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 1uim_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRPPLIERYR NLLPVSEKTP VISLLEGSTP LIPLKGPEEA RKKGIRLYAK DATA SEQUENCE YEGLNPTGSF KDRGMTLAVS KAVEGGAQAV ACASTGNTAA SAAAYAARAG DATA SEQUENCE ILAIVVLPAG YVALGKVAQS LVHGARIVQV EGNFDDALRL TQKLTEAFPV DATA SEQUENCE ALVNSVNPHR LEGQKTLAFE VVDELGDAPH YHALPVGNAG NITAHWMGYK DATA SEQUENCE AYHALGKAKR LPRMLGFQAA GAAPLVLGRP VERPETLATA IRIGNPASWQ DATA SEQUENCE GAVRAKEESG GVIEAVTDEE ILFAYRYLAR EEGIFCEPAS AAAMAGVFKL DATA SEQUENCE LREGRLEPES TVVLTLTGHG LKDPATAERV AELPPPVPAR LEAVAAAAGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 R N 2.377 122.876 120.500 -0.002 0.000 2.485 2 R HA 0.128 4.468 4.340 0.000 0.000 0.304 2 R C -2.309 173.988 176.300 -0.004 0.000 0.934 2 R CA -0.572 55.526 56.100 -0.003 0.000 1.102 2 R CB -0.838 29.464 30.300 0.003 0.000 0.906 2 R HN 0.316 nan 8.270 nan 0.000 0.407 3 P HA 0.217 nan 4.420 nan 0.000 0.280 3 P C -2.350 174.946 177.300 -0.007 0.000 1.244 3 P CA -1.386 61.705 63.100 -0.015 0.000 0.784 3 P CB 0.495 32.175 31.700 -0.033 0.000 0.913 4 P HA -0.034 nan 4.420 nan 0.000 0.270 4 P C 1.139 178.461 177.300 0.037 0.000 1.223 4 P CA -0.451 62.667 63.100 0.030 0.000 0.785 4 P CB 0.822 32.545 31.700 0.039 0.000 0.923 5 L N 3.563 124.828 121.223 0.070 0.000 1.991 5 L HA -0.233 4.108 4.340 0.000 0.000 0.221 5 L C 2.247 179.199 176.870 0.137 0.000 1.079 5 L CA 2.028 56.936 54.840 0.114 0.000 0.778 5 L CB -1.460 40.679 42.059 0.133 0.000 0.893 5 L HN 0.515 nan 8.230 nan 0.000 0.437 6 I N -3.938 116.695 120.570 0.104 0.000 2.916 6 I HA -0.159 4.011 4.170 0.000 0.000 0.267 6 I C 1.953 178.119 176.117 0.082 0.000 1.263 6 I CA 1.335 62.697 61.300 0.103 0.000 1.471 6 I CB -0.608 37.428 38.000 0.061 0.000 1.089 6 I HN 0.400 nan 8.210 nan 0.000 0.468 7 E N 1.180 121.407 120.200 0.045 0.000 2.216 7 E HA -0.057 4.293 4.350 0.000 0.000 0.192 7 E C 2.245 178.826 176.600 -0.031 0.000 0.973 7 E CA 0.044 56.452 56.400 0.013 0.000 0.851 7 E CB 0.107 29.808 29.700 0.001 0.000 0.804 7 E HN 0.428 nan 8.360 nan 0.000 0.477 8 R N 0.057 120.505 120.500 -0.086 0.000 2.096 8 R HA -0.130 4.210 4.340 0.000 0.000 0.235 8 R C 0.492 176.545 176.300 -0.410 0.000 1.127 8 R CA 1.346 57.272 56.100 -0.289 0.000 0.968 8 R CB 0.087 30.137 30.300 -0.416 0.000 0.861 8 R HN 0.197 nan 8.270 nan 0.000 0.440 9 Y N -0.535 119.818 120.300 0.087 0.000 2.713 9 Y HA 0.275 4.826 4.550 0.000 0.000 0.269 9 Y C 1.390 177.344 175.900 0.089 0.000 1.106 9 Y CA -0.623 57.545 58.100 0.113 0.000 1.174 9 Y CB 0.428 39.031 38.460 0.238 0.000 1.186 9 Y HN 0.004 nan 8.280 nan 0.000 0.555 10 R N 0.995 121.578 120.500 0.138 0.000 2.117 10 R HA -0.199 4.141 4.340 0.000 0.000 0.243 10 R C 1.174 177.530 176.300 0.094 0.000 1.143 10 R CA 2.064 58.223 56.100 0.098 0.000 0.968 10 R CB 0.013 30.341 30.300 0.048 0.000 0.863 10 R HN 0.347 nan 8.270 nan 0.000 0.444 11 N N 0.359 119.109 118.700 0.083 0.000 2.453 11 N HA -0.108 4.633 4.740 0.000 0.000 0.183 11 N C 1.091 176.645 175.510 0.073 0.000 1.041 11 N CA 0.926 54.011 53.050 0.057 0.000 0.900 11 N CB 0.141 38.643 38.487 0.026 0.000 0.961 11 N HN 0.367 nan 8.380 nan 0.000 0.443 12 L N -0.014 121.287 121.223 0.131 0.000 2.766 12 L HA 0.331 4.672 4.340 0.000 0.000 0.242 12 L C 0.022 177.005 176.870 0.188 0.000 1.136 12 L CA 0.086 55.017 54.840 0.152 0.000 0.933 12 L CB 0.320 42.474 42.059 0.159 0.000 1.241 12 L HN -0.092 nan 8.230 nan 0.000 0.522 13 L N 0.669 121.986 121.223 0.157 0.000 2.341 13 L HA 0.444 4.785 4.340 0.000 0.000 0.267 13 L C -2.087 174.839 176.870 0.094 0.000 1.009 13 L CA -1.663 53.255 54.840 0.131 0.000 0.819 13 L CB 2.100 44.239 42.059 0.133 0.000 1.323 13 L HN -0.220 nan 8.230 nan 0.000 0.425 14 P HA 0.072 nan 4.420 nan 0.000 0.226 14 P C -0.636 176.689 177.300 0.041 0.000 1.783 14 P CA 0.115 63.263 63.100 0.079 0.000 0.980 14 P CB -0.141 31.637 31.700 0.130 0.000 1.967 15 V N -1.159 118.775 119.914 0.034 0.000 3.155 15 V HA 0.945 5.065 4.120 0.000 0.000 0.313 15 V C -0.106 175.998 176.094 0.017 0.000 1.162 15 V CA -0.911 61.397 62.300 0.012 0.000 1.048 15 V CB 1.824 33.655 31.823 0.014 0.000 1.092 15 V HN 0.413 nan 8.190 nan 0.000 0.447 16 S N -0.990 114.715 115.700 0.009 0.000 2.724 16 S HA 0.684 5.154 4.470 0.000 0.000 0.278 16 S C 0.839 175.442 174.600 0.006 0.000 1.190 16 S CA 0.331 58.537 58.200 0.010 0.000 0.860 16 S CB 0.794 64.000 63.200 0.010 0.000 1.206 16 S HN 1.767 nan 8.310 nan 0.000 0.507 17 E N 0.730 120.933 120.200 0.006 0.000 2.204 17 E HA -0.122 4.228 4.350 0.000 0.000 0.195 17 E C 1.659 178.261 176.600 0.003 0.000 0.990 17 E CA 1.724 58.127 56.400 0.004 0.000 0.821 17 E CB -1.006 28.696 29.700 0.004 0.000 0.750 17 E HN 0.770 nan 8.360 nan 0.000 0.477 18 K N -0.166 120.236 120.400 0.002 0.000 2.444 18 K HA 0.068 4.388 4.320 0.000 0.000 0.193 18 K C 0.169 176.767 176.600 -0.002 0.000 1.024 18 K CA 0.439 56.727 56.287 0.001 0.000 1.077 18 K CB 0.035 32.537 32.500 0.002 0.000 0.833 18 K HN 0.100 nan 8.250 nan 0.000 0.517 19 T N 5.353 119.904 114.554 -0.004 0.000 2.723 19 T HA 0.173 4.523 4.350 0.000 0.000 0.297 19 T C -2.428 172.268 174.700 -0.006 0.000 0.925 19 T CA -1.362 60.732 62.100 -0.011 0.000 1.030 19 T CB 1.102 69.960 68.868 -0.016 0.000 0.905 19 T HN 0.174 nan 8.240 nan 0.000 0.502 20 P HA 0.151 nan 4.420 nan 0.000 0.275 20 P C -0.352 176.952 177.300 0.007 0.000 1.276 20 P CA -0.341 62.760 63.100 0.002 0.000 0.782 20 P CB 0.420 32.122 31.700 0.003 0.000 0.851 21 V N 6.213 126.134 119.914 0.012 0.000 2.390 21 V HA 0.007 4.127 4.120 0.000 0.000 0.260 21 V C 0.970 177.086 176.094 0.038 0.000 1.043 21 V CA 0.236 62.550 62.300 0.023 0.000 1.047 21 V CB -0.430 31.407 31.823 0.023 0.000 1.066 21 V HN 0.413 nan 8.190 nan 0.000 0.481 22 I N 4.933 125.538 120.570 0.058 0.000 2.313 22 I HA 0.346 4.516 4.170 0.000 0.000 0.286 22 I C 0.399 176.616 176.117 0.167 0.000 1.091 22 I CA 0.674 62.029 61.300 0.092 0.000 1.216 22 I CB 0.654 38.720 38.000 0.109 0.000 1.434 22 I HN 0.607 nan 8.210 nan 0.000 0.487 23 S N 6.002 121.770 115.700 0.113 0.000 2.568 23 S HA 0.729 5.199 4.470 0.000 0.000 0.293 23 S C 0.069 174.683 174.600 0.025 0.000 1.089 23 S CA -0.506 57.783 58.200 0.148 0.000 0.945 23 S CB 1.739 65.004 63.200 0.108 0.000 1.077 23 S HN 0.520 nan 8.310 nan 0.000 0.485 24 L N 3.610 124.837 121.223 0.007 0.000 3.168 24 L HA 0.469 4.809 4.340 0.000 0.000 0.277 24 L C -0.196 176.668 176.870 -0.011 0.000 1.245 24 L CA -0.097 54.681 54.840 -0.103 0.000 1.035 24 L CB -0.067 41.799 42.059 -0.321 0.000 1.399 24 L HN 0.764 nan 8.230 nan 0.000 0.580 25 L N 0.917 122.164 121.223 0.039 0.000 3.717 25 L HA -0.202 4.138 4.340 0.000 0.000 0.411 25 L C 0.708 177.617 176.870 0.066 0.000 1.233 25 L CA 0.155 55.022 54.840 0.045 0.000 0.917 25 L CB -1.387 40.684 42.059 0.020 0.000 1.902 25 L HN 0.515 nan 8.230 nan 0.000 0.894 26 E N 1.235 121.502 120.200 0.111 0.000 2.369 26 E HA 0.606 4.956 4.350 0.000 0.000 0.255 26 E C 0.915 177.580 176.600 0.108 0.000 1.172 26 E CA 0.504 56.980 56.400 0.126 0.000 0.932 26 E CB 1.001 30.823 29.700 0.203 0.000 1.040 26 E HN 0.386 nan 8.360 nan 0.000 0.454 27 G N 0.307 109.169 108.800 0.104 0.000 2.660 27 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 27 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 27 G C -0.052 174.907 174.900 0.099 0.000 1.345 27 G CA 0.257 45.421 45.100 0.106 0.000 0.877 27 G HN 1.294 nan 8.290 nan 0.000 0.549 28 S N -0.853 114.914 115.700 0.112 0.000 3.521 28 S HA -0.188 4.282 4.470 0.000 0.000 0.362 28 S C 0.991 175.645 174.600 0.090 0.000 1.044 28 S CA 2.639 60.899 58.200 0.099 0.000 1.091 28 S CB -2.107 61.139 63.200 0.077 0.000 0.908 28 S HN 2.388 nan 8.310 nan 0.000 0.473 29 T N -0.546 114.067 114.554 0.099 0.000 2.868 29 T HA 0.511 4.862 4.350 0.000 0.000 0.292 29 T C -2.337 172.437 174.700 0.124 0.000 1.028 29 T CA -1.748 60.416 62.100 0.107 0.000 1.059 29 T CB 0.466 69.409 68.868 0.125 0.000 0.991 29 T HN -0.010 nan 8.240 nan 0.000 0.531 30 P HA 0.264 nan 4.420 nan 0.000 0.268 30 P C -0.899 176.507 177.300 0.175 0.000 1.205 30 P CA -0.555 62.641 63.100 0.159 0.000 0.771 30 P CB 0.302 32.115 31.700 0.188 0.000 0.858 31 L N 4.874 126.187 121.223 0.151 0.000 2.426 31 L HA 0.374 4.714 4.340 0.000 0.000 0.255 31 L C -0.727 176.252 176.870 0.182 0.000 1.080 31 L CA -0.173 54.763 54.840 0.161 0.000 0.960 31 L CB -0.514 41.623 42.059 0.131 0.000 1.326 31 L HN 0.243 nan 8.230 nan 0.000 0.441 32 I N 6.456 127.110 120.570 0.140 0.000 2.436 32 I HA 0.212 4.383 4.170 0.000 0.000 0.289 32 I C -1.800 174.340 176.117 0.038 0.000 1.083 32 I CA -1.487 59.862 61.300 0.082 0.000 1.372 32 I CB 0.650 38.662 38.000 0.019 0.000 1.408 32 I HN 0.436 nan 8.210 nan 0.000 0.516 33 P HA 0.188 nan 4.420 nan 0.000 0.281 33 P C -0.444 176.717 177.300 -0.231 0.000 1.286 33 P CA -0.166 62.767 63.100 -0.279 0.000 0.772 33 P CB 0.687 32.246 31.700 -0.235 0.000 0.862 34 L N 3.933 125.003 121.223 -0.254 0.000 2.452 34 L HA 0.116 4.457 4.340 0.000 0.000 0.267 34 L C 1.927 178.717 176.870 -0.132 0.000 1.188 34 L CA -0.129 54.619 54.840 -0.154 0.000 0.821 34 L CB 0.219 42.215 42.059 -0.103 0.000 1.102 34 L HN 0.342 nan 8.230 nan 0.000 0.470 35 K N 1.145 121.500 120.400 -0.076 0.000 2.062 35 K HA 0.040 4.360 4.320 0.000 0.000 0.205 35 K C 0.978 177.575 176.600 -0.005 0.000 1.051 35 K CA 1.030 57.291 56.287 -0.044 0.000 0.941 35 K CB 0.048 32.528 32.500 -0.033 0.000 0.719 35 K HN 0.858 nan 8.250 nan 0.000 0.440 36 G N 0.392 109.225 108.800 0.056 0.000 3.253 36 G HA2 0.267 4.227 3.960 0.000 0.000 0.175 36 G HA3 0.267 4.227 3.960 0.000 0.000 0.175 36 G C -2.742 172.196 174.900 0.063 0.000 1.098 36 G CA -0.730 44.423 45.100 0.089 0.000 0.790 36 G HN -0.129 nan 8.290 nan 0.000 0.648 37 P HA 0.186 nan 4.420 nan 0.000 0.274 37 P C 0.146 177.482 177.300 0.061 0.000 1.260 37 P CA -0.010 63.126 63.100 0.060 0.000 0.793 37 P CB 1.596 33.194 31.700 -0.170 0.000 1.048 38 E N 0.788 121.044 120.200 0.093 0.000 2.085 38 E HA -0.236 4.114 4.350 0.000 0.000 0.194 38 E C 1.616 178.241 176.600 0.041 0.000 0.994 38 E CA 1.889 58.327 56.400 0.063 0.000 0.801 38 E CB -0.876 28.865 29.700 0.067 0.000 0.743 38 E HN 0.379 nan 8.360 nan 0.000 0.453 39 E N -0.294 119.938 120.200 0.054 0.000 2.267 39 E HA -0.120 4.231 4.350 0.000 0.000 0.197 39 E C 1.669 178.272 176.600 0.005 0.000 0.998 39 E CA 1.184 57.606 56.400 0.037 0.000 0.830 39 E CB -0.224 29.522 29.700 0.078 0.000 0.751 39 E HN 0.422 nan 8.360 nan 0.000 0.491 40 A N 0.650 123.464 122.820 -0.011 0.000 1.911 40 A HA -0.005 4.315 4.320 0.000 0.000 0.212 40 A C 1.939 179.516 177.584 -0.012 0.000 1.189 40 A CA 0.592 52.609 52.037 -0.033 0.000 0.639 40 A CB -0.044 18.918 19.000 -0.065 0.000 0.839 40 A HN 0.046 nan 8.150 nan 0.000 0.449 41 R N 0.131 120.631 120.500 -0.000 0.000 2.096 41 R HA -0.128 4.212 4.340 0.000 0.000 0.235 41 R C 2.215 178.519 176.300 0.007 0.000 1.127 41 R CA 1.477 57.581 56.100 0.006 0.000 0.968 41 R CB -0.357 29.951 30.300 0.012 0.000 0.861 41 R HN 0.569 nan 8.270 nan 0.000 0.440 42 K N 1.400 121.804 120.400 0.007 0.000 2.089 42 K HA -0.197 4.123 4.320 0.000 0.000 0.210 42 K C 0.988 177.589 176.600 0.003 0.000 1.048 42 K CA 1.672 57.962 56.287 0.006 0.000 0.926 42 K CB 0.138 32.641 32.500 0.004 0.000 0.714 42 K HN -0.095 nan 8.250 nan 0.000 0.448 43 K N -0.992 119.408 120.400 -0.000 0.000 2.372 43 K HA 0.175 4.495 4.320 0.000 0.000 0.200 43 K C 0.227 176.832 176.600 0.007 0.000 1.022 43 K CA 0.612 56.899 56.287 -0.000 0.000 1.125 43 K CB 1.024 33.519 32.500 -0.009 0.000 0.855 43 K HN 0.407 nan 8.250 nan 0.000 0.524 44 G N 1.407 110.213 108.800 0.010 0.000 2.221 44 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 44 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 44 G C -0.028 174.890 174.900 0.031 0.000 1.041 44 G CA 0.056 45.167 45.100 0.020 0.000 0.807 44 G HN 0.290 nan 8.290 nan 0.000 0.502 45 I N 0.044 120.627 120.570 0.021 0.000 2.440 45 I HA 0.439 4.609 4.170 0.000 0.000 0.294 45 I C 0.609 176.746 176.117 0.033 0.000 0.995 45 I CA -0.808 60.515 61.300 0.037 0.000 1.306 45 I CB 1.056 39.059 38.000 0.005 0.000 1.407 45 I HN -0.089 nan 8.210 nan 0.000 0.501 46 R N 5.432 125.982 120.500 0.082 0.000 2.343 46 R HA 0.573 4.913 4.340 0.000 0.000 0.320 46 R C -1.251 175.084 176.300 0.058 0.000 0.956 46 R CA -1.036 55.091 56.100 0.045 0.000 0.836 46 R CB 1.389 31.774 30.300 0.141 0.000 1.151 46 R HN 0.359 nan 8.270 nan 0.000 0.450 47 L N 4.308 125.468 121.223 -0.104 0.000 2.317 47 L HA 0.490 4.830 4.340 0.000 0.000 0.281 47 L C -0.777 175.954 176.870 -0.232 0.000 1.024 47 L CA -0.526 54.282 54.840 -0.054 0.000 0.810 47 L CB 0.918 42.934 42.059 -0.072 0.000 1.240 47 L HN 0.398 nan 8.230 nan 0.000 0.427 48 Y N 1.049 121.346 120.300 -0.005 0.000 2.391 48 Y HA 0.726 5.276 4.550 0.001 0.000 0.341 48 Y C 0.054 175.946 175.900 -0.013 0.000 0.965 48 Y CA -1.120 56.976 58.100 -0.006 0.000 1.067 48 Y CB 2.059 40.517 38.460 -0.002 0.000 1.199 48 Y HN 0.601 nan 8.280 nan 0.000 0.450 49 A N 3.136 126.017 122.820 0.102 0.000 2.256 49 A HA 0.568 4.888 4.320 0.000 0.000 0.317 49 A C -0.554 177.089 177.584 0.098 0.000 1.318 49 A CA -0.915 51.153 52.037 0.053 0.000 0.894 49 A CB 0.384 19.349 19.000 -0.059 0.000 1.165 49 A HN 0.570 nan 8.150 nan 0.000 0.525 50 K N 2.526 123.005 120.400 0.133 0.000 2.262 50 K HA 0.139 4.460 4.320 0.000 0.000 0.288 50 K C -0.885 175.856 176.600 0.236 0.000 1.090 50 K CA -0.134 56.256 56.287 0.172 0.000 0.918 50 K CB -0.272 32.331 32.500 0.171 0.000 1.139 50 K HN 0.520 nan 8.250 nan 0.000 0.462 51 Y N 4.531 124.892 120.300 0.101 0.000 2.518 51 Y HA 0.040 4.590 4.550 0.000 0.000 0.337 51 Y C 0.452 176.425 175.900 0.123 0.000 1.261 51 Y CA -0.204 57.956 58.100 0.100 0.000 1.856 51 Y CB 0.015 38.530 38.460 0.091 0.000 1.798 51 Y HN 0.682 nan 8.280 nan 0.000 0.440 52 E N 1.690 122.101 120.200 0.351 0.000 2.478 52 E HA -0.053 4.297 4.350 0.000 0.000 0.198 52 E C 2.014 178.730 176.600 0.193 0.000 1.046 52 E CA 0.606 57.160 56.400 0.257 0.000 0.870 52 E CB 0.030 29.919 29.700 0.315 0.000 0.818 52 E HN 0.840 nan 8.360 nan 0.000 0.527 53 G N 0.385 109.294 108.800 0.181 0.000 2.679 53 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 53 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 53 G C 1.275 176.128 174.900 -0.078 0.000 1.137 53 G CA -0.070 45.078 45.100 0.079 0.000 0.787 53 G HN 0.203 nan 8.290 nan 0.000 0.534 54 L N 0.619 121.726 121.223 -0.193 0.000 2.685 54 L HA 0.213 4.553 4.340 0.000 0.000 0.233 54 L C 0.593 177.436 176.870 -0.044 0.000 1.173 54 L CA -0.437 54.303 54.840 -0.167 0.000 0.961 54 L CB -0.306 41.623 42.059 -0.218 0.000 1.217 54 L HN 0.076 nan 8.230 nan 0.000 0.478 55 N N 0.800 119.505 118.700 0.008 0.000 2.424 55 N HA 0.108 4.848 4.740 0.000 0.000 0.257 55 N C -1.510 174.015 175.510 0.025 0.000 1.250 55 N CA -1.091 51.986 53.050 0.045 0.000 0.946 55 N CB 1.133 39.671 38.487 0.084 0.000 1.175 55 N HN -0.214 nan 8.380 nan 0.000 0.477 56 P HA -0.185 nan 4.420 nan 0.000 0.217 56 P C 1.133 178.436 177.300 0.005 0.000 1.162 56 P CA 2.305 65.406 63.100 0.002 0.000 0.901 56 P CB 0.019 31.703 31.700 -0.027 0.000 0.793 57 T N -6.369 108.205 114.554 0.032 0.000 3.081 57 T HA 0.369 4.719 4.350 0.000 0.000 0.250 57 T C 1.411 176.129 174.700 0.029 0.000 1.100 57 T CA 0.562 62.686 62.100 0.040 0.000 1.038 57 T CB -0.294 68.600 68.868 0.044 0.000 0.962 57 T HN 0.283 nan 8.240 nan 0.000 0.516 58 G N 0.895 109.708 108.800 0.021 0.000 2.184 58 G HA2 -0.112 3.848 3.960 0.000 0.000 0.206 58 G HA3 -0.112 3.848 3.960 0.000 0.000 0.206 58 G C 0.149 175.083 174.900 0.057 0.000 0.995 58 G CA 0.146 45.263 45.100 0.028 0.000 0.651 58 G HN 1.460 nan 8.290 nan 0.000 0.511 59 S N -0.779 114.941 115.700 0.033 0.000 2.618 59 S HA 0.686 5.156 4.470 0.000 0.000 0.277 59 S C 0.725 175.331 174.600 0.010 0.000 1.138 59 S CA -0.065 58.146 58.200 0.018 0.000 0.844 59 S CB 1.036 64.174 63.200 -0.104 0.000 1.127 59 S HN 1.347 nan 8.310 nan 0.000 0.474 60 F N 0.664 120.652 119.950 0.064 0.000 2.546 60 F HA 0.306 4.833 4.527 0.000 0.000 0.298 60 F C 1.771 177.584 175.800 0.023 0.000 1.120 60 F CA 0.280 58.312 58.000 0.052 0.000 1.456 60 F CB -0.519 38.523 39.000 0.071 0.000 1.088 60 F HN 0.389 nan 8.300 nan 0.000 0.572 61 K N 1.238 121.231 120.400 -0.678 0.000 2.160 61 K HA -0.202 4.118 4.320 0.000 0.000 0.206 61 K C 1.355 177.830 176.600 -0.209 0.000 1.047 61 K CA 1.611 57.602 56.287 -0.493 0.000 0.930 61 K CB -0.788 31.466 32.500 -0.409 0.000 0.720 61 K HN 0.390 nan 8.250 nan 0.000 0.450 62 D N 0.426 120.760 120.400 -0.108 0.000 2.182 62 D HA -0.142 4.498 4.640 0.000 0.000 0.201 62 D C 2.000 178.200 176.300 -0.166 0.000 0.986 62 D CA 0.868 54.810 54.000 -0.098 0.000 0.847 62 D CB -0.130 40.770 40.800 0.165 0.000 0.942 62 D HN 0.237 nan 8.370 nan 0.000 0.467 63 R N 0.045 120.527 120.500 -0.031 0.000 2.091 63 R HA -0.055 4.285 4.340 0.000 0.000 0.238 63 R C 2.367 178.624 176.300 -0.072 0.000 1.136 63 R CA 1.406 57.497 56.100 -0.016 0.000 0.959 63 R CB -0.465 29.863 30.300 0.047 0.000 0.856 63 R HN 0.204 nan 8.270 nan 0.000 0.437 64 G N 0.110 108.870 108.800 -0.067 0.000 2.453 64 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 64 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 64 G C 1.295 176.104 174.900 -0.151 0.000 1.147 64 G CA 0.071 45.130 45.100 -0.068 0.000 0.802 64 G HN 0.096 nan 8.290 nan 0.000 0.535 65 M N 0.866 120.294 119.600 -0.288 0.000 2.175 65 M HA 0.055 4.535 4.480 0.000 0.000 0.264 65 M C 2.562 178.512 176.300 -0.583 0.000 1.063 65 M CA 1.623 56.671 55.300 -0.420 0.000 1.119 65 M CB -0.676 31.605 32.600 -0.532 0.000 1.377 65 M HN 0.193 nan 8.290 nan 0.000 0.415 66 T N -0.481 113.625 114.554 -0.746 0.000 2.759 66 T HA -0.139 4.211 4.350 0.000 0.000 0.269 66 T C 1.616 176.217 174.700 -0.166 0.000 1.042 66 T CA 1.665 63.492 62.100 -0.455 0.000 1.140 66 T CB -0.226 68.545 68.868 -0.162 0.000 0.864 66 T HN 0.350 nan 8.240 nan 0.000 0.455 67 L N 0.805 121.944 121.223 -0.141 0.000 2.127 67 L HA 0.426 4.766 4.340 0.000 0.000 0.203 67 L C 2.653 179.450 176.870 -0.122 0.000 1.080 67 L CA 1.738 56.522 54.840 -0.093 0.000 0.768 67 L CB -1.192 40.843 42.059 -0.041 0.000 0.924 67 L HN 0.254 nan 8.230 nan 0.000 0.444 68 A N -0.701 122.071 122.820 -0.080 0.000 1.865 68 A HA -0.176 4.145 4.320 0.000 0.000 0.217 68 A C 2.224 179.776 177.584 -0.054 0.000 1.191 68 A CA 2.357 54.379 52.037 -0.025 0.000 0.623 68 A CB -1.209 17.787 19.000 -0.006 0.000 0.826 68 A HN 0.274 nan 8.150 nan 0.000 0.444 69 V N -0.112 119.765 119.914 -0.062 0.000 2.407 69 V HA -0.208 3.912 4.120 0.000 0.000 0.248 69 V C 2.774 178.856 176.094 -0.021 0.000 1.055 69 V CA 2.238 64.528 62.300 -0.017 0.000 1.049 69 V CB -0.846 30.996 31.823 0.031 0.000 0.662 69 V HN 0.556 nan 8.190 nan 0.000 0.455 70 S N -0.378 115.298 115.700 -0.039 0.000 2.370 70 S HA -0.187 4.283 4.470 0.000 0.000 0.226 70 S C 2.072 176.627 174.600 -0.075 0.000 1.033 70 S CA 1.270 59.447 58.200 -0.038 0.000 1.011 70 S CB -0.245 62.932 63.200 -0.038 0.000 0.852 70 S HN 0.472 nan 8.310 nan 0.000 0.457 71 K N 1.731 122.039 120.400 -0.152 0.000 2.062 71 K HA 0.166 4.487 4.320 0.000 0.000 0.205 71 K C 2.361 178.906 176.600 -0.091 0.000 1.051 71 K CA 1.130 57.294 56.287 -0.205 0.000 0.941 71 K CB -0.959 31.206 32.500 -0.557 0.000 0.719 71 K HN 0.337 nan 8.250 nan 0.000 0.440 72 A N 1.339 124.129 122.820 -0.051 0.000 1.873 72 A HA -0.162 4.159 4.320 0.000 0.000 0.218 72 A C 2.520 180.106 177.584 0.003 0.000 1.193 72 A CA 2.085 54.123 52.037 0.002 0.000 0.629 72 A CB -0.871 18.139 19.000 0.017 0.000 0.826 72 A HN 0.065 nan 8.150 nan 0.000 0.447 73 V N -0.020 119.893 119.914 -0.002 0.000 2.407 73 V HA -0.258 3.862 4.120 0.000 0.000 0.248 73 V C 2.481 178.575 176.094 0.000 0.000 1.055 73 V CA 2.219 64.522 62.300 0.005 0.000 1.049 73 V CB -0.770 31.057 31.823 0.007 0.000 0.662 73 V HN 0.748 nan 8.190 nan 0.000 0.455 74 E N 0.504 120.697 120.200 -0.012 0.000 2.110 74 E HA -0.188 4.162 4.350 0.000 0.000 0.193 74 E C 2.183 178.783 176.600 -0.001 0.000 0.988 74 E CA 1.273 57.666 56.400 -0.011 0.000 0.804 74 E CB -0.330 29.354 29.700 -0.028 0.000 0.745 74 E HN 0.614 nan 8.360 nan 0.000 0.458 75 G N -0.751 108.050 108.800 0.002 0.000 2.744 75 G HA2 0.036 3.996 3.960 0.000 0.000 0.211 75 G HA3 0.036 3.996 3.960 0.000 0.000 0.211 75 G C 1.051 175.961 174.900 0.017 0.000 1.143 75 G CA 0.487 45.596 45.100 0.015 0.000 0.788 75 G HN 0.510 nan 8.290 nan 0.000 0.534 76 G N -1.375 107.434 108.800 0.015 0.000 2.179 76 G HA2 0.134 4.095 3.960 0.000 0.000 0.220 76 G HA3 0.134 4.095 3.960 0.000 0.000 0.220 76 G C 0.566 175.480 174.900 0.024 0.000 0.990 76 G CA 0.236 45.346 45.100 0.018 0.000 0.646 76 G HN 1.344 nan 8.290 nan 0.000 0.517 77 A N -0.039 122.797 122.820 0.027 0.000 2.531 77 A HA 0.535 4.856 4.320 0.000 0.000 0.236 77 A C 1.100 178.704 177.584 0.032 0.000 1.062 77 A CA 1.302 53.359 52.037 0.034 0.000 0.760 77 A CB 0.196 19.217 19.000 0.035 0.000 0.995 77 A HN 0.548 nan 8.150 nan 0.000 0.501 78 Q N 0.135 119.959 119.800 0.039 0.000 2.282 78 Q HA 0.446 4.786 4.340 0.000 0.000 0.206 78 Q C 0.103 176.122 176.000 0.031 0.000 0.878 78 Q CA 0.635 56.459 55.803 0.035 0.000 0.944 78 Q CB 0.452 29.214 28.738 0.041 0.000 1.100 78 Q HN 0.940 nan 8.270 nan 0.000 0.509 79 A N 0.141 122.981 122.820 0.033 0.000 2.567 79 A HA 0.571 4.891 4.320 0.000 0.000 0.291 79 A C -1.492 176.109 177.584 0.029 0.000 1.048 79 A CA -0.685 51.367 52.037 0.026 0.000 0.661 79 A CB 0.888 19.898 19.000 0.017 0.000 1.288 79 A HN 0.099 nan 8.150 nan 0.000 0.424 80 V N -2.342 117.586 119.914 0.023 0.000 2.823 80 V HA 1.037 5.157 4.120 0.000 0.000 0.312 80 V C -0.061 176.043 176.094 0.016 0.000 1.072 80 V CA -0.188 62.126 62.300 0.024 0.000 0.937 80 V CB 1.139 32.976 31.823 0.023 0.000 1.013 80 V HN 2.552 nan 8.190 nan 0.000 0.430 81 A N 2.328 125.158 122.820 0.017 0.000 2.498 81 A HA 1.032 5.353 4.320 0.000 0.000 0.298 81 A C -0.331 177.260 177.584 0.012 0.000 1.075 81 A CA -0.035 52.008 52.037 0.009 0.000 0.714 81 A CB 1.634 20.636 19.000 0.003 0.000 1.299 81 A HN 2.561 nan 8.150 nan 0.000 0.407 82 C N -1.515 117.790 119.300 0.008 0.000 3.311 82 C HA 0.876 5.336 4.460 0.000 0.000 0.325 82 C C 0.389 175.386 174.990 0.012 0.000 1.352 82 C CA 0.018 59.044 59.018 0.013 0.000 1.308 82 C CB 1.247 28.995 27.740 0.014 0.000 1.619 82 C HN 1.926 nan 8.230 nan 0.000 0.469 83 A N 1.164 123.999 122.820 0.025 0.000 2.713 83 A HA 0.688 5.008 4.320 0.000 0.000 0.296 83 A C 0.447 178.073 177.584 0.071 0.000 1.255 83 A CA -0.017 52.038 52.037 0.030 0.000 0.955 83 A CB -0.508 18.515 19.000 0.038 0.000 1.149 83 A HN 0.906 nan 8.150 nan 0.000 0.538 84 S N -0.559 115.176 115.700 0.058 0.000 2.767 84 S HA 0.777 5.247 4.470 0.000 0.000 0.300 84 S C 0.634 175.275 174.600 0.068 0.000 1.123 84 S CA 0.064 58.310 58.200 0.076 0.000 0.992 84 S CB 1.491 64.719 63.200 0.046 0.000 1.138 84 S HN 0.731 nan 8.310 nan 0.000 0.550 85 T N -2.554 112.044 114.554 0.074 0.000 2.551 85 T HA 0.771 5.121 4.350 0.000 0.000 0.249 85 T C 0.957 175.683 174.700 0.044 0.000 0.851 85 T CA -0.027 62.111 62.100 0.064 0.000 1.149 85 T CB 0.148 69.072 68.868 0.093 0.000 1.456 85 T HN 1.251 nan 8.240 nan 0.000 0.514 86 G N 1.641 110.467 108.800 0.043 0.000 2.661 86 G HA2 -0.383 3.577 3.960 0.000 0.000 0.327 86 G HA3 -0.383 3.577 3.960 0.000 0.000 0.327 86 G C 0.862 175.770 174.900 0.015 0.000 1.320 86 G CA 0.900 46.018 45.100 0.029 0.000 0.997 86 G HN 0.896 nan 8.290 nan 0.000 0.543 87 N N 0.020 118.716 118.700 -0.007 0.000 2.104 87 N HA -0.100 4.640 4.740 0.000 0.000 0.190 87 N C 2.392 177.869 175.510 -0.055 0.000 1.024 87 N CA 2.124 55.151 53.050 -0.038 0.000 0.853 87 N CB -0.914 37.523 38.487 -0.083 0.000 1.008 87 N HN 0.610 nan 8.380 nan 0.000 0.424 88 T N 1.287 115.808 114.554 -0.055 0.000 2.708 88 T HA -0.054 4.297 4.350 0.000 0.000 0.266 88 T C 2.051 176.739 174.700 -0.020 0.000 1.037 88 T CA 1.465 63.533 62.100 -0.054 0.000 1.146 88 T CB -0.350 68.496 68.868 -0.035 0.000 0.865 88 T HN 0.361 nan 8.240 nan 0.000 0.435 89 A N 1.462 124.284 122.820 0.003 0.000 1.877 89 A HA 0.143 4.463 4.320 0.000 0.000 0.216 89 A C 2.651 180.252 177.584 0.028 0.000 1.186 89 A CA 1.899 53.947 52.037 0.018 0.000 0.620 89 A CB -1.160 17.857 19.000 0.029 0.000 0.822 89 A HN 0.506 nan 8.150 nan 0.000 0.443 90 A N -0.884 121.957 122.820 0.036 0.000 1.902 90 A HA -0.122 4.198 4.320 0.000 0.000 0.217 90 A C 2.506 180.096 177.584 0.011 0.000 1.181 90 A CA 2.268 54.344 52.037 0.065 0.000 0.623 90 A CB -1.006 18.040 19.000 0.077 0.000 0.818 90 A HN 0.559 nan 8.150 nan 0.000 0.443 91 S N -0.542 115.164 115.700 0.010 0.000 2.356 91 S HA -0.030 4.441 4.470 0.000 0.000 0.223 91 S C 2.216 176.872 174.600 0.094 0.000 1.032 91 S CA 1.569 59.800 58.200 0.053 0.000 1.005 91 S CB -0.511 62.687 63.200 -0.004 0.000 0.867 91 S HN 0.832 nan 8.310 nan 0.000 0.449 92 A N 1.246 124.083 122.820 0.029 0.000 1.940 92 A HA 0.141 4.461 4.320 0.000 0.000 0.219 92 A C 2.418 180.022 177.584 0.034 0.000 1.176 92 A CA 1.942 53.998 52.037 0.032 0.000 0.631 92 A CB -1.280 17.726 19.000 0.009 0.000 0.814 92 A HN 0.741 nan 8.150 nan 0.000 0.446 93 A N -0.275 122.546 122.820 0.001 0.000 1.898 93 A HA 0.229 4.549 4.320 0.000 0.000 0.216 93 A C 2.499 179.996 177.584 -0.146 0.000 1.181 93 A CA 1.894 53.922 52.037 -0.015 0.000 0.620 93 A CB -0.967 18.066 19.000 0.056 0.000 0.819 93 A HN 1.000 nan 8.150 nan 0.000 0.442 94 A N -1.146 121.444 122.820 -0.384 0.000 1.858 94 A HA -0.095 4.225 4.320 0.000 0.000 0.216 94 A C 2.080 179.445 177.584 -0.366 0.000 1.190 94 A CA 1.632 53.253 52.037 -0.694 0.000 0.617 94 A CB -0.862 17.686 19.000 -0.753 0.000 0.827 94 A HN 0.573 nan 8.150 nan 0.000 0.443 95 Y N -0.191 120.005 120.300 -0.173 0.000 2.373 95 Y HA 0.049 4.599 4.550 0.000 0.000 0.293 95 Y C 2.823 178.684 175.900 -0.065 0.000 1.129 95 Y CA 0.585 58.628 58.100 -0.095 0.000 1.226 95 Y CB -0.426 37.991 38.460 -0.071 0.000 1.000 95 Y HN 0.336 nan 8.280 nan 0.000 0.549 96 A N 0.164 123.024 122.820 0.065 0.000 1.873 96 A HA -0.115 4.205 4.320 0.000 0.000 0.215 96 A C 2.466 180.056 177.584 0.010 0.000 1.186 96 A CA 1.705 53.764 52.037 0.038 0.000 0.616 96 A CB -1.212 17.805 19.000 0.028 0.000 0.823 96 A HN 0.377 nan 8.150 nan 0.000 0.442 97 A N -0.124 122.687 122.820 -0.016 0.000 1.883 97 A HA -0.204 4.116 4.320 0.000 0.000 0.217 97 A C 2.191 179.760 177.584 -0.026 0.000 1.186 97 A CA 2.300 54.331 52.037 -0.010 0.000 0.624 97 A CB -0.490 18.515 19.000 0.008 0.000 0.822 97 A HN 0.460 nan 8.150 nan 0.000 0.444 98 R N 0.128 120.587 120.500 -0.067 0.000 2.091 98 R HA -0.052 4.288 4.340 0.000 0.000 0.238 98 R C 2.043 178.331 176.300 -0.020 0.000 1.136 98 R CA 1.984 58.043 56.100 -0.069 0.000 0.959 98 R CB -0.819 29.395 30.300 -0.143 0.000 0.856 98 R HN 0.412 nan 8.270 nan 0.000 0.437 99 A N -1.230 121.592 122.820 0.004 0.000 2.066 99 A HA 0.221 4.542 4.320 0.000 0.000 0.218 99 A C 1.526 179.117 177.584 0.012 0.000 1.157 99 A CA 1.013 53.061 52.037 0.019 0.000 0.670 99 A CB -0.547 18.475 19.000 0.036 0.000 0.804 99 A HN 0.614 nan 8.150 nan 0.000 0.453 100 G N -0.712 108.093 108.800 0.008 0.000 2.137 100 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 100 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 100 G C 0.192 175.099 174.900 0.012 0.000 1.002 100 G CA 0.416 45.521 45.100 0.008 0.000 0.702 100 G HN 1.372 nan 8.290 nan 0.000 0.515 101 I N -2.823 117.757 120.570 0.016 0.000 3.237 101 I HA 0.852 5.022 4.170 0.000 0.000 0.308 101 I C 0.522 176.648 176.117 0.016 0.000 1.093 101 I CA -1.881 59.429 61.300 0.017 0.000 1.001 101 I CB 1.322 39.335 38.000 0.021 0.000 1.245 101 I HN -0.078 nan 8.210 nan 0.000 0.485 102 L N 2.072 123.304 121.223 0.014 0.000 2.418 102 L HA 0.641 4.981 4.340 0.000 0.000 0.265 102 L C 0.109 176.986 176.870 0.012 0.000 1.143 102 L CA -0.596 54.250 54.840 0.010 0.000 0.809 102 L CB 1.317 43.377 42.059 0.001 0.000 1.124 102 L HN 0.810 nan 8.230 nan 0.000 0.456 103 A N 4.360 127.186 122.820 0.011 0.000 2.363 103 A HA 0.682 5.002 4.320 0.000 0.000 0.296 103 A C -0.665 176.921 177.584 0.004 0.000 1.237 103 A CA -0.401 51.643 52.037 0.012 0.000 0.773 103 A CB 0.349 19.361 19.000 0.020 0.000 1.153 103 A HN 0.604 nan 8.150 nan 0.000 0.473 104 I N 2.652 123.220 120.570 -0.004 0.000 2.336 104 I HA 0.401 4.572 4.170 0.000 0.000 0.292 104 I C -0.656 175.454 176.117 -0.012 0.000 0.991 104 I CA -0.818 60.472 61.300 -0.016 0.000 1.227 104 I CB 1.905 39.886 38.000 -0.033 0.000 1.366 104 I HN 0.262 nan 8.210 nan 0.000 0.466 105 V N 7.369 127.274 119.914 -0.014 0.000 2.349 105 V HA 0.259 4.379 4.120 0.000 0.000 0.284 105 V C -0.020 176.056 176.094 -0.029 0.000 1.014 105 V CA -0.670 61.623 62.300 -0.012 0.000 0.826 105 V CB 1.720 33.543 31.823 -0.001 0.000 1.009 105 V HN 0.404 nan 8.190 nan 0.000 0.431 106 V N 7.306 127.197 119.914 -0.037 0.000 2.385 106 V HA 0.480 4.600 4.120 0.000 0.000 0.269 106 V C -0.016 176.021 176.094 -0.096 0.000 1.043 106 V CA -0.138 62.125 62.300 -0.062 0.000 0.906 106 V CB 1.030 32.819 31.823 -0.057 0.000 0.995 106 V HN 0.621 nan 8.190 nan 0.000 0.467 107 L N 6.966 128.111 121.223 -0.130 0.000 2.333 107 L HA 0.629 4.969 4.340 0.000 0.000 0.263 107 L C -2.522 174.172 176.870 -0.293 0.000 1.014 107 L CA -2.090 52.611 54.840 -0.231 0.000 0.820 107 L CB 3.110 45.075 42.059 -0.156 0.000 1.352 107 L HN 0.361 nan 8.230 nan 0.000 0.421 108 P HA 0.157 nan 4.420 nan 0.000 0.287 108 P C -0.672 176.545 177.300 -0.139 0.000 1.281 108 P CA -0.276 62.549 63.100 -0.458 0.000 0.781 108 P CB 1.360 32.449 31.700 -1.019 0.000 0.903 109 A N 3.476 126.283 122.820 -0.021 0.000 2.567 109 A HA 0.363 4.683 4.320 0.000 0.000 0.240 109 A C 1.601 179.285 177.584 0.168 0.000 1.053 109 A CA 0.972 53.042 52.037 0.056 0.000 0.755 109 A CB -1.395 17.623 19.000 0.030 0.000 0.978 109 A HN 0.885 nan 8.150 nan 0.000 0.507 110 G N 0.952 109.811 108.800 0.098 0.000 2.205 110 G HA2 -0.318 3.643 3.960 0.000 0.000 0.261 110 G HA3 -0.318 3.643 3.960 0.000 0.000 0.261 110 G C 0.537 175.443 174.900 0.011 0.000 0.980 110 G CA 1.072 46.194 45.100 0.038 0.000 0.632 110 G HN 0.840 nan 8.290 nan 0.000 0.533 111 Y N -0.067 120.222 120.300 -0.018 0.000 2.497 111 Y HA 0.466 5.016 4.550 0.001 0.000 0.265 111 Y C 1.415 177.363 175.900 0.081 0.000 1.111 111 Y CA 0.447 58.578 58.100 0.050 0.000 1.288 111 Y CB 0.748 39.239 38.460 0.052 0.000 1.082 111 Y HN 0.193 nan 8.280 nan 0.000 0.536 112 V N 0.526 120.544 119.914 0.173 0.000 2.495 112 V HA 0.684 4.804 4.120 0.000 0.000 0.298 112 V C 0.155 176.295 176.094 0.076 0.000 1.031 112 V CA -1.669 60.708 62.300 0.128 0.000 0.871 112 V CB 1.033 32.912 31.823 0.094 0.000 0.988 112 V HN 0.133 nan 8.190 nan 0.000 0.432 113 A N 3.297 126.159 122.820 0.070 0.000 2.407 113 A HA 0.470 4.791 4.320 0.000 0.000 0.248 113 A C 1.030 178.637 177.584 0.039 0.000 1.082 113 A CA -0.255 51.810 52.037 0.046 0.000 0.785 113 A CB 0.307 19.332 19.000 0.043 0.000 1.020 113 A HN 0.960 nan 8.150 nan 0.000 0.489 114 L N 3.096 124.336 121.223 0.028 0.000 2.043 114 L HA -0.084 4.256 4.340 0.000 0.000 0.212 114 L C 2.308 179.193 176.870 0.025 0.000 1.075 114 L CA 2.940 57.793 54.840 0.023 0.000 0.752 114 L CB -0.964 41.104 42.059 0.016 0.000 0.891 114 L HN 0.813 nan 8.230 nan 0.000 0.432 115 G N -1.054 107.762 108.800 0.027 0.000 2.450 115 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 115 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 115 G C 1.608 176.528 174.900 0.034 0.000 1.130 115 G CA 0.908 46.026 45.100 0.029 0.000 0.760 115 G HN 0.340 nan 8.290 nan 0.000 0.557 116 K N -0.369 120.054 120.400 0.040 0.000 2.442 116 K HA 0.056 4.377 4.320 0.000 0.000 0.198 116 K C 1.926 178.552 176.600 0.044 0.000 1.042 116 K CA 1.034 57.349 56.287 0.046 0.000 0.958 116 K CB 0.169 32.706 32.500 0.061 0.000 0.766 116 K HN 0.464 nan 8.250 nan 0.000 0.474 117 V N -5.499 114.438 119.914 0.038 0.000 3.382 117 V HA 0.433 4.553 4.120 0.000 0.000 0.296 117 V C 1.463 177.575 176.094 0.031 0.000 1.529 117 V CA 0.221 62.543 62.300 0.036 0.000 1.048 117 V CB 0.265 32.107 31.823 0.031 0.000 0.878 117 V HN -0.019 nan 8.190 nan 0.000 0.442 118 A N 0.605 123.440 122.820 0.024 0.000 1.917 118 A HA -0.295 4.026 4.320 0.000 0.000 0.219 118 A C 2.171 179.759 177.584 0.007 0.000 1.182 118 A CA 2.648 54.693 52.037 0.012 0.000 0.633 118 A CB -0.562 18.443 19.000 0.009 0.000 0.819 118 A HN 0.655 nan 8.150 nan 0.000 0.448 119 Q N 0.033 119.847 119.800 0.024 0.000 2.050 119 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 119 Q C 2.400 178.459 176.000 0.098 0.000 0.980 119 Q CA 2.409 58.234 55.803 0.037 0.000 0.840 119 Q CB -0.200 28.582 28.738 0.073 0.000 0.898 119 Q HN 0.843 nan 8.270 nan 0.000 0.424 120 S N 0.161 115.927 115.700 0.111 0.000 2.368 120 S HA -0.154 4.316 4.470 0.000 0.000 0.225 120 S C 1.987 176.646 174.600 0.098 0.000 1.030 120 S CA 1.018 59.299 58.200 0.135 0.000 0.999 120 S CB -0.643 62.604 63.200 0.077 0.000 0.844 120 S HN 0.407 nan 8.310 nan 0.000 0.459 121 L N 1.105 122.354 121.223 0.045 0.000 2.046 121 L HA -0.066 4.274 4.340 0.000 0.000 0.208 121 L C 2.727 179.596 176.870 -0.003 0.000 1.077 121 L CA 1.099 55.951 54.840 0.020 0.000 0.747 121 L CB -0.703 41.360 42.059 0.006 0.000 0.896 121 L HN 0.248 nan 8.230 nan 0.000 0.432 122 V N -1.031 118.854 119.914 -0.049 0.000 2.469 122 V HA -0.300 3.820 4.120 0.000 0.000 0.251 122 V C 2.193 178.195 176.094 -0.154 0.000 1.064 122 V CA 1.507 63.732 62.300 -0.126 0.000 1.066 122 V CB -0.851 30.846 31.823 -0.209 0.000 0.667 122 V HN 0.479 nan 8.190 nan 0.000 0.461 123 H N -0.055 119.008 119.070 -0.012 0.000 2.556 123 H HA 0.192 4.749 4.556 0.000 0.000 0.268 123 H C 1.915 177.236 175.328 -0.012 0.000 0.996 123 H CA 0.848 56.886 56.048 -0.016 0.000 1.157 123 H CB 0.044 29.797 29.762 -0.015 0.000 1.355 123 H HN 0.542 nan 8.280 nan 0.000 0.597 124 G N 0.499 109.343 108.800 0.074 0.000 2.132 124 G HA2 -0.229 3.732 3.960 0.000 0.000 0.228 124 G HA3 -0.229 3.732 3.960 0.000 0.000 0.228 124 G C 0.457 175.382 174.900 0.042 0.000 1.000 124 G CA 0.142 45.268 45.100 0.044 0.000 0.693 124 G HN 0.658 nan 8.290 nan 0.000 0.515 125 A N 0.389 123.241 122.820 0.053 0.000 2.520 125 A HA 0.545 4.865 4.320 0.000 0.000 0.245 125 A C 0.946 178.540 177.584 0.016 0.000 1.072 125 A CA 0.158 52.218 52.037 0.037 0.000 0.761 125 A CB 0.228 19.255 19.000 0.045 0.000 1.004 125 A HN 0.357 nan 8.150 nan 0.000 0.499 126 R N 2.950 123.453 120.500 0.005 0.000 2.419 126 R HA 0.169 4.509 4.340 0.000 0.000 0.305 126 R C -0.332 175.959 176.300 -0.015 0.000 1.242 126 R CA -0.219 55.876 56.100 -0.009 0.000 1.105 126 R CB -0.235 30.053 30.300 -0.019 0.000 1.116 126 R HN 0.554 nan 8.270 nan 0.000 0.523 127 I N 2.985 123.548 120.570 -0.012 0.000 2.474 127 I HA 0.135 4.305 4.170 0.000 0.000 0.287 127 I C 0.494 176.594 176.117 -0.028 0.000 1.048 127 I CA -0.460 60.829 61.300 -0.017 0.000 1.383 127 I CB 1.307 39.300 38.000 -0.010 0.000 1.412 127 I HN 0.063 nan 8.210 nan 0.000 0.531 128 V N 6.747 126.638 119.914 -0.038 0.000 2.445 128 V HA 0.204 4.324 4.120 0.000 0.000 0.283 128 V C -0.085 175.976 176.094 -0.054 0.000 1.014 128 V CA -0.835 61.438 62.300 -0.046 0.000 0.852 128 V CB 1.415 33.205 31.823 -0.055 0.000 1.021 128 V HN 0.777 nan 8.190 nan 0.000 0.435 129 Q N 4.033 123.804 119.800 -0.048 0.000 2.296 129 Q HA 0.684 5.025 4.340 0.000 0.000 0.257 129 Q C -0.324 175.643 176.000 -0.056 0.000 0.942 129 Q CA -0.610 55.157 55.803 -0.061 0.000 0.939 129 Q CB 2.049 30.761 28.738 -0.043 0.000 1.198 129 Q HN 0.597 nan 8.270 nan 0.000 0.429 130 V N 0.062 119.931 119.914 -0.076 0.000 2.743 130 V HA 0.288 4.408 4.120 0.000 0.000 0.301 130 V C -0.005 176.059 176.094 -0.049 0.000 1.057 130 V CA -0.894 61.370 62.300 -0.061 0.000 1.006 130 V CB 1.193 32.974 31.823 -0.070 0.000 1.024 130 V HN 0.848 nan 8.190 nan 0.000 0.473 131 E N 3.132 123.317 120.200 -0.025 0.000 1.999 131 E HA 0.516 4.866 4.350 0.000 0.000 0.296 131 E C 0.486 177.085 176.600 -0.003 0.000 1.187 131 E CA 0.444 56.842 56.400 -0.003 0.000 1.229 131 E CB 0.009 29.711 29.700 0.003 0.000 1.131 131 E HN 1.050 nan 8.360 nan 0.000 0.478 132 G N 1.878 110.667 108.800 -0.018 0.000 2.588 132 G HA2 0.141 4.101 3.960 0.000 0.000 0.281 132 G HA3 0.141 4.101 3.960 0.000 0.000 0.281 132 G C -1.255 173.587 174.900 -0.097 0.000 1.223 132 G CA -0.846 44.237 45.100 -0.027 0.000 0.871 132 G HN 0.452 nan 8.290 nan 0.000 0.492 133 N N -1.603 117.014 118.700 -0.139 0.000 2.592 133 N HA 0.482 5.222 4.740 0.000 0.000 0.292 133 N C 0.477 175.813 175.510 -0.289 0.000 1.260 133 N CA -0.814 52.062 53.050 -0.291 0.000 0.910 133 N CB 1.639 40.087 38.487 -0.066 0.000 1.257 133 N HN 0.167 nan 8.380 nan 0.000 0.569 134 F N 0.369 120.102 119.950 -0.361 0.000 2.154 134 F HA -0.194 4.333 4.527 0.000 0.000 0.301 134 F C 2.010 177.739 175.800 -0.119 0.000 1.087 134 F CA 1.333 59.203 58.000 -0.218 0.000 1.274 134 F CB -0.332 38.564 39.000 -0.172 0.000 1.009 134 F HN 0.535 nan 8.300 nan 0.000 0.485 135 D N 0.069 120.520 120.400 0.086 0.000 2.144 135 D HA -0.160 4.480 4.640 0.000 0.000 0.199 135 D C 1.719 178.025 176.300 0.010 0.000 0.984 135 D CA 1.486 55.514 54.000 0.047 0.000 0.834 135 D CB -0.297 40.525 40.800 0.037 0.000 0.955 135 D HN 0.351 nan 8.370 nan 0.000 0.465 136 D N 0.896 121.282 120.400 -0.023 0.000 2.103 136 D HA -0.071 4.570 4.640 0.000 0.000 0.199 136 D C 2.129 178.401 176.300 -0.047 0.000 0.978 136 D CA 0.884 54.863 54.000 -0.034 0.000 0.829 136 D CB -0.221 40.550 40.800 -0.048 0.000 0.981 136 D HN 0.084 nan 8.370 nan 0.000 0.464 137 A N 1.866 124.632 122.820 -0.090 0.000 1.883 137 A HA -0.141 4.179 4.320 0.000 0.000 0.217 137 A C 2.160 179.720 177.584 -0.039 0.000 1.186 137 A CA 0.871 52.850 52.037 -0.097 0.000 0.624 137 A CB -0.752 18.132 19.000 -0.193 0.000 0.822 137 A HN 0.214 nan 8.150 nan 0.000 0.444 138 L N 0.231 121.451 121.223 -0.004 0.000 2.046 138 L HA -0.185 4.156 4.340 0.000 0.000 0.208 138 L C 2.527 179.406 176.870 0.016 0.000 1.077 138 L CA 2.572 57.428 54.840 0.026 0.000 0.747 138 L CB -0.992 41.100 42.059 0.055 0.000 0.896 138 L HN 0.636 nan 8.230 nan 0.000 0.432 139 R N 0.530 121.036 120.500 0.011 0.000 2.082 139 R HA -0.205 4.135 4.340 0.000 0.000 0.234 139 R C 2.264 178.571 176.300 0.012 0.000 1.136 139 R CA 2.388 58.495 56.100 0.011 0.000 0.935 139 R CB -0.543 29.762 30.300 0.008 0.000 0.842 139 R HN 0.478 nan 8.270 nan 0.000 0.430 140 L N -0.530 120.695 121.223 0.003 0.000 2.551 140 L HA 0.168 4.508 4.340 0.000 0.000 0.228 140 L C 1.877 178.752 176.870 0.009 0.000 1.153 140 L CA 1.260 56.105 54.840 0.008 0.000 0.851 140 L CB -0.758 41.299 42.059 -0.003 0.000 0.959 140 L HN -0.005 nan 8.230 nan 0.000 0.451 141 T N -0.727 113.830 114.554 0.004 0.000 2.812 141 T HA -0.171 4.180 4.350 0.000 0.000 0.264 141 T C 1.832 176.546 174.700 0.023 0.000 1.042 141 T CA 1.717 63.820 62.100 0.005 0.000 1.140 141 T CB -0.082 68.789 68.868 0.004 0.000 0.870 141 T HN 0.522 nan 8.240 nan 0.000 0.445 142 Q N 0.285 120.101 119.800 0.027 0.000 2.123 142 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 142 Q C 2.093 178.121 176.000 0.046 0.000 0.966 142 Q CA 0.846 56.669 55.803 0.034 0.000 0.845 142 Q CB 0.118 28.873 28.738 0.028 0.000 0.907 142 Q HN 0.153 nan 8.270 nan 0.000 0.439 143 K N 0.591 121.019 120.400 0.047 0.000 2.147 143 K HA -0.150 4.170 4.320 0.000 0.000 0.205 143 K C 2.038 178.706 176.600 0.114 0.000 1.049 143 K CA 0.595 56.921 56.287 0.066 0.000 0.936 143 K CB -0.350 32.185 32.500 0.058 0.000 0.722 143 K HN 0.218 nan 8.250 nan 0.000 0.446 144 L N 1.454 122.740 121.223 0.104 0.000 2.046 144 L HA -0.154 4.186 4.340 0.000 0.000 0.208 144 L C 2.229 179.217 176.870 0.196 0.000 1.077 144 L CA 2.182 57.111 54.840 0.148 0.000 0.747 144 L CB -0.991 41.084 42.059 0.026 0.000 0.896 144 L HN 0.328 nan 8.230 nan 0.000 0.432 145 T N -4.398 110.225 114.554 0.114 0.000 3.035 145 T HA -0.074 4.276 4.350 0.000 0.000 0.268 145 T C 1.509 176.265 174.700 0.093 0.000 1.109 145 T CA 1.148 63.308 62.100 0.101 0.000 1.119 145 T CB -0.346 68.560 68.868 0.063 0.000 0.900 145 T HN 0.511 nan 8.240 nan 0.000 0.503 146 E N 1.271 121.523 120.200 0.087 0.000 2.102 146 E HA 0.255 4.605 4.350 0.000 0.000 0.190 146 E C 2.456 179.069 176.600 0.022 0.000 0.971 146 E CA 0.730 57.159 56.400 0.048 0.000 0.821 146 E CB -0.119 29.603 29.700 0.036 0.000 0.777 146 E HN 0.628 nan 8.360 nan 0.000 0.460 147 A N 0.473 123.321 122.820 0.048 0.000 2.030 147 A HA 0.135 4.455 4.320 0.000 0.000 0.215 147 A C 0.447 177.798 177.584 -0.389 0.000 1.164 147 A CA 0.512 52.461 52.037 -0.146 0.000 0.697 147 A CB 0.112 19.036 19.000 -0.126 0.000 0.827 147 A HN 0.054 nan 8.150 nan 0.000 0.457 148 F N -1.951 118.002 119.950 0.005 0.000 2.611 148 F HA 0.485 5.013 4.527 0.001 0.000 0.324 148 F C -2.457 173.348 175.800 0.008 0.000 1.061 148 F CA -2.749 55.255 58.000 0.006 0.000 0.954 148 F CB 0.973 39.976 39.000 0.005 0.000 1.301 148 F HN -0.260 nan 8.300 nan 0.000 0.482 149 P HA 0.103 nan 4.420 nan 0.000 0.235 149 P C -1.088 176.274 177.300 0.104 0.000 1.720 149 P CA 0.489 63.655 63.100 0.110 0.000 1.003 149 P CB -0.267 31.486 31.700 0.088 0.000 1.968 150 V N 0.883 120.863 119.914 0.109 0.000 2.531 150 V HA 0.628 4.748 4.120 0.000 0.000 0.301 150 V C 0.268 176.401 176.094 0.064 0.000 1.034 150 V CA -1.270 61.076 62.300 0.077 0.000 0.865 150 V CB 1.945 33.812 31.823 0.073 0.000 0.995 150 V HN 0.193 nan 8.190 nan 0.000 0.424 151 A N 4.434 127.284 122.820 0.051 0.000 2.331 151 A HA 0.732 5.052 4.320 0.000 0.000 0.283 151 A C -0.625 176.985 177.584 0.043 0.000 1.142 151 A CA -0.361 51.705 52.037 0.050 0.000 0.812 151 A CB 0.652 19.681 19.000 0.050 0.000 1.074 151 A HN 0.867 nan 8.150 nan 0.000 0.497 152 L N 4.155 125.404 121.223 0.043 0.000 2.278 152 L HA 0.441 4.781 4.340 0.000 0.000 0.287 152 L C 0.370 177.260 176.870 0.033 0.000 1.072 152 L CA 0.233 55.093 54.840 0.035 0.000 0.819 152 L CB 1.170 43.248 42.059 0.032 0.000 1.176 152 L HN 0.627 nan 8.230 nan 0.000 0.435 153 V N 2.924 122.853 119.914 0.026 0.000 2.776 153 V HA 0.425 4.546 4.120 0.000 0.000 0.332 153 V C 0.283 176.385 176.094 0.012 0.000 1.201 153 V CA -0.709 61.603 62.300 0.020 0.000 1.401 153 V CB -0.823 31.007 31.823 0.010 0.000 1.552 153 V HN 0.832 nan 8.190 nan 0.000 0.605 154 N N 0.869 119.579 118.700 0.017 0.000 2.364 154 N HA 0.150 4.890 4.740 0.000 0.000 0.264 154 N C 1.533 177.053 175.510 0.016 0.000 1.263 154 N CA 0.309 53.369 53.050 0.017 0.000 0.959 154 N CB 1.030 39.531 38.487 0.023 0.000 1.204 154 N HN 0.394 nan 8.380 nan 0.000 0.550 155 S N -0.794 114.918 115.700 0.020 0.000 2.392 155 S HA -0.225 4.245 4.470 0.000 0.000 0.232 155 S C 1.709 176.324 174.600 0.025 0.000 1.041 155 S CA 1.843 60.059 58.200 0.026 0.000 1.026 155 S CB -1.338 61.882 63.200 0.033 0.000 0.845 155 S HN 0.638 nan 8.310 nan 0.000 0.465 156 V N -0.087 119.839 119.914 0.021 0.000 3.630 156 V HA 0.222 4.342 4.120 0.000 0.000 0.273 156 V C 0.695 176.785 176.094 -0.007 0.000 1.248 156 V CA 0.009 62.316 62.300 0.013 0.000 1.170 156 V CB -1.479 30.353 31.823 0.015 0.000 0.899 156 V HN 0.480 nan 8.190 nan 0.000 0.457 157 N N 3.227 121.924 118.700 -0.005 0.000 2.429 157 N HA 0.073 4.813 4.740 0.000 0.000 0.271 157 N C -0.848 174.628 175.510 -0.057 0.000 1.272 157 N CA -0.913 52.123 53.050 -0.023 0.000 0.921 157 N CB 1.548 40.042 38.487 0.012 0.000 1.128 157 N HN 0.268 nan 8.380 nan 0.000 0.481 158 P HA -0.183 nan 4.420 nan 0.000 0.217 158 P C 0.708 177.918 177.300 -0.150 0.000 1.148 158 P CA 1.447 64.444 63.100 -0.173 0.000 0.828 158 P CB 0.101 31.645 31.700 -0.259 0.000 0.783 159 H N -0.070 118.998 119.070 -0.003 0.000 2.395 159 H HA 0.081 4.637 4.556 0.000 0.000 0.299 159 H C 2.297 177.610 175.328 -0.025 0.000 1.070 159 H CA 0.948 56.989 56.048 -0.012 0.000 1.356 159 H CB -0.385 29.368 29.762 -0.015 0.000 1.401 159 H HN 0.204 nan 8.280 nan 0.000 0.524 160 R N 0.316 120.864 120.500 0.081 0.000 2.096 160 R HA -0.047 4.293 4.340 0.000 0.000 0.235 160 R C 2.460 178.779 176.300 0.031 0.000 1.127 160 R CA 0.770 56.889 56.100 0.032 0.000 0.968 160 R CB -0.109 30.201 30.300 0.017 0.000 0.861 160 R HN 0.233 nan 8.270 nan 0.000 0.440 161 L N 0.360 121.597 121.223 0.024 0.000 2.072 161 L HA -0.128 4.212 4.340 0.000 0.000 0.205 161 L C 2.143 179.002 176.870 -0.018 0.000 1.079 161 L CA 1.358 56.206 54.840 0.013 0.000 0.752 161 L CB -0.430 41.633 42.059 0.006 0.000 0.906 161 L HN 0.194 nan 8.230 nan 0.000 0.436 162 E N 0.387 120.586 120.200 -0.003 0.000 2.077 162 E HA -0.171 4.179 4.350 0.000 0.000 0.193 162 E C 2.237 178.805 176.600 -0.054 0.000 0.989 162 E CA 1.122 57.516 56.400 -0.011 0.000 0.800 162 E CB -0.337 29.400 29.700 0.061 0.000 0.746 162 E HN 0.548 nan 8.360 nan 0.000 0.452 163 G N 0.939 109.725 108.800 -0.024 0.000 2.422 163 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 163 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 163 G C 1.356 176.191 174.900 -0.109 0.000 1.140 163 G CA 0.346 45.417 45.100 -0.050 0.000 0.775 163 G HN 0.189 nan 8.290 nan 0.000 0.545 164 Q N -0.150 119.597 119.800 -0.088 0.000 2.435 164 Q HA 0.065 4.405 4.340 0.000 0.000 0.207 164 Q C 2.278 178.084 176.000 -0.324 0.000 0.956 164 Q CA 0.473 56.215 55.803 -0.102 0.000 0.917 164 Q CB 0.051 28.815 28.738 0.043 0.000 0.997 164 Q HN 0.427 nan 8.270 nan 0.000 0.497 165 K N 0.083 120.229 120.400 -0.424 0.000 2.148 165 K HA -0.110 4.210 4.320 0.000 0.000 0.204 165 K C 2.233 178.043 176.600 -1.318 0.000 1.050 165 K CA 1.638 57.475 56.287 -0.750 0.000 0.942 165 K CB -0.147 31.958 32.500 -0.658 0.000 0.724 165 K HN 0.310 nan 8.250 nan 0.000 0.446 166 T N 0.388 114.297 114.554 -1.076 0.000 2.849 166 T HA -0.173 4.177 4.350 0.000 0.000 0.270 166 T C 1.798 176.038 174.700 -0.767 0.000 1.066 166 T CA 0.908 62.354 62.100 -1.090 0.000 1.130 166 T CB -0.359 68.243 68.868 -0.443 0.000 0.864 166 T HN 0.194 nan 8.240 nan 0.000 0.481 167 L N 0.646 121.501 121.223 -0.613 0.000 2.042 167 L HA -0.000 4.340 4.340 0.000 0.000 0.210 167 L C 2.959 179.511 176.870 -0.531 0.000 1.076 167 L CA 1.578 56.146 54.840 -0.453 0.000 0.749 167 L CB -0.744 41.032 42.059 -0.473 0.000 0.893 167 L HN 0.403 nan 8.230 nan 0.000 0.432 168 A N -0.258 122.058 122.820 -0.840 0.000 1.898 168 A HA -0.200 4.120 4.320 0.000 0.000 0.216 168 A C 2.086 179.293 177.584 -0.629 0.000 1.181 168 A CA 1.553 53.022 52.037 -0.946 0.000 0.620 168 A CB -1.057 17.093 19.000 -1.416 0.000 0.819 168 A HN 0.524 nan 8.150 nan 0.000 0.442 169 F N -0.018 119.396 119.950 -0.894 0.000 2.120 169 F HA -0.243 4.285 4.527 0.001 0.000 0.300 169 F C 2.584 178.093 175.800 -0.485 0.000 1.095 169 F CA 1.335 58.648 58.000 -1.145 0.000 1.249 169 F CB -0.286 37.877 39.000 -1.396 0.000 0.995 169 F HN 0.322 nan 8.300 nan 0.000 0.480 170 E N 0.232 120.376 120.200 -0.092 0.000 2.106 170 E HA -0.158 4.193 4.350 0.000 0.000 0.192 170 E C 2.220 178.842 176.600 0.036 0.000 0.984 170 E CA 1.129 57.572 56.400 0.072 0.000 0.806 170 E CB -0.145 29.597 29.700 0.070 0.000 0.750 170 E HN 0.176 nan 8.360 nan 0.000 0.458 171 V N 0.740 120.637 119.914 -0.027 0.000 2.343 171 V HA -0.233 3.887 4.120 0.000 0.000 0.247 171 V C 2.278 178.402 176.094 0.050 0.000 1.051 171 V CA 1.333 63.639 62.300 0.011 0.000 1.036 171 V CB -0.349 31.501 31.823 0.045 0.000 0.654 171 V HN 0.140 nan 8.190 nan 0.000 0.451 172 V N 0.018 119.988 119.914 0.094 0.000 2.358 172 V HA -0.212 3.909 4.120 0.000 0.000 0.246 172 V C 2.293 178.491 176.094 0.172 0.000 1.047 172 V CA 1.989 64.394 62.300 0.174 0.000 1.035 172 V CB -0.730 31.283 31.823 0.318 0.000 0.658 172 V HN 0.531 nan 8.190 nan 0.000 0.452 173 D N -0.134 120.390 120.400 0.207 0.000 2.158 173 D HA -0.229 4.412 4.640 0.000 0.000 0.197 173 D C 2.143 178.508 176.300 0.107 0.000 0.995 173 D CA 1.791 55.908 54.000 0.195 0.000 0.846 173 D CB 0.007 40.945 40.800 0.231 0.000 0.941 173 D HN 0.642 nan 8.370 nan 0.000 0.456 174 E N -0.085 120.161 120.200 0.077 0.000 2.122 174 E HA 0.001 4.351 4.350 0.000 0.000 0.190 174 E C 2.162 178.761 176.600 -0.001 0.000 0.977 174 E CA 0.121 56.544 56.400 0.039 0.000 0.820 174 E CB 0.134 29.855 29.700 0.035 0.000 0.770 174 E HN 0.172 nan 8.360 nan 0.000 0.462 175 L N -0.799 120.405 121.223 -0.032 0.000 2.418 175 L HA 0.195 4.535 4.340 0.000 0.000 0.218 175 L C 1.756 178.606 176.870 -0.034 0.000 1.125 175 L CA 0.642 55.430 54.840 -0.087 0.000 0.835 175 L CB 0.136 42.095 42.059 -0.167 0.000 0.953 175 L HN 0.509 nan 8.230 nan 0.000 0.454 176 G N -0.164 108.643 108.800 0.012 0.000 2.268 176 G HA2 -0.284 3.676 3.960 0.000 0.000 0.240 176 G HA3 -0.284 3.676 3.960 0.000 0.000 0.240 176 G C -0.015 174.902 174.900 0.028 0.000 1.010 176 G CA 0.395 45.509 45.100 0.022 0.000 0.618 176 G HN 0.407 nan 8.290 nan 0.000 0.516 177 D N -0.668 119.742 120.400 0.017 0.000 2.622 177 D HA 0.689 5.329 4.640 0.000 0.000 0.255 177 D C 0.193 176.502 176.300 0.014 0.000 1.246 177 D CA 0.578 54.590 54.000 0.020 0.000 0.795 177 D CB 0.961 41.745 40.800 -0.026 0.000 1.369 177 D HN 0.901 nan 8.370 nan 0.000 0.425 178 A N 1.611 124.450 122.820 0.031 0.000 2.386 178 A HA 0.570 4.890 4.320 0.000 0.000 0.248 178 A C -2.164 175.320 177.584 -0.167 0.000 1.082 178 A CA -0.629 51.401 52.037 -0.012 0.000 0.789 178 A CB -0.128 18.823 19.000 -0.081 0.000 1.025 178 A HN 0.447 nan 8.150 nan 0.000 0.490 179 P HA 0.143 nan 4.420 nan 0.000 0.277 179 P C 0.137 177.282 177.300 -0.257 0.000 1.271 179 P CA -0.126 62.849 63.100 -0.208 0.000 0.795 179 P CB 0.514 32.152 31.700 -0.104 0.000 1.101 180 H N -0.999 118.028 119.070 -0.071 0.000 2.403 180 H HA 0.036 4.592 4.556 0.000 0.000 0.298 180 H C 0.156 175.210 175.328 -0.457 0.000 1.059 180 H CA 1.516 57.410 56.048 -0.257 0.000 1.363 180 H CB -0.069 29.566 29.762 -0.212 0.000 1.410 180 H HN 0.426 nan 8.280 nan 0.000 0.528 181 Y N -1.098 119.275 120.300 0.122 0.000 2.524 181 Y HA 0.356 4.906 4.550 0.001 0.000 0.347 181 Y C -0.375 175.606 175.900 0.135 0.000 1.005 181 Y CA -0.908 57.255 58.100 0.104 0.000 1.025 181 Y CB 1.919 40.445 38.460 0.110 0.000 1.275 181 Y HN 0.018 nan 8.280 nan 0.000 0.460 182 H N 1.188 120.386 119.070 0.214 0.000 3.092 182 H HA 0.750 5.306 4.556 0.000 0.000 0.308 182 H C -1.236 174.203 175.328 0.184 0.000 1.047 182 H CA -0.695 55.475 56.048 0.204 0.000 1.466 182 H CB 0.566 30.475 29.762 0.245 0.000 1.597 182 H HN 0.915 nan 8.280 nan 0.000 0.512 183 A N 5.141 128.225 122.820 0.439 0.000 2.304 183 A HA 0.697 5.017 4.320 0.000 0.000 0.301 183 A C -0.684 177.054 177.584 0.257 0.000 1.132 183 A CA -0.462 51.784 52.037 0.348 0.000 0.819 183 A CB 0.407 19.611 19.000 0.341 0.000 1.094 183 A HN 0.712 nan 8.150 nan 0.000 0.492 184 L N -1.265 120.053 121.223 0.158 0.000 2.775 184 L HA 0.731 5.071 4.340 0.000 0.000 0.263 184 L C -3.253 173.640 176.870 0.039 0.000 1.017 184 L CA -2.247 52.601 54.840 0.013 0.000 0.891 184 L CB 1.663 43.555 42.059 -0.279 0.000 1.482 184 L HN 0.328 nan 8.230 nan 0.000 0.410 185 P HA 0.377 nan 4.420 nan 0.000 0.274 185 P C -1.220 176.059 177.300 -0.036 0.000 1.237 185 P CA -0.342 62.779 63.100 0.035 0.000 0.793 185 P CB 1.321 33.055 31.700 0.057 0.000 0.977 186 V N 1.596 121.494 119.914 -0.026 0.000 2.447 186 V HA 0.507 4.627 4.120 0.000 0.000 0.292 186 V C 0.762 176.823 176.094 -0.055 0.000 1.021 186 V CA 0.025 62.280 62.300 -0.075 0.000 0.850 186 V CB 1.044 32.787 31.823 -0.133 0.000 1.005 186 V HN 0.811 nan 8.190 nan 0.000 0.426 187 G N 2.565 111.347 108.800 -0.030 0.000 2.495 187 G HA2 0.056 4.016 3.960 0.000 0.000 0.219 187 G HA3 0.056 4.016 3.960 0.000 0.000 0.219 187 G C 0.750 175.626 174.900 -0.041 0.000 1.875 187 G CA 0.110 45.198 45.100 -0.021 0.000 0.757 187 G HN 0.511 nan 8.290 nan 0.000 0.682 188 N N 1.043 119.740 118.700 -0.005 0.000 2.461 188 N HA 0.159 4.899 4.740 0.000 0.000 0.188 188 N C 1.460 176.961 175.510 -0.016 0.000 1.134 188 N CA 0.882 53.930 53.050 -0.003 0.000 0.878 188 N CB 0.678 39.182 38.487 0.027 0.000 0.972 188 N HN 0.560 nan 8.380 nan 0.000 0.456 189 A N -0.577 122.220 122.820 -0.039 0.000 2.979 189 A HA -0.195 4.125 4.320 0.000 0.000 0.260 189 A C 1.689 179.259 177.584 -0.024 0.000 1.282 189 A CA 1.319 53.317 52.037 -0.065 0.000 0.971 189 A CB -2.210 16.728 19.000 -0.104 0.000 1.124 189 A HN 0.411 nan 8.150 nan 0.000 0.826 190 G N -0.544 108.268 108.800 0.021 0.000 2.448 190 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 190 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 190 G C 1.143 176.068 174.900 0.043 0.000 1.135 190 G CA 1.443 46.571 45.100 0.046 0.000 0.784 190 G HN 0.700 nan 8.290 nan 0.000 0.543 191 N N 0.558 119.264 118.700 0.011 0.000 2.173 191 N HA 0.013 4.753 4.740 0.000 0.000 0.184 191 N C 2.078 177.478 175.510 -0.183 0.000 1.025 191 N CA 0.752 53.734 53.050 -0.114 0.000 0.852 191 N CB -0.253 37.980 38.487 -0.423 0.000 0.998 191 N HN 0.304 nan 8.380 nan 0.000 0.427 192 I N 0.047 120.470 120.570 -0.245 0.000 2.361 192 I HA -0.252 3.918 4.170 0.000 0.000 0.251 192 I C 1.265 177.361 176.117 -0.035 0.000 1.133 192 I CA 1.184 62.337 61.300 -0.246 0.000 1.413 192 I CB -0.265 37.602 38.000 -0.222 0.000 1.073 192 I HN 0.152 nan 8.210 nan 0.000 0.424 193 T N 1.081 115.637 114.554 0.002 0.000 2.737 193 T HA -0.090 4.260 4.350 0.000 0.000 0.265 193 T C 1.993 176.756 174.700 0.105 0.000 1.038 193 T CA 1.360 63.508 62.100 0.079 0.000 1.144 193 T CB -0.427 68.474 68.868 0.055 0.000 0.866 193 T HN 0.550 nan 8.240 nan 0.000 0.434 194 A N 1.369 124.224 122.820 0.058 0.000 1.883 194 A HA -0.211 4.109 4.320 0.000 0.000 0.217 194 A C 1.998 179.562 177.584 -0.033 0.000 1.186 194 A CA 2.046 54.084 52.037 0.001 0.000 0.624 194 A CB -1.011 17.980 19.000 -0.014 0.000 0.822 194 A HN 0.535 nan 8.150 nan 0.000 0.444 195 H N -1.982 116.996 119.070 -0.152 0.000 2.289 195 H HA -0.195 4.361 4.556 0.001 0.000 0.296 195 H C 1.838 177.192 175.328 0.043 0.000 1.091 195 H CA 1.883 57.825 56.048 -0.177 0.000 1.274 195 H CB -0.430 29.220 29.762 -0.186 0.000 1.364 195 H HN 0.748 nan 8.280 nan 0.000 0.490 196 W N 0.879 122.240 121.300 0.101 0.000 2.335 196 W HA -0.250 4.411 4.660 0.001 0.000 0.311 196 W C 1.862 178.433 176.519 0.088 0.000 1.213 196 W CA 1.287 58.711 57.345 0.133 0.000 1.274 196 W CB -0.151 29.346 29.460 0.062 0.000 1.148 196 W HN 0.221 nan 8.180 nan 0.000 0.498 197 M N 0.466 120.062 119.600 -0.006 0.000 2.202 197 M HA -0.145 4.335 4.480 0.000 0.000 0.262 197 M C 2.309 178.525 176.300 -0.140 0.000 1.063 197 M CA 1.958 57.177 55.300 -0.136 0.000 1.097 197 M CB -1.176 31.395 32.600 -0.048 0.000 1.382 197 M HN 0.069 nan 8.290 nan 0.000 0.413 198 G N -0.937 107.743 108.800 -0.201 0.000 2.403 198 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 198 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 198 G C 1.268 176.132 174.900 -0.059 0.000 1.154 198 G CA 0.483 45.419 45.100 -0.274 0.000 0.784 198 G HN 0.401 nan 8.290 nan 0.000 0.538 199 Y N 1.547 121.797 120.300 -0.083 0.000 2.163 199 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 199 Y C 2.918 178.739 175.900 -0.131 0.000 1.136 199 Y CA 1.580 59.649 58.100 -0.052 0.000 1.147 199 Y CB 0.122 38.580 38.460 -0.004 0.000 0.987 199 Y HN 0.243 nan 8.280 nan 0.000 0.509 200 K N -0.119 120.114 120.400 -0.278 0.000 2.432 200 K HA 0.111 4.431 4.320 0.000 0.000 0.196 200 K C 1.871 178.442 176.600 -0.048 0.000 1.038 200 K CA 0.883 56.985 56.287 -0.309 0.000 0.986 200 K CB -0.112 31.985 32.500 -0.673 0.000 0.782 200 K HN 0.170 nan 8.250 nan 0.000 0.485 201 A N 0.785 123.626 122.820 0.035 0.000 1.898 201 A HA -0.054 4.266 4.320 0.000 0.000 0.214 201 A C 1.619 179.303 177.584 0.168 0.000 1.183 201 A CA 0.604 52.708 52.037 0.112 0.000 0.622 201 A CB -0.598 18.523 19.000 0.202 0.000 0.824 201 A HN 0.334 nan 8.150 nan 0.000 0.444 202 Y N -0.553 119.761 120.300 0.023 0.000 2.373 202 Y HA -0.106 4.444 4.550 0.001 0.000 0.293 202 Y C 2.374 178.281 175.900 0.012 0.000 1.129 202 Y CA 1.182 59.258 58.100 -0.040 0.000 1.226 202 Y CB -0.368 38.104 38.460 0.020 0.000 1.000 202 Y HN 0.606 nan 8.280 nan 0.000 0.549 203 H N -0.771 118.358 119.070 0.099 0.000 2.395 203 H HA -0.006 4.550 4.556 0.000 0.000 0.299 203 H C 1.994 177.308 175.328 -0.024 0.000 1.070 203 H CA 1.224 57.287 56.048 0.024 0.000 1.356 203 H CB 0.072 29.837 29.762 0.004 0.000 1.401 203 H HN 0.277 nan 8.280 nan 0.000 0.524 204 A N 0.882 123.771 122.820 0.114 0.000 2.066 204 A HA 0.020 4.341 4.320 0.000 0.000 0.218 204 A C 2.540 180.090 177.584 -0.058 0.000 1.157 204 A CA 0.549 52.612 52.037 0.042 0.000 0.670 204 A CB -0.446 18.581 19.000 0.045 0.000 0.804 204 A HN 0.423 nan 8.150 nan 0.000 0.453 205 L N -2.075 119.086 121.223 -0.103 0.000 2.477 205 L HA 0.206 4.546 4.340 0.000 0.000 0.220 205 L C 1.840 178.592 176.870 -0.196 0.000 1.106 205 L CA 0.680 55.421 54.840 -0.165 0.000 0.851 205 L CB -0.051 41.855 42.059 -0.255 0.000 0.994 205 L HN 0.551 nan 8.230 nan 0.000 0.462 206 G N 0.076 108.748 108.800 -0.214 0.000 2.194 206 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 206 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 206 G C 1.043 175.821 174.900 -0.203 0.000 0.987 206 G CA 0.373 45.345 45.100 -0.214 0.000 0.635 206 G HN 0.280 nan 8.290 nan 0.000 0.520 207 K N 0.346 120.585 120.400 -0.268 0.000 2.148 207 K HA 0.355 4.675 4.320 0.000 0.000 0.204 207 K C 1.355 177.911 176.600 -0.072 0.000 1.050 207 K CA 1.127 57.246 56.287 -0.279 0.000 0.942 207 K CB 0.076 32.123 32.500 -0.755 0.000 0.724 207 K HN 0.663 nan 8.250 nan 0.000 0.446 208 A N 1.064 123.882 122.820 -0.003 0.000 2.287 208 A HA 0.229 4.549 4.320 0.000 0.000 0.317 208 A C 0.486 178.077 177.584 0.012 0.000 1.220 208 A CA -0.565 51.538 52.037 0.109 0.000 0.835 208 A CB 1.315 20.486 19.000 0.284 0.000 1.180 208 A HN -0.053 nan 8.150 nan 0.000 0.500 209 K N 1.696 122.105 120.400 0.016 0.000 2.002 209 K HA -0.103 4.217 4.320 0.000 0.000 0.209 209 K C 1.130 177.783 176.600 0.090 0.000 1.048 209 K CA 2.055 58.338 56.287 -0.007 0.000 0.930 209 K CB -0.073 32.426 32.500 -0.003 0.000 0.714 209 K HN 0.867 nan 8.250 nan 0.000 0.438 210 R N -1.174 119.404 120.500 0.130 0.000 3.029 210 R HA 0.547 4.887 4.340 0.000 0.000 0.239 210 R C -0.895 175.498 176.300 0.155 0.000 1.351 210 R CA -0.943 55.259 56.100 0.170 0.000 1.052 210 R CB 0.611 30.941 30.300 0.049 0.000 1.354 210 R HN -0.052 nan 8.270 nan 0.000 0.499 211 L N 1.494 122.753 121.223 0.059 0.000 2.341 211 L HA 0.556 4.896 4.340 0.000 0.000 0.278 211 L C -2.111 174.773 176.870 0.023 0.000 1.005 211 L CA -2.316 52.551 54.840 0.046 0.000 0.818 211 L CB 2.115 44.226 42.059 0.087 0.000 1.259 211 L HN 0.592 nan 8.230 nan 0.000 0.418 212 P HA 0.249 nan 4.420 nan 0.000 0.276 212 P C -1.119 176.130 177.300 -0.085 0.000 1.252 212 P CA -0.702 62.304 63.100 -0.157 0.000 0.802 212 P CB 0.929 32.417 31.700 -0.354 0.000 1.035 213 R N 1.408 121.820 120.500 -0.146 0.000 2.196 213 R HA 0.352 4.692 4.340 0.000 0.000 0.340 213 R C 0.132 176.399 176.300 -0.054 0.000 1.043 213 R CA -0.696 55.316 56.100 -0.147 0.000 0.883 213 R CB 0.392 30.618 30.300 -0.124 0.000 1.078 213 R HN 0.418 nan 8.270 nan 0.000 0.462 214 M N 4.891 124.387 119.600 -0.174 0.000 2.251 214 M HA 0.099 4.579 4.480 0.000 0.000 0.346 214 M C -0.214 176.010 176.300 -0.127 0.000 1.499 214 M CA 0.260 55.489 55.300 -0.118 0.000 1.128 214 M CB -0.100 32.363 32.600 -0.228 0.000 1.809 214 M HN 0.446 nan 8.290 nan 0.000 0.464 215 L N 3.776 124.978 121.223 -0.035 0.000 2.314 215 L HA 0.458 4.799 4.340 0.000 0.000 0.275 215 L C 0.877 177.541 176.870 -0.344 0.000 1.068 215 L CA -0.621 54.130 54.840 -0.149 0.000 0.894 215 L CB 0.518 42.683 42.059 0.177 0.000 1.275 215 L HN 0.772 nan 8.230 nan 0.000 0.432 216 G N 1.989 110.459 108.800 -0.549 0.000 2.377 216 G HA2 0.638 4.598 3.960 0.000 0.000 0.299 216 G HA3 0.638 4.598 3.960 0.000 0.000 0.299 216 G C -1.059 173.378 174.900 -0.773 0.000 1.150 216 G CA -0.172 44.650 45.100 -0.463 0.000 0.847 216 G HN 0.254 nan 8.290 nan 0.000 0.501 217 F N -0.308 119.593 119.950 -0.081 0.000 2.565 217 F HA 0.499 5.026 4.527 0.001 0.000 0.313 217 F C 0.344 176.106 175.800 -0.064 0.000 1.091 217 F CA -0.749 57.213 58.000 -0.062 0.000 0.915 217 F CB 2.439 41.418 39.000 -0.034 0.000 1.208 217 F HN 0.311 nan 8.300 nan 0.000 0.453 218 Q N 1.049 120.910 119.800 0.102 0.000 2.458 218 Q HA 0.792 5.132 4.340 0.000 0.000 0.282 218 Q C -0.884 175.145 176.000 0.048 0.000 1.106 218 Q CA -1.514 54.309 55.803 0.033 0.000 0.814 218 Q CB 2.711 31.422 28.738 -0.046 0.000 1.425 218 Q HN 0.780 nan 8.270 nan 0.000 0.437 219 A N 0.578 123.412 122.820 0.023 0.000 2.440 219 A HA 0.431 4.751 4.320 0.000 0.000 0.251 219 A C 1.014 178.603 177.584 0.009 0.000 1.089 219 A CA 0.540 52.589 52.037 0.020 0.000 0.779 219 A CB 0.303 19.308 19.000 0.008 0.000 1.022 219 A HN 0.912 nan 8.150 nan 0.000 0.492 220 A N 2.664 125.492 122.820 0.013 0.000 1.948 220 A HA -0.027 4.293 4.320 0.000 0.000 0.220 220 A C 2.027 179.610 177.584 -0.001 0.000 1.177 220 A CA 2.240 54.280 52.037 0.006 0.000 0.636 220 A CB -0.950 18.054 19.000 0.007 0.000 0.815 220 A HN 1.494 nan 8.150 nan 0.000 0.449 221 G N -2.075 106.724 108.800 -0.002 0.000 2.920 221 G HA2 0.366 4.326 3.960 0.000 0.000 0.208 221 G HA3 0.366 4.326 3.960 0.000 0.000 0.208 221 G C 0.474 175.368 174.900 -0.009 0.000 1.159 221 G CA 0.868 45.965 45.100 -0.004 0.000 0.784 221 G HN 1.232 nan 8.290 nan 0.000 0.535 222 A N -0.294 122.517 122.820 -0.015 0.000 3.448 222 A HA 0.699 5.019 4.320 0.000 0.000 0.232 222 A C 0.262 177.818 177.584 -0.046 0.000 1.018 222 A CA 0.301 52.322 52.037 -0.027 0.000 0.996 222 A CB 0.186 19.171 19.000 -0.026 0.000 1.283 222 A HN 0.736 nan 8.150 nan 0.000 0.586 223 A N 1.695 124.487 122.820 -0.047 0.000 3.150 223 A HA 0.654 4.974 4.320 0.000 0.000 0.328 223 A C -1.305 176.217 177.584 -0.102 0.000 1.104 223 A CA -1.120 50.871 52.037 -0.077 0.000 0.937 223 A CB 0.174 19.145 19.000 -0.049 0.000 1.073 223 A HN 0.310 nan 8.150 nan 0.000 0.497 224 P HA -0.147 nan 4.420 nan 0.000 0.217 224 P C 1.375 178.469 177.300 -0.343 0.000 1.151 224 P CA 0.834 63.838 63.100 -0.161 0.000 0.828 224 P CB 0.204 31.800 31.700 -0.173 0.000 0.788 225 L N -0.912 119.994 121.223 -0.528 0.000 2.291 225 L HA -0.057 4.283 4.340 0.000 0.000 0.214 225 L C 2.527 179.250 176.870 -0.246 0.000 1.120 225 L CA 0.760 55.260 54.840 -0.567 0.000 0.799 225 L CB -0.472 41.239 42.059 -0.580 0.000 0.925 225 L HN -0.158 nan 8.230 nan 0.000 0.446 226 V N -0.537 119.275 119.914 -0.170 0.000 2.599 226 V HA -0.143 3.977 4.120 0.000 0.000 0.245 226 V C 2.134 178.205 176.094 -0.038 0.000 1.046 226 V CA 1.011 63.254 62.300 -0.095 0.000 1.065 226 V CB -0.064 31.714 31.823 -0.075 0.000 0.703 226 V HN 0.321 nan 8.190 nan 0.000 0.464 227 L N 0.521 121.733 121.223 -0.019 0.000 2.240 227 L HA 0.239 4.579 4.340 0.000 0.000 0.211 227 L C 1.811 178.728 176.870 0.078 0.000 1.106 227 L CA 1.110 55.966 54.840 0.027 0.000 0.793 227 L CB -0.557 41.523 42.059 0.035 0.000 0.927 227 L HN 0.570 nan 8.230 nan 0.000 0.446 228 G N 1.326 110.208 108.800 0.136 0.000 2.132 228 G HA2 -0.255 3.706 3.960 0.000 0.000 0.228 228 G HA3 -0.255 3.706 3.960 0.000 0.000 0.228 228 G C 0.164 175.284 174.900 0.366 0.000 1.000 228 G CA 0.281 45.546 45.100 0.274 0.000 0.693 228 G HN 0.541 nan 8.290 nan 0.000 0.515 229 R N -1.855 118.896 120.500 0.418 0.000 2.634 229 R HA 0.568 4.908 4.340 0.000 0.000 0.263 229 R C -3.422 173.128 176.300 0.418 0.000 1.060 229 R CA -1.895 54.415 56.100 0.351 0.000 0.898 229 R CB 0.585 30.969 30.300 0.141 0.000 1.253 229 R HN 0.017 nan 8.270 nan 0.000 0.461 230 P HA -0.029 nan 4.420 nan 0.000 0.269 230 P C -0.729 176.658 177.300 0.144 0.000 1.211 230 P CA -0.337 62.939 63.100 0.295 0.000 0.781 230 P CB 0.522 32.333 31.700 0.185 0.000 0.877 231 V N 1.118 121.089 119.914 0.095 0.000 2.326 231 V HA 0.260 4.380 4.120 0.000 0.000 0.281 231 V C 1.514 177.626 176.094 0.030 0.000 1.015 231 V CA 0.289 62.617 62.300 0.047 0.000 0.823 231 V CB 0.064 31.899 31.823 0.020 0.000 1.009 231 V HN 0.690 nan 8.190 nan 0.000 0.436 232 E N 4.389 124.606 120.200 0.027 0.000 2.048 232 E HA -0.247 4.103 4.350 0.000 0.000 0.202 232 E C 1.606 178.209 176.600 0.005 0.000 1.021 232 E CA 1.978 58.389 56.400 0.017 0.000 0.825 232 E CB -0.012 29.699 29.700 0.018 0.000 0.756 232 E HN 0.648 nan 8.360 nan 0.000 0.454 233 R N 1.096 121.599 120.500 0.004 0.000 2.587 233 R HA 0.238 4.578 4.340 0.000 0.000 0.283 233 R C -2.699 173.597 176.300 -0.007 0.000 1.472 233 R CA -1.908 54.191 56.100 -0.003 0.000 1.578 233 R CB 1.214 31.517 30.300 0.005 0.000 1.130 233 R HN 0.242 nan 8.270 nan 0.000 0.602 234 P HA 0.022 nan 4.420 nan 0.000 0.268 234 P C -1.120 176.170 177.300 -0.016 0.000 1.205 234 P CA 0.325 63.415 63.100 -0.018 0.000 0.771 234 P CB 1.078 32.761 31.700 -0.029 0.000 0.858 235 E N 0.475 120.668 120.200 -0.011 0.000 2.308 235 E HA 0.606 4.956 4.350 0.000 0.000 0.275 235 E C -0.851 175.745 176.600 -0.008 0.000 0.890 235 E CA -0.735 55.661 56.400 -0.008 0.000 0.754 235 E CB 2.374 32.071 29.700 -0.004 0.000 1.207 235 E HN 0.462 nan 8.360 nan 0.000 0.426 236 T N 0.253 114.802 114.554 -0.008 0.000 2.983 236 T HA 0.099 4.449 4.350 0.000 0.000 0.357 236 T C -0.497 174.195 174.700 -0.013 0.000 1.830 236 T CA -0.608 61.487 62.100 -0.008 0.000 1.080 236 T CB 0.497 69.360 68.868 -0.007 0.000 1.675 236 T HN 0.449 nan 8.240 nan 0.000 0.497 237 L N 1.797 123.008 121.223 -0.020 0.000 2.376 237 L HA 0.660 5.000 4.340 0.000 0.000 0.219 237 L C 1.509 178.354 176.870 -0.041 0.000 1.133 237 L CA 1.406 56.226 54.840 -0.033 0.000 0.816 237 L CB -0.670 41.359 42.059 -0.049 0.000 0.933 237 L HN 0.630 nan 8.230 nan 0.000 0.449 238 A N -0.040 122.762 122.820 -0.030 0.000 3.004 238 A HA 0.362 4.682 4.320 0.000 0.000 0.286 238 A C 1.432 179.011 177.584 -0.008 0.000 1.632 238 A CA 0.069 52.092 52.037 -0.023 0.000 1.339 238 A CB -1.035 17.961 19.000 -0.007 0.000 1.136 238 A HN 0.392 nan 8.150 nan 0.000 0.577 239 T N 1.296 115.845 114.554 -0.008 0.000 2.721 239 T HA -0.274 4.076 4.350 0.000 0.000 0.268 239 T C 2.234 176.939 174.700 0.009 0.000 1.038 239 T CA 2.098 64.200 62.100 0.002 0.000 1.145 239 T CB -0.180 68.693 68.868 0.009 0.000 0.858 239 T HN 0.831 nan 8.240 nan 0.000 0.459 240 A N 1.536 124.365 122.820 0.016 0.000 1.978 240 A HA -0.010 4.310 4.320 0.000 0.000 0.220 240 A C 2.022 179.624 177.584 0.029 0.000 1.170 240 A CA 1.417 53.470 52.037 0.028 0.000 0.636 240 A CB -0.745 18.283 19.000 0.047 0.000 0.810 240 A HN 0.787 nan 8.150 nan 0.000 0.448 241 I N -4.621 115.961 120.570 0.021 0.000 3.877 241 I HA 0.362 4.532 4.170 0.000 0.000 0.332 241 I C 0.758 176.870 176.117 -0.009 0.000 1.525 241 I CA -0.364 60.943 61.300 0.011 0.000 1.146 241 I CB 0.196 38.205 38.000 0.016 0.000 1.137 241 I HN 0.056 nan 8.210 nan 0.000 0.424 242 R N 2.821 123.314 120.500 -0.011 0.000 4.556 242 R HA 0.353 4.693 4.340 0.000 0.000 0.197 242 R C -0.791 175.488 176.300 -0.036 0.000 1.791 242 R CA -0.197 55.890 56.100 -0.022 0.000 1.526 242 R CB 0.063 30.352 30.300 -0.019 0.000 1.410 242 R HN 0.303 nan 8.270 nan 0.000 0.826 243 I N 0.718 121.265 120.570 -0.038 0.000 2.433 243 I HA 0.252 4.423 4.170 0.000 0.000 0.292 243 I C 1.190 177.281 176.117 -0.043 0.000 1.001 243 I CA -0.617 60.657 61.300 -0.044 0.000 1.119 243 I CB 1.588 39.565 38.000 -0.037 0.000 1.289 243 I HN 0.405 nan 8.210 nan 0.000 0.438 244 G N 4.202 112.985 108.800 -0.029 0.000 2.796 244 G HA2 -0.069 3.891 3.960 0.000 0.000 0.210 244 G HA3 -0.069 3.891 3.960 0.000 0.000 0.210 244 G C 0.469 175.401 174.900 0.055 0.000 1.146 244 G CA 0.162 45.261 45.100 -0.001 0.000 0.779 244 G HN 0.549 nan 8.290 nan 0.000 0.535 245 N N 0.820 119.561 118.700 0.068 0.000 2.707 245 N HA 0.299 5.039 4.740 0.000 0.000 0.249 245 N C -2.846 172.753 175.510 0.149 0.000 1.299 245 N CA -1.463 51.698 53.050 0.184 0.000 0.769 245 N CB 1.665 40.249 38.487 0.161 0.000 1.236 245 N HN -0.104 nan 8.380 nan 0.000 0.524 246 P HA 0.012 nan 4.420 nan 0.000 0.261 246 P C 0.455 177.839 177.300 0.139 0.000 1.183 246 P CA 0.039 63.163 63.100 0.039 0.000 0.761 246 P CB 1.122 32.747 31.700 -0.126 0.000 0.785 247 A N 3.633 126.507 122.820 0.089 0.000 2.121 247 A HA -0.056 4.264 4.320 0.000 0.000 0.218 247 A C 1.551 179.196 177.584 0.101 0.000 1.154 247 A CA 1.082 53.175 52.037 0.092 0.000 0.679 247 A CB -0.428 18.608 19.000 0.059 0.000 0.795 247 A HN 0.533 nan 8.150 nan 0.000 0.458 248 S N -0.975 114.781 115.700 0.093 0.000 2.525 248 S HA 0.089 4.559 4.470 0.000 0.000 0.242 248 S C 0.607 175.281 174.600 0.124 0.000 1.164 248 S CA -0.811 57.443 58.200 0.090 0.000 1.154 248 S CB -0.290 62.938 63.200 0.047 0.000 0.875 248 S HN 0.648 nan 8.310 nan 0.000 0.482 249 W N 2.765 124.058 121.300 -0.012 0.000 2.311 249 W HA -0.233 4.427 4.660 0.000 0.000 0.326 249 W C 1.619 178.127 176.519 -0.019 0.000 1.239 249 W CA 1.784 59.117 57.345 -0.019 0.000 1.258 249 W CB -0.722 28.728 29.460 -0.017 0.000 1.165 249 W HN 0.488 nan 8.180 nan 0.000 0.466 250 Q N -0.825 119.183 119.800 0.347 0.000 2.045 250 Q HA -0.187 4.154 4.340 0.000 0.000 0.206 250 Q C 2.457 178.537 176.000 0.134 0.000 0.991 250 Q CA 2.195 58.120 55.803 0.203 0.000 0.851 250 Q CB -1.086 27.719 28.738 0.111 0.000 0.911 250 Q HN 0.377 nan 8.270 nan 0.000 0.418 251 G N 0.387 109.251 108.800 0.106 0.000 2.442 251 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 251 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 251 G C 1.443 176.374 174.900 0.051 0.000 1.141 251 G CA 0.973 46.122 45.100 0.081 0.000 0.763 251 G HN 0.444 nan 8.290 nan 0.000 0.554 252 A N 0.061 122.890 122.820 0.015 0.000 1.898 252 A HA 0.123 4.443 4.320 0.000 0.000 0.216 252 A C 2.605 180.143 177.584 -0.078 0.000 1.181 252 A CA 1.744 53.743 52.037 -0.064 0.000 0.620 252 A CB -0.568 18.349 19.000 -0.137 0.000 0.819 252 A HN 0.257 nan 8.150 nan 0.000 0.442 253 V N 0.056 119.963 119.914 -0.012 0.000 2.343 253 V HA -0.259 3.861 4.120 0.000 0.000 0.247 253 V C 3.299 179.376 176.094 -0.030 0.000 1.051 253 V CA 2.535 64.834 62.300 -0.002 0.000 1.036 253 V CB -1.560 30.329 31.823 0.111 0.000 0.654 253 V HN 0.729 nan 8.190 nan 0.000 0.451 254 R N 0.264 120.768 120.500 0.007 0.000 2.073 254 R HA -0.038 4.302 4.340 0.000 0.000 0.234 254 R C 2.354 178.609 176.300 -0.075 0.000 1.134 254 R CA 2.051 58.159 56.100 0.013 0.000 0.952 254 R CB -1.541 28.809 30.300 0.082 0.000 0.850 254 R HN 0.624 nan 8.270 nan 0.000 0.433 255 A N 0.952 123.699 122.820 -0.121 0.000 1.933 255 A HA -0.159 4.161 4.320 0.000 0.000 0.218 255 A C 2.298 179.506 177.584 -0.628 0.000 1.175 255 A CA 1.924 53.684 52.037 -0.461 0.000 0.628 255 A CB -0.397 18.480 19.000 -0.206 0.000 0.814 255 A HN 0.615 nan 8.150 nan 0.000 0.444 256 K N -0.171 120.019 120.400 -0.350 0.000 2.001 256 K HA -0.173 4.147 4.320 0.000 0.000 0.208 256 K C 1.931 178.358 176.600 -0.288 0.000 1.048 256 K CA 1.657 57.756 56.287 -0.313 0.000 0.932 256 K CB -0.218 32.155 32.500 -0.212 0.000 0.715 256 K HN 0.618 nan 8.250 nan 0.000 0.437 257 E N 0.409 120.489 120.200 -0.199 0.000 2.072 257 E HA -0.184 4.166 4.350 0.000 0.000 0.191 257 E C 2.040 178.552 176.600 -0.146 0.000 0.985 257 E CA 1.307 57.626 56.400 -0.135 0.000 0.801 257 E CB 0.026 29.686 29.700 -0.066 0.000 0.750 257 E HN 0.415 nan 8.360 nan 0.000 0.452 258 E N 0.598 120.696 120.200 -0.169 0.000 2.072 258 E HA -0.129 4.221 4.350 0.000 0.000 0.191 258 E C 2.121 178.603 176.600 -0.196 0.000 0.985 258 E CA 1.400 57.767 56.400 -0.055 0.000 0.801 258 E CB -0.004 29.834 29.700 0.231 0.000 0.750 258 E HN 0.171 nan 8.360 nan 0.000 0.452 259 S N -0.537 114.727 115.700 -0.728 0.000 2.603 259 S HA 0.129 4.599 4.470 0.000 0.000 0.220 259 S C 1.530 175.917 174.600 -0.355 0.000 0.967 259 S CA 0.308 58.023 58.200 -0.808 0.000 0.920 259 S CB 0.337 62.706 63.200 -1.386 0.000 0.773 259 S HN 0.340 nan 8.310 nan 0.000 0.529 260 G N 0.598 109.242 108.800 -0.259 0.000 2.249 260 G HA2 -0.091 3.869 3.960 0.000 0.000 0.273 260 G HA3 -0.091 3.869 3.960 0.000 0.000 0.273 260 G C 0.444 175.258 174.900 -0.144 0.000 1.036 260 G CA 0.174 45.183 45.100 -0.152 0.000 0.824 260 G HN 1.026 nan 8.290 nan 0.000 0.504 261 G N -1.758 106.920 108.800 -0.204 0.000 2.782 261 G HA2 0.959 4.919 3.960 0.000 0.000 0.201 261 G HA3 0.959 4.919 3.960 0.000 0.000 0.201 261 G C 0.140 174.947 174.900 -0.155 0.000 1.374 261 G CA 0.578 45.585 45.100 -0.155 0.000 1.039 261 G HN 1.695 nan 8.290 nan 0.000 0.576 262 V N -3.317 116.480 119.914 -0.194 0.000 3.206 262 V HA 0.760 4.880 4.120 0.000 0.000 0.305 262 V C -1.110 174.773 176.094 -0.352 0.000 1.257 262 V CA -1.080 61.083 62.300 -0.229 0.000 1.057 262 V CB 1.958 33.668 31.823 -0.187 0.000 1.075 262 V HN 0.625 nan 8.190 nan 0.000 0.443 263 I N 1.598 121.972 120.570 -0.327 0.000 2.595 263 I HA 0.484 4.655 4.170 0.000 0.000 0.276 263 I C -0.301 175.639 176.117 -0.294 0.000 1.109 263 I CA -0.063 61.015 61.300 -0.370 0.000 1.084 263 I CB 1.339 39.170 38.000 -0.281 0.000 1.206 263 I HN 0.831 nan 8.210 nan 0.000 0.486 264 E N 3.563 123.549 120.200 -0.357 0.000 2.316 264 E HA 0.844 5.194 4.350 0.000 0.000 0.258 264 E C -0.577 176.036 176.600 0.023 0.000 0.952 264 E CA -1.051 55.279 56.400 -0.117 0.000 0.818 264 E CB 2.370 32.063 29.700 -0.013 0.000 1.260 264 E HN 0.478 nan 8.360 nan 0.000 0.416 265 A N 0.585 123.450 122.820 0.076 0.000 2.330 265 A HA 0.685 5.005 4.320 0.000 0.000 0.329 265 A C -0.588 177.069 177.584 0.121 0.000 1.135 265 A CA -0.655 51.437 52.037 0.093 0.000 0.817 265 A CB 1.120 20.137 19.000 0.029 0.000 1.269 265 A HN 0.380 nan 8.150 nan 0.000 0.469 266 V N -0.888 119.083 119.914 0.095 0.000 2.841 266 V HA 0.824 4.944 4.120 0.000 0.000 0.310 266 V C 0.068 176.181 176.094 0.031 0.000 1.090 266 V CA -0.132 62.200 62.300 0.054 0.000 0.930 266 V CB 0.979 32.822 31.823 0.032 0.000 1.014 266 V HN 1.284 nan 8.190 nan 0.000 0.425 267 T N -0.790 113.772 114.554 0.014 0.000 2.868 267 T HA 0.252 4.602 4.350 0.000 0.000 0.292 267 T C 0.583 175.293 174.700 0.017 0.000 1.028 267 T CA 0.343 62.449 62.100 0.009 0.000 1.059 267 T CB 0.895 69.761 68.868 -0.003 0.000 0.991 267 T HN 0.733 nan 8.240 nan 0.000 0.531 268 D N 1.141 121.549 120.400 0.013 0.000 2.182 268 D HA 0.003 4.644 4.640 0.000 0.000 0.201 268 D C 2.521 178.839 176.300 0.030 0.000 0.986 268 D CA 1.880 55.889 54.000 0.014 0.000 0.847 268 D CB -0.493 40.309 40.800 0.004 0.000 0.942 268 D HN 0.901 nan 8.370 nan 0.000 0.467 269 E N 0.957 121.174 120.200 0.028 0.000 2.077 269 E HA -0.217 4.133 4.350 0.000 0.000 0.193 269 E C 1.898 178.545 176.600 0.078 0.000 0.989 269 E CA 1.459 57.887 56.400 0.046 0.000 0.800 269 E CB -0.857 28.855 29.700 0.019 0.000 0.746 269 E HN 0.472 nan 8.360 nan 0.000 0.452 270 E N -0.345 119.880 120.200 0.041 0.000 2.150 270 E HA -0.027 4.323 4.350 0.000 0.000 0.193 270 E C 2.245 178.932 176.600 0.144 0.000 0.985 270 E CA 0.941 57.368 56.400 0.046 0.000 0.814 270 E CB -0.189 29.502 29.700 -0.016 0.000 0.752 270 E HN 0.605 nan 8.360 nan 0.000 0.466 271 I N 0.917 121.552 120.570 0.108 0.000 2.179 271 I HA -0.278 3.892 4.170 0.000 0.000 0.242 271 I C 2.286 178.513 176.117 0.183 0.000 1.088 271 I CA 1.016 62.389 61.300 0.121 0.000 1.357 271 I CB -0.202 37.832 38.000 0.057 0.000 1.051 271 I HN 0.133 nan 8.210 nan 0.000 0.409 272 L N -0.363 120.953 121.223 0.154 0.000 2.131 272 L HA -0.232 4.108 4.340 0.000 0.000 0.210 272 L C 2.568 179.618 176.870 0.300 0.000 1.092 272 L CA 1.289 56.248 54.840 0.198 0.000 0.759 272 L CB -0.563 41.571 42.059 0.126 0.000 0.903 272 L HN 0.222 nan 8.230 nan 0.000 0.435 273 F N 0.865 120.889 119.950 0.124 0.000 2.113 273 F HA -0.199 4.327 4.527 -0.001 0.000 0.297 273 F C 2.449 178.367 175.800 0.196 0.000 1.103 273 F CA 1.334 59.392 58.000 0.097 0.000 1.248 273 F CB -0.208 38.775 39.000 -0.029 0.000 0.999 273 F HN -0.018 nan 8.300 nan 0.000 0.475 274 A N -0.481 122.634 122.820 0.491 0.000 1.902 274 A HA -0.232 4.088 4.320 0.000 0.000 0.217 274 A C 2.101 179.887 177.584 0.337 0.000 1.181 274 A CA 1.579 53.919 52.037 0.505 0.000 0.623 274 A CB -1.712 17.538 19.000 0.417 0.000 0.818 274 A HN 0.635 nan 8.150 nan 0.000 0.443 275 Y N 0.929 121.320 120.300 0.152 0.000 2.081 275 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 275 Y C 2.503 178.448 175.900 0.075 0.000 1.163 275 Y CA 2.368 60.530 58.100 0.103 0.000 1.135 275 Y CB -0.356 38.161 38.460 0.095 0.000 0.970 275 Y HN 0.269 nan 8.280 nan 0.000 0.498 276 R N -1.401 119.112 120.500 0.021 0.000 2.075 276 R HA -0.210 4.130 4.340 0.000 0.000 0.232 276 R C 2.193 178.390 176.300 -0.172 0.000 1.126 276 R CA 1.581 57.589 56.100 -0.153 0.000 0.963 276 R CB -1.109 29.124 30.300 -0.112 0.000 0.858 276 R HN 0.502 nan 8.270 nan 0.000 0.435 277 Y N 2.161 122.322 120.300 -0.233 0.000 2.053 277 Y HA -0.261 4.289 4.550 -0.000 0.000 0.277 277 Y C 2.061 177.903 175.900 -0.097 0.000 1.159 277 Y CA 1.621 59.622 58.100 -0.164 0.000 1.125 277 Y CB -0.595 37.872 38.460 0.011 0.000 0.969 277 Y HN -0.076 nan 8.280 nan 0.000 0.492 278 L N -0.225 120.869 121.223 -0.215 0.000 2.043 278 L HA -0.296 4.044 4.340 0.000 0.000 0.212 278 L C 2.737 179.416 176.870 -0.318 0.000 1.075 278 L CA 1.451 56.108 54.840 -0.304 0.000 0.752 278 L CB -1.007 40.989 42.059 -0.105 0.000 0.891 278 L HN 0.427 nan 8.230 nan 0.000 0.432 279 A N -0.177 122.485 122.820 -0.265 0.000 1.874 279 A HA -0.161 4.159 4.320 0.000 0.000 0.214 279 A C 2.342 179.779 177.584 -0.245 0.000 1.189 279 A CA 1.268 53.168 52.037 -0.230 0.000 0.615 279 A CB -0.355 18.496 19.000 -0.249 0.000 0.830 279 A HN 0.265 nan 8.150 nan 0.000 0.443 280 R N -0.299 120.044 120.500 -0.262 0.000 2.193 280 R HA 0.001 4.341 4.340 0.000 0.000 0.213 280 R C 1.472 177.630 176.300 -0.237 0.000 1.055 280 R CA 1.615 57.584 56.100 -0.219 0.000 0.995 280 R CB -0.026 30.163 30.300 -0.186 0.000 0.893 280 R HN 0.504 nan 8.270 nan 0.000 0.459 281 E N -0.581 119.395 120.200 -0.374 0.000 2.288 281 E HA 0.051 4.401 4.350 0.000 0.000 0.200 281 E C 1.204 177.591 176.600 -0.355 0.000 0.880 281 E CA 0.337 56.501 56.400 -0.393 0.000 0.971 281 E CB 0.184 29.491 29.700 -0.655 0.000 0.954 281 E HN 0.234 nan 8.360 nan 0.000 0.489 282 E N 0.170 120.107 120.200 -0.439 0.000 2.400 282 E HA 0.099 4.449 4.350 0.000 0.000 0.195 282 E C 0.981 177.461 176.600 -0.200 0.000 1.012 282 E CA 0.671 56.896 56.400 -0.292 0.000 0.875 282 E CB 0.618 30.134 29.700 -0.307 0.000 0.859 282 E HN 0.368 nan 8.360 nan 0.000 0.498 283 G N 1.872 110.553 108.800 -0.199 0.000 2.143 283 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 283 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 283 G C 0.235 175.076 174.900 -0.097 0.000 0.991 283 G CA 0.285 45.308 45.100 -0.127 0.000 0.689 283 G HN 0.244 nan 8.290 nan 0.000 0.522 284 I N 0.280 120.754 120.570 -0.160 0.000 2.339 284 I HA 0.492 4.662 4.170 0.000 0.000 0.290 284 I C -0.342 175.721 176.117 -0.091 0.000 0.994 284 I CA -1.037 60.140 61.300 -0.206 0.000 1.191 284 I CB 1.241 39.000 38.000 -0.401 0.000 1.343 284 I HN 0.029 nan 8.210 nan 0.000 0.458 285 F N 8.553 128.387 119.950 -0.194 0.000 2.332 285 F HA 0.503 5.030 4.527 0.000 0.000 0.368 285 F C 0.113 175.788 175.800 -0.209 0.000 1.110 285 F CA -1.389 56.493 58.000 -0.198 0.000 1.087 285 F CB 0.450 39.379 39.000 -0.119 0.000 1.235 285 F HN 0.575 nan 8.300 nan 0.000 0.470 286 C N 3.985 123.114 119.300 -0.286 0.000 2.719 286 C HA 0.834 5.294 4.460 0.000 0.000 0.327 286 C C -0.235 174.671 174.990 -0.140 0.000 1.238 286 C CA -0.919 57.971 59.018 -0.213 0.000 1.727 286 C CB 1.245 28.970 27.740 -0.024 0.000 2.256 286 C HN 0.856 nan 8.230 nan 0.000 0.489 287 E N 1.574 121.736 120.200 -0.063 0.000 2.374 287 E HA 0.329 4.679 4.350 0.000 0.000 0.260 287 E C -2.100 174.537 176.600 0.060 0.000 1.101 287 E CA -1.058 55.343 56.400 0.001 0.000 0.907 287 E CB 0.335 30.026 29.700 -0.015 0.000 1.014 287 E HN 0.395 nan 8.360 nan 0.000 0.427 288 P HA -0.362 nan 4.420 nan 0.000 0.218 288 P C 1.305 178.612 177.300 0.012 0.000 1.165 288 P CA 2.826 65.867 63.100 -0.098 0.000 0.922 288 P CB -0.104 31.479 31.700 -0.196 0.000 0.794 289 A N -1.034 121.796 122.820 0.017 0.000 1.917 289 A HA -0.258 4.062 4.320 0.000 0.000 0.219 289 A C 2.353 179.981 177.584 0.073 0.000 1.182 289 A CA 2.619 54.683 52.037 0.046 0.000 0.633 289 A CB -1.640 17.392 19.000 0.054 0.000 0.819 289 A HN 0.193 nan 8.150 nan 0.000 0.448 290 S N -0.231 115.522 115.700 0.088 0.000 2.382 290 S HA -0.024 4.446 4.470 0.000 0.000 0.228 290 S C 2.205 176.859 174.600 0.090 0.000 1.027 290 S CA 1.098 59.358 58.200 0.101 0.000 0.991 290 S CB -0.461 62.805 63.200 0.110 0.000 0.823 290 S HN 0.842 nan 8.310 nan 0.000 0.469 291 A N 1.327 124.213 122.820 0.111 0.000 2.125 291 A HA 0.211 4.532 4.320 0.000 0.000 0.219 291 A C 2.242 179.878 177.584 0.087 0.000 1.156 291 A CA 1.342 53.457 52.037 0.131 0.000 0.671 291 A CB -0.792 18.349 19.000 0.236 0.000 0.794 291 A HN 0.494 nan 8.150 nan 0.000 0.459 292 A N 0.043 122.902 122.820 0.065 0.000 1.972 292 A HA 0.129 4.450 4.320 0.000 0.000 0.219 292 A C 2.448 180.005 177.584 -0.046 0.000 1.169 292 A CA 1.906 53.963 52.037 0.034 0.000 0.635 292 A CB -0.852 18.188 19.000 0.066 0.000 0.810 292 A HN 1.004 nan 8.150 nan 0.000 0.446 293 A N -0.945 121.874 122.820 -0.002 0.000 1.902 293 A HA -0.127 4.193 4.320 0.000 0.000 0.217 293 A C 2.166 179.630 177.584 -0.200 0.000 1.181 293 A CA 2.271 54.289 52.037 -0.031 0.000 0.623 293 A CB -0.464 18.574 19.000 0.064 0.000 0.818 293 A HN 0.561 nan 8.150 nan 0.000 0.443 294 M N 0.197 119.728 119.600 -0.116 0.000 2.175 294 M HA 0.077 4.558 4.480 0.000 0.000 0.264 294 M C 2.096 178.275 176.300 -0.202 0.000 1.063 294 M CA 1.545 56.742 55.300 -0.172 0.000 1.119 294 M CB -0.707 31.864 32.600 -0.048 0.000 1.377 294 M HN 0.354 nan 8.290 nan 0.000 0.415 295 A N -0.500 122.282 122.820 -0.065 0.000 1.972 295 A HA 0.027 4.347 4.320 0.000 0.000 0.219 295 A C 2.314 179.752 177.584 -0.242 0.000 1.169 295 A CA 1.712 53.767 52.037 0.029 0.000 0.635 295 A CB -1.729 17.293 19.000 0.035 0.000 0.810 295 A HN 0.613 nan 8.150 nan 0.000 0.446 296 G N -0.697 107.664 108.800 -0.732 0.000 2.408 296 G HA2 -0.054 3.907 3.960 0.000 0.000 0.217 296 G HA3 -0.054 3.907 3.960 0.000 0.000 0.217 296 G C 1.472 175.878 174.900 -0.822 0.000 1.150 296 G CA 1.112 45.253 45.100 -1.599 0.000 0.776 296 G HN 0.308 nan 8.290 nan 0.000 0.542 297 V N 0.297 119.875 119.914 -0.560 0.000 2.343 297 V HA -0.118 4.002 4.120 0.000 0.000 0.247 297 V C 2.437 178.390 176.094 -0.236 0.000 1.051 297 V CA 1.474 63.577 62.300 -0.329 0.000 1.036 297 V CB -0.657 30.956 31.823 -0.350 0.000 0.654 297 V HN 0.397 nan 8.190 nan 0.000 0.451 298 F N 0.373 120.188 119.950 -0.225 0.000 2.095 298 F HA -0.231 4.297 4.527 0.001 0.000 0.298 298 F C 2.560 178.254 175.800 -0.177 0.000 1.104 298 F CA 2.067 59.950 58.000 -0.194 0.000 1.232 298 F CB -0.172 38.714 39.000 -0.189 0.000 0.987 298 F HN 0.042 nan 8.300 nan 0.000 0.475 299 K N 0.560 120.972 120.400 0.019 0.000 1.978 299 K HA -0.236 4.085 4.320 0.000 0.000 0.214 299 K C 1.884 178.483 176.600 -0.002 0.000 1.049 299 K CA 1.662 57.942 56.287 -0.011 0.000 0.939 299 K CB -0.434 32.061 32.500 -0.009 0.000 0.721 299 K HN 0.073 nan 8.250 nan 0.000 0.441 300 L N 1.394 122.618 121.223 0.001 0.000 2.261 300 L HA -0.157 4.183 4.340 0.000 0.000 0.216 300 L C 2.096 178.940 176.870 -0.043 0.000 1.114 300 L CA 1.305 56.141 54.840 -0.006 0.000 0.777 300 L CB -0.428 41.628 42.059 -0.004 0.000 0.910 300 L HN 0.283 nan 8.230 nan 0.000 0.440 301 L N -1.524 119.674 121.223 -0.043 0.000 2.095 301 L HA -0.134 4.206 4.340 0.000 0.000 0.204 301 L C 2.675 179.532 176.870 -0.021 0.000 1.080 301 L CA 0.891 55.709 54.840 -0.037 0.000 0.759 301 L CB -0.376 41.674 42.059 -0.014 0.000 0.914 301 L HN 0.180 nan 8.230 nan 0.000 0.439 302 R N 0.350 120.841 120.500 -0.016 0.000 2.096 302 R HA -0.156 4.185 4.340 0.000 0.000 0.235 302 R C 1.695 177.977 176.300 -0.030 0.000 1.127 302 R CA 1.269 57.349 56.100 -0.034 0.000 0.968 302 R CB -0.232 30.034 30.300 -0.057 0.000 0.861 302 R HN 0.459 nan 8.270 nan 0.000 0.440 303 E N -0.131 120.055 120.200 -0.023 0.000 2.502 303 E HA 0.062 4.412 4.350 0.000 0.000 0.194 303 E C 0.451 177.041 176.600 -0.017 0.000 1.062 303 E CA 0.193 56.583 56.400 -0.018 0.000 0.867 303 E CB 0.392 30.087 29.700 -0.008 0.000 0.888 303 E HN 0.438 nan 8.360 nan 0.000 0.510 304 G N 2.353 111.139 108.800 -0.023 0.000 2.371 304 G HA2 -0.342 3.618 3.960 0.000 0.000 0.299 304 G HA3 -0.342 3.618 3.960 0.000 0.000 0.299 304 G C 0.394 175.282 174.900 -0.019 0.000 1.014 304 G CA 0.365 45.452 45.100 -0.023 0.000 1.097 304 G HN 0.291 nan 8.290 nan 0.000 0.512 305 R N -1.066 119.417 120.500 -0.030 0.000 2.543 305 R HA 0.359 4.699 4.340 0.000 0.000 0.323 305 R C 0.531 176.803 176.300 -0.047 0.000 1.002 305 R CA -0.166 55.923 56.100 -0.018 0.000 1.106 305 R CB 0.640 30.937 30.300 -0.005 0.000 1.280 305 R HN 0.411 nan 8.270 nan 0.000 0.549 306 L N 1.285 122.449 121.223 -0.099 0.000 2.333 306 L HA 0.324 4.665 4.340 0.000 0.000 0.280 306 L C 0.055 176.904 176.870 -0.035 0.000 1.004 306 L CA -0.745 53.971 54.840 -0.206 0.000 0.820 306 L CB 2.085 43.918 42.059 -0.377 0.000 1.247 306 L HN 0.099 nan 8.230 nan 0.000 0.416 307 E N 6.043 126.321 120.200 0.131 0.000 2.415 307 E HA 0.094 4.444 4.350 0.000 0.000 0.263 307 E C -2.149 174.477 176.600 0.044 0.000 0.995 307 E CA -1.351 55.106 56.400 0.095 0.000 0.915 307 E CB 0.819 30.578 29.700 0.098 0.000 0.951 307 E HN 0.233 nan 8.360 nan 0.000 0.449 308 P HA -0.001 nan 4.420 nan 0.000 0.271 308 P C -0.538 176.764 177.300 0.002 0.000 1.233 308 P CA 0.135 63.239 63.100 0.005 0.000 0.789 308 P CB 0.521 32.222 31.700 0.002 0.000 0.951 309 E N -2.198 118.015 120.200 0.021 0.000 3.370 309 E HA -0.184 4.166 4.350 0.000 0.000 0.291 309 E C 0.191 176.828 176.600 0.063 0.000 0.916 309 E CA 1.406 57.829 56.400 0.039 0.000 0.981 309 E CB -2.265 27.449 29.700 0.024 0.000 1.498 309 E HN 0.655 nan 8.360 nan 0.000 0.452 310 S N -1.750 113.992 115.700 0.069 0.000 2.672 310 S HA 0.660 5.131 4.470 0.000 0.000 0.276 310 S C 0.358 175.167 174.600 0.348 0.000 1.207 310 S CA -0.512 57.788 58.200 0.166 0.000 1.002 310 S CB 2.095 65.396 63.200 0.169 0.000 0.998 310 S HN -0.004 nan 8.310 nan 0.000 0.542 311 T N 1.616 116.495 114.554 0.542 0.000 2.794 311 T HA 0.572 4.923 4.350 0.000 0.000 0.280 311 T C -0.828 174.080 174.700 0.346 0.000 0.987 311 T CA -0.518 61.801 62.100 0.365 0.000 0.993 311 T CB 1.053 70.054 68.868 0.222 0.000 0.939 311 T HN 0.554 nan 8.240 nan 0.000 0.449 312 V N 4.152 124.246 119.914 0.300 0.000 2.444 312 V HA 0.437 4.557 4.120 0.000 0.000 0.294 312 V C -0.248 175.964 176.094 0.196 0.000 1.022 312 V CA -0.791 61.656 62.300 0.245 0.000 0.850 312 V CB 1.886 33.797 31.823 0.148 0.000 0.992 312 V HN 0.679 nan 8.190 nan 0.000 0.426 313 V N 6.450 126.417 119.914 0.088 0.000 2.427 313 V HA 0.505 4.625 4.120 0.000 0.000 0.286 313 V C -0.489 175.612 176.094 0.010 0.000 1.034 313 V CA -0.528 61.752 62.300 -0.032 0.000 0.893 313 V CB 1.609 33.221 31.823 -0.352 0.000 0.982 313 V HN 0.606 nan 8.190 nan 0.000 0.452 314 L N 3.982 125.258 121.223 0.088 0.000 2.313 314 L HA 0.492 4.833 4.340 0.000 0.000 0.283 314 L C 0.500 177.490 176.870 0.200 0.000 1.013 314 L CA 0.058 54.993 54.840 0.158 0.000 0.816 314 L CB 1.722 43.827 42.059 0.076 0.000 1.236 314 L HN 0.531 nan 8.230 nan 0.000 0.419 315 T N 4.756 119.481 114.554 0.286 0.000 2.794 315 T HA 0.388 4.738 4.350 0.000 0.000 0.304 315 T C 0.377 175.170 174.700 0.155 0.000 0.973 315 T CA -0.237 62.018 62.100 0.258 0.000 0.972 315 T CB -0.225 68.805 68.868 0.269 0.000 0.952 315 T HN 0.283 nan 8.240 nan 0.000 0.509 316 L N 4.643 125.963 121.223 0.162 0.000 2.356 316 L HA 0.152 4.492 4.340 0.000 0.000 0.282 316 L C 2.258 179.267 176.870 0.231 0.000 1.132 316 L CA -0.544 54.389 54.840 0.154 0.000 0.923 316 L CB -0.169 41.949 42.059 0.098 0.000 1.278 316 L HN 0.768 nan 8.230 nan 0.000 0.436 317 T N -0.763 113.927 114.554 0.226 0.000 2.685 317 T HA -0.113 4.237 4.350 0.000 0.000 0.268 317 T C 0.920 175.828 174.700 0.347 0.000 1.034 317 T CA 1.066 63.395 62.100 0.383 0.000 1.149 317 T CB -0.119 69.012 68.868 0.438 0.000 0.860 317 T HN 0.590 nan 8.240 nan 0.000 0.449 318 G N -0.511 108.426 108.800 0.229 0.000 2.619 318 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 318 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 318 G C -1.584 173.404 174.900 0.147 0.000 1.334 318 G CA -0.750 44.450 45.100 0.167 0.000 0.934 318 G HN 0.379 nan 8.290 nan 0.000 0.476 319 H N 0.141 119.231 119.070 0.034 0.000 2.562 319 H HA 0.277 4.834 4.556 0.000 0.000 0.352 319 H C 1.667 176.875 175.328 -0.199 0.000 1.125 319 H CA 0.613 56.650 56.048 -0.019 0.000 1.379 319 H CB 1.672 31.398 29.762 -0.058 0.000 1.464 319 H HN 0.553 nan 8.280 nan 0.000 0.563 320 G N 3.844 112.225 108.800 -0.697 0.000 2.462 320 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 320 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 320 G C 1.727 176.336 174.900 -0.485 0.000 1.121 320 G CA 0.317 44.603 45.100 -1.358 0.000 0.758 320 G HN 0.638 nan 8.290 nan 0.000 0.559 321 L N -0.092 121.263 121.223 0.220 0.000 2.549 321 L HA -0.001 4.340 4.340 0.000 0.000 0.230 321 L C 2.630 179.579 176.870 0.131 0.000 1.162 321 L CA 0.475 55.481 54.840 0.278 0.000 0.834 321 L CB -0.161 42.002 42.059 0.174 0.000 0.947 321 L HN 0.077 nan 8.230 nan 0.000 0.452 322 K N -0.264 120.184 120.400 0.079 0.000 2.217 322 K HA -0.072 4.248 4.320 0.000 0.000 0.202 322 K C 0.352 176.982 176.600 0.051 0.000 1.051 322 K CA 0.758 57.077 56.287 0.054 0.000 0.952 322 K CB -0.042 32.482 32.500 0.041 0.000 0.736 322 K HN 0.132 nan 8.250 nan 0.000 0.453 323 D N 0.447 120.880 120.400 0.055 0.000 2.502 323 D HA 0.114 4.754 4.640 0.000 0.000 0.301 323 D C -1.821 174.556 176.300 0.129 0.000 1.202 323 D CA -2.074 51.965 54.000 0.065 0.000 0.878 323 D CB 1.031 41.844 40.800 0.022 0.000 1.062 323 D HN -0.099 nan 8.370 nan 0.000 0.499 324 P HA -0.086 nan 4.420 nan 0.000 0.222 324 P C 1.201 178.576 177.300 0.124 0.000 1.147 324 P CA 0.479 63.675 63.100 0.159 0.000 0.790 324 P CB 0.428 32.200 31.700 0.120 0.000 0.780 325 A N 0.364 123.236 122.820 0.087 0.000 1.877 325 A HA -0.133 4.188 4.320 0.000 0.000 0.216 325 A C 2.379 180.002 177.584 0.065 0.000 1.186 325 A CA 2.375 54.450 52.037 0.063 0.000 0.620 325 A CB -1.815 17.209 19.000 0.041 0.000 0.822 325 A HN 0.179 nan 8.150 nan 0.000 0.443 326 T N 0.118 114.708 114.554 0.060 0.000 2.777 326 T HA 0.057 4.408 4.350 0.000 0.000 0.266 326 T C 2.248 177.031 174.700 0.138 0.000 1.040 326 T CA 1.420 63.541 62.100 0.035 0.000 1.141 326 T CB -0.446 68.365 68.868 -0.094 0.000 0.868 326 T HN 0.584 nan 8.240 nan 0.000 0.444 327 A N 1.781 124.754 122.820 0.255 0.000 1.883 327 A HA -0.171 4.149 4.320 0.000 0.000 0.217 327 A C 2.132 179.822 177.584 0.176 0.000 1.186 327 A CA 1.715 53.949 52.037 0.329 0.000 0.624 327 A CB -0.544 18.703 19.000 0.411 0.000 0.822 327 A HN 0.584 nan 8.150 nan 0.000 0.444 328 E N -1.071 119.207 120.200 0.129 0.000 2.358 328 E HA -0.112 4.238 4.350 0.000 0.000 0.195 328 E C 2.179 178.820 176.600 0.068 0.000 1.010 328 E CA 0.540 56.988 56.400 0.081 0.000 0.856 328 E CB -0.097 29.644 29.700 0.067 0.000 0.795 328 E HN 0.634 nan 8.360 nan 0.000 0.504 329 R N 1.262 121.806 120.500 0.074 0.000 2.061 329 R HA -0.116 4.224 4.340 0.000 0.000 0.230 329 R C 2.321 178.658 176.300 0.060 0.000 1.140 329 R CA 1.840 57.973 56.100 0.056 0.000 0.940 329 R CB -0.288 30.038 30.300 0.044 0.000 0.839 329 R HN 0.206 nan 8.270 nan 0.000 0.429 330 V N -0.730 119.237 119.914 0.087 0.000 3.305 330 V HA 0.250 4.370 4.120 0.000 0.000 0.269 330 V C 1.093 177.228 176.094 0.068 0.000 1.157 330 V CA 0.471 62.825 62.300 0.090 0.000 1.157 330 V CB -1.149 30.764 31.823 0.149 0.000 0.772 330 V HN 0.359 nan 8.190 nan 0.000 0.498 331 A N 1.026 123.883 122.820 0.062 0.000 2.466 331 A HA 0.460 4.780 4.320 0.000 0.000 0.238 331 A C 0.398 177.996 177.584 0.023 0.000 1.074 331 A CA 0.276 52.334 52.037 0.035 0.000 0.774 331 A CB 0.233 19.252 19.000 0.032 0.000 1.015 331 A HN 0.636 nan 8.150 nan 0.000 0.498 332 E N 1.385 121.591 120.200 0.011 0.000 2.343 332 E HA 0.396 4.746 4.350 0.000 0.000 0.286 332 E C -2.213 174.387 176.600 0.000 0.000 0.915 332 E CA -0.351 56.054 56.400 0.007 0.000 0.784 332 E CB 1.072 30.777 29.700 0.008 0.000 1.251 332 E HN 0.589 nan 8.360 nan 0.000 0.407 333 L N 5.872 127.095 121.223 0.001 0.000 2.319 333 L HA 0.487 4.828 4.340 0.000 0.000 0.281 333 L C -1.884 174.985 176.870 -0.002 0.000 1.005 333 L CA -1.725 53.114 54.840 -0.002 0.000 0.828 333 L CB 1.689 43.747 42.059 -0.001 0.000 1.227 333 L HN 0.330 nan 8.230 nan 0.000 0.415 334 P HA 0.235 nan 4.420 nan 0.000 0.274 334 P C -2.530 174.768 177.300 -0.003 0.000 1.237 334 P CA -1.077 62.021 63.100 -0.003 0.000 0.793 334 P CB -0.186 31.511 31.700 -0.005 0.000 0.977 335 P HA 0.229 nan 4.420 nan 0.000 0.268 335 P C -2.318 174.981 177.300 -0.003 0.000 1.205 335 P CA -0.773 62.326 63.100 -0.002 0.000 0.771 335 P CB -0.980 30.720 31.700 -0.001 0.000 0.858 336 P HA 0.095 nan 4.420 nan 0.000 0.270 336 P C -0.420 176.879 177.300 -0.003 0.000 1.227 336 P CA -0.121 62.978 63.100 -0.003 0.000 0.788 336 P CB 0.242 31.941 31.700 -0.002 0.000 0.926 337 V N -1.970 117.942 119.914 -0.003 0.000 3.102 337 V HA 0.712 4.833 4.120 0.000 0.000 0.312 337 V C -2.462 173.630 176.094 -0.003 0.000 1.135 337 V CA -2.211 60.087 62.300 -0.003 0.000 1.022 337 V CB 0.951 32.772 31.823 -0.004 0.000 1.056 337 V HN 0.470 nan 8.190 nan 0.000 0.436 338 P HA 0.241 nan 4.420 nan 0.000 0.269 338 P C 0.123 177.421 177.300 -0.003 0.000 1.209 338 P CA 0.090 63.189 63.100 -0.003 0.000 0.776 338 P CB 1.036 32.734 31.700 -0.002 0.000 0.876 339 A N 1.401 124.219 122.820 -0.003 0.000 2.900 339 A HA 0.397 4.717 4.320 0.000 0.000 0.246 339 A C 1.014 178.596 177.584 -0.003 0.000 1.725 339 A CA -0.068 51.968 52.037 -0.003 0.000 1.400 339 A CB -1.320 17.678 19.000 -0.003 0.000 0.973 339 A HN 0.791 nan 8.150 nan 0.000 0.635 340 R N 0.754 121.252 120.500 -0.003 0.000 2.562 340 R HA 0.595 4.935 4.340 0.000 0.000 0.298 340 R C 0.776 177.074 176.300 -0.003 0.000 0.961 340 R CA -0.328 55.771 56.100 -0.003 0.000 0.881 340 R CB 0.457 30.756 30.300 -0.003 0.000 1.159 340 R HN 0.561 nan 8.270 nan 0.000 0.450 341 L N 0.787 122.008 121.223 -0.003 0.000 2.129 341 L HA -0.166 4.175 4.340 0.000 0.000 0.212 341 L C 1.041 177.908 176.870 -0.004 0.000 1.087 341 L CA 2.578 57.416 54.840 -0.004 0.000 0.757 341 L CB -0.420 41.637 42.059 -0.003 0.000 0.896 341 L HN 0.909 nan 8.230 nan 0.000 0.434 342 E N 0.076 120.273 120.200 -0.003 0.000 2.274 342 E HA -0.020 4.330 4.350 0.000 0.000 0.194 342 E C 2.163 178.760 176.600 -0.004 0.000 0.996 342 E CA 1.104 57.502 56.400 -0.003 0.000 0.840 342 E CB -0.252 29.447 29.700 -0.003 0.000 0.772 342 E HN 0.597 nan 8.360 nan 0.000 0.491 343 A N 0.388 123.206 122.820 -0.004 0.000 1.898 343 A HA -0.055 4.265 4.320 0.000 0.000 0.214 343 A C 2.358 179.939 177.584 -0.005 0.000 1.183 343 A CA 0.876 52.910 52.037 -0.004 0.000 0.622 343 A CB -0.520 18.478 19.000 -0.004 0.000 0.824 343 A HN 0.131 nan 8.150 nan 0.000 0.444 344 V N 0.183 120.093 119.914 -0.005 0.000 2.237 344 V HA -0.242 3.878 4.120 0.000 0.000 0.245 344 V C 3.082 179.172 176.094 -0.007 0.000 1.046 344 V CA 1.965 64.261 62.300 -0.006 0.000 1.007 344 V CB -1.441 30.378 31.823 -0.006 0.000 0.638 344 V HN 0.581 nan 8.190 nan 0.000 0.445 345 A N 0.054 122.870 122.820 -0.006 0.000 1.958 345 A HA -0.255 4.065 4.320 0.000 0.000 0.221 345 A C 2.380 179.960 177.584 -0.006 0.000 1.178 345 A CA 2.655 54.688 52.037 -0.006 0.000 0.642 345 A CB -0.838 18.158 19.000 -0.005 0.000 0.816 345 A HN 0.639 nan 8.150 nan 0.000 0.453 346 A N -0.456 122.361 122.820 -0.006 0.000 1.873 346 A HA 0.234 4.555 4.320 0.000 0.000 0.215 346 A C 2.537 180.117 177.584 -0.006 0.000 1.186 346 A CA 1.980 54.013 52.037 -0.005 0.000 0.616 346 A CB -1.090 17.907 19.000 -0.005 0.000 0.823 346 A HN 1.143 nan 8.150 nan 0.000 0.442 347 A N -0.170 122.646 122.820 -0.007 0.000 1.933 347 A HA 0.163 4.484 4.320 0.000 0.000 0.218 347 A C 2.441 180.020 177.584 -0.009 0.000 1.175 347 A CA 2.043 54.076 52.037 -0.007 0.000 0.628 347 A CB -0.885 18.111 19.000 -0.007 0.000 0.814 347 A HN 1.032 nan 8.150 nan 0.000 0.444 348 A N -1.653 121.161 122.820 -0.010 0.000 1.969 348 A HA 0.356 4.677 4.320 0.000 0.000 0.218 348 A C 1.807 179.384 177.584 -0.012 0.000 1.169 348 A CA 1.624 53.654 52.037 -0.012 0.000 0.635 348 A CB -0.830 18.163 19.000 -0.012 0.000 0.810 348 A HN 2.006 nan 8.150 nan 0.000 0.445 349 G N -1.506 107.288 108.800 -0.010 0.000 2.309 349 G HA2 -0.080 3.880 3.960 0.000 0.000 0.183 349 G HA3 -0.080 3.880 3.960 0.000 0.000 0.183 349 G C -0.227 174.668 174.900 -0.009 0.000 1.063 349 G CA 0.104 45.199 45.100 -0.009 0.000 0.768 349 G HN 0.414 nan 8.290 nan 0.000 0.490 350 L N 0.000 121.218 121.223 -0.008 0.000 2.949 350 L HA 0.000 4.340 4.340 0.000 0.000 0.249 350 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 350 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502