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 2wln_1_F DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGXXXX XWLDDHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAC GDVIENARPG SFTDAFFFSV QTMATIGYGK LIPIGPLANT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEQI IEADVHLVLV RSEISQEGMV FRRFHDLTLT RSRSPIFSLS DATA SEQUENCE WTVMHPIDHH SPIYGETDET LRNSHSEFLV LFTGHHEAFA QNVHARHAYS DATA SEQUENCE CDEIIWGGHF VDVFTTLPDG RRAIDLGKFH EIAQHHHH 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.411 177.300 0.185 0.000 1.155 12 P CA 0.000 63.173 63.100 0.122 0.000 0.800 12 P CB 0.000 31.785 31.700 0.142 0.000 0.726 13 R N 0.558 121.141 120.500 0.138 0.000 2.438 13 R HA 0.332 4.672 4.340 -0.001 0.000 0.287 13 R C 0.879 177.218 176.300 0.065 0.000 1.077 13 R CA -0.740 55.462 56.100 0.170 0.000 1.034 13 R CB 1.186 31.537 30.300 0.085 0.000 0.993 13 R HN -0.189 nan 8.270 nan 0.000 0.459 14 I N 2.355 122.945 120.570 0.033 0.000 2.226 14 I HA -0.119 4.051 4.170 -0.001 0.000 0.245 14 I C 1.141 177.245 176.117 -0.022 0.000 1.100 14 I CA 0.995 62.276 61.300 -0.031 0.000 1.374 14 I CB -1.146 36.811 38.000 -0.072 0.000 1.057 14 I HN 0.573 nan 8.210 nan 0.000 0.413 15 L N 1.316 122.523 121.223 -0.027 0.000 2.346 15 L HA 0.372 4.712 4.340 -0.001 0.000 0.276 15 L C -0.014 176.819 176.870 -0.061 0.000 1.006 15 L CA -0.571 54.238 54.840 -0.051 0.000 0.817 15 L CB 1.466 43.474 42.059 -0.084 0.000 1.272 15 L HN 0.061 nan 8.230 nan 0.000 0.421 16 N N 0.394 119.051 118.700 -0.072 0.000 2.408 16 N HA 0.194 4.934 4.740 -0.001 0.000 0.260 16 N C 0.826 176.238 175.510 -0.163 0.000 1.242 16 N CA -0.355 52.642 53.050 -0.087 0.000 0.959 16 N CB 1.195 39.643 38.487 -0.065 0.000 1.201 16 N HN 0.496 nan 8.380 nan 0.000 0.511 17 S N 0.188 115.777 115.700 -0.184 0.000 2.368 17 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 17 S C 1.167 175.535 174.600 -0.387 0.000 1.030 17 S CA 1.289 59.287 58.200 -0.338 0.000 0.999 17 S CB -0.302 62.767 63.200 -0.219 0.000 0.844 17 S HN 0.764 nan 8.310 nan 0.000 0.459 18 D N 0.858 121.143 120.400 -0.192 0.000 2.392 18 D HA 0.019 4.659 4.640 -0.001 0.000 0.228 18 D C 1.346 177.563 176.300 -0.137 0.000 1.003 18 D CA 0.948 54.871 54.000 -0.127 0.000 0.917 18 D CB -0.492 40.275 40.800 -0.056 0.000 0.890 18 D HN 0.514 nan 8.370 nan 0.000 0.532 19 G N 0.600 109.293 108.800 -0.178 0.000 2.195 19 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.246 19 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.246 19 G C 0.347 175.207 174.900 -0.065 0.000 0.984 19 G CA 0.400 45.417 45.100 -0.139 0.000 0.633 19 G HN 0.776 nan 8.290 nan 0.000 0.525 20 S N 0.726 116.395 115.700 -0.052 0.000 2.528 20 S HA 0.609 5.079 4.470 -0.001 0.000 0.277 20 S C 0.731 175.318 174.600 -0.023 0.000 1.297 20 S CA 0.576 58.762 58.200 -0.023 0.000 1.052 20 S CB 1.606 64.795 63.200 -0.017 0.000 0.917 20 S HN 1.934 nan 8.310 nan 0.000 0.492 21 S N 2.096 117.793 115.700 -0.004 0.000 2.573 21 S HA 0.118 4.588 4.470 -0.001 0.000 0.277 21 S C 0.086 174.683 174.600 -0.005 0.000 1.346 21 S CA -0.534 57.666 58.200 0.000 0.000 1.034 21 S CB 0.087 63.301 63.200 0.024 0.000 0.879 21 S HN 0.818 nan 8.310 nan 0.000 0.528 22 N N 2.147 120.842 118.700 -0.007 0.000 2.914 22 N HA 0.327 5.066 4.740 -0.001 0.000 0.304 22 N C -1.289 174.217 175.510 -0.006 0.000 1.727 22 N CA -0.473 52.572 53.050 -0.008 0.000 0.986 22 N CB -0.413 38.068 38.487 -0.010 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.226 120.795 120.570 -0.003 0.000 2.740 23 I HA 0.353 4.522 4.170 -0.001 0.000 0.303 23 I C 0.277 176.392 176.117 -0.002 0.000 1.044 23 I CA -0.648 60.651 61.300 -0.003 0.000 1.064 23 I CB 1.604 39.604 38.000 0.000 0.000 1.249 23 I HN 0.011 nan 8.210 nan 0.000 0.433 24 T N 4.256 118.808 114.554 -0.003 0.000 2.749 24 T HA 0.483 4.833 4.350 -0.001 0.000 0.295 24 T C 0.531 175.229 174.700 -0.003 0.000 0.936 24 T CA -0.431 61.667 62.100 -0.002 0.000 1.060 24 T CB 0.406 69.273 68.868 -0.002 0.000 0.904 24 T HN 0.738 nan 8.240 nan 0.000 0.500 25 R N 3.196 123.695 120.500 -0.003 0.000 2.297 25 R HA 0.648 4.988 4.340 -0.001 0.000 0.308 25 R C -0.503 175.794 176.300 -0.006 0.000 1.029 25 R CA -0.549 55.548 56.100 -0.005 0.000 0.929 25 R CB -0.079 30.217 30.300 -0.006 0.000 1.046 25 R HN 0.789 nan 8.270 nan 0.000 0.461 26 L N 3.110 124.329 121.223 -0.007 0.000 2.324 26 L HA 0.673 5.013 4.340 -0.001 0.000 0.274 26 L C 0.549 177.414 176.870 -0.009 0.000 1.012 26 L CA -0.833 54.003 54.840 -0.007 0.000 0.859 26 L CB 1.680 43.736 42.059 -0.006 0.000 1.224 26 L HN 0.928 nan 8.230 nan 0.000 0.429 34 L N 1.627 122.876 121.223 0.044 0.000 2.693 34 L HA 0.330 4.670 4.340 -0.001 0.000 0.235 34 L C 1.403 178.317 176.870 0.073 0.000 1.127 34 L CA 1.844 56.720 54.840 0.060 0.000 0.914 34 L CB -0.023 42.054 42.059 0.031 0.000 1.193 34 L HN 0.295 nan 8.230 nan 0.000 0.502 35 D N 0.397 120.831 120.400 0.057 0.000 2.106 35 D HA -0.228 4.411 4.640 -0.001 0.000 0.191 35 D C 0.728 177.091 176.300 0.106 0.000 0.997 35 D CA 1.563 55.596 54.000 0.055 0.000 0.834 35 D CB 0.158 40.975 40.800 0.027 0.000 0.956 35 D HN 0.315 nan 8.370 nan 0.000 0.448 36 D N -0.957 119.512 120.400 0.114 0.000 3.133 36 D HA -0.009 4.631 4.640 -0.001 0.000 0.288 36 D C 1.409 177.838 176.300 0.215 0.000 1.346 36 D CA -0.206 53.876 54.000 0.137 0.000 0.934 36 D CB -0.340 40.463 40.800 0.005 0.000 1.042 36 D HN 0.391 nan 8.370 nan 0.000 0.506 37 H N -0.111 119.029 119.070 0.116 0.000 2.319 37 H HA -0.242 4.314 4.556 -0.000 0.000 0.297 37 H C 1.321 176.754 175.328 0.174 0.000 1.097 37 H CA 1.272 57.398 56.048 0.131 0.000 1.285 37 H CB -0.789 29.043 29.762 0.117 0.000 1.368 37 H HN 0.356 nan 8.280 nan 0.000 0.495 38 Y N 2.196 122.092 120.300 -0.673 0.000 2.163 38 Y HA -0.166 4.383 4.550 -0.001 0.000 0.288 38 Y C 3.215 179.019 175.900 -0.160 0.000 1.136 38 Y CA 1.820 59.611 58.100 -0.514 0.000 1.147 38 Y CB -0.863 37.300 38.460 -0.495 0.000 0.987 38 Y HN 0.410 nan 8.280 nan 0.000 0.509 39 H N 0.257 119.176 119.070 -0.251 0.000 2.265 39 H HA -0.180 4.375 4.556 -0.000 0.000 0.295 39 H C 1.429 176.615 175.328 -0.236 0.000 1.084 39 H CA 2.296 58.186 56.048 -0.263 0.000 1.261 39 H CB -0.450 29.253 29.762 -0.099 0.000 1.360 39 H HN 0.343 nan 8.280 nan 0.000 0.487 40 D N 0.843 121.295 120.400 0.088 0.000 2.133 40 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 40 D C 2.705 178.933 176.300 -0.121 0.000 0.997 40 D CA 0.982 55.003 54.000 0.036 0.000 0.840 40 D CB -0.484 40.390 40.800 0.124 0.000 0.947 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 L N 0.060 121.207 121.223 -0.126 0.000 2.083 41 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 41 L C 2.367 179.053 176.870 -0.307 0.000 1.083 41 L CA 0.620 55.404 54.840 -0.093 0.000 0.752 41 L CB -0.185 41.883 42.059 0.015 0.000 0.899 41 L HN 0.055 nan 8.230 nan 0.000 0.433 42 L N -1.441 119.495 121.223 -0.478 0.000 2.418 42 L HA -0.061 4.279 4.340 -0.001 0.000 0.218 42 L C 2.135 178.686 176.870 -0.532 0.000 1.125 42 L CA 0.722 55.222 54.840 -0.567 0.000 0.835 42 L CB -0.486 41.206 42.059 -0.612 0.000 0.953 42 L HN 0.204 nan 8.230 nan 0.000 0.454 43 T N -0.913 113.339 114.554 -0.503 0.000 3.051 43 T HA 0.082 4.432 4.350 -0.001 0.000 0.255 43 T C 0.979 175.505 174.700 -0.290 0.000 1.085 43 T CA -0.001 61.837 62.100 -0.436 0.000 1.109 43 T CB 0.284 68.818 68.868 -0.557 0.000 0.921 43 T HN -0.109 nan 8.240 nan 0.000 0.488 44 V N 3.275 123.039 119.914 -0.249 0.000 3.096 44 V HA 0.175 4.294 4.120 -0.001 0.000 0.306 44 V C 0.820 176.793 176.094 -0.202 0.000 1.088 44 V CA -0.587 61.623 62.300 -0.151 0.000 1.129 44 V CB 1.043 32.833 31.823 -0.056 0.000 1.014 44 V HN 0.558 nan 8.190 nan 0.000 0.486 45 S N 2.300 117.943 115.700 -0.094 0.000 2.576 45 S HA 0.094 4.564 4.470 -0.001 0.000 0.276 45 S C 0.563 175.171 174.600 0.013 0.000 1.339 45 S CA -0.328 57.836 58.200 -0.059 0.000 1.039 45 S CB 0.246 63.461 63.200 0.024 0.000 0.902 45 S HN 0.644 nan 8.310 nan 0.000 0.516 46 W N 1.994 123.331 121.300 0.061 0.000 2.317 46 W HA -0.018 4.642 4.660 -0.000 0.000 0.318 46 W C -0.862 175.749 176.519 0.153 0.000 1.227 46 W CA 1.687 59.107 57.345 0.125 0.000 1.269 46 W CB -1.805 27.709 29.460 0.090 0.000 1.155 46 W HN 0.611 nan 8.180 nan 0.000 0.484 47 P HA -0.265 nan 4.420 nan 0.000 0.216 47 P C 1.626 179.033 177.300 0.179 0.000 1.167 47 P CA 2.422 65.648 63.100 0.209 0.000 0.914 47 P CB -0.480 31.305 31.700 0.143 0.000 0.793 48 V N -0.997 119.008 119.914 0.153 0.000 2.255 48 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 48 V C 2.292 178.470 176.094 0.140 0.000 1.051 48 V CA 2.052 64.421 62.300 0.115 0.000 1.018 48 V CB -1.464 30.407 31.823 0.079 0.000 0.641 48 V HN -0.010 nan 8.190 nan 0.000 0.445 49 F N 0.864 120.825 119.950 0.018 0.000 2.087 49 F HA -0.260 4.267 4.527 -0.001 0.000 0.299 49 F C 2.131 177.988 175.800 0.095 0.000 1.100 49 F CA 2.002 60.008 58.000 0.010 0.000 1.226 49 F CB -0.377 38.564 39.000 -0.098 0.000 0.983 49 F HN 0.088 nan 8.300 nan 0.000 0.479 50 I N -0.472 120.178 120.570 0.133 0.000 2.226 50 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 50 I C 2.270 178.362 176.117 -0.042 0.000 1.100 50 I CA 1.696 63.001 61.300 0.009 0.000 1.374 50 I CB -1.186 36.912 38.000 0.164 0.000 1.057 50 I HN 0.166 nan 8.210 nan 0.000 0.413 51 T N 1.760 116.328 114.554 0.023 0.000 2.607 51 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 51 T C 2.001 176.698 174.700 -0.006 0.000 1.049 51 T CA 1.498 63.612 62.100 0.024 0.000 1.162 51 T CB -0.512 68.383 68.868 0.045 0.000 0.863 51 T HN 0.233 nan 8.240 nan 0.000 0.424 52 L N 0.203 121.406 121.223 -0.033 0.000 1.997 52 L HA -0.169 4.171 4.340 -0.001 0.000 0.216 52 L C 2.584 179.410 176.870 -0.074 0.000 1.074 52 L CA 1.563 56.378 54.840 -0.043 0.000 0.763 52 L CB -0.658 41.368 42.059 -0.055 0.000 0.890 52 L HN 0.307 nan 8.230 nan 0.000 0.434 53 I N -0.655 119.794 120.570 -0.202 0.000 2.091 53 I HA -0.352 3.817 4.170 -0.001 0.000 0.239 53 I C 2.546 178.648 176.117 -0.026 0.000 1.061 53 I CA 2.024 63.214 61.300 -0.183 0.000 1.317 53 I CB -0.642 37.140 38.000 -0.363 0.000 1.031 53 I HN 0.363 nan 8.210 nan 0.000 0.401 54 T N 0.614 115.165 114.554 -0.004 0.000 2.570 54 T HA -0.235 4.114 4.350 -0.001 0.000 0.266 54 T C 1.886 176.682 174.700 0.160 0.000 1.071 54 T CA 1.744 63.916 62.100 0.121 0.000 1.172 54 T CB -1.240 67.686 68.868 0.096 0.000 0.864 54 T HN 0.614 nan 8.240 nan 0.000 0.421 55 G N 2.033 110.887 108.800 0.089 0.000 2.599 55 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.219 55 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.219 55 G C 1.509 176.470 174.900 0.102 0.000 1.193 55 G CA 1.322 46.471 45.100 0.082 0.000 0.778 55 G HN 0.423 nan 8.290 nan 0.000 0.589 56 L N -0.316 120.963 121.223 0.093 0.000 2.013 56 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 56 L C 2.452 179.419 176.870 0.161 0.000 1.073 56 L CA 2.067 56.969 54.840 0.104 0.000 0.753 56 L CB -1.217 40.888 42.059 0.076 0.000 0.890 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 Y N -0.040 120.276 120.300 0.026 0.000 2.049 57 Y HA -0.279 4.271 4.550 -0.000 0.000 0.277 57 Y C 2.377 178.321 175.900 0.072 0.000 1.143 57 Y CA 2.231 60.347 58.100 0.026 0.000 1.115 57 Y CB -0.784 37.681 38.460 0.009 0.000 0.975 57 Y HN 0.204 nan 8.280 nan 0.000 0.487 58 L N -1.049 120.170 121.223 -0.007 0.000 1.956 58 L HA -0.304 4.036 4.340 -0.001 0.000 0.216 58 L C 2.414 179.371 176.870 0.145 0.000 1.073 58 L CA 1.829 56.691 54.840 0.037 0.000 0.762 58 L CB -1.469 40.651 42.059 0.102 0.000 0.889 58 L HN 0.146 nan 8.230 nan 0.000 0.433 59 V N 0.466 120.452 119.914 0.120 0.000 2.223 59 V HA -0.428 3.692 4.120 -0.001 0.000 0.253 59 V C 2.821 179.003 176.094 0.148 0.000 1.061 59 V CA 3.049 65.424 62.300 0.125 0.000 1.035 59 V CB -1.403 30.475 31.823 0.092 0.000 0.653 59 V HN 0.793 nan 8.190 nan 0.000 0.454 60 T N -1.249 113.382 114.554 0.129 0.000 2.699 60 T HA -0.304 4.046 4.350 -0.001 0.000 0.268 60 T C 1.732 176.562 174.700 0.217 0.000 1.036 60 T CA 2.107 64.310 62.100 0.171 0.000 1.147 60 T CB -0.664 68.312 68.868 0.180 0.000 0.862 60 T HN 0.492 nan 8.240 nan 0.000 0.446 61 N N 1.875 120.611 118.700 0.060 0.000 2.120 61 N HA -0.020 4.720 4.740 -0.001 0.000 0.188 61 N C 2.379 177.983 175.510 0.156 0.000 1.024 61 N CA 1.535 54.535 53.050 -0.083 0.000 0.852 61 N CB -0.704 37.392 38.487 -0.652 0.000 1.003 61 N HN 0.662 nan 8.380 nan 0.000 0.424 62 A N 1.860 124.927 122.820 0.412 0.000 1.865 62 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 62 A C 2.454 180.292 177.584 0.423 0.000 1.191 62 A CA 1.114 53.514 52.037 0.603 0.000 0.623 62 A CB -0.945 18.386 19.000 0.551 0.000 0.826 62 A HN 0.216 nan 8.150 nan 0.000 0.444 63 L N -2.260 119.116 121.223 0.256 0.000 1.990 63 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 63 L C 2.573 179.487 176.870 0.073 0.000 1.072 63 L CA 1.852 56.765 54.840 0.122 0.000 0.755 63 L CB -0.637 41.445 42.059 0.038 0.000 0.889 63 L HN 0.420 nan 8.230 nan 0.000 0.432 64 F N -0.223 119.755 119.950 0.047 0.000 2.069 64 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 64 F C 2.603 178.450 175.800 0.079 0.000 1.113 64 F CA 1.499 59.491 58.000 -0.013 0.000 1.214 64 F CB -0.674 38.314 39.000 -0.020 0.000 0.978 64 F HN 0.050 nan 8.300 nan 0.000 0.474 65 A N 0.172 123.221 122.820 0.381 0.000 1.881 65 A HA -0.271 4.049 4.320 -0.001 0.000 0.219 65 A C 2.072 179.872 177.584 0.360 0.000 1.215 65 A CA 2.154 54.418 52.037 0.378 0.000 0.648 65 A CB -1.258 17.805 19.000 0.105 0.000 0.832 65 A HN 0.294 nan 8.150 nan 0.000 0.455 66 L N -0.473 120.950 121.223 0.334 0.000 2.013 66 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 66 L C 3.071 180.001 176.870 0.100 0.000 1.073 66 L CA 2.181 57.154 54.840 0.221 0.000 0.753 66 L CB -1.185 40.962 42.059 0.147 0.000 0.890 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 A N -1.513 121.298 122.820 -0.015 0.000 1.903 67 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 67 A C 2.259 179.789 177.584 -0.089 0.000 1.191 67 A CA 2.153 54.103 52.037 -0.145 0.000 0.638 67 A CB -1.100 17.679 19.000 -0.369 0.000 0.823 67 A HN 0.477 nan 8.150 nan 0.000 0.451 68 Y N -0.237 120.140 120.300 0.130 0.000 2.114 68 Y HA -0.168 4.382 4.550 -0.001 0.000 0.284 68 Y C 2.385 178.344 175.900 0.097 0.000 1.143 68 Y CA 1.453 59.635 58.100 0.137 0.000 1.135 68 Y CB -0.368 38.210 38.460 0.196 0.000 0.980 68 Y HN 0.165 nan 8.280 nan 0.000 0.499 69 L N -0.646 120.738 121.223 0.267 0.000 2.079 69 L HA -0.288 4.052 4.340 -0.001 0.000 0.210 69 L C 2.704 179.649 176.870 0.124 0.000 1.081 69 L CA 1.050 55.999 54.840 0.182 0.000 0.752 69 L CB -0.929 41.244 42.059 0.190 0.000 0.896 69 L HN 0.283 nan 8.230 nan 0.000 0.433 70 A N -0.630 122.249 122.820 0.099 0.000 1.940 70 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 70 A C 2.427 180.041 177.584 0.049 0.000 1.176 70 A CA 1.933 54.002 52.037 0.053 0.000 0.631 70 A CB -1.025 17.986 19.000 0.019 0.000 0.814 70 A HN 0.542 nan 8.150 nan 0.000 0.446 71 C N -1.778 117.561 119.300 0.064 0.000 2.455 71 C HA 0.397 4.856 4.460 -0.001 0.000 0.281 71 C C 1.576 176.605 174.990 0.065 0.000 1.237 71 C CA 0.837 59.893 59.018 0.064 0.000 1.726 71 C CB -1.465 26.329 27.740 0.089 0.000 2.068 71 C HN 1.370 nan 8.230 nan 0.000 0.466 72 G N 0.415 109.266 108.800 0.085 0.000 3.220 72 G HA2 0.251 4.210 3.960 -0.001 0.000 0.636 72 G HA3 0.251 4.210 3.960 -0.001 0.000 0.636 72 G C -0.735 174.193 174.900 0.047 0.000 1.226 72 G CA -0.178 44.960 45.100 0.063 0.000 1.177 72 G HN 0.370 nan 8.290 nan 0.000 0.527 73 D N -0.632 119.789 120.400 0.036 0.000 2.689 73 D HA -0.203 4.436 4.640 -0.001 0.000 0.237 73 D C 1.603 177.895 176.300 -0.013 0.000 1.148 73 D CA 1.749 55.751 54.000 0.003 0.000 0.656 73 D CB -1.372 39.430 40.800 0.004 0.000 1.050 73 D HN 1.483 nan 8.370 nan 0.000 0.426 74 V N -2.192 117.714 119.914 -0.013 0.000 3.444 74 V HA 0.307 4.426 4.120 -0.001 0.000 0.308 74 V C 0.951 176.963 176.094 -0.137 0.000 1.371 74 V CA -0.167 62.118 62.300 -0.025 0.000 1.141 74 V CB -0.025 31.834 31.823 0.060 0.000 1.037 74 V HN 0.224 nan 8.190 nan 0.000 0.433 75 I N 0.990 121.419 120.570 -0.234 0.000 2.418 75 I HA 0.454 4.624 4.170 -0.001 0.000 0.287 75 I C 0.141 176.096 176.117 -0.270 0.000 1.008 75 I CA -0.722 60.329 61.300 -0.416 0.000 1.104 75 I CB 1.956 39.453 38.000 -0.838 0.000 1.264 75 I HN 0.011 nan 8.210 nan 0.000 0.438 76 E N 6.096 126.166 120.200 -0.215 0.000 2.534 76 E HA -0.106 4.244 4.350 -0.001 0.000 0.264 76 E C 0.434 176.956 176.600 -0.130 0.000 0.981 76 E CA 0.952 57.273 56.400 -0.132 0.000 0.948 76 E CB 0.161 29.805 29.700 -0.093 0.000 0.934 76 E HN 0.539 nan 8.360 nan 0.000 0.459 77 N N 0.466 119.116 118.700 -0.083 0.000 2.693 77 N HA -0.252 4.487 4.740 -0.001 0.000 0.249 77 N C -1.312 174.157 175.510 -0.068 0.000 1.119 77 N CA 1.061 54.073 53.050 -0.063 0.000 0.717 77 N CB -1.215 37.242 38.487 -0.050 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.603 123.371 122.820 -0.087 0.000 2.304 78 A HA 0.508 4.828 4.320 -0.001 0.000 0.323 78 A C 0.590 178.153 177.584 -0.034 0.000 1.195 78 A CA -0.573 51.421 52.037 -0.073 0.000 0.826 78 A CB 0.891 19.814 19.000 -0.129 0.000 1.184 78 A HN 0.214 nan 8.150 nan 0.000 0.496 79 R N 2.298 122.794 120.500 -0.007 0.000 2.538 79 R HA 0.128 4.468 4.340 -0.001 0.000 0.282 79 R C -2.373 173.935 176.300 0.013 0.000 1.009 79 R CA -0.893 55.211 56.100 0.008 0.000 1.063 79 R CB -0.232 30.083 30.300 0.025 0.000 0.945 79 R HN 0.447 nan 8.270 nan 0.000 0.414 80 P HA -0.072 nan 4.420 nan 0.000 0.262 80 P C 0.154 177.476 177.300 0.036 0.000 1.182 80 P CA 0.732 63.842 63.100 0.017 0.000 0.761 80 P CB 0.505 32.213 31.700 0.014 0.000 0.795 81 G N 2.490 111.318 108.800 0.046 0.000 2.369 81 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.286 81 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.286 81 G C 0.063 175.018 174.900 0.092 0.000 0.938 81 G CA 0.446 45.589 45.100 0.070 0.000 1.271 81 G HN 0.764 nan 8.290 nan 0.000 0.488 82 S N -0.028 115.738 115.700 0.109 0.000 2.659 82 S HA 0.598 5.067 4.470 -0.001 0.000 0.312 82 S C 0.756 175.475 174.600 0.198 0.000 1.114 82 S CA -0.181 58.105 58.200 0.143 0.000 1.063 82 S CB 1.439 64.705 63.200 0.111 0.000 0.996 82 S HN 0.900 nan 8.310 nan 0.000 0.478 83 F N 4.683 124.685 119.950 0.086 0.000 2.126 83 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 83 F C 2.163 178.051 175.800 0.146 0.000 1.096 83 F CA 2.392 60.455 58.000 0.105 0.000 1.255 83 F CB -0.903 38.129 39.000 0.054 0.000 0.997 83 F HN 0.695 nan 8.300 nan 0.000 0.479 84 T N 0.430 115.052 114.554 0.114 0.000 2.580 84 T HA -0.257 4.093 4.350 -0.001 0.000 0.265 84 T C 1.407 176.216 174.700 0.182 0.000 1.063 84 T CA 1.910 64.061 62.100 0.085 0.000 1.170 84 T CB -0.685 68.336 68.868 0.255 0.000 0.863 84 T HN 0.233 nan 8.240 nan 0.000 0.418 85 D N 1.456 121.976 120.400 0.199 0.000 2.126 85 D HA -0.127 4.513 4.640 -0.001 0.000 0.190 85 D C 2.344 178.737 176.300 0.155 0.000 1.001 85 D CA 1.568 55.681 54.000 0.188 0.000 0.841 85 D CB -0.710 40.149 40.800 0.098 0.000 0.949 85 D HN 0.434 nan 8.370 nan 0.000 0.446 86 A N 0.048 122.913 122.820 0.074 0.000 1.883 86 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 86 A C 2.165 179.772 177.584 0.040 0.000 1.186 86 A CA 1.525 53.615 52.037 0.088 0.000 0.624 86 A CB -1.144 17.928 19.000 0.120 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.358 119.348 119.950 -0.406 0.000 2.046 87 F HA -0.210 4.316 4.527 -0.001 0.000 0.297 87 F C 2.018 177.630 175.800 -0.314 0.000 1.123 87 F CA 2.110 59.782 58.000 -0.547 0.000 1.199 87 F CB -0.562 37.831 39.000 -1.011 0.000 0.972 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.826 119.116 119.950 -0.013 0.000 2.161 88 F HA -0.208 4.318 4.527 -0.001 0.000 0.300 88 F C 2.282 178.025 175.800 -0.095 0.000 1.089 88 F CA 1.376 59.337 58.000 -0.065 0.000 1.282 88 F CB -0.840 38.218 39.000 0.097 0.000 1.010 88 F HN 0.131 nan 8.300 nan 0.000 0.485 89 F N 0.672 120.627 119.950 0.008 0.000 2.095 89 F HA -0.275 4.251 4.527 -0.001 0.000 0.298 89 F C 2.705 178.400 175.800 -0.174 0.000 1.104 89 F CA 1.632 59.575 58.000 -0.095 0.000 1.232 89 F CB -1.132 37.762 39.000 -0.177 0.000 0.987 89 F HN -0.045 nan 8.300 nan 0.000 0.475 90 S N 0.050 115.529 115.700 -0.367 0.000 2.370 90 S HA -0.187 4.283 4.470 -0.001 0.000 0.226 90 S C 2.316 176.606 174.600 -0.517 0.000 1.033 90 S CA 2.173 60.105 58.200 -0.448 0.000 1.011 90 S CB -1.267 61.810 63.200 -0.204 0.000 0.852 90 S HN 0.472 nan 8.310 nan 0.000 0.457 91 V N 0.901 120.497 119.914 -0.530 0.000 2.270 91 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 91 V C 2.380 178.307 176.094 -0.278 0.000 1.043 91 V CA 2.043 64.097 62.300 -0.411 0.000 1.014 91 V CB -1.488 30.097 31.823 -0.396 0.000 0.645 91 V HN 0.631 nan 8.190 nan 0.000 0.447 92 Q N 0.076 119.730 119.800 -0.242 0.000 2.197 92 Q HA -0.211 4.129 4.340 -0.001 0.000 0.207 92 Q C 2.343 178.153 176.000 -0.316 0.000 0.984 92 Q CA 2.229 57.894 55.803 -0.231 0.000 0.869 92 Q CB -0.701 27.960 28.738 -0.129 0.000 0.906 92 Q HN 0.728 nan 8.270 nan 0.000 0.426 93 T N 0.725 114.989 114.554 -0.484 0.000 2.770 93 T HA -0.031 4.318 4.350 -0.001 0.000 0.258 93 T C 1.670 176.162 174.700 -0.345 0.000 1.039 93 T CA 0.844 62.649 62.100 -0.492 0.000 1.143 93 T CB -0.066 68.335 68.868 -0.779 0.000 0.866 93 T HN 0.270 nan 8.240 nan 0.000 0.428 94 M N 0.349 119.735 119.600 -0.357 0.000 2.319 94 M HA 0.129 4.609 4.480 -0.001 0.000 0.265 94 M C 1.974 178.174 176.300 -0.168 0.000 1.068 94 M CA 1.325 56.455 55.300 -0.284 0.000 1.118 94 M CB -0.139 32.268 32.600 -0.323 0.000 1.395 94 M HN 0.281 nan 8.290 nan 0.000 0.435 95 A N 0.034 122.768 122.820 -0.143 0.000 2.218 95 A HA 0.064 4.384 4.320 -0.001 0.000 0.209 95 A C 1.219 178.724 177.584 -0.131 0.000 1.168 95 A CA 1.172 53.147 52.037 -0.102 0.000 0.804 95 A CB -0.783 18.179 19.000 -0.063 0.000 0.834 95 A HN 0.810 nan 8.150 nan 0.000 0.482 96 T N -2.644 111.815 114.554 -0.158 0.000 4.252 96 T HA -0.221 4.128 4.350 -0.001 0.000 0.331 96 T C 0.790 175.393 174.700 -0.162 0.000 0.771 96 T CA 1.324 63.337 62.100 -0.145 0.000 1.939 96 T CB -2.953 65.851 68.868 -0.106 0.000 1.907 96 T HN 0.513 nan 8.240 nan 0.000 0.892 97 I N 1.010 121.443 120.570 -0.229 0.000 2.202 97 I HA 0.209 4.379 4.170 -0.001 0.000 0.242 97 I C 2.389 178.337 176.117 -0.283 0.000 1.091 97 I CA 0.880 61.984 61.300 -0.326 0.000 1.368 97 I CB -0.991 36.664 38.000 -0.575 0.000 1.058 97 I HN 0.864 nan 8.210 nan 0.000 0.410 98 G N 0.515 109.169 108.800 -0.244 0.000 2.359 98 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.298 98 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.298 98 G C 0.338 175.221 174.900 -0.027 0.000 1.030 98 G CA 0.338 45.375 45.100 -0.106 0.000 1.149 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 Y N -0.331 119.974 120.300 0.008 0.000 2.030 99 Y HA 0.018 4.568 4.550 -0.001 0.000 0.274 99 Y C 2.730 178.638 175.900 0.013 0.000 1.153 99 Y CA 1.785 59.890 58.100 0.008 0.000 1.115 99 Y CB 0.084 38.549 38.460 0.008 0.000 0.969 99 Y HN 1.102 nan 8.280 nan 0.000 0.488 100 G N -1.809 107.116 108.800 0.209 0.000 2.318 100 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.172 100 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.172 100 G C 0.996 175.943 174.900 0.078 0.000 1.002 100 G CA 0.229 45.398 45.100 0.116 0.000 0.697 100 G HN 0.252 nan 8.290 nan 0.000 0.483 101 K N -0.114 120.334 120.400 0.081 0.000 2.007 101 K HA 0.206 4.526 4.320 -0.001 0.000 0.206 101 K C 0.871 177.478 176.600 0.010 0.000 1.047 101 K CA 0.712 57.017 56.287 0.030 0.000 0.937 101 K CB -0.194 32.312 32.500 0.012 0.000 0.718 101 K HN 0.422 nan 8.250 nan 0.000 0.438 102 L N 2.271 123.517 121.223 0.037 0.000 2.292 102 L HA 0.406 4.746 4.340 -0.001 0.000 0.284 102 L C -0.215 176.646 176.870 -0.014 0.000 1.065 102 L CA -0.384 54.420 54.840 -0.060 0.000 0.806 102 L CB 1.009 43.053 42.059 -0.026 0.000 1.175 102 L HN 0.066 nan 8.230 nan 0.000 0.431 103 I N 3.366 123.846 120.570 -0.150 0.000 2.894 103 I HA 0.421 4.591 4.170 -0.001 0.000 0.302 103 I C -2.365 173.666 176.117 -0.144 0.000 1.188 103 I CA -2.171 59.105 61.300 -0.041 0.000 1.014 103 I CB 2.976 40.969 38.000 -0.012 0.000 1.242 103 I HN 0.387 nan 8.210 nan 0.000 0.430 104 P HA 0.247 nan 4.420 nan 0.000 0.269 104 P C -0.977 176.314 177.300 -0.014 0.000 1.215 104 P CA 0.234 63.339 63.100 0.008 0.000 0.780 104 P CB 0.947 32.724 31.700 0.128 0.000 0.898 105 I N 0.871 121.436 120.570 -0.008 0.000 2.500 105 I HA 0.517 4.686 4.170 -0.001 0.000 0.286 105 I C 0.449 176.584 176.117 0.030 0.000 1.063 105 I CA -0.200 61.101 61.300 0.001 0.000 1.062 105 I CB 1.561 39.548 38.000 -0.023 0.000 1.223 105 I HN 0.673 nan 8.210 nan 0.000 0.435 106 G N 6.660 115.480 108.800 0.033 0.000 2.781 106 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.683 106 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.683 106 G C -2.636 172.297 174.900 0.055 0.000 1.390 106 G CA -0.923 44.200 45.100 0.039 0.000 0.850 106 G HN 0.448 nan 8.290 nan 0.000 0.557 107 P HA -0.054 nan 4.420 nan 0.000 0.215 107 P C 2.404 179.745 177.300 0.068 0.000 1.157 107 P CA 1.614 64.745 63.100 0.052 0.000 0.868 107 P CB 0.004 31.727 31.700 0.038 0.000 0.788 108 L N -0.969 120.295 121.223 0.068 0.000 1.989 108 L HA -0.220 4.120 4.340 -0.001 0.000 0.211 108 L C 2.542 179.492 176.870 0.133 0.000 1.071 108 L CA 1.873 56.760 54.840 0.078 0.000 0.749 108 L CB -1.573 40.526 42.059 0.066 0.000 0.890 108 L HN -0.039 nan 8.230 nan 0.000 0.431 109 A N 0.721 123.639 122.820 0.164 0.000 1.859 109 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 109 A C 2.099 179.857 177.584 0.291 0.000 1.198 109 A CA 2.306 54.508 52.037 0.274 0.000 0.629 109 A CB -0.789 18.317 19.000 0.177 0.000 0.830 109 A HN 0.525 nan 8.150 nan 0.000 0.446 110 N N -0.658 118.151 118.700 0.181 0.000 2.188 110 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 110 N C 1.772 177.368 175.510 0.143 0.000 1.018 110 N CA 1.821 54.966 53.050 0.158 0.000 0.858 110 N CB -0.669 37.879 38.487 0.102 0.000 0.989 110 N HN 0.542 nan 8.380 nan 0.000 0.426 111 T N 2.648 117.273 114.554 0.117 0.000 2.684 111 T HA -0.080 4.270 4.350 -0.001 0.000 0.267 111 T C 2.181 176.952 174.700 0.119 0.000 1.036 111 T CA 0.717 62.873 62.100 0.093 0.000 1.148 111 T CB -0.408 68.500 68.868 0.067 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.740 122.051 121.223 0.147 0.000 2.129 112 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 112 L C 2.615 179.635 176.870 0.251 0.000 1.087 112 L CA 0.940 55.884 54.840 0.173 0.000 0.757 112 L CB -0.650 41.435 42.059 0.044 0.000 0.896 112 L HN 0.191 nan 8.230 nan 0.000 0.434 113 V N -0.426 119.642 119.914 0.257 0.000 2.244 113 V HA -0.296 3.823 4.120 -0.001 0.000 0.244 113 V C 2.683 178.817 176.094 0.068 0.000 1.042 113 V CA 2.394 64.797 62.300 0.172 0.000 1.006 113 V CB -0.911 31.010 31.823 0.164 0.000 0.641 113 V HN 0.666 nan 8.190 nan 0.000 0.446 114 T N -1.635 112.963 114.554 0.073 0.000 3.051 114 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 114 T C 1.731 176.453 174.700 0.036 0.000 1.127 114 T CA 1.512 63.636 62.100 0.039 0.000 1.107 114 T CB -0.207 68.686 68.868 0.042 0.000 0.898 114 T HN 0.261 nan 8.240 nan 0.000 0.517 115 L N 0.442 121.708 121.223 0.071 0.000 2.102 115 L HA 0.306 4.646 4.340 -0.001 0.000 0.202 115 L C 2.682 179.589 176.870 0.062 0.000 1.076 115 L CA 1.581 56.482 54.840 0.100 0.000 0.761 115 L CB -0.477 41.689 42.059 0.178 0.000 0.921 115 L HN 0.295 nan 8.230 nan 0.000 0.444 116 E N -0.421 119.754 120.200 -0.041 0.000 2.023 116 E HA -0.291 4.059 4.350 -0.001 0.000 0.196 116 E C 2.141 178.605 176.600 -0.226 0.000 1.003 116 E CA 1.498 57.662 56.400 -0.392 0.000 0.809 116 E CB -0.253 29.078 29.700 -0.615 0.000 0.755 116 E HN 0.538 nan 8.360 nan 0.000 0.449 117 A N 1.125 123.857 122.820 -0.148 0.000 1.882 117 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 117 A C 2.266 179.805 177.584 -0.075 0.000 1.253 117 A CA 2.218 54.191 52.037 -0.107 0.000 0.664 117 A CB -1.272 17.689 19.000 -0.066 0.000 0.838 117 A HN 0.461 nan 8.150 nan 0.000 0.460 118 L N -0.705 120.494 121.223 -0.040 0.000 2.079 118 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 118 L C 2.484 179.344 176.870 -0.017 0.000 1.081 118 L CA 2.455 57.285 54.840 -0.017 0.000 0.752 118 L CB -0.738 41.324 42.059 0.006 0.000 0.896 118 L HN 0.484 nan 8.230 nan 0.000 0.433 119 C N 0.322 119.609 119.300 -0.021 0.000 2.429 119 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 119 C C 2.804 177.776 174.990 -0.030 0.000 1.262 119 C CA 0.833 59.850 59.018 -0.002 0.000 1.733 119 C CB -1.833 25.913 27.740 0.010 0.000 2.010 119 C HN 0.807 nan 8.230 nan 0.000 0.483 120 G N -0.143 108.610 108.800 -0.079 0.000 2.418 120 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.217 120 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.217 120 G C 1.324 176.198 174.900 -0.042 0.000 1.158 120 G CA 0.743 45.801 45.100 -0.070 0.000 0.771 120 G HN 0.386 nan 8.290 nan 0.000 0.545 121 M N 0.549 120.124 119.600 -0.041 0.000 2.618 121 M HA 0.356 4.836 4.480 -0.001 0.000 0.240 121 M C 2.017 178.309 176.300 -0.013 0.000 1.123 121 M CA 0.046 55.328 55.300 -0.030 0.000 1.060 121 M CB -0.435 32.144 32.600 -0.034 0.000 1.535 121 M HN 0.192 nan 8.290 nan 0.000 0.507 122 L N -1.172 120.049 121.223 -0.004 0.000 2.202 122 L HA 0.090 4.430 4.340 -0.001 0.000 0.205 122 L C 2.451 179.331 176.870 0.018 0.000 1.083 122 L CA 0.874 55.721 54.840 0.011 0.000 0.790 122 L CB -1.016 41.054 42.059 0.020 0.000 0.942 122 L HN 0.330 nan 8.230 nan 0.000 0.452 123 G N 0.589 109.398 108.800 0.015 0.000 2.418 123 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 123 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 123 G C 1.592 176.500 174.900 0.012 0.000 1.158 123 G CA 0.635 45.749 45.100 0.022 0.000 0.771 123 G HN 0.193 nan 8.290 nan 0.000 0.545 124 L N 1.229 122.448 121.223 -0.006 0.000 2.046 124 L HA 0.111 4.451 4.340 -0.001 0.000 0.208 124 L C 3.080 179.959 176.870 0.014 0.000 1.077 124 L CA 2.132 56.967 54.840 -0.009 0.000 0.747 124 L CB -0.504 41.541 42.059 -0.024 0.000 0.896 124 L HN 0.230 nan 8.230 nan 0.000 0.432 125 A N -1.290 121.539 122.820 0.015 0.000 1.902 125 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 125 A C 2.240 179.849 177.584 0.043 0.000 1.181 125 A CA 1.983 54.033 52.037 0.021 0.000 0.623 125 A CB -1.030 17.978 19.000 0.014 0.000 0.818 125 A HN 0.303 nan 8.150 nan 0.000 0.443 126 V N -0.279 119.667 119.914 0.053 0.000 2.358 126 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 126 V C 3.040 179.204 176.094 0.117 0.000 1.047 126 V CA 1.778 64.127 62.300 0.082 0.000 1.035 126 V CB -1.193 30.680 31.823 0.083 0.000 0.658 126 V HN 0.614 nan 8.190 nan 0.000 0.452 127 A N 0.205 123.085 122.820 0.100 0.000 1.858 127 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 127 A C 2.471 180.163 177.584 0.180 0.000 1.190 127 A CA 2.250 54.370 52.037 0.138 0.000 0.617 127 A CB -1.003 18.035 19.000 0.064 0.000 0.827 127 A HN 0.564 nan 8.150 nan 0.000 0.443 128 A N 0.077 122.968 122.820 0.118 0.000 1.859 128 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 128 A C 2.469 180.156 177.584 0.172 0.000 1.209 128 A CA 2.860 54.969 52.037 0.121 0.000 0.639 128 A CB -1.336 17.705 19.000 0.068 0.000 0.835 128 A HN 0.636 nan 8.150 nan 0.000 0.450 129 S N 0.248 116.032 115.700 0.140 0.000 2.365 129 S HA -0.202 4.268 4.470 -0.001 0.000 0.225 129 S C 1.859 176.600 174.600 0.236 0.000 1.039 129 S CA 1.692 59.985 58.200 0.155 0.000 1.033 129 S CB -0.767 62.494 63.200 0.101 0.000 0.887 129 S HN 0.461 nan 8.310 nan 0.000 0.447 130 L N 1.400 122.764 121.223 0.236 0.000 1.956 130 L HA -0.164 4.176 4.340 -0.001 0.000 0.216 130 L C 2.475 179.447 176.870 0.170 0.000 1.073 130 L CA 1.188 56.161 54.840 0.222 0.000 0.762 130 L CB -0.855 41.409 42.059 0.342 0.000 0.889 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 I N -0.527 120.212 120.570 0.281 0.000 2.074 131 I HA -0.438 3.732 4.170 -0.001 0.000 0.238 131 I C 2.592 178.884 176.117 0.292 0.000 1.037 131 I CA 2.299 63.780 61.300 0.301 0.000 1.301 131 I CB -1.340 36.819 38.000 0.265 0.000 1.016 131 I HN 0.344 nan 8.210 nan 0.000 0.400 132 Y N 1.786 122.181 120.300 0.159 0.000 2.165 132 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 132 Y C 2.643 178.637 175.900 0.158 0.000 1.155 132 Y CA 2.148 60.352 58.100 0.174 0.000 1.164 132 Y CB -0.224 38.308 38.460 0.120 0.000 0.978 132 Y HN 0.150 nan 8.280 nan 0.000 0.513 133 A N 1.538 124.601 122.820 0.405 0.000 1.865 133 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 133 A C 2.259 179.847 177.584 0.007 0.000 1.191 133 A CA 2.199 54.382 52.037 0.243 0.000 0.623 133 A CB -0.706 18.439 19.000 0.241 0.000 0.826 133 A HN 0.666 nan 8.150 nan 0.000 0.444 134 R N -2.392 118.075 120.500 -0.054 0.000 2.115 134 R HA 0.033 4.373 4.340 -0.001 0.000 0.226 134 R C 1.953 178.269 176.300 0.027 0.000 1.100 134 R CA 1.317 57.317 56.100 -0.167 0.000 0.980 134 R CB -0.567 29.423 30.300 -0.516 0.000 0.875 134 R HN 0.440 nan 8.270 nan 0.000 0.445 135 F N 3.311 123.251 119.950 -0.017 0.000 2.206 135 F HA -0.034 4.493 4.527 -0.001 0.000 0.298 135 F C 1.085 176.781 175.800 -0.173 0.000 1.090 135 F CA 1.233 59.237 58.000 0.005 0.000 1.323 135 F CB 0.043 39.045 39.000 0.004 0.000 1.028 135 F HN -0.057 nan 8.300 nan 0.000 0.492 136 T N 0.289 114.667 114.554 -0.295 0.000 4.058 136 T HA 0.339 4.689 4.350 -0.001 0.000 0.252 136 T C -0.056 174.443 174.700 -0.336 0.000 1.264 136 T CA -0.496 61.349 62.100 -0.424 0.000 1.094 136 T CB -0.865 67.597 68.868 -0.675 0.000 1.316 136 T HN 0.119 nan 8.240 nan 0.000 0.872 137 R N 2.095 122.376 120.500 -0.364 0.000 2.337 137 R HA 0.496 4.835 4.340 -0.001 0.000 0.319 137 R C -2.692 173.315 176.300 -0.488 0.000 0.954 137 R CA -1.684 54.217 56.100 -0.332 0.000 0.840 137 R CB 1.024 31.179 30.300 -0.241 0.000 1.164 137 R HN 0.327 nan 8.270 nan 0.000 0.472 138 P HA 0.250 nan 4.420 nan 0.000 0.278 138 P C -0.795 176.150 177.300 -0.592 0.000 1.266 138 P CA -0.558 61.890 63.100 -1.086 0.000 0.807 138 P CB 0.980 31.888 31.700 -1.319 0.000 1.094 139 T N -2.751 111.509 114.554 -0.489 0.000 2.937 139 T HA 0.679 5.028 4.350 -0.001 0.000 0.297 139 T C -0.305 174.411 174.700 0.027 0.000 0.991 139 T CA -0.926 61.067 62.100 -0.178 0.000 0.990 139 T CB 1.053 69.841 68.868 -0.134 0.000 0.991 139 T HN 0.474 nan 8.240 nan 0.000 0.440 140 A N 2.044 124.936 122.820 0.120 0.000 2.566 140 A HA 0.487 4.807 4.320 -0.001 0.000 0.245 140 A C 1.450 179.135 177.584 0.168 0.000 1.056 140 A CA 0.107 52.314 52.037 0.282 0.000 0.757 140 A CB -0.420 18.769 19.000 0.315 0.000 0.979 140 A HN 1.379 nan 8.150 nan 0.000 0.508 141 G N 2.214 111.140 108.800 0.210 0.000 3.318 141 G HA2 0.363 4.323 3.960 -0.001 0.000 0.230 141 G HA3 0.363 4.323 3.960 -0.001 0.000 0.230 141 G C 0.156 175.039 174.900 -0.028 0.000 1.317 141 G CA 0.016 45.165 45.100 0.082 0.000 1.197 141 G HN 0.629 nan 8.290 nan 0.000 0.514 142 V N 0.736 120.609 119.914 -0.068 0.000 2.465 142 V HA 0.418 4.538 4.120 -0.001 0.000 0.279 142 V C -0.049 175.903 176.094 -0.237 0.000 1.045 142 V CA -0.895 61.258 62.300 -0.246 0.000 0.938 142 V CB 1.599 33.120 31.823 -0.502 0.000 0.986 142 V HN 0.243 nan 8.190 nan 0.000 0.467 143 L N 5.480 126.512 121.223 -0.319 0.000 2.322 143 L HA 0.676 5.015 4.340 -0.001 0.000 0.281 143 L C -0.975 175.776 176.870 -0.199 0.000 1.014 143 L CA 0.113 54.842 54.840 -0.186 0.000 0.815 143 L CB 1.236 43.144 42.059 -0.253 0.000 1.247 143 L HN 0.435 nan 8.230 nan 0.000 0.421 144 F N 2.492 122.444 119.950 0.002 0.000 2.420 144 F HA 0.442 4.968 4.527 -0.000 0.000 0.342 144 F C 0.792 176.718 175.800 0.211 0.000 1.113 144 F CA -0.534 57.459 58.000 -0.013 0.000 1.059 144 F CB 1.447 40.151 39.000 -0.494 0.000 1.128 144 F HN 0.604 nan 8.300 nan 0.000 0.475 145 S N 0.592 116.459 115.700 0.278 0.000 2.626 145 S HA -0.054 4.415 4.470 -0.001 0.000 0.303 145 S C 1.219 176.095 174.600 0.461 0.000 1.256 145 S CA -0.107 58.127 58.200 0.057 0.000 1.069 145 S CB 0.543 63.530 63.200 -0.355 0.000 0.807 145 S HN 0.814 nan 8.310 nan 0.000 0.500 146 S N 2.668 118.744 115.700 0.627 0.000 2.440 146 S HA -0.048 4.422 4.470 -0.001 0.000 0.238 146 S C 0.742 175.605 174.600 0.437 0.000 1.010 146 S CA 0.329 58.794 58.200 0.443 0.000 0.972 146 S CB -0.329 62.947 63.200 0.126 0.000 0.774 146 S HN 0.733 nan 8.310 nan 0.000 0.501 147 R N -0.126 120.528 120.500 0.257 0.000 2.867 147 R HA 0.640 4.979 4.340 -0.001 0.000 0.268 147 R C -0.447 175.691 176.300 -0.269 0.000 1.014 147 R CA -0.651 55.424 56.100 -0.042 0.000 0.946 147 R CB 1.350 31.606 30.300 -0.074 0.000 1.208 147 R HN 0.305 nan 8.270 nan 0.000 0.477 148 M N 0.616 119.892 119.600 -0.539 0.000 2.706 148 M HA 0.624 5.104 4.480 -0.001 0.000 0.304 148 M C 0.015 176.028 176.300 -0.478 0.000 1.217 148 M CA -1.242 53.764 55.300 -0.491 0.000 0.922 148 M CB 1.975 34.166 32.600 -0.683 0.000 1.637 148 M HN 0.403 nan 8.290 nan 0.000 0.492 149 V N -0.575 119.060 119.914 -0.464 0.000 2.971 149 V HA 0.666 4.786 4.120 -0.001 0.000 0.309 149 V C -1.443 174.363 176.094 -0.479 0.000 1.130 149 V CA -0.772 61.216 62.300 -0.520 0.000 0.964 149 V CB 2.265 33.726 31.823 -0.604 0.000 1.029 149 V HN 0.829 nan 8.190 nan 0.000 0.427 150 I N 4.397 124.641 120.570 -0.543 0.000 2.362 150 I HA 0.789 4.959 4.170 -0.001 0.000 0.289 150 I C 0.030 175.987 176.117 -0.266 0.000 0.994 150 I CA -0.051 60.974 61.300 -0.458 0.000 1.158 150 I CB 1.692 39.231 38.000 -0.769 0.000 1.315 150 I HN 1.101 nan 8.210 nan 0.000 0.451 151 S N 3.574 119.176 115.700 -0.162 0.000 2.587 151 S HA 0.398 4.868 4.470 -0.001 0.000 0.269 151 S C -1.563 173.065 174.600 0.046 0.000 1.154 151 S CA -1.045 57.094 58.200 -0.102 0.000 0.824 151 S CB 1.989 65.013 63.200 -0.293 0.000 1.118 151 S HN 0.417 nan 8.310 nan 0.000 0.462 152 D N 1.259 121.731 120.400 0.119 0.000 2.317 152 D HA 0.551 5.191 4.640 -0.001 0.000 0.252 152 D C -0.903 175.536 176.300 0.232 0.000 1.174 152 D CA 0.418 54.504 54.000 0.144 0.000 0.866 152 D CB 0.449 41.314 40.800 0.108 0.000 1.127 152 D HN 0.464 nan 8.370 nan 0.000 0.467 153 F N 0.988 120.966 119.950 0.047 0.000 2.551 153 F HA 0.276 4.803 4.527 -0.001 0.000 0.316 153 F C 0.545 176.361 175.800 0.026 0.000 1.089 153 F CA -0.974 57.055 58.000 0.048 0.000 0.915 153 F CB 1.462 40.495 39.000 0.056 0.000 1.186 153 F HN 0.329 nan 8.300 nan 0.000 0.456 154 E N 3.918 123.670 120.200 -0.747 0.000 2.162 154 E HA -0.203 4.147 4.350 -0.001 0.000 0.209 154 E C 0.940 177.453 176.600 -0.145 0.000 1.328 154 E CA 1.398 57.507 56.400 -0.485 0.000 0.712 154 E CB -1.204 28.141 29.700 -0.592 0.000 1.107 154 E HN 1.320 nan 8.360 nan 0.000 0.347 155 G N -2.083 106.666 108.800 -0.084 0.000 2.143 155 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.248 155 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.248 155 G C 0.106 175.011 174.900 0.008 0.000 0.991 155 G CA 0.836 45.918 45.100 -0.029 0.000 0.689 155 G HN 0.866 nan 8.290 nan 0.000 0.522 156 K N -0.523 119.901 120.400 0.039 0.000 2.527 156 K HA 0.862 5.182 4.320 -0.001 0.000 0.260 156 K C -3.228 173.413 176.600 0.068 0.000 0.937 156 K CA -1.216 55.097 56.287 0.044 0.000 0.826 156 K CB 1.646 34.157 32.500 0.019 0.000 1.359 156 K HN 0.063 nan 8.250 nan 0.000 0.434 157 P HA 0.306 nan 4.420 nan 0.000 0.268 157 P C -0.658 176.661 177.300 0.030 0.000 1.204 157 P CA 0.124 63.256 63.100 0.054 0.000 0.768 157 P CB 0.932 32.666 31.700 0.057 0.000 0.842 158 T N 3.215 117.780 114.554 0.018 0.000 2.881 158 T HA 0.379 4.729 4.350 -0.001 0.000 0.290 158 T C -0.588 174.063 174.700 -0.081 0.000 1.000 158 T CA -0.541 61.545 62.100 -0.023 0.000 0.978 158 T CB 0.881 69.751 68.868 0.004 0.000 0.997 158 T HN 0.131 nan 8.240 nan 0.000 0.443 159 L N 5.346 126.522 121.223 -0.078 0.000 2.367 159 L HA 0.657 4.996 4.340 -0.001 0.000 0.275 159 L C -0.342 176.463 176.870 -0.109 0.000 1.129 159 L CA 0.301 55.046 54.840 -0.158 0.000 0.839 159 L CB -0.060 41.914 42.059 -0.143 0.000 1.133 159 L HN 0.696 nan 8.230 nan 0.000 0.453 160 M N 4.725 124.247 119.600 -0.129 0.000 2.618 160 M HA 0.732 5.212 4.480 -0.001 0.000 0.281 160 M C -1.124 175.185 176.300 0.015 0.000 1.267 160 M CA -0.874 54.396 55.300 -0.050 0.000 0.845 160 M CB 2.318 34.918 32.600 0.001 0.000 1.732 160 M HN 0.592 nan 8.290 nan 0.000 0.461 161 M N 0.457 120.039 119.600 -0.029 0.000 2.843 161 M HA 0.852 5.332 4.480 -0.001 0.000 0.273 161 M C -1.400 174.696 176.300 -0.341 0.000 1.286 161 M CA -0.617 54.639 55.300 -0.074 0.000 0.807 161 M CB 2.026 34.620 32.600 -0.010 0.000 1.684 161 M HN 0.747 nan 8.290 nan 0.000 0.458 162 R N 0.073 120.275 120.500 -0.496 0.000 2.668 162 R HA 0.890 5.229 4.340 -0.001 0.000 0.272 162 R C -2.000 174.249 176.300 -0.086 0.000 1.019 162 R CA -0.922 54.937 56.100 -0.400 0.000 0.894 162 R CB 1.267 31.211 30.300 -0.593 0.000 1.228 162 R HN 0.766 nan 8.270 nan 0.000 0.460 163 L N 1.500 122.691 121.223 -0.054 0.000 2.325 163 L HA 0.815 5.155 4.340 -0.001 0.000 0.278 163 L C -0.283 176.648 176.870 0.102 0.000 1.023 163 L CA -0.948 53.830 54.840 -0.104 0.000 0.811 163 L CB 2.038 43.817 42.059 -0.466 0.000 1.249 163 L HN 0.889 nan 8.230 nan 0.000 0.431 164 A N 1.914 124.589 122.820 -0.242 0.000 2.343 164 A HA 0.516 4.836 4.320 -0.001 0.000 0.316 164 A C -0.755 176.665 177.584 -0.273 0.000 1.104 164 A CA -0.632 51.192 52.037 -0.354 0.000 0.768 164 A CB 1.141 19.518 19.000 -1.039 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.295 120.818 118.700 -0.296 0.000 2.475 165 N HA 0.145 4.885 4.740 -0.001 0.000 0.267 165 N C 0.260 175.600 175.510 -0.283 0.000 1.169 165 N CA -0.137 52.684 53.050 -0.381 0.000 0.947 165 N CB 0.534 38.583 38.487 -0.730 0.000 1.061 165 N HN 0.606 nan 8.380 nan 0.000 0.466 166 L N 2.284 123.393 121.223 -0.189 0.000 2.592 166 L HA 0.206 4.545 4.340 -0.001 0.000 0.227 166 L C 0.638 177.446 176.870 -0.104 0.000 1.127 166 L CA 0.269 55.018 54.840 -0.151 0.000 0.884 166 L CB 0.023 42.016 42.059 -0.110 0.000 1.065 166 L HN 0.412 nan 8.230 nan 0.000 0.457 167 R N -1.267 119.180 120.500 -0.089 0.000 2.888 167 R HA 0.339 4.678 4.340 -0.001 0.000 0.266 167 R C 0.616 176.863 176.300 -0.089 0.000 1.020 167 R CA -0.860 55.206 56.100 -0.057 0.000 0.963 167 R CB 1.488 31.795 30.300 0.012 0.000 1.197 167 R HN -0.203 nan 8.270 nan 0.000 0.481 168 I N 0.237 120.762 120.570 -0.074 0.000 2.394 168 I HA -0.086 4.084 4.170 -0.001 0.000 0.251 168 I C 0.328 176.391 176.117 -0.089 0.000 1.136 168 I CA 0.989 62.240 61.300 -0.082 0.000 1.425 168 I CB -0.624 37.338 38.000 -0.064 0.000 1.079 168 I HN 0.469 nan 8.210 nan 0.000 0.425 169 E N 1.842 122.005 120.200 -0.062 0.000 2.422 169 E HA 0.154 4.504 4.350 -0.001 0.000 0.260 169 E C -0.029 176.459 176.600 -0.186 0.000 1.108 169 E CA 0.113 56.474 56.400 -0.065 0.000 0.943 169 E CB 0.150 29.876 29.700 0.042 0.000 0.961 169 E HN 0.324 nan 8.360 nan 0.000 0.443 170 Q N 1.117 120.798 119.800 -0.198 0.000 2.257 170 Q HA 0.554 4.893 4.340 -0.001 0.000 0.262 170 Q C -0.286 175.560 176.000 -0.256 0.000 0.997 170 Q CA -0.675 54.992 55.803 -0.226 0.000 0.873 170 Q CB 1.769 30.434 28.738 -0.122 0.000 1.312 170 Q HN 0.438 nan 8.270 nan 0.000 0.450 171 I N 2.714 123.192 120.570 -0.155 0.000 2.378 171 I HA 0.395 4.565 4.170 -0.001 0.000 0.291 171 I C -0.035 176.169 176.117 0.146 0.000 0.992 171 I CA -0.976 60.336 61.300 0.020 0.000 1.154 171 I CB 1.138 39.292 38.000 0.256 0.000 1.315 171 I HN 0.560 nan 8.210 nan 0.000 0.448 172 I N 2.533 123.199 120.570 0.159 0.000 2.525 172 I HA 0.370 4.539 4.170 -0.001 0.000 0.301 172 I C 0.541 176.726 176.117 0.112 0.000 0.992 172 I CA -0.566 60.806 61.300 0.120 0.000 1.162 172 I CB 1.472 39.525 38.000 0.089 0.000 1.332 172 I HN 0.843 nan 8.210 nan 0.000 0.458 173 E N 2.384 122.625 120.200 0.069 0.000 2.122 173 E HA -0.276 4.074 4.350 -0.001 0.000 0.198 173 E C -0.402 176.226 176.600 0.046 0.000 1.352 173 E CA 0.449 56.874 56.400 0.042 0.000 0.705 173 E CB -1.714 28.004 29.700 0.030 0.000 1.084 173 E HN 0.912 nan 8.360 nan 0.000 0.337 174 A N 2.015 124.880 122.820 0.075 0.000 2.371 174 A HA 0.491 4.810 4.320 -0.001 0.000 0.257 174 A C 0.120 177.716 177.584 0.020 0.000 1.089 174 A CA 0.371 52.412 52.037 0.007 0.000 0.794 174 A CB 0.622 19.797 19.000 0.293 0.000 1.029 174 A HN 0.638 nan 8.150 nan 0.000 0.488 175 D N -1.047 119.270 120.400 -0.139 0.000 2.599 175 D HA 0.531 5.170 4.640 -0.001 0.000 0.252 175 D C -1.355 174.875 176.300 -0.116 0.000 1.232 175 D CA -0.531 53.487 54.000 0.031 0.000 0.819 175 D CB 1.397 42.200 40.800 0.005 0.000 1.401 175 D HN 0.679 nan 8.370 nan 0.000 0.429 176 V N 0.031 119.881 119.914 -0.107 0.000 2.925 176 V HA 0.500 4.619 4.120 -0.001 0.000 0.311 176 V C -1.637 174.325 176.094 -0.219 0.000 1.104 176 V CA -0.446 61.779 62.300 -0.126 0.000 0.954 176 V CB 2.071 33.742 31.823 -0.254 0.000 1.022 176 V HN 0.730 nan 8.190 nan 0.000 0.427 177 H N 5.539 124.631 119.070 0.037 0.000 2.489 177 H HA 0.483 5.038 4.556 -0.001 0.000 0.343 177 H C -1.246 174.124 175.328 0.071 0.000 1.086 177 H CA -0.614 55.468 56.048 0.055 0.000 1.198 177 H CB 2.236 32.038 29.762 0.067 0.000 1.490 177 H HN 0.392 nan 8.280 nan 0.000 0.504 178 L N 4.866 126.189 121.223 0.167 0.000 2.301 178 L HA 0.259 4.599 4.340 -0.001 0.000 0.278 178 L C -0.956 176.003 176.870 0.149 0.000 1.022 178 L CA -0.629 54.299 54.840 0.146 0.000 0.854 178 L CB 0.700 42.809 42.059 0.083 0.000 1.226 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 5.873 125.879 119.914 0.153 0.000 2.384 179 V HA 0.354 4.474 4.120 -0.001 0.000 0.287 179 V C -0.132 175.963 176.094 0.001 0.000 1.020 179 V CA -0.829 61.532 62.300 0.101 0.000 0.850 179 V CB 1.668 33.560 31.823 0.115 0.000 0.987 179 V HN 0.625 nan 8.190 nan 0.000 0.436 180 L N 7.625 128.825 121.223 -0.038 0.000 2.319 180 L HA 0.568 4.908 4.340 -0.001 0.000 0.280 180 L C -0.380 176.315 176.870 -0.292 0.000 1.099 180 L CA 0.557 55.217 54.840 -0.299 0.000 0.828 180 L CB 1.191 43.136 42.059 -0.189 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.569 126.205 119.914 -0.463 0.000 2.378 181 V HA 0.681 4.801 4.120 -0.001 0.000 0.288 181 V C -0.157 175.760 176.094 -0.295 0.000 1.016 181 V CA -0.563 61.477 62.300 -0.435 0.000 0.840 181 V CB 1.154 32.567 31.823 -0.684 0.000 0.994 181 V HN 0.963 nan 8.190 nan 0.000 0.431 182 R N 2.229 122.647 120.500 -0.137 0.000 2.698 182 R HA 0.696 5.036 4.340 -0.001 0.000 0.275 182 R C -0.814 175.438 176.300 -0.080 0.000 1.001 182 R CA -0.599 55.443 56.100 -0.097 0.000 0.896 182 R CB 1.663 31.910 30.300 -0.089 0.000 1.218 182 R HN 0.437 nan 8.270 nan 0.000 0.462 183 S N 1.358 117.002 115.700 -0.093 0.000 2.562 183 S HA 0.147 4.617 4.470 -0.001 0.000 0.281 183 S C -0.482 173.980 174.600 -0.230 0.000 1.333 183 S CA -0.421 57.684 58.200 -0.158 0.000 1.052 183 S CB 0.508 63.643 63.200 -0.109 0.000 0.884 183 S HN 0.547 nan 8.310 nan 0.000 0.506 184 E N 0.849 120.765 120.200 -0.474 0.000 2.433 184 E HA 0.494 4.844 4.350 -0.001 0.000 0.273 184 E C -1.151 175.144 176.600 -0.508 0.000 0.950 184 E CA -0.917 55.188 56.400 -0.492 0.000 0.796 184 E CB 1.247 30.610 29.700 -0.562 0.000 1.330 184 E HN 0.264 nan 8.360 nan 0.000 0.455 185 I N 1.461 121.890 120.570 -0.236 0.000 2.406 185 I HA 0.186 4.356 4.170 -0.001 0.000 0.290 185 I C 0.464 176.620 176.117 0.064 0.000 0.999 185 I CA -0.462 60.795 61.300 -0.073 0.000 1.124 185 I CB 1.301 39.288 38.000 -0.022 0.000 1.289 185 I HN 0.397 nan 8.210 nan 0.000 0.441 186 S N 4.310 120.146 115.700 0.227 0.000 2.593 186 S HA 0.106 4.575 4.470 -0.001 0.000 0.269 186 S C 1.238 175.914 174.600 0.126 0.000 1.334 186 S CA 0.014 58.362 58.200 0.247 0.000 1.015 186 S CB 0.798 64.157 63.200 0.266 0.000 0.912 186 S HN 0.610 nan 8.310 nan 0.000 0.541 187 Q N 1.284 121.144 119.800 0.099 0.000 2.112 187 Q HA -0.189 4.150 4.340 -0.001 0.000 0.206 187 Q C 1.513 177.547 176.000 0.056 0.000 0.987 187 Q CA 2.052 57.894 55.803 0.065 0.000 0.858 187 Q CB -0.258 28.512 28.738 0.053 0.000 0.905 187 Q HN 0.728 nan 8.270 nan 0.000 0.420 188 E N -0.340 119.896 120.200 0.059 0.000 2.463 188 E HA -0.023 4.327 4.350 -0.001 0.000 0.201 188 E C 0.845 177.478 176.600 0.056 0.000 1.045 188 E CA 0.729 57.157 56.400 0.048 0.000 0.872 188 E CB -0.263 29.461 29.700 0.040 0.000 0.797 188 E HN 0.518 nan 8.360 nan 0.000 0.538 189 G N -0.741 108.102 108.800 0.073 0.000 2.198 189 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.257 189 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.257 189 G C 0.257 175.210 174.900 0.088 0.000 1.042 189 G CA 0.318 45.459 45.100 0.069 0.000 0.791 189 G HN 0.455 nan 8.290 nan 0.000 0.502 190 M N -0.435 119.249 119.600 0.140 0.000 2.162 190 M HA 0.759 5.238 4.480 -0.001 0.000 0.356 190 M C 0.638 177.093 176.300 0.257 0.000 1.303 190 M CA -0.112 55.300 55.300 0.186 0.000 1.116 190 M CB 1.344 34.059 32.600 0.192 0.000 1.632 190 M HN 1.339 nan 8.290 nan 0.000 0.469 191 V N 7.703 127.710 119.914 0.156 0.000 2.288 191 V HA 0.717 4.837 4.120 -0.001 0.000 0.266 191 V C -0.673 175.470 176.094 0.081 0.000 1.048 191 V CA -0.507 61.820 62.300 0.046 0.000 0.842 191 V CB -0.939 30.882 31.823 -0.004 0.000 1.064 191 V HN 0.987 nan 8.190 nan 0.000 0.472 192 F N 5.198 125.158 119.950 0.018 0.000 2.613 192 F HA 0.787 5.313 4.527 -0.001 0.000 0.342 192 F C -0.002 175.817 175.800 0.032 0.000 1.066 192 F CA -1.461 56.551 58.000 0.020 0.000 1.002 192 F CB 0.981 39.994 39.000 0.021 0.000 1.319 192 F HN 0.054 nan 8.300 nan 0.000 0.495 193 R N 2.112 122.763 120.500 0.251 0.000 2.221 193 R HA 0.394 4.734 4.340 -0.001 0.000 0.327 193 R C -0.762 175.789 176.300 0.419 0.000 1.033 193 R CA -0.486 55.721 56.100 0.179 0.000 0.887 193 R CB 1.337 31.728 30.300 0.151 0.000 1.057 193 R HN 0.808 nan 8.270 nan 0.000 0.455 194 R N 2.867 123.550 120.500 0.304 0.000 2.711 194 R HA 0.416 4.755 4.340 -0.001 0.000 0.284 194 R C -0.835 175.668 176.300 0.338 0.000 0.968 194 R CA -0.519 55.835 56.100 0.423 0.000 0.924 194 R CB 1.139 31.673 30.300 0.391 0.000 1.162 194 R HN 0.394 nan 8.270 nan 0.000 0.465 195 F N 2.408 122.325 119.950 -0.055 0.000 2.410 195 F HA 0.303 4.829 4.527 -0.001 0.000 0.349 195 F C -0.007 175.686 175.800 -0.177 0.000 1.117 195 F CA -0.757 57.205 58.000 -0.063 0.000 1.104 195 F CB 1.363 40.334 39.000 -0.048 0.000 1.122 195 F HN 0.483 nan 8.300 nan 0.000 0.483 196 H N 1.419 120.564 119.070 0.125 0.000 2.539 196 H HA 0.137 4.693 4.556 -0.001 0.000 0.332 196 H C -0.496 174.883 175.328 0.084 0.000 1.031 196 H CA -0.721 55.386 56.048 0.098 0.000 1.206 196 H CB 1.086 30.881 29.762 0.057 0.000 1.446 196 H HN 0.515 nan 8.280 nan 0.000 0.496 197 D N 2.918 123.436 120.400 0.196 0.000 2.399 197 D HA 0.100 4.740 4.640 -0.001 0.000 0.241 197 D C -0.511 175.877 176.300 0.147 0.000 1.133 197 D CA 0.023 54.127 54.000 0.174 0.000 0.890 197 D CB 0.989 41.895 40.800 0.177 0.000 1.201 197 D HN 0.425 nan 8.370 nan 0.000 0.432 198 L N 2.607 123.878 121.223 0.080 0.000 2.325 198 L HA 0.213 4.553 4.340 -0.001 0.000 0.281 198 L C 0.439 177.409 176.870 0.166 0.000 1.004 198 L CA -0.805 54.012 54.840 -0.038 0.000 0.823 198 L CB 1.800 43.547 42.059 -0.520 0.000 1.236 198 L HN 0.247 nan 8.230 nan 0.000 0.415 199 T N 4.554 119.300 114.554 0.320 0.000 2.871 199 T HA 0.224 4.574 4.350 -0.001 0.000 0.296 199 T C 0.193 175.069 174.700 0.294 0.000 0.998 199 T CA 0.071 62.327 62.100 0.259 0.000 1.162 199 T CB 0.058 69.052 68.868 0.209 0.000 0.947 199 T HN 0.273 nan 8.240 nan 0.000 0.536 200 L N 3.267 124.593 121.223 0.170 0.000 2.322 200 L HA 0.333 4.673 4.340 -0.001 0.000 0.279 200 L C 2.200 179.131 176.870 0.102 0.000 1.036 200 L CA -0.866 54.053 54.840 0.132 0.000 0.807 200 L CB 1.345 43.454 42.059 0.083 0.000 1.226 200 L HN 0.811 nan 8.230 nan 0.000 0.433 201 T N -0.418 114.182 114.554 0.078 0.000 2.881 201 T HA -0.155 4.195 4.350 -0.001 0.000 0.270 201 T C 0.860 175.622 174.700 0.103 0.000 1.068 201 T CA 0.923 63.067 62.100 0.074 0.000 1.131 201 T CB -0.002 68.897 68.868 0.052 0.000 0.871 201 T HN 0.589 nan 8.240 nan 0.000 0.479 202 R N -0.182 120.408 120.500 0.151 0.000 2.531 202 R HA 0.433 4.773 4.340 -0.001 0.000 0.293 202 R C 0.170 176.683 176.300 0.356 0.000 1.124 202 R CA 0.099 56.329 56.100 0.218 0.000 0.945 202 R CB 1.467 31.904 30.300 0.228 0.000 1.195 202 R HN 0.118 nan 8.270 nan 0.000 0.433 203 S N 2.840 118.689 115.700 0.248 0.000 2.506 203 S HA 0.299 4.768 4.470 -0.001 0.000 0.219 203 S C 0.309 175.080 174.600 0.284 0.000 1.031 203 S CA -0.066 58.259 58.200 0.209 0.000 0.911 203 S CB 0.393 63.623 63.200 0.049 0.000 0.812 203 S HN 0.446 nan 8.310 nan 0.000 0.497 204 R N 1.861 122.473 120.500 0.187 0.000 2.532 204 R HA 0.516 4.855 4.340 -0.001 0.000 0.295 204 R C -1.172 175.050 176.300 -0.130 0.000 0.968 204 R CA -0.155 55.996 56.100 0.085 0.000 0.916 204 R CB 1.518 31.829 30.300 0.018 0.000 1.124 204 R HN 0.266 nan 8.270 nan 0.000 0.463 205 S N 3.960 119.500 115.700 -0.266 0.000 2.746 205 S HA 0.375 4.845 4.470 -0.001 0.000 0.273 205 S C -2.114 172.379 174.600 -0.178 0.000 1.172 205 S CA -1.387 56.536 58.200 -0.461 0.000 1.116 205 S CB 1.370 63.929 63.200 -1.068 0.000 1.057 205 S HN 0.288 nan 8.310 nan 0.000 0.483 206 P HA 0.134 nan 4.420 nan 0.000 0.220 206 P C -0.101 177.189 177.300 -0.016 0.000 1.148 206 P CA 0.953 64.026 63.100 -0.046 0.000 0.803 206 P CB 0.109 31.782 31.700 -0.045 0.000 0.782 207 I N -1.268 119.282 120.570 -0.033 0.000 2.623 207 I HA 0.191 4.361 4.170 -0.001 0.000 0.275 207 I C -0.654 175.489 176.117 0.043 0.000 1.108 207 I CA -1.021 60.281 61.300 0.002 0.000 1.120 207 I CB 0.766 38.749 38.000 -0.027 0.000 1.249 207 I HN -0.212 nan 8.210 nan 0.000 0.500 208 F N 5.518 125.434 119.950 -0.057 0.000 2.424 208 F HA 0.364 4.891 4.527 -0.000 0.000 0.356 208 F C 0.988 176.774 175.800 -0.023 0.000 1.110 208 F CA -0.253 57.734 58.000 -0.023 0.000 1.161 208 F CB 1.038 40.126 39.000 0.146 0.000 1.115 208 F HN 0.437 nan 8.300 nan 0.000 0.507 209 S N 4.186 119.631 115.700 -0.425 0.000 2.648 209 S HA 0.256 4.725 4.470 -0.001 0.000 0.270 209 S C 0.656 174.971 174.600 -0.475 0.000 1.082 209 S CA -0.011 57.922 58.200 -0.444 0.000 1.116 209 S CB 0.235 63.315 63.200 -0.201 0.000 1.040 209 S HN 0.577 nan 8.310 nan 0.000 0.572 210 L N -0.025 120.977 121.223 -0.367 0.000 3.383 210 L HA 0.565 4.904 4.340 -0.001 0.000 0.169 210 L C 0.495 177.334 176.870 -0.050 0.000 1.161 210 L CA -0.020 54.719 54.840 -0.168 0.000 0.847 210 L CB -0.136 41.976 42.059 0.089 0.000 1.514 210 L HN 0.225 nan 8.230 nan 0.000 0.582 211 S N -1.130 114.734 115.700 0.274 0.000 2.549 211 S HA 0.587 5.057 4.470 -0.001 0.000 0.280 211 S C -2.487 172.478 174.600 0.608 0.000 1.109 211 S CA -0.373 58.075 58.200 0.413 0.000 0.905 211 S CB 1.933 65.288 63.200 0.259 0.000 1.081 211 S HN 0.226 nan 8.310 nan 0.000 0.477 212 W N 3.489 124.962 121.300 0.288 0.000 2.830 212 W HA 0.530 5.190 4.660 -0.001 0.000 0.335 212 W C -1.440 175.067 176.519 -0.020 0.000 1.043 212 W CA -0.754 56.646 57.345 0.093 0.000 1.239 212 W CB 1.154 30.538 29.460 -0.127 0.000 1.378 212 W HN 0.533 nan 8.180 nan 0.000 0.456 213 T N 5.755 120.515 114.554 0.343 0.000 2.753 213 T HA 0.391 4.741 4.350 -0.001 0.000 0.297 213 T C -0.138 174.532 174.700 -0.051 0.000 0.981 213 T CA -0.300 61.802 62.100 0.003 0.000 0.956 213 T CB 0.597 69.460 68.868 -0.009 0.000 0.936 213 T HN 0.171 nan 8.240 nan 0.000 0.463 214 V N 5.275 125.009 119.914 -0.300 0.000 2.607 214 V HA 0.533 4.653 4.120 -0.001 0.000 0.289 214 V C 0.129 176.138 176.094 -0.142 0.000 1.053 214 V CA -0.609 61.506 62.300 -0.308 0.000 0.996 214 V CB 0.927 32.455 31.823 -0.491 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.476 215 M N 3.608 123.162 119.600 -0.077 0.000 2.386 215 M HA 0.425 4.905 4.480 -0.001 0.000 0.293 215 M C -1.160 175.159 176.300 0.032 0.000 1.120 215 M CA -0.526 54.736 55.300 -0.063 0.000 0.909 215 M CB 2.295 34.794 32.600 -0.169 0.000 1.661 215 M HN 0.818 nan 8.290 nan 0.000 0.452 216 H N 3.835 122.872 119.070 -0.055 0.000 2.725 216 H HA 0.468 5.024 4.556 -0.001 0.000 0.283 216 H C -2.655 172.670 175.328 -0.005 0.000 1.110 216 H CA -1.716 54.325 56.048 -0.012 0.000 1.289 216 H CB 1.073 30.836 29.762 0.003 0.000 1.400 216 H HN 0.219 nan 8.280 nan 0.000 0.493 217 P HA -0.063 nan 4.420 nan 0.000 0.264 217 P C -0.256 176.740 177.300 -0.508 0.000 1.179 217 P CA 0.541 63.481 63.100 -0.266 0.000 0.763 217 P CB 1.154 32.764 31.700 -0.150 0.000 0.806 218 I N 3.239 123.675 120.570 -0.222 0.000 2.328 218 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 218 I C 0.580 176.701 176.117 0.007 0.000 1.012 218 I CA -0.318 60.929 61.300 -0.089 0.000 1.195 218 I CB 1.219 39.261 38.000 0.071 0.000 1.350 218 I HN 0.411 nan 8.210 nan 0.000 0.464 219 D N 3.437 123.792 120.400 -0.076 0.000 2.867 219 D HA 0.146 4.785 4.640 -0.001 0.000 0.308 219 D C 0.868 176.745 176.300 -0.705 0.000 1.202 219 D CA -0.545 53.261 54.000 -0.323 0.000 1.035 219 D CB 0.277 40.764 40.800 -0.522 0.000 1.427 219 D HN 0.507 nan 8.370 nan 0.000 0.570 220 H N -1.326 117.224 119.070 -0.867 0.000 2.541 220 H HA -0.039 4.517 4.556 -0.000 0.000 0.289 220 H C 0.541 175.652 175.328 -0.362 0.000 1.054 220 H CA 1.193 56.639 56.048 -1.004 0.000 1.250 220 H CB -0.454 28.905 29.762 -0.671 0.000 1.369 220 H HN 0.506 nan 8.280 nan 0.000 0.578 221 H N 0.246 119.223 119.070 -0.155 0.000 2.595 221 H HA 0.129 4.685 4.556 -0.001 0.000 0.265 221 H C 0.782 176.151 175.328 0.068 0.000 0.953 221 H CA -0.088 55.962 56.048 0.003 0.000 1.197 221 H CB 0.680 30.463 29.762 0.034 0.000 1.438 221 H HN 0.091 nan 8.280 nan 0.000 0.531 222 S N 1.754 117.565 115.700 0.185 0.000 2.510 222 S HA 0.026 4.496 4.470 -0.001 0.000 0.279 222 S C -1.687 173.064 174.600 0.252 0.000 1.284 222 S CA -1.459 56.926 58.200 0.309 0.000 1.059 222 S CB 0.723 64.145 63.200 0.370 0.000 0.901 222 S HN 0.098 nan 8.310 nan 0.000 0.491 223 P HA 0.002 nan 4.420 nan 0.000 0.231 223 P C 0.591 177.918 177.300 0.045 0.000 1.158 223 P CA 0.783 63.865 63.100 -0.031 0.000 0.763 223 P CB -0.224 31.246 31.700 -0.383 0.000 0.805 224 I N -6.895 113.783 120.570 0.181 0.000 3.877 224 I HA 0.265 4.435 4.170 -0.001 0.000 0.332 224 I C 0.025 176.285 176.117 0.238 0.000 1.525 224 I CA -1.011 60.411 61.300 0.203 0.000 1.146 224 I CB -0.580 37.569 38.000 0.247 0.000 1.137 224 I HN -0.255 nan 8.210 nan 0.000 0.424 225 Y N 3.226 123.595 120.300 0.116 0.000 2.610 225 Y HA 0.374 4.924 4.550 -0.001 0.000 0.332 225 Y C 1.502 177.457 175.900 0.092 0.000 1.201 225 Y CA 0.664 58.822 58.100 0.097 0.000 1.465 225 Y CB 0.587 39.102 38.460 0.090 0.000 1.283 225 Y HN 0.480 nan 8.280 nan 0.000 0.563 226 G N 4.416 112.820 108.800 -0.661 0.000 2.395 226 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.300 226 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.300 226 G C -0.299 174.510 174.900 -0.152 0.000 0.998 226 G CA 0.602 45.411 45.100 -0.485 0.000 1.046 226 G HN 0.763 nan 8.290 nan 0.000 0.513 227 E N 0.041 120.231 120.200 -0.016 0.000 2.187 227 E HA 0.663 5.012 4.350 -0.001 0.000 0.268 227 E C 0.935 177.582 176.600 0.078 0.000 0.896 227 E CA -0.028 56.408 56.400 0.061 0.000 0.766 227 E CB 1.114 30.905 29.700 0.153 0.000 1.142 227 E HN 0.371 nan 8.360 nan 0.000 0.408 228 T N 0.571 115.089 114.554 -0.061 0.000 2.867 228 T HA 0.177 4.527 4.350 -0.001 0.000 0.286 228 T C 0.922 175.463 174.700 -0.265 0.000 1.022 228 T CA -0.426 61.489 62.100 -0.308 0.000 0.933 228 T CB 0.546 69.225 68.868 -0.315 0.000 1.280 228 T HN 0.426 nan 8.240 nan 0.000 0.566 229 D N 0.481 120.536 120.400 -0.575 0.000 2.084 229 D HA -0.099 4.541 4.640 -0.001 0.000 0.196 229 D C 2.592 178.846 176.300 -0.075 0.000 0.985 229 D CA 2.037 55.894 54.000 -0.239 0.000 0.826 229 D CB -0.751 39.797 40.800 -0.420 0.000 0.978 229 D HN 0.816 nan 8.370 nan 0.000 0.456 230 E N -0.001 120.118 120.200 -0.135 0.000 2.065 230 E HA -0.274 4.075 4.350 -0.001 0.000 0.201 230 E C 2.084 178.664 176.600 -0.032 0.000 1.016 230 E CA 2.938 59.292 56.400 -0.076 0.000 0.818 230 E CB -1.986 27.659 29.700 -0.091 0.000 0.749 230 E HN 0.634 nan 8.360 nan 0.000 0.453 231 T N -0.796 113.742 114.554 -0.027 0.000 2.833 231 T HA -0.025 4.325 4.350 -0.001 0.000 0.269 231 T C 2.174 176.898 174.700 0.040 0.000 1.054 231 T CA 1.329 63.432 62.100 0.004 0.000 1.135 231 T CB -0.269 68.604 68.868 0.007 0.000 0.869 231 T HN 0.355 nan 8.240 nan 0.000 0.466 232 L N 0.262 121.536 121.223 0.085 0.000 2.023 232 L HA 0.025 4.365 4.340 -0.001 0.000 0.205 232 L C 3.321 180.229 176.870 0.063 0.000 1.073 232 L CA 1.274 56.188 54.840 0.123 0.000 0.745 232 L CB -0.410 41.802 42.059 0.256 0.000 0.900 232 L HN 0.174 nan 8.230 nan 0.000 0.435 233 R N -0.000 120.525 120.500 0.042 0.000 2.117 233 R HA -0.197 4.142 4.340 -0.001 0.000 0.243 233 R C 1.949 178.241 176.300 -0.014 0.000 1.143 233 R CA 1.603 57.695 56.100 -0.014 0.000 0.968 233 R CB -0.594 29.694 30.300 -0.020 0.000 0.863 233 R HN 0.408 nan 8.270 nan 0.000 0.444 234 N N 0.301 119.004 118.700 0.005 0.000 2.309 234 N HA -0.087 4.653 4.740 -0.001 0.000 0.182 234 N C 1.238 176.763 175.510 0.024 0.000 1.018 234 N CA 1.517 54.573 53.050 0.010 0.000 0.876 234 N CB -0.019 38.469 38.487 0.002 0.000 0.972 234 N HN 0.218 nan 8.380 nan 0.000 0.434 235 S N -0.632 115.083 115.700 0.024 0.000 2.597 235 S HA 0.032 4.502 4.470 -0.001 0.000 0.224 235 S C 0.243 174.889 174.600 0.075 0.000 0.955 235 S CA -0.370 57.842 58.200 0.021 0.000 0.933 235 S CB -0.334 62.861 63.200 -0.008 0.000 0.788 235 S HN 0.337 nan 8.310 nan 0.000 0.488 236 H N 2.764 121.812 119.070 -0.036 0.000 2.527 236 H HA -0.168 4.387 4.556 -0.001 0.000 0.321 236 H C -0.475 174.809 175.328 -0.073 0.000 1.092 236 H CA 0.726 56.751 56.048 -0.039 0.000 1.118 236 H CB -1.686 28.052 29.762 -0.040 0.000 1.536 236 H HN 0.691 nan 8.280 nan 0.000 0.407 237 S N 0.944 116.648 115.700 0.007 0.000 2.480 237 S HA 0.658 5.127 4.470 -0.001 0.000 0.286 237 S C 0.180 174.675 174.600 -0.176 0.000 1.180 237 S CA -0.839 57.295 58.200 -0.111 0.000 1.075 237 S CB 2.720 65.820 63.200 -0.167 0.000 0.996 237 S HN 0.472 nan 8.310 nan 0.000 0.487 238 E N 0.869 120.890 120.200 -0.298 0.000 2.316 238 E HA 0.617 4.967 4.350 -0.001 0.000 0.258 238 E C -1.500 174.761 176.600 -0.565 0.000 0.952 238 E CA -0.875 55.386 56.400 -0.231 0.000 0.818 238 E CB 1.164 30.810 29.700 -0.090 0.000 1.260 238 E HN 0.603 nan 8.360 nan 0.000 0.416 239 F N 1.124 121.079 119.950 0.009 0.000 2.507 239 F HA 0.340 4.867 4.527 -0.001 0.000 0.328 239 F C -0.811 175.001 175.800 0.018 0.000 1.136 239 F CA -0.919 57.100 58.000 0.032 0.000 0.930 239 F CB 1.258 40.317 39.000 0.099 0.000 1.166 239 F HN 0.148 nan 8.300 nan 0.000 0.436 240 L N 4.696 125.983 121.223 0.107 0.000 2.307 240 L HA 0.773 5.112 4.340 -0.001 0.000 0.284 240 L C -1.077 175.856 176.870 0.105 0.000 1.023 240 L CA -0.799 54.057 54.840 0.028 0.000 0.810 240 L CB 1.581 43.616 42.059 -0.040 0.000 1.231 240 L HN 0.364 nan 8.230 nan 0.000 0.423 241 V N 6.128 126.090 119.914 0.079 0.000 2.384 241 V HA 0.453 4.573 4.120 -0.001 0.000 0.287 241 V C -0.540 175.677 176.094 0.206 0.000 1.020 241 V CA -0.651 61.758 62.300 0.182 0.000 0.850 241 V CB 1.471 33.471 31.823 0.295 0.000 0.987 241 V HN 0.651 nan 8.190 nan 0.000 0.436 242 L N 6.324 127.699 121.223 0.254 0.000 2.305 242 L HA 0.691 5.031 4.340 -0.001 0.000 0.284 242 L C -1.067 176.014 176.870 0.352 0.000 1.013 242 L CA -0.211 54.802 54.840 0.288 0.000 0.819 242 L CB 1.208 43.385 42.059 0.198 0.000 1.227 242 L HN 0.546 nan 8.230 nan 0.000 0.417 243 F N 4.712 124.829 119.950 0.278 0.000 2.480 243 F HA 0.832 5.359 4.527 -0.001 0.000 0.329 243 F C -0.272 175.669 175.800 0.236 0.000 1.091 243 F CA 0.268 58.384 58.000 0.194 0.000 0.972 243 F CB 1.811 40.884 39.000 0.122 0.000 1.150 243 F HN 0.773 nan 8.300 nan 0.000 0.467 244 T N 1.976 115.966 114.554 -0.939 0.000 2.853 244 T HA 0.867 5.217 4.350 -0.001 0.000 0.311 244 T C -0.775 173.509 174.700 -0.692 0.000 1.307 244 T CA -0.315 61.477 62.100 -0.514 0.000 1.019 244 T CB 1.290 70.116 68.868 -0.069 0.000 1.264 244 T HN 1.407 nan 8.240 nan 0.000 0.497 245 G N 0.262 108.950 108.800 -0.188 0.000 2.368 245 G HA2 0.467 4.427 3.960 -0.001 0.000 0.293 245 G HA3 0.467 4.427 3.960 -0.001 0.000 0.293 245 G C -2.061 172.954 174.900 0.193 0.000 1.467 245 G CA -0.914 44.191 45.100 0.008 0.000 0.804 245 G HN 1.186 nan 8.290 nan 0.000 0.535 246 H N 0.315 119.461 119.070 0.126 0.000 2.640 246 H HA 0.510 5.066 4.556 -0.001 0.000 0.297 246 H C -0.312 175.125 175.328 0.181 0.000 1.073 246 H CA -0.515 55.627 56.048 0.155 0.000 1.305 246 H CB 0.534 30.359 29.762 0.106 0.000 1.404 246 H HN 0.452 nan 8.280 nan 0.000 0.459 247 H N 4.676 123.683 119.070 -0.106 0.000 2.668 247 H HA 0.037 4.592 4.556 -0.001 0.000 0.303 247 H C 0.700 175.979 175.328 -0.082 0.000 1.074 247 H CA 0.297 56.349 56.048 0.006 0.000 1.406 247 H CB 0.732 30.576 29.762 0.136 0.000 1.442 247 H HN 0.922 nan 8.280 nan 0.000 0.482 248 E N 3.438 123.719 120.200 0.135 0.000 2.085 248 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 248 E C 2.035 178.672 176.600 0.060 0.000 0.994 248 E CA 1.222 57.697 56.400 0.126 0.000 0.801 248 E CB 0.196 29.930 29.700 0.057 0.000 0.743 248 E HN 0.773 nan 8.360 nan 0.000 0.453 249 A N 0.818 123.683 122.820 0.074 0.000 1.896 249 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 249 A C 1.823 179.098 177.584 -0.514 0.000 1.206 249 A CA 1.806 53.586 52.037 -0.427 0.000 0.647 249 A CB -0.886 17.466 19.000 -1.081 0.000 0.828 249 A HN 0.302 nan 8.150 nan 0.000 0.455 250 F N -1.700 118.222 119.950 -0.046 0.000 2.749 250 F HA 0.478 5.005 4.527 -0.000 0.000 0.300 250 F C 1.499 177.277 175.800 -0.036 0.000 1.103 250 F CA 0.422 58.375 58.000 -0.078 0.000 1.342 250 F CB 0.074 38.986 39.000 -0.146 0.000 1.098 250 F HN 0.341 nan 8.300 nan 0.000 0.586 251 A N 1.195 124.063 122.820 0.081 0.000 2.745 251 A HA -0.256 4.064 4.320 -0.001 0.000 0.296 251 A C 0.228 177.831 177.584 0.033 0.000 1.500 251 A CA 1.321 53.437 52.037 0.131 0.000 0.766 251 A CB -2.068 17.042 19.000 0.183 0.000 1.030 251 A HN 0.596 nan 8.150 nan 0.000 0.489 252 Q N -0.596 119.038 119.800 -0.276 0.000 2.522 252 Q HA 0.371 4.711 4.340 -0.001 0.000 0.285 252 Q C -0.851 175.030 176.000 -0.198 0.000 0.982 252 Q CA -0.850 54.887 55.803 -0.110 0.000 0.805 252 Q CB 0.938 29.703 28.738 0.045 0.000 1.457 252 Q HN 0.615 nan 8.270 nan 0.000 0.394 253 N N 0.489 119.193 118.700 0.008 0.000 2.525 253 N HA 0.364 5.103 4.740 -0.001 0.000 0.271 253 N C -0.676 174.909 175.510 0.126 0.000 1.194 253 N CA 0.260 53.365 53.050 0.091 0.000 0.964 253 N CB 1.299 39.877 38.487 0.151 0.000 1.126 253 N HN 0.384 nan 8.380 nan 0.000 0.452 254 V N -0.671 119.362 119.914 0.198 0.000 2.962 254 V HA 0.620 4.740 4.120 -0.001 0.000 0.313 254 V C -0.438 175.842 176.094 0.310 0.000 1.099 254 V CA -0.880 61.554 62.300 0.224 0.000 0.971 254 V CB 2.110 34.124 31.823 0.319 0.000 1.028 254 V HN 0.844 nan 8.190 nan 0.000 0.430 255 H N 1.244 120.446 119.070 0.220 0.000 2.960 255 H HA 0.940 5.495 4.556 -0.000 0.000 0.338 255 H C -1.030 174.505 175.328 0.344 0.000 1.261 255 H CA -0.707 55.508 56.048 0.280 0.000 1.136 255 H CB 2.031 31.891 29.762 0.162 0.000 1.875 255 H HN 1.381 nan 8.280 nan 0.000 0.550 256 A N 1.733 124.860 122.820 0.511 0.000 2.540 256 A HA 0.579 4.898 4.320 -0.001 0.000 0.297 256 A C -0.961 176.945 177.584 0.535 0.000 1.056 256 A CA -0.963 51.346 52.037 0.455 0.000 0.700 256 A CB 1.813 21.134 19.000 0.535 0.000 1.280 256 A HN 0.902 nan 8.150 nan 0.000 0.398 257 R N 1.153 121.820 120.500 0.279 0.000 2.854 257 R HA 0.903 5.243 4.340 -0.001 0.000 0.271 257 R C -0.886 175.216 176.300 -0.331 0.000 0.996 257 R CA -0.794 55.350 56.100 0.073 0.000 0.961 257 R CB 1.642 31.995 30.300 0.089 0.000 1.182 257 R HN 0.811 nan 8.270 nan 0.000 0.479 258 H N -0.292 118.396 119.070 -0.637 0.000 3.037 258 H HA 0.717 5.273 4.556 -0.000 0.000 0.355 258 H C -1.882 173.122 175.328 -0.540 0.000 1.263 258 H CA -0.203 55.340 56.048 -0.842 0.000 1.129 258 H CB 2.473 31.253 29.762 -1.636 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.441 124.669 122.820 -0.987 0.000 2.475 259 A HA 0.649 4.968 4.320 -0.001 0.000 0.301 259 A C -1.933 175.211 177.584 -0.734 0.000 1.059 259 A CA -0.510 51.164 52.037 -0.605 0.000 0.710 259 A CB 1.000 19.790 19.000 -0.350 0.000 1.288 259 A HN 0.562 nan 8.150 nan 0.000 0.408 260 Y N 0.687 120.960 120.300 -0.045 0.000 2.499 260 Y HA 0.553 5.103 4.550 -0.001 0.000 0.347 260 Y C 0.870 176.826 175.900 0.093 0.000 0.987 260 Y CA -0.497 57.623 58.100 0.033 0.000 1.044 260 Y CB 2.527 41.049 38.460 0.103 0.000 1.245 260 Y HN 0.798 nan 8.280 nan 0.000 0.461 261 S N -0.603 115.236 115.700 0.231 0.000 2.687 261 S HA 0.203 4.673 4.470 -0.001 0.000 0.283 261 S C 1.106 175.823 174.600 0.196 0.000 1.170 261 S CA -0.608 57.686 58.200 0.156 0.000 1.008 261 S CB 0.868 64.105 63.200 0.061 0.000 1.026 261 S HN 0.967 nan 8.310 nan 0.000 0.541 262 C N 0.253 119.652 119.300 0.165 0.000 2.385 262 C HA -0.157 4.302 4.460 -0.001 0.000 0.275 262 C C 2.008 177.086 174.990 0.147 0.000 1.199 262 C CA 1.151 60.289 59.018 0.200 0.000 1.782 262 C CB -1.656 26.163 27.740 0.133 0.000 2.068 262 C HN 0.953 nan 8.230 nan 0.000 0.471 263 D N 1.251 121.708 120.400 0.095 0.000 2.349 263 D HA -0.087 4.553 4.640 -0.001 0.000 0.224 263 D C 1.169 177.504 176.300 0.057 0.000 1.029 263 D CA 0.598 54.645 54.000 0.079 0.000 0.879 263 D CB -0.598 40.230 40.800 0.048 0.000 0.906 263 D HN 0.745 nan 8.370 nan 0.000 0.528 264 E N 0.653 120.883 120.200 0.051 0.000 2.465 264 E HA 0.200 4.550 4.350 -0.001 0.000 0.195 264 E C 0.477 176.999 176.600 -0.130 0.000 1.028 264 E CA -0.215 56.194 56.400 0.015 0.000 0.899 264 E CB 0.738 30.515 29.700 0.128 0.000 1.032 264 E HN 0.397 nan 8.360 nan 0.000 0.468 265 I N 2.222 122.698 120.570 -0.156 0.000 2.301 265 I HA 0.193 4.363 4.170 -0.001 0.000 0.292 265 I C 0.164 176.107 176.117 -0.290 0.000 1.046 265 I CA -0.463 60.618 61.300 -0.364 0.000 1.282 265 I CB 0.851 38.546 38.000 -0.509 0.000 1.409 265 I HN -0.084 nan 8.210 nan 0.000 0.484 266 I N 6.461 126.833 120.570 -0.330 0.000 2.269 266 I HA 0.113 4.282 4.170 -0.001 0.000 0.293 266 I C -0.539 175.442 176.117 -0.227 0.000 1.106 266 I CA -0.401 60.778 61.300 -0.202 0.000 1.248 266 I CB 0.134 37.991 38.000 -0.238 0.000 1.444 266 I HN 0.490 nan 8.210 nan 0.000 0.497 267 W N 5.706 126.899 121.300 -0.179 0.000 2.264 267 W HA 0.330 4.989 4.660 -0.000 0.000 0.331 267 W C 1.526 177.927 176.519 -0.196 0.000 1.364 267 W CA 0.942 58.184 57.345 -0.173 0.000 1.253 267 W CB 0.093 29.477 29.460 -0.127 0.000 1.215 267 W HN 0.768 nan 8.180 nan 0.000 0.561 268 G N 1.629 110.407 108.800 -0.036 0.000 2.234 268 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 268 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 268 G C 0.702 175.378 174.900 -0.374 0.000 0.987 268 G CA -0.155 44.857 45.100 -0.147 0.000 0.625 268 G HN 1.024 nan 8.290 nan 0.000 0.532 269 G N -0.686 107.896 108.800 -0.363 0.000 2.664 269 G HA2 0.501 4.460 3.960 -0.001 0.000 0.242 269 G HA3 0.501 4.460 3.960 -0.001 0.000 0.242 269 G C -0.513 173.995 174.900 -0.654 0.000 1.225 269 G CA 0.161 45.011 45.100 -0.416 0.000 0.849 269 G HN 0.694 nan 8.290 nan 0.000 0.581 270 H N -1.003 117.955 119.070 -0.186 0.000 2.782 270 H HA 0.290 4.845 4.556 -0.001 0.000 0.347 270 H C -0.791 174.440 175.328 -0.162 0.000 1.038 270 H CA -0.617 55.353 56.048 -0.130 0.000 1.255 270 H CB 1.514 31.268 29.762 -0.013 0.000 1.623 270 H HN 0.396 nan 8.280 nan 0.000 0.525 271 F N 2.070 122.051 119.950 0.052 0.000 2.578 271 F HA 0.029 4.555 4.527 -0.001 0.000 0.376 271 F C 0.810 176.628 175.800 0.030 0.000 1.085 271 F CA -0.042 57.949 58.000 -0.017 0.000 1.260 271 F CB 0.376 39.326 39.000 -0.083 0.000 1.095 271 F HN 0.237 nan 8.300 nan 0.000 0.573 272 V N 2.352 122.384 119.914 0.197 0.000 3.503 272 V HA -0.098 4.021 4.120 -0.001 0.000 0.300 272 V C 0.016 176.190 176.094 0.134 0.000 1.099 272 V CA -0.039 62.343 62.300 0.136 0.000 1.117 272 V CB 0.953 32.835 31.823 0.098 0.000 1.122 272 V HN 0.600 nan 8.190 nan 0.000 0.476 273 D N 0.168 120.633 120.400 0.108 0.000 2.232 273 D HA 0.258 4.898 4.640 -0.001 0.000 0.242 273 D C 0.530 176.860 176.300 0.049 0.000 1.093 273 D CA -0.317 53.752 54.000 0.114 0.000 0.845 273 D CB 1.712 42.600 40.800 0.147 0.000 1.124 273 D HN 0.277 nan 8.370 nan 0.000 0.467 274 V N 1.498 121.366 119.914 -0.078 0.000 3.623 274 V HA 0.346 4.466 4.120 -0.001 0.000 0.271 274 V C 0.299 176.190 176.094 -0.340 0.000 1.248 274 V CA 0.042 62.209 62.300 -0.221 0.000 1.156 274 V CB -1.437 30.201 31.823 -0.309 0.000 0.870 274 V HN 0.268 nan 8.190 nan 0.000 0.453 275 F N 0.532 120.509 119.950 0.045 0.000 2.427 275 F HA 0.719 5.246 4.527 -0.001 0.000 0.346 275 F C 0.596 176.412 175.800 0.026 0.000 1.120 275 F CA -0.389 57.629 58.000 0.030 0.000 1.033 275 F CB 2.045 41.063 39.000 0.031 0.000 1.126 275 F HN -0.110 nan 8.300 nan 0.000 0.462 276 T N 0.909 115.583 114.554 0.201 0.000 2.901 276 T HA 0.499 4.849 4.350 -0.001 0.000 0.293 276 T C -0.769 173.986 174.700 0.092 0.000 1.084 276 T CA -0.826 61.341 62.100 0.110 0.000 1.008 276 T CB 1.932 70.841 68.868 0.068 0.000 1.170 276 T HN 0.381 nan 8.240 nan 0.000 0.509 277 T N 2.243 116.834 114.554 0.061 0.000 2.792 277 T HA 0.569 4.918 4.350 -0.001 0.000 0.280 277 T C 0.243 174.962 174.700 0.032 0.000 0.990 277 T CA -0.646 61.480 62.100 0.043 0.000 0.960 277 T CB 0.583 69.471 68.868 0.033 0.000 0.939 277 T HN 0.304 nan 8.240 nan 0.000 0.439 278 L N 4.310 125.550 121.223 0.027 0.000 2.475 278 L HA 0.237 4.577 4.340 -0.001 0.000 0.250 278 L C -0.672 176.208 176.870 0.015 0.000 1.224 278 L CA -1.925 52.927 54.840 0.020 0.000 0.821 278 L CB 0.339 42.407 42.059 0.016 0.000 1.141 278 L HN 0.414 nan 8.230 nan 0.000 0.494 279 P HA -0.193 nan 4.420 nan 0.000 0.216 279 P C 0.834 178.139 177.300 0.008 0.000 1.150 279 P CA 1.210 64.316 63.100 0.009 0.000 0.837 279 P CB 0.104 31.809 31.700 0.008 0.000 0.786 280 D N -0.356 120.048 120.400 0.007 0.000 2.263 280 D HA -0.078 4.561 4.640 -0.001 0.000 0.208 280 D C 1.480 177.784 176.300 0.006 0.000 0.971 280 D CA 1.568 55.572 54.000 0.005 0.000 0.867 280 D CB -0.760 40.043 40.800 0.005 0.000 0.929 280 D HN 0.243 nan 8.370 nan 0.000 0.492 281 G N 0.296 109.100 108.800 0.008 0.000 2.141 281 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.242 281 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.242 281 G C 0.064 174.969 174.900 0.008 0.000 0.982 281 G CA 0.181 45.286 45.100 0.008 0.000 0.662 281 G HN 0.587 nan 8.290 nan 0.000 0.527 282 R N -0.025 120.481 120.500 0.010 0.000 2.312 282 R HA 0.743 5.083 4.340 -0.001 0.000 0.311 282 R C 0.456 176.769 176.300 0.021 0.000 1.004 282 R CA -0.949 55.158 56.100 0.011 0.000 0.902 282 R CB 1.656 31.960 30.300 0.008 0.000 1.073 282 R HN 0.248 nan 8.270 nan 0.000 0.457 283 R N 1.232 121.746 120.500 0.023 0.000 2.801 283 R HA 0.449 4.789 4.340 -0.001 0.000 0.273 283 R C -0.756 175.581 176.300 0.063 0.000 1.080 283 R CA 0.361 56.488 56.100 0.047 0.000 1.197 283 R CB 0.790 31.111 30.300 0.035 0.000 1.109 283 R HN 0.853 nan 8.270 nan 0.000 0.535 284 A N 1.777 124.662 122.820 0.107 0.000 2.586 284 A HA 0.525 4.844 4.320 -0.001 0.000 0.290 284 A C -1.515 176.141 177.584 0.120 0.000 1.086 284 A CA -0.750 51.340 52.037 0.088 0.000 0.665 284 A CB 1.185 20.214 19.000 0.048 0.000 1.279 284 A HN 0.594 nan 8.150 nan 0.000 0.423 285 I N 1.333 121.922 120.570 0.031 0.000 2.439 285 I HA 0.296 4.466 4.170 -0.001 0.000 0.285 285 I C -1.130 174.928 176.117 -0.099 0.000 1.021 285 I CA -0.291 60.960 61.300 -0.083 0.000 1.091 285 I CB 1.987 39.924 38.000 -0.105 0.000 1.242 285 I HN 0.628 nan 8.210 nan 0.000 0.439 286 D N 7.473 127.803 120.400 -0.116 0.000 2.557 286 D HA 0.226 4.866 4.640 -0.001 0.000 0.236 286 D C 0.851 177.102 176.300 -0.082 0.000 1.154 286 D CA -0.245 53.711 54.000 -0.073 0.000 0.985 286 D CB 0.602 41.380 40.800 -0.036 0.000 1.010 286 D HN 0.461 nan 8.370 nan 0.000 0.516 287 L N 1.635 122.802 121.223 -0.093 0.000 2.784 287 L HA 0.066 4.406 4.340 -0.001 0.000 0.247 287 L C 2.080 178.960 176.870 0.017 0.000 1.162 287 L CA 0.397 55.186 54.840 -0.084 0.000 0.881 287 L CB -0.164 41.788 42.059 -0.178 0.000 1.032 287 L HN 0.357 nan 8.230 nan 0.000 0.446 288 G N 0.055 108.872 108.800 0.029 0.000 2.426 288 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.214 288 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.214 288 G C 1.623 176.581 174.900 0.097 0.000 1.156 288 G CA -0.088 45.053 45.100 0.069 0.000 0.802 288 G HN 0.332 nan 8.290 nan 0.000 0.534 289 K N -0.189 120.254 120.400 0.070 0.000 2.365 289 K HA 0.058 4.378 4.320 -0.001 0.000 0.199 289 K C 1.925 178.582 176.600 0.094 0.000 1.045 289 K CA 0.163 56.495 56.287 0.075 0.000 0.962 289 K CB -0.207 32.319 32.500 0.043 0.000 0.759 289 K HN 0.262 nan 8.250 nan 0.000 0.469 290 F N 2.023 121.920 119.950 -0.088 0.000 2.115 290 F HA -0.283 4.244 4.527 -0.000 0.000 0.300 290 F C 1.901 177.594 175.800 -0.178 0.000 1.092 290 F CA 1.752 59.630 58.000 -0.202 0.000 1.245 290 F CB -0.040 38.755 39.000 -0.343 0.000 0.995 290 F HN 0.192 nan 8.300 nan 0.000 0.481 291 H N -0.460 118.655 119.070 0.074 0.000 2.551 291 H HA 0.222 4.778 4.556 -0.001 0.000 0.271 291 H C 0.030 175.398 175.328 0.068 0.000 0.984 291 H CA 0.044 56.115 56.048 0.039 0.000 1.164 291 H CB -0.217 29.612 29.762 0.112 0.000 1.437 291 H HN 0.352 nan 8.280 nan 0.000 0.550 292 E N 1.329 121.621 120.200 0.154 0.000 2.229 292 E HA 0.320 4.670 4.350 -0.001 0.000 0.283 292 E C -0.272 176.374 176.600 0.076 0.000 1.030 292 E CA -0.271 56.194 56.400 0.110 0.000 0.836 292 E CB 1.489 31.245 29.700 0.093 0.000 1.068 292 E HN 0.196 nan 8.360 nan 0.000 0.401 293 I N 2.856 123.420 120.570 -0.010 0.000 2.410 293 I HA 0.319 4.489 4.170 -0.001 0.000 0.286 293 I C 0.182 176.269 176.117 -0.050 0.000 1.009 293 I CA -0.874 60.349 61.300 -0.129 0.000 1.111 293 I CB 1.644 39.453 38.000 -0.318 0.000 1.262 293 I HN 0.503 nan 8.210 nan 0.000 0.443 294 A N 5.811 128.633 122.820 0.004 0.000 2.483 294 A HA 0.381 4.701 4.320 -0.001 0.000 0.238 294 A C -0.225 177.386 177.584 0.044 0.000 1.070 294 A CA 0.301 52.376 52.037 0.063 0.000 0.770 294 A CB 0.697 19.769 19.000 0.120 0.000 1.008 294 A HN 0.790 nan 8.150 nan 0.000 0.497 295 Q N -0.154 119.689 119.800 0.072 0.000 2.353 295 Q HA 0.289 4.629 4.340 -0.001 0.000 0.275 295 Q C -1.433 174.605 176.000 0.063 0.000 1.029 295 Q CA -0.657 55.151 55.803 0.009 0.000 0.848 295 Q CB 1.477 30.148 28.738 -0.113 0.000 1.390 295 Q HN 0.936 nan 8.270 nan 0.000 0.401 296 H N 3.660 122.695 119.070 -0.058 0.000 2.552 296 H HA 0.297 4.853 4.556 -0.001 0.000 0.311 296 H C -1.214 174.054 175.328 -0.099 0.000 1.071 296 H CA -0.037 56.012 56.048 0.001 0.000 1.307 296 H CB 0.583 30.365 29.762 0.033 0.000 1.416 296 H HN 0.659 nan 8.280 nan 0.000 0.464 297 H N 4.952 123.941 119.070 -0.135 0.000 2.488 297 H HA 0.068 4.624 4.556 -0.001 0.000 0.322 297 H C 0.071 175.381 175.328 -0.030 0.000 1.078 297 H CA -0.492 55.551 56.048 -0.008 0.000 1.260 297 H CB 1.323 31.060 29.762 -0.042 0.000 1.425 297 H HN 0.649 nan 8.280 nan 0.000 0.471 298 H N 2.820 122.007 119.070 0.195 0.000 2.539 298 H HA 0.113 4.669 4.556 -0.000 0.000 0.293 298 H C 0.838 176.228 175.328 0.104 0.000 1.156 298 H CA 1.018 57.184 56.048 0.197 0.000 1.012 298 H CB -0.908 29.002 29.762 0.247 0.000 1.600 298 H HN 1.106 nan 8.280 nan 0.000 0.538 299 H N 0.000 119.192 119.070 0.203 0.000 2.539 299 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 299 H CA 0.000 56.130 56.048 0.137 0.000 1.023 299 H CB 0.000 29.837 29.762 0.125 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496