058 280 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 280 E C 2.470 179.034 176.600 -0.061 0.000 0.997 280 E CA 1.271 57.644 56.400 -0.045 0.000 0.801 280 E CB -0.225 29.451 29.700 -0.040 0.000 0.746 280 E HN 0.531 nan 8.360 nan 0.000 0.450 281 R N 0.321 120.777 120.500 -0.074 0.000 2.092 281 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 281 R C 2.389 178.598 176.300 -0.152 0.000 1.119 281 R CA 0.924 56.960 56.100 -0.107 0.000 0.970 281 R CB -0.241 29.992 30.300 -0.111 0.000 0.864 281 R HN 0.108 nan 8.270 nan 0.000 0.440 282 A N 1.692 124.436 122.820 -0.127 0.000 1.902 282 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 282 A C 2.083 179.613 177.584 -0.090 0.000 1.181 282 A CA 1.534 53.494 52.037 -0.129 0.000 0.623 282 A CB -0.365 18.610 19.000 -0.042 0.000 0.818 282 A HN 0.234 nan 8.150 nan 0.000 0.443 283 K N -0.217 120.147 120.400 -0.059 0.000 2.032 283 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 283 K C 2.140 178.708 176.600 -0.052 0.000 1.048 283 K CA 1.389 57.651 56.287 -0.040 0.000 0.927 283 K CB -0.380 32.101 32.500 -0.031 0.000 0.712 283 K HN 0.341 nan 8.250 nan 0.000 0.441 284 A N 1.307 124.085 122.820 -0.069 0.000 1.902 284 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 284 A C 2.102 179.635 177.584 -0.084 0.000 1.181 284 A CA 1.603 53.599 52.037 -0.069 0.000 0.623 284 A CB -0.463 18.494 19.000 -0.071 0.000 0.818 284 A HN 0.365 nan 8.150 nan 0.000 0.443 285 R N -0.272 120.147 120.500 -0.134 0.000 2.115 285 R HA 0.155 4.495 4.340 -0.000 0.000 0.226 285 R C 1.399 177.647 176.300 -0.087 0.000 1.100 285 R CA 0.444 56.451 56.100 -0.155 0.000 0.980 285 R CB -0.462 29.630 30.300 -0.346 0.000 0.875 285 R HN 0.536 nan 8.270 nan 0.000 0.445 286 A N 0.000 122.784 122.820 -0.060 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 286 A CB 0.000 19.005 19.000 0.008 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486