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_C 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 0.000 177.408 177.300 0.180 0.000 1.155 12 P CA 0.000 63.170 63.100 0.116 0.000 0.800 12 P CB 0.000 31.784 31.700 0.140 0.000 0.726 13 R N 0.558 121.135 120.500 0.129 0.000 2.438 13 R HA 0.331 4.670 4.340 -0.001 0.000 0.287 13 R C 0.880 177.221 176.300 0.068 0.000 1.077 13 R CA -0.739 55.456 56.100 0.159 0.000 1.034 13 R CB 1.184 31.528 30.300 0.073 0.000 0.993 13 R HN -0.189 nan 8.270 nan 0.000 0.459 14 I N 2.356 122.953 120.570 0.046 0.000 2.226 14 I HA -0.119 4.050 4.170 -0.001 0.000 0.245 14 I C 1.142 177.246 176.117 -0.022 0.000 1.100 14 I CA 0.996 62.280 61.300 -0.026 0.000 1.374 14 I CB -1.148 36.812 38.000 -0.067 0.000 1.057 14 I HN 0.573 nan 8.210 nan 0.000 0.413 15 L N 1.314 122.520 121.223 -0.028 0.000 2.346 15 L HA 0.372 4.711 4.340 -0.001 0.000 0.276 15 L C -0.014 176.816 176.870 -0.065 0.000 1.006 15 L CA -0.571 54.236 54.840 -0.055 0.000 0.817 15 L CB 1.466 43.472 42.059 -0.088 0.000 1.272 15 L HN 0.062 nan 8.230 nan 0.000 0.421 16 N N 0.393 119.047 118.700 -0.077 0.000 2.408 16 N HA 0.194 4.933 4.740 -0.001 0.000 0.260 16 N C 0.826 176.233 175.510 -0.171 0.000 1.242 16 N CA -0.355 52.639 53.050 -0.092 0.000 0.959 16 N CB 1.197 39.643 38.487 -0.068 0.000 1.201 16 N HN 0.496 nan 8.380 nan 0.000 0.511 17 S N 0.192 115.780 115.700 -0.186 0.000 2.368 17 S HA -0.172 4.297 4.470 -0.001 0.000 0.225 17 S C 1.169 175.536 174.600 -0.389 0.000 1.030 17 S CA 1.294 59.293 58.200 -0.335 0.000 0.999 17 S CB -0.303 62.779 63.200 -0.197 0.000 0.844 17 S HN 0.764 nan 8.310 nan 0.000 0.459 18 D N 0.865 121.152 120.400 -0.189 0.000 2.392 18 D HA 0.018 4.657 4.640 -0.001 0.000 0.228 18 D C 1.347 177.562 176.300 -0.142 0.000 1.003 18 D CA 0.951 54.877 54.000 -0.123 0.000 0.917 18 D CB -0.496 40.273 40.800 -0.053 0.000 0.890 18 D HN 0.515 nan 8.370 nan 0.000 0.532 19 G N 0.595 109.280 108.800 -0.191 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 0.346 175.201 174.900 -0.074 0.000 0.984 19 G CA 0.401 45.408 45.100 -0.154 0.000 0.633 19 G HN 0.777 nan 8.290 nan 0.000 0.525 20 S N 0.725 116.390 115.700 -0.057 0.000 2.528 20 S HA 0.609 5.079 4.470 -0.001 0.000 0.277 20 S C 0.731 175.315 174.600 -0.026 0.000 1.297 20 S CA 0.576 58.760 58.200 -0.026 0.000 1.052 20 S CB 1.605 64.794 63.200 -0.019 0.000 0.917 20 S HN 1.934 nan 8.310 nan 0.000 0.492 21 S N 2.097 117.792 115.700 -0.008 0.000 2.573 21 S HA 0.118 4.587 4.470 -0.001 0.000 0.277 21 S C 0.085 174.681 174.600 -0.007 0.000 1.346 21 S CA -0.535 57.663 58.200 -0.003 0.000 1.034 21 S CB 0.086 63.299 63.200 0.022 0.000 0.879 21 S HN 0.818 nan 8.310 nan 0.000 0.528 22 N N 2.150 120.845 118.700 -0.009 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 -0.007 0.000 1.727 22 N CA -0.473 52.572 53.050 -0.009 0.000 0.986 22 N CB -0.414 38.067 38.487 -0.011 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.225 120.793 120.570 -0.004 0.000 2.740 23 I HA 0.353 4.522 4.170 -0.001 0.000 0.303 23 I C 0.275 176.391 176.117 -0.003 0.000 1.044 23 I CA -0.648 60.650 61.300 -0.004 0.000 1.064 23 I CB 1.605 39.605 38.000 -0.000 0.000 1.249 23 I HN 0.011 nan 8.210 nan 0.000 0.433 24 T N 4.249 118.801 114.554 -0.004 0.000 2.749 24 T HA 0.484 4.834 4.350 -0.001 0.000 0.295 24 T C 0.530 175.228 174.700 -0.003 0.000 0.936 24 T CA -0.431 61.667 62.100 -0.003 0.000 1.060 24 T CB 0.409 69.275 68.868 -0.003 0.000 0.904 24 T HN 0.738 nan 8.240 nan 0.000 0.500 25 R N 3.194 123.692 120.500 -0.004 0.000 2.297 25 R HA 0.649 4.988 4.340 -0.001 0.000 0.308 25 R C -0.503 175.793 176.300 -0.006 0.000 1.029 25 R CA -0.550 55.547 56.100 -0.005 0.000 0.929 25 R CB -0.078 30.218 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 5.012 4.340 -0.001 0.000 0.274 26 L C 0.549 177.413 176.870 -0.009 0.000 1.012 26 L CA -0.833 54.003 54.840 -0.007 0.000 0.859 26 L CB 1.679 43.735 42.059 -0.006 0.000 1.224 26 L HN 0.928 nan 8.230 nan 0.000 0.429 34 L N 1.415 122.664 121.223 0.043 0.000 2.693 34 L HA 0.170 4.509 4.340 -0.001 0.000 0.235 34 L C 1.704 178.617 176.870 0.073 0.000 1.127 34 L CA 0.802 55.678 54.840 0.060 0.000 0.914 34 L CB 0.267 42.344 42.059 0.031 0.000 1.193 34 L HN 0.325 nan 8.230 nan 0.000 0.502 35 D N 1.205 121.639 120.400 0.057 0.000 2.106 35 D HA -0.243 4.396 4.640 -0.001 0.000 0.191 35 D C 1.034 177.397 176.300 0.106 0.000 0.997 35 D CA 1.522 55.555 54.000 0.055 0.000 0.834 35 D CB 0.209 41.026 40.800 0.027 0.000 0.956 35 D HN 0.071 nan 8.370 nan 0.000 0.448 36 D N -0.956 119.512 120.400 0.114 0.000 3.133 36 D HA -0.009 4.630 4.640 -0.001 0.000 0.288 36 D C 1.409 177.837 176.300 0.215 0.000 1.346 36 D CA -0.205 53.877 54.000 0.137 0.000 0.934 36 D CB -0.340 40.464 40.800 0.005 0.000 1.042 36 D HN 0.391 nan 8.370 nan 0.000 0.506 37 H N -0.110 119.030 119.070 0.116 0.000 2.319 37 H HA -0.242 4.314 4.556 -0.001 0.000 0.297 37 H C 1.322 176.754 175.328 0.174 0.000 1.097 37 H CA 1.272 57.398 56.048 0.130 0.000 1.285 37 H CB -0.789 29.043 29.762 0.116 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 -0.674 0.000 2.163 38 Y HA -0.165 4.384 4.550 -0.001 0.000 0.288 38 Y C 3.214 179.018 175.900 -0.160 0.000 1.136 38 Y CA 1.816 59.607 58.100 -0.514 0.000 1.147 38 Y CB -0.861 37.302 38.460 -0.495 0.000 0.987 38 Y HN 0.411 nan 8.280 nan 0.000 0.509 39 H N 0.250 119.170 119.070 -0.250 0.000 2.265 39 H HA -0.179 4.376 4.556 -0.001 0.000 0.295 39 H C 1.424 176.611 175.328 -0.236 0.000 1.084 39 H CA 2.291 58.181 56.048 -0.263 0.000 1.261 39 H CB -0.446 29.257 29.762 -0.098 0.000 1.360 39 H HN 0.342 nan 8.280 nan 0.000 0.487 40 D N 0.842 121.294 120.400 0.087 0.000 2.133 40 D HA -0.147 4.493 4.640 -0.001 0.000 0.195 40 D C 2.704 178.930 176.300 -0.123 0.000 0.997 40 D CA 0.975 54.996 54.000 0.035 0.000 0.840 40 D CB -0.480 40.394 40.800 0.123 0.000 0.947 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 L N 0.058 121.204 121.223 -0.128 0.000 2.083 41 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 41 L C 2.366 179.049 176.870 -0.311 0.000 1.083 41 L CA 0.616 55.397 54.840 -0.098 0.000 0.752 41 L CB -0.183 41.881 42.059 0.009 0.000 0.899 41 L HN 0.055 nan 8.230 nan 0.000 0.433 42 L N -1.437 119.499 121.223 -0.477 0.000 2.418 42 L HA -0.061 4.278 4.340 -0.001 0.000 0.218 42 L C 2.139 178.692 176.870 -0.528 0.000 1.125 42 L CA 0.725 55.229 54.840 -0.560 0.000 0.835 42 L CB -0.488 41.208 42.059 -0.605 0.000 0.953 42 L HN 0.204 nan 8.230 nan 0.000 0.454 43 T N -0.910 113.343 114.554 -0.502 0.000 3.051 43 T HA 0.081 4.431 4.350 -0.001 0.000 0.255 43 T C 0.979 175.504 174.700 -0.291 0.000 1.085 43 T CA 0.000 61.839 62.100 -0.436 0.000 1.109 43 T CB 0.281 68.815 68.868 -0.557 0.000 0.921 43 T HN -0.109 nan 8.240 nan 0.000 0.488 44 V N 3.270 123.032 119.914 -0.253 0.000 3.096 44 V HA 0.178 4.298 4.120 -0.001 0.000 0.306 44 V C 0.839 176.806 176.094 -0.211 0.000 1.088 44 V CA -0.580 61.626 62.300 -0.157 0.000 1.129 44 V CB 1.051 32.837 31.823 -0.062 0.000 1.014 44 V HN 0.560 nan 8.190 nan 0.000 0.486 45 S N 2.250 117.888 115.700 -0.102 0.000 2.585 45 S HA 0.103 4.572 4.470 -0.001 0.000 0.273 45 S C 0.545 175.141 174.600 -0.007 0.000 1.339 45 S CA -0.297 57.861 58.200 -0.070 0.000 1.028 45 S CB 0.287 63.498 63.200 0.019 0.000 0.906 45 S HN 0.643 nan 8.310 nan 0.000 0.528 46 W N 1.742 123.079 121.300 0.062 0.000 2.333 46 W HA 0.019 4.678 4.660 -0.001 0.000 0.316 46 W C -0.861 175.751 176.519 0.156 0.000 1.215 46 W CA 1.543 58.962 57.345 0.124 0.000 1.278 46 W CB -1.767 27.747 29.460 0.091 0.000 1.154 46 W HN 0.606 nan 8.180 nan 0.000 0.486 47 P HA -0.269 nan 4.420 nan 0.000 0.214 47 P C 1.648 179.057 177.300 0.182 0.000 1.172 47 P CA 2.410 65.636 63.100 0.211 0.000 0.925 47 P CB -0.532 31.255 31.700 0.145 0.000 0.793 48 V N -0.906 119.096 119.914 0.148 0.000 2.252 48 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 48 V C 2.304 178.480 176.094 0.137 0.000 1.056 48 V CA 2.190 64.557 62.300 0.113 0.000 1.022 48 V CB -1.482 30.388 31.823 0.078 0.000 0.641 48 V HN -0.004 nan 8.190 nan 0.000 0.445 49 F N 0.767 120.727 119.950 0.016 0.000 2.087 49 F HA -0.259 4.267 4.527 -0.001 0.000 0.299 49 F C 2.134 177.987 175.800 0.088 0.000 1.100 49 F CA 2.025 60.030 58.000 0.009 0.000 1.226 49 F CB -0.377 38.568 39.000 -0.091 0.000 0.983 49 F HN 0.092 nan 8.300 nan 0.000 0.479 50 I N -0.475 120.167 120.570 0.121 0.000 2.226 50 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 50 I C 2.270 178.359 176.117 -0.047 0.000 1.100 50 I CA 1.697 62.996 61.300 -0.001 0.000 1.374 50 I CB -1.187 36.907 38.000 0.156 0.000 1.057 50 I HN 0.166 nan 8.210 nan 0.000 0.413 51 T N 1.758 116.324 114.554 0.019 0.000 2.607 51 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 51 T C 2.001 176.696 174.700 -0.008 0.000 1.049 51 T CA 1.498 63.610 62.100 0.021 0.000 1.162 51 T CB -0.510 68.383 68.868 0.042 0.000 0.863 51 T HN 0.233 nan 8.240 nan 0.000 0.424 52 L N 0.202 121.404 121.223 -0.035 0.000 1.997 52 L HA -0.169 4.171 4.340 -0.001 0.000 0.216 52 L C 2.583 179.407 176.870 -0.076 0.000 1.074 52 L CA 1.562 56.375 54.840 -0.045 0.000 0.763 52 L CB -0.657 41.368 42.059 -0.056 0.000 0.890 52 L HN 0.307 nan 8.230 nan 0.000 0.434 53 I N -0.656 119.792 120.570 -0.204 0.000 2.091 53 I HA -0.352 3.817 4.170 -0.001 0.000 0.239 53 I C 2.547 178.646 176.117 -0.029 0.000 1.061 53 I CA 2.023 63.211 61.300 -0.186 0.000 1.317 53 I CB -0.642 37.137 38.000 -0.367 0.000 1.031 53 I HN 0.363 nan 8.210 nan 0.000 0.401 54 T N 0.615 115.165 114.554 -0.007 0.000 2.570 54 T HA -0.235 4.114 4.350 -0.001 0.000 0.266 54 T C 1.887 176.681 174.700 0.156 0.000 1.071 54 T CA 1.744 63.914 62.100 0.118 0.000 1.172 54 T CB -1.239 67.685 68.868 0.094 0.000 0.864 54 T HN 0.614 nan 8.240 nan 0.000 0.421 55 G N 2.033 110.885 108.800 0.087 0.000 2.599 55 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 55 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 55 G C 1.509 176.468 174.900 0.099 0.000 1.193 55 G CA 1.320 46.468 45.100 0.080 0.000 0.778 55 G HN 0.423 nan 8.290 nan 0.000 0.589 56 L N -0.315 120.963 121.223 0.091 0.000 2.013 56 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 56 L C 2.453 179.418 176.870 0.159 0.000 1.073 56 L CA 2.072 56.973 54.840 0.102 0.000 0.753 56 L CB -1.218 40.886 42.059 0.074 0.000 0.890 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 Y N -0.045 120.270 120.300 0.025 0.000 2.049 57 Y HA -0.279 4.271 4.550 -0.001 0.000 0.277 57 Y C 2.377 178.320 175.900 0.071 0.000 1.143 57 Y CA 2.228 60.343 58.100 0.025 0.000 1.115 57 Y CB -0.783 37.681 38.460 0.007 0.000 0.975 57 Y HN 0.205 nan 8.280 nan 0.000 0.487 58 L N -1.049 120.165 121.223 -0.014 0.000 1.956 58 L HA -0.304 4.035 4.340 -0.001 0.000 0.216 58 L C 2.414 179.358 176.870 0.123 0.000 1.073 58 L CA 1.832 56.682 54.840 0.017 0.000 0.762 58 L CB -1.470 40.642 42.059 0.089 0.000 0.889 58 L HN 0.146 nan 8.230 nan 0.000 0.433 59 V N 0.465 120.445 119.914 0.109 0.000 2.223 59 V HA -0.428 3.691 4.120 -0.001 0.000 0.253 59 V C 2.821 179.000 176.094 0.142 0.000 1.061 59 V CA 3.049 65.418 62.300 0.116 0.000 1.035 59 V CB -1.403 30.472 31.823 0.087 0.000 0.653 59 V HN 0.793 nan 8.190 nan 0.000 0.454 60 T N -1.256 113.375 114.554 0.127 0.000 2.699 60 T HA -0.303 4.047 4.350 -0.001 0.000 0.268 60 T C 1.732 176.568 174.700 0.226 0.000 1.036 60 T CA 2.104 64.308 62.100 0.174 0.000 1.147 60 T CB -0.663 68.315 68.868 0.183 0.000 0.862 60 T HN 0.492 nan 8.240 nan 0.000 0.446 61 N N 1.874 120.621 118.700 0.077 0.000 2.120 61 N HA -0.019 4.720 4.740 -0.001 0.000 0.188 61 N C 2.378 178.008 175.510 0.200 0.000 1.024 61 N CA 1.533 54.558 53.050 -0.040 0.000 0.852 61 N CB -0.703 37.449 38.487 -0.559 0.000 1.003 61 N HN 0.661 nan 8.380 nan 0.000 0.424 62 A N 1.863 124.934 122.820 0.419 0.000 1.865 62 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 62 A C 2.454 180.297 177.584 0.432 0.000 1.191 62 A CA 1.115 53.515 52.037 0.606 0.000 0.623 62 A CB -0.946 18.361 19.000 0.512 0.000 0.826 62 A HN 0.216 nan 8.150 nan 0.000 0.444 63 L N -2.260 119.117 121.223 0.257 0.000 1.990 63 L HA -0.238 4.101 4.340 -0.001 0.000 0.213 63 L C 2.574 179.492 176.870 0.080 0.000 1.072 63 L CA 1.858 56.771 54.840 0.122 0.000 0.755 63 L CB -0.638 41.444 42.059 0.038 0.000 0.889 63 L HN 0.420 nan 8.230 nan 0.000 0.432 64 F N -0.225 119.759 119.950 0.057 0.000 2.069 64 F HA -0.297 4.229 4.527 -0.001 0.000 0.298 64 F C 2.602 178.456 175.800 0.090 0.000 1.113 64 F CA 1.496 59.495 58.000 -0.003 0.000 1.214 64 F CB -0.671 38.325 39.000 -0.008 0.000 0.978 64 F HN 0.051 nan 8.300 nan 0.000 0.474 65 A N 0.170 123.229 122.820 0.399 0.000 1.881 65 A HA -0.271 4.049 4.320 -0.001 0.000 0.219 65 A C 2.071 179.883 177.584 0.380 0.000 1.215 65 A CA 2.153 54.425 52.037 0.392 0.000 0.648 65 A CB -1.257 17.808 19.000 0.109 0.000 0.832 65 A HN 0.294 nan 8.150 nan 0.000 0.455 66 L N -0.474 120.963 121.223 0.356 0.000 2.013 66 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 66 L C 3.071 180.003 176.870 0.103 0.000 1.073 66 L CA 2.178 57.154 54.840 0.227 0.000 0.753 66 L CB -1.182 40.963 42.059 0.142 0.000 0.890 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 A N -1.513 121.301 122.820 -0.011 0.000 1.903 67 A HA -0.299 4.021 4.320 -0.001 0.000 0.219 67 A C 2.259 179.790 177.584 -0.087 0.000 1.191 67 A CA 2.147 54.099 52.037 -0.143 0.000 0.638 67 A CB -1.098 17.682 19.000 -0.366 0.000 0.823 67 A HN 0.477 nan 8.150 nan 0.000 0.451 68 Y N -0.234 120.144 120.300 0.131 0.000 2.114 68 Y HA -0.168 4.382 4.550 -0.001 0.000 0.284 68 Y C 2.384 178.343 175.900 0.098 0.000 1.143 68 Y CA 1.454 59.635 58.100 0.135 0.000 1.135 68 Y CB -0.367 38.206 38.460 0.188 0.000 0.980 68 Y HN 0.165 nan 8.280 nan 0.000 0.499 69 L N -0.648 120.737 121.223 0.271 0.000 2.079 69 L HA -0.287 4.052 4.340 -0.001 0.000 0.210 69 L C 2.705 179.650 176.870 0.125 0.000 1.081 69 L CA 1.047 55.999 54.840 0.186 0.000 0.752 69 L CB -0.929 41.248 42.059 0.196 0.000 0.896 69 L HN 0.283 nan 8.230 nan 0.000 0.433 70 A N -0.642 122.238 122.820 0.100 0.000 1.940 70 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 70 A C 2.404 180.017 177.584 0.050 0.000 1.176 70 A CA 1.968 54.037 52.037 0.054 0.000 0.631 70 A CB -1.090 17.922 19.000 0.019 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.446 71 C N -1.664 117.677 119.300 0.070 0.000 2.440 71 C HA 0.374 4.833 4.460 -0.001 0.000 0.278 71 C C 1.573 176.604 174.990 0.069 0.000 1.295 71 C CA 0.570 59.629 59.018 0.069 0.000 1.738 71 C CB -1.579 26.219 27.740 0.098 0.000 1.987 71 C HN 1.397 nan 8.230 nan 0.000 0.492 72 G N 1.061 109.913 108.800 0.087 0.000 3.383 72 G HA2 0.101 4.060 3.960 -0.001 0.000 0.685 72 G HA3 0.101 4.060 3.960 -0.001 0.000 0.685 72 G C -0.559 174.372 174.900 0.052 0.000 1.104 72 G CA -0.166 44.973 45.100 0.066 0.000 0.957 72 G HN 0.396 nan 8.290 nan 0.000 0.461 73 D N -0.889 119.537 120.400 0.044 0.000 2.689 73 D HA -0.207 4.432 4.640 -0.001 0.000 0.237 73 D C 1.582 177.878 176.300 -0.006 0.000 1.148 73 D CA 1.756 55.762 54.000 0.011 0.000 0.656 73 D CB -1.417 39.389 40.800 0.009 0.000 1.050 73 D HN 1.550 nan 8.370 nan 0.000 0.426 74 V N -2.192 117.721 119.914 -0.003 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 -0.169 62.120 62.300 -0.019 0.000 1.141 74 V CB -0.025 31.839 31.823 0.069 0.000 1.037 74 V HN 0.224 nan 8.190 nan 0.000 0.433 75 I N 0.988 121.421 120.570 -0.229 0.000 2.418 75 I HA 0.454 4.624 4.170 -0.001 0.000 0.287 75 I C 0.143 176.092 176.117 -0.280 0.000 1.008 75 I CA -0.722 60.321 61.300 -0.427 0.000 1.104 75 I CB 1.956 39.475 38.000 -0.801 0.000 1.264 75 I HN 0.011 nan 8.210 nan 0.000 0.438 76 E N 6.093 126.150 120.200 -0.238 0.000 2.534 76 E HA -0.106 4.243 4.350 -0.001 0.000 0.264 76 E C 0.434 176.952 176.600 -0.136 0.000 0.981 76 E CA 0.952 57.265 56.400 -0.144 0.000 0.948 76 E CB 0.160 29.796 29.700 -0.108 0.000 0.934 76 E HN 0.539 nan 8.360 nan 0.000 0.459 77 N N 0.465 119.115 118.700 -0.084 0.000 2.693 77 N HA -0.252 4.487 4.740 -0.001 0.000 0.249 77 N C -1.311 174.161 175.510 -0.063 0.000 1.119 77 N CA 1.061 54.074 53.050 -0.062 0.000 0.717 77 N CB -1.213 37.244 38.487 -0.050 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.605 123.378 122.820 -0.078 0.000 2.304 78 A HA 0.508 4.827 4.320 -0.001 0.000 0.323 78 A C 0.590 178.161 177.584 -0.023 0.000 1.195 78 A CA -0.572 51.430 52.037 -0.058 0.000 0.826 78 A CB 0.889 19.827 19.000 -0.103 0.000 1.184 78 A HN 0.214 nan 8.150 nan 0.000 0.496 79 R N 2.324 122.826 120.500 0.003 0.000 2.538 79 R HA 0.122 4.461 4.340 -0.001 0.000 0.282 79 R C -2.403 173.911 176.300 0.022 0.000 1.009 79 R CA -0.913 55.196 56.100 0.016 0.000 1.063 79 R CB -0.216 30.103 30.300 0.032 0.000 0.945 79 R HN 0.441 nan 8.270 nan 0.000 0.414 80 P HA -0.076 nan 4.420 nan 0.000 0.262 80 P C 0.244 177.570 177.300 0.043 0.000 1.182 80 P CA 0.764 63.878 63.100 0.024 0.000 0.761 80 P CB 0.505 32.217 31.700 0.019 0.000 0.795 81 G N 2.484 111.317 108.800 0.054 0.000 2.412 81 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.297 81 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.297 81 G C 0.107 175.067 174.900 0.101 0.000 0.965 81 G CA 0.500 45.646 45.100 0.078 0.000 1.134 81 G HN 0.765 nan 8.290 nan 0.000 0.511 82 S N -0.660 115.106 115.700 0.110 0.000 2.596 82 S HA 0.600 5.069 4.470 -0.001 0.000 0.318 82 S C 0.785 175.504 174.600 0.199 0.000 1.097 82 S CA -0.179 58.107 58.200 0.144 0.000 1.080 82 S CB 1.445 64.712 63.200 0.111 0.000 0.991 82 S HN 0.842 nan 8.310 nan 0.000 0.471 83 F N 4.709 124.712 119.950 0.087 0.000 2.126 83 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 83 F C 2.165 178.054 175.800 0.148 0.000 1.096 83 F CA 2.373 60.437 58.000 0.107 0.000 1.255 83 F CB -0.924 38.109 39.000 0.056 0.000 0.997 83 F HN 0.693 nan 8.300 nan 0.000 0.479 84 T N 0.428 115.051 114.554 0.115 0.000 2.580 84 T HA -0.257 4.092 4.350 -0.001 0.000 0.265 84 T C 1.408 176.216 174.700 0.182 0.000 1.063 84 T CA 1.908 64.060 62.100 0.086 0.000 1.170 84 T CB -0.686 68.336 68.868 0.256 0.000 0.863 84 T HN 0.233 nan 8.240 nan 0.000 0.418 85 D N 1.457 121.976 120.400 0.198 0.000 2.126 85 D HA -0.128 4.512 4.640 -0.001 0.000 0.190 85 D C 2.344 178.734 176.300 0.151 0.000 1.001 85 D CA 1.571 55.683 54.000 0.187 0.000 0.841 85 D CB -0.710 40.148 40.800 0.097 0.000 0.949 85 D HN 0.434 nan 8.370 nan 0.000 0.446 86 A N 0.044 122.906 122.820 0.070 0.000 1.883 86 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 86 A C 2.164 179.768 177.584 0.034 0.000 1.186 86 A CA 1.522 53.608 52.037 0.080 0.000 0.624 86 A CB -1.142 17.931 19.000 0.122 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.357 119.349 119.950 -0.407 0.000 2.046 87 F HA -0.211 4.315 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 2.111 59.782 58.000 -0.547 0.000 1.199 87 F CB -0.564 37.830 39.000 -1.009 0.000 0.972 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.827 119.115 119.950 -0.012 0.000 2.161 88 F HA -0.208 4.318 4.527 -0.001 0.000 0.300 88 F C 2.281 178.026 175.800 -0.092 0.000 1.089 88 F CA 1.372 59.336 58.000 -0.061 0.000 1.282 88 F CB -0.835 38.225 39.000 0.101 0.000 1.010 88 F HN 0.132 nan 8.300 nan 0.000 0.485 89 F N 0.668 120.622 119.950 0.007 0.000 2.095 89 F HA -0.274 4.252 4.527 -0.001 0.000 0.298 89 F C 2.704 178.398 175.800 -0.178 0.000 1.104 89 F CA 1.630 59.572 58.000 -0.097 0.000 1.232 89 F CB -1.132 37.758 39.000 -0.183 0.000 0.987 89 F HN -0.045 nan 8.300 nan 0.000 0.475 90 S N 0.052 115.526 115.700 -0.377 0.000 2.370 90 S HA -0.187 4.282 4.470 -0.001 0.000 0.226 90 S C 2.316 176.604 174.600 -0.520 0.000 1.033 90 S CA 2.178 60.101 58.200 -0.462 0.000 1.011 90 S CB -1.268 61.799 63.200 -0.222 0.000 0.852 90 S HN 0.473 nan 8.310 nan 0.000 0.457 91 V N 0.898 120.495 119.914 -0.528 0.000 2.270 91 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 91 V C 2.379 178.304 176.094 -0.283 0.000 1.043 91 V CA 2.041 64.097 62.300 -0.407 0.000 1.014 91 V CB -1.487 30.106 31.823 -0.382 0.000 0.645 91 V HN 0.631 nan 8.190 nan 0.000 0.447 92 Q N 0.078 119.728 119.800 -0.250 0.000 2.197 92 Q HA -0.211 4.129 4.340 -0.001 0.000 0.207 92 Q C 2.343 178.147 176.000 -0.327 0.000 0.984 92 Q CA 2.229 57.883 55.803 -0.249 0.000 0.869 92 Q CB -0.702 27.952 28.738 -0.140 0.000 0.906 92 Q HN 0.728 nan 8.270 nan 0.000 0.426 93 T N 0.731 114.993 114.554 -0.487 0.000 2.770 93 T HA -0.030 4.319 4.350 -0.001 0.000 0.258 93 T C 1.665 176.159 174.700 -0.343 0.000 1.039 93 T CA 0.836 62.640 62.100 -0.493 0.000 1.143 93 T CB -0.066 68.333 68.868 -0.782 0.000 0.866 93 T HN 0.269 nan 8.240 nan 0.000 0.428 94 M N 0.357 119.748 119.600 -0.349 0.000 2.319 94 M HA 0.138 4.618 4.480 -0.001 0.000 0.265 94 M C 1.911 178.113 176.300 -0.163 0.000 1.068 94 M CA 1.263 56.401 55.300 -0.269 0.000 1.118 94 M CB -0.125 32.299 32.600 -0.294 0.000 1.395 94 M HN 0.276 nan 8.290 nan 0.000 0.435 95 A N 0.078 122.809 122.820 -0.147 0.000 2.251 95 A HA 0.081 4.400 4.320 -0.001 0.000 0.209 95 A C 1.201 178.703 177.584 -0.136 0.000 1.187 95 A CA 1.074 53.044 52.037 -0.111 0.000 0.823 95 A CB -0.834 18.119 19.000 -0.078 0.000 0.846 95 A HN 0.797 nan 8.150 nan 0.000 0.486 96 T N -2.489 111.966 114.554 -0.165 0.000 4.146 96 T HA -0.238 4.111 4.350 -0.001 0.000 0.336 96 T C 0.819 175.419 174.700 -0.168 0.000 0.762 96 T CA 1.406 63.414 62.100 -0.152 0.000 1.914 96 T CB -2.928 65.873 68.868 -0.111 0.000 1.897 96 T HN 0.518 nan 8.240 nan 0.000 0.862 97 I N 0.966 121.395 120.570 -0.235 0.000 2.202 97 I HA 0.200 4.369 4.170 -0.001 0.000 0.242 97 I C 2.392 178.336 176.117 -0.287 0.000 1.091 97 I CA 0.867 61.969 61.300 -0.330 0.000 1.368 97 I CB -1.004 36.649 38.000 -0.577 0.000 1.058 97 I HN 0.844 nan 8.210 nan 0.000 0.410 98 G N 0.512 109.161 108.800 -0.251 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 -0.028 0.000 1.030 98 G CA 0.337 45.370 45.100 -0.111 0.000 1.149 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 Y N -0.328 119.977 120.300 0.008 0.000 2.030 99 Y HA 0.019 4.568 4.550 -0.001 0.000 0.274 99 Y C 2.716 178.625 175.900 0.015 0.000 1.153 99 Y CA 1.779 59.884 58.100 0.009 0.000 1.115 99 Y CB 0.089 38.554 38.460 0.009 0.000 0.969 99 Y HN 1.113 nan 8.280 nan 0.000 0.488 100 G N -2.228 106.700 108.800 0.214 0.000 2.273 100 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.162 100 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.162 100 G C 1.053 176.002 174.900 0.081 0.000 1.006 100 G CA 0.112 45.284 45.100 0.121 0.000 0.704 100 G HN 0.067 nan 8.290 nan 0.000 0.487 101 K N 0.243 120.693 120.400 0.084 0.000 1.980 101 K HA 0.204 4.523 4.320 -0.001 0.000 0.208 101 K C 1.401 178.008 176.600 0.011 0.000 1.043 101 K CA 0.680 56.985 56.287 0.030 0.000 0.938 101 K CB -0.571 31.936 32.500 0.013 0.000 0.724 101 K HN 0.484 nan 8.250 nan 0.000 0.438 102 L N 2.300 123.547 121.223 0.040 0.000 2.367 102 L HA 0.304 4.644 4.340 -0.001 0.000 0.275 102 L C 0.212 177.053 176.870 -0.048 0.000 1.129 102 L CA -0.048 54.748 54.840 -0.073 0.000 0.839 102 L CB 0.284 42.335 42.059 -0.014 0.000 1.133 102 L HN 0.061 nan 8.230 nan 0.000 0.453 103 I N 3.567 124.001 120.570 -0.225 0.000 2.894 103 I HA 0.413 4.582 4.170 -0.001 0.000 0.302 103 I C -2.348 173.627 176.117 -0.237 0.000 1.188 103 I CA -2.197 59.048 61.300 -0.092 0.000 1.014 103 I CB 2.893 40.875 38.000 -0.029 0.000 1.242 103 I HN 0.393 nan 8.210 nan 0.000 0.430 104 P HA 0.245 nan 4.420 nan 0.000 0.269 104 P C -0.977 176.303 177.300 -0.034 0.000 1.215 104 P CA 0.237 63.321 63.100 -0.026 0.000 0.780 104 P CB 0.945 32.725 31.700 0.133 0.000 0.898 105 I N 0.888 121.446 120.570 -0.021 0.000 2.500 105 I HA 0.516 4.685 4.170 -0.001 0.000 0.286 105 I C 0.493 176.627 176.117 0.028 0.000 1.063 105 I CA -0.187 61.109 61.300 -0.005 0.000 1.062 105 I CB 1.557 39.540 38.000 -0.029 0.000 1.223 105 I HN 0.677 nan 8.210 nan 0.000 0.435 106 G N 6.742 115.561 108.800 0.032 0.000 2.795 106 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.664 106 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.664 106 G C -2.698 172.235 174.900 0.056 0.000 1.381 106 G CA -0.874 44.249 45.100 0.039 0.000 0.853 106 G HN 0.441 nan 8.290 nan 0.000 0.545 107 P HA 0.008 nan 4.420 nan 0.000 0.215 107 P C 2.415 179.756 177.300 0.068 0.000 1.157 107 P CA 1.462 64.593 63.100 0.053 0.000 0.863 107 P CB 0.001 31.724 31.700 0.039 0.000 0.787 108 L N -0.835 120.428 121.223 0.066 0.000 1.989 108 L HA -0.217 4.122 4.340 -0.001 0.000 0.211 108 L C 2.531 179.476 176.870 0.124 0.000 1.071 108 L CA 1.878 56.762 54.840 0.073 0.000 0.749 108 L CB -1.573 40.521 42.059 0.059 0.000 0.890 108 L HN -0.044 nan 8.230 nan 0.000 0.431 109 A N 0.719 123.638 122.820 0.165 0.000 1.859 109 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 109 A C 2.099 179.872 177.584 0.315 0.000 1.198 109 A CA 2.305 54.518 52.037 0.295 0.000 0.629 109 A CB -0.788 18.337 19.000 0.208 0.000 0.830 109 A HN 0.525 nan 8.150 nan 0.000 0.446 110 N N -0.656 118.161 118.700 0.196 0.000 2.188 110 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 110 N C 1.772 177.373 175.510 0.151 0.000 1.018 110 N CA 1.820 54.974 53.050 0.173 0.000 0.858 110 N CB -0.670 37.885 38.487 0.112 0.000 0.989 110 N HN 0.542 nan 8.380 nan 0.000 0.426 111 T N 2.651 117.277 114.554 0.120 0.000 2.684 111 T HA -0.081 4.268 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 0.721 62.877 62.100 0.094 0.000 1.148 111 T CB -0.411 68.496 68.868 0.065 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.738 122.044 121.223 0.138 0.000 2.129 112 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 112 L C 2.616 179.641 176.870 0.259 0.000 1.087 112 L CA 0.939 55.878 54.840 0.164 0.000 0.757 112 L CB -0.651 41.400 42.059 -0.014 0.000 0.896 112 L HN 0.190 nan 8.230 nan 0.000 0.434 113 V N -0.424 119.650 119.914 0.267 0.000 2.244 113 V HA -0.297 3.822 4.120 -0.001 0.000 0.244 113 V C 2.683 178.821 176.094 0.073 0.000 1.042 113 V CA 2.395 64.809 62.300 0.190 0.000 1.006 113 V CB -0.912 31.024 31.823 0.189 0.000 0.641 113 V HN 0.666 nan 8.190 nan 0.000 0.446 114 T N -1.634 112.967 114.554 0.079 0.000 3.051 114 T HA -0.129 4.221 4.350 -0.001 0.000 0.269 114 T C 1.731 176.455 174.700 0.039 0.000 1.127 114 T CA 1.515 63.640 62.100 0.042 0.000 1.107 114 T CB -0.207 68.687 68.868 0.044 0.000 0.898 114 T HN 0.262 nan 8.240 nan 0.000 0.517 115 L N 0.439 121.709 121.223 0.078 0.000 2.102 115 L HA 0.307 4.646 4.340 -0.001 0.000 0.202 115 L C 2.681 179.599 176.870 0.080 0.000 1.076 115 L CA 1.578 56.485 54.840 0.111 0.000 0.761 115 L CB -0.476 41.697 42.059 0.190 0.000 0.921 115 L HN 0.296 nan 8.230 nan 0.000 0.444 116 E N -0.420 119.760 120.200 -0.032 0.000 2.023 116 E HA -0.291 4.059 4.350 -0.001 0.000 0.196 116 E C 2.141 178.596 176.600 -0.242 0.000 1.003 116 E CA 1.495 57.632 56.400 -0.439 0.000 0.809 116 E CB -0.252 28.976 29.700 -0.787 0.000 0.755 116 E HN 0.537 nan 8.360 nan 0.000 0.449 117 A N 1.128 123.850 122.820 -0.163 0.000 1.882 117 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 117 A C 2.266 179.804 177.584 -0.077 0.000 1.253 117 A CA 2.218 54.185 52.037 -0.116 0.000 0.664 117 A CB -1.273 17.684 19.000 -0.072 0.000 0.838 117 A HN 0.461 nan 8.150 nan 0.000 0.460 118 L N -0.702 120.498 121.223 -0.040 0.000 2.079 118 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 118 L C 2.484 179.346 176.870 -0.013 0.000 1.081 118 L CA 2.458 57.288 54.840 -0.015 0.000 0.752 118 L CB -0.740 41.324 42.059 0.008 0.000 0.896 118 L HN 0.485 nan 8.230 nan 0.000 0.433 119 C N 0.313 119.604 119.300 -0.014 0.000 2.429 119 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 119 C C 2.799 177.777 174.990 -0.020 0.000 1.262 119 C CA 0.814 59.837 59.018 0.008 0.000 1.733 119 C CB -1.828 25.934 27.740 0.038 0.000 2.010 119 C HN 0.809 nan 8.230 nan 0.000 0.483 120 G N 0.093 108.851 108.800 -0.071 0.000 2.421 120 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 120 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 120 G C 1.532 176.409 174.900 -0.038 0.000 1.171 120 G CA 0.894 45.957 45.100 -0.062 0.000 0.775 120 G HN 0.354 nan 8.290 nan 0.000 0.543 121 M N 0.417 119.993 119.600 -0.040 0.000 2.117 121 M HA 0.088 4.567 4.480 -0.001 0.000 0.262 121 M C 2.666 178.960 176.300 -0.011 0.000 1.065 121 M CA 0.843 56.126 55.300 -0.028 0.000 1.114 121 M CB -1.289 31.294 32.600 -0.030 0.000 1.361 121 M HN 0.175 nan 8.290 nan 0.000 0.408 122 L N -0.355 120.868 121.223 -0.001 0.000 2.079 122 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 122 L C 2.668 179.550 176.870 0.021 0.000 1.081 122 L CA 1.470 56.318 54.840 0.013 0.000 0.752 122 L CB -1.517 40.554 42.059 0.022 0.000 0.896 122 L HN 0.393 nan 8.230 nan 0.000 0.433 123 G N 0.204 109.015 108.800 0.019 0.000 2.418 123 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 123 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 123 G C 1.608 176.517 174.900 0.015 0.000 1.158 123 G CA 0.686 45.801 45.100 0.026 0.000 0.771 123 G HN 0.239 nan 8.290 nan 0.000 0.545 124 L N 1.226 122.447 121.223 -0.004 0.000 2.046 124 L HA 0.113 4.452 4.340 -0.001 0.000 0.208 124 L C 3.078 179.959 176.870 0.017 0.000 1.077 124 L CA 2.129 56.965 54.840 -0.008 0.000 0.747 124 L CB -0.501 41.544 42.059 -0.024 0.000 0.896 124 L HN 0.230 nan 8.230 nan 0.000 0.432 125 A N -1.293 121.538 122.820 0.017 0.000 1.902 125 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 125 A C 2.239 179.851 177.584 0.046 0.000 1.181 125 A CA 1.975 54.026 52.037 0.024 0.000 0.623 125 A CB -1.026 17.983 19.000 0.016 0.000 0.818 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 V N -0.274 119.674 119.914 0.057 0.000 2.358 126 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 126 V C 3.040 179.209 176.094 0.125 0.000 1.047 126 V CA 1.778 64.130 62.300 0.087 0.000 1.035 126 V CB -1.191 30.684 31.823 0.087 0.000 0.658 126 V HN 0.614 nan 8.190 nan 0.000 0.452 127 A N 0.206 123.091 122.820 0.109 0.000 1.858 127 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 127 A C 2.471 180.174 177.584 0.199 0.000 1.190 127 A CA 2.250 54.379 52.037 0.152 0.000 0.617 127 A CB -1.003 18.040 19.000 0.072 0.000 0.827 127 A HN 0.564 nan 8.150 nan 0.000 0.443 128 A N 0.076 122.974 122.820 0.130 0.000 1.859 128 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 128 A C 2.469 180.161 177.584 0.181 0.000 1.209 128 A CA 2.858 54.974 52.037 0.131 0.000 0.639 128 A CB -1.335 17.709 19.000 0.074 0.000 0.835 128 A HN 0.636 nan 8.150 nan 0.000 0.450 129 S N 0.248 116.035 115.700 0.146 0.000 2.365 129 S HA -0.202 4.268 4.470 -0.001 0.000 0.225 129 S C 1.858 176.600 174.600 0.237 0.000 1.039 129 S CA 1.691 59.987 58.200 0.160 0.000 1.033 129 S CB -0.767 62.498 63.200 0.107 0.000 0.887 129 S HN 0.461 nan 8.310 nan 0.000 0.447 130 L N 1.401 122.764 121.223 0.234 0.000 1.956 130 L HA -0.164 4.175 4.340 -0.001 0.000 0.216 130 L C 2.475 179.424 176.870 0.132 0.000 1.073 130 L CA 1.189 56.149 54.840 0.201 0.000 0.762 130 L CB -0.856 41.397 42.059 0.322 0.000 0.889 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 I N -0.528 120.198 120.570 0.260 0.000 2.091 131 I HA -0.437 3.732 4.170 -0.001 0.000 0.240 131 I C 2.592 178.889 176.117 0.300 0.000 1.046 131 I CA 2.300 63.779 61.300 0.299 0.000 1.306 131 I CB -1.339 36.840 38.000 0.298 0.000 1.018 131 I HN 0.344 nan 8.210 nan 0.000 0.404 132 Y N 1.785 122.184 120.300 0.164 0.000 2.165 132 Y HA -0.231 4.319 4.550 -0.001 0.000 0.286 132 Y C 2.642 178.637 175.900 0.158 0.000 1.155 132 Y CA 2.140 60.347 58.100 0.178 0.000 1.164 132 Y CB -0.222 38.312 38.460 0.123 0.000 0.978 132 Y HN 0.150 nan 8.280 nan 0.000 0.513 133 A N 1.541 124.599 122.820 0.398 0.000 1.865 133 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 133 A C 2.259 179.839 177.584 -0.008 0.000 1.191 133 A CA 2.200 54.375 52.037 0.230 0.000 0.623 133 A CB -0.704 18.427 19.000 0.219 0.000 0.826 133 A HN 0.665 nan 8.150 nan 0.000 0.444 134 R N -2.395 118.060 120.500 -0.076 0.000 2.115 134 R HA 0.035 4.374 4.340 -0.001 0.000 0.226 134 R C 1.952 178.264 176.300 0.020 0.000 1.100 134 R CA 1.311 57.294 56.100 -0.195 0.000 0.980 134 R CB -0.565 29.389 30.300 -0.578 0.000 0.875 134 R HN 0.440 nan 8.270 nan 0.000 0.445 135 F N 3.311 123.263 119.950 0.003 0.000 2.206 135 F HA -0.034 4.492 4.527 -0.001 0.000 0.298 135 F C 1.084 176.791 175.800 -0.156 0.000 1.090 135 F CA 1.233 59.262 58.000 0.049 0.000 1.323 135 F CB 0.044 39.068 39.000 0.040 0.000 1.028 135 F HN -0.058 nan 8.300 nan 0.000 0.492 136 T N 0.311 114.693 114.554 -0.286 0.000 4.058 136 T HA 0.342 4.691 4.350 -0.001 0.000 0.252 136 T C -0.061 174.438 174.700 -0.335 0.000 1.264 136 T CA -0.497 61.351 62.100 -0.420 0.000 1.094 136 T CB -0.860 67.604 68.868 -0.673 0.000 1.316 136 T HN 0.118 nan 8.240 nan 0.000 0.872 137 R N 2.087 122.371 120.500 -0.361 0.000 2.337 137 R HA 0.510 4.849 4.340 -0.001 0.000 0.319 137 R C -2.695 173.314 176.300 -0.485 0.000 0.954 137 R CA -1.668 54.233 56.100 -0.333 0.000 0.840 137 R CB 1.056 31.212 30.300 -0.241 0.000 1.164 137 R HN 0.327 nan 8.270 nan 0.000 0.472 138 P HA 0.283 nan 4.420 nan 0.000 0.278 138 P C -0.846 176.101 177.300 -0.588 0.000 1.266 138 P CA -0.600 61.851 63.100 -1.081 0.000 0.807 138 P CB 1.053 31.964 31.700 -1.315 0.000 1.094 139 T N -2.741 111.522 114.554 -0.485 0.000 2.937 139 T HA 0.681 5.030 4.350 -0.001 0.000 0.297 139 T C -0.301 174.417 174.700 0.029 0.000 0.991 139 T CA -0.920 61.075 62.100 -0.176 0.000 0.990 139 T CB 1.049 69.838 68.868 -0.131 0.000 0.991 139 T HN 0.475 nan 8.240 nan 0.000 0.440 140 A N 2.045 124.938 122.820 0.122 0.000 2.566 140 A HA 0.487 4.806 4.320 -0.001 0.000 0.245 140 A C 1.450 179.136 177.584 0.170 0.000 1.056 140 A CA 0.107 52.314 52.037 0.284 0.000 0.757 140 A CB -0.420 18.770 19.000 0.316 0.000 0.979 140 A HN 1.379 nan 8.150 nan 0.000 0.508 141 G N 2.215 111.142 108.800 0.212 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 0.155 175.039 174.900 -0.027 0.000 1.317 141 G CA 0.015 45.165 45.100 0.083 0.000 1.197 141 G HN 0.629 nan 8.290 nan 0.000 0.514 142 V N 0.735 120.609 119.914 -0.067 0.000 2.465 142 V HA 0.419 4.538 4.120 -0.001 0.000 0.279 142 V C -0.050 175.902 176.094 -0.236 0.000 1.045 142 V CA -0.896 61.257 62.300 -0.245 0.000 0.938 142 V CB 1.600 33.123 31.823 -0.501 0.000 0.986 142 V HN 0.242 nan 8.190 nan 0.000 0.467 143 L N 5.478 126.509 121.223 -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 -0.185 0.000 0.815 143 L CB 1.235 43.143 42.059 -0.252 0.000 1.247 143 L HN 0.435 nan 8.230 nan 0.000 0.421 144 F N 2.490 122.441 119.950 0.002 0.000 2.420 144 F HA 0.442 4.968 4.527 -0.001 0.000 0.342 144 F C 0.792 176.719 175.800 0.210 0.000 1.113 144 F CA -0.535 57.457 58.000 -0.013 0.000 1.059 144 F CB 1.445 40.149 39.000 -0.494 0.000 1.128 144 F HN 0.604 nan 8.300 nan 0.000 0.475 145 S N 0.588 116.454 115.700 0.277 0.000 2.626 145 S HA -0.054 4.416 4.470 -0.001 0.000 0.303 145 S C 1.219 176.095 174.600 0.460 0.000 1.256 145 S CA -0.108 58.125 58.200 0.055 0.000 1.069 145 S CB 0.546 63.532 63.200 -0.357 0.000 0.807 145 S HN 0.814 nan 8.310 nan 0.000 0.500 146 S N 2.667 118.743 115.700 0.626 0.000 2.440 146 S HA -0.049 4.421 4.470 -0.001 0.000 0.238 146 S C 0.743 175.605 174.600 0.436 0.000 1.010 146 S CA 0.332 58.797 58.200 0.442 0.000 0.972 146 S CB -0.329 62.946 63.200 0.125 0.000 0.774 146 S HN 0.733 nan 8.310 nan 0.000 0.501 147 R N -0.127 120.527 120.500 0.256 0.000 2.867 147 R HA 0.640 4.979 4.340 -0.001 0.000 0.268 147 R C -0.446 175.691 176.300 -0.270 0.000 1.014 147 R CA -0.651 55.423 56.100 -0.044 0.000 0.946 147 R CB 1.349 31.604 30.300 -0.074 0.000 1.208 147 R HN 0.306 nan 8.270 nan 0.000 0.477 148 M N 0.613 119.890 119.600 -0.540 0.000 2.706 148 M HA 0.624 5.103 4.480 -0.001 0.000 0.304 148 M C 0.011 176.024 176.300 -0.479 0.000 1.217 148 M CA -1.243 53.763 55.300 -0.491 0.000 0.922 148 M CB 1.980 34.170 32.600 -0.684 0.000 1.637 148 M HN 0.403 nan 8.290 nan 0.000 0.492 149 V N -0.578 119.058 119.914 -0.465 0.000 2.971 149 V HA 0.666 4.785 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 61.215 62.300 -0.521 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 4.395 124.638 120.570 -0.544 0.000 2.362 150 I HA 0.789 4.958 4.170 -0.001 0.000 0.289 150 I C 0.031 175.988 176.117 -0.267 0.000 0.994 150 I CA -0.050 60.975 61.300 -0.458 0.000 1.158 150 I CB 1.691 39.229 38.000 -0.770 0.000 1.315 150 I HN 1.101 nan 8.210 nan 0.000 0.451 151 S N 3.575 119.178 115.700 -0.163 0.000 2.587 151 S HA 0.398 4.868 4.470 -0.001 0.000 0.269 151 S C -1.562 173.066 174.600 0.046 0.000 1.154 151 S CA -1.045 57.093 58.200 -0.102 0.000 0.824 151 S CB 1.990 65.014 63.200 -0.294 0.000 1.118 151 S HN 0.417 nan 8.310 nan 0.000 0.462 152 D N 1.259 121.730 120.400 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 0.417 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 0.986 120.964 119.950 0.047 0.000 2.551 153 F HA 0.276 4.802 4.527 -0.001 0.000 0.316 153 F C 0.547 176.362 175.800 0.027 0.000 1.089 153 F CA -0.974 57.055 58.000 0.049 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 3.914 123.666 120.200 -0.746 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 57.508 56.400 -0.485 0.000 0.712 154 E CB -1.205 28.141 29.700 -0.591 0.000 1.107 154 E HN 1.320 nan 8.360 nan 0.000 0.347 155 G N -2.089 106.661 108.800 -0.083 0.000 2.148 155 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 155 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 155 G C 0.106 175.011 174.900 0.008 0.000 0.981 155 G CA 0.835 45.918 45.100 -0.029 0.000 0.670 155 G HN 0.867 nan 8.290 nan 0.000 0.528 156 K N -0.521 119.903 120.400 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 0.069 0.000 0.937 156 K CA -1.216 55.098 56.287 0.044 0.000 0.826 156 K CB 1.645 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 -0.657 176.661 177.300 0.030 0.000 1.204 157 P CA 0.124 63.257 63.100 0.054 0.000 0.768 157 P CB 0.931 32.665 31.700 0.057 0.000 0.842 158 T N 3.218 117.783 114.554 0.018 0.000 2.881 158 T HA 0.379 4.728 4.350 -0.001 0.000 0.290 158 T C -0.585 174.066 174.700 -0.081 0.000 1.000 158 T CA -0.542 61.544 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 5.387 126.562 121.223 -0.079 0.000 2.367 159 L HA 0.657 4.996 4.340 -0.001 0.000 0.275 159 L C -0.319 176.486 176.870 -0.109 0.000 1.129 159 L CA 0.319 55.063 54.840 -0.159 0.000 0.839 159 L CB -0.076 41.897 42.059 -0.143 0.000 1.133 159 L HN 0.702 nan 8.230 nan 0.000 0.453 160 M N 4.592 124.114 119.600 -0.130 0.000 2.664 160 M HA 0.757 5.236 4.480 -0.001 0.000 0.279 160 M C -1.128 175.181 176.300 0.013 0.000 1.275 160 M CA -0.894 54.375 55.300 -0.051 0.000 0.829 160 M CB 2.340 34.940 32.600 0.000 0.000 1.727 160 M HN 0.593 nan 8.290 nan 0.000 0.459 161 M N 0.261 119.837 119.600 -0.039 0.000 2.924 161 M HA 0.823 5.302 4.480 -0.001 0.000 0.271 161 M C -1.531 174.543 176.300 -0.377 0.000 1.280 161 M CA -0.644 54.591 55.300 -0.109 0.000 0.813 161 M CB 1.976 34.571 32.600 -0.008 0.000 1.658 161 M HN 0.746 nan 8.290 nan 0.000 0.467 162 R N 0.097 120.289 120.500 -0.514 0.000 2.668 162 R HA 0.897 5.236 4.340 -0.001 0.000 0.272 162 R C -2.002 174.275 176.300 -0.040 0.000 1.019 162 R CA -0.934 54.936 56.100 -0.384 0.000 0.894 162 R CB 1.321 31.286 30.300 -0.559 0.000 1.228 162 R HN 0.763 nan 8.270 nan 0.000 0.460 163 L N 1.505 122.714 121.223 -0.023 0.000 2.325 163 L HA 0.816 5.155 4.340 -0.001 0.000 0.278 163 L C -0.284 176.634 176.870 0.080 0.000 1.023 163 L CA -0.948 53.836 54.840 -0.094 0.000 0.811 163 L CB 2.040 43.829 42.059 -0.449 0.000 1.249 163 L HN 0.889 nan 8.230 nan 0.000 0.431 164 A N 1.913 124.553 122.820 -0.299 0.000 2.343 164 A HA 0.517 4.836 4.320 -0.001 0.000 0.316 164 A C -0.758 176.646 177.584 -0.300 0.000 1.104 164 A CA -0.632 51.165 52.037 -0.400 0.000 0.768 164 A CB 1.143 19.521 19.000 -1.037 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.298 120.808 118.700 -0.316 0.000 2.475 165 N HA 0.145 4.885 4.740 -0.001 0.000 0.267 165 N C 0.260 175.610 175.510 -0.266 0.000 1.169 165 N CA -0.139 52.696 53.050 -0.358 0.000 0.947 165 N CB 0.535 38.641 38.487 -0.634 0.000 1.061 165 N HN 0.606 nan 8.380 nan 0.000 0.466 166 L N 2.272 123.390 121.223 -0.175 0.000 2.592 166 L HA 0.205 4.544 4.340 -0.001 0.000 0.227 166 L C 0.678 177.491 176.870 -0.095 0.000 1.127 166 L CA 0.270 55.026 54.840 -0.140 0.000 0.884 166 L CB 0.021 42.019 42.059 -0.101 0.000 1.065 166 L HN 0.417 nan 8.230 nan 0.000 0.457 167 R N -1.309 119.144 120.500 -0.080 0.000 2.912 167 R HA 0.348 4.687 4.340 -0.001 0.000 0.262 167 R C 0.591 176.843 176.300 -0.080 0.000 1.057 167 R CA -0.866 55.203 56.100 -0.053 0.000 0.981 167 R CB 1.410 31.713 30.300 0.005 0.000 1.201 167 R HN -0.206 nan 8.270 nan 0.000 0.484 168 I N 0.204 120.730 120.570 -0.073 0.000 2.439 168 I HA -0.056 4.113 4.170 -0.001 0.000 0.251 168 I C 0.305 176.369 176.117 -0.089 0.000 1.139 168 I CA 0.919 62.170 61.300 -0.081 0.000 1.438 168 I CB -0.589 37.373 38.000 -0.063 0.000 1.085 168 I HN 0.458 nan 8.210 nan 0.000 0.427 169 E N 1.892 122.055 120.200 -0.062 0.000 2.422 169 E HA 0.154 4.503 4.350 -0.001 0.000 0.260 169 E C -0.045 176.444 176.600 -0.185 0.000 1.108 169 E CA 0.119 56.480 56.400 -0.064 0.000 0.943 169 E CB 0.152 29.878 29.700 0.043 0.000 0.961 169 E HN 0.319 nan 8.360 nan 0.000 0.443 170 Q N 1.116 120.798 119.800 -0.197 0.000 2.257 170 Q HA 0.554 4.893 4.340 -0.001 0.000 0.262 170 Q C -0.286 175.561 176.000 -0.255 0.000 0.997 170 Q CA -0.675 54.993 55.803 -0.225 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 2.688 123.166 120.570 -0.154 0.000 2.378 171 I HA 0.392 4.561 4.170 -0.001 0.000 0.291 171 I C -0.065 176.140 176.117 0.147 0.000 0.992 171 I CA -0.995 60.317 61.300 0.021 0.000 1.154 171 I CB 1.156 39.310 38.000 0.257 0.000 1.315 171 I HN 0.557 nan 8.210 nan 0.000 0.448 172 I N 2.046 122.712 120.570 0.160 0.000 2.460 172 I HA 0.453 4.622 4.170 -0.001 0.000 0.298 172 I C 0.226 176.411 176.117 0.114 0.000 0.989 172 I CA -0.390 60.983 61.300 0.122 0.000 1.173 172 I CB 1.386 39.441 38.000 0.090 0.000 1.338 172 I HN 0.694 nan 8.210 nan 0.000 0.456 173 E N 2.570 122.807 120.200 0.062 0.000 2.271 173 E HA -0.216 4.134 4.350 -0.001 0.000 0.223 173 E C -0.310 176.322 176.600 0.054 0.000 1.223 173 E CA 0.385 56.812 56.400 0.044 0.000 0.704 173 E CB -0.691 29.037 29.700 0.046 0.000 1.194 173 E HN 0.861 nan 8.360 nan 0.000 0.375 174 A N 2.045 124.913 122.820 0.079 0.000 2.316 174 A HA 0.558 4.877 4.320 -0.001 0.000 0.284 174 A C -0.009 177.613 177.584 0.064 0.000 1.115 174 A CA 0.194 52.260 52.037 0.048 0.000 0.812 174 A CB 0.788 19.989 19.000 0.334 0.000 1.064 174 A HN 0.367 nan 8.150 nan 0.000 0.489 175 D N -0.970 119.387 120.400 -0.071 0.000 2.599 175 D HA 0.531 5.170 4.640 -0.001 0.000 0.252 175 D C -1.414 174.837 176.300 -0.082 0.000 1.232 175 D CA -0.534 53.518 54.000 0.087 0.000 0.819 175 D CB 1.430 42.247 40.800 0.028 0.000 1.401 175 D HN 0.677 nan 8.370 nan 0.000 0.429 176 V N 0.033 119.889 119.914 -0.096 0.000 2.925 176 V HA 0.500 4.620 4.120 -0.001 0.000 0.311 176 V C -1.637 174.322 176.094 -0.225 0.000 1.104 176 V CA -0.446 61.773 62.300 -0.136 0.000 0.954 176 V CB 2.072 33.716 31.823 -0.299 0.000 1.022 176 V HN 0.731 nan 8.190 nan 0.000 0.427 177 H N 5.532 124.622 119.070 0.033 0.000 2.489 177 H HA 0.483 5.038 4.556 -0.001 0.000 0.343 177 H C -1.248 174.122 175.328 0.070 0.000 1.086 177 H CA -0.614 55.466 56.048 0.054 0.000 1.198 177 H CB 2.237 32.039 29.762 0.067 0.000 1.490 177 H HN 0.392 nan 8.280 nan 0.000 0.504 178 L N 4.856 126.178 121.223 0.167 0.000 2.301 178 L HA 0.259 4.598 4.340 -0.001 0.000 0.278 178 L C -0.957 176.003 176.870 0.151 0.000 1.022 178 L CA -0.629 54.299 54.840 0.146 0.000 0.854 178 L CB 0.701 42.810 42.059 0.084 0.000 1.226 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 5.875 125.882 119.914 0.155 0.000 2.384 179 V HA 0.354 4.473 4.120 -0.001 0.000 0.287 179 V C -0.132 175.963 176.094 0.002 0.000 1.020 179 V CA -0.828 61.532 62.300 0.101 0.000 0.850 179 V CB 1.668 33.560 31.823 0.114 0.000 0.987 179 V HN 0.626 nan 8.190 nan 0.000 0.436 180 L N 7.717 128.913 121.223 -0.045 0.000 2.319 180 L HA 0.588 4.927 4.340 -0.001 0.000 0.280 180 L C -0.384 176.297 176.870 -0.315 0.000 1.099 180 L CA 0.594 55.242 54.840 -0.320 0.000 0.828 180 L CB 1.161 43.087 42.059 -0.223 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.520 126.148 119.914 -0.477 0.000 2.495 181 V HA 0.790 4.909 4.120 -0.001 0.000 0.298 181 V C -0.111 175.797 176.094 -0.311 0.000 1.031 181 V CA -0.569 61.451 62.300 -0.467 0.000 0.871 181 V CB 1.454 32.849 31.823 -0.714 0.000 0.988 181 V HN 1.021 nan 8.190 nan 0.000 0.432 182 R N 2.033 122.427 120.500 -0.176 0.000 2.728 182 R HA 0.642 4.981 4.340 -0.001 0.000 0.274 182 R C -1.253 174.994 176.300 -0.089 0.000 1.030 182 R CA -0.739 55.294 56.100 -0.111 0.000 0.876 182 R CB 1.447 31.683 30.300 -0.106 0.000 1.259 182 R HN 0.438 nan 8.270 nan 0.000 0.468 183 S N 0.414 116.056 115.700 -0.096 0.000 2.562 183 S HA 0.330 4.800 4.470 -0.001 0.000 0.275 183 S C -0.701 173.759 174.600 -0.233 0.000 1.281 183 S CA -0.724 57.380 58.200 -0.160 0.000 1.045 183 S CB 0.924 64.057 63.200 -0.112 0.000 0.962 183 S HN 0.483 nan 8.310 nan 0.000 0.503 184 E N 0.951 120.865 120.200 -0.476 0.000 2.433 184 E HA 0.492 4.841 4.350 -0.001 0.000 0.273 184 E C -1.198 175.098 176.600 -0.508 0.000 0.950 184 E CA -0.916 55.188 56.400 -0.494 0.000 0.796 184 E CB 1.297 30.659 29.700 -0.563 0.000 1.330 184 E HN 0.270 nan 8.360 nan 0.000 0.455 185 I N 1.462 121.890 120.570 -0.237 0.000 2.406 185 I HA 0.186 4.355 4.170 -0.001 0.000 0.290 185 I C 0.464 176.620 176.117 0.065 0.000 0.999 185 I CA -0.462 60.794 61.300 -0.073 0.000 1.124 185 I CB 1.300 39.287 38.000 -0.022 0.000 1.289 185 I HN 0.397 nan 8.210 nan 0.000 0.441 186 S N 4.309 120.147 115.700 0.229 0.000 2.593 186 S HA 0.106 4.575 4.470 -0.001 0.000 0.269 186 S C 1.238 175.915 174.600 0.127 0.000 1.334 186 S CA 0.013 58.362 58.200 0.249 0.000 1.015 186 S CB 0.799 64.160 63.200 0.268 0.000 0.912 186 S HN 0.610 nan 8.310 nan 0.000 0.541 187 Q N 1.279 121.140 119.800 0.101 0.000 2.112 187 Q HA -0.190 4.150 4.340 -0.001 0.000 0.206 187 Q C 1.513 177.547 176.000 0.057 0.000 0.987 187 Q CA 2.054 57.897 55.803 0.066 0.000 0.858 187 Q CB -0.258 28.512 28.738 0.054 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 0.060 0.000 2.463 188 E HA -0.022 4.327 4.350 -0.001 0.000 0.201 188 E C 0.843 177.477 176.600 0.057 0.000 1.045 188 E CA 0.727 57.157 56.400 0.049 0.000 0.872 188 E CB -0.262 29.462 29.700 0.041 0.000 0.797 188 E HN 0.518 nan 8.360 nan 0.000 0.538 189 G N -0.734 108.110 108.800 0.073 0.000 2.198 189 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 189 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 189 G C 0.256 175.209 174.900 0.089 0.000 1.042 189 G CA 0.319 45.461 45.100 0.070 0.000 0.791 189 G HN 0.454 nan 8.290 nan 0.000 0.502 190 M N -0.437 119.247 119.600 0.141 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 0.258 0.000 1.303 190 M CA -0.114 55.298 55.300 0.187 0.000 1.116 190 M CB 1.346 34.062 32.600 0.193 0.000 1.632 190 M HN 1.340 nan 8.290 nan 0.000 0.469 191 V N 7.702 127.710 119.914 0.156 0.000 2.288 191 V HA 0.717 4.836 4.120 -0.001 0.000 0.266 191 V C -0.672 175.471 176.094 0.082 0.000 1.048 191 V CA -0.508 61.819 62.300 0.046 0.000 0.842 191 V CB -0.940 30.881 31.823 -0.004 0.000 1.064 191 V HN 0.986 nan 8.190 nan 0.000 0.472 192 F N 5.216 125.177 119.950 0.018 0.000 2.613 192 F HA 0.789 5.315 4.527 -0.001 0.000 0.342 192 F C -0.007 175.812 175.800 0.032 0.000 1.066 192 F CA -1.459 56.553 58.000 0.020 0.000 1.002 192 F CB 0.977 39.989 39.000 0.020 0.000 1.319 192 F HN 0.057 nan 8.300 nan 0.000 0.495 193 R N 2.098 122.749 120.500 0.251 0.000 2.221 193 R HA 0.411 4.750 4.340 -0.001 0.000 0.327 193 R C -0.722 175.829 176.300 0.417 0.000 1.033 193 R CA -0.509 55.700 56.100 0.182 0.000 0.887 193 R CB 1.407 31.804 30.300 0.161 0.000 1.057 193 R HN 0.821 nan 8.270 nan 0.000 0.455 194 R N 2.611 123.278 120.500 0.280 0.000 2.778 194 R HA 0.453 4.792 4.340 -0.001 0.000 0.277 194 R C -0.881 175.624 176.300 0.341 0.000 0.977 194 R CA -0.532 55.814 56.100 0.411 0.000 0.950 194 R CB 1.223 31.745 30.300 0.369 0.000 1.165 194 R HN 0.399 nan 8.270 nan 0.000 0.474 195 F N 1.884 121.799 119.950 -0.057 0.000 2.436 195 F HA 0.328 4.854 4.527 -0.001 0.000 0.340 195 F C -0.164 175.529 175.800 -0.177 0.000 1.113 195 F CA -0.851 57.111 58.000 -0.064 0.000 1.022 195 F CB 1.569 40.540 39.000 -0.048 0.000 1.128 195 F HN 0.486 nan 8.300 nan 0.000 0.466 196 H N 1.316 120.462 119.070 0.125 0.000 2.587 196 H HA 0.146 4.701 4.556 -0.001 0.000 0.325 196 H C -0.710 174.668 175.328 0.084 0.000 1.012 196 H CA -0.754 55.353 56.048 0.099 0.000 1.213 196 H CB 0.993 30.789 29.762 0.057 0.000 1.431 196 H HN 0.428 nan 8.280 nan 0.000 0.492 197 D N 3.292 123.808 120.400 0.194 0.000 2.390 197 D HA 0.070 4.709 4.640 -0.001 0.000 0.249 197 D C -0.441 175.949 176.300 0.150 0.000 1.144 197 D CA -0.046 54.058 54.000 0.174 0.000 0.880 197 D CB 0.848 41.758 40.800 0.183 0.000 1.182 197 D HN 0.463 nan 8.370 nan 0.000 0.451 198 L N 3.306 124.577 121.223 0.080 0.000 2.272 198 L HA 0.229 4.569 4.340 -0.001 0.000 0.289 198 L C 0.700 177.670 176.870 0.166 0.000 1.032 198 L CA -0.780 54.037 54.840 -0.038 0.000 0.810 198 L CB 1.459 43.206 42.059 -0.519 0.000 1.205 198 L HN 0.219 nan 8.230 nan 0.000 0.422 199 T N 4.709 119.455 114.554 0.319 0.000 2.871 199 T HA 0.214 4.563 4.350 -0.001 0.000 0.296 199 T C 0.208 175.083 174.700 0.293 0.000 0.998 199 T CA 0.031 62.287 62.100 0.259 0.000 1.162 199 T CB 0.056 69.050 68.868 0.209 0.000 0.947 199 T HN 0.280 nan 8.240 nan 0.000 0.536 200 L N 3.270 124.594 121.223 0.169 0.000 2.322 200 L HA 0.333 4.672 4.340 -0.001 0.000 0.279 200 L C 2.200 179.130 176.870 0.101 0.000 1.036 200 L CA -0.865 54.053 54.840 0.130 0.000 0.807 200 L CB 1.344 43.451 42.059 0.080 0.000 1.226 200 L HN 0.811 nan 8.230 nan 0.000 0.433 201 T N -0.419 114.181 114.554 0.077 0.000 2.881 201 T HA -0.154 4.195 4.350 -0.001 0.000 0.270 201 T C 0.859 175.621 174.700 0.103 0.000 1.068 201 T CA 0.922 63.066 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 -0.184 120.406 120.500 0.150 0.000 2.531 202 R HA 0.433 4.772 4.340 -0.001 0.000 0.293 202 R C 0.168 176.681 176.300 0.354 0.000 1.124 202 R CA 0.098 56.329 56.100 0.218 0.000 0.945 202 R CB 1.466 31.903 30.300 0.229 0.000 1.195 202 R HN 0.117 nan 8.270 nan 0.000 0.433 203 S N 2.840 118.687 115.700 0.246 0.000 2.506 203 S HA 0.299 4.768 4.470 -0.001 0.000 0.219 203 S C 0.308 175.077 174.600 0.281 0.000 1.031 203 S CA -0.066 58.257 58.200 0.205 0.000 0.911 203 S CB 0.393 63.619 63.200 0.043 0.000 0.812 203 S HN 0.446 nan 8.310 nan 0.000 0.497 204 R N 1.861 122.472 120.500 0.186 0.000 2.532 204 R HA 0.515 4.855 4.340 -0.001 0.000 0.295 204 R C -1.173 175.049 176.300 -0.129 0.000 0.968 204 R CA -0.155 55.996 56.100 0.085 0.000 0.916 204 R CB 1.519 31.831 30.300 0.019 0.000 1.124 204 R HN 0.265 nan 8.270 nan 0.000 0.463 205 S N 3.976 119.518 115.700 -0.264 0.000 2.746 205 S HA 0.376 4.845 4.470 -0.001 0.000 0.273 205 S C -2.124 172.370 174.600 -0.176 0.000 1.172 205 S CA -1.399 56.525 58.200 -0.460 0.000 1.116 205 S CB 1.379 63.939 63.200 -1.067 0.000 1.057 205 S HN 0.284 nan 8.310 nan 0.000 0.483 206 P HA 0.132 nan 4.420 nan 0.000 0.220 206 P C -0.097 177.194 177.300 -0.015 0.000 1.148 206 P CA 0.956 64.029 63.100 -0.044 0.000 0.803 206 P CB 0.108 31.782 31.700 -0.044 0.000 0.782 207 I N -1.279 119.272 120.570 -0.033 0.000 2.623 207 I HA 0.192 4.361 4.170 -0.001 0.000 0.275 207 I C -0.650 175.493 176.117 0.044 0.000 1.108 207 I CA -1.021 60.281 61.300 0.003 0.000 1.120 207 I CB 0.764 38.748 38.000 -0.027 0.000 1.249 207 I HN -0.212 nan 8.210 nan 0.000 0.500 208 F N 5.522 125.438 119.950 -0.056 0.000 2.424 208 F HA 0.365 4.891 4.527 -0.001 0.000 0.356 208 F C 0.987 176.774 175.800 -0.023 0.000 1.110 208 F CA -0.252 57.734 58.000 -0.022 0.000 1.161 208 F CB 1.038 40.126 39.000 0.147 0.000 1.115 208 F HN 0.438 nan 8.300 nan 0.000 0.507 209 S N 4.184 119.630 115.700 -0.424 0.000 2.648 209 S HA 0.255 4.725 4.470 -0.001 0.000 0.270 209 S C 0.654 174.970 174.600 -0.474 0.000 1.082 209 S CA -0.012 57.922 58.200 -0.444 0.000 1.116 209 S CB 0.234 63.314 63.200 -0.200 0.000 1.040 209 S HN 0.577 nan 8.310 nan 0.000 0.572 210 L N -0.026 120.977 121.223 -0.367 0.000 3.383 210 L HA 0.565 4.904 4.340 -0.001 0.000 0.169 210 L C 0.495 177.332 176.870 -0.054 0.000 1.161 210 L CA -0.021 54.718 54.840 -0.168 0.000 0.847 210 L CB -0.138 41.977 42.059 0.093 0.000 1.514 210 L HN 0.224 nan 8.230 nan 0.000 0.582 211 S N -1.132 114.725 115.700 0.263 0.000 2.549 211 S HA 0.587 5.056 4.470 -0.001 0.000 0.280 211 S C -2.488 172.472 174.600 0.599 0.000 1.109 211 S CA -0.373 58.066 58.200 0.399 0.000 0.905 211 S CB 1.933 65.273 63.200 0.233 0.000 1.081 211 S HN 0.227 nan 8.310 nan 0.000 0.477 212 W N 3.487 124.956 121.300 0.281 0.000 2.830 212 W HA 0.530 5.190 4.660 -0.001 0.000 0.335 212 W C -1.440 175.064 176.519 -0.024 0.000 1.043 212 W CA -0.754 56.644 57.345 0.089 0.000 1.239 212 W CB 1.153 30.536 29.460 -0.128 0.000 1.378 212 W HN 0.533 nan 8.180 nan 0.000 0.456 213 T N 5.756 120.515 114.554 0.340 0.000 2.753 213 T HA 0.392 4.741 4.350 -0.001 0.000 0.297 213 T C -0.139 174.530 174.700 -0.052 0.000 0.981 213 T CA -0.300 61.800 62.100 0.000 0.000 0.956 213 T CB 0.599 69.459 68.868 -0.012 0.000 0.936 213 T HN 0.171 nan 8.240 nan 0.000 0.463 214 V N 5.273 125.006 119.914 -0.302 0.000 2.607 214 V HA 0.534 4.653 4.120 -0.001 0.000 0.289 214 V C 0.128 176.137 176.094 -0.143 0.000 1.053 214 V CA -0.611 61.503 62.300 -0.310 0.000 0.996 214 V CB 0.929 32.457 31.823 -0.492 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.476 215 M N 3.603 123.156 119.600 -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 0.031 0.000 1.120 215 M CA -0.527 54.735 55.300 -0.064 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 3.831 122.867 119.070 -0.056 0.000 2.725 216 H HA 0.468 5.023 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 -1.717 54.324 56.048 -0.012 0.000 1.289 216 H CB 1.071 30.834 29.762 0.002 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 -0.256 176.739 177.300 -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 3.243 123.679 120.570 -0.223 0.000 2.328 218 I HA 0.267 4.436 4.170 -0.001 0.000 0.287 218 I C 0.579 176.701 176.117 0.007 0.000 1.012 218 I CA -0.317 60.929 61.300 -0.089 0.000 1.195 218 I CB 1.220 39.263 38.000 0.071 0.000 1.350 218 I HN 0.411 nan 8.210 nan 0.000 0.464 219 D N 3.440 123.795 120.400 -0.076 0.000 2.867 219 D HA 0.145 4.785 4.640 -0.001 0.000 0.308 219 D C 0.867 176.743 176.300 -0.706 0.000 1.202 219 D CA -0.546 53.260 54.000 -0.323 0.000 1.035 219 D CB 0.278 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 -0.866 0.000 2.541 220 H HA -0.039 4.517 4.556 -0.001 0.000 0.289 220 H C 0.541 175.651 175.328 -0.362 0.000 1.054 220 H CA 1.191 56.637 56.048 -1.004 0.000 1.250 220 H CB -0.454 28.906 29.762 -0.670 0.000 1.369 220 H HN 0.506 nan 8.280 nan 0.000 0.578 221 H N 0.244 119.221 119.070 -0.155 0.000 2.595 221 H HA 0.129 4.684 4.556 -0.001 0.000 0.265 221 H C 0.783 176.152 175.328 0.068 0.000 0.953 221 H CA -0.088 55.962 56.048 0.004 0.000 1.197 221 H CB 0.681 30.464 29.762 0.034 0.000 1.438 221 H HN 0.091 nan 8.280 nan 0.000 0.531 222 S N 1.755 117.566 115.700 0.185 0.000 2.510 222 S HA 0.026 4.495 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 -1.457 56.929 58.200 0.309 0.000 1.059 222 S CB 0.722 64.144 63.200 0.370 0.000 0.901 222 S HN 0.099 nan 8.310 nan 0.000 0.491 223 P HA 0.002 nan 4.420 nan 0.000 0.231 223 P C 0.592 177.919 177.300 0.046 0.000 1.158 223 P CA 0.782 63.864 63.100 -0.030 0.000 0.763 223 P CB -0.223 31.247 31.700 -0.383 0.000 0.805 224 I N -6.892 113.787 120.570 0.181 0.000 3.877 224 I HA 0.265 4.434 4.170 -0.001 0.000 0.332 224 I C 0.027 176.288 176.117 0.239 0.000 1.525 224 I CA -1.010 60.412 61.300 0.203 0.000 1.146 224 I CB -0.580 37.568 38.000 0.248 0.000 1.137 224 I HN -0.255 nan 8.210 nan 0.000 0.424 225 Y N 3.225 123.594 120.300 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 0.661 58.819 58.100 0.098 0.000 1.465 225 Y CB 0.589 39.103 38.460 0.091 0.000 1.283 225 Y HN 0.479 nan 8.280 nan 0.000 0.563 226 G N 4.415 112.818 108.800 -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 0.603 45.413 45.100 -0.484 0.000 1.046 226 G HN 0.763 nan 8.290 nan 0.000 0.513 227 E N 0.039 120.229 120.200 -0.016 0.000 2.187 227 E HA 0.663 5.012 4.350 -0.001 0.000 0.268 227 E C 0.936 177.582 176.600 0.077 0.000 0.896 227 E CA -0.029 56.408 56.400 0.061 0.000 0.766 227 E CB 1.114 30.906 29.700 0.153 0.000 1.142 227 E HN 0.371 nan 8.360 nan 0.000 0.408 228 T N 0.573 115.090 114.554 -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 -0.425 61.491 62.100 -0.308 0.000 0.933 228 T CB 0.541 69.221 68.868 -0.315 0.000 1.280 228 T HN 0.426 nan 8.240 nan 0.000 0.566 229 D N 0.484 120.539 120.400 -0.575 0.000 2.084 229 D HA -0.099 4.540 4.640 -0.001 0.000 0.196 229 D C 2.592 178.847 176.300 -0.076 0.000 0.985 229 D CA 2.039 55.895 54.000 -0.240 0.000 0.826 229 D CB -0.753 39.795 40.800 -0.420 0.000 0.978 229 D HN 0.815 nan 8.370 nan 0.000 0.456 230 E N -0.003 120.116 120.200 -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 -0.033 0.000 1.016 230 E CA 2.940 59.294 56.400 -0.077 0.000 0.818 230 E CB -1.987 27.658 29.700 -0.091 0.000 0.749 230 E HN 0.633 nan 8.360 nan 0.000 0.453 231 T N -0.800 113.737 114.554 -0.028 0.000 2.833 231 T HA -0.024 4.325 4.350 -0.001 0.000 0.269 231 T C 2.173 176.897 174.700 0.040 0.000 1.054 231 T CA 1.328 63.431 62.100 0.004 0.000 1.135 231 T CB -0.268 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 3.321 180.228 176.870 0.062 0.000 1.073 232 L CA 1.274 56.187 54.840 0.122 0.000 0.745 232 L CB -0.410 41.802 42.059 0.255 0.000 0.900 232 L HN 0.174 nan 8.230 nan 0.000 0.435 233 R N 0.001 120.525 120.500 0.041 0.000 2.117 233 R HA -0.198 4.142 4.340 -0.001 0.000 0.243 233 R C 1.950 178.241 176.300 -0.014 0.000 1.143 233 R CA 1.605 57.696 56.100 -0.014 0.000 0.968 233 R CB -0.595 29.693 30.300 -0.021 0.000 0.863 233 R HN 0.408 nan 8.270 nan 0.000 0.444 234 N N 0.301 119.003 118.700 0.004 0.000 2.309 234 N HA -0.087 4.652 4.740 -0.001 0.000 0.182 234 N C 1.240 176.763 175.510 0.023 0.000 1.018 234 N CA 1.519 54.574 53.050 0.009 0.000 0.876 234 N CB -0.020 38.468 38.487 0.001 0.000 0.972 234 N HN 0.218 nan 8.380 nan 0.000 0.434 235 S N -0.632 115.082 115.700 0.023 0.000 2.597 235 S HA 0.032 4.502 4.470 -0.001 0.000 0.224 235 S C 0.244 174.888 174.600 0.073 0.000 0.955 235 S CA -0.369 57.842 58.200 0.019 0.000 0.933 235 S CB -0.334 62.860 63.200 -0.010 0.000 0.788 235 S HN 0.337 nan 8.310 nan 0.000 0.488 236 H N 2.760 121.807 119.070 -0.038 0.000 2.527 236 H HA -0.168 4.387 4.556 -0.001 0.000 0.321 236 H C -0.473 174.810 175.328 -0.075 0.000 1.092 236 H CA 0.726 56.750 56.048 -0.041 0.000 1.118 236 H CB -1.687 28.050 29.762 -0.041 0.000 1.536 236 H HN 0.692 nan 8.280 nan 0.000 0.407 237 S N 0.931 116.634 115.700 0.006 0.000 2.480 237 S HA 0.658 5.127 4.470 -0.001 0.000 0.286 237 S C 0.180 174.674 174.600 -0.177 0.000 1.180 237 S CA -0.837 57.296 58.200 -0.113 0.000 1.075 237 S CB 2.721 65.820 63.200 -0.168 0.000 0.996 237 S HN 0.472 nan 8.310 nan 0.000 0.487 238 E N 0.867 120.887 120.200 -0.299 0.000 2.355 238 E HA 0.617 4.966 4.350 -0.001 0.000 0.261 238 E C -1.500 174.760 176.600 -0.565 0.000 0.943 238 E CA -0.875 55.386 56.400 -0.232 0.000 0.806 238 E CB 1.165 30.811 29.700 -0.091 0.000 1.286 238 E HN 0.603 nan 8.360 nan 0.000 0.424 239 F N 1.125 121.080 119.950 0.009 0.000 2.507 239 F HA 0.340 4.867 4.527 -0.002 0.000 0.328 239 F C -0.810 175.001 175.800 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 4.697 125.984 121.223 0.107 0.000 2.307 240 L HA 0.773 5.112 4.340 -0.001 0.000 0.284 240 L C -1.078 175.855 176.870 0.105 0.000 1.023 240 L CA -0.800 54.057 54.840 0.027 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 6.129 126.090 119.914 0.079 0.000 2.384 241 V HA 0.453 4.572 4.120 -0.001 0.000 0.287 241 V C -0.539 175.678 176.094 0.206 0.000 1.020 241 V CA -0.651 61.758 62.300 0.182 0.000 0.850 241 V CB 1.470 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 6.328 127.703 121.223 0.253 0.000 2.305 242 L HA 0.690 5.029 4.340 -0.001 0.000 0.284 242 L C -1.066 176.017 176.870 0.354 0.000 1.013 242 L CA -0.210 54.802 54.840 0.287 0.000 0.819 242 L CB 1.204 43.377 42.059 0.191 0.000 1.227 242 L HN 0.546 nan 8.230 nan 0.000 0.417 243 F N 4.716 124.833 119.950 0.280 0.000 2.480 243 F HA 0.832 5.358 4.527 -0.001 0.000 0.329 243 F C -0.270 175.673 175.800 0.238 0.000 1.091 243 F CA 0.267 58.385 58.000 0.197 0.000 0.972 243 F CB 1.809 40.884 39.000 0.124 0.000 1.150 243 F HN 0.773 nan 8.300 nan 0.000 0.467 244 T N 1.976 115.969 114.554 -0.935 0.000 2.853 244 T HA 0.867 5.216 4.350 -0.001 0.000 0.311 244 T C -0.775 173.512 174.700 -0.689 0.000 1.307 244 T CA -0.316 61.477 62.100 -0.512 0.000 1.019 244 T CB 1.291 70.118 68.868 -0.068 0.000 1.264 244 T HN 1.406 nan 8.240 nan 0.000 0.497 245 G N 0.260 108.949 108.800 -0.186 0.000 2.368 245 G HA2 0.467 4.426 3.960 -0.001 0.000 0.293 245 G HA3 0.467 4.426 3.960 -0.001 0.000 0.293 245 G C -2.061 172.957 174.900 0.195 0.000 1.467 245 G CA -0.914 44.192 45.100 0.011 0.000 0.804 245 G HN 1.186 nan 8.290 nan 0.000 0.535 246 H N 0.317 119.464 119.070 0.128 0.000 2.640 246 H HA 0.510 5.065 4.556 -0.001 0.000 0.297 246 H C -0.311 175.127 175.328 0.184 0.000 1.073 246 H CA -0.515 55.628 56.048 0.158 0.000 1.305 246 H CB 0.533 30.360 29.762 0.108 0.000 1.404 246 H HN 0.452 nan 8.280 nan 0.000 0.459 247 H N 4.679 123.687 119.070 -0.104 0.000 2.668 247 H HA 0.036 4.592 4.556 -0.001 0.000 0.303 247 H C 0.700 175.980 175.328 -0.080 0.000 1.074 247 H CA 0.298 56.351 56.048 0.008 0.000 1.406 247 H CB 0.731 30.577 29.762 0.139 0.000 1.442 247 H HN 0.922 nan 8.280 nan 0.000 0.482 248 E N 3.437 123.719 120.200 0.137 0.000 2.085 248 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 248 E C 2.035 178.672 176.600 0.062 0.000 0.994 248 E CA 1.219 57.696 56.400 0.128 0.000 0.801 248 E CB 0.197 29.932 29.700 0.058 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 0.076 0.000 1.896 249 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 249 A C 1.822 179.098 177.584 -0.512 0.000 1.206 249 A CA 1.805 53.586 52.037 -0.427 0.000 0.647 249 A CB -0.885 17.468 19.000 -1.079 0.000 0.828 249 A HN 0.302 nan 8.150 nan 0.000 0.455 250 F N -1.700 118.224 119.950 -0.044 0.000 2.749 250 F HA 0.478 5.004 4.527 -0.001 0.000 0.300 250 F C 1.499 177.279 175.800 -0.033 0.000 1.103 250 F CA 0.421 58.376 58.000 -0.076 0.000 1.342 250 F CB 0.074 38.988 39.000 -0.144 0.000 1.098 250 F HN 0.341 nan 8.300 nan 0.000 0.586 251 A N 1.196 124.066 122.820 0.084 0.000 2.745 251 A HA -0.256 4.063 4.320 -0.001 0.000 0.296 251 A C 0.228 177.834 177.584 0.036 0.000 1.500 251 A CA 1.322 53.440 52.037 0.134 0.000 0.766 251 A CB -2.067 17.045 19.000 0.186 0.000 1.030 251 A HN 0.596 nan 8.150 nan 0.000 0.489 252 Q N -0.597 119.039 119.800 -0.273 0.000 2.522 252 Q HA 0.371 4.710 4.340 -0.001 0.000 0.285 252 Q C -0.853 175.030 176.000 -0.194 0.000 0.982 252 Q CA -0.850 54.889 55.803 -0.106 0.000 0.805 252 Q CB 0.938 29.706 28.738 0.050 0.000 1.457 252 Q HN 0.615 nan 8.270 nan 0.000 0.394 253 N N 0.489 119.196 118.700 0.011 0.000 2.525 253 N HA 0.364 5.103 4.740 -0.001 0.000 0.271 253 N C -0.677 174.910 175.510 0.128 0.000 1.194 253 N CA 0.259 53.365 53.050 0.094 0.000 0.964 253 N CB 1.301 39.880 38.487 0.154 0.000 1.126 253 N HN 0.384 nan 8.380 nan 0.000 0.452 254 V N -0.666 119.368 119.914 0.200 0.000 2.962 254 V HA 0.621 4.740 4.120 -0.001 0.000 0.313 254 V C -0.438 175.843 176.094 0.312 0.000 1.099 254 V CA -0.879 61.556 62.300 0.226 0.000 0.971 254 V CB 2.109 34.125 31.823 0.321 0.000 1.028 254 V HN 0.844 nan 8.190 nan 0.000 0.430 255 H N 1.244 120.447 119.070 0.222 0.000 2.960 255 H HA 0.940 5.495 4.556 -0.001 0.000 0.338 255 H C -1.030 174.505 175.328 0.345 0.000 1.261 255 H CA -0.707 55.509 56.048 0.281 0.000 1.136 255 H CB 2.030 31.890 29.762 0.163 0.000 1.875 255 H HN 1.380 nan 8.280 nan 0.000 0.550 256 A N 1.733 124.859 122.820 0.511 0.000 2.540 256 A HA 0.579 4.898 4.320 -0.001 0.000 0.297 256 A C -0.960 176.946 177.584 0.536 0.000 1.056 256 A CA -0.963 51.347 52.037 0.455 0.000 0.700 256 A CB 1.814 21.135 19.000 0.536 0.000 1.280 256 A HN 0.902 nan 8.150 nan 0.000 0.398 257 R N 1.152 121.820 120.500 0.280 0.000 2.854 257 R HA 0.903 5.243 4.340 -0.001 0.000 0.271 257 R C -0.887 175.215 176.300 -0.331 0.000 0.996 257 R CA -0.794 55.350 56.100 0.074 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 -0.296 118.392 119.070 -0.637 0.000 3.037 258 H HA 0.717 5.272 4.556 -0.001 0.000 0.355 258 H C -1.883 173.121 175.328 -0.540 0.000 1.263 258 H CA -0.202 55.340 56.048 -0.842 0.000 1.129 258 H CB 2.473 31.253 29.762 -1.637 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.443 124.671 122.820 -0.987 0.000 2.475 259 A HA 0.648 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 51.163 52.037 -0.606 0.000 0.710 259 A CB 0.999 19.788 19.000 -0.350 0.000 1.288 259 A HN 0.562 nan 8.150 nan 0.000 0.408 260 Y N 0.688 120.961 120.300 -0.046 0.000 2.499 260 Y HA 0.554 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 2.526 41.048 38.460 0.103 0.000 1.245 260 Y HN 0.798 nan 8.280 nan 0.000 0.461 261 S N -0.605 115.233 115.700 0.231 0.000 2.687 261 S HA 0.204 4.673 4.470 -0.001 0.000 0.283 261 S C 1.104 175.821 174.600 0.195 0.000 1.170 261 S CA -0.609 57.684 58.200 0.156 0.000 1.008 261 S CB 0.869 64.105 63.200 0.060 0.000 1.026 261 S HN 0.967 nan 8.310 nan 0.000 0.541 262 C N 0.254 119.653 119.300 0.164 0.000 2.385 262 C HA -0.158 4.302 4.460 -0.001 0.000 0.275 262 C C 2.011 177.089 174.990 0.146 0.000 1.199 262 C CA 1.151 60.289 59.018 0.199 0.000 1.782 262 C CB -1.657 26.163 27.740 0.132 0.000 2.068 262 C HN 0.953 nan 8.230 nan 0.000 0.471 263 D N 1.255 121.712 120.400 0.095 0.000 2.349 263 D HA -0.088 4.551 4.640 -0.001 0.000 0.224 263 D C 1.171 177.505 176.300 0.057 0.000 1.029 263 D CA 0.602 54.649 54.000 0.079 0.000 0.879 263 D CB -0.599 40.230 40.800 0.047 0.000 0.906 263 D HN 0.745 nan 8.370 nan 0.000 0.528 264 E N 0.651 120.881 120.200 0.051 0.000 2.465 264 E HA 0.200 4.550 4.350 -0.001 0.000 0.195 264 E C 0.477 176.998 176.600 -0.131 0.000 1.028 264 E CA -0.215 56.193 56.400 0.014 0.000 0.899 264 E CB 0.737 30.513 29.700 0.127 0.000 1.032 264 E HN 0.397 nan 8.360 nan 0.000 0.468 265 I N 2.221 122.698 120.570 -0.156 0.000 2.301 265 I HA 0.193 4.362 4.170 -0.001 0.000 0.292 265 I C 0.165 176.108 176.117 -0.290 0.000 1.046 265 I CA -0.463 60.618 61.300 -0.364 0.000 1.282 265 I CB 0.852 38.546 38.000 -0.510 0.000 1.409 265 I HN -0.084 nan 8.210 nan 0.000 0.484 266 I N 6.463 126.834 120.570 -0.331 0.000 2.269 266 I HA 0.112 4.281 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 60.777 61.300 -0.202 0.000 1.248 266 I CB 0.133 37.990 38.000 -0.239 0.000 1.444 266 I HN 0.490 nan 8.210 nan 0.000 0.497 267 W N 5.711 126.903 121.300 -0.180 0.000 2.264 267 W HA 0.329 4.989 4.660 -0.000 0.000 0.331 267 W C 1.526 177.927 176.519 -0.197 0.000 1.364 267 W CA 0.945 58.186 57.345 -0.173 0.000 1.253 267 W CB 0.092 29.476 29.460 -0.128 0.000 1.215 267 W HN 0.768 nan 8.180 nan 0.000 0.561 268 G N 1.632 110.410 108.800 -0.037 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 0.701 175.376 174.900 -0.375 0.000 0.987 268 G CA -0.157 44.854 45.100 -0.148 0.000 0.625 268 G HN 1.024 nan 8.290 nan 0.000 0.532 269 G N -0.684 107.897 108.800 -0.364 0.000 2.664 269 G HA2 0.501 4.461 3.960 -0.001 0.000 0.242 269 G HA3 0.501 4.461 3.960 -0.001 0.000 0.242 269 G C -0.514 173.993 174.900 -0.655 0.000 1.225 269 G CA 0.158 45.008 45.100 -0.417 0.000 0.849 269 G HN 0.693 nan 8.290 nan 0.000 0.581 270 H N -1.000 117.958 119.070 -0.187 0.000 2.782 270 H HA 0.290 4.845 4.556 -0.001 0.000 0.347 270 H C -0.791 174.439 175.328 -0.164 0.000 1.038 270 H CA -0.617 55.352 56.048 -0.132 0.000 1.255 270 H CB 1.517 31.270 29.762 -0.015 0.000 1.623 270 H HN 0.396 nan 8.280 nan 0.000 0.525 271 F N 2.072 122.051 119.950 0.050 0.000 2.578 271 F HA 0.029 4.555 4.527 -0.001 0.000 0.376 271 F C 0.809 176.625 175.800 0.026 0.000 1.085 271 F CA -0.044 57.944 58.000 -0.020 0.000 1.260 271 F CB 0.378 39.325 39.000 -0.087 0.000 1.095 271 F HN 0.237 nan 8.300 nan 0.000 0.573 272 V N 2.434 122.464 119.914 0.193 0.000 3.503 272 V HA -0.091 4.029 4.120 -0.001 0.000 0.300 272 V C 0.060 176.230 176.094 0.127 0.000 1.099 272 V CA -0.035 62.344 62.300 0.132 0.000 1.117 272 V CB 0.983 32.863 31.823 0.095 0.000 1.122 272 V HN 0.617 nan 8.190 nan 0.000 0.476 273 D N -0.089 120.371 120.400 0.100 0.000 2.177 273 D HA 0.320 4.959 4.640 -0.001 0.000 0.247 273 D C 0.405 176.725 176.300 0.034 0.000 1.063 273 D CA -0.247 53.812 54.000 0.098 0.000 0.867 273 D CB 1.828 42.707 40.800 0.133 0.000 1.168 273 D HN 0.261 nan 8.370 nan 0.000 0.445 274 V N 0.803 120.669 119.914 -0.080 0.000 3.621 274 V HA 0.438 4.557 4.120 -0.001 0.000 0.285 274 V C 0.167 176.057 176.094 -0.340 0.000 1.346 274 V CA -0.212 61.954 62.300 -0.223 0.000 1.104 274 V CB -1.179 30.457 31.823 -0.311 0.000 0.913 274 V HN 0.262 nan 8.190 nan 0.000 0.432 275 F N 0.741 120.717 119.950 0.044 0.000 2.427 275 F HA 0.745 5.272 4.527 -0.001 0.000 0.346 275 F C 0.588 176.403 175.800 0.025 0.000 1.120 275 F CA -0.364 57.653 58.000 0.029 0.000 1.033 275 F CB 2.103 41.121 39.000 0.029 0.000 1.126 275 F HN -0.101 nan 8.300 nan 0.000 0.462 276 T N 0.910 115.584 114.554 0.201 0.000 2.901 276 T HA 0.499 4.848 4.350 -0.001 0.000 0.293 276 T C -0.770 173.985 174.700 0.091 0.000 1.084 276 T CA -0.825 61.341 62.100 0.110 0.000 1.008 276 T CB 1.931 70.840 68.868 0.068 0.000 1.170 276 T HN 0.381 nan 8.240 nan 0.000 0.509 277 T N 2.248 116.838 114.554 0.060 0.000 2.792 277 T HA 0.567 4.917 4.350 -0.001 0.000 0.280 277 T C 0.246 174.965 174.700 0.032 0.000 0.990 277 T CA -0.646 61.480 62.100 0.043 0.000 0.960 277 T CB 0.580 69.468 68.868 0.032 0.000 0.939 277 T HN 0.304 nan 8.240 nan 0.000 0.439 278 L N 4.311 125.550 121.223 0.027 0.000 2.475 278 L HA 0.236 4.576 4.340 -0.001 0.000 0.250 278 L C -0.672 176.207 176.870 0.015 0.000 1.224 278 L CA -1.920 52.932 54.840 0.020 0.000 0.821 278 L CB 0.335 42.404 42.059 0.016 0.000 1.141 278 L HN 0.413 nan 8.230 nan 0.000 0.494 279 P HA -0.192 nan 4.420 nan 0.000 0.217 279 P C 0.833 178.138 177.300 0.008 0.000 1.150 279 P CA 1.205 64.310 63.100 0.009 0.000 0.832 279 P CB 0.104 31.809 31.700 0.008 0.000 0.787 280 D N -0.348 120.056 120.400 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 0.005 0.000 0.971 280 D CA 1.567 55.570 54.000 0.005 0.000 0.867 280 D CB -0.759 40.044 40.800 0.005 0.000 0.929 280 D HN 0.242 nan 8.370 nan 0.000 0.492 281 G N 0.298 109.103 108.800 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 0.065 174.969 174.900 0.007 0.000 0.982 281 G CA 0.183 45.287 45.100 0.007 0.000 0.662 281 G HN 0.588 nan 8.290 nan 0.000 0.527 282 R N 0.380 120.886 120.500 0.010 0.000 2.312 282 R HA 0.731 5.070 4.340 -0.001 0.000 0.311 282 R C 0.356 176.669 176.300 0.020 0.000 1.004 282 R CA -1.007 55.100 56.100 0.010 0.000 0.902 282 R CB 1.488 31.793 30.300 0.008 0.000 1.073 282 R HN 0.105 nan 8.270 nan 0.000 0.457 283 R N 1.146 121.659 120.500 0.023 0.000 2.738 283 R HA 0.435 4.775 4.340 -0.001 0.000 0.268 283 R C -0.246 176.092 176.300 0.063 0.000 1.062 283 R CA 0.087 56.214 56.100 0.045 0.000 1.158 283 R CB 1.205 31.523 30.300 0.030 0.000 1.046 283 R HN 0.848 nan 8.270 nan 0.000 0.493 284 A N 1.594 124.478 122.820 0.107 0.000 2.599 284 A HA 0.640 4.959 4.320 -0.001 0.000 0.290 284 A C -1.163 176.493 177.584 0.120 0.000 1.101 284 A CA -0.724 51.366 52.037 0.088 0.000 0.674 284 A CB 1.443 20.472 19.000 0.048 0.000 1.277 284 A HN 0.573 nan 8.150 nan 0.000 0.419 285 I N 1.316 121.905 120.570 0.032 0.000 2.439 285 I HA 0.288 4.457 4.170 -0.001 0.000 0.285 285 I C -1.174 174.885 176.117 -0.097 0.000 1.021 285 I CA -0.307 60.944 61.300 -0.082 0.000 1.091 285 I CB 1.978 39.916 38.000 -0.104 0.000 1.242 285 I HN 0.620 nan 8.210 nan 0.000 0.439 286 D N 7.484 127.816 120.400 -0.114 0.000 2.518 286 D HA 0.232 4.871 4.640 -0.001 0.000 0.230 286 D C 0.794 177.049 176.300 -0.076 0.000 1.138 286 D CA -0.246 53.712 54.000 -0.069 0.000 0.964 286 D CB 0.688 41.468 40.800 -0.034 0.000 1.011 286 D HN 0.458 nan 8.370 nan 0.000 0.517 287 L N 1.935 123.106 121.223 -0.088 0.000 2.784 287 L HA 0.090 4.429 4.340 -0.001 0.000 0.247 287 L C 2.078 178.960 176.870 0.020 0.000 1.162 287 L CA 0.339 55.131 54.840 -0.080 0.000 0.881 287 L CB -0.121 41.834 42.059 -0.175 0.000 1.032 287 L HN 0.373 nan 8.230 nan 0.000 0.446 288 G N 0.068 108.887 108.800 0.031 0.000 2.426 288 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.214 288 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.214 288 G C 1.621 176.580 174.900 0.098 0.000 1.156 288 G CA -0.084 45.057 45.100 0.070 0.000 0.802 288 G HN 0.328 nan 8.290 nan 0.000 0.534 289 K N -0.189 120.253 120.400 0.071 0.000 2.365 289 K HA 0.059 4.378 4.320 -0.001 0.000 0.199 289 K C 1.925 178.581 176.600 0.094 0.000 1.045 289 K CA 0.160 56.492 56.287 0.075 0.000 0.962 289 K CB -0.206 32.319 32.500 0.042 0.000 0.759 289 K HN 0.262 nan 8.250 nan 0.000 0.469 290 F N 2.021 121.919 119.950 -0.087 0.000 2.115 290 F HA -0.283 4.243 4.527 -0.001 0.000 0.300 290 F C 1.900 177.593 175.800 -0.179 0.000 1.092 290 F CA 1.751 59.630 58.000 -0.201 0.000 1.245 290 F CB -0.039 38.756 39.000 -0.342 0.000 0.995 290 F HN 0.192 nan 8.300 nan 0.000 0.481 291 H N -0.456 118.658 119.070 0.074 0.000 2.551 291 H HA 0.222 4.777 4.556 -0.001 0.000 0.271 291 H C 0.029 175.397 175.328 0.067 0.000 0.984 291 H CA 0.043 56.114 56.048 0.039 0.000 1.164 291 H CB -0.218 29.611 29.762 0.111 0.000 1.437 291 H HN 0.352 nan 8.280 nan 0.000 0.550 292 E N 1.327 121.619 120.200 0.153 0.000 2.229 292 E HA 0.320 4.670 4.350 -0.001 0.000 0.283 292 E C -0.271 176.373 176.600 0.074 0.000 1.030 292 E CA -0.271 56.194 56.400 0.108 0.000 0.836 292 E CB 1.488 31.244 29.700 0.092 0.000 1.068 292 E HN 0.196 nan 8.360 nan 0.000 0.401 293 I N 2.858 123.421 120.570 -0.011 0.000 2.410 293 I HA 0.319 4.488 4.170 -0.001 0.000 0.286 293 I C 0.181 176.267 176.117 -0.051 0.000 1.009 293 I CA -0.874 60.348 61.300 -0.130 0.000 1.111 293 I CB 1.643 39.452 38.000 -0.319 0.000 1.262 293 I HN 0.503 nan 8.210 nan 0.000 0.443 294 A N 5.809 128.631 122.820 0.003 0.000 2.483 294 A HA 0.380 4.699 4.320 -0.001 0.000 0.238 294 A C -0.224 177.386 177.584 0.043 0.000 1.070 294 A CA 0.304 52.378 52.037 0.062 0.000 0.770 294 A CB 0.696 19.767 19.000 0.119 0.000 1.008 294 A HN 0.790 nan 8.150 nan 0.000 0.497 295 Q N -0.157 119.686 119.800 0.071 0.000 2.353 295 Q HA 0.289 4.628 4.340 -0.001 0.000 0.275 295 Q C -1.433 174.604 176.000 0.062 0.000 1.029 295 Q CA -0.657 55.151 55.803 0.008 0.000 0.848 295 Q CB 1.477 30.147 28.738 -0.113 0.000 1.390 295 Q HN 0.937 nan 8.270 nan 0.000 0.401 296 H N 3.661 122.696 119.070 -0.059 0.000 2.552 296 H HA 0.298 4.853 4.556 -0.001 0.000 0.311 296 H C -1.214 174.054 175.328 -0.100 0.000 1.071 296 H CA -0.038 56.010 56.048 0.000 0.000 1.307 296 H CB 0.584 30.366 29.762 0.033 0.000 1.416 296 H HN 0.660 nan 8.280 nan 0.000 0.464 297 H N 4.949 123.938 119.070 -0.135 0.000 2.488 297 H HA 0.068 4.624 4.556 -0.001 0.000 0.322 297 H C 0.069 175.379 175.328 -0.030 0.000 1.078 297 H CA -0.492 55.551 56.048 -0.008 0.000 1.260 297 H CB 1.325 31.061 29.762 -0.042 0.000 1.425 297 H HN 0.648 nan 8.280 nan 0.000 0.471 298 H N 2.818 122.005 119.070 0.195 0.000 2.539 298 H HA 0.113 4.669 4.556 -0.001 0.000 0.293 298 H C 0.836 176.226 175.328 0.103 0.000 1.156 298 H CA 1.016 57.182 56.048 0.196 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 4.555 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