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_E 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 0.000 177.394 177.300 0.157 0.000 1.155 12 P CA 0.000 63.155 63.100 0.092 0.000 0.800 12 P CB 0.000 31.770 31.700 0.116 0.000 0.726 13 R N 0.557 121.119 120.500 0.104 0.000 2.438 13 R HA 0.333 4.674 4.340 0.003 0.000 0.287 13 R C 0.880 177.234 176.300 0.090 0.000 1.077 13 R CA -0.741 55.440 56.100 0.136 0.000 1.034 13 R CB 1.187 31.518 30.300 0.053 0.000 0.993 13 R HN -0.189 nan 8.270 nan 0.000 0.459 14 I N 2.352 122.982 120.570 0.100 0.000 2.226 14 I HA -0.119 4.053 4.170 0.003 0.000 0.245 14 I C 1.141 177.250 176.117 -0.014 0.000 1.100 14 I CA 0.995 62.293 61.300 -0.005 0.000 1.374 14 I CB -1.146 36.820 38.000 -0.057 0.000 1.057 14 I HN 0.573 nan 8.210 nan 0.000 0.413 15 L N 1.320 122.531 121.223 -0.020 0.000 2.346 15 L HA 0.372 4.714 4.340 0.003 0.000 0.276 15 L C -0.013 176.817 176.870 -0.067 0.000 1.006 15 L CA -0.571 54.236 54.840 -0.055 0.000 0.817 15 L CB 1.464 43.470 42.059 -0.088 0.000 1.272 15 L HN 0.062 nan 8.230 nan 0.000 0.421 16 N N 0.398 119.050 118.700 -0.080 0.000 2.408 16 N HA 0.193 4.934 4.740 0.003 0.000 0.260 16 N C 0.826 176.228 175.510 -0.180 0.000 1.242 16 N CA -0.353 52.639 53.050 -0.096 0.000 0.959 16 N CB 1.192 39.637 38.487 -0.070 0.000 1.201 16 N HN 0.497 nan 8.380 nan 0.000 0.511 17 S N 0.189 115.773 115.700 -0.194 0.000 2.368 17 S HA -0.172 4.300 4.470 0.003 0.000 0.225 17 S C 1.169 175.529 174.600 -0.400 0.000 1.030 17 S CA 1.288 59.278 58.200 -0.349 0.000 0.999 17 S CB -0.302 62.785 63.200 -0.189 0.000 0.844 17 S HN 0.764 nan 8.310 nan 0.000 0.459 18 D N 0.864 121.150 120.400 -0.191 0.000 2.392 18 D HA 0.018 4.660 4.640 0.003 0.000 0.228 18 D C 1.347 177.559 176.300 -0.146 0.000 1.003 18 D CA 0.950 54.876 54.000 -0.124 0.000 0.917 18 D CB -0.495 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 0.594 109.274 108.800 -0.200 0.000 2.195 19 G HA2 -0.298 3.663 3.960 0.003 0.000 0.246 19 G HA3 -0.298 3.663 3.960 0.003 0.000 0.246 19 G C 0.346 175.198 174.900 -0.080 0.000 0.984 19 G CA 0.400 45.402 45.100 -0.163 0.000 0.633 19 G HN 0.777 nan 8.290 nan 0.000 0.525 20 S N 0.725 116.388 115.700 -0.061 0.000 2.528 20 S HA 0.610 5.082 4.470 0.003 0.000 0.277 20 S C 0.730 175.312 174.600 -0.029 0.000 1.297 20 S CA 0.576 58.758 58.200 -0.029 0.000 1.052 20 S CB 1.607 64.795 63.200 -0.020 0.000 0.917 20 S HN 1.933 nan 8.310 nan 0.000 0.492 21 S N 2.092 117.786 115.700 -0.011 0.000 2.573 21 S HA 0.119 4.591 4.470 0.003 0.000 0.277 21 S C 0.085 174.679 174.600 -0.009 0.000 1.346 21 S CA -0.536 57.660 58.200 -0.007 0.000 1.034 21 S CB 0.087 63.298 63.200 0.017 0.000 0.879 21 S HN 0.818 nan 8.310 nan 0.000 0.528 22 N N 2.139 120.832 118.700 -0.011 0.000 2.914 22 N HA 0.327 5.068 4.740 0.003 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 -0.010 0.000 0.986 22 N CB -0.414 38.067 38.487 -0.010 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.225 120.792 120.570 -0.005 0.000 2.740 23 I HA 0.353 4.524 4.170 0.003 0.000 0.303 23 I C 0.276 176.390 176.117 -0.004 0.000 1.044 23 I CA -0.648 60.649 61.300 -0.005 0.000 1.064 23 I CB 1.605 39.603 38.000 -0.003 0.000 1.249 23 I HN 0.011 nan 8.210 nan 0.000 0.433 24 T N 4.254 118.805 114.554 -0.004 0.000 2.749 24 T HA 0.483 4.835 4.350 0.003 0.000 0.295 24 T C 0.531 175.229 174.700 -0.004 0.000 0.936 24 T CA -0.431 61.667 62.100 -0.003 0.000 1.060 24 T CB 0.406 69.272 68.868 -0.003 0.000 0.904 24 T HN 0.738 nan 8.240 nan 0.000 0.500 25 R N 3.199 123.696 120.500 -0.004 0.000 2.297 25 R HA 0.648 4.990 4.340 0.003 0.000 0.308 25 R C -0.503 175.794 176.300 -0.006 0.000 1.029 25 R CA -0.547 55.549 56.100 -0.006 0.000 0.929 25 R CB -0.081 30.215 30.300 -0.008 0.000 1.046 25 R HN 0.789 nan 8.270 nan 0.000 0.461 26 L N 3.109 124.328 121.223 -0.007 0.000 2.324 26 L HA 0.674 5.015 4.340 0.003 0.000 0.274 26 L C 0.548 177.413 176.870 -0.009 0.000 1.012 26 L CA -0.833 54.003 54.840 -0.007 0.000 0.859 26 L CB 1.683 43.739 42.059 -0.006 0.000 1.224 26 L HN 0.928 nan 8.230 nan 0.000 0.429 34 L N 1.417 122.666 121.223 0.043 0.000 2.693 34 L HA 0.170 4.512 4.340 0.003 0.000 0.235 34 L C 1.704 178.618 176.870 0.072 0.000 1.127 34 L CA 0.804 55.679 54.840 0.059 0.000 0.914 34 L CB 0.265 42.342 42.059 0.030 0.000 1.193 34 L HN 0.325 nan 8.230 nan 0.000 0.502 35 D N 1.203 121.636 120.400 0.056 0.000 2.106 35 D HA -0.243 4.398 4.640 0.003 0.000 0.191 35 D C 1.033 177.396 176.300 0.105 0.000 0.997 35 D CA 1.521 55.553 54.000 0.054 0.000 0.834 35 D CB 0.209 41.025 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 0.113 0.000 3.133 36 D HA -0.009 4.633 4.640 0.003 0.000 0.288 36 D C 1.408 177.837 176.300 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 -0.107 119.033 119.070 0.116 0.000 2.319 37 H HA -0.241 4.316 4.556 0.003 0.000 0.297 37 H C 1.322 176.755 175.328 0.174 0.000 1.097 37 H CA 1.271 57.397 56.048 0.130 0.000 1.285 37 H CB -0.790 29.041 29.762 0.116 0.000 1.368 37 H HN 0.356 nan 8.280 nan 0.000 0.495 38 Y N 2.198 122.095 120.300 -0.671 0.000 2.163 38 Y HA -0.166 4.386 4.550 0.003 0.000 0.288 38 Y C 3.215 179.020 175.900 -0.158 0.000 1.136 38 Y CA 1.819 59.612 58.100 -0.512 0.000 1.147 38 Y CB -0.861 37.302 38.460 -0.494 0.000 0.987 38 Y HN 0.411 nan 8.280 nan 0.000 0.509 39 H N 0.251 119.171 119.070 -0.250 0.000 2.265 39 H HA -0.180 4.378 4.556 0.003 0.000 0.295 39 H C 1.426 176.613 175.328 -0.235 0.000 1.084 39 H CA 2.292 58.183 56.048 -0.262 0.000 1.261 39 H CB -0.448 29.255 29.762 -0.099 0.000 1.360 39 H HN 0.342 nan 8.280 nan 0.000 0.487 40 D N 0.842 121.295 120.400 0.088 0.000 2.133 40 D HA -0.147 4.495 4.640 0.003 0.000 0.195 40 D C 2.705 178.933 176.300 -0.119 0.000 0.997 40 D CA 0.976 54.998 54.000 0.036 0.000 0.840 40 D CB -0.481 40.393 40.800 0.124 0.000 0.947 40 D HN 0.390 nan 8.370 nan 0.000 0.452 41 L N 0.058 121.208 121.223 -0.122 0.000 2.083 41 L HA -0.102 4.239 4.340 0.003 0.000 0.209 41 L C 2.366 179.065 176.870 -0.284 0.000 1.083 41 L CA 0.620 55.410 54.840 -0.083 0.000 0.752 41 L CB -0.184 41.888 42.059 0.021 0.000 0.899 41 L HN 0.055 nan 8.230 nan 0.000 0.433 42 L N -1.441 119.501 121.223 -0.467 0.000 2.418 42 L HA -0.061 4.281 4.340 0.003 0.000 0.218 42 L C 2.135 178.680 176.870 -0.541 0.000 1.125 42 L CA 0.722 55.224 54.840 -0.564 0.000 0.835 42 L CB -0.484 41.208 42.059 -0.611 0.000 0.953 42 L HN 0.204 nan 8.230 nan 0.000 0.454 43 T N -0.913 113.336 114.554 -0.508 0.000 3.051 43 T HA 0.082 4.434 4.350 0.003 0.000 0.255 43 T C 0.978 175.498 174.700 -0.300 0.000 1.085 43 T CA -0.001 61.832 62.100 -0.445 0.000 1.109 43 T CB 0.284 68.815 68.868 -0.561 0.000 0.921 43 T HN -0.109 nan 8.240 nan 0.000 0.488 44 V N 3.273 123.035 119.914 -0.253 0.000 3.096 44 V HA 0.176 4.297 4.120 0.003 0.000 0.306 44 V C 0.823 176.792 176.094 -0.208 0.000 1.088 44 V CA -0.586 61.622 62.300 -0.152 0.000 1.129 44 V CB 1.045 32.837 31.823 -0.052 0.000 1.014 44 V HN 0.558 nan 8.190 nan 0.000 0.486 45 S N 2.325 117.967 115.700 -0.097 0.000 2.576 45 S HA 0.100 4.571 4.470 0.003 0.000 0.276 45 S C 0.566 175.182 174.600 0.028 0.000 1.339 45 S CA -0.344 57.819 58.200 -0.061 0.000 1.039 45 S CB 0.270 63.486 63.200 0.026 0.000 0.902 45 S HN 0.640 nan 8.310 nan 0.000 0.516 46 W N 2.107 123.436 121.300 0.048 0.000 2.311 46 W HA -0.036 4.625 4.660 0.002 0.000 0.326 46 W C -0.754 175.849 176.519 0.139 0.000 1.239 46 W CA 1.943 59.348 57.345 0.101 0.000 1.258 46 W CB -1.910 27.595 29.460 0.076 0.000 1.165 46 W HN 0.598 nan 8.180 nan 0.000 0.466 47 P HA -0.310 nan 4.420 nan 0.000 0.219 47 P C 1.567 178.977 177.300 0.183 0.000 1.159 47 P CA 2.817 66.043 63.100 0.211 0.000 0.944 47 P CB -0.646 31.142 31.700 0.146 0.000 0.792 48 V N -1.135 118.870 119.914 0.152 0.000 2.252 48 V HA -0.280 3.842 4.120 0.003 0.000 0.249 48 V C 2.281 178.460 176.094 0.141 0.000 1.056 48 V CA 2.255 64.625 62.300 0.116 0.000 1.022 48 V CB -1.465 30.406 31.823 0.081 0.000 0.641 48 V HN 0.003 nan 8.190 nan 0.000 0.445 49 F N 0.767 120.731 119.950 0.024 0.000 2.087 49 F HA -0.259 4.270 4.527 0.003 0.000 0.299 49 F C 2.135 177.988 175.800 0.088 0.000 1.100 49 F CA 2.024 60.036 58.000 0.019 0.000 1.226 49 F CB -0.377 38.589 39.000 -0.055 0.000 0.983 49 F HN 0.092 nan 8.300 nan 0.000 0.479 50 I N -0.471 120.167 120.570 0.113 0.000 2.226 50 I HA -0.330 3.842 4.170 0.003 0.000 0.245 50 I C 2.270 178.356 176.117 -0.052 0.000 1.100 50 I CA 1.697 62.990 61.300 -0.012 0.000 1.374 50 I CB -1.187 36.898 38.000 0.142 0.000 1.057 50 I HN 0.166 nan 8.210 nan 0.000 0.413 51 T N 1.758 116.322 114.554 0.016 0.000 2.607 51 T HA -0.202 4.150 4.350 0.003 0.000 0.267 51 T C 2.001 176.696 174.700 -0.009 0.000 1.049 51 T CA 1.498 63.609 62.100 0.019 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 -0.168 4.173 4.340 0.003 0.000 0.216 52 L C 2.583 179.408 176.870 -0.076 0.000 1.074 52 L CA 1.562 56.375 54.840 -0.044 0.000 0.763 52 L CB -0.656 41.370 42.059 -0.055 0.000 0.890 52 L HN 0.306 nan 8.230 nan 0.000 0.434 53 I N -0.655 119.792 120.570 -0.206 0.000 2.091 53 I HA -0.352 3.820 4.170 0.003 0.000 0.239 53 I C 2.547 178.646 176.117 -0.030 0.000 1.061 53 I CA 2.023 63.210 61.300 -0.188 0.000 1.317 53 I CB -0.640 37.137 38.000 -0.371 0.000 1.031 53 I HN 0.363 nan 8.210 nan 0.000 0.401 54 T N 0.612 115.161 114.554 -0.009 0.000 2.570 54 T HA -0.234 4.118 4.350 0.003 0.000 0.266 54 T C 1.887 176.681 174.700 0.157 0.000 1.071 54 T CA 1.739 63.909 62.100 0.117 0.000 1.172 54 T CB -1.236 67.688 68.868 0.093 0.000 0.864 54 T HN 0.614 nan 8.240 nan 0.000 0.421 55 G N 2.038 110.890 108.800 0.087 0.000 2.599 55 G HA2 -0.266 3.696 3.960 0.003 0.000 0.219 55 G HA3 -0.266 3.696 3.960 0.003 0.000 0.219 55 G C 1.509 176.469 174.900 0.101 0.000 1.193 55 G CA 1.322 46.470 45.100 0.080 0.000 0.778 55 G HN 0.423 nan 8.290 nan 0.000 0.589 56 L N -0.317 120.961 121.223 0.091 0.000 2.013 56 L HA -0.134 4.207 4.340 0.003 0.000 0.212 56 L C 2.453 179.418 176.870 0.159 0.000 1.073 56 L CA 2.071 56.972 54.840 0.102 0.000 0.753 56 L CB -1.217 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 -0.042 120.272 120.300 0.024 0.000 2.049 57 Y HA -0.278 4.273 4.550 0.003 0.000 0.277 57 Y C 2.377 178.319 175.900 0.070 0.000 1.143 57 Y CA 2.228 60.342 58.100 0.024 0.000 1.115 57 Y CB -0.784 37.680 38.460 0.006 0.000 0.975 57 Y HN 0.205 nan 8.280 nan 0.000 0.487 58 L N -1.050 120.167 121.223 -0.009 0.000 1.956 58 L HA -0.304 4.038 4.340 0.003 0.000 0.216 58 L C 2.414 179.363 176.870 0.132 0.000 1.073 58 L CA 1.828 56.686 54.840 0.030 0.000 0.762 58 L CB -1.470 40.650 42.059 0.102 0.000 0.889 58 L HN 0.145 nan 8.230 nan 0.000 0.433 59 V N 0.467 120.450 119.914 0.114 0.000 2.223 59 V HA -0.429 3.693 4.120 0.003 0.000 0.253 59 V C 2.821 178.999 176.094 0.140 0.000 1.061 59 V CA 3.051 65.422 62.300 0.119 0.000 1.035 59 V CB -1.405 30.471 31.823 0.089 0.000 0.653 59 V HN 0.793 nan 8.190 nan 0.000 0.454 60 T N -1.247 113.382 114.554 0.125 0.000 2.699 60 T HA -0.304 4.048 4.350 0.003 0.000 0.268 60 T C 1.732 176.563 174.700 0.217 0.000 1.036 60 T CA 2.109 64.310 62.100 0.169 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 1.878 120.617 118.700 0.065 0.000 2.120 61 N HA -0.021 4.721 4.740 0.003 0.000 0.188 61 N C 2.380 177.990 175.510 0.167 0.000 1.024 61 N CA 1.537 54.554 53.050 -0.054 0.000 0.852 61 N CB -0.706 37.441 38.487 -0.567 0.000 1.003 61 N HN 0.662 nan 8.380 nan 0.000 0.424 62 A N 1.867 124.911 122.820 0.373 0.000 1.873 62 A HA -0.132 4.189 4.320 0.003 0.000 0.218 62 A C 2.454 180.276 177.584 0.396 0.000 1.193 62 A CA 1.120 53.493 52.037 0.561 0.000 0.629 62 A CB -0.949 18.365 19.000 0.523 0.000 0.826 62 A HN 0.217 nan 8.150 nan 0.000 0.447 63 L N -2.263 119.104 121.223 0.241 0.000 1.990 63 L HA -0.238 4.103 4.340 0.003 0.000 0.213 63 L C 2.574 179.484 176.870 0.066 0.000 1.072 63 L CA 1.857 56.764 54.840 0.112 0.000 0.755 63 L CB -0.638 41.441 42.059 0.033 0.000 0.889 63 L HN 0.420 nan 8.230 nan 0.000 0.432 64 F N -0.225 119.752 119.950 0.045 0.000 2.069 64 F HA -0.297 4.231 4.527 0.003 0.000 0.298 64 F C 2.602 178.451 175.800 0.081 0.000 1.113 64 F CA 1.497 59.491 58.000 -0.011 0.000 1.214 64 F CB -0.671 38.321 39.000 -0.013 0.000 0.978 64 F HN 0.050 nan 8.300 nan 0.000 0.474 65 A N 0.172 123.224 122.820 0.387 0.000 1.881 65 A HA -0.271 4.051 4.320 0.003 0.000 0.219 65 A C 2.071 179.868 177.584 0.354 0.000 1.215 65 A CA 2.154 54.425 52.037 0.389 0.000 0.648 65 A CB -1.258 17.836 19.000 0.156 0.000 0.832 65 A HN 0.294 nan 8.150 nan 0.000 0.455 66 L N -0.473 120.936 121.223 0.310 0.000 2.013 66 L HA -0.230 4.112 4.340 0.003 0.000 0.212 66 L C 3.071 179.995 176.870 0.091 0.000 1.073 66 L CA 2.179 57.140 54.840 0.201 0.000 0.753 66 L CB -1.186 40.953 42.059 0.132 0.000 0.890 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 A N -1.512 121.296 122.820 -0.021 0.000 1.903 67 A HA -0.299 4.023 4.320 0.003 0.000 0.219 67 A C 2.259 179.788 177.584 -0.092 0.000 1.191 67 A CA 2.152 54.100 52.037 -0.148 0.000 0.638 67 A CB -1.100 17.678 19.000 -0.370 0.000 0.823 67 A HN 0.477 nan 8.150 nan 0.000 0.451 68 Y N -0.238 120.138 120.300 0.127 0.000 2.114 68 Y HA -0.167 4.384 4.550 0.003 0.000 0.284 68 Y C 2.385 178.340 175.900 0.093 0.000 1.143 68 Y CA 1.450 59.630 58.100 0.133 0.000 1.135 68 Y CB -0.367 38.208 38.460 0.191 0.000 0.980 68 Y HN 0.165 nan 8.280 nan 0.000 0.499 69 L N -0.646 120.734 121.223 0.261 0.000 2.079 69 L HA -0.287 4.055 4.340 0.003 0.000 0.210 69 L C 2.705 179.647 176.870 0.119 0.000 1.081 69 L CA 1.048 55.994 54.840 0.176 0.000 0.752 69 L CB -0.929 41.239 42.059 0.181 0.000 0.896 69 L HN 0.283 nan 8.230 nan 0.000 0.433 70 A N -0.636 122.241 122.820 0.095 0.000 1.940 70 A HA -0.242 4.080 4.320 0.003 0.000 0.219 70 A C 2.414 180.027 177.584 0.047 0.000 1.176 70 A CA 1.968 54.036 52.037 0.051 0.000 0.631 70 A CB -1.082 17.928 19.000 0.017 0.000 0.814 70 A HN 0.558 nan 8.150 nan 0.000 0.446 71 C N -1.709 117.629 119.300 0.062 0.000 2.429 71 C HA 0.377 4.839 4.460 0.003 0.000 0.277 71 C C 1.571 176.599 174.990 0.063 0.000 1.262 71 C CA 0.642 59.697 59.018 0.062 0.000 1.733 71 C CB -1.556 26.236 27.740 0.087 0.000 2.010 71 C HN 1.405 nan 8.230 nan 0.000 0.483 72 G N 0.808 109.661 108.800 0.088 0.000 3.445 72 G HA2 0.079 4.040 3.960 0.003 0.000 0.686 72 G HA3 0.079 4.040 3.960 0.003 0.000 0.686 72 G C -0.457 174.474 174.900 0.051 0.000 1.113 72 G CA -0.136 45.004 45.100 0.066 0.000 0.974 72 G HN 0.420 nan 8.290 nan 0.000 0.492 73 D N -0.702 119.722 120.400 0.040 0.000 2.772 73 D HA -0.225 4.417 4.640 0.003 0.000 0.233 73 D C 1.587 177.878 176.300 -0.014 0.000 1.143 73 D CA 1.625 55.629 54.000 0.007 0.000 0.700 73 D CB -1.401 39.403 40.800 0.007 0.000 1.076 73 D HN 1.466 nan 8.370 nan 0.000 0.430 74 V N -1.877 118.029 119.914 -0.013 0.000 3.444 74 V HA 0.296 4.418 4.120 0.003 0.000 0.308 74 V C 0.946 176.937 176.094 -0.171 0.000 1.371 74 V CA -0.106 62.173 62.300 -0.034 0.000 1.141 74 V CB 0.058 31.917 31.823 0.061 0.000 1.037 74 V HN 0.164 nan 8.190 nan 0.000 0.433 75 I N 0.973 121.387 120.570 -0.260 0.000 2.418 75 I HA 0.400 4.572 4.170 0.003 0.000 0.287 75 I C 0.426 176.368 176.117 -0.292 0.000 1.008 75 I CA -0.438 60.582 61.300 -0.467 0.000 1.104 75 I CB 1.919 39.415 38.000 -0.841 0.000 1.264 75 I HN 0.186 nan 8.210 nan 0.000 0.438 76 E N 4.950 125.006 120.200 -0.240 0.000 2.435 76 E HA 0.041 4.393 4.350 0.003 0.000 0.256 76 E C 0.291 176.812 176.600 -0.133 0.000 1.245 76 E CA -0.191 56.125 56.400 -0.139 0.000 0.989 76 E CB 0.168 29.809 29.700 -0.099 0.000 0.983 76 E HN 0.500 nan 8.360 nan 0.000 0.480 77 N N -0.973 117.678 118.700 -0.082 0.000 2.654 77 N HA -0.244 4.498 4.740 0.003 0.000 0.248 77 N C -1.076 174.400 175.510 -0.056 0.000 1.116 77 N CA 0.989 54.004 53.050 -0.058 0.000 0.730 77 N CB -0.894 37.566 38.487 -0.046 0.000 1.040 77 N HN 0.462 nan 8.380 nan 0.000 0.548 78 A N 0.540 123.317 122.820 -0.071 0.000 2.304 78 A HA 0.476 4.798 4.320 0.003 0.000 0.323 78 A C 0.555 178.129 177.584 -0.018 0.000 1.195 78 A CA -0.601 51.407 52.037 -0.049 0.000 0.826 78 A CB 0.905 19.851 19.000 -0.091 0.000 1.184 78 A HN 0.210 nan 8.150 nan 0.000 0.496 79 R N 2.327 122.832 120.500 0.008 0.000 2.538 79 R HA 0.121 4.463 4.340 0.003 0.000 0.282 79 R C -2.409 173.906 176.300 0.025 0.000 1.009 79 R CA -0.919 55.193 56.100 0.019 0.000 1.063 79 R CB -0.213 30.109 30.300 0.036 0.000 0.945 79 R HN 0.439 nan 8.270 nan 0.000 0.414 80 P HA -0.078 nan 4.420 nan 0.000 0.262 80 P C 0.312 177.638 177.300 0.044 0.000 1.182 80 P CA 0.777 63.892 63.100 0.025 0.000 0.761 80 P CB 0.506 32.217 31.700 0.019 0.000 0.795 81 G N 2.504 111.337 108.800 0.054 0.000 2.421 81 G HA2 -0.222 3.740 3.960 0.003 0.000 0.300 81 G HA3 -0.222 3.740 3.960 0.003 0.000 0.300 81 G C 0.165 175.126 174.900 0.101 0.000 0.974 81 G CA 0.526 45.673 45.100 0.078 0.000 1.062 81 G HN 0.764 nan 8.290 nan 0.000 0.514 82 S N -0.873 114.893 115.700 0.109 0.000 2.474 82 S HA 0.596 5.068 4.470 0.003 0.000 0.321 82 S C 0.853 175.571 174.600 0.198 0.000 1.080 82 S CA -0.173 58.113 58.200 0.143 0.000 1.106 82 S CB 1.404 64.670 63.200 0.111 0.000 0.984 82 S HN 0.796 nan 8.310 nan 0.000 0.464 83 F N 4.746 124.747 119.950 0.085 0.000 2.126 83 F HA -0.054 4.475 4.527 0.003 0.000 0.299 83 F C 2.169 178.056 175.800 0.145 0.000 1.096 83 F CA 2.332 60.395 58.000 0.104 0.000 1.255 83 F CB -0.958 38.074 39.000 0.053 0.000 0.997 83 F HN 0.691 nan 8.300 nan 0.000 0.479 84 T N 0.429 115.052 114.554 0.114 0.000 2.580 84 T HA -0.257 4.095 4.350 0.003 0.000 0.265 84 T C 1.408 176.217 174.700 0.182 0.000 1.063 84 T CA 1.909 64.060 62.100 0.086 0.000 1.170 84 T CB -0.687 68.335 68.868 0.256 0.000 0.863 84 T HN 0.233 nan 8.240 nan 0.000 0.418 85 D N 1.458 121.977 120.400 0.199 0.000 2.126 85 D HA -0.129 4.513 4.640 0.003 0.000 0.190 85 D C 2.343 178.736 176.300 0.155 0.000 1.001 85 D CA 1.573 55.687 54.000 0.189 0.000 0.841 85 D CB -0.710 40.148 40.800 0.098 0.000 0.949 85 D HN 0.435 nan 8.370 nan 0.000 0.446 86 A N 0.042 122.906 122.820 0.073 0.000 1.883 86 A HA -0.189 4.133 4.320 0.003 0.000 0.217 86 A C 2.164 179.769 177.584 0.035 0.000 1.186 86 A CA 1.524 53.613 52.037 0.086 0.000 0.624 86 A CB -1.142 17.927 19.000 0.115 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.356 119.347 119.950 -0.412 0.000 2.046 87 F HA -0.210 4.319 4.527 0.003 0.000 0.297 87 F C 2.018 177.628 175.800 -0.317 0.000 1.123 87 F CA 2.108 59.776 58.000 -0.553 0.000 1.199 87 F CB -0.564 37.828 39.000 -1.015 0.000 0.972 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.825 119.118 119.950 -0.013 0.000 2.161 88 F HA -0.209 4.320 4.527 0.003 0.000 0.300 88 F C 2.282 178.027 175.800 -0.091 0.000 1.089 88 F CA 1.377 59.341 58.000 -0.060 0.000 1.282 88 F CB -0.838 38.225 39.000 0.105 0.000 1.010 88 F HN 0.132 nan 8.300 nan 0.000 0.485 89 F N 0.667 120.623 119.950 0.010 0.000 2.095 89 F HA -0.274 4.255 4.527 0.003 0.000 0.298 89 F C 2.704 178.400 175.800 -0.174 0.000 1.104 89 F CA 1.631 59.576 58.000 -0.093 0.000 1.232 89 F CB -1.131 37.766 39.000 -0.172 0.000 0.987 89 F HN -0.045 nan 8.300 nan 0.000 0.475 90 S N 0.051 115.529 115.700 -0.370 0.000 2.370 90 S HA -0.186 4.285 4.470 0.003 0.000 0.226 90 S C 2.316 176.603 174.600 -0.521 0.000 1.033 90 S CA 2.168 60.093 58.200 -0.460 0.000 1.011 90 S CB -1.266 61.796 63.200 -0.229 0.000 0.852 90 S HN 0.472 nan 8.310 nan 0.000 0.457 91 V N 0.901 120.496 119.914 -0.532 0.000 2.270 91 V HA -0.159 3.963 4.120 0.003 0.000 0.245 91 V C 2.379 178.303 176.094 -0.284 0.000 1.043 91 V CA 2.042 64.096 62.300 -0.410 0.000 1.014 91 V CB -1.490 30.102 31.823 -0.386 0.000 0.645 91 V HN 0.631 nan 8.190 nan 0.000 0.447 92 Q N 0.076 119.725 119.800 -0.252 0.000 2.197 92 Q HA -0.211 4.131 4.340 0.003 0.000 0.207 92 Q C 2.343 178.152 176.000 -0.318 0.000 0.984 92 Q CA 2.231 57.887 55.803 -0.246 0.000 0.869 92 Q CB -0.702 27.951 28.738 -0.142 0.000 0.906 92 Q HN 0.728 nan 8.270 nan 0.000 0.426 93 T N 0.723 114.986 114.554 -0.485 0.000 2.770 93 T HA -0.031 4.321 4.350 0.003 0.000 0.258 93 T C 1.669 176.164 174.700 -0.343 0.000 1.039 93 T CA 0.844 62.649 62.100 -0.491 0.000 1.143 93 T CB -0.065 68.334 68.868 -0.780 0.000 0.866 93 T HN 0.270 nan 8.240 nan 0.000 0.428 94 M N 0.258 119.647 119.600 -0.352 0.000 2.319 94 M HA 0.114 4.595 4.480 0.003 0.000 0.265 94 M C 2.062 178.263 176.300 -0.164 0.000 1.068 94 M CA 1.369 56.505 55.300 -0.275 0.000 1.118 94 M CB -0.145 32.274 32.600 -0.301 0.000 1.395 94 M HN 0.298 nan 8.290 nan 0.000 0.435 95 A N -0.127 122.606 122.820 -0.144 0.000 2.081 95 A HA 0.040 4.362 4.320 0.003 0.000 0.214 95 A C 1.296 178.800 177.584 -0.132 0.000 1.158 95 A CA 1.420 53.392 52.037 -0.108 0.000 0.724 95 A CB -0.535 18.418 19.000 -0.078 0.000 0.826 95 A HN 0.825 nan 8.150 nan 0.000 0.463 96 T N -2.838 111.621 114.554 -0.158 0.000 4.576 96 T HA -0.170 4.182 4.350 0.003 0.000 0.316 96 T C 0.732 175.333 174.700 -0.164 0.000 0.916 96 T CA 1.081 63.092 62.100 -0.149 0.000 2.105 96 T CB -2.964 65.838 68.868 -0.110 0.000 1.902 96 T HN 0.487 nan 8.240 nan 0.000 0.973 97 I N 1.133 121.565 120.570 -0.229 0.000 2.202 97 I HA 0.231 4.403 4.170 0.003 0.000 0.242 97 I C 2.376 178.322 176.117 -0.285 0.000 1.091 97 I CA 0.919 62.024 61.300 -0.326 0.000 1.368 97 I CB -0.954 36.703 38.000 -0.571 0.000 1.058 97 I HN 0.909 nan 8.210 nan 0.000 0.410 98 G N 0.516 109.167 108.800 -0.248 0.000 2.359 98 G HA2 -0.291 3.671 3.960 0.003 0.000 0.298 98 G HA3 -0.291 3.671 3.960 0.003 0.000 0.298 98 G C 0.338 175.220 174.900 -0.030 0.000 1.030 98 G CA 0.338 45.370 45.100 -0.112 0.000 1.149 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 Y N -0.326 119.978 120.300 0.005 0.000 2.030 99 Y HA 0.019 4.571 4.550 0.003 0.000 0.274 99 Y C 2.716 178.623 175.900 0.012 0.000 1.153 99 Y CA 1.777 59.881 58.100 0.006 0.000 1.115 99 Y CB 0.089 38.552 38.460 0.004 0.000 0.969 99 Y HN 1.112 nan 8.280 nan 0.000 0.488 100 G N -2.228 106.697 108.800 0.209 0.000 2.273 100 G HA2 -0.167 3.795 3.960 0.003 0.000 0.162 100 G HA3 -0.167 3.795 3.960 0.003 0.000 0.162 100 G C 1.054 176.001 174.900 0.079 0.000 1.006 100 G CA 0.112 45.282 45.100 0.118 0.000 0.704 100 G HN 0.067 nan 8.290 nan 0.000 0.487 101 K N 0.241 120.690 120.400 0.081 0.000 1.980 101 K HA 0.204 4.526 4.320 0.003 0.000 0.208 101 K C 1.400 178.009 176.600 0.015 0.000 1.043 101 K CA 0.679 56.984 56.287 0.029 0.000 0.938 101 K CB -0.569 31.937 32.500 0.011 0.000 0.724 101 K HN 0.484 nan 8.250 nan 0.000 0.438 102 L N 2.299 123.550 121.223 0.047 0.000 2.367 102 L HA 0.306 4.647 4.340 0.003 0.000 0.275 102 L C 0.211 177.072 176.870 -0.015 0.000 1.129 102 L CA -0.051 54.765 54.840 -0.041 0.000 0.839 102 L CB 0.288 42.372 42.059 0.041 0.000 1.133 102 L HN 0.061 nan 8.230 nan 0.000 0.453 103 I N 3.564 124.012 120.570 -0.205 0.000 2.894 103 I HA 0.413 4.585 4.170 0.003 0.000 0.302 103 I C -2.350 173.607 176.117 -0.266 0.000 1.188 103 I CA -2.200 59.049 61.300 -0.085 0.000 1.014 103 I CB 2.896 40.879 38.000 -0.029 0.000 1.242 103 I HN 0.392 nan 8.210 nan 0.000 0.430 104 P HA 0.245 nan 4.420 nan 0.000 0.269 104 P C -0.976 176.292 177.300 -0.052 0.000 1.215 104 P CA 0.236 63.305 63.100 -0.052 0.000 0.780 104 P CB 0.945 32.728 31.700 0.138 0.000 0.898 105 I N 0.873 121.420 120.570 -0.039 0.000 2.500 105 I HA 0.517 4.689 4.170 0.003 0.000 0.286 105 I C 0.439 176.571 176.117 0.024 0.000 1.063 105 I CA -0.203 61.088 61.300 -0.014 0.000 1.062 105 I CB 1.562 39.539 38.000 -0.039 0.000 1.223 105 I HN 0.670 nan 8.210 nan 0.000 0.435 106 G N 6.646 115.465 108.800 0.031 0.000 2.781 106 G HA2 -0.141 3.821 3.960 0.003 0.000 0.683 106 G HA3 -0.141 3.821 3.960 0.003 0.000 0.683 106 G C -2.636 172.300 174.900 0.059 0.000 1.390 106 G CA -0.933 44.191 45.100 0.040 0.000 0.850 106 G HN 0.449 nan 8.290 nan 0.000 0.557 107 P HA -0.060 nan 4.420 nan 0.000 0.215 107 P C 2.405 179.747 177.300 0.071 0.000 1.157 107 P CA 1.621 64.754 63.100 0.054 0.000 0.868 107 P CB 0.006 31.730 31.700 0.039 0.000 0.788 108 L N -0.977 120.287 121.223 0.069 0.000 1.989 108 L HA -0.220 4.122 4.340 0.003 0.000 0.211 108 L C 2.544 179.493 176.870 0.132 0.000 1.071 108 L CA 1.876 56.762 54.840 0.077 0.000 0.749 108 L CB -1.574 40.522 42.059 0.062 0.000 0.890 108 L HN -0.039 nan 8.230 nan 0.000 0.431 109 A N 0.715 123.639 122.820 0.174 0.000 1.873 109 A HA -0.257 4.064 4.320 0.003 0.000 0.218 109 A C 2.099 179.882 177.584 0.333 0.000 1.193 109 A CA 2.304 54.528 52.037 0.311 0.000 0.629 109 A CB -0.787 18.339 19.000 0.210 0.000 0.826 109 A HN 0.525 nan 8.150 nan 0.000 0.447 110 N N -0.657 118.165 118.700 0.203 0.000 2.188 110 N HA -0.105 4.637 4.740 0.003 0.000 0.184 110 N C 1.772 177.375 175.510 0.156 0.000 1.018 110 N CA 1.819 54.975 53.050 0.177 0.000 0.858 110 N CB -0.668 37.886 38.487 0.113 0.000 0.989 110 N HN 0.542 nan 8.380 nan 0.000 0.426 111 T N 2.653 117.281 114.554 0.124 0.000 2.684 111 T HA -0.081 4.271 4.350 0.003 0.000 0.267 111 T C 2.181 176.954 174.700 0.123 0.000 1.036 111 T CA 0.721 62.879 62.100 0.097 0.000 1.148 111 T CB -0.411 68.497 68.868 0.067 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.737 122.047 121.223 0.144 0.000 2.129 112 L HA -0.145 4.197 4.340 0.003 0.000 0.212 112 L C 2.616 179.645 176.870 0.265 0.000 1.087 112 L CA 0.942 55.883 54.840 0.168 0.000 0.757 112 L CB -0.652 41.387 42.059 -0.034 0.000 0.896 112 L HN 0.191 nan 8.230 nan 0.000 0.434 113 V N -0.425 119.655 119.914 0.277 0.000 2.244 113 V HA -0.297 3.825 4.120 0.003 0.000 0.244 113 V C 2.683 178.817 176.094 0.068 0.000 1.042 113 V CA 2.395 64.808 62.300 0.189 0.000 1.006 113 V CB -0.912 31.021 31.823 0.183 0.000 0.641 113 V HN 0.666 nan 8.190 nan 0.000 0.446 114 T N -1.638 112.962 114.554 0.077 0.000 3.051 114 T HA -0.128 4.224 4.350 0.003 0.000 0.269 114 T C 1.731 176.453 174.700 0.037 0.000 1.127 114 T CA 1.510 63.634 62.100 0.040 0.000 1.107 114 T CB -0.206 68.688 68.868 0.043 0.000 0.898 114 T HN 0.261 nan 8.240 nan 0.000 0.517 115 L N 0.440 121.709 121.223 0.076 0.000 2.102 115 L HA 0.307 4.649 4.340 0.003 0.000 0.202 115 L C 2.681 179.592 176.870 0.068 0.000 1.076 115 L CA 1.577 56.483 54.840 0.110 0.000 0.761 115 L CB -0.476 41.703 42.059 0.199 0.000 0.921 115 L HN 0.295 nan 8.230 nan 0.000 0.444 116 E N -0.420 119.742 120.200 -0.064 0.000 2.023 116 E HA -0.291 4.061 4.350 0.003 0.000 0.196 116 E C 2.141 178.586 176.600 -0.259 0.000 1.003 116 E CA 1.496 57.603 56.400 -0.488 0.000 0.809 116 E CB -0.252 28.961 29.700 -0.813 0.000 0.755 116 E HN 0.538 nan 8.360 nan 0.000 0.449 117 A N 1.128 123.845 122.820 -0.172 0.000 1.882 117 A HA -0.296 4.026 4.320 0.003 0.000 0.220 117 A C 2.266 179.801 177.584 -0.082 0.000 1.253 117 A CA 2.218 54.183 52.037 -0.120 0.000 0.664 117 A CB -1.273 17.682 19.000 -0.075 0.000 0.838 117 A HN 0.461 nan 8.150 nan 0.000 0.460 118 L N -0.702 120.495 121.223 -0.044 0.000 2.079 118 L HA -0.189 4.153 4.340 0.003 0.000 0.210 118 L C 2.484 179.344 176.870 -0.016 0.000 1.081 118 L CA 2.459 57.288 54.840 -0.018 0.000 0.752 118 L CB -0.739 41.323 42.059 0.006 0.000 0.896 118 L HN 0.485 nan 8.230 nan 0.000 0.433 119 C N 0.310 119.598 119.300 -0.019 0.000 2.429 119 C HA -0.072 4.390 4.460 0.003 0.000 0.277 119 C C 2.798 177.774 174.990 -0.024 0.000 1.262 119 C CA 0.810 59.830 59.018 0.004 0.000 1.733 119 C CB -1.827 25.930 27.740 0.027 0.000 2.010 119 C HN 0.809 nan 8.230 nan 0.000 0.483 120 G N 0.086 108.842 108.800 -0.074 0.000 2.433 120 G HA2 -0.192 3.770 3.960 0.003 0.000 0.216 120 G HA3 -0.192 3.770 3.960 0.003 0.000 0.216 120 G C 1.521 176.397 174.900 -0.040 0.000 1.186 120 G CA 0.881 45.944 45.100 -0.063 0.000 0.779 120 G HN 0.351 nan 8.290 nan 0.000 0.543 121 M N 0.423 119.998 119.600 -0.042 0.000 2.159 121 M HA 0.090 4.572 4.480 0.003 0.000 0.263 121 M C 2.625 178.917 176.300 -0.013 0.000 1.063 121 M CA 0.812 56.094 55.300 -0.031 0.000 1.110 121 M CB -1.210 31.371 32.600 -0.032 0.000 1.374 121 M HN 0.184 nan 8.290 nan 0.000 0.411 122 L N -0.554 120.667 121.223 -0.003 0.000 2.083 122 L HA -0.134 4.208 4.340 0.003 0.000 0.209 122 L C 2.664 179.545 176.870 0.019 0.000 1.083 122 L CA 1.388 56.234 54.840 0.011 0.000 0.752 122 L CB -1.458 40.613 42.059 0.020 0.000 0.899 122 L HN 0.374 nan 8.230 nan 0.000 0.433 123 G N 0.283 109.093 108.800 0.017 0.000 2.418 123 G HA2 -0.285 3.676 3.960 0.003 0.000 0.217 123 G HA3 -0.285 3.676 3.960 0.003 0.000 0.217 123 G C 1.611 176.519 174.900 0.012 0.000 1.158 123 G CA 0.670 45.784 45.100 0.023 0.000 0.771 123 G HN 0.230 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 4.453 4.340 0.003 0.000 0.208 124 L C 3.081 179.960 176.870 0.014 0.000 1.077 124 L CA 2.135 56.968 54.840 -0.011 0.000 0.747 124 L CB -0.505 41.538 42.059 -0.026 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 4.177 4.320 0.003 0.000 0.217 125 A C 2.240 179.850 177.584 0.044 0.000 1.181 125 A CA 1.982 54.032 52.037 0.022 0.000 0.623 125 A CB -1.031 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 -0.274 119.673 119.914 0.055 0.000 2.358 126 V HA -0.194 3.928 4.120 0.003 0.000 0.246 126 V C 3.041 179.209 176.094 0.124 0.000 1.047 126 V CA 1.783 64.134 62.300 0.085 0.000 1.035 126 V CB -1.198 30.676 31.823 0.085 0.000 0.658 126 V HN 0.615 nan 8.190 nan 0.000 0.452 127 A N 0.206 123.090 122.820 0.106 0.000 1.858 127 A HA -0.152 4.169 4.320 0.003 0.000 0.216 127 A C 2.472 180.174 177.584 0.196 0.000 1.190 127 A CA 2.259 54.386 52.037 0.149 0.000 0.617 127 A CB -1.007 18.032 19.000 0.066 0.000 0.827 127 A HN 0.565 nan 8.150 nan 0.000 0.443 128 A N 0.072 122.968 122.820 0.127 0.000 1.859 128 A HA -0.221 4.101 4.320 0.003 0.000 0.218 128 A C 2.469 180.159 177.584 0.177 0.000 1.209 128 A CA 2.860 54.974 52.037 0.127 0.000 0.639 128 A CB -1.334 17.709 19.000 0.072 0.000 0.835 128 A HN 0.637 nan 8.150 nan 0.000 0.450 129 S N 0.245 116.031 115.700 0.144 0.000 2.365 129 S HA -0.201 4.271 4.470 0.003 0.000 0.225 129 S C 1.859 176.599 174.600 0.234 0.000 1.039 129 S CA 1.689 59.983 58.200 0.158 0.000 1.033 129 S CB -0.764 62.500 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 0.233 0.000 1.956 130 L HA -0.164 4.178 4.340 0.003 0.000 0.216 130 L C 2.474 179.418 176.870 0.123 0.000 1.073 130 L CA 1.186 56.144 54.840 0.198 0.000 0.762 130 L CB -0.854 41.402 42.059 0.328 0.000 0.889 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 I N -0.525 120.193 120.570 0.248 0.000 2.074 131 I HA -0.438 3.734 4.170 0.003 0.000 0.238 131 I C 2.592 178.879 176.117 0.283 0.000 1.037 131 I CA 2.299 63.763 61.300 0.272 0.000 1.301 131 I CB -1.340 36.825 38.000 0.274 0.000 1.016 131 I HN 0.343 nan 8.210 nan 0.000 0.400 132 Y N 1.787 122.179 120.300 0.154 0.000 2.165 132 Y HA -0.233 4.319 4.550 0.003 0.000 0.286 132 Y C 2.643 178.634 175.900 0.152 0.000 1.155 132 Y CA 2.148 60.351 58.100 0.171 0.000 1.164 132 Y CB -0.225 38.306 38.460 0.118 0.000 0.978 132 Y HN 0.150 nan 8.280 nan 0.000 0.513 133 A N 1.539 124.594 122.820 0.392 0.000 1.865 133 A HA -0.246 4.076 4.320 0.003 0.000 0.217 133 A C 2.259 179.836 177.584 -0.012 0.000 1.191 133 A CA 2.204 54.375 52.037 0.223 0.000 0.623 133 A CB -0.706 18.418 19.000 0.206 0.000 0.826 133 A HN 0.666 nan 8.150 nan 0.000 0.444 134 R N -2.395 118.058 120.500 -0.079 0.000 2.115 134 R HA 0.034 4.376 4.340 0.003 0.000 0.226 134 R C 1.952 178.270 176.300 0.029 0.000 1.100 134 R CA 1.314 57.295 56.100 -0.197 0.000 0.980 134 R CB -0.566 29.380 30.300 -0.590 0.000 0.875 134 R HN 0.440 nan 8.270 nan 0.000 0.445 135 F N 3.312 123.269 119.950 0.011 0.000 2.206 135 F HA -0.034 4.495 4.527 0.003 0.000 0.298 135 F C 1.085 176.794 175.800 -0.151 0.000 1.090 135 F CA 1.234 59.268 58.000 0.057 0.000 1.323 135 F CB 0.043 39.063 39.000 0.033 0.000 1.028 135 F HN -0.058 nan 8.300 nan 0.000 0.492 136 T N 0.313 114.696 114.554 -0.286 0.000 4.058 136 T HA 0.341 4.693 4.350 0.003 0.000 0.252 136 T C -0.059 174.440 174.700 -0.334 0.000 1.264 136 T CA -0.496 61.351 62.100 -0.421 0.000 1.094 136 T CB -0.861 67.601 68.868 -0.678 0.000 1.316 136 T HN 0.117 nan 8.240 nan 0.000 0.872 137 R N 2.070 122.357 120.500 -0.356 0.000 2.337 137 R HA 0.506 4.847 4.340 0.003 0.000 0.319 137 R C -2.684 173.330 176.300 -0.477 0.000 0.954 137 R CA -1.696 54.206 56.100 -0.330 0.000 0.840 137 R CB 1.034 31.191 30.300 -0.238 0.000 1.164 137 R HN 0.324 nan 8.270 nan 0.000 0.472 138 P HA 0.252 nan 4.420 nan 0.000 0.278 138 P C -0.809 176.140 177.300 -0.586 0.000 1.266 138 P CA -0.562 61.891 63.100 -1.077 0.000 0.807 138 P CB 0.972 31.885 31.700 -1.312 0.000 1.094 139 T N -2.756 111.508 114.554 -0.484 0.000 2.937 139 T HA 0.678 5.030 4.350 0.003 0.000 0.297 139 T C -0.305 174.414 174.700 0.030 0.000 0.991 139 T CA -0.926 61.070 62.100 -0.174 0.000 0.990 139 T CB 1.053 69.842 68.868 -0.131 0.000 0.991 139 T HN 0.476 nan 8.240 nan 0.000 0.440 140 A N 2.046 124.940 122.820 0.123 0.000 2.566 140 A HA 0.487 4.809 4.320 0.003 0.000 0.245 140 A C 1.450 179.136 177.584 0.171 0.000 1.056 140 A CA 0.108 52.316 52.037 0.285 0.000 0.757 140 A CB -0.420 18.770 19.000 0.317 0.000 0.979 140 A HN 1.380 nan 8.150 nan 0.000 0.508 141 G N 2.214 111.142 108.800 0.212 0.000 3.318 141 G HA2 0.363 4.325 3.960 0.003 0.000 0.230 141 G HA3 0.363 4.325 3.960 0.003 0.000 0.230 141 G C 0.154 175.039 174.900 -0.026 0.000 1.317 141 G CA 0.015 45.165 45.100 0.084 0.000 1.197 141 G HN 0.629 nan 8.290 nan 0.000 0.514 142 V N 0.738 120.612 119.914 -0.067 0.000 2.465 142 V HA 0.418 4.540 4.120 0.003 0.000 0.279 142 V C -0.050 175.902 176.094 -0.236 0.000 1.045 142 V CA -0.895 61.258 62.300 -0.244 0.000 0.938 142 V CB 1.599 33.121 31.823 -0.501 0.000 0.986 142 V HN 0.243 nan 8.190 nan 0.000 0.467 143 L N 5.485 126.517 121.223 -0.319 0.000 2.322 143 L HA 0.676 5.018 4.340 0.003 0.000 0.281 143 L C -0.974 175.776 176.870 -0.199 0.000 1.014 143 L CA 0.114 54.843 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 2.491 122.442 119.950 0.002 0.000 2.420 144 F HA 0.442 4.970 4.527 0.003 0.000 0.342 144 F C 0.792 176.718 175.800 0.210 0.000 1.113 144 F CA -0.535 57.457 58.000 -0.014 0.000 1.059 144 F CB 1.445 40.148 39.000 -0.494 0.000 1.128 144 F HN 0.604 nan 8.300 nan 0.000 0.475 145 S N 0.589 116.454 115.700 0.276 0.000 2.626 145 S HA -0.054 4.418 4.470 0.003 0.000 0.303 145 S C 1.218 176.094 174.600 0.460 0.000 1.256 145 S CA -0.108 58.124 58.200 0.054 0.000 1.069 145 S CB 0.545 63.531 63.200 -0.358 0.000 0.807 145 S HN 0.813 nan 8.310 nan 0.000 0.500 146 S N 2.665 118.741 115.700 0.626 0.000 2.440 146 S HA -0.048 4.424 4.470 0.003 0.000 0.238 146 S C 0.742 175.604 174.600 0.436 0.000 1.010 146 S CA 0.330 58.795 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 -0.125 120.529 120.500 0.257 0.000 2.867 147 R HA 0.640 4.982 4.340 0.003 0.000 0.268 147 R C -0.447 175.690 176.300 -0.270 0.000 1.014 147 R CA -0.651 55.423 56.100 -0.044 0.000 0.946 147 R CB 1.350 31.605 30.300 -0.075 0.000 1.208 147 R HN 0.306 nan 8.270 nan 0.000 0.477 148 M N 0.617 119.893 119.600 -0.540 0.000 2.706 148 M HA 0.624 5.106 4.480 0.003 0.000 0.304 148 M C 0.014 176.026 176.300 -0.480 0.000 1.217 148 M CA -1.242 53.763 55.300 -0.492 0.000 0.922 148 M CB 1.977 34.166 32.600 -0.685 0.000 1.637 148 M HN 0.403 nan 8.290 nan 0.000 0.492 149 V N -0.577 119.058 119.914 -0.465 0.000 2.971 149 V HA 0.666 4.788 4.120 0.003 0.000 0.309 149 V C -1.442 174.364 176.094 -0.480 0.000 1.130 149 V CA -0.772 61.215 62.300 -0.522 0.000 0.964 149 V CB 2.265 33.725 31.823 -0.605 0.000 1.029 149 V HN 0.830 nan 8.190 nan 0.000 0.427 150 I N 4.392 124.635 120.570 -0.545 0.000 2.362 150 I HA 0.789 4.961 4.170 0.003 0.000 0.289 150 I C 0.030 175.987 176.117 -0.267 0.000 0.994 150 I CA -0.051 60.974 61.300 -0.459 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 3.573 119.175 115.700 -0.163 0.000 2.587 151 S HA 0.398 4.870 4.470 0.003 0.000 0.269 151 S C -1.561 173.066 174.600 0.045 0.000 1.154 151 S CA -1.045 57.093 58.200 -0.103 0.000 0.824 151 S CB 1.989 65.013 63.200 -0.295 0.000 1.118 151 S HN 0.417 nan 8.310 nan 0.000 0.462 152 D N 1.263 121.734 120.400 0.119 0.000 2.317 152 D HA 0.551 5.192 4.640 0.003 0.000 0.252 152 D C -0.902 175.537 176.300 0.232 0.000 1.174 152 D CA 0.420 54.506 54.000 0.144 0.000 0.866 152 D CB 0.445 41.310 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 4.805 4.527 0.003 0.000 0.316 153 F C 0.546 176.362 175.800 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 40.496 39.000 0.056 0.000 1.186 153 F HN 0.329 nan 8.300 nan 0.000 0.456 154 E N 3.925 123.677 120.200 -0.746 0.000 2.162 154 E HA -0.205 4.147 4.350 0.003 0.000 0.209 154 E C 0.965 177.478 176.600 -0.145 0.000 1.328 154 E CA 1.399 57.508 56.400 -0.484 0.000 0.712 154 E CB -1.200 28.146 29.700 -0.590 0.000 1.107 154 E HN 1.317 nan 8.360 nan 0.000 0.347 155 G N -0.158 108.592 108.800 -0.083 0.000 2.148 155 G HA2 -0.355 3.606 3.960 0.003 0.000 0.254 155 G HA3 -0.355 3.606 3.960 0.003 0.000 0.254 155 G C 0.046 174.951 174.900 0.008 0.000 0.981 155 G CA 0.690 45.773 45.100 -0.029 0.000 0.670 155 G HN 0.298 nan 8.290 nan 0.000 0.528 156 K N 0.309 120.732 120.400 0.040 0.000 2.535 156 K HA 0.397 4.719 4.320 0.003 0.000 0.250 156 K C -2.934 173.706 176.600 0.068 0.000 0.948 156 K CA -2.105 54.209 56.287 0.045 0.000 0.796 156 K CB 2.933 35.447 32.500 0.024 0.000 1.216 156 K HN -0.101 nan 8.250 nan 0.000 0.432 157 P HA -0.012 nan 4.420 nan 0.000 0.264 157 P C -0.953 176.365 177.300 0.030 0.000 1.183 157 P CA 0.267 63.399 63.100 0.053 0.000 0.763 157 P CB 0.510 32.244 31.700 0.056 0.000 0.807 158 T N 3.245 117.810 114.554 0.018 0.000 2.881 158 T HA 0.383 4.735 4.350 0.003 0.000 0.290 158 T C -0.567 174.084 174.700 -0.082 0.000 1.000 158 T CA -0.562 61.524 62.100 -0.023 0.000 0.978 158 T CB 0.898 69.769 68.868 0.003 0.000 0.997 158 T HN 0.138 nan 8.240 nan 0.000 0.443 159 L N 5.344 126.520 121.223 -0.079 0.000 2.367 159 L HA 0.657 4.998 4.340 0.003 0.000 0.275 159 L C -0.342 176.462 176.870 -0.110 0.000 1.129 159 L CA 0.302 55.046 54.840 -0.159 0.000 0.839 159 L CB -0.059 41.913 42.059 -0.144 0.000 1.133 159 L HN 0.696 nan 8.230 nan 0.000 0.453 160 M N 4.727 124.249 119.600 -0.130 0.000 2.618 160 M HA 0.731 5.213 4.480 0.003 0.000 0.281 160 M C -1.124 175.184 176.300 0.013 0.000 1.267 160 M CA -0.874 54.395 55.300 -0.051 0.000 0.845 160 M CB 2.317 34.916 32.600 -0.001 0.000 1.732 160 M HN 0.592 nan 8.290 nan 0.000 0.461 161 M N 0.460 120.041 119.600 -0.032 0.000 2.843 161 M HA 0.852 5.334 4.480 0.003 0.000 0.273 161 M C -1.398 174.696 176.300 -0.344 0.000 1.286 161 M CA -0.617 54.637 55.300 -0.077 0.000 0.807 161 M CB 2.025 34.618 32.600 -0.012 0.000 1.684 161 M HN 0.746 nan 8.290 nan 0.000 0.458 162 R N 0.074 120.274 120.500 -0.500 0.000 2.668 162 R HA 0.890 5.232 4.340 0.003 0.000 0.272 162 R C -2.001 174.246 176.300 -0.089 0.000 1.019 162 R CA -0.921 54.936 56.100 -0.405 0.000 0.894 162 R CB 1.269 31.208 30.300 -0.601 0.000 1.228 162 R HN 0.767 nan 8.270 nan 0.000 0.460 163 L N 1.501 122.690 121.223 -0.057 0.000 2.325 163 L HA 0.816 5.158 4.340 0.003 0.000 0.278 163 L C -0.286 176.644 176.870 0.099 0.000 1.023 163 L CA -0.950 53.827 54.840 -0.105 0.000 0.811 163 L CB 2.041 43.820 42.059 -0.467 0.000 1.249 163 L HN 0.890 nan 8.230 nan 0.000 0.431 164 A N 1.908 124.582 122.820 -0.242 0.000 2.343 164 A HA 0.516 4.838 4.320 0.003 0.000 0.316 164 A C -0.759 176.662 177.584 -0.273 0.000 1.104 164 A CA -0.632 51.192 52.037 -0.355 0.000 0.768 164 A CB 1.143 19.519 19.000 -1.039 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.296 120.820 118.700 -0.294 0.000 2.475 165 N HA 0.145 4.886 4.740 0.003 0.000 0.267 165 N C 0.258 175.600 175.510 -0.281 0.000 1.169 165 N CA -0.136 52.687 53.050 -0.379 0.000 0.947 165 N CB 0.532 38.582 38.487 -0.728 0.000 1.061 165 N HN 0.606 nan 8.380 nan 0.000 0.466 166 L N 2.288 123.400 121.223 -0.186 0.000 2.592 166 L HA 0.206 4.548 4.340 0.003 0.000 0.227 166 L C 0.636 177.445 176.870 -0.101 0.000 1.127 166 L CA 0.266 55.017 54.840 -0.148 0.000 0.884 166 L CB 0.022 42.016 42.059 -0.108 0.000 1.065 166 L HN 0.411 nan 8.230 nan 0.000 0.457 167 R N -1.269 119.179 120.500 -0.087 0.000 2.888 167 R HA 0.339 4.680 4.340 0.003 0.000 0.266 167 R C 0.615 176.863 176.300 -0.087 0.000 1.020 167 R CA -0.860 55.206 56.100 -0.056 0.000 0.963 167 R CB 1.491 31.799 30.300 0.013 0.000 1.197 167 R HN -0.203 nan 8.270 nan 0.000 0.481 168 I N 0.239 120.765 120.570 -0.073 0.000 2.394 168 I HA -0.086 4.086 4.170 0.003 0.000 0.251 168 I C 0.329 176.393 176.117 -0.088 0.000 1.136 168 I CA 0.991 62.243 61.300 -0.081 0.000 1.425 168 I CB -0.624 37.339 38.000 -0.063 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 -0.061 0.000 2.422 169 E HA 0.153 4.505 4.350 0.003 0.000 0.260 169 E C -0.029 176.459 176.600 -0.185 0.000 1.108 169 E CA 0.113 56.475 56.400 -0.065 0.000 0.943 169 E CB 0.150 29.876 29.700 0.043 0.000 0.961 169 E HN 0.324 nan 8.360 nan 0.000 0.443 170 Q N 1.118 120.800 119.800 -0.197 0.000 2.257 170 Q HA 0.554 4.895 4.340 0.003 0.000 0.262 170 Q C -0.287 175.561 176.000 -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 2.691 123.169 120.570 -0.154 0.000 2.378 171 I HA 0.392 4.564 4.170 0.003 0.000 0.291 171 I C -0.065 176.140 176.117 0.147 0.000 0.992 171 I CA -0.996 60.317 61.300 0.021 0.000 1.154 171 I CB 1.154 39.308 38.000 0.257 0.000 1.315 171 I HN 0.557 nan 8.210 nan 0.000 0.448 172 I N 2.784 123.450 120.570 0.160 0.000 2.437 172 I HA 0.376 4.548 4.170 0.003 0.000 0.298 172 I C 0.476 176.661 176.117 0.113 0.000 0.984 172 I CA -0.497 60.876 61.300 0.121 0.000 1.214 172 I CB 1.493 39.547 38.000 0.090 0.000 1.365 172 I HN 0.852 nan 8.210 nan 0.000 0.469 173 E N 2.605 122.841 120.200 0.060 0.000 2.199 173 E HA -0.268 4.083 4.350 0.003 0.000 0.208 173 E C -0.475 176.153 176.600 0.047 0.000 1.310 173 E CA 0.454 56.876 56.400 0.037 0.000 0.709 173 E CB -1.797 27.918 29.700 0.026 0.000 1.127 173 E HN 0.954 nan 8.360 nan 0.000 0.354 174 A N 1.954 124.822 122.820 0.079 0.000 2.371 174 A HA 0.504 4.825 4.320 0.003 0.000 0.257 174 A C 0.137 177.759 177.584 0.063 0.000 1.089 174 A CA 0.415 52.481 52.037 0.047 0.000 0.794 174 A CB 0.617 19.816 19.000 0.333 0.000 1.029 174 A HN 0.636 nan 8.150 nan 0.000 0.488 175 D N -1.045 119.312 120.400 -0.071 0.000 2.599 175 D HA 0.531 5.173 4.640 0.003 0.000 0.252 175 D C -1.353 174.898 176.300 -0.082 0.000 1.232 175 D CA -0.532 53.520 54.000 0.087 0.000 0.819 175 D CB 1.398 42.215 40.800 0.028 0.000 1.401 175 D HN 0.679 nan 8.370 nan 0.000 0.429 176 V N 0.031 119.887 119.914 -0.096 0.000 2.925 176 V HA 0.500 4.622 4.120 0.003 0.000 0.311 176 V C -1.638 174.321 176.094 -0.224 0.000 1.104 176 V CA -0.446 61.773 62.300 -0.136 0.000 0.954 176 V CB 2.073 33.717 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 5.041 4.556 0.003 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 4.857 126.180 121.223 0.166 0.000 2.301 178 L HA 0.259 4.601 4.340 0.003 0.000 0.278 178 L C -0.957 176.003 176.870 0.150 0.000 1.022 178 L CA -0.628 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 5.871 125.878 119.914 0.154 0.000 2.384 179 V HA 0.354 4.476 4.120 0.003 0.000 0.287 179 V C -0.133 175.961 176.094 0.001 0.000 1.020 179 V CA -0.829 61.531 62.300 0.101 0.000 0.850 179 V CB 1.671 33.562 31.823 0.113 0.000 0.987 179 V HN 0.625 nan 8.190 nan 0.000 0.436 180 L N 7.646 128.841 121.223 -0.046 0.000 2.319 180 L HA 0.572 4.914 4.340 0.003 0.000 0.280 180 L C -0.384 176.297 176.870 -0.316 0.000 1.099 180 L CA 0.562 55.209 54.840 -0.321 0.000 0.828 180 L CB 1.186 43.111 42.059 -0.224 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.638 126.265 119.914 -0.478 0.000 2.409 181 V HA 0.716 4.838 4.120 0.003 0.000 0.291 181 V C -0.073 175.835 176.094 -0.311 0.000 1.020 181 V CA -0.550 61.469 62.300 -0.467 0.000 0.848 181 V CB 1.180 32.574 31.823 -0.715 0.000 0.990 181 V HN 0.996 nan 8.190 nan 0.000 0.430 182 R N 2.287 122.692 120.500 -0.158 0.000 2.764 182 R HA 0.722 5.064 4.340 0.003 0.000 0.270 182 R C -0.998 175.252 176.300 -0.085 0.000 1.014 182 R CA -0.716 55.319 56.100 -0.109 0.000 0.904 182 R CB 1.645 31.883 30.300 -0.104 0.000 1.236 182 R HN 0.421 nan 8.270 nan 0.000 0.466 183 S N 0.528 116.171 115.700 -0.094 0.000 2.565 183 S HA 0.276 4.748 4.470 0.003 0.000 0.274 183 S C -0.654 173.807 174.600 -0.232 0.000 1.309 183 S CA -0.685 57.420 58.200 -0.159 0.000 1.043 183 S CB 0.814 63.949 63.200 -0.108 0.000 0.939 183 S HN 0.502 nan 8.310 nan 0.000 0.504 184 E N 0.932 120.846 120.200 -0.476 0.000 2.433 184 E HA 0.492 4.844 4.350 0.003 0.000 0.273 184 E C -1.189 175.106 176.600 -0.508 0.000 0.950 184 E CA -0.915 55.188 56.400 -0.494 0.000 0.796 184 E CB 1.285 30.645 29.700 -0.565 0.000 1.330 184 E HN 0.269 nan 8.360 nan 0.000 0.455 185 I N 1.463 121.891 120.570 -0.237 0.000 2.406 185 I HA 0.186 4.358 4.170 0.003 0.000 0.290 185 I C 0.463 176.619 176.117 0.065 0.000 0.999 185 I CA -0.462 60.794 61.300 -0.072 0.000 1.124 185 I CB 1.298 39.285 38.000 -0.022 0.000 1.289 185 I HN 0.397 nan 8.210 nan 0.000 0.441 186 S N 4.311 120.148 115.700 0.229 0.000 2.593 186 S HA 0.106 4.577 4.470 0.003 0.000 0.269 186 S C 1.239 175.916 174.600 0.127 0.000 1.334 186 S CA 0.012 58.362 58.200 0.249 0.000 1.015 186 S CB 0.798 64.159 63.200 0.268 0.000 0.912 186 S HN 0.610 nan 8.310 nan 0.000 0.541 187 Q N 1.289 121.149 119.800 0.101 0.000 2.112 187 Q HA -0.190 4.152 4.340 0.003 0.000 0.206 187 Q C 1.511 177.545 176.000 0.057 0.000 0.987 187 Q CA 2.053 57.896 55.803 0.066 0.000 0.858 187 Q CB -0.257 28.513 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 4.329 4.350 0.003 0.000 0.201 188 E C 0.845 177.479 176.600 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 -0.737 108.107 108.800 0.074 0.000 2.198 189 G HA2 -0.312 3.649 3.960 0.003 0.000 0.257 189 G HA3 -0.312 3.649 3.960 0.003 0.000 0.257 189 G C 0.259 175.212 174.900 0.089 0.000 1.042 189 G CA 0.318 45.460 45.100 0.070 0.000 0.791 189 G HN 0.455 nan 8.290 nan 0.000 0.502 190 M N -0.436 119.249 119.600 0.141 0.000 2.162 190 M HA 0.758 5.240 4.480 0.003 0.000 0.356 190 M C 0.639 177.094 176.300 0.259 0.000 1.303 190 M CA -0.109 55.304 55.300 0.187 0.000 1.116 190 M CB 1.341 34.057 32.600 0.193 0.000 1.632 190 M HN 1.340 nan 8.290 nan 0.000 0.469 191 V N 7.708 127.716 119.914 0.157 0.000 2.288 191 V HA 0.717 4.839 4.120 0.003 0.000 0.266 191 V C -0.671 175.472 176.094 0.081 0.000 1.048 191 V CA -0.510 61.818 62.300 0.046 0.000 0.842 191 V CB -0.937 30.884 31.823 -0.003 0.000 1.064 191 V HN 0.986 nan 8.190 nan 0.000 0.472 192 F N 5.193 125.154 119.950 0.017 0.000 2.613 192 F HA 0.787 5.316 4.527 0.003 0.000 0.342 192 F C 0.001 175.818 175.800 0.030 0.000 1.066 192 F CA -1.459 56.552 58.000 0.019 0.000 1.002 192 F CB 0.981 39.993 39.000 0.020 0.000 1.319 192 F HN 0.054 nan 8.300 nan 0.000 0.495 193 R N 2.076 122.723 120.500 0.245 0.000 2.221 193 R HA 0.387 4.728 4.340 0.003 0.000 0.327 193 R C -0.806 175.733 176.300 0.398 0.000 1.033 193 R CA -0.491 55.712 56.100 0.172 0.000 0.887 193 R CB 1.328 31.717 30.300 0.148 0.000 1.057 193 R HN 0.801 nan 8.270 nan 0.000 0.455 194 R N 3.096 123.770 120.500 0.290 0.000 2.562 194 R HA 0.385 4.727 4.340 0.003 0.000 0.298 194 R C -0.811 175.683 176.300 0.322 0.000 0.961 194 R CA -0.501 55.836 56.100 0.396 0.000 0.881 194 R CB 1.062 31.600 30.300 0.397 0.000 1.159 194 R HN 0.399 nan 8.270 nan 0.000 0.450 195 F N 2.750 122.660 119.950 -0.067 0.000 2.411 195 F HA 0.273 4.802 4.527 0.003 0.000 0.350 195 F C 0.089 175.780 175.800 -0.182 0.000 1.114 195 F CA -0.674 57.285 58.000 -0.068 0.000 1.135 195 F CB 1.216 40.185 39.000 -0.052 0.000 1.120 195 F HN 0.487 nan 8.300 nan 0.000 0.495 196 H N 1.487 120.631 119.070 0.122 0.000 2.587 196 H HA 0.217 4.775 4.556 0.003 0.000 0.325 196 H C -0.920 174.457 175.328 0.083 0.000 1.012 196 H CA -0.909 55.197 56.048 0.097 0.000 1.213 196 H CB 0.758 30.553 29.762 0.055 0.000 1.431 196 H HN 0.426 nan 8.280 nan 0.000 0.492 197 D N 3.336 123.852 120.400 0.193 0.000 2.390 197 D HA 0.090 4.732 4.640 0.003 0.000 0.249 197 D C -0.051 176.338 176.300 0.149 0.000 1.144 197 D CA 0.014 54.118 54.000 0.173 0.000 0.880 197 D CB 1.013 41.923 40.800 0.183 0.000 1.182 197 D HN 0.389 nan 8.370 nan 0.000 0.451 198 L N 2.396 123.667 121.223 0.080 0.000 2.272 198 L HA 0.234 4.576 4.340 0.003 0.000 0.289 198 L C 0.556 177.525 176.870 0.166 0.000 1.032 198 L CA -0.750 54.067 54.840 -0.038 0.000 0.810 198 L CB 1.112 42.858 42.059 -0.520 0.000 1.205 198 L HN 0.165 nan 8.230 nan 0.000 0.422 199 T N 4.712 119.457 114.554 0.319 0.000 2.871 199 T HA 0.214 4.565 4.350 0.003 0.000 0.296 199 T C 0.208 175.083 174.700 0.292 0.000 0.998 199 T CA 0.032 62.287 62.100 0.258 0.000 1.162 199 T CB 0.055 69.049 68.868 0.209 0.000 0.947 199 T HN 0.280 nan 8.240 nan 0.000 0.536 200 L N 3.271 124.595 121.223 0.169 0.000 2.322 200 L HA 0.332 4.674 4.340 0.003 0.000 0.279 200 L C 2.200 179.131 176.870 0.101 0.000 1.036 200 L CA -0.865 54.053 54.840 0.130 0.000 0.807 200 L CB 1.343 43.450 42.059 0.080 0.000 1.226 200 L HN 0.811 nan 8.230 nan 0.000 0.433 201 T N -0.414 114.186 114.554 0.077 0.000 2.881 201 T HA -0.155 4.197 4.350 0.003 0.000 0.270 201 T C 0.860 175.622 174.700 0.103 0.000 1.068 201 T CA 0.924 63.068 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 0.150 0.000 2.531 202 R HA 0.433 4.774 4.340 0.003 0.000 0.293 202 R C 0.170 176.683 176.300 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 0.118 nan 8.270 nan 0.000 0.433 203 S N 2.839 118.686 115.700 0.246 0.000 2.506 203 S HA 0.299 4.770 4.470 0.003 0.000 0.219 203 S C 0.309 175.078 174.600 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 63.618 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 4.857 4.340 0.003 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 31.830 30.300 0.019 0.000 1.124 204 R HN 0.265 nan 8.270 nan 0.000 0.463 205 S N 3.981 119.522 115.700 -0.265 0.000 2.746 205 S HA 0.376 4.848 4.470 0.003 0.000 0.273 205 S C -2.126 172.368 174.600 -0.177 0.000 1.172 205 S CA -1.404 56.520 58.200 -0.460 0.000 1.116 205 S CB 1.383 63.943 63.200 -1.066 0.000 1.057 205 S HN 0.283 nan 8.310 nan 0.000 0.483 206 P HA 0.131 nan 4.420 nan 0.000 0.220 206 P C -0.095 177.195 177.300 -0.016 0.000 1.148 206 P CA 0.956 64.029 63.100 -0.045 0.000 0.803 206 P CB 0.108 31.782 31.700 -0.044 0.000 0.782 207 I N -1.283 119.268 120.570 -0.033 0.000 2.623 207 I HA 0.192 4.364 4.170 0.003 0.000 0.275 207 I C -0.650 175.493 176.117 0.043 0.000 1.108 207 I CA -1.020 60.281 61.300 0.002 0.000 1.120 207 I CB 0.762 38.745 38.000 -0.028 0.000 1.249 207 I HN -0.212 nan 8.210 nan 0.000 0.500 208 F N 5.517 125.433 119.950 -0.057 0.000 2.424 208 F HA 0.365 4.894 4.527 0.003 0.000 0.356 208 F C 0.988 176.774 175.800 -0.022 0.000 1.110 208 F CA -0.254 57.732 58.000 -0.022 0.000 1.161 208 F CB 1.039 40.128 39.000 0.148 0.000 1.115 208 F HN 0.437 nan 8.300 nan 0.000 0.507 209 S N 4.186 119.632 115.700 -0.423 0.000 2.648 209 S HA 0.256 4.727 4.470 0.003 0.000 0.270 209 S C 0.654 174.972 174.600 -0.470 0.000 1.082 209 S CA -0.012 57.923 58.200 -0.443 0.000 1.116 209 S CB 0.234 63.313 63.200 -0.201 0.000 1.040 209 S HN 0.577 nan 8.310 nan 0.000 0.572 210 L N -0.027 120.980 121.223 -0.361 0.000 3.383 210 L HA 0.565 4.907 4.340 0.003 0.000 0.169 210 L C 0.494 177.337 176.870 -0.044 0.000 1.161 210 L CA -0.022 54.725 54.840 -0.156 0.000 0.847 210 L CB -0.137 41.992 42.059 0.117 0.000 1.514 210 L HN 0.224 nan 8.230 nan 0.000 0.582 211 S N -1.128 114.740 115.700 0.280 0.000 2.549 211 S HA 0.587 5.059 4.470 0.003 0.000 0.280 211 S C -2.486 172.478 174.600 0.607 0.000 1.109 211 S CA -0.373 58.070 58.200 0.404 0.000 0.905 211 S CB 1.931 65.263 63.200 0.219 0.000 1.081 211 S HN 0.227 nan 8.310 nan 0.000 0.477 212 W N 3.494 124.964 121.300 0.284 0.000 2.830 212 W HA 0.530 5.192 4.660 0.003 0.000 0.335 212 W C -1.440 175.065 176.519 -0.023 0.000 1.043 212 W CA -0.754 56.646 57.345 0.093 0.000 1.239 212 W CB 1.154 30.539 29.460 -0.125 0.000 1.378 212 W HN 0.533 nan 8.180 nan 0.000 0.456 213 T N 5.755 120.514 114.554 0.342 0.000 2.753 213 T HA 0.392 4.743 4.350 0.003 0.000 0.297 213 T C -0.140 174.529 174.700 -0.052 0.000 0.981 213 T CA -0.301 61.799 62.100 -0.000 0.000 0.956 213 T CB 0.601 69.461 68.868 -0.013 0.000 0.936 213 T HN 0.171 nan 8.240 nan 0.000 0.463 214 V N 5.275 125.008 119.914 -0.301 0.000 2.607 214 V HA 0.534 4.656 4.120 0.003 0.000 0.289 214 V C 0.128 176.136 176.094 -0.143 0.000 1.053 214 V CA -0.610 61.504 62.300 -0.309 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 3.607 123.160 119.600 -0.077 0.000 2.386 215 M HA 0.425 4.907 4.480 0.003 0.000 0.293 215 M C -1.161 175.158 176.300 0.031 0.000 1.120 215 M CA -0.527 54.735 55.300 -0.064 0.000 0.909 215 M CB 2.297 34.795 32.600 -0.169 0.000 1.661 215 M HN 0.818 nan 8.290 nan 0.000 0.452 216 H N 3.830 122.867 119.070 -0.056 0.000 2.725 216 H HA 0.468 5.026 4.556 0.003 0.000 0.283 216 H C -2.657 172.668 175.328 -0.005 0.000 1.110 216 H CA -1.717 54.323 56.048 -0.012 0.000 1.289 216 H CB 1.075 30.838 29.762 0.002 0.000 1.400 216 H HN 0.219 nan 8.280 nan 0.000 0.493 217 P HA -0.062 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 0.538 63.478 63.100 -0.267 0.000 0.763 217 P CB 1.157 32.767 31.700 -0.150 0.000 0.806 218 I N 3.238 123.674 120.570 -0.223 0.000 2.328 218 I HA 0.267 4.439 4.170 0.003 0.000 0.287 218 I C 0.579 176.700 176.117 0.007 0.000 1.012 218 I CA -0.317 60.929 61.300 -0.090 0.000 1.195 218 I CB 1.221 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 3.439 123.793 120.400 -0.076 0.000 2.867 219 D HA 0.145 4.787 4.640 0.003 0.000 0.308 219 D C 0.865 176.741 176.300 -0.707 0.000 1.202 219 D CA -0.546 53.260 54.000 -0.324 0.000 1.035 219 D CB 0.278 40.764 40.800 -0.523 0.000 1.427 219 D HN 0.507 nan 8.370 nan 0.000 0.570 220 H N -1.329 117.220 119.070 -0.867 0.000 2.541 220 H HA -0.037 4.520 4.556 0.003 0.000 0.289 220 H C 0.539 175.650 175.328 -0.363 0.000 1.054 220 H CA 1.188 56.633 56.048 -1.005 0.000 1.250 220 H CB -0.452 28.908 29.762 -0.671 0.000 1.369 220 H HN 0.505 nan 8.280 nan 0.000 0.578 221 H N 0.245 119.222 119.070 -0.155 0.000 2.595 221 H HA 0.129 4.687 4.556 0.003 0.000 0.265 221 H C 0.782 176.151 175.328 0.068 0.000 0.953 221 H CA -0.089 55.961 56.048 0.003 0.000 1.197 221 H CB 0.682 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 1.757 117.568 115.700 0.184 0.000 2.510 222 S HA 0.026 4.498 4.470 0.003 0.000 0.279 222 S C -1.688 173.063 174.600 0.251 0.000 1.284 222 S CA -1.457 56.928 58.200 0.308 0.000 1.059 222 S CB 0.721 64.143 63.200 0.369 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 0.591 177.918 177.300 0.045 0.000 1.158 223 P CA 0.781 63.863 63.100 -0.031 0.000 0.763 223 P CB -0.224 31.246 31.700 -0.384 0.000 0.805 224 I N -6.896 113.782 120.570 0.180 0.000 3.877 224 I HA 0.265 4.437 4.170 0.003 0.000 0.332 224 I C 0.027 176.287 176.117 0.238 0.000 1.525 224 I CA -1.010 60.412 61.300 0.202 0.000 1.146 224 I CB -0.579 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 4.926 4.550 0.003 0.000 0.332 225 Y C 1.503 177.458 175.900 0.091 0.000 1.201 225 Y CA 0.662 58.821 58.100 0.097 0.000 1.465 225 Y CB 0.588 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 4.415 112.818 108.800 -0.662 0.000 2.395 226 G HA2 -0.319 3.643 3.960 0.003 0.000 0.300 226 G HA3 -0.319 3.643 3.960 0.003 0.000 0.300 226 G C -0.298 174.510 174.900 -0.152 0.000 0.998 226 G CA 0.604 45.413 45.100 -0.485 0.000 1.046 226 G HN 0.763 nan 8.290 nan 0.000 0.513 227 E N 0.040 120.230 120.200 -0.017 0.000 2.187 227 E HA 0.662 5.014 4.350 0.003 0.000 0.268 227 E C 0.937 177.583 176.600 0.077 0.000 0.896 227 E CA -0.028 56.408 56.400 0.060 0.000 0.766 227 E CB 1.113 30.904 29.700 0.152 0.000 1.142 227 E HN 0.371 nan 8.360 nan 0.000 0.408 228 T N 0.572 115.089 114.554 -0.062 0.000 2.867 228 T HA 0.177 4.529 4.350 0.003 0.000 0.286 228 T C 0.922 175.462 174.700 -0.266 0.000 1.022 228 T CA -0.425 61.490 62.100 -0.309 0.000 0.933 228 T CB 0.542 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 0.481 120.536 120.400 -0.575 0.000 2.084 229 D HA -0.098 4.543 4.640 0.003 0.000 0.196 229 D C 2.592 178.846 176.300 -0.076 0.000 0.985 229 D CA 2.036 55.892 54.000 -0.240 0.000 0.826 229 D CB -0.752 39.796 40.800 -0.421 0.000 0.978 229 D HN 0.815 nan 8.370 nan 0.000 0.456 230 E N -0.000 120.118 120.200 -0.136 0.000 2.065 230 E HA -0.274 4.078 4.350 0.003 0.000 0.201 230 E C 2.084 178.664 176.600 -0.033 0.000 1.016 230 E CA 2.938 59.292 56.400 -0.077 0.000 0.818 230 E CB -1.987 27.658 29.700 -0.092 0.000 0.749 230 E HN 0.633 nan 8.360 nan 0.000 0.453 231 T N -0.793 113.744 114.554 -0.028 0.000 2.833 231 T HA -0.025 4.327 4.350 0.003 0.000 0.269 231 T C 2.174 176.897 174.700 0.039 0.000 1.054 231 T CA 1.329 63.431 62.100 0.003 0.000 1.135 231 T CB -0.270 68.602 68.868 0.006 0.000 0.869 231 T HN 0.355 nan 8.240 nan 0.000 0.466 232 L N 0.265 121.538 121.223 0.084 0.000 2.023 232 L HA 0.024 4.366 4.340 0.003 0.000 0.205 232 L C 3.322 180.229 176.870 0.062 0.000 1.073 232 L CA 1.280 56.193 54.840 0.122 0.000 0.745 232 L CB -0.411 41.800 42.059 0.255 0.000 0.900 232 L HN 0.175 nan 8.230 nan 0.000 0.435 233 R N -0.002 120.522 120.500 0.041 0.000 2.117 233 R HA -0.197 4.144 4.340 0.003 0.000 0.243 233 R C 1.950 178.241 176.300 -0.015 0.000 1.143 233 R CA 1.603 57.694 56.100 -0.015 0.000 0.968 233 R CB -0.594 29.694 30.300 -0.021 0.000 0.863 233 R HN 0.408 nan 8.270 nan 0.000 0.444 234 N N 0.300 119.002 118.700 0.003 0.000 2.309 234 N HA -0.087 4.655 4.740 0.003 0.000 0.182 234 N C 1.240 176.763 175.510 0.022 0.000 1.018 234 N CA 1.518 54.573 53.050 0.009 0.000 0.876 234 N CB -0.019 38.468 38.487 0.000 0.000 0.972 234 N HN 0.218 nan 8.380 nan 0.000 0.434 235 S N -0.634 115.079 115.700 0.022 0.000 2.597 235 S HA 0.032 4.504 4.470 0.003 0.000 0.224 235 S C 0.243 174.886 174.600 0.072 0.000 0.955 235 S CA -0.369 57.841 58.200 0.017 0.000 0.933 235 S CB -0.333 62.859 63.200 -0.012 0.000 0.788 235 S HN 0.337 nan 8.310 nan 0.000 0.488 236 H N 2.761 121.808 119.070 -0.038 0.000 2.527 236 H HA -0.168 4.389 4.556 0.003 0.000 0.321 236 H C -0.475 174.808 175.328 -0.075 0.000 1.092 236 H CA 0.726 56.750 56.048 -0.041 0.000 1.118 236 H CB -1.685 28.052 29.762 -0.041 0.000 1.536 236 H HN 0.691 nan 8.280 nan 0.000 0.407 237 S N 0.943 116.646 115.700 0.005 0.000 2.480 237 S HA 0.658 5.129 4.470 0.003 0.000 0.286 237 S C 0.180 174.673 174.600 -0.178 0.000 1.180 237 S CA -0.838 57.294 58.200 -0.113 0.000 1.075 237 S CB 2.720 65.818 63.200 -0.169 0.000 0.996 237 S HN 0.472 nan 8.310 nan 0.000 0.487 238 E N 0.872 120.892 120.200 -0.300 0.000 2.316 238 E HA 0.617 4.969 4.350 0.003 0.000 0.258 238 E C -1.500 174.761 176.600 -0.566 0.000 0.952 238 E CA -0.875 55.385 56.400 -0.233 0.000 0.818 238 E CB 1.165 30.810 29.700 -0.091 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 0.008 0.000 2.507 239 F HA 0.341 4.869 4.527 0.003 0.000 0.328 239 F C -0.810 175.001 175.800 0.018 0.000 1.136 239 F CA -0.919 57.099 58.000 0.031 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 4.698 125.985 121.223 0.106 0.000 2.296 240 L HA 0.772 5.114 4.340 0.003 0.000 0.286 240 L C -1.079 175.853 176.870 0.104 0.000 1.023 240 L CA -0.800 54.057 54.840 0.027 0.000 0.812 240 L CB 1.581 43.616 42.059 -0.041 0.000 1.223 240 L HN 0.364 nan 8.230 nan 0.000 0.421 241 V N 6.129 126.090 119.914 0.078 0.000 2.384 241 V HA 0.453 4.574 4.120 0.003 0.000 0.287 241 V C -0.538 175.679 176.094 0.205 0.000 1.020 241 V CA -0.651 61.758 62.300 0.182 0.000 0.850 241 V CB 1.469 33.469 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 5.032 4.340 0.003 0.000 0.284 242 L C -1.065 176.017 176.870 0.354 0.000 1.013 242 L CA -0.211 54.801 54.840 0.287 0.000 0.819 242 L CB 1.205 43.378 42.059 0.190 0.000 1.227 242 L HN 0.546 nan 8.230 nan 0.000 0.417 243 F N 4.714 124.832 119.950 0.280 0.000 2.480 243 F HA 0.832 5.360 4.527 0.003 0.000 0.329 243 F C -0.272 175.671 175.800 0.238 0.000 1.091 243 F CA 0.267 58.385 58.000 0.197 0.000 0.972 243 F CB 1.810 40.885 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 0.868 5.219 4.350 0.003 0.000 0.311 244 T C -0.774 173.512 174.700 -0.689 0.000 1.307 244 T CA -0.316 61.478 62.100 -0.511 0.000 1.019 244 T CB 1.291 70.119 68.868 -0.068 0.000 1.264 244 T HN 1.406 nan 8.240 nan 0.000 0.497 245 G N 0.261 108.949 108.800 -0.186 0.000 2.368 245 G HA2 0.467 4.429 3.960 0.003 0.000 0.293 245 G HA3 0.467 4.429 3.960 0.003 0.000 0.293 245 G C -2.062 172.955 174.900 0.195 0.000 1.467 245 G CA -0.914 44.192 45.100 0.010 0.000 0.804 245 G HN 1.185 nan 8.290 nan 0.000 0.535 246 H N 0.314 119.461 119.070 0.128 0.000 2.640 246 H HA 0.510 5.068 4.556 0.003 0.000 0.297 246 H C -0.312 175.125 175.328 0.183 0.000 1.073 246 H CA -0.514 55.628 56.048 0.157 0.000 1.305 246 H CB 0.533 30.359 29.762 0.107 0.000 1.404 246 H HN 0.451 nan 8.280 nan 0.000 0.459 247 H N 4.679 123.686 119.070 -0.105 0.000 2.668 247 H HA 0.037 4.594 4.556 0.003 0.000 0.303 247 H C 0.700 175.980 175.328 -0.081 0.000 1.074 247 H CA 0.298 56.350 56.048 0.008 0.000 1.406 247 H CB 0.732 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 0.136 0.000 2.085 248 E HA -0.193 4.158 4.350 0.003 0.000 0.194 248 E C 2.035 178.672 176.600 0.061 0.000 0.994 248 E CA 1.218 57.694 56.400 0.127 0.000 0.801 248 E CB 0.197 29.931 29.700 0.057 0.000 0.743 248 E HN 0.773 nan 8.360 nan 0.000 0.453 249 A N 0.819 123.684 122.820 0.075 0.000 1.896 249 A HA -0.223 4.098 4.320 0.003 0.000 0.220 249 A C 1.822 179.098 177.584 -0.513 0.000 1.206 249 A CA 1.808 53.588 52.037 -0.427 0.000 0.647 249 A CB -0.887 17.465 19.000 -1.080 0.000 0.828 249 A HN 0.302 nan 8.150 nan 0.000 0.455 250 F N -1.700 118.223 119.950 -0.044 0.000 2.749 250 F HA 0.478 5.007 4.527 0.003 0.000 0.300 250 F C 1.498 177.278 175.800 -0.035 0.000 1.103 250 F CA 0.422 58.376 58.000 -0.076 0.000 1.342 250 F CB 0.074 38.989 39.000 -0.142 0.000 1.098 250 F HN 0.342 nan 8.300 nan 0.000 0.586 251 A N 1.195 124.064 122.820 0.082 0.000 2.745 251 A HA -0.256 4.066 4.320 0.003 0.000 0.296 251 A C 0.228 177.832 177.584 0.033 0.000 1.500 251 A CA 1.321 53.437 52.037 0.131 0.000 0.766 251 A CB -2.067 17.042 19.000 0.182 0.000 1.030 251 A HN 0.596 nan 8.150 nan 0.000 0.489 252 Q N -0.596 119.039 119.800 -0.275 0.000 2.522 252 Q HA 0.371 4.712 4.340 0.003 0.000 0.285 252 Q C -0.851 175.033 176.000 -0.195 0.000 0.982 252 Q CA -0.850 54.889 55.803 -0.108 0.000 0.805 252 Q CB 0.938 29.706 28.738 0.049 0.000 1.457 252 Q HN 0.615 nan 8.270 nan 0.000 0.394 253 N N 0.490 119.197 118.700 0.011 0.000 2.525 253 N HA 0.363 5.105 4.740 0.003 0.000 0.271 253 N C -0.674 174.913 175.510 0.129 0.000 1.194 253 N CA 0.262 53.368 53.050 0.094 0.000 0.964 253 N CB 1.297 39.876 38.487 0.153 0.000 1.126 253 N HN 0.384 nan 8.380 nan 0.000 0.452 254 V N -0.671 119.364 119.914 0.201 0.000 2.962 254 V HA 0.621 4.742 4.120 0.003 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 0.227 0.000 0.971 254 V CB 2.111 34.127 31.823 0.322 0.000 1.028 254 V HN 0.844 nan 8.190 nan 0.000 0.430 255 H N 1.237 120.440 119.070 0.222 0.000 2.960 255 H HA 0.940 5.497 4.556 0.003 0.000 0.338 255 H C -1.029 174.506 175.328 0.345 0.000 1.261 255 H CA -0.707 55.510 56.048 0.281 0.000 1.136 255 H CB 2.027 31.887 29.762 0.163 0.000 1.875 255 H HN 1.381 nan 8.280 nan 0.000 0.550 256 A N 1.728 124.854 122.820 0.512 0.000 2.540 256 A HA 0.579 4.901 4.320 0.003 0.000 0.297 256 A C -0.961 176.945 177.584 0.536 0.000 1.056 256 A CA -0.964 51.347 52.037 0.456 0.000 0.700 256 A CB 1.814 21.136 19.000 0.536 0.000 1.280 256 A HN 0.902 nan 8.150 nan 0.000 0.398 257 R N 1.153 121.821 120.500 0.280 0.000 2.854 257 R HA 0.903 5.245 4.340 0.003 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 0.073 0.000 0.961 257 R CB 1.643 31.996 30.300 0.089 0.000 1.182 257 R HN 0.811 nan 8.270 nan 0.000 0.479 258 H N -0.291 118.397 119.070 -0.638 0.000 3.037 258 H HA 0.717 5.275 4.556 0.003 0.000 0.355 258 H C -1.882 173.122 175.328 -0.540 0.000 1.263 258 H CA -0.202 55.341 56.048 -0.842 0.000 1.129 258 H CB 2.473 31.253 29.762 -1.638 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.440 124.668 122.820 -0.987 0.000 2.475 259 A HA 0.649 4.971 4.320 0.003 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 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 0.686 120.959 120.300 -0.046 0.000 2.499 260 Y HA 0.553 5.105 4.550 0.003 0.000 0.347 260 Y C 0.869 176.824 175.900 0.092 0.000 0.987 260 Y CA -0.498 57.621 58.100 0.033 0.000 1.044 260 Y CB 2.528 41.049 38.460 0.102 0.000 1.245 260 Y HN 0.798 nan 8.280 nan 0.000 0.461 261 S N -0.602 115.237 115.700 0.231 0.000 2.687 261 S HA 0.204 4.676 4.470 0.003 0.000 0.283 261 S C 1.106 175.823 174.600 0.195 0.000 1.170 261 S CA -0.607 57.686 58.200 0.156 0.000 1.008 261 S CB 0.868 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 0.257 119.655 119.300 0.164 0.000 2.385 262 C HA -0.158 4.304 4.460 0.003 0.000 0.275 262 C C 2.013 177.091 174.990 0.146 0.000 1.199 262 C CA 1.154 60.291 59.018 0.199 0.000 1.782 262 C CB -1.658 26.161 27.740 0.132 0.000 2.068 262 C HN 0.953 nan 8.230 nan 0.000 0.471 263 D N 1.257 121.713 120.400 0.094 0.000 2.349 263 D HA -0.088 4.554 4.640 0.003 0.000 0.224 263 D C 1.171 177.505 176.300 0.057 0.000 1.029 263 D CA 0.605 54.652 54.000 0.078 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 0.650 120.880 120.200 0.051 0.000 2.465 264 E HA 0.200 4.552 4.350 0.003 0.000 0.195 264 E C 0.476 176.998 176.600 -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 2.223 122.699 120.570 -0.157 0.000 2.301 265 I HA 0.193 4.365 4.170 0.003 0.000 0.292 265 I C 0.166 176.108 176.117 -0.291 0.000 1.046 265 I CA -0.462 60.619 61.300 -0.365 0.000 1.282 265 I CB 0.848 38.542 38.000 -0.510 0.000 1.409 265 I HN -0.084 nan 8.210 nan 0.000 0.484 266 I N 6.463 126.835 120.570 -0.331 0.000 2.269 266 I HA 0.112 4.284 4.170 0.003 0.000 0.293 266 I C -0.538 175.443 176.117 -0.228 0.000 1.106 266 I CA -0.400 60.778 61.300 -0.203 0.000 1.248 266 I CB 0.131 37.987 38.000 -0.240 0.000 1.444 266 I HN 0.490 nan 8.210 nan 0.000 0.497 267 W N 5.708 126.900 121.300 -0.180 0.000 2.264 267 W HA 0.329 4.991 4.660 0.003 0.000 0.331 267 W C 1.526 177.926 176.519 -0.197 0.000 1.364 267 W CA 0.945 58.186 57.345 -0.174 0.000 1.253 267 W CB 0.093 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 1.630 110.408 108.800 -0.037 0.000 2.234 268 G HA2 -0.247 3.715 3.960 0.003 0.000 0.260 268 G HA3 -0.247 3.715 3.960 0.003 0.000 0.260 268 G C 0.703 175.377 174.900 -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 -0.681 107.900 108.800 -0.364 0.000 2.664 269 G HA2 0.500 4.462 3.960 0.003 0.000 0.242 269 G HA3 0.500 4.462 3.960 0.003 0.000 0.242 269 G C -0.513 173.994 174.900 -0.656 0.000 1.225 269 G CA 0.163 45.013 45.100 -0.418 0.000 0.849 269 G HN 0.695 nan 8.290 nan 0.000 0.581 270 H N -1.000 117.957 119.070 -0.188 0.000 2.782 270 H HA 0.290 4.847 4.556 0.003 0.000 0.347 270 H C -0.790 174.439 175.328 -0.166 0.000 1.038 270 H CA -0.618 55.350 56.048 -0.133 0.000 1.255 270 H CB 1.513 31.266 29.762 -0.016 0.000 1.623 270 H HN 0.396 nan 8.280 nan 0.000 0.525 271 F N 2.071 122.049 119.950 0.047 0.000 2.578 271 F HA 0.028 4.557 4.527 0.003 0.000 0.376 271 F C 0.810 176.623 175.800 0.022 0.000 1.085 271 F CA -0.041 57.945 58.000 -0.023 0.000 1.260 271 F CB 0.376 39.322 39.000 -0.091 0.000 1.095 271 F HN 0.237 nan 8.300 nan 0.000 0.573 272 V N 2.452 122.480 119.914 0.189 0.000 3.503 272 V HA -0.089 4.033 4.120 0.003 0.000 0.300 272 V C 0.072 176.238 176.094 0.121 0.000 1.099 272 V CA -0.035 62.341 62.300 0.128 0.000 1.117 272 V CB 0.989 32.867 31.823 0.092 0.000 1.122 272 V HN 0.621 nan 8.190 nan 0.000 0.476 273 D N -0.124 120.331 120.400 0.092 0.000 2.175 273 D HA 0.334 4.976 4.640 0.003 0.000 0.248 273 D C 0.378 176.692 176.300 0.023 0.000 1.047 273 D CA -0.229 53.822 54.000 0.085 0.000 0.883 273 D CB 1.838 42.708 40.800 0.118 0.000 1.180 273 D HN 0.260 nan 8.370 nan 0.000 0.438 274 V N 0.619 120.468 119.914 -0.109 0.000 3.578 274 V HA 0.453 4.575 4.120 0.003 0.000 0.290 274 V C 0.102 175.972 176.094 -0.375 0.000 1.376 274 V CA -0.256 61.895 62.300 -0.248 0.000 1.083 274 V CB -1.126 30.500 31.823 -0.328 0.000 0.911 274 V HN 0.262 nan 8.190 nan 0.000 0.433 275 F N 0.696 120.671 119.950 0.042 0.000 2.444 275 F HA 0.758 5.287 4.527 0.003 0.000 0.342 275 F C 0.555 176.369 175.800 0.024 0.000 1.121 275 F CA -0.387 57.630 58.000 0.027 0.000 0.997 275 F CB 2.170 41.187 39.000 0.027 0.000 1.130 275 F HN -0.104 nan 8.300 nan 0.000 0.454 276 T N 0.889 115.563 114.554 0.199 0.000 2.901 276 T HA 0.503 4.854 4.350 0.003 0.000 0.293 276 T C -0.777 173.977 174.700 0.090 0.000 1.084 276 T CA -0.823 61.343 62.100 0.109 0.000 1.008 276 T CB 1.943 70.851 68.868 0.067 0.000 1.170 276 T HN 0.382 nan 8.240 nan 0.000 0.509 277 T N 2.250 116.839 114.554 0.059 0.000 2.792 277 T HA 0.568 4.920 4.350 0.003 0.000 0.280 277 T C 0.247 174.966 174.700 0.031 0.000 0.990 277 T CA -0.646 61.479 62.100 0.042 0.000 0.960 277 T CB 0.581 69.468 68.868 0.031 0.000 0.939 277 T HN 0.304 nan 8.240 nan 0.000 0.439 278 L N 4.313 125.551 121.223 0.026 0.000 2.475 278 L HA 0.236 4.578 4.340 0.003 0.000 0.250 278 L C -0.671 176.208 176.870 0.015 0.000 1.224 278 L CA -1.920 52.931 54.840 0.019 0.000 0.821 278 L CB 0.334 42.403 42.059 0.015 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 0.835 178.139 177.300 0.007 0.000 1.150 279 P CA 1.208 64.314 63.100 0.009 0.000 0.837 279 P CB 0.104 31.808 31.700 0.007 0.000 0.786 280 D N -0.350 120.054 120.400 0.007 0.000 2.263 280 D HA -0.079 4.563 4.640 0.003 0.000 0.208 280 D C 1.481 177.784 176.300 0.005 0.000 0.971 280 D CA 1.570 55.573 54.000 0.005 0.000 0.867 280 D CB -0.761 40.042 40.800 0.004 0.000 0.929 280 D HN 0.243 nan 8.370 nan 0.000 0.492 281 G N 0.295 109.100 108.800 0.007 0.000 2.141 281 G HA2 -0.286 3.676 3.960 0.003 0.000 0.242 281 G HA3 -0.286 3.676 3.960 0.003 0.000 0.242 281 G C 0.065 174.969 174.900 0.006 0.000 0.982 281 G CA 0.183 45.287 45.100 0.006 0.000 0.662 281 G HN 0.588 nan 8.290 nan 0.000 0.527 282 R N 0.385 120.890 120.500 0.008 0.000 2.312 282 R HA 0.730 5.072 4.340 0.003 0.000 0.311 282 R C 0.357 176.668 176.300 0.019 0.000 1.004 282 R CA -1.005 55.100 56.100 0.009 0.000 0.902 282 R CB 1.486 31.790 30.300 0.006 0.000 1.073 282 R HN 0.106 nan 8.270 nan 0.000 0.457 283 R N 1.150 121.663 120.500 0.021 0.000 2.738 283 R HA 0.434 4.776 4.340 0.003 0.000 0.268 283 R C -0.245 176.091 176.300 0.060 0.000 1.062 283 R CA 0.089 56.215 56.100 0.043 0.000 1.158 283 R CB 1.202 31.519 30.300 0.028 0.000 1.046 283 R HN 0.848 nan 8.270 nan 0.000 0.493 284 A N 1.618 124.501 122.820 0.105 0.000 2.599 284 A HA 0.645 4.967 4.320 0.003 0.000 0.290 284 A C -1.164 176.491 177.584 0.117 0.000 1.101 284 A CA -0.724 51.364 52.037 0.085 0.000 0.674 284 A CB 1.446 20.474 19.000 0.046 0.000 1.277 284 A HN 0.571 nan 8.150 nan 0.000 0.419 285 I N 1.297 121.885 120.570 0.029 0.000 2.447 285 I HA 0.308 4.480 4.170 0.003 0.000 0.287 285 I C -1.282 174.776 176.117 -0.098 0.000 1.023 285 I CA -0.361 60.889 61.300 -0.084 0.000 1.083 285 I CB 2.016 39.951 38.000 -0.109 0.000 1.245 285 I HN 0.613 nan 8.210 nan 0.000 0.434 286 D N 7.373 127.704 120.400 -0.115 0.000 2.467 286 D HA 0.275 4.917 4.640 0.003 0.000 0.220 286 D C 0.491 176.743 176.300 -0.080 0.000 1.103 286 D CA -0.241 53.715 54.000 -0.073 0.000 0.886 286 D CB 1.045 41.823 40.800 -0.037 0.000 1.025 286 D HN 0.444 nan 8.370 nan 0.000 0.514 287 L N 2.671 123.844 121.223 -0.083 0.000 2.675 287 L HA 0.210 4.552 4.340 0.003 0.000 0.239 287 L C 2.061 178.944 176.870 0.022 0.000 1.151 287 L CA 0.077 54.871 54.840 -0.077 0.000 0.905 287 L CB 0.142 42.098 42.059 -0.172 0.000 1.057 287 L HN 0.425 nan 8.230 nan 0.000 0.435 288 G N 0.162 108.981 108.800 0.033 0.000 2.426 288 G HA2 -0.125 3.837 3.960 0.003 0.000 0.214 288 G HA3 -0.125 3.837 3.960 0.003 0.000 0.214 288 G C 1.603 176.562 174.900 0.099 0.000 1.156 288 G CA -0.055 45.087 45.100 0.071 0.000 0.802 288 G HN 0.305 nan 8.290 nan 0.000 0.534 289 K N -0.189 120.254 120.400 0.072 0.000 2.365 289 K HA 0.058 4.380 4.320 0.003 0.000 0.199 289 K C 1.925 178.581 176.600 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 32.318 32.500 0.042 0.000 0.759 289 K HN 0.263 nan 8.250 nan 0.000 0.469 290 F N 2.017 121.915 119.950 -0.087 0.000 2.115 290 F HA -0.283 4.246 4.527 0.003 0.000 0.300 290 F C 1.899 177.591 175.800 -0.180 0.000 1.092 290 F CA 1.750 59.628 58.000 -0.202 0.000 1.245 290 F CB -0.038 38.757 39.000 -0.342 0.000 0.995 290 F HN 0.191 nan 8.300 nan 0.000 0.481 291 H N -0.458 118.656 119.070 0.073 0.000 2.551 291 H HA 0.223 4.781 4.556 0.003 0.000 0.271 291 H C 0.028 175.396 175.328 0.066 0.000 0.984 291 H CA 0.042 56.112 56.048 0.038 0.000 1.164 291 H CB -0.217 29.611 29.762 0.111 0.000 1.437 291 H HN 0.351 nan 8.280 nan 0.000 0.550 292 E N 1.329 121.620 120.200 0.152 0.000 2.229 292 E HA 0.320 4.672 4.350 0.003 0.000 0.283 292 E C -0.272 176.372 176.600 0.073 0.000 1.030 292 E CA -0.272 56.192 56.400 0.107 0.000 0.836 292 E CB 1.488 31.243 29.700 0.091 0.000 1.068 292 E HN 0.196 nan 8.360 nan 0.000 0.401 293 I N 2.859 123.422 120.570 -0.013 0.000 2.410 293 I HA 0.319 4.491 4.170 0.003 0.000 0.286 293 I C 0.183 176.268 176.117 -0.053 0.000 1.009 293 I CA -0.874 60.347 61.300 -0.132 0.000 1.111 293 I CB 1.642 39.450 38.000 -0.321 0.000 1.262 293 I HN 0.503 nan 8.210 nan 0.000 0.443 294 A N 5.810 128.631 122.820 0.001 0.000 2.483 294 A HA 0.380 4.702 4.320 0.003 0.000 0.238 294 A C -0.223 177.386 177.584 0.042 0.000 1.070 294 A CA 0.302 52.376 52.037 0.061 0.000 0.770 294 A CB 0.696 19.767 19.000 0.118 0.000 1.008 294 A HN 0.790 nan 8.150 nan 0.000 0.497 295 Q N -0.155 119.687 119.800 0.070 0.000 2.353 295 Q HA 0.288 4.630 4.340 0.003 0.000 0.275 295 Q C -1.433 174.603 176.000 0.061 0.000 1.029 295 Q CA -0.657 55.151 55.803 0.007 0.000 0.848 295 Q CB 1.475 30.145 28.738 -0.114 0.000 1.390 295 Q HN 0.937 nan 8.270 nan 0.000 0.401 296 H N 3.667 122.702 119.070 -0.060 0.000 2.552 296 H HA 0.297 4.855 4.556 0.003 0.000 0.311 296 H C -1.214 174.054 175.328 -0.100 0.000 1.071 296 H CA -0.034 56.014 56.048 0.000 0.000 1.307 296 H CB 0.582 30.363 29.762 0.033 0.000 1.416 296 H HN 0.659 nan 8.280 nan 0.000 0.464 297 H N 4.951 123.940 119.070 -0.136 0.000 2.488 297 H HA 0.068 4.626 4.556 0.003 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 1.325 31.061 29.762 -0.043 0.000 1.425 297 H HN 0.649 nan 8.280 nan 0.000 0.471 298 H N 2.817 122.003 119.070 0.195 0.000 2.539 298 H HA 0.113 4.671 4.556 0.003 0.000 0.293 298 H C 0.837 176.227 175.328 0.103 0.000 1.156 298 H CA 1.018 57.184 56.048 0.196 0.000 1.012 298 H CB -0.905 29.005 29.762 0.246 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 4.558 4.556 0.003 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