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 2h2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDXXXXXXXX XXXXQNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELHGNVE EYYCVRCEKK YTVEDVIKKL ESSDVPLCDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGIS 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 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.415 55.300 0.192 0.000 0.988 1 M CB 0.000 32.802 32.600 0.337 0.000 1.302 2 K N 1.293 121.817 120.400 0.207 0.000 2.312 2 K HA 0.327 4.648 4.320 0.001 0.000 0.287 2 K C 0.142 176.911 176.600 0.282 0.000 1.062 2 K CA -0.092 56.302 56.287 0.179 0.000 0.934 2 K CB 0.658 33.236 32.500 0.130 0.000 1.027 2 K HN 0.463 nan 8.250 nan 0.000 0.478 3 M N 2.195 121.901 119.600 0.178 0.000 2.441 3 M HA -0.018 4.463 4.480 0.001 0.000 0.244 3 M C 1.647 178.073 176.300 0.210 0.000 1.122 3 M CA 0.762 56.173 55.300 0.185 0.000 1.041 3 M CB -0.432 32.185 32.600 0.027 0.000 1.438 3 M HN 0.561 nan 8.290 nan 0.000 0.484 4 K N 1.489 121.979 120.400 0.150 0.000 2.034 4 K HA -0.205 4.115 4.320 0.001 0.000 0.214 4 K C 1.629 178.302 176.600 0.121 0.000 1.051 4 K CA 1.840 58.190 56.287 0.105 0.000 0.931 4 K CB 0.085 32.632 32.500 0.077 0.000 0.715 4 K HN 0.364 nan 8.250 nan 0.000 0.446 5 E N -0.430 119.871 120.200 0.169 0.000 2.077 5 E HA -0.208 4.142 4.350 0.001 0.000 0.193 5 E C 1.954 178.675 176.600 0.203 0.000 0.989 5 E CA 1.266 57.765 56.400 0.164 0.000 0.800 5 E CB -0.240 29.565 29.700 0.175 0.000 0.746 5 E HN 0.350 nan 8.360 nan 0.000 0.452 6 F N 1.711 121.772 119.950 0.185 0.000 2.102 6 F HA -0.147 4.349 4.527 -0.052 0.000 0.298 6 F C 1.985 177.832 175.800 0.079 0.000 1.105 6 F CA 1.200 59.301 58.000 0.168 0.000 1.239 6 F CB -0.235 38.867 39.000 0.169 0.000 0.991 6 F HN -0.109 nan 8.300 nan 0.000 0.474 7 L N -0.068 121.094 121.223 -0.101 0.000 2.083 7 L HA -0.223 4.118 4.340 0.001 0.000 0.209 7 L C 2.219 178.976 176.870 -0.187 0.000 1.083 7 L CA 1.429 56.145 54.840 -0.207 0.000 0.752 7 L CB -0.901 41.134 42.059 -0.041 0.000 0.899 7 L HN 0.111 nan 8.230 nan 0.000 0.433 8 D N 0.268 120.612 120.400 -0.093 0.000 2.097 8 D HA -0.151 4.490 4.640 0.001 0.000 0.195 8 D C 2.423 178.664 176.300 -0.098 0.000 0.989 8 D CA 1.184 55.143 54.000 -0.069 0.000 0.827 8 D CB -0.199 40.589 40.800 -0.020 0.000 0.966 8 D HN 0.260 nan 8.370 nan 0.000 0.456 9 L N 0.253 121.409 121.223 -0.111 0.000 2.042 9 L HA -0.182 4.158 4.340 0.001 0.000 0.210 9 L C 2.507 179.271 176.870 -0.177 0.000 1.076 9 L CA 0.491 55.266 54.840 -0.108 0.000 0.749 9 L CB -0.357 41.664 42.059 -0.063 0.000 0.893 9 L HN 0.064 nan 8.230 nan 0.000 0.432 10 L N 0.108 121.128 121.223 -0.338 0.000 2.046 10 L HA -0.203 4.138 4.340 0.001 0.000 0.208 10 L C 2.210 178.970 176.870 -0.183 0.000 1.077 10 L CA 1.814 56.452 54.840 -0.337 0.000 0.747 10 L CB -0.629 41.093 42.059 -0.562 0.000 0.896 10 L HN 0.284 nan 8.230 nan 0.000 0.432 11 N N -0.440 118.167 118.700 -0.154 0.000 2.416 11 N HA -0.085 4.655 4.740 0.001 0.000 0.177 11 N C 1.291 176.761 175.510 -0.068 0.000 1.036 11 N CA 0.882 53.875 53.050 -0.094 0.000 0.901 11 N CB 0.030 38.470 38.487 -0.078 0.000 0.976 11 N HN 0.575 nan 8.380 nan 0.000 0.444 12 E N 0.040 120.199 120.200 -0.069 0.000 2.479 12 E HA 0.068 4.418 4.350 0.001 0.000 0.193 12 E C 0.090 176.665 176.600 -0.042 0.000 1.049 12 E CA -0.134 56.238 56.400 -0.047 0.000 0.870 12 E CB 0.425 30.102 29.700 -0.038 0.000 0.944 12 E HN -0.023 nan 8.360 nan 0.000 0.492 13 S N 0.740 116.409 115.700 -0.053 0.000 2.545 13 S HA 0.119 4.589 4.470 0.001 0.000 0.275 13 S C 1.134 175.714 174.600 -0.034 0.000 1.299 13 S CA -0.665 57.510 58.200 -0.041 0.000 1.048 13 S CB 0.657 63.828 63.200 -0.048 0.000 0.938 13 S HN 0.057 nan 8.310 nan 0.000 0.496 14 R N 3.061 123.545 120.500 -0.026 0.000 2.100 14 R HA 0.275 4.616 4.340 0.001 0.000 0.220 14 R C 0.227 176.514 176.300 -0.021 0.000 1.091 14 R CA 0.582 56.669 56.100 -0.022 0.000 0.986 14 R CB -0.683 29.606 30.300 -0.017 0.000 0.888 14 R HN 0.630 nan 8.270 nan 0.000 0.444 15 L N 1.285 122.495 121.223 -0.021 0.000 2.482 15 L HA 0.337 4.677 4.340 0.001 0.000 0.269 15 L C -1.400 175.458 176.870 -0.020 0.000 0.967 15 L CA -0.123 54.705 54.840 -0.020 0.000 0.851 15 L CB 2.341 44.389 42.059 -0.018 0.000 1.242 15 L HN -0.050 nan 8.230 nan 0.000 0.404 16 T N 4.014 118.556 114.554 -0.020 0.000 2.807 16 T HA 0.594 4.945 4.350 0.001 0.000 0.279 16 T C -0.470 174.222 174.700 -0.013 0.000 0.993 16 T CA -0.411 61.681 62.100 -0.014 0.000 0.970 16 T CB 1.764 70.624 68.868 -0.013 0.000 0.950 16 T HN 0.425 nan 8.240 nan 0.000 0.441 17 V N 0.634 120.539 119.914 -0.014 0.000 2.960 17 V HA 0.965 5.086 4.120 0.001 0.000 0.315 17 V C -0.323 175.758 176.094 -0.022 0.000 1.087 17 V CA -0.699 61.585 62.300 -0.026 0.000 0.982 17 V CB 2.054 33.853 31.823 -0.039 0.000 1.039 17 V HN 0.793 nan 8.190 nan 0.000 0.437 18 T N 2.834 117.363 114.554 -0.041 0.000 2.893 18 T HA 0.697 5.047 4.350 0.001 0.000 0.293 18 T C -1.532 173.121 174.700 -0.079 0.000 1.027 18 T CA -0.431 61.643 62.100 -0.043 0.000 0.988 18 T CB 1.330 70.181 68.868 -0.028 0.000 1.043 18 T HN 1.112 nan 8.240 nan 0.000 0.461 19 L N 5.115 126.293 121.223 -0.075 0.000 2.325 19 L HA 0.797 5.138 4.340 0.001 0.000 0.281 19 L C -0.082 176.747 176.870 -0.068 0.000 1.004 19 L CA -0.067 54.719 54.840 -0.090 0.000 0.823 19 L CB 1.716 43.716 42.059 -0.098 0.000 1.236 19 L HN 0.833 nan 8.230 nan 0.000 0.415 20 T N 1.494 116.018 114.554 -0.050 0.000 2.885 20 T HA 0.948 5.299 4.350 0.001 0.000 0.285 20 T C -0.005 174.705 174.700 0.016 0.000 1.019 20 T CA -0.190 61.920 62.100 0.018 0.000 1.010 20 T CB 1.709 70.680 68.868 0.172 0.000 1.022 20 T HN 0.834 nan 8.240 nan 0.000 0.466 21 G N -0.125 108.684 108.800 0.014 0.000 3.140 21 G HA2 0.624 4.584 3.960 0.001 0.000 0.271 21 G HA3 0.624 4.584 3.960 0.001 0.000 0.271 21 G C 1.017 175.928 174.900 0.019 0.000 1.370 21 G CA -0.466 44.640 45.100 0.010 0.000 1.014 21 G HN 1.022 nan 8.290 nan 0.000 0.541 22 A N -0.800 122.030 122.820 0.016 0.000 1.986 22 A HA 0.034 4.355 4.320 0.001 0.000 0.220 22 A C 2.514 180.104 177.584 0.009 0.000 1.171 22 A CA 2.572 54.618 52.037 0.015 0.000 0.640 22 A CB -1.075 17.936 19.000 0.017 0.000 0.811 22 A HN 1.348 nan 8.150 nan 0.000 0.451 23 G N -0.513 108.286 108.800 -0.001 0.000 2.479 23 G HA2 -0.189 3.771 3.960 0.001 0.000 0.220 23 G HA3 -0.189 3.771 3.960 0.001 0.000 0.220 23 G C 1.432 176.312 174.900 -0.035 0.000 1.115 23 G CA 1.026 46.117 45.100 -0.015 0.000 0.757 23 G HN 0.585 nan 8.290 nan 0.000 0.560 24 I N -0.292 120.250 120.570 -0.047 0.000 3.226 24 I HA 0.067 4.238 4.170 0.001 0.000 0.277 24 I C 2.018 178.064 176.117 -0.117 0.000 1.243 24 I CA 0.550 61.773 61.300 -0.129 0.000 1.459 24 I CB 0.368 38.270 38.000 -0.164 0.000 1.093 24 I HN 0.065 nan 8.210 nan 0.000 0.453 25 S N -0.521 115.186 115.700 0.012 0.000 2.502 25 S HA -0.040 4.431 4.470 0.001 0.000 0.215 25 S C 1.814 176.447 174.600 0.056 0.000 1.009 25 S CA 0.885 59.142 58.200 0.095 0.000 0.908 25 S CB 0.076 63.325 63.200 0.081 0.000 0.801 25 S HN 0.608 nan 8.310 nan 0.000 0.505 26 T N 1.394 115.964 114.554 0.028 0.000 2.759 26 T HA -0.050 4.301 4.350 0.001 0.000 0.269 26 T C -0.937 173.778 174.700 0.025 0.000 1.042 26 T CA 1.187 63.302 62.100 0.024 0.000 1.140 26 T CB -1.899 66.979 68.868 0.016 0.000 0.864 26 T HN 0.260 nan 8.240 nan 0.000 0.455 27 P HA 0.116 nan 4.420 nan 0.000 0.225 27 P C 1.233 178.554 177.300 0.035 0.000 1.148 27 P CA 0.736 63.848 63.100 0.021 0.000 0.779 27 P CB -0.114 31.591 31.700 0.008 0.000 0.780 28 S N -1.638 114.094 115.700 0.054 0.000 2.605 28 S HA 0.314 4.785 4.470 0.001 0.000 0.217 28 S C 1.502 176.119 174.600 0.029 0.000 0.958 28 S CA 0.566 58.796 58.200 0.050 0.000 0.919 28 S CB -0.511 62.733 63.200 0.073 0.000 0.780 28 S HN 0.314 nan 8.310 nan 0.000 0.507 29 G N 1.563 110.379 108.800 0.027 0.000 2.157 29 G HA2 -0.216 3.745 3.960 0.001 0.000 0.239 29 G HA3 -0.216 3.745 3.960 0.001 0.000 0.239 29 G C -0.003 174.909 174.900 0.021 0.000 0.982 29 G CA -0.398 44.714 45.100 0.021 0.000 0.650 29 G HN 0.508 nan 8.290 nan 0.000 0.527 30 I N 3.346 123.931 120.570 0.025 0.000 2.304 30 I HA 0.288 4.459 4.170 0.001 0.000 0.291 30 I C -1.329 174.808 176.117 0.034 0.000 1.018 30 I CA -2.229 59.087 61.300 0.027 0.000 1.260 30 I CB 1.362 39.376 38.000 0.022 0.000 1.390 30 I HN -0.041 nan 8.210 nan 0.000 0.475 31 P HA 0.061 nan 4.420 nan 0.000 0.272 31 P C -0.834 176.504 177.300 0.063 0.000 1.230 31 P CA -0.145 62.989 63.100 0.056 0.000 0.788 31 P CB 1.269 33.013 31.700 0.073 0.000 0.949 46 N N -1.217 117.304 118.700 -0.299 0.000 4.454 46 N HA 0.061 4.802 4.740 0.001 0.000 0.201 46 N C 0.383 175.508 175.510 -0.642 0.000 1.131 46 N CA 0.341 53.161 53.050 -0.382 0.000 0.964 46 N CB 1.448 39.849 38.487 -0.143 0.000 1.579 46 N HN 0.558 nan 8.380 nan 0.000 0.573 47 V N 0.007 119.455 119.914 -0.777 0.000 2.720 47 V HA 0.053 4.173 4.120 0.001 0.000 0.256 47 V C 0.992 176.964 176.094 -0.203 0.000 1.082 47 V CA 1.333 63.180 62.300 -0.754 0.000 1.101 47 V CB -0.892 30.212 31.823 -1.200 0.000 0.693 47 V HN 0.532 nan 8.190 nan 0.000 0.479 48 F N 0.447 120.475 119.950 0.130 0.000 2.639 48 F HA 0.440 4.969 4.527 0.003 0.000 0.300 48 F C 0.574 176.683 175.800 0.515 0.000 1.109 48 F CA -1.166 57.025 58.000 0.319 0.000 1.335 48 F CB -0.134 38.983 39.000 0.195 0.000 1.014 48 F HN 0.162 nan 8.300 nan 0.000 0.537 49 D N 0.344 121.058 120.400 0.524 0.000 2.225 49 D HA 0.085 4.726 4.640 0.001 0.000 0.248 49 D C 1.529 178.027 176.300 0.331 0.000 1.096 49 D CA -0.095 54.158 54.000 0.422 0.000 0.863 49 D CB 1.842 42.799 40.800 0.262 0.000 1.156 49 D HN 0.022 nan 8.370 nan 0.000 0.450 50 I N 2.589 123.276 120.570 0.195 0.000 2.264 50 I HA -0.263 3.908 4.170 0.001 0.000 0.248 50 I C 1.760 177.812 176.117 -0.108 0.000 1.111 50 I CA 1.609 62.810 61.300 -0.165 0.000 1.382 50 I CB -0.123 37.861 38.000 -0.025 0.000 1.060 50 I HN 0.396 nan 8.210 nan 0.000 0.418 51 D N -0.383 120.070 120.400 0.089 0.000 2.144 51 D HA -0.297 4.344 4.640 0.001 0.000 0.200 51 D C 2.217 178.553 176.300 0.060 0.000 0.978 51 D CA 1.309 55.374 54.000 0.108 0.000 0.833 51 D CB -1.172 39.696 40.800 0.113 0.000 0.961 51 D HN 0.442 nan 8.370 nan 0.000 0.470 52 F N 0.830 120.780 119.950 -0.001 0.000 2.134 52 F HA -0.093 4.435 4.527 0.001 0.000 0.299 52 F C 2.112 177.880 175.800 -0.053 0.000 1.097 52 F CA 0.899 58.915 58.000 0.027 0.000 1.264 52 F CB -0.396 38.661 39.000 0.095 0.000 1.001 52 F HN -0.106 nan 8.300 nan 0.000 0.479 53 F N 0.059 119.864 119.950 -0.242 0.000 2.095 53 F HA -0.249 4.280 4.527 0.002 0.000 0.298 53 F C 1.919 177.388 175.800 -0.552 0.000 1.104 53 F CA 1.816 59.466 58.000 -0.584 0.000 1.232 53 F CB -1.092 37.127 39.000 -1.302 0.000 0.987 53 F HN 0.006 nan 8.300 nan 0.000 0.475 54 Y N 0.093 120.084 120.300 -0.515 0.000 2.242 54 Y HA -0.116 4.435 4.550 0.001 0.000 0.291 54 Y C 2.841 178.443 175.900 -0.498 0.000 1.137 54 Y CA 1.290 59.082 58.100 -0.514 0.000 1.181 54 Y CB -1.259 37.044 38.460 -0.261 0.000 0.989 54 Y HN 0.042 nan 8.280 nan 0.000 0.527 55 S N -1.463 114.007 115.700 -0.385 0.000 2.357 55 S HA -0.091 4.379 4.470 0.001 0.000 0.221 55 S C 0.390 174.461 174.600 -0.882 0.000 1.031 55 S CA 1.075 58.894 58.200 -0.635 0.000 0.982 55 S CB -0.196 62.544 63.200 -0.767 0.000 0.853 55 S HN 0.447 nan 8.310 nan 0.000 0.458 56 H N 0.262 119.014 119.070 -0.531 0.000 2.336 56 H HA 0.259 4.816 4.556 0.001 0.000 0.230 56 H C -2.105 172.935 175.328 -0.480 0.000 1.426 56 H CA -1.808 53.931 56.048 -0.514 0.000 1.359 56 H CB 0.409 29.768 29.762 -0.671 0.000 1.555 56 H HN 0.299 nan 8.280 nan 0.000 0.512 57 P HA -0.208 nan 4.420 nan 0.000 0.215 57 P C 1.534 178.907 177.300 0.122 0.000 1.153 57 P CA 1.310 64.228 63.100 -0.303 0.000 0.853 57 P CB 0.516 31.997 31.700 -0.365 0.000 0.788 58 E N 0.639 120.905 120.200 0.110 0.000 2.118 58 E HA -0.214 4.136 4.350 0.001 0.000 0.195 58 E C 1.710 178.427 176.600 0.196 0.000 0.992 58 E CA 1.266 57.777 56.400 0.186 0.000 0.804 58 E CB -0.933 28.827 29.700 0.100 0.000 0.741 58 E HN 0.201 nan 8.360 nan 0.000 0.458 59 E N 0.475 120.758 120.200 0.138 0.000 2.047 59 E HA -0.100 4.251 4.350 0.001 0.000 0.191 59 E C 1.909 178.685 176.600 0.293 0.000 0.987 59 E CA 0.790 57.301 56.400 0.185 0.000 0.799 59 E CB -0.663 29.136 29.700 0.165 0.000 0.752 59 E HN 0.376 nan 8.360 nan 0.000 0.449 60 F N 0.648 120.717 119.950 0.198 0.000 2.120 60 F HA -0.280 4.247 4.527 0.000 0.000 0.300 60 F C 1.996 177.884 175.800 0.146 0.000 1.095 60 F CA 1.462 59.611 58.000 0.250 0.000 1.249 60 F CB -0.399 38.734 39.000 0.222 0.000 0.995 60 F HN 0.010 nan 8.300 nan 0.000 0.480 61 Y N -0.066 120.362 120.300 0.213 0.000 2.439 61 Y HA -0.044 4.506 4.550 0.001 0.000 0.292 61 Y C 2.503 178.385 175.900 -0.030 0.000 1.130 61 Y CA 1.205 59.339 58.100 0.056 0.000 1.254 61 Y CB -0.658 37.949 38.460 0.246 0.000 1.000 61 Y HN 0.035 nan 8.280 nan 0.000 0.554 62 R N 0.078 120.674 120.500 0.159 0.000 2.062 62 R HA -0.161 4.180 4.340 0.001 0.000 0.229 62 R C 2.063 178.374 176.300 0.018 0.000 1.128 62 R CA 1.550 57.713 56.100 0.104 0.000 0.960 62 R CB -1.012 29.360 30.300 0.120 0.000 0.855 62 R HN 0.292 nan 8.270 nan 0.000 0.432 63 F N 0.709 120.567 119.950 -0.153 0.000 2.216 63 F HA 0.038 4.566 4.527 0.000 0.000 0.300 63 F C 1.831 177.413 175.800 -0.364 0.000 1.085 63 F CA 1.284 59.142 58.000 -0.237 0.000 1.326 63 F CB -0.550 38.283 39.000 -0.279 0.000 1.027 63 F HN 0.111 nan 8.300 nan 0.000 0.497 64 A N 0.709 123.052 122.820 -0.794 0.000 1.933 64 A HA -0.195 4.126 4.320 0.001 0.000 0.218 64 A C 2.226 179.232 177.584 -0.963 0.000 1.175 64 A CA 1.698 53.082 52.037 -1.089 0.000 0.628 64 A CB -0.714 17.636 19.000 -1.084 0.000 0.814 64 A HN 0.491 nan 8.150 nan 0.000 0.444 65 K N -0.501 119.624 120.400 -0.459 0.000 2.211 65 K HA -0.146 4.175 4.320 0.001 0.000 0.204 65 K C 1.039 177.588 176.600 -0.086 0.000 1.047 65 K CA 1.602 57.876 56.287 -0.022 0.000 0.935 65 K CB -0.075 32.487 32.500 0.104 0.000 0.728 65 K HN 0.653 nan 8.250 nan 0.000 0.452 66 E N -1.771 118.270 120.200 -0.264 0.000 2.601 66 E HA 0.074 4.425 4.350 0.001 0.000 0.219 66 E C 1.167 177.569 176.600 -0.329 0.000 0.964 66 E CA -0.056 56.219 56.400 -0.207 0.000 1.050 66 E CB 1.426 31.050 29.700 -0.126 0.000 1.068 66 E HN 0.320 nan 8.360 nan 0.000 0.496 67 G N 0.082 108.494 108.800 -0.647 0.000 2.695 67 G HA2 0.179 4.139 3.960 0.001 0.000 0.205 67 G HA3 0.179 4.139 3.960 0.001 0.000 0.205 67 G C 1.226 175.829 174.900 -0.495 0.000 1.068 67 G CA -0.033 44.643 45.100 -0.706 0.000 0.842 67 G HN -0.003 nan 8.290 nan 0.000 0.628 68 I N -0.575 119.660 120.570 -0.558 0.000 3.345 68 I HA 0.226 4.397 4.170 0.001 0.000 0.258 68 I C 1.909 177.970 176.117 -0.092 0.000 1.134 68 I CA -0.009 61.107 61.300 -0.307 0.000 1.457 68 I CB -0.024 37.732 38.000 -0.407 0.000 1.425 68 I HN -0.081 nan 8.210 nan 0.000 0.461 69 F N 1.763 121.688 119.950 -0.042 0.000 2.120 69 F HA -0.104 4.423 4.527 0.000 0.000 0.300 69 F C -0.393 175.398 175.800 -0.015 0.000 1.095 69 F CA 1.194 59.194 58.000 -0.001 0.000 1.249 69 F CB -2.661 36.333 39.000 -0.009 0.000 0.995 69 F HN 0.085 nan 8.300 nan 0.000 0.480 70 P HA -0.184 nan 4.420 nan 0.000 0.219 70 P C 1.737 179.065 177.300 0.047 0.000 1.146 70 P CA 1.638 64.776 63.100 0.062 0.000 0.808 70 P CB -0.432 31.274 31.700 0.010 0.000 0.779 71 M N -2.964 116.661 119.600 0.042 0.000 2.700 71 M HA 0.003 4.483 4.480 0.001 0.000 0.249 71 M C 1.232 177.557 176.300 0.041 0.000 1.082 71 M CA 1.507 56.827 55.300 0.033 0.000 1.077 71 M CB -0.973 31.642 32.600 0.026 0.000 1.477 71 M HN -0.108 nan 8.290 nan 0.000 0.529 72 L N 0.518 121.783 121.223 0.070 0.000 2.291 72 L HA -0.088 4.252 4.340 0.001 0.000 0.214 72 L C 2.281 179.170 176.870 0.031 0.000 1.120 72 L CA 0.623 55.500 54.840 0.062 0.000 0.799 72 L CB -0.507 41.603 42.059 0.087 0.000 0.925 72 L HN 0.462 nan 8.230 nan 0.000 0.446 73 Q N 0.086 119.902 119.800 0.026 0.000 2.425 73 Q HA 0.203 4.544 4.340 0.001 0.000 0.204 73 Q C 0.892 176.893 176.000 0.002 0.000 0.933 73 Q CA 0.245 56.055 55.803 0.013 0.000 0.939 73 Q CB -0.060 28.687 28.738 0.014 0.000 1.044 73 Q HN 0.360 nan 8.270 nan 0.000 0.513 74 A N 2.042 124.860 122.820 -0.002 0.000 2.498 74 A HA 0.159 4.479 4.320 0.001 0.000 0.239 74 A C 0.014 177.576 177.584 -0.036 0.000 1.068 74 A CA 0.163 52.191 52.037 -0.015 0.000 0.766 74 A CB 0.237 19.225 19.000 -0.021 0.000 1.003 74 A HN 0.079 nan 8.150 nan 0.000 0.497 75 K N 3.219 123.600 120.400 -0.032 0.000 2.156 75 K HA 0.498 4.819 4.320 0.001 0.000 0.254 75 K C -2.710 173.852 176.600 -0.062 0.000 0.950 75 K CA -1.914 54.349 56.287 -0.041 0.000 0.849 75 K CB 1.472 33.964 32.500 -0.014 0.000 1.100 75 K HN 0.532 nan 8.250 nan 0.000 0.434 76 P HA -0.027 nan 4.420 nan 0.000 0.271 76 P C -1.253 176.109 177.300 0.103 0.000 1.218 76 P CA -0.216 62.810 63.100 -0.124 0.000 0.780 76 P CB 0.529 32.140 31.700 -0.150 0.000 0.901 77 N N 1.455 120.364 118.700 0.348 0.000 2.671 77 N HA 0.182 4.923 4.740 0.001 0.000 0.303 77 N C 0.936 176.517 175.510 0.119 0.000 1.277 77 N CA -0.846 52.308 53.050 0.173 0.000 0.933 77 N CB -0.466 38.091 38.487 0.117 0.000 1.190 77 N HN 0.113 nan 8.380 nan 0.000 0.600 78 L N -0.658 120.594 121.223 0.048 0.000 2.079 78 L HA -0.026 4.315 4.340 0.001 0.000 0.210 78 L C 2.113 178.989 176.870 0.010 0.000 1.081 78 L CA 2.086 56.940 54.840 0.024 0.000 0.752 78 L CB -1.164 40.896 42.059 0.002 0.000 0.896 78 L HN 0.801 nan 8.230 nan 0.000 0.433 79 A N -1.482 121.315 122.820 -0.040 0.000 1.898 79 A HA -0.235 4.086 4.320 0.001 0.000 0.216 79 A C 2.062 179.613 177.584 -0.055 0.000 1.181 79 A CA 1.772 53.763 52.037 -0.077 0.000 0.620 79 A CB -0.940 17.961 19.000 -0.165 0.000 0.819 79 A HN 0.646 nan 8.150 nan 0.000 0.442 80 H N -0.882 118.207 119.070 0.030 0.000 2.321 80 H HA -0.074 4.483 4.556 0.002 0.000 0.300 80 H C 2.077 177.448 175.328 0.071 0.000 1.087 80 H CA 1.569 57.647 56.048 0.051 0.000 1.319 80 H CB -0.192 29.546 29.762 -0.040 0.000 1.379 80 H HN 0.245 nan 8.280 nan 0.000 0.501 81 V N 0.817 120.830 119.914 0.165 0.000 2.287 81 V HA -0.247 3.874 4.120 0.001 0.000 0.248 81 V C 2.428 178.568 176.094 0.078 0.000 1.053 81 V CA 1.650 64.010 62.300 0.101 0.000 1.027 81 V CB -0.661 31.202 31.823 0.067 0.000 0.646 81 V HN 0.285 nan 8.190 nan 0.000 0.447 82 L N -0.167 121.093 121.223 0.062 0.000 2.043 82 L HA -0.188 4.153 4.340 0.001 0.000 0.212 82 L C 2.215 179.127 176.870 0.070 0.000 1.075 82 L CA 1.933 56.804 54.840 0.051 0.000 0.752 82 L CB -0.622 41.458 42.059 0.035 0.000 0.891 82 L HN 0.218 nan 8.230 nan 0.000 0.432 83 L N -0.644 120.635 121.223 0.093 0.000 2.042 83 L HA -0.213 4.128 4.340 0.001 0.000 0.210 83 L C 2.699 179.614 176.870 0.075 0.000 1.076 83 L CA 1.278 56.173 54.840 0.093 0.000 0.749 83 L CB -1.015 41.117 42.059 0.122 0.000 0.893 83 L HN 0.432 nan 8.230 nan 0.000 0.432 84 A N 0.095 122.968 122.820 0.088 0.000 1.902 84 A HA -0.217 4.103 4.320 0.001 0.000 0.217 84 A C 2.328 179.938 177.584 0.044 0.000 1.181 84 A CA 1.680 53.757 52.037 0.065 0.000 0.623 84 A CB -0.334 18.709 19.000 0.072 0.000 0.818 84 A HN 0.315 nan 8.150 nan 0.000 0.443 85 K N -0.427 119.999 120.400 0.043 0.000 2.097 85 K HA 0.017 4.338 4.320 0.001 0.000 0.205 85 K C 1.828 178.443 176.600 0.025 0.000 1.050 85 K CA 1.162 57.467 56.287 0.029 0.000 0.938 85 K CB -0.325 32.190 32.500 0.026 0.000 0.718 85 K HN 0.467 nan 8.250 nan 0.000 0.442 86 L N 0.793 122.037 121.223 0.034 0.000 2.056 86 L HA -0.174 4.167 4.340 0.001 0.000 0.207 86 L C 2.611 179.491 176.870 0.018 0.000 1.078 86 L CA 1.233 56.091 54.840 0.029 0.000 0.749 86 L CB -0.395 41.693 42.059 0.049 0.000 0.901 86 L HN 0.301 nan 8.230 nan 0.000 0.433 87 E N 0.267 120.479 120.200 0.019 0.000 2.077 87 E HA -0.275 4.076 4.350 0.001 0.000 0.193 87 E C 2.129 178.733 176.600 0.006 0.000 0.989 87 E CA 1.094 57.500 56.400 0.009 0.000 0.800 87 E CB 0.062 29.767 29.700 0.009 0.000 0.746 87 E HN 0.304 nan 8.360 nan 0.000 0.452 88 E N 0.878 121.084 120.200 0.010 0.000 2.153 88 E HA -0.172 4.179 4.350 0.001 0.000 0.194 88 E C 1.387 177.989 176.600 0.003 0.000 0.988 88 E CA 1.047 57.452 56.400 0.007 0.000 0.811 88 E CB 0.092 29.798 29.700 0.010 0.000 0.746 88 E HN 0.242 nan 8.360 nan 0.000 0.466 89 K N -0.961 119.441 120.400 0.003 0.000 2.444 89 K HA 0.100 4.421 4.320 0.001 0.000 0.193 89 K C 0.983 177.579 176.600 -0.006 0.000 1.024 89 K CA 0.484 56.769 56.287 -0.002 0.000 1.077 89 K CB 0.319 32.817 32.500 -0.003 0.000 0.833 89 K HN 0.203 nan 8.250 nan 0.000 0.517 90 G N 1.521 110.318 108.800 -0.005 0.000 2.153 90 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 90 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 90 G C 0.573 175.466 174.900 -0.013 0.000 0.994 90 G CA 0.073 45.168 45.100 -0.009 0.000 0.698 90 G HN 0.297 nan 8.290 nan 0.000 0.521 91 L N -0.324 120.893 121.223 -0.011 0.000 2.509 91 L HA 0.387 4.728 4.340 0.001 0.000 0.222 91 L C 1.400 178.263 176.870 -0.012 0.000 1.123 91 L CA 0.825 55.655 54.840 -0.018 0.000 0.856 91 L CB -0.107 41.941 42.059 -0.018 0.000 0.985 91 L HN 0.607 nan 8.230 nan 0.000 0.456 92 I N -5.354 115.213 120.570 -0.004 0.000 2.656 92 I HA 0.357 4.528 4.170 0.001 0.000 0.292 92 I C 0.516 176.627 176.117 -0.011 0.000 1.144 92 I CA -0.674 60.624 61.300 -0.003 0.000 1.038 92 I CB 2.186 40.191 38.000 0.009 0.000 1.244 92 I HN -0.275 nan 8.210 nan 0.000 0.420 93 E N 4.473 124.663 120.200 -0.017 0.000 2.122 93 E HA 0.417 4.768 4.350 0.001 0.000 0.190 93 E C 0.309 176.893 176.600 -0.026 0.000 0.977 93 E CA 1.309 57.697 56.400 -0.020 0.000 0.820 93 E CB 0.389 30.076 29.700 -0.022 0.000 0.770 93 E HN 0.907 nan 8.360 nan 0.000 0.462 94 A N -1.175 121.624 122.820 -0.036 0.000 2.586 94 A HA 0.599 4.919 4.320 0.001 0.000 0.290 94 A C -1.654 175.884 177.584 -0.078 0.000 1.086 94 A CA -0.521 51.485 52.037 -0.052 0.000 0.665 94 A CB 1.447 20.416 19.000 -0.051 0.000 1.279 94 A HN -0.057 nan 8.150 nan 0.000 0.423 95 V N 1.312 121.156 119.914 -0.116 0.000 2.409 95 V HA 0.470 4.590 4.120 0.001 0.000 0.291 95 V C -0.642 175.339 176.094 -0.189 0.000 1.020 95 V CA -0.136 62.046 62.300 -0.197 0.000 0.848 95 V CB 1.238 32.853 31.823 -0.346 0.000 0.990 95 V HN 0.627 nan 8.190 nan 0.000 0.430 96 I N 4.093 124.561 120.570 -0.170 0.000 2.339 96 I HA 0.515 4.685 4.170 0.001 0.000 0.290 96 I C 0.120 176.140 176.117 -0.161 0.000 0.994 96 I CA 0.003 61.215 61.300 -0.146 0.000 1.191 96 I CB 1.932 39.860 38.000 -0.121 0.000 1.343 96 I HN 0.585 nan 8.210 nan 0.000 0.458 97 T N 4.092 118.556 114.554 -0.149 0.000 2.900 97 T HA 0.310 4.661 4.350 0.001 0.000 0.295 97 T C 0.235 174.817 174.700 -0.196 0.000 1.044 97 T CA -0.396 61.641 62.100 -0.104 0.000 0.995 97 T CB 1.704 70.598 68.868 0.043 0.000 1.072 97 T HN 0.663 nan 8.240 nan 0.000 0.473 98 Q N 1.630 121.307 119.800 -0.205 0.000 2.356 98 Q HA 0.210 4.550 4.340 0.001 0.000 0.205 98 Q C 0.022 175.967 176.000 -0.092 0.000 0.901 98 Q CA -0.122 55.451 55.803 -0.383 0.000 0.938 98 Q CB 0.307 28.927 28.738 -0.197 0.000 1.081 98 Q HN 0.452 nan 8.270 nan 0.000 0.517 99 N N 1.388 120.071 118.700 -0.029 0.000 2.529 99 N HA 0.116 4.857 4.740 0.001 0.000 0.278 99 N C 0.663 176.171 175.510 -0.004 0.000 1.146 99 N CA 0.037 53.090 53.050 0.004 0.000 0.980 99 N CB 1.049 39.559 38.487 0.038 0.000 1.124 99 N HN 0.224 nan 8.380 nan 0.000 0.458 100 I N -2.091 118.464 120.570 -0.024 0.000 4.018 100 I HA 0.180 4.351 4.170 0.001 0.000 0.337 100 I C 0.398 176.513 176.117 -0.003 0.000 1.327 100 I CA -0.158 61.129 61.300 -0.022 0.000 1.100 100 I CB -0.042 37.924 38.000 -0.057 0.000 1.025 100 I HN 0.192 nan 8.210 nan 0.000 0.396 101 D N 0.750 121.144 120.400 -0.011 0.000 2.363 101 D HA -0.128 4.512 4.640 0.001 0.000 0.220 101 D C 1.111 177.389 176.300 -0.036 0.000 0.994 101 D CA 0.002 53.991 54.000 -0.019 0.000 0.890 101 D CB -0.147 40.629 40.800 -0.041 0.000 0.906 101 D HN 0.157 nan 8.370 nan 0.000 0.530 102 R N -0.740 119.747 120.500 -0.022 0.000 3.946 102 R HA -0.184 4.156 4.340 0.001 0.000 0.329 102 R C 0.969 177.217 176.300 -0.087 0.000 1.209 102 R CA 0.576 56.666 56.100 -0.018 0.000 0.909 102 R CB -2.219 28.084 30.300 0.004 0.000 1.355 102 R HN 0.401 nan 8.270 nan 0.000 0.539 103 L N -0.692 120.405 121.223 -0.209 0.000 2.201 103 L HA -0.126 4.214 4.340 0.001 0.000 0.212 103 L C 2.361 178.981 176.870 -0.416 0.000 1.105 103 L CA 1.094 55.668 54.840 -0.443 0.000 0.775 103 L CB -0.412 41.143 42.059 -0.840 0.000 0.913 103 L HN 0.285 nan 8.230 nan 0.000 0.440 104 H N 0.044 119.049 119.070 -0.109 0.000 2.357 104 H HA -0.149 4.405 4.556 -0.003 0.000 0.301 104 H C 2.275 177.595 175.328 -0.013 0.000 1.082 104 H CA 1.451 57.503 56.048 0.006 0.000 1.342 104 H CB 0.017 29.807 29.762 0.048 0.000 1.389 104 H HN 0.371 nan 8.280 nan 0.000 0.511 105 Q N 0.420 120.275 119.800 0.091 0.000 2.119 105 Q HA -0.016 4.324 4.340 0.001 0.000 0.201 105 Q C 2.361 178.370 176.000 0.014 0.000 0.972 105 Q CA 0.733 56.565 55.803 0.048 0.000 0.847 105 Q CB -0.014 28.745 28.738 0.034 0.000 0.903 105 Q HN 0.305 nan 8.270 nan 0.000 0.433 106 R N -0.127 120.358 120.500 -0.026 0.000 2.189 106 R HA 0.018 4.359 4.340 0.001 0.000 0.223 106 R C 1.737 178.021 176.300 -0.027 0.000 1.092 106 R CA 1.045 57.121 56.100 -0.039 0.000 0.989 106 R CB -0.155 30.097 30.300 -0.080 0.000 0.876 106 R HN 0.190 nan 8.270 nan 0.000 0.457 107 A N -0.299 122.512 122.820 -0.015 0.000 2.218 107 A HA 0.239 4.559 4.320 0.001 0.000 0.209 107 A C 1.407 179.019 177.584 0.047 0.000 1.168 107 A CA 0.839 52.894 52.037 0.029 0.000 0.804 107 A CB 0.215 19.270 19.000 0.092 0.000 0.834 107 A HN 0.423 nan 8.150 nan 0.000 0.482 108 G N -1.407 107.418 108.800 0.041 0.000 2.184 108 G HA2 -0.178 3.783 3.960 0.001 0.000 0.206 108 G HA3 -0.178 3.783 3.960 0.001 0.000 0.206 108 G C 0.288 175.214 174.900 0.043 0.000 0.995 108 G CA 0.135 45.257 45.100 0.037 0.000 0.651 108 G HN 0.536 nan 8.290 nan 0.000 0.511 109 S N 0.376 116.115 115.700 0.064 0.000 2.533 109 S HA 0.368 4.839 4.470 0.001 0.000 0.282 109 S C 1.347 175.966 174.600 0.031 0.000 1.304 109 S CA 0.430 58.661 58.200 0.052 0.000 1.063 109 S CB 1.500 64.744 63.200 0.074 0.000 0.881 109 S HN 0.480 nan 8.310 nan 0.000 0.493 110 K N 1.590 121.999 120.400 0.015 0.000 2.214 110 K HA 0.094 4.414 4.320 0.001 0.000 0.201 110 K C 0.423 177.022 176.600 -0.002 0.000 1.049 110 K CA 0.413 56.705 56.287 0.008 0.000 0.978 110 K CB 0.095 32.598 32.500 0.005 0.000 0.842 110 K HN 0.169 nan 8.250 nan 0.000 0.474 111 K N 2.146 122.539 120.400 -0.012 0.000 2.296 111 K HA 0.191 4.512 4.320 0.001 0.000 0.257 111 K C -1.539 175.036 176.600 -0.042 0.000 1.088 111 K CA -0.229 56.043 56.287 -0.024 0.000 0.980 111 K CB 0.716 33.201 32.500 -0.026 0.000 1.430 111 K HN -0.210 nan 8.250 nan 0.000 0.441 112 V N 6.168 126.059 119.914 -0.038 0.000 2.444 112 V HA 0.465 4.585 4.120 0.001 0.000 0.294 112 V C -0.204 175.859 176.094 -0.051 0.000 1.022 112 V CA -0.803 61.462 62.300 -0.059 0.000 0.850 112 V CB 1.541 33.352 31.823 -0.021 0.000 0.992 112 V HN 0.566 nan 8.190 nan 0.000 0.426 113 I N 4.200 124.726 120.570 -0.074 0.000 2.312 113 I HA 0.363 4.534 4.170 0.001 0.000 0.290 113 I C 0.250 176.322 176.117 -0.076 0.000 1.008 113 I CA -0.269 60.991 61.300 -0.065 0.000 1.226 113 I CB 1.252 39.210 38.000 -0.070 0.000 1.371 113 I HN 0.628 nan 8.210 nan 0.000 0.468 114 E N 6.893 127.059 120.200 -0.056 0.000 1.963 114 E HA 0.195 4.546 4.350 0.001 0.000 0.274 114 E C 0.691 177.242 176.600 -0.082 0.000 1.061 114 E CA -0.228 56.133 56.400 -0.063 0.000 0.847 114 E CB 1.131 30.815 29.700 -0.025 0.000 1.083 114 E HN 0.643 nan 8.360 nan 0.000 0.402 115 L N 1.423 122.547 121.223 -0.165 0.000 2.141 115 L HA -0.142 4.199 4.340 0.001 0.000 0.209 115 L C 1.272 178.123 176.870 -0.032 0.000 1.094 115 L CA 1.204 55.941 54.840 -0.171 0.000 0.763 115 L CB -0.267 41.582 42.059 -0.351 0.000 0.908 115 L HN 0.597 nan 8.230 nan 0.000 0.437 116 H N -0.931 118.082 119.070 -0.094 0.000 2.486 116 H HA 0.339 4.896 4.556 0.003 0.000 0.284 116 H C 1.124 176.373 175.328 -0.133 0.000 1.103 116 H CA -0.147 55.816 56.048 -0.142 0.000 1.089 116 H CB 0.381 30.016 29.762 -0.211 0.000 1.603 116 H HN 0.352 nan 8.280 nan 0.000 0.557 117 G N 2.066 110.878 108.800 0.019 0.000 2.593 117 G HA2 -0.306 3.654 3.960 0.001 0.000 0.237 117 G HA3 -0.306 3.654 3.960 0.001 0.000 0.237 117 G C -0.528 174.364 174.900 -0.013 0.000 1.312 117 G CA -0.171 44.927 45.100 -0.003 0.000 0.896 117 G HN 0.703 nan 8.290 nan 0.000 0.574 118 N N -3.011 115.679 118.700 -0.017 0.000 2.708 118 N HA 0.553 5.294 4.740 0.001 0.000 0.257 118 N C 0.311 175.818 175.510 -0.004 0.000 1.373 118 N CA -0.093 52.956 53.050 -0.002 0.000 0.843 118 N CB 1.578 40.080 38.487 0.024 0.000 1.503 118 N HN 1.485 nan 8.380 nan 0.000 0.504 119 V N -3.163 116.776 119.914 0.042 0.000 3.646 119 V HA 0.261 4.381 4.120 0.001 0.000 0.277 119 V C 0.769 177.002 176.094 0.232 0.000 1.274 119 V CA 0.650 63.016 62.300 0.111 0.000 1.164 119 V CB -0.952 30.965 31.823 0.156 0.000 0.926 119 V HN 0.736 nan 8.190 nan 0.000 0.442 120 E N 0.702 121.010 120.200 0.180 0.000 2.251 120 E HA 0.132 4.482 4.350 0.001 0.000 0.194 120 E C 0.289 177.075 176.600 0.311 0.000 0.964 120 E CA 0.193 56.737 56.400 0.240 0.000 0.868 120 E CB 0.370 30.159 29.700 0.148 0.000 0.828 120 E HN 0.721 nan 8.360 nan 0.000 0.481 121 E N 0.062 120.388 120.200 0.210 0.000 2.231 121 E HA 0.381 4.732 4.350 0.001 0.000 0.277 121 E C -1.223 175.490 176.600 0.189 0.000 0.999 121 E CA -0.200 56.347 56.400 0.245 0.000 0.827 121 E CB 1.117 30.915 29.700 0.164 0.000 1.101 121 E HN 0.010 nan 8.360 nan 0.000 0.393 122 Y N 0.831 121.309 120.300 0.298 0.000 2.609 122 Y HA 0.484 5.035 4.550 0.001 0.000 0.342 122 Y C -0.998 175.165 175.900 0.439 0.000 1.058 122 Y CA -0.944 57.341 58.100 0.309 0.000 1.055 122 Y CB 1.756 40.381 38.460 0.275 0.000 1.292 122 Y HN 0.519 nan 8.280 nan 0.000 0.476 123 Y N -1.580 118.967 120.300 0.413 0.000 2.604 123 Y HA 0.496 5.046 4.550 0.001 0.000 0.331 123 Y C -1.175 174.919 175.900 0.322 0.000 1.158 123 Y CA -2.060 56.258 58.100 0.364 0.000 1.056 123 Y CB 0.175 38.773 38.460 0.229 0.000 1.330 123 Y HN 0.805 nan 8.280 nan 0.000 0.457 124 C N 3.234 122.795 119.300 0.435 0.000 2.648 124 C HA 0.204 4.665 4.460 0.001 0.000 0.415 124 C C 1.932 177.099 174.990 0.296 0.000 1.366 124 C CA 0.473 59.655 59.018 0.273 0.000 1.756 124 C CB 0.057 27.965 27.740 0.280 0.000 2.549 124 C HN 0.982 nan 8.230 nan 0.000 0.597 125 V N 6.121 126.142 119.914 0.179 0.000 2.720 125 V HA -0.090 4.030 4.120 0.001 0.000 0.256 125 V C 2.301 178.524 176.094 0.215 0.000 1.082 125 V CA 2.543 64.978 62.300 0.225 0.000 1.101 125 V CB -0.744 31.207 31.823 0.213 0.000 0.693 125 V HN 1.006 nan 8.190 nan 0.000 0.479 126 R N 0.752 121.352 120.500 0.167 0.000 2.040 126 R HA -0.022 4.318 4.340 0.001 0.000 0.219 126 R C 2.294 178.673 176.300 0.132 0.000 1.216 126 R CA 2.360 58.533 56.100 0.122 0.000 0.952 126 R CB -1.368 28.984 30.300 0.087 0.000 0.833 126 R HN 0.667 nan 8.270 nan 0.000 0.456 127 C N 0.192 119.576 119.300 0.140 0.000 2.626 127 C HA 0.403 4.863 4.460 0.001 0.000 0.266 127 C C 0.287 175.365 174.990 0.148 0.000 1.317 127 C CA 0.135 59.227 59.018 0.123 0.000 1.716 127 C CB -0.990 26.815 27.740 0.107 0.000 1.819 127 C HN 0.751 nan 8.230 nan 0.000 0.578 128 E N -0.215 120.123 120.200 0.230 0.000 3.286 128 E HA -0.265 4.085 4.350 0.001 0.000 0.292 128 E C 0.243 176.990 176.600 0.246 0.000 0.928 128 E CA 0.919 57.481 56.400 0.270 0.000 0.982 128 E CB -1.257 28.503 29.700 0.100 0.000 1.500 128 E HN 0.881 nan 8.360 nan 0.000 0.441 129 K N 2.084 122.634 120.400 0.250 0.000 2.484 129 K HA 0.010 4.330 4.320 0.001 0.000 0.280 129 K C -0.196 176.550 176.600 0.243 0.000 1.013 129 K CA 0.461 56.858 56.287 0.184 0.000 1.029 129 K CB 0.520 33.139 32.500 0.199 0.000 0.902 129 K HN -0.028 nan 8.250 nan 0.000 0.481 130 K N 3.312 123.754 120.400 0.070 0.000 2.270 130 K HA 0.156 4.476 4.320 0.001 0.000 0.276 130 K C -0.957 175.585 176.600 -0.097 0.000 1.023 130 K CA -0.098 56.256 56.287 0.112 0.000 0.955 130 K CB 0.578 33.113 32.500 0.058 0.000 0.975 130 K HN 0.405 nan 8.250 nan 0.000 0.471 131 Y N -0.575 119.852 120.300 0.212 0.000 2.588 131 Y HA 0.168 4.718 4.550 0.001 0.000 0.343 131 Y C 0.409 176.433 175.900 0.207 0.000 1.065 131 Y CA -0.894 57.307 58.100 0.168 0.000 1.038 131 Y CB 2.200 40.749 38.460 0.149 0.000 1.297 131 Y HN 0.658 nan 8.280 nan 0.000 0.467 132 T N -2.238 112.487 114.554 0.285 0.000 2.927 132 T HA 0.279 4.630 4.350 0.001 0.000 0.281 132 T C 0.807 175.597 174.700 0.150 0.000 0.998 132 T CA -0.504 61.731 62.100 0.226 0.000 1.019 132 T CB 1.488 70.429 68.868 0.122 0.000 1.061 132 T HN 0.567 nan 8.240 nan 0.000 0.518 133 V N 0.783 120.817 119.914 0.200 0.000 2.490 133 V HA -0.107 4.013 4.120 0.001 0.000 0.250 133 V C 2.359 178.347 176.094 -0.177 0.000 1.061 133 V CA 2.050 64.385 62.300 0.058 0.000 1.064 133 V CB -0.876 31.133 31.823 0.310 0.000 0.670 133 V HN 0.997 nan 8.190 nan 0.000 0.461 134 E N -0.705 119.439 120.200 -0.094 0.000 2.208 134 E HA -0.163 4.188 4.350 0.001 0.000 0.193 134 E C 1.818 178.330 176.600 -0.147 0.000 0.988 134 E CA 1.119 57.431 56.400 -0.148 0.000 0.828 134 E CB -0.040 29.615 29.700 -0.074 0.000 0.763 134 E HN 0.657 nan 8.360 nan 0.000 0.478 135 D N 0.131 120.482 120.400 -0.081 0.000 2.097 135 D HA -0.117 4.524 4.640 0.001 0.000 0.197 135 D C 2.044 178.251 176.300 -0.155 0.000 0.984 135 D CA 0.766 54.745 54.000 -0.035 0.000 0.826 135 D CB -0.115 40.774 40.800 0.148 0.000 0.973 135 D HN 0.021 nan 8.370 nan 0.000 0.460 136 V N 1.446 121.191 119.914 -0.283 0.000 2.343 136 V HA -0.213 3.908 4.120 0.001 0.000 0.247 136 V C 2.526 178.394 176.094 -0.376 0.000 1.051 136 V CA 1.070 63.125 62.300 -0.408 0.000 1.036 136 V CB -0.352 31.067 31.823 -0.673 0.000 0.654 136 V HN 0.188 nan 8.190 nan 0.000 0.451 137 I N -0.039 120.246 120.570 -0.475 0.000 2.286 137 I HA -0.253 3.917 4.170 0.001 0.000 0.248 137 I C 2.573 178.530 176.117 -0.267 0.000 1.115 137 I CA 1.596 62.594 61.300 -0.503 0.000 1.392 137 I CB -0.385 37.245 38.000 -0.617 0.000 1.065 137 I HN 0.262 nan 8.210 nan 0.000 0.418 138 K N 1.801 122.076 120.400 -0.208 0.000 2.026 138 K HA -0.178 4.143 4.320 0.001 0.000 0.208 138 K C 1.960 178.489 176.600 -0.119 0.000 1.048 138 K CA 1.729 57.937 56.287 -0.131 0.000 0.929 138 K CB -0.167 32.277 32.500 -0.092 0.000 0.713 138 K HN 0.129 nan 8.250 nan 0.000 0.439 139 K N 0.112 120.426 120.400 -0.143 0.000 2.097 139 K HA -0.057 4.264 4.320 0.001 0.000 0.206 139 K C 1.877 178.400 176.600 -0.129 0.000 1.049 139 K CA 1.397 57.602 56.287 -0.137 0.000 0.933 139 K CB -0.190 32.197 32.500 -0.187 0.000 0.717 139 K HN 0.150 nan 8.250 nan 0.000 0.442 140 L N 1.036 122.171 121.223 -0.147 0.000 2.633 140 L HA -0.116 4.224 4.340 0.001 0.000 0.235 140 L C 1.624 178.463 176.870 -0.052 0.000 1.163 140 L CA 0.721 55.504 54.840 -0.095 0.000 0.859 140 L CB -0.238 41.788 42.059 -0.055 0.000 0.973 140 L HN 0.216 nan 8.230 nan 0.000 0.451 141 E N -0.506 119.656 120.200 -0.064 0.000 2.371 141 E HA -0.065 4.286 4.350 0.001 0.000 0.194 141 E C 1.290 177.871 176.600 -0.032 0.000 1.012 141 E CA 0.966 57.340 56.400 -0.043 0.000 0.860 141 E CB 0.288 29.957 29.700 -0.050 0.000 0.811 141 E HN 0.407 nan 8.360 nan 0.000 0.502 142 S N -0.962 114.715 115.700 -0.038 0.000 2.941 142 S HA 0.338 4.808 4.470 0.001 0.000 0.251 142 S C -0.194 174.388 174.600 -0.030 0.000 1.029 142 S CA -0.619 57.564 58.200 -0.029 0.000 1.062 142 S CB 1.045 64.228 63.200 -0.029 0.000 0.977 142 S HN -0.009 nan 8.310 nan 0.000 0.552 143 S N 1.111 116.792 115.700 -0.033 0.000 2.597 143 S HA 0.317 4.788 4.470 0.001 0.000 0.274 143 S C -0.785 173.802 174.600 -0.022 0.000 1.132 143 S CA -0.188 57.993 58.200 -0.031 0.000 0.835 143 S CB 0.995 64.165 63.200 -0.050 0.000 1.092 143 S HN 0.314 nan 8.310 nan 0.000 0.457 144 D N 1.066 121.465 120.400 -0.003 0.000 2.323 144 D HA 0.057 4.698 4.640 0.001 0.000 0.209 144 D C 0.819 177.144 176.300 0.042 0.000 0.973 144 D CA 0.982 55.001 54.000 0.032 0.000 0.874 144 D CB -0.119 40.706 40.800 0.042 0.000 0.930 144 D HN 0.677 nan 8.370 nan 0.000 0.521 145 V N -3.194 116.709 119.914 -0.019 0.000 2.851 145 V HA 0.501 4.622 4.120 0.001 0.000 0.307 145 V C -3.163 172.837 176.094 -0.157 0.000 1.129 145 V CA -2.125 60.137 62.300 -0.064 0.000 0.932 145 V CB 2.316 34.168 31.823 0.048 0.000 1.024 145 V HN -0.210 nan 8.190 nan 0.000 0.426 146 P HA 0.429 nan 4.420 nan 0.000 0.276 146 P C -0.948 176.241 177.300 -0.185 0.000 1.243 146 P CA -0.018 62.915 63.100 -0.277 0.000 0.768 146 P CB 1.227 32.685 31.700 -0.404 0.000 0.856 147 L N 3.209 124.331 121.223 -0.168 0.000 2.346 147 L HA 0.406 4.747 4.340 0.001 0.000 0.274 147 L C 0.890 177.674 176.870 -0.143 0.000 1.007 147 L CA -1.137 53.636 54.840 -0.112 0.000 0.818 147 L CB 2.036 44.059 42.059 -0.059 0.000 1.284 147 L HN 0.437 nan 8.230 nan 0.000 0.424 148 C N 1.821 121.076 119.300 -0.075 0.000 2.657 148 C HA 0.004 4.464 4.460 0.001 0.000 0.420 148 C C 1.456 176.495 174.990 0.082 0.000 1.323 148 C CA -0.295 58.736 59.018 0.022 0.000 1.894 148 C CB -0.225 27.590 27.740 0.125 0.000 2.681 148 C HN 0.809 nan 8.230 nan 0.000 0.613 149 D N 2.546 123.058 120.400 0.187 0.000 2.349 149 D HA 0.017 4.657 4.640 0.001 0.000 0.224 149 D C 0.733 177.097 176.300 0.108 0.000 1.029 149 D CA 0.787 54.868 54.000 0.135 0.000 0.879 149 D CB 0.246 41.146 40.800 0.167 0.000 0.906 149 D HN 0.664 nan 8.370 nan 0.000 0.528 150 D N -0.788 119.683 120.400 0.119 0.000 2.725 150 D HA -0.017 4.624 4.640 0.001 0.000 0.269 150 D C 1.844 178.184 176.300 0.067 0.000 1.018 150 D CA 0.513 54.565 54.000 0.088 0.000 0.956 150 D CB 0.064 40.923 40.800 0.098 0.000 1.141 150 D HN 0.254 nan 8.370 nan 0.000 0.478 151 C N -0.454 118.890 119.300 0.073 0.000 3.336 151 C HA 0.458 4.919 4.460 0.001 0.000 0.291 151 C C 0.826 175.841 174.990 0.042 0.000 1.363 151 C CA -0.527 58.523 59.018 0.053 0.000 1.737 151 C CB -1.140 26.634 27.740 0.058 0.000 2.274 151 C HN 0.348 nan 8.230 nan 0.000 0.663 152 N N 1.027 119.752 118.700 0.042 0.000 2.708 152 N HA -0.174 4.566 4.740 0.001 0.000 0.251 152 N C -0.071 175.449 175.510 0.016 0.000 1.123 152 N CA 0.958 54.021 53.050 0.022 0.000 0.739 152 N CB -1.387 37.109 38.487 0.014 0.000 1.113 152 N HN 0.761 nan 8.380 nan 0.000 0.561 153 S N -0.485 115.234 115.700 0.032 0.000 2.655 153 S HA 0.450 4.920 4.470 0.001 0.000 0.265 153 S C 0.138 174.756 174.600 0.030 0.000 1.240 153 S CA -0.706 57.514 58.200 0.033 0.000 0.986 153 S CB 1.010 64.242 63.200 0.054 0.000 0.985 153 S HN 0.363 nan 8.310 nan 0.000 0.562 154 L N 1.752 123.001 121.223 0.044 0.000 2.410 154 L HA 0.367 4.708 4.340 0.001 0.000 0.273 154 L C -0.840 176.093 176.870 0.105 0.000 1.152 154 L CA 0.525 55.405 54.840 0.067 0.000 0.855 154 L CB -0.263 41.843 42.059 0.078 0.000 1.129 154 L HN 0.470 nan 8.230 nan 0.000 0.463 155 I N 5.873 126.500 120.570 0.094 0.000 2.331 155 I HA 0.387 4.557 4.170 0.001 0.000 0.292 155 I C 0.091 176.416 176.117 0.347 0.000 0.998 155 I CA -0.523 60.842 61.300 0.109 0.000 1.267 155 I CB 0.740 38.684 38.000 -0.093 0.000 1.386 155 I HN 0.704 nan 8.210 nan 0.000 0.476 156 R N 7.557 128.184 120.500 0.212 0.000 2.832 156 R HA 0.690 5.031 4.340 0.001 0.000 0.271 156 R C -2.952 173.302 176.300 -0.076 0.000 0.996 156 R CA -2.025 54.188 56.100 0.188 0.000 0.977 156 R CB 1.282 31.532 30.300 -0.083 0.000 1.168 156 R HN 0.186 nan 8.270 nan 0.000 0.482 157 P HA 0.007 nan 4.420 nan 0.000 0.275 157 P C -0.887 176.197 177.300 -0.361 0.000 1.228 157 P CA -0.373 62.265 63.100 -0.769 0.000 0.786 157 P CB 0.663 32.037 31.700 -0.544 0.000 0.927 158 N N 2.458 121.025 118.700 -0.222 0.000 3.259 158 N HA 0.133 4.874 4.740 0.001 0.000 0.308 158 N C -0.192 175.310 175.510 -0.013 0.000 1.334 158 N CA -0.390 52.724 53.050 0.107 0.000 1.202 158 N CB -1.302 37.298 38.487 0.187 0.000 1.485 158 N HN 0.367 nan 8.380 nan 0.000 0.549 159 I N -2.521 117.991 120.570 -0.096 0.000 2.740 159 I HA 0.544 4.715 4.170 0.001 0.000 0.303 159 I C -0.675 175.353 176.117 -0.150 0.000 1.044 159 I CA -1.230 59.967 61.300 -0.170 0.000 1.064 159 I CB 1.903 39.707 38.000 -0.326 0.000 1.249 159 I HN -0.322 nan 8.210 nan 0.000 0.433 160 V N 5.339 125.158 119.914 -0.159 0.000 2.389 160 V HA 0.268 4.388 4.120 0.001 0.000 0.264 160 V C -0.047 175.882 176.094 -0.276 0.000 1.049 160 V CA 0.084 62.313 62.300 -0.117 0.000 0.932 160 V CB -0.101 31.669 31.823 -0.088 0.000 1.011 160 V HN 0.476 nan 8.190 nan 0.000 0.475 161 F N 3.746 123.565 119.950 -0.219 0.000 2.380 161 F HA 0.453 4.981 4.527 0.002 0.000 0.325 161 F C 0.573 176.271 175.800 -0.171 0.000 1.136 161 F CA -0.380 57.514 58.000 -0.176 0.000 1.171 161 F CB 0.548 39.477 39.000 -0.119 0.000 1.230 161 F HN 0.299 nan 8.300 nan 0.000 0.554 162 F N 1.156 121.201 119.950 0.159 0.000 2.572 162 F HA 0.325 4.853 4.527 0.001 0.000 0.370 162 F C 1.232 177.100 175.800 0.114 0.000 1.103 162 F CA 1.016 59.065 58.000 0.081 0.000 1.286 162 F CB 0.027 39.074 39.000 0.078 0.000 1.105 162 F HN 0.655 nan 8.300 nan 0.000 0.583 163 G N 1.542 110.503 108.800 0.269 0.000 2.194 163 G HA2 -0.225 3.736 3.960 0.001 0.000 0.236 163 G HA3 -0.225 3.736 3.960 0.001 0.000 0.236 163 G C 0.040 175.026 174.900 0.143 0.000 0.987 163 G CA -0.228 44.984 45.100 0.187 0.000 0.635 163 G HN 0.564 nan 8.290 nan 0.000 0.520 164 E N 0.183 120.461 120.200 0.130 0.000 2.212 164 E HA 0.471 4.821 4.350 0.001 0.000 0.270 164 E C -0.485 176.164 176.600 0.083 0.000 0.956 164 E CA -0.961 55.505 56.400 0.109 0.000 0.825 164 E CB 0.703 30.475 29.700 0.119 0.000 1.167 164 E HN 0.175 nan 8.360 nan 0.000 0.400 165 N N 1.064 119.813 118.700 0.081 0.000 2.529 165 N HA 0.170 4.910 4.740 0.001 0.000 0.278 165 N C -0.784 174.764 175.510 0.063 0.000 1.146 165 N CA -0.265 52.826 53.050 0.069 0.000 0.980 165 N CB 0.426 38.951 38.487 0.063 0.000 1.124 165 N HN 0.203 nan 8.380 nan 0.000 0.458 166 L N 3.061 124.322 121.223 0.063 0.000 2.453 166 L HA 0.322 4.662 4.340 0.001 0.000 0.261 166 L C -1.669 175.228 176.870 0.046 0.000 1.179 166 L CA -1.426 53.452 54.840 0.063 0.000 0.813 166 L CB -0.268 41.839 42.059 0.080 0.000 1.110 166 L HN 0.504 nan 8.230 nan 0.000 0.466 167 P HA -0.025 nan 4.420 nan 0.000 0.262 167 P C -0.317 176.992 177.300 0.015 0.000 1.199 167 P CA -0.175 62.937 63.100 0.020 0.000 0.763 167 P CB 0.746 32.452 31.700 0.009 0.000 0.790 168 Q N 2.361 122.169 119.800 0.014 0.000 2.084 168 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 168 Q C 1.369 177.370 176.000 0.003 0.000 0.978 168 Q CA 1.695 57.505 55.803 0.011 0.000 0.844 168 Q CB -0.418 28.327 28.738 0.012 0.000 0.898 168 Q HN 0.547 nan 8.270 nan 0.000 0.426 169 D N 0.443 120.842 120.400 -0.002 0.000 2.097 169 D HA -0.105 4.536 4.640 0.001 0.000 0.195 169 D C 1.763 178.056 176.300 -0.011 0.000 0.989 169 D CA 1.440 55.436 54.000 -0.007 0.000 0.827 169 D CB -0.038 40.756 40.800 -0.009 0.000 0.966 169 D HN 0.222 nan 8.370 nan 0.000 0.456 170 A N 1.067 123.880 122.820 -0.013 0.000 1.877 170 A HA -0.161 4.160 4.320 0.001 0.000 0.216 170 A C 2.191 179.759 177.584 -0.025 0.000 1.186 170 A CA 1.081 53.104 52.037 -0.022 0.000 0.620 170 A CB -0.774 18.211 19.000 -0.025 0.000 0.822 170 A HN 0.229 nan 8.150 nan 0.000 0.443 171 L N -0.021 121.193 121.223 -0.015 0.000 2.017 171 L HA -0.142 4.199 4.340 0.001 0.000 0.208 171 L C 2.442 179.304 176.870 -0.014 0.000 1.073 171 L CA 2.029 56.861 54.840 -0.013 0.000 0.745 171 L CB -0.660 41.403 42.059 0.006 0.000 0.894 171 L HN 0.368 nan 8.230 nan 0.000 0.432 172 R N -0.592 119.902 120.500 -0.009 0.000 2.081 172 R HA -0.193 4.147 4.340 0.001 0.000 0.235 172 R C 2.269 178.559 176.300 -0.016 0.000 1.131 172 R CA 1.609 57.704 56.100 -0.009 0.000 0.960 172 R CB -0.396 29.901 30.300 -0.005 0.000 0.856 172 R HN 0.547 nan 8.270 nan 0.000 0.436 173 E N 0.548 120.736 120.200 -0.020 0.000 2.072 173 E HA -0.163 4.187 4.350 0.001 0.000 0.191 173 E C 1.944 178.525 176.600 -0.032 0.000 0.985 173 E CA 1.018 57.403 56.400 -0.025 0.000 0.801 173 E CB 0.010 29.694 29.700 -0.026 0.000 0.750 173 E HN 0.367 nan 8.360 nan 0.000 0.452 174 A N 1.109 123.906 122.820 -0.039 0.000 1.877 174 A HA -0.171 4.149 4.320 0.001 0.000 0.216 174 A C 2.151 179.707 177.584 -0.046 0.000 1.186 174 A CA 1.304 53.310 52.037 -0.051 0.000 0.620 174 A CB -0.636 18.327 19.000 -0.063 0.000 0.822 174 A HN 0.313 nan 8.150 nan 0.000 0.443 175 I N -0.322 120.227 120.570 -0.035 0.000 2.163 175 I HA -0.229 3.942 4.170 0.001 0.000 0.243 175 I C 2.732 178.833 176.117 -0.028 0.000 1.085 175 I CA 1.203 62.484 61.300 -0.031 0.000 1.347 175 I CB -0.724 37.265 38.000 -0.018 0.000 1.044 175 I HN 0.413 nan 8.210 nan 0.000 0.408 176 G N 1.014 109.800 108.800 -0.024 0.000 2.446 176 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 176 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 176 G C 1.719 176.604 174.900 -0.025 0.000 1.168 176 G CA 0.585 45.673 45.100 -0.021 0.000 0.771 176 G HN 0.266 nan 8.290 nan 0.000 0.551 177 L N 0.668 121.874 121.223 -0.030 0.000 2.056 177 L HA -0.063 4.278 4.340 0.001 0.000 0.207 177 L C 3.200 180.049 176.870 -0.035 0.000 1.078 177 L CA 1.186 56.007 54.840 -0.032 0.000 0.749 177 L CB -0.292 41.745 42.059 -0.038 0.000 0.901 177 L HN 0.184 nan 8.230 nan 0.000 0.433 178 S N -0.368 115.307 115.700 -0.042 0.000 2.383 178 S HA -0.158 4.313 4.470 0.001 0.000 0.227 178 S C 2.169 176.746 174.600 -0.039 0.000 1.026 178 S CA 1.444 59.615 58.200 -0.047 0.000 0.981 178 S CB -0.216 62.947 63.200 -0.062 0.000 0.818 178 S HN 0.616 nan 8.310 nan 0.000 0.472 179 S N 2.020 117.700 115.700 -0.032 0.000 2.406 179 S HA 0.018 4.488 4.470 0.001 0.000 0.228 179 S C 1.687 176.275 174.600 -0.020 0.000 1.020 179 S CA 0.403 58.588 58.200 -0.024 0.000 0.965 179 S CB -0.259 62.929 63.200 -0.019 0.000 0.798 179 S HN 0.446 nan 8.310 nan 0.000 0.488 180 R N 1.395 121.883 120.500 -0.021 0.000 2.246 180 R HA 0.393 4.734 4.340 0.001 0.000 0.199 180 R C 0.875 177.164 176.300 -0.018 0.000 0.984 180 R CA 0.473 56.562 56.100 -0.018 0.000 1.015 180 R CB -0.258 30.032 30.300 -0.017 0.000 0.930 180 R HN 0.469 nan 8.270 nan 0.000 0.475 181 A N 1.423 124.230 122.820 -0.022 0.000 2.477 181 A HA 0.080 4.400 4.320 0.001 0.000 0.246 181 A C 1.153 178.726 177.584 -0.017 0.000 1.078 181 A CA 0.014 52.039 52.037 -0.021 0.000 0.770 181 A CB 0.416 19.402 19.000 -0.024 0.000 1.011 181 A HN 0.344 nan 8.150 nan 0.000 0.494 182 S N 1.393 117.084 115.700 -0.015 0.000 2.528 182 S HA 0.268 4.739 4.470 0.001 0.000 0.219 182 S C 0.110 174.705 174.600 -0.009 0.000 0.985 182 S CA 0.393 58.585 58.200 -0.013 0.000 0.914 182 S CB -0.290 62.902 63.200 -0.014 0.000 0.776 182 S HN 1.001 nan 8.310 nan 0.000 0.526 183 L N 1.395 122.612 121.223 -0.009 0.000 2.505 183 L HA 0.749 5.089 4.340 0.001 0.000 0.266 183 L C -1.349 175.525 176.870 0.005 0.000 0.954 183 L CA -0.829 54.011 54.840 0.002 0.000 0.852 183 L CB 2.153 44.210 42.059 -0.003 0.000 1.282 183 L HN 0.270 nan 8.230 nan 0.000 0.403 184 M N 6.620 126.226 119.600 0.010 0.000 2.227 184 M HA 0.647 5.128 4.480 0.001 0.000 0.335 184 M C -1.826 174.489 176.300 0.025 0.000 1.053 184 M CA -0.103 55.197 55.300 -0.001 0.000 0.973 184 M CB 1.159 33.740 32.600 -0.030 0.000 1.623 184 M HN 0.459 nan 8.290 nan 0.000 0.434 185 I N 5.914 126.502 120.570 0.029 0.000 2.382 185 I HA 0.403 4.574 4.170 0.001 0.000 0.285 185 I C -0.911 175.193 176.117 -0.022 0.000 1.007 185 I CA -1.018 60.309 61.300 0.043 0.000 1.142 185 I CB 1.486 39.560 38.000 0.124 0.000 1.289 185 I HN 0.394 nan 8.210 nan 0.000 0.453 186 V N 7.723 127.606 119.914 -0.051 0.000 2.465 186 V HA 0.407 4.528 4.120 0.001 0.000 0.279 186 V C 0.036 176.062 176.094 -0.113 0.000 1.045 186 V CA -0.349 61.907 62.300 -0.073 0.000 0.938 186 V CB 1.551 33.336 31.823 -0.064 0.000 0.986 186 V HN 0.475 nan 8.190 nan 0.000 0.467 187 L N 4.098 125.264 121.223 -0.096 0.000 2.372 187 L HA 0.647 4.988 4.340 0.001 0.000 0.274 187 L C 0.909 177.734 176.870 -0.076 0.000 0.988 187 L CA -0.465 54.303 54.840 -0.120 0.000 0.833 187 L CB 1.655 43.657 42.059 -0.095 0.000 1.236 187 L HN 0.864 nan 8.230 nan 0.000 0.410 188 G N 1.842 110.592 108.800 -0.084 0.000 2.221 188 G HA2 -0.266 3.694 3.960 0.001 0.000 0.265 188 G HA3 -0.266 3.694 3.960 0.001 0.000 0.265 188 G C 0.037 174.921 174.900 -0.026 0.000 1.041 188 G CA 0.670 45.740 45.100 -0.050 0.000 0.807 188 G HN 0.595 nan 8.290 nan 0.000 0.502 189 S N -1.095 114.588 115.700 -0.028 0.000 2.561 189 S HA 0.672 5.143 4.470 0.001 0.000 0.303 189 S C 1.280 175.881 174.600 0.002 0.000 1.110 189 S CA 0.478 58.671 58.200 -0.011 0.000 1.034 189 S CB 1.612 64.798 63.200 -0.022 0.000 1.010 189 S HN 0.459 nan 8.310 nan 0.000 0.482 190 S N 3.902 119.613 115.700 0.018 0.000 2.515 190 S HA 0.135 4.605 4.470 0.001 0.000 0.231 190 S C 0.701 175.332 174.600 0.052 0.000 0.987 190 S CA 0.183 58.401 58.200 0.030 0.000 0.936 190 S CB -0.751 62.468 63.200 0.032 0.000 0.766 190 S HN 0.855 nan 8.310 nan 0.000 0.528 191 L N 0.317 121.565 121.223 0.041 0.000 3.597 191 L HA -0.168 4.173 4.340 0.001 0.000 0.440 191 L C 0.677 177.577 176.870 0.050 0.000 1.277 191 L CA -0.042 54.827 54.840 0.048 0.000 0.852 191 L CB -1.791 40.374 42.059 0.177 0.000 1.708 191 L HN 0.333 nan 8.230 nan 0.000 0.885 192 V N -4.502 115.438 119.914 0.044 0.000 3.477 192 V HA 0.314 4.435 4.120 0.001 0.000 0.297 192 V C 0.739 176.941 176.094 0.179 0.000 1.433 192 V CA -0.101 62.270 62.300 0.118 0.000 1.052 192 V CB 1.225 33.116 31.823 0.113 0.000 0.895 192 V HN 0.104 nan 8.190 nan 0.000 0.438 193 V N 1.817 121.790 119.914 0.098 0.000 2.370 193 V HA 0.548 4.668 4.120 0.001 0.000 0.279 193 V C -0.551 175.593 176.094 0.083 0.000 1.029 193 V CA -0.495 61.934 62.300 0.215 0.000 0.870 193 V CB 0.825 32.789 31.823 0.235 0.000 0.984 193 V HN 0.378 nan 8.190 nan 0.000 0.451 194 Y N 5.725 126.123 120.300 0.164 0.000 2.453 194 Y HA 0.468 5.020 4.550 0.003 0.000 0.326 194 Y C -0.896 175.081 175.900 0.127 0.000 1.186 194 Y CA -2.036 56.144 58.100 0.132 0.000 1.200 194 Y CB 0.961 39.490 38.460 0.116 0.000 1.247 194 Y HN 0.437 nan 8.280 nan 0.000 0.482 195 P HA 0.079 nan 4.420 nan 0.000 0.249 195 P C 0.727 178.049 177.300 0.036 0.000 1.229 195 P CA 0.777 64.004 63.100 0.211 0.000 0.788 195 P CB 0.104 31.900 31.700 0.160 0.000 1.072 196 A N 1.451 124.278 122.820 0.011 0.000 1.978 196 A HA -0.093 4.228 4.320 0.001 0.000 0.220 196 A C 2.396 179.869 177.584 -0.184 0.000 1.170 196 A CA 1.869 53.857 52.037 -0.081 0.000 0.636 196 A CB -1.293 17.664 19.000 -0.073 0.000 0.810 196 A HN 0.274 nan 8.150 nan 0.000 0.448 197 A N -0.521 122.110 122.820 -0.315 0.000 2.070 197 A HA -0.124 4.197 4.320 0.001 0.000 0.220 197 A C 1.775 179.073 177.584 -0.478 0.000 1.159 197 A CA 1.486 53.268 52.037 -0.426 0.000 0.656 197 A CB -0.380 18.191 19.000 -0.714 0.000 0.800 197 A HN 0.662 nan 8.150 nan 0.000 0.453 198 E N -0.462 119.533 120.200 -0.341 0.000 2.478 198 E HA 0.110 4.461 4.350 0.001 0.000 0.194 198 E C 1.499 177.947 176.600 -0.255 0.000 1.045 198 E CA -0.158 56.084 56.400 -0.264 0.000 0.868 198 E CB -0.069 29.636 29.700 0.009 0.000 0.885 198 E HN 0.627 nan 8.360 nan 0.000 0.505 199 L N 0.911 122.001 121.223 -0.222 0.000 2.046 199 L HA -0.138 4.203 4.340 0.001 0.000 0.208 199 L C -0.651 176.100 176.870 -0.198 0.000 1.077 199 L CA 1.382 56.121 54.840 -0.169 0.000 0.747 199 L CB -1.339 40.637 42.059 -0.138 0.000 0.896 199 L HN 0.099 nan 8.230 nan 0.000 0.432 200 P HA -0.176 nan 4.420 nan 0.000 0.218 200 P C 1.692 178.836 177.300 -0.260 0.000 1.149 200 P CA 0.958 63.907 63.100 -0.252 0.000 0.817 200 P CB 0.082 31.602 31.700 -0.299 0.000 0.785 201 L N -0.833 120.160 121.223 -0.384 0.000 2.093 201 L HA -0.078 4.262 4.340 0.001 0.000 0.208 201 L C 2.049 178.850 176.870 -0.115 0.000 1.085 201 L CA 1.651 56.340 54.840 -0.252 0.000 0.755 201 L CB -1.096 40.799 42.059 -0.273 0.000 0.904 201 L HN -0.118 nan 8.230 nan 0.000 0.435 202 I N -1.033 119.469 120.570 -0.114 0.000 2.226 202 I HA -0.287 3.884 4.170 0.001 0.000 0.245 202 I C 2.179 178.265 176.117 -0.052 0.000 1.100 202 I CA 1.560 62.822 61.300 -0.063 0.000 1.374 202 I CB -0.595 37.371 38.000 -0.058 0.000 1.057 202 I HN 0.265 nan 8.210 nan 0.000 0.413 203 T N 0.492 115.007 114.554 -0.066 0.000 2.674 203 T HA -0.145 4.206 4.350 0.001 0.000 0.265 203 T C 2.012 176.694 174.700 -0.031 0.000 1.039 203 T CA 1.447 63.519 62.100 -0.047 0.000 1.150 203 T CB -0.302 68.535 68.868 -0.051 0.000 0.864 203 T HN 0.094 nan 8.240 nan 0.000 0.427 204 V N 1.678 121.571 119.914 -0.034 0.000 2.295 204 V HA -0.150 3.971 4.120 0.001 0.000 0.246 204 V C 2.729 178.820 176.094 -0.004 0.000 1.049 204 V CA 1.495 63.787 62.300 -0.012 0.000 1.024 204 V CB -0.502 31.320 31.823 -0.003 0.000 0.648 204 V HN 0.314 nan 8.190 nan 0.000 0.447 205 R N 0.214 120.711 120.500 -0.006 0.000 2.152 205 R HA -0.062 4.278 4.340 0.001 0.000 0.232 205 R C 2.281 178.580 176.300 -0.001 0.000 1.117 205 R CA 1.380 57.481 56.100 0.003 0.000 0.981 205 R CB -0.783 29.520 30.300 0.005 0.000 0.870 205 R HN 0.504 nan 8.270 nan 0.000 0.451 206 S N -1.038 114.658 115.700 -0.008 0.000 2.527 206 S HA 0.130 4.601 4.470 0.001 0.000 0.222 206 S C 1.256 175.853 174.600 -0.005 0.000 0.985 206 S CA 0.793 58.988 58.200 -0.007 0.000 0.921 206 S CB 0.685 63.877 63.200 -0.013 0.000 0.772 206 S HN 0.634 nan 8.310 nan 0.000 0.529 207 G N 0.583 109.381 108.800 -0.004 0.000 2.205 207 G HA2 -0.083 3.878 3.960 0.001 0.000 0.180 207 G HA3 -0.083 3.878 3.960 0.001 0.000 0.180 207 G C 0.249 175.148 174.900 -0.002 0.000 1.004 207 G CA -0.403 44.696 45.100 -0.002 0.000 0.670 207 G HN 0.755 nan 8.290 nan 0.000 0.496 208 G N -0.244 108.553 108.800 -0.005 0.000 2.522 208 G HA2 0.603 4.564 3.960 0.001 0.000 0.304 208 G HA3 0.603 4.564 3.960 0.001 0.000 0.304 208 G C -0.153 174.748 174.900 0.001 0.000 1.210 208 G CA -0.506 44.592 45.100 -0.005 0.000 0.960 208 G HN 0.340 nan 8.290 nan 0.000 0.497 209 K N -1.010 119.394 120.400 0.006 0.000 2.118 209 K HA 0.548 4.869 4.320 0.001 0.000 0.254 209 K C -1.245 175.369 176.600 0.025 0.000 0.961 209 K CA -0.658 55.640 56.287 0.019 0.000 0.876 209 K CB 2.026 34.541 32.500 0.026 0.000 1.077 209 K HN 0.223 nan 8.250 nan 0.000 0.440 210 L N 1.924 123.168 121.223 0.035 0.000 2.356 210 L HA 0.429 4.770 4.340 0.001 0.000 0.277 210 L C -1.516 175.396 176.870 0.070 0.000 0.996 210 L CA -0.605 54.258 54.840 0.037 0.000 0.822 210 L CB 1.878 43.947 42.059 0.016 0.000 1.256 210 L HN 0.322 nan 8.230 nan 0.000 0.413 211 V N 6.625 126.593 119.914 0.091 0.000 2.448 211 V HA 0.536 4.657 4.120 0.001 0.000 0.295 211 V C -0.133 175.989 176.094 0.047 0.000 1.025 211 V CA -0.387 61.993 62.300 0.133 0.000 0.859 211 V CB 1.770 33.756 31.823 0.272 0.000 0.988 211 V HN 0.634 nan 8.190 nan 0.000 0.431 212 I N 5.010 125.596 120.570 0.027 0.000 2.406 212 I HA 0.498 4.669 4.170 0.001 0.000 0.290 212 I C -0.817 175.244 176.117 -0.094 0.000 0.999 212 I CA -0.801 60.476 61.300 -0.037 0.000 1.124 212 I CB 2.167 40.163 38.000 -0.007 0.000 1.289 212 I HN 0.260 nan 8.210 nan 0.000 0.441 213 V N 6.483 126.262 119.914 -0.224 0.000 2.325 213 V HA 0.468 4.589 4.120 0.001 0.000 0.280 213 V C -0.313 175.661 176.094 -0.200 0.000 1.016 213 V CA -0.495 61.595 62.300 -0.351 0.000 0.818 213 V CB 1.123 32.438 31.823 -0.845 0.000 1.019 213 V HN 0.789 nan 8.190 nan 0.000 0.434 214 N N 3.668 122.303 118.700 -0.109 0.000 2.431 214 N HA 0.239 4.979 4.740 0.001 0.000 0.275 214 N C -1.588 173.902 175.510 -0.033 0.000 1.091 214 N CA -0.687 52.324 53.050 -0.064 0.000 0.922 214 N CB 2.686 41.148 38.487 -0.041 0.000 1.666 214 N HN 0.552 nan 8.380 nan 0.000 0.484 215 L N 3.495 124.704 121.223 -0.022 0.000 2.395 215 L HA 0.505 4.845 4.340 0.001 0.000 0.268 215 L C 0.329 177.196 176.870 -0.005 0.000 1.223 215 L CA 0.709 55.545 54.840 -0.008 0.000 1.093 215 L CB -0.696 41.361 42.059 -0.003 0.000 1.349 215 L HN 0.751 nan 8.230 nan 0.000 0.427 216 G N 2.974 111.771 108.800 -0.006 0.000 2.317 216 G HA2 -0.027 3.934 3.960 0.001 0.000 0.445 216 G HA3 -0.027 3.934 3.960 0.001 0.000 0.445 216 G C -1.099 173.798 174.900 -0.006 0.000 1.486 216 G CA -1.021 44.077 45.100 -0.004 0.000 0.991 216 G HN 0.410 nan 8.290 nan 0.000 0.660 217 E N -0.273 119.923 120.200 -0.007 0.000 2.404 217 E HA 0.491 4.842 4.350 0.001 0.000 0.261 217 E C 0.657 177.254 176.600 -0.004 0.000 1.074 217 E CA 0.598 56.993 56.400 -0.009 0.000 0.917 217 E CB 0.976 30.667 29.700 -0.015 0.000 0.965 217 E HN 0.775 nan 8.360 nan 0.000 0.433 218 T N -1.289 113.265 114.554 -0.001 0.000 2.906 218 T HA 0.326 4.677 4.350 0.001 0.000 0.295 218 T C -2.424 172.254 174.700 -0.037 0.000 1.075 218 T CA -2.127 59.981 62.100 0.014 0.000 1.005 218 T CB 1.726 70.636 68.868 0.069 0.000 1.136 218 T HN 0.036 nan 8.240 nan 0.000 0.498 219 P HA 0.173 nan 4.420 nan 0.000 0.231 219 P C -0.011 176.928 177.300 -0.603 0.000 1.158 219 P CA 0.578 63.459 63.100 -0.365 0.000 0.763 219 P CB -0.172 31.246 31.700 -0.470 0.000 0.805 220 F N -2.010 117.939 119.950 -0.001 0.000 2.698 220 F HA 0.171 4.699 4.527 0.001 0.000 0.304 220 F C 1.369 177.164 175.800 -0.008 0.000 1.108 220 F CA -0.245 57.754 58.000 -0.003 0.000 1.263 220 F CB -0.162 38.831 39.000 -0.012 0.000 1.013 220 F HN -0.216 nan 8.300 nan 0.000 0.532 221 D N 0.951 121.401 120.400 0.084 0.000 2.182 221 D HA -0.187 4.454 4.640 0.001 0.000 0.201 221 D C 1.950 178.277 176.300 0.044 0.000 0.986 221 D CA 1.653 55.684 54.000 0.051 0.000 0.847 221 D CB -0.216 40.590 40.800 0.011 0.000 0.942 221 D HN 0.410 nan 8.370 nan 0.000 0.467 222 D N 1.204 121.626 120.400 0.038 0.000 2.149 222 D HA -0.175 4.465 4.640 0.001 0.000 0.198 222 D C 2.057 178.389 176.300 0.053 0.000 0.990 222 D CA 0.731 54.750 54.000 0.032 0.000 0.839 222 D CB -0.605 40.206 40.800 0.018 0.000 0.948 222 D HN 0.439 nan 8.370 nan 0.000 0.460 223 I N -2.400 118.225 120.570 0.092 0.000 3.793 223 I HA 0.366 4.536 4.170 0.001 0.000 0.315 223 I C 0.903 177.059 176.117 0.064 0.000 1.275 223 I CA -0.579 60.772 61.300 0.085 0.000 1.214 223 I CB 0.020 38.091 38.000 0.119 0.000 1.018 223 I HN -0.123 nan 8.210 nan 0.000 0.439 224 A N 1.197 124.054 122.820 0.061 0.000 2.409 224 A HA 0.388 4.708 4.320 0.001 0.000 0.262 224 A C 1.173 178.779 177.584 0.035 0.000 1.113 224 A CA -0.115 51.951 52.037 0.047 0.000 0.790 224 A CB 0.313 19.338 19.000 0.042 0.000 1.046 224 A HN 0.310 nan 8.150 nan 0.000 0.496 225 T N 2.045 116.625 114.554 0.043 0.000 2.904 225 T HA 0.138 4.489 4.350 0.001 0.000 0.267 225 T C 0.391 175.114 174.700 0.038 0.000 1.059 225 T CA 1.153 63.278 62.100 0.042 0.000 1.137 225 T CB -0.349 68.552 68.868 0.055 0.000 0.879 225 T HN 0.473 nan 8.240 nan 0.000 0.467 226 L N 0.942 122.198 121.223 0.054 0.000 2.455 226 L HA 0.594 4.935 4.340 0.001 0.000 0.264 226 L C -1.028 175.832 176.870 -0.018 0.000 0.968 226 L CA -1.195 53.652 54.840 0.013 0.000 0.827 226 L CB 2.374 44.530 42.059 0.162 0.000 1.317 226 L HN -0.209 nan 8.230 nan 0.000 0.407 227 K N 2.476 122.776 120.400 -0.167 0.000 2.502 227 K HA 0.443 4.764 4.320 0.001 0.000 0.254 227 K C -1.865 174.574 176.600 -0.269 0.000 0.947 227 K CA -0.283 55.927 56.287 -0.128 0.000 0.834 227 K CB 0.733 33.186 32.500 -0.078 0.000 1.112 227 K HN 0.288 nan 8.250 nan 0.000 0.427 228 Y N 3.121 123.359 120.300 -0.105 0.000 2.491 228 Y HA 0.323 4.886 4.550 0.021 0.000 0.334 228 Y C 0.441 176.279 175.900 -0.103 0.000 0.969 228 Y CA -0.706 57.337 58.100 -0.094 0.000 1.241 228 Y CB 1.198 39.557 38.460 -0.169 0.000 1.105 228 Y HN 0.525 nan 8.280 nan 0.000 0.503 229 N N 6.951 125.676 118.700 0.041 0.000 2.868 229 N HA 0.219 4.960 4.740 0.001 0.000 0.252 229 N C -0.932 174.603 175.510 0.040 0.000 1.130 229 N CA 0.163 53.224 53.050 0.018 0.000 1.026 229 N CB 0.006 38.492 38.487 -0.001 0.000 1.335 229 N HN 0.828 nan 8.380 nan 0.000 0.516 230 M N -0.847 118.778 119.600 0.041 0.000 2.880 230 M HA 0.388 4.869 4.480 0.001 0.000 0.269 230 M C -1.252 175.063 176.300 0.026 0.000 1.248 230 M CA -1.006 54.325 55.300 0.052 0.000 0.821 230 M CB 1.083 33.747 32.600 0.108 0.000 1.650 230 M HN -0.085 nan 8.290 nan 0.000 0.479 231 D N 0.572 120.991 120.400 0.032 0.000 2.458 231 D HA 0.264 4.904 4.640 0.001 0.000 0.243 231 D C 0.843 177.159 176.300 0.026 0.000 1.146 231 D CA -0.039 53.971 54.000 0.017 0.000 0.877 231 D CB 1.312 42.123 40.800 0.018 0.000 1.176 231 D HN 0.438 nan 8.370 nan 0.000 0.461 232 V N 3.769 123.678 119.914 -0.008 0.000 2.332 232 V HA -0.241 3.880 4.120 0.001 0.000 0.248 232 V C 2.230 178.346 176.094 0.035 0.000 1.055 232 V CA 1.358 63.652 62.300 -0.009 0.000 1.038 232 V CB -0.389 31.392 31.823 -0.070 0.000 0.651 232 V HN 0.616 nan 8.190 nan 0.000 0.450 233 V N -0.016 119.897 119.914 -0.002 0.000 2.343 233 V HA -0.245 3.876 4.120 0.001 0.000 0.247 233 V C 2.556 178.653 176.094 0.005 0.000 1.051 233 V CA 2.205 64.500 62.300 -0.008 0.000 1.036 233 V CB -0.596 31.219 31.823 -0.014 0.000 0.654 233 V HN 0.610 nan 8.190 nan 0.000 0.451 234 E N 0.222 120.434 120.200 0.020 0.000 2.110 234 E HA -0.244 4.106 4.350 0.001 0.000 0.193 234 E C 1.893 178.495 176.600 0.005 0.000 0.988 234 E CA 1.548 57.956 56.400 0.013 0.000 0.804 234 E CB -0.467 29.251 29.700 0.030 0.000 0.745 234 E HN 0.540 nan 8.360 nan 0.000 0.458 235 F N 0.635 120.517 119.950 -0.115 0.000 2.102 235 F HA -0.097 4.448 4.527 0.030 0.000 0.298 235 F C 2.068 177.747 175.800 -0.202 0.000 1.105 235 F CA 1.828 59.710 58.000 -0.197 0.000 1.239 235 F CB -0.763 38.078 39.000 -0.265 0.000 0.991 235 F HN 0.105 nan 8.300 nan 0.000 0.474 236 A N 0.729 123.484 122.820 -0.109 0.000 1.908 236 A HA -0.233 4.088 4.320 0.001 0.000 0.218 236 A C 2.421 179.884 177.584 -0.202 0.000 1.181 236 A CA 1.812 53.745 52.037 -0.174 0.000 0.627 236 A CB -0.949 18.031 19.000 -0.033 0.000 0.818 236 A HN 0.504 nan 8.150 nan 0.000 0.445 237 R N -0.863 119.554 120.500 -0.139 0.000 2.073 237 R HA -0.142 4.199 4.340 0.001 0.000 0.234 237 R C 2.319 178.527 176.300 -0.152 0.000 1.134 237 R CA 1.334 57.369 56.100 -0.109 0.000 0.952 237 R CB -0.216 30.045 30.300 -0.066 0.000 0.850 237 R HN 0.346 nan 8.270 nan 0.000 0.433 238 R N 0.142 120.511 120.500 -0.218 0.000 2.096 238 R HA -0.084 4.257 4.340 0.001 0.000 0.235 238 R C 2.261 178.396 176.300 -0.275 0.000 1.127 238 R CA 1.139 57.102 56.100 -0.230 0.000 0.968 238 R CB -0.726 29.421 30.300 -0.254 0.000 0.861 238 R HN 0.195 nan 8.270 nan 0.000 0.440 239 V N 1.348 121.003 119.914 -0.431 0.000 2.343 239 V HA -0.248 3.872 4.120 0.001 0.000 0.247 239 V C 2.458 178.469 176.094 -0.138 0.000 1.051 239 V CA 1.741 63.852 62.300 -0.314 0.000 1.036 239 V CB -0.408 31.187 31.823 -0.381 0.000 0.654 239 V HN 0.241 nan 8.190 nan 0.000 0.451 240 M N -0.974 118.550 119.600 -0.127 0.000 2.132 240 M HA -0.130 4.351 4.480 0.001 0.000 0.263 240 M C 2.320 178.586 176.300 -0.056 0.000 1.065 240 M CA 1.600 56.859 55.300 -0.069 0.000 1.122 240 M CB -0.419 32.147 32.600 -0.057 0.000 1.365 240 M HN 0.286 nan 8.290 nan 0.000 0.411 241 E N 0.350 120.509 120.200 -0.067 0.000 2.015 241 E HA -0.158 4.192 4.350 0.001 0.000 0.191 241 E C 1.958 178.534 176.600 -0.039 0.000 0.991 241 E CA 1.168 57.539 56.400 -0.047 0.000 0.802 241 E CB -0.401 29.270 29.700 -0.048 0.000 0.759 241 E HN 0.462 nan 8.360 nan 0.000 0.447 242 E N -0.078 120.093 120.200 -0.048 0.000 2.204 242 E HA -0.075 4.276 4.350 0.001 0.000 0.194 242 E C 1.909 178.497 176.600 -0.020 0.000 0.989 242 E CA 0.908 57.291 56.400 -0.029 0.000 0.824 242 E CB -0.191 29.493 29.700 -0.027 0.000 0.756 242 E HN 0.306 nan 8.360 nan 0.000 0.477 243 G N -0.082 108.702 108.800 -0.027 0.000 2.939 243 G HA2 0.172 4.132 3.960 0.001 0.000 0.210 243 G HA3 0.172 4.132 3.960 0.001 0.000 0.210 243 G C 1.032 175.922 174.900 -0.018 0.000 1.160 243 G CA 0.236 45.326 45.100 -0.018 0.000 0.770 243 G HN 0.332 nan 8.290 nan 0.000 0.543 244 G N 0.306 109.094 108.800 -0.020 0.000 2.295 244 G HA2 -0.269 3.691 3.960 0.001 0.000 0.287 244 G HA3 -0.269 3.691 3.960 0.001 0.000 0.287 244 G C 0.120 175.012 174.900 -0.014 0.000 1.055 244 G CA 0.212 45.302 45.100 -0.016 0.000 0.922 244 G HN 0.496 nan 8.290 nan 0.000 0.503 245 I N 0.935 121.495 120.570 -0.017 0.000 2.336 245 I HA 0.372 4.542 4.170 0.001 0.000 0.292 245 I C 0.803 176.913 176.117 -0.011 0.000 0.991 245 I CA -0.523 60.770 61.300 -0.012 0.000 1.227 245 I CB 1.579 39.573 38.000 -0.010 0.000 1.366 245 I HN 0.143 nan 8.210 nan 0.000 0.466 246 S N 0.000 115.696 115.700 -0.007 0.000 2.498 246 S HA 0.000 4.471 4.470 0.001 0.000 0.327 246 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 246 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517