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 1g4u_1_R DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVSLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLCPP 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 Q N 1.656 121.476 119.800 0.032 0.000 2.252 2 Q HA 0.932 5.272 4.340 -0.000 0.000 0.256 2 Q C -0.855 175.171 176.000 0.044 0.000 1.020 2 Q CA -0.883 54.941 55.803 0.035 0.000 0.913 2 Q CB 2.366 31.125 28.738 0.036 0.000 1.286 2 Q HN 0.729 nan 8.270 nan 0.000 0.480 3 A N 0.946 123.795 122.820 0.047 0.000 2.355 3 A HA 0.810 5.130 4.320 -0.000 0.000 0.324 3 A C -1.033 176.589 177.584 0.064 0.000 1.117 3 A CA -0.560 51.513 52.037 0.060 0.000 0.785 3 A CB 0.777 19.813 19.000 0.061 0.000 1.254 3 A HN 0.630 nan 8.150 nan 0.000 0.453 4 I N 1.082 121.701 120.570 0.082 0.000 2.607 4 I HA 0.327 4.496 4.170 -0.000 0.000 0.290 4 I C -0.392 175.791 176.117 0.111 0.000 1.129 4 I CA -0.457 60.892 61.300 0.082 0.000 1.042 4 I CB 2.409 40.459 38.000 0.084 0.000 1.242 4 I HN 0.700 nan 8.210 nan 0.000 0.421 5 K N 5.514 125.964 120.400 0.084 0.000 2.240 5 K HA 0.538 4.858 4.320 -0.000 0.000 0.271 5 K C -1.298 175.346 176.600 0.073 0.000 1.018 5 K CA -0.331 56.007 56.287 0.085 0.000 0.874 5 K CB 1.436 33.904 32.500 -0.053 0.000 1.098 5 K HN 0.720 nan 8.250 nan 0.000 0.458 6 C N 5.150 124.550 119.300 0.167 0.000 2.369 6 C HA 0.620 5.080 4.460 -0.000 0.000 0.322 6 C C -0.807 174.315 174.990 0.221 0.000 1.258 6 C CA -0.478 58.643 59.018 0.172 0.000 1.487 6 C CB 0.436 28.305 27.740 0.216 0.000 2.165 6 C HN 0.609 nan 8.230 nan 0.000 0.483 7 V N 6.446 126.457 119.914 0.161 0.000 2.483 7 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 7 V C -0.251 175.954 176.094 0.184 0.000 1.035 7 V CA -0.442 61.978 62.300 0.200 0.000 0.896 7 V CB 1.754 33.677 31.823 0.167 0.000 0.986 7 V HN 0.723 nan 8.190 nan 0.000 0.447 8 V N 5.379 125.401 119.914 0.180 0.000 2.409 8 V HA 0.703 4.823 4.120 -0.000 0.000 0.291 8 V C -0.119 175.996 176.094 0.035 0.000 1.020 8 V CA -0.424 61.941 62.300 0.108 0.000 0.848 8 V CB 1.501 33.399 31.823 0.125 0.000 0.990 8 V HN 0.795 nan 8.190 nan 0.000 0.430 9 V N 1.876 121.758 119.914 -0.054 0.000 3.167 9 V HA 1.171 5.291 4.120 -0.000 0.000 0.310 9 V C -0.025 175.719 176.094 -0.584 0.000 1.207 9 V CA -0.073 62.068 62.300 -0.265 0.000 1.059 9 V CB 1.768 33.502 31.823 -0.150 0.000 1.079 9 V HN 1.604 nan 8.190 nan 0.000 0.446 10 G N 0.251 108.296 108.800 -1.259 0.000 2.361 10 G HA2 0.303 4.263 3.960 -0.000 0.000 0.305 10 G HA3 0.303 4.263 3.960 -0.000 0.000 0.305 10 G C -1.634 172.825 174.900 -0.734 0.000 1.367 10 G CA -0.466 43.811 45.100 -1.371 0.000 0.951 10 G HN 1.014 nan 8.290 nan 0.000 0.615 11 D N -0.098 120.273 120.400 -0.047 0.000 2.443 11 D HA 0.426 5.066 4.640 -0.000 0.000 0.234 11 D C 1.318 177.706 176.300 0.147 0.000 1.172 11 D CA 1.420 55.612 54.000 0.319 0.000 0.878 11 D CB 0.578 41.589 40.800 0.351 0.000 1.204 11 D HN 0.826 nan 8.370 nan 0.000 0.453 12 G N 0.136 109.046 108.800 0.185 0.000 2.340 12 G HA2 0.373 4.333 3.960 -0.000 0.000 0.245 12 G HA3 0.373 4.333 3.960 -0.000 0.000 0.245 12 G C 0.718 175.664 174.900 0.077 0.000 1.294 12 G CA 0.196 45.363 45.100 0.111 0.000 0.896 12 G HN 0.920 nan 8.290 nan 0.000 0.522 13 A N 0.526 123.373 122.820 0.044 0.000 3.250 13 A HA -0.213 4.107 4.320 -0.000 0.000 0.256 13 A C 1.761 179.356 177.584 0.019 0.000 1.231 13 A CA 1.636 53.683 52.037 0.016 0.000 1.193 13 A CB -2.203 16.796 19.000 -0.002 0.000 1.149 13 A HN 2.227 nan 8.150 nan 0.000 0.930 14 V N -2.639 117.289 119.914 0.024 0.000 3.510 14 V HA 0.486 4.606 4.120 -0.000 0.000 0.270 14 V C 1.747 177.837 176.094 -0.007 0.000 1.201 14 V CA 1.328 63.636 62.300 0.013 0.000 1.166 14 V CB -0.616 31.215 31.823 0.014 0.000 0.825 14 V HN 2.511 nan 8.190 nan 0.000 0.484 15 G N 0.318 109.117 108.800 -0.001 0.000 2.141 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.195 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.195 15 G C 0.446 175.339 174.900 -0.011 0.000 1.012 15 G CA 0.340 45.440 45.100 0.000 0.000 0.696 15 G HN 0.518 nan 8.290 nan 0.000 0.508 16 K N -0.366 120.026 120.400 -0.013 0.000 2.026 16 K HA -0.003 4.317 4.320 -0.000 0.000 0.208 16 K C 2.722 179.319 176.600 -0.004 0.000 1.048 16 K CA 2.112 58.396 56.287 -0.006 0.000 0.929 16 K CB -0.254 32.241 32.500 -0.007 0.000 0.713 16 K HN 0.354 nan 8.250 nan 0.000 0.439 17 T N 0.200 114.745 114.554 -0.015 0.000 2.737 17 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 17 T C 2.055 176.671 174.700 -0.140 0.000 1.038 17 T CA 1.250 63.319 62.100 -0.053 0.000 1.144 17 T CB -0.478 68.381 68.868 -0.015 0.000 0.866 17 T HN 0.284 nan 8.240 nan 0.000 0.434 18 C N 1.071 120.282 119.300 -0.149 0.000 2.413 18 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 18 C C 2.667 177.584 174.990 -0.121 0.000 1.265 18 C CA 0.305 59.165 59.018 -0.263 0.000 1.752 18 C CB -1.392 26.157 27.740 -0.318 0.000 1.998 18 C HN 0.553 nan 8.230 nan 0.000 0.489 19 L N 0.057 121.263 121.223 -0.029 0.000 2.046 19 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 19 L C 2.370 179.279 176.870 0.064 0.000 1.077 19 L CA 1.688 56.561 54.840 0.056 0.000 0.747 19 L CB -0.289 41.807 42.059 0.060 0.000 0.896 19 L HN 0.331 nan 8.230 nan 0.000 0.432 20 L N -0.554 120.641 121.223 -0.047 0.000 2.072 20 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 20 L C 2.495 179.189 176.870 -0.294 0.000 1.079 20 L CA 0.673 55.409 54.840 -0.173 0.000 0.752 20 L CB -0.412 41.455 42.059 -0.319 0.000 0.906 20 L HN 0.273 nan 8.230 nan 0.000 0.436 21 I N -0.753 119.617 120.570 -0.334 0.000 2.252 21 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 21 I C 2.622 178.653 176.117 -0.142 0.000 1.102 21 I CA 1.191 62.312 61.300 -0.299 0.000 1.385 21 I CB -1.034 36.800 38.000 -0.277 0.000 1.064 21 I HN 0.165 nan 8.210 nan 0.000 0.414 22 S N 0.364 116.031 115.700 -0.056 0.000 2.368 22 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 22 S C 2.035 176.664 174.600 0.048 0.000 1.030 22 S CA 1.324 59.550 58.200 0.043 0.000 0.999 22 S CB -0.544 62.745 63.200 0.148 0.000 0.844 22 S HN 0.462 nan 8.310 nan 0.000 0.459 23 Y N 2.734 123.000 120.300 -0.057 0.000 2.163 23 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 23 Y C 2.799 178.618 175.900 -0.135 0.000 1.136 23 Y CA 1.945 60.000 58.100 -0.075 0.000 1.147 23 Y CB -0.933 37.458 38.460 -0.116 0.000 0.987 23 Y HN 0.401 nan 8.280 nan 0.000 0.509 24 T N -3.740 110.651 114.554 -0.271 0.000 2.896 24 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 24 T C 1.704 176.269 174.700 -0.225 0.000 1.050 24 T CA 1.539 63.449 62.100 -0.316 0.000 1.140 24 T CB -0.953 67.802 68.868 -0.189 0.000 0.877 24 T HN 0.486 nan 8.240 nan 0.000 0.457 25 T N -1.488 112.970 114.554 -0.160 0.000 3.001 25 T HA 0.243 4.593 4.350 -0.000 0.000 0.251 25 T C 0.795 175.446 174.700 -0.082 0.000 1.040 25 T CA 0.319 62.355 62.100 -0.107 0.000 0.985 25 T CB -0.724 68.096 68.868 -0.079 0.000 1.011 25 T HN 0.554 nan 8.240 nan 0.000 0.509 26 N N 0.556 119.209 118.700 -0.079 0.000 2.776 26 N HA -0.115 4.625 4.740 -0.000 0.000 0.250 26 N C -0.401 175.111 175.510 0.003 0.000 1.112 26 N CA 0.233 53.261 53.050 -0.037 0.000 0.733 26 N CB -1.263 37.195 38.487 -0.048 0.000 1.097 26 N HN 0.821 nan 8.380 nan 0.000 0.558 27 A N 0.102 122.932 122.820 0.016 0.000 2.488 27 A HA 0.608 4.928 4.320 -0.000 0.000 0.298 27 A C -0.741 176.903 177.584 0.099 0.000 1.044 27 A CA -0.527 51.544 52.037 0.056 0.000 0.693 27 A CB 0.831 19.847 19.000 0.026 0.000 1.272 27 A HN 0.190 nan 8.150 nan 0.000 0.402 28 F N 2.876 122.816 119.950 -0.018 0.000 2.471 28 F HA 0.495 5.022 4.527 -0.000 0.000 0.353 28 F C -1.772 174.021 175.800 -0.011 0.000 1.113 28 F CA -1.185 56.808 58.000 -0.013 0.000 1.262 28 F CB 0.532 39.529 39.000 -0.006 0.000 1.146 28 F HN 0.376 nan 8.300 nan 0.000 0.578 29 P HA 0.070 nan 4.420 nan 0.000 0.262 29 P C 0.437 177.701 177.300 -0.060 0.000 1.182 29 P CA 0.516 63.466 63.100 -0.251 0.000 0.761 29 P CB 0.676 32.146 31.700 -0.382 0.000 0.795 30 G N 2.327 111.123 108.800 -0.007 0.000 2.511 30 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.217 30 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.217 30 G C 0.245 175.170 174.900 0.042 0.000 1.133 30 G CA 0.250 45.375 45.100 0.041 0.000 0.792 30 G HN 0.667 nan 8.290 nan 0.000 0.539 31 E N -1.821 118.389 120.200 0.016 0.000 2.445 31 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 31 E C -1.722 174.913 176.600 0.059 0.000 1.018 31 E CA -1.232 55.194 56.400 0.044 0.000 0.816 31 E CB 0.923 30.637 29.700 0.023 0.000 1.356 31 E HN -0.050 nan 8.360 nan 0.000 0.462 32 Y N 1.935 122.213 120.300 -0.036 0.000 2.327 32 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 32 Y C -1.041 174.833 175.900 -0.043 0.000 1.035 32 Y CA -0.742 57.331 58.100 -0.046 0.000 1.165 32 Y CB 0.639 39.084 38.460 -0.024 0.000 1.181 32 Y HN 0.434 nan 8.280 nan 0.000 0.494 33 I N 9.370 129.655 120.570 -0.474 0.000 2.410 33 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 33 I C -2.322 173.393 176.117 -0.669 0.000 1.009 33 I CA -2.193 58.763 61.300 -0.573 0.000 1.111 33 I CB 1.623 39.470 38.000 -0.255 0.000 1.262 33 I HN 0.546 nan 8.210 nan 0.000 0.443 34 P HA 0.082 nan 4.420 nan 0.000 0.265 34 P C -0.546 176.627 177.300 -0.211 0.000 1.193 34 P CA 0.104 62.973 63.100 -0.384 0.000 0.765 34 P CB 0.454 32.001 31.700 -0.254 0.000 0.823 35 T N 2.236 116.717 114.554 -0.120 0.000 2.799 35 T HA 0.227 4.576 4.350 -0.000 0.000 0.286 35 T C 1.274 175.863 174.700 -0.185 0.000 0.973 35 T CA -0.401 61.620 62.100 -0.131 0.000 1.035 35 T CB 1.132 69.966 68.868 -0.057 0.000 0.932 35 T HN -0.006 nan 8.240 nan 0.000 0.469 36 V N 2.540 122.322 119.914 -0.219 0.000 2.806 36 V HA 0.403 4.523 4.120 -0.000 0.000 0.239 36 V C -0.204 175.894 176.094 0.007 0.000 1.113 36 V CA 0.578 62.766 62.300 -0.187 0.000 1.137 36 V CB -0.158 31.544 31.823 -0.202 0.000 0.865 36 V HN 0.935 nan 8.190 nan 0.000 0.482 37 F N -2.101 117.806 119.950 -0.072 0.000 2.725 37 F HA 0.744 5.271 4.527 -0.000 0.000 0.311 37 F C -1.783 173.937 175.800 -0.133 0.000 1.121 37 F CA -1.283 56.676 58.000 -0.069 0.000 0.978 37 F CB 0.785 39.768 39.000 -0.028 0.000 1.274 37 F HN -0.109 nan 8.300 nan 0.000 0.440 38 D N 0.894 121.340 120.400 0.077 0.000 2.653 38 D HA 0.335 4.975 4.640 -0.000 0.000 0.258 38 D C -1.918 174.118 176.300 -0.440 0.000 1.252 38 D CA -0.766 53.101 54.000 -0.222 0.000 0.777 38 D CB 2.531 43.126 40.800 -0.341 0.000 1.339 38 D HN 0.688 nan 8.370 nan 0.000 0.422 39 N N 0.026 118.294 118.700 -0.719 0.000 2.249 39 N HA 0.542 5.282 4.740 -0.000 0.000 0.296 39 N C -1.497 173.503 175.510 -0.850 0.000 1.051 39 N CA -0.394 52.181 53.050 -0.792 0.000 0.815 39 N CB 1.764 39.792 38.487 -0.766 0.000 1.487 39 N HN 0.245 nan 8.380 nan 0.000 0.475 40 Y N -0.679 119.498 120.300 -0.205 0.000 2.634 40 Y HA 0.753 5.303 4.550 -0.000 0.000 0.340 40 Y C 0.060 175.905 175.900 -0.091 0.000 1.058 40 Y CA -0.931 57.096 58.100 -0.123 0.000 1.081 40 Y CB 2.302 40.709 38.460 -0.088 0.000 1.295 40 Y HN 0.388 nan 8.280 nan 0.000 0.487 41 S N 0.477 116.238 115.700 0.102 0.000 2.564 41 S HA 0.924 5.394 4.470 -0.000 0.000 0.274 41 S C -1.699 172.913 174.600 0.021 0.000 1.124 41 S CA -0.270 57.958 58.200 0.047 0.000 0.869 41 S CB 1.366 64.574 63.200 0.014 0.000 1.105 41 S HN 1.011 nan 8.310 nan 0.000 0.472 42 A N 2.855 125.686 122.820 0.018 0.000 2.547 42 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 42 A C -1.581 176.007 177.584 0.005 0.000 1.056 42 A CA -0.778 51.248 52.037 -0.019 0.000 0.688 42 A CB 1.389 20.366 19.000 -0.037 0.000 1.282 42 A HN 0.686 nan 8.150 nan 0.000 0.400 43 N N 0.194 118.884 118.700 -0.018 0.000 2.446 43 N HA 0.613 5.353 4.740 -0.000 0.000 0.265 43 N C -0.773 174.740 175.510 0.005 0.000 0.975 43 N CA -0.085 52.967 53.050 0.003 0.000 0.928 43 N CB 1.821 40.306 38.487 -0.005 0.000 1.160 43 N HN 0.936 nan 8.380 nan 0.000 0.495 44 V N -0.055 119.881 119.914 0.037 0.000 3.007 44 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 44 V C -0.685 175.441 176.094 0.053 0.000 1.120 44 V CA -1.080 61.250 62.300 0.050 0.000 0.980 44 V CB 2.078 33.963 31.823 0.103 0.000 1.033 44 V HN 0.491 nan 8.190 nan 0.000 0.429 45 M N 4.883 124.512 119.600 0.048 0.000 2.149 45 M HA 0.740 5.220 4.480 -0.000 0.000 0.342 45 M C -0.788 175.544 176.300 0.053 0.000 1.068 45 M CA -0.530 54.796 55.300 0.043 0.000 0.991 45 M CB 1.212 33.830 32.600 0.030 0.000 1.596 45 M HN 1.130 nan 8.290 nan 0.000 0.439 46 V N 2.383 122.329 119.914 0.054 0.000 2.443 46 V HA 0.603 4.723 4.120 -0.000 0.000 0.293 46 V C -0.734 175.386 176.094 0.043 0.000 1.021 46 V CA -0.745 61.589 62.300 0.056 0.000 0.848 46 V CB 1.465 33.330 31.823 0.069 0.000 0.998 46 V HN 0.897 nan 8.190 nan 0.000 0.424 47 D N 3.641 124.063 120.400 0.037 0.000 2.837 47 D HA -0.142 4.498 4.640 -0.000 0.000 0.230 47 D C 1.350 177.666 176.300 0.027 0.000 1.152 47 D CA 2.261 56.278 54.000 0.030 0.000 0.736 47 D CB -1.386 39.432 40.800 0.029 0.000 1.084 47 D HN 2.060 nan 8.370 nan 0.000 0.429 48 G N -1.358 107.458 108.800 0.027 0.000 2.179 48 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 48 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 48 G C 0.057 174.972 174.900 0.024 0.000 0.977 48 G CA 0.442 45.556 45.100 0.023 0.000 0.641 48 G HN 0.307 nan 8.290 nan 0.000 0.533 49 K N 1.269 121.687 120.400 0.029 0.000 2.339 49 K HA 0.475 4.794 4.320 -0.000 0.000 0.264 49 K C -2.569 174.051 176.600 0.034 0.000 0.986 49 K CA -2.349 53.956 56.287 0.030 0.000 0.866 49 K CB 2.486 35.005 32.500 0.032 0.000 1.103 49 K HN 0.182 nan 8.250 nan 0.000 0.441 50 P HA 0.183 nan 4.420 nan 0.000 0.276 50 P C -0.520 176.802 177.300 0.037 0.000 1.235 50 P CA -0.367 62.752 63.100 0.031 0.000 0.772 50 P CB 0.951 32.666 31.700 0.024 0.000 0.871 51 V N 3.698 123.638 119.914 0.043 0.000 2.760 51 V HA 0.319 4.439 4.120 -0.000 0.000 0.309 51 V C 0.030 176.156 176.094 0.054 0.000 1.077 51 V CA -0.716 61.615 62.300 0.052 0.000 0.910 51 V CB 2.218 34.080 31.823 0.065 0.000 1.008 51 V HN 0.593 nan 8.190 nan 0.000 0.424 52 N N 4.021 122.753 118.700 0.053 0.000 2.457 52 N HA 0.316 5.056 4.740 -0.000 0.000 0.250 52 N C -1.238 174.317 175.510 0.074 0.000 0.982 52 N CA -0.389 52.694 53.050 0.054 0.000 0.941 52 N CB 1.630 40.145 38.487 0.046 0.000 1.120 52 N HN 0.604 nan 8.380 nan 0.000 0.505 53 L N 3.616 124.889 121.223 0.083 0.000 2.264 53 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 53 L C 0.383 177.327 176.870 0.124 0.000 1.044 53 L CA -0.383 54.522 54.840 0.108 0.000 0.807 53 L CB 1.020 43.150 42.059 0.117 0.000 1.192 53 L HN 0.565 nan 8.230 nan 0.000 0.425 54 G N 6.560 115.463 108.800 0.172 0.000 2.327 54 G HA2 0.541 4.501 3.960 -0.000 0.000 0.302 54 G HA3 0.541 4.501 3.960 -0.000 0.000 0.302 54 G C -0.980 174.130 174.900 0.350 0.000 1.113 54 G CA -0.486 44.763 45.100 0.248 0.000 0.921 54 G HN 0.577 nan 8.290 nan 0.000 0.425 55 L N 2.009 123.393 121.223 0.268 0.000 2.322 55 L HA 0.503 4.842 4.340 -0.000 0.000 0.281 55 L C -1.089 175.934 176.870 0.256 0.000 1.014 55 L CA -0.881 54.154 54.840 0.325 0.000 0.815 55 L CB 2.070 44.261 42.059 0.221 0.000 1.247 55 L HN 0.473 nan 8.230 nan 0.000 0.421 56 W N 2.179 123.545 121.300 0.110 0.000 2.336 56 W HA 0.331 4.991 4.660 0.000 0.000 0.315 56 W C -0.103 176.473 176.519 0.095 0.000 1.016 56 W CA -0.718 56.673 57.345 0.076 0.000 1.318 56 W CB 0.928 30.410 29.460 0.036 0.000 1.247 56 W HN 0.282 nan 8.180 nan 0.000 0.414 57 D N 2.037 122.570 120.400 0.221 0.000 2.308 57 D HA 0.340 4.980 4.640 -0.000 0.000 0.251 57 D C 0.411 176.798 176.300 0.145 0.000 1.127 57 D CA 0.525 54.638 54.000 0.188 0.000 0.876 57 D CB 1.230 42.163 40.800 0.222 0.000 1.176 57 D HN 0.353 nan 8.370 nan 0.000 0.446 58 T N -0.532 114.080 114.554 0.097 0.000 2.858 58 T HA 0.801 5.151 4.350 -0.000 0.000 0.285 58 T C -0.530 174.176 174.700 0.009 0.000 1.052 58 T CA -1.033 61.108 62.100 0.069 0.000 1.009 58 T CB 1.369 70.267 68.868 0.050 0.000 1.241 58 T HN 0.282 nan 8.240 nan 0.000 0.542 59 A N -0.222 122.588 122.820 -0.015 0.000 2.288 59 A HA 0.709 5.029 4.320 -0.000 0.000 0.320 59 A C 1.180 178.788 177.584 0.040 0.000 1.217 59 A CA -0.381 51.580 52.037 -0.126 0.000 0.840 59 A CB 0.526 19.217 19.000 -0.515 0.000 1.179 59 A HN 1.199 nan 8.150 nan 0.000 0.504 60 G N 1.148 109.995 108.800 0.078 0.000 2.777 60 G HA2 0.200 4.160 3.960 -0.000 0.000 0.211 60 G HA3 0.200 4.160 3.960 -0.000 0.000 0.211 60 G C 0.571 175.698 174.900 0.379 0.000 1.149 60 G CA 0.136 45.414 45.100 0.296 0.000 0.785 60 G HN 0.689 nan 8.290 nan 0.000 0.536 61 Q N 0.203 120.149 119.800 0.244 0.000 2.421 61 Q HA 0.250 4.590 4.340 -0.000 0.000 0.255 61 Q C 1.481 177.681 176.000 0.333 0.000 1.013 61 Q CA 0.302 56.278 55.803 0.289 0.000 0.895 61 Q CB 0.991 29.922 28.738 0.322 0.000 1.271 61 Q HN 0.634 nan 8.270 nan 0.000 0.460 62 E N 0.581 120.917 120.200 0.227 0.000 2.358 62 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 62 E C -0.058 176.620 176.600 0.131 0.000 1.010 62 E CA 1.045 57.535 56.400 0.149 0.000 0.856 62 E CB 0.112 29.855 29.700 0.071 0.000 0.795 62 E HN 0.637 nan 8.360 nan 0.000 0.504 63 D N 0.141 120.625 120.400 0.141 0.000 2.363 63 D HA -0.156 4.483 4.640 -0.000 0.000 0.226 63 D C 0.485 176.718 176.300 -0.112 0.000 1.020 63 D CA 0.392 54.388 54.000 -0.007 0.000 0.892 63 D CB -0.360 40.395 40.800 -0.075 0.000 0.900 63 D HN 0.383 nan 8.370 nan 0.000 0.531 64 Y N 0.467 120.816 120.300 0.081 0.000 2.485 64 Y HA 0.178 4.728 4.550 -0.000 0.000 0.260 64 Y C 1.215 177.165 175.900 0.083 0.000 1.173 64 Y CA -0.575 57.578 58.100 0.087 0.000 1.252 64 Y CB 0.336 38.863 38.460 0.112 0.000 1.123 64 Y HN -0.191 nan 8.280 nan 0.000 0.524 65 D N 0.539 121.042 120.400 0.173 0.000 2.190 65 D HA -0.163 4.476 4.640 -0.000 0.000 0.200 65 D C 1.801 178.163 176.300 0.103 0.000 0.992 65 D CA 1.373 55.453 54.000 0.132 0.000 0.854 65 D CB 0.036 40.883 40.800 0.079 0.000 0.936 65 D HN 0.334 nan 8.370 nan 0.000 0.462 66 R N -0.552 119.990 120.500 0.070 0.000 2.276 66 R HA 0.188 4.528 4.340 -0.000 0.000 0.196 66 R C 2.029 178.348 176.300 0.032 0.000 0.961 66 R CA 0.027 56.156 56.100 0.048 0.000 1.024 66 R CB 0.281 30.598 30.300 0.028 0.000 0.940 66 R HN 0.202 nan 8.270 nan 0.000 0.480 67 L N -0.378 120.878 121.223 0.055 0.000 2.316 67 L HA 0.088 4.427 4.340 -0.000 0.000 0.207 67 L C 2.524 179.401 176.870 0.010 0.000 1.070 67 L CA 0.330 55.199 54.840 0.048 0.000 0.820 67 L CB -0.049 42.080 42.059 0.117 0.000 0.992 67 L HN 0.023 nan 8.230 nan 0.000 0.466 68 R N 0.665 121.191 120.500 0.045 0.000 2.103 68 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 68 R C -0.698 175.388 176.300 -0.356 0.000 1.142 68 R CA 1.841 57.902 56.100 -0.065 0.000 0.960 68 R CB -1.088 29.244 30.300 0.053 0.000 0.858 68 R HN 0.221 nan 8.270 nan 0.000 0.439 69 P HA -0.130 nan 4.420 nan 0.000 0.221 69 P C 0.683 177.771 177.300 -0.353 0.000 1.145 69 P CA 1.094 63.918 63.100 -0.461 0.000 0.795 69 P CB -0.031 31.442 31.700 -0.379 0.000 0.775 70 L N -1.725 119.352 121.223 -0.243 0.000 2.456 70 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 70 L C 1.829 178.579 176.870 -0.199 0.000 1.148 70 L CA 1.017 55.756 54.840 -0.169 0.000 0.825 70 L CB -0.597 41.384 42.059 -0.129 0.000 0.937 70 L HN -0.001 nan 8.230 nan 0.000 0.450 71 S N -1.683 113.830 115.700 -0.313 0.000 2.486 71 S HA -0.003 4.467 4.470 -0.000 0.000 0.220 71 S C 1.565 175.959 174.600 -0.343 0.000 1.011 71 S CA 0.072 58.101 58.200 -0.285 0.000 0.921 71 S CB -0.048 63.041 63.200 -0.185 0.000 0.785 71 S HN 0.340 nan 8.310 nan 0.000 0.517 72 Y N 1.565 121.756 120.300 -0.181 0.000 2.421 72 Y HA 0.134 4.684 4.550 -0.000 0.000 0.292 72 Y C -1.826 173.969 175.900 -0.175 0.000 1.136 72 Y CA -1.373 56.629 58.100 -0.164 0.000 1.255 72 Y CB -2.177 36.219 38.460 -0.106 0.000 0.991 72 Y HN 0.167 nan 8.280 nan 0.000 0.552 73 P HA 0.030 nan 4.420 nan 0.000 0.263 73 P C -0.189 177.031 177.300 -0.133 0.000 1.195 73 P CA 0.699 63.757 63.100 -0.070 0.000 0.762 73 P CB 0.410 32.067 31.700 -0.073 0.000 0.799 74 Q N -0.690 119.059 119.800 -0.085 0.000 2.503 74 Q HA -0.155 4.185 4.340 -0.000 0.000 0.267 74 Q C -0.318 175.617 176.000 -0.109 0.000 1.030 74 Q CA 1.113 56.863 55.803 -0.088 0.000 1.041 74 Q CB -2.931 25.752 28.738 -0.091 0.000 1.406 74 Q HN 0.443 nan 8.270 nan 0.000 0.524 75 T N 0.483 114.978 114.554 -0.099 0.000 2.888 75 T HA 0.062 4.412 4.350 -0.000 0.000 0.301 75 T C 0.966 175.644 174.700 -0.036 0.000 1.001 75 T CA -0.100 61.948 62.100 -0.087 0.000 1.147 75 T CB 0.609 69.458 68.868 -0.031 0.000 0.931 75 T HN 0.102 nan 8.240 nan 0.000 0.541 76 D N 1.152 121.541 120.400 -0.019 0.000 2.271 76 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 76 D C 0.529 176.842 176.300 0.022 0.000 0.967 76 D CA 0.609 54.614 54.000 0.007 0.000 0.867 76 D CB 0.536 41.349 40.800 0.023 0.000 0.960 76 D HN 0.316 nan 8.370 nan 0.000 0.509 77 V N -0.195 119.738 119.914 0.032 0.000 3.036 77 V HA 0.320 4.440 4.120 -0.000 0.000 0.288 77 V C -1.700 174.429 176.094 0.058 0.000 1.407 77 V CA -0.530 61.796 62.300 0.042 0.000 0.983 77 V CB 2.172 34.023 31.823 0.046 0.000 1.128 77 V HN -0.079 nan 8.190 nan 0.000 0.439 78 S N 6.242 121.977 115.700 0.058 0.000 2.532 78 S HA 0.792 5.262 4.470 -0.000 0.000 0.301 78 S C -0.888 173.750 174.600 0.062 0.000 1.083 78 S CA -0.652 57.595 58.200 0.078 0.000 1.025 78 S CB 1.640 64.891 63.200 0.085 0.000 1.056 78 S HN 0.701 nan 8.310 nan 0.000 0.494 79 L N 2.920 124.181 121.223 0.062 0.000 2.298 79 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 79 L C -0.906 175.982 176.870 0.029 0.000 1.013 79 L CA -0.405 54.449 54.840 0.024 0.000 0.824 79 L CB 0.884 42.935 42.059 -0.014 0.000 1.221 79 L HN 0.498 nan 8.230 nan 0.000 0.418 80 I N 2.663 123.263 120.570 0.050 0.000 2.321 80 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 80 I C -0.340 175.817 176.117 0.066 0.000 0.998 80 I CA -0.251 61.081 61.300 0.053 0.000 1.227 80 I CB 1.444 39.531 38.000 0.145 0.000 1.368 80 I HN 0.613 nan 8.210 nan 0.000 0.466 81 C N 6.609 125.898 119.300 -0.018 0.000 2.435 81 C HA 0.757 5.217 4.460 -0.000 0.000 0.333 81 C C -0.354 174.701 174.990 0.107 0.000 1.202 81 C CA -0.690 58.327 59.018 -0.002 0.000 1.830 81 C CB 0.683 28.371 27.740 -0.086 0.000 2.326 81 C HN 0.670 nan 8.230 nan 0.000 0.507 82 F N 0.183 120.166 119.950 0.056 0.000 2.608 82 F HA 0.652 5.179 4.527 -0.000 0.000 0.309 82 F C -0.412 175.449 175.800 0.101 0.000 1.103 82 F CA -0.737 57.335 58.000 0.119 0.000 0.954 82 F CB 0.914 40.065 39.000 0.252 0.000 1.267 82 F HN 0.446 nan 8.300 nan 0.000 0.444 83 S N 3.722 119.449 115.700 0.045 0.000 2.505 83 S HA 0.300 4.769 4.470 -0.000 0.000 0.276 83 S C 0.923 175.518 174.600 -0.008 0.000 1.274 83 S CA -0.635 57.532 58.200 -0.054 0.000 1.053 83 S CB 0.345 63.567 63.200 0.038 0.000 0.919 83 S HN 0.833 nan 8.310 nan 0.000 0.490 84 L N 4.455 125.590 121.223 -0.148 0.000 2.447 84 L HA -0.052 4.288 4.340 -0.000 0.000 0.225 84 L C 1.381 178.267 176.870 0.026 0.000 1.148 84 L CA 0.656 55.472 54.840 -0.039 0.000 0.808 84 L CB -0.407 41.610 42.059 -0.070 0.000 0.928 84 L HN 0.783 nan 8.230 nan 0.000 0.448 85 V N -5.560 114.374 119.914 0.033 0.000 3.006 85 V HA 0.288 4.408 4.120 -0.000 0.000 0.357 85 V C 0.368 176.502 176.094 0.067 0.000 1.377 85 V CA -0.268 62.055 62.300 0.039 0.000 1.198 85 V CB 0.482 32.317 31.823 0.020 0.000 1.216 85 V HN 0.167 nan 8.190 nan 0.000 0.520 86 S N 0.990 116.759 115.700 0.116 0.000 2.383 86 S HA 0.542 5.012 4.470 -0.000 0.000 0.196 86 S C -1.957 172.763 174.600 0.200 0.000 1.364 86 S CA -0.696 57.588 58.200 0.140 0.000 1.212 86 S CB 1.744 65.031 63.200 0.146 0.000 1.171 86 S HN 0.244 nan 8.310 nan 0.000 0.456 87 P HA -0.059 nan 4.420 nan 0.000 0.217 87 P C 1.384 178.819 177.300 0.226 0.000 1.148 87 P CA 1.263 64.480 63.100 0.196 0.000 0.828 87 P CB 0.180 31.955 31.700 0.126 0.000 0.783 88 A N -0.174 122.749 122.820 0.172 0.000 2.014 88 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 88 A C 2.304 180.004 177.584 0.192 0.000 1.163 88 A CA 1.832 53.959 52.037 0.150 0.000 0.652 88 A CB -1.412 17.658 19.000 0.115 0.000 0.808 88 A HN 0.330 nan 8.150 nan 0.000 0.449 89 S N -1.504 114.348 115.700 0.254 0.000 2.453 89 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 89 S C 1.702 176.527 174.600 0.375 0.000 1.005 89 S CA 1.080 59.472 58.200 0.320 0.000 0.949 89 S CB -0.543 62.851 63.200 0.322 0.000 0.774 89 S HN 0.472 nan 8.310 nan 0.000 0.510 90 F N 2.924 122.949 119.950 0.126 0.000 2.187 90 F HA 0.181 4.708 4.527 -0.000 0.000 0.295 90 F C 2.330 178.045 175.800 -0.141 0.000 1.091 90 F CA 1.433 59.323 58.000 -0.183 0.000 1.308 90 F CB -0.596 38.252 39.000 -0.252 0.000 1.030 90 F HN 0.266 nan 8.300 nan 0.000 0.487 91 E N 0.583 120.737 120.200 -0.077 0.000 2.153 91 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 91 E C 1.632 178.166 176.600 -0.109 0.000 0.988 91 E CA 1.451 57.751 56.400 -0.166 0.000 0.811 91 E CB -0.644 29.035 29.700 -0.034 0.000 0.746 91 E HN 0.271 nan 8.360 nan 0.000 0.466 92 N N -0.187 118.524 118.700 0.017 0.000 2.571 92 N HA -0.063 4.677 4.740 -0.000 0.000 0.189 92 N C 1.229 176.828 175.510 0.148 0.000 1.154 92 N CA 0.417 53.501 53.050 0.057 0.000 0.907 92 N CB 0.258 38.828 38.487 0.138 0.000 0.977 92 N HN 0.101 nan 8.380 nan 0.000 0.449 93 V N 1.320 121.293 119.914 0.097 0.000 2.453 93 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 93 V C 2.303 178.449 176.094 0.086 0.000 1.048 93 V CA 1.659 64.052 62.300 0.155 0.000 1.049 93 V CB -0.133 31.643 31.823 -0.078 0.000 0.672 93 V HN 0.417 nan 8.190 nan 0.000 0.457 94 R N 0.732 121.200 120.500 -0.053 0.000 2.189 94 R HA 0.263 4.603 4.340 -0.000 0.000 0.203 94 R C 1.987 178.303 176.300 0.027 0.000 1.012 94 R CA 1.134 57.237 56.100 0.006 0.000 1.015 94 R CB -0.463 29.774 30.300 -0.105 0.000 0.938 94 R HN 0.294 nan 8.270 nan 0.000 0.472 95 A N 0.721 123.519 122.820 -0.037 0.000 2.072 95 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 95 A C 1.866 179.385 177.584 -0.109 0.000 1.156 95 A CA 1.056 53.055 52.037 -0.063 0.000 0.701 95 A CB -0.010 18.947 19.000 -0.072 0.000 0.816 95 A HN 0.386 nan 8.150 nan 0.000 0.458 96 K N -2.642 117.667 120.400 -0.153 0.000 2.757 96 K HA 0.059 4.379 4.320 -0.000 0.000 0.201 96 K C 1.462 177.908 176.600 -0.256 0.000 1.495 96 K CA 0.136 56.238 56.287 -0.308 0.000 1.090 96 K CB -0.390 31.756 32.500 -0.591 0.000 1.796 96 K HN 0.339 nan 8.250 nan 0.000 0.523 97 W N 0.810 122.166 121.300 0.094 0.000 2.358 97 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 97 W C 2.172 178.770 176.519 0.132 0.000 1.208 97 W CA 1.126 58.544 57.345 0.123 0.000 1.274 97 W CB -0.551 28.993 29.460 0.140 0.000 1.138 97 W HN 0.286 nan 8.180 nan 0.000 0.515 98 Y N 1.856 122.273 120.300 0.196 0.000 2.097 98 Y HA -0.143 4.407 4.550 -0.000 0.000 0.282 98 Y C -0.743 175.192 175.900 0.057 0.000 1.152 98 Y CA 1.098 59.258 58.100 0.100 0.000 1.136 98 Y CB -2.055 36.428 38.460 0.038 0.000 0.975 98 Y HN -0.190 nan 8.280 nan 0.000 0.498 99 P HA -0.166 nan 4.420 nan 0.000 0.216 99 P C 1.426 178.629 177.300 -0.161 0.000 1.150 99 P CA 2.347 65.226 63.100 -0.369 0.000 0.837 99 P CB -0.099 31.459 31.700 -0.236 0.000 0.786 100 E N -0.435 119.753 120.200 -0.019 0.000 2.046 100 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 100 E C 1.819 178.463 176.600 0.074 0.000 0.982 100 E CA 0.939 57.409 56.400 0.116 0.000 0.800 100 E CB -0.291 29.530 29.700 0.201 0.000 0.756 100 E HN -0.073 nan 8.360 nan 0.000 0.449 101 V N 1.068 120.991 119.914 0.015 0.000 2.358 101 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 101 V C 2.527 178.542 176.094 -0.131 0.000 1.047 101 V CA 1.853 64.064 62.300 -0.147 0.000 1.035 101 V CB -0.479 31.354 31.823 0.016 0.000 0.658 101 V HN 0.169 nan 8.190 nan 0.000 0.452 102 R N -0.426 120.021 120.500 -0.089 0.000 2.115 102 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 102 R C 2.262 178.519 176.300 -0.073 0.000 1.111 102 R CA 1.640 57.689 56.100 -0.086 0.000 0.976 102 R CB -0.884 29.315 30.300 -0.169 0.000 0.870 102 R HN 0.737 nan 8.270 nan 0.000 0.445 103 H N -1.691 117.247 119.070 -0.220 0.000 2.389 103 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 103 H C 0.968 176.092 175.328 -0.340 0.000 1.081 103 H CA 1.370 57.252 56.048 -0.277 0.000 1.345 103 H CB 0.243 29.808 29.762 -0.328 0.000 1.393 103 H HN 0.369 nan 8.280 nan 0.000 0.520 104 H N -1.219 117.685 119.070 -0.276 0.000 2.547 104 H HA 0.113 4.669 4.556 -0.000 0.000 0.272 104 H C 0.473 175.660 175.328 -0.234 0.000 0.971 104 H CA 0.437 56.291 56.048 -0.323 0.000 1.245 104 H CB 0.403 29.963 29.762 -0.337 0.000 1.440 104 H HN 0.249 nan 8.280 nan 0.000 0.540 105 C N 2.546 121.767 119.300 -0.131 0.000 3.075 105 C HA 0.224 4.684 4.460 -0.000 0.000 0.262 105 C C -1.198 173.756 174.990 -0.059 0.000 1.371 105 C CA -1.425 57.541 59.018 -0.087 0.000 1.594 105 C CB 0.602 28.279 27.740 -0.106 0.000 1.849 105 C HN 0.245 nan 8.230 nan 0.000 0.475 106 P HA -0.196 nan 4.420 nan 0.000 0.211 106 P C 0.179 177.470 177.300 -0.015 0.000 1.038 106 P CA 1.764 64.843 63.100 -0.034 0.000 0.988 106 P CB 0.127 31.808 31.700 -0.032 0.000 0.758 107 N N -1.530 117.164 118.700 -0.010 0.000 2.750 107 N HA 0.164 4.903 4.740 -0.000 0.000 0.253 107 N C -0.808 174.706 175.510 0.006 0.000 1.408 107 N CA 0.077 53.129 53.050 0.003 0.000 0.780 107 N CB 1.006 39.497 38.487 0.007 0.000 1.191 107 N HN 0.189 nan 8.380 nan 0.000 0.511 108 T N -1.793 112.766 114.554 0.008 0.000 2.930 108 T HA 0.588 4.937 4.350 -0.000 0.000 0.290 108 T C -2.733 171.981 174.700 0.023 0.000 1.052 108 T CA -1.746 60.361 62.100 0.012 0.000 1.017 108 T CB 2.250 71.121 68.868 0.006 0.000 1.137 108 T HN 0.023 nan 8.240 nan 0.000 0.511 109 P HA 0.418 nan 4.420 nan 0.000 0.271 109 P C -0.981 176.342 177.300 0.038 0.000 1.216 109 P CA -0.359 62.759 63.100 0.030 0.000 0.776 109 P CB 0.633 32.348 31.700 0.025 0.000 0.881 110 I N 3.165 123.762 120.570 0.044 0.000 2.474 110 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 110 I C 0.167 176.308 176.117 0.041 0.000 1.005 110 I CA -1.044 60.288 61.300 0.054 0.000 1.113 110 I CB 1.810 39.859 38.000 0.083 0.000 1.289 110 I HN 0.105 nan 8.210 nan 0.000 0.436 111 I N 6.189 126.779 120.570 0.034 0.000 2.433 111 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 111 I C -0.542 175.603 176.117 0.046 0.000 1.001 111 I CA -0.750 60.560 61.300 0.016 0.000 1.119 111 I CB 1.810 39.787 38.000 -0.039 0.000 1.289 111 I HN 0.322 nan 8.210 nan 0.000 0.438 112 L N 8.201 129.483 121.223 0.097 0.000 2.272 112 L HA 0.518 4.857 4.340 -0.000 0.000 0.289 112 L C -0.651 176.308 176.870 0.149 0.000 1.032 112 L CA -0.210 54.749 54.840 0.200 0.000 0.810 112 L CB 1.371 43.620 42.059 0.317 0.000 1.205 112 L HN 0.287 nan 8.230 nan 0.000 0.422 113 V N 4.716 124.681 119.914 0.085 0.000 2.448 113 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 113 V C 0.605 176.552 176.094 -0.246 0.000 1.025 113 V CA -0.488 61.745 62.300 -0.111 0.000 0.859 113 V CB 1.322 33.046 31.823 -0.165 0.000 0.988 113 V HN 0.902 nan 8.190 nan 0.000 0.431 114 G N 2.724 111.292 108.800 -0.387 0.000 2.322 114 G HA2 0.587 4.547 3.960 -0.000 0.000 0.309 114 G HA3 0.587 4.547 3.960 -0.000 0.000 0.309 114 G C 0.064 174.705 174.900 -0.432 0.000 1.121 114 G CA -0.146 44.533 45.100 -0.701 0.000 0.886 114 G HN 0.777 nan 8.290 nan 0.000 0.447 115 T N -0.744 113.560 114.554 -0.417 0.000 2.936 115 T HA 0.518 4.868 4.350 -0.000 0.000 0.282 115 T C 0.287 174.903 174.700 -0.140 0.000 1.003 115 T CA -0.760 61.211 62.100 -0.215 0.000 1.005 115 T CB 1.308 70.083 68.868 -0.154 0.000 1.097 115 T HN 0.678 nan 8.240 nan 0.000 0.532 116 K N 0.064 120.421 120.400 -0.072 0.000 3.125 116 K HA -0.155 4.165 4.320 -0.000 0.000 0.268 116 K C 0.706 177.280 176.600 -0.044 0.000 1.078 116 K CA 0.413 56.678 56.287 -0.037 0.000 0.775 116 K CB -1.785 30.701 32.500 -0.023 0.000 1.253 116 K HN 0.526 nan 8.250 nan 0.000 0.486 117 L N 2.258 123.450 121.223 -0.051 0.000 2.051 117 L HA -0.237 4.103 4.340 -0.000 0.000 0.214 117 L C 2.261 179.114 176.870 -0.028 0.000 1.076 117 L CA 2.665 57.482 54.840 -0.038 0.000 0.758 117 L CB -0.340 41.697 42.059 -0.038 0.000 0.890 117 L HN 0.496 nan 8.230 nan 0.000 0.433 118 D N -1.000 119.381 120.400 -0.033 0.000 2.351 118 D HA -0.242 4.398 4.640 -0.000 0.000 0.216 118 D C 1.818 178.100 176.300 -0.030 0.000 0.968 118 D CA 1.260 55.238 54.000 -0.035 0.000 0.899 118 D CB -0.295 40.474 40.800 -0.051 0.000 0.907 118 D HN 0.513 nan 8.370 nan 0.000 0.514 119 L N -0.473 120.736 121.223 -0.024 0.000 2.590 119 L HA 0.206 4.546 4.340 -0.000 0.000 0.227 119 L C 2.670 179.534 176.870 -0.011 0.000 1.099 119 L CA -0.277 54.552 54.840 -0.017 0.000 0.872 119 L CB -0.066 41.986 42.059 -0.012 0.000 1.088 119 L HN -0.083 nan 8.230 nan 0.000 0.479 120 R N 0.908 121.402 120.500 -0.010 0.000 2.091 120 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 120 R C 0.663 176.962 176.300 -0.001 0.000 1.136 120 R CA 1.676 57.775 56.100 -0.002 0.000 0.959 120 R CB 0.097 30.399 30.300 0.004 0.000 0.856 120 R HN 0.257 nan 8.270 nan 0.000 0.437 121 D N 0.252 120.649 120.400 -0.005 0.000 2.491 121 D HA 0.010 4.650 4.640 -0.000 0.000 0.228 121 D C -0.868 175.427 176.300 -0.008 0.000 1.183 121 D CA 0.120 54.117 54.000 -0.005 0.000 0.827 121 D CB 0.251 41.047 40.800 -0.007 0.000 0.989 121 D HN 0.272 nan 8.370 nan 0.000 0.494 122 D N 1.438 121.833 120.400 -0.008 0.000 2.359 122 D HA -0.003 4.637 4.640 -0.000 0.000 0.230 122 D C 1.804 178.100 176.300 -0.006 0.000 1.118 122 D CA -0.547 53.447 54.000 -0.010 0.000 0.844 122 D CB 1.054 41.846 40.800 -0.013 0.000 1.059 122 D HN -0.208 nan 8.370 nan 0.000 0.493 123 K N 3.325 123.721 120.400 -0.006 0.000 2.034 123 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 123 K C 0.592 177.191 176.600 -0.002 0.000 1.051 123 K CA 1.513 57.798 56.287 -0.004 0.000 0.931 123 K CB -0.421 32.077 32.500 -0.004 0.000 0.715 123 K HN 0.382 nan 8.250 nan 0.000 0.446 124 D N 0.802 121.200 120.400 -0.003 0.000 2.182 124 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 124 D C 1.821 178.121 176.300 0.000 0.000 0.986 124 D CA 1.729 55.728 54.000 -0.002 0.000 0.847 124 D CB -0.357 40.441 40.800 -0.004 0.000 0.942 124 D HN 0.404 nan 8.370 nan 0.000 0.467 125 T N 0.465 115.019 114.554 -0.000 0.000 2.812 125 T HA 0.020 4.370 4.350 -0.000 0.000 0.264 125 T C 2.205 176.909 174.700 0.005 0.000 1.042 125 T CA 0.318 62.420 62.100 0.003 0.000 1.140 125 T CB -0.038 68.831 68.868 0.001 0.000 0.870 125 T HN 0.143 nan 8.240 nan 0.000 0.445 126 I N 1.072 121.644 120.570 0.004 0.000 2.226 126 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 126 I C 2.696 178.817 176.117 0.006 0.000 1.100 126 I CA 1.119 62.422 61.300 0.005 0.000 1.374 126 I CB -0.290 37.712 38.000 0.003 0.000 1.057 126 I HN 0.132 nan 8.210 nan 0.000 0.413 127 E N 0.727 120.930 120.200 0.005 0.000 2.204 127 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 127 E C 2.001 178.605 176.600 0.008 0.000 0.989 127 E CA 1.009 57.412 56.400 0.006 0.000 0.824 127 E CB -0.112 29.590 29.700 0.004 0.000 0.756 127 E HN 0.296 nan 8.360 nan 0.000 0.477 128 K N 0.750 121.155 120.400 0.008 0.000 2.057 128 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 128 K C 2.155 178.763 176.600 0.014 0.000 1.050 128 K CA 0.652 56.945 56.287 0.011 0.000 0.935 128 K CB -0.217 32.289 32.500 0.011 0.000 0.715 128 K HN 0.043 nan 8.250 nan 0.000 0.439 129 L N 0.170 121.402 121.223 0.015 0.000 2.056 129 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 129 L C 2.292 179.172 176.870 0.017 0.000 1.078 129 L CA 1.106 55.957 54.840 0.019 0.000 0.749 129 L CB -0.407 41.663 42.059 0.019 0.000 0.901 129 L HN 0.097 nan 8.230 nan 0.000 0.433 130 K N 0.686 121.094 120.400 0.013 0.000 2.107 130 K HA -0.253 4.067 4.320 -0.000 0.000 0.211 130 K C 1.862 178.469 176.600 0.012 0.000 1.049 130 K CA 1.695 57.989 56.287 0.012 0.000 0.927 130 K CB -0.114 32.391 32.500 0.009 0.000 0.714 130 K HN 0.330 nan 8.250 nan 0.000 0.452 131 E N -0.079 120.128 120.200 0.013 0.000 2.033 131 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 131 E C 1.227 177.836 176.600 0.015 0.000 1.011 131 E CA 1.289 57.697 56.400 0.013 0.000 0.815 131 E CB -0.061 29.646 29.700 0.012 0.000 0.755 131 E HN 0.139 nan 8.360 nan 0.000 0.451 132 K N 1.006 121.416 120.400 0.017 0.000 2.632 132 K HA -0.015 4.305 4.320 -0.000 0.000 0.196 132 K C 0.109 176.722 176.600 0.020 0.000 1.023 132 K CA 0.235 56.534 56.287 0.020 0.000 1.098 132 K CB 0.050 32.564 32.500 0.024 0.000 0.862 132 K HN 0.013 nan 8.250 nan 0.000 0.504 133 K N 0.096 120.507 120.400 0.018 0.000 3.117 133 K HA -0.163 4.157 4.320 -0.000 0.000 0.269 133 K C -0.805 175.807 176.600 0.021 0.000 1.098 133 K CA 0.293 56.590 56.287 0.017 0.000 0.785 133 K CB -1.165 31.345 32.500 0.017 0.000 1.242 133 K HN 0.046 nan 8.250 nan 0.000 0.491 134 L N -1.505 119.731 121.223 0.022 0.000 2.286 134 L HA 0.776 5.116 4.340 -0.000 0.000 0.265 134 L C 0.336 177.218 176.870 0.020 0.000 1.012 134 L CA -0.294 54.561 54.840 0.025 0.000 0.818 134 L CB 2.008 44.086 42.059 0.032 0.000 1.337 134 L HN 0.128 nan 8.230 nan 0.000 0.438 135 T N 0.283 114.849 114.554 0.019 0.000 2.889 135 T HA 0.623 4.973 4.350 -0.000 0.000 0.315 135 T C -2.819 171.885 174.700 0.006 0.000 1.291 135 T CA -1.079 61.028 62.100 0.012 0.000 1.028 135 T CB 1.787 70.660 68.868 0.008 0.000 1.235 135 T HN 0.258 nan 8.240 nan 0.000 0.491 136 P HA 0.300 nan 4.420 nan 0.000 0.270 136 P C -0.446 176.831 177.300 -0.039 0.000 1.223 136 P CA -0.571 62.525 63.100 -0.006 0.000 0.785 136 P CB 0.284 31.985 31.700 0.001 0.000 0.923 137 I N 1.402 121.927 120.570 -0.074 0.000 2.441 137 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 137 I C 1.180 177.247 176.117 -0.083 0.000 1.049 137 I CA 0.051 61.235 61.300 -0.192 0.000 1.381 137 I CB 0.210 37.962 38.000 -0.413 0.000 1.409 137 I HN 0.402 nan 8.210 nan 0.000 0.523 138 T N 2.776 117.286 114.554 -0.074 0.000 2.874 138 T HA 0.178 4.528 4.350 -0.000 0.000 0.281 138 T C 1.072 175.817 174.700 0.076 0.000 0.994 138 T CA -0.362 61.753 62.100 0.025 0.000 1.015 138 T CB 1.139 70.025 68.868 0.030 0.000 1.028 138 T HN 0.530 nan 8.240 nan 0.000 0.523 139 Y N 2.436 122.766 120.300 0.051 0.000 2.165 139 Y HA 0.036 4.586 4.550 -0.000 0.000 0.286 139 Y C -1.001 174.916 175.900 0.029 0.000 1.155 139 Y CA 1.394 59.571 58.100 0.129 0.000 1.164 139 Y CB -1.535 37.007 38.460 0.137 0.000 0.978 139 Y HN 0.524 nan 8.280 nan 0.000 0.513 140 P HA -0.196 nan 4.420 nan 0.000 0.215 140 P C 1.247 178.494 177.300 -0.088 0.000 1.153 140 P CA 2.388 65.525 63.100 0.061 0.000 0.853 140 P CB -0.099 31.654 31.700 0.088 0.000 0.788 141 Q N -0.995 118.755 119.800 -0.083 0.000 2.084 141 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 141 Q C 2.422 178.342 176.000 -0.133 0.000 0.978 141 Q CA 1.671 57.427 55.803 -0.078 0.000 0.844 141 Q CB -1.117 27.561 28.738 -0.100 0.000 0.898 141 Q HN 0.271 nan 8.270 nan 0.000 0.426 142 G N 1.195 109.786 108.800 -0.349 0.000 2.446 142 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 142 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 142 G C 1.389 175.663 174.900 -1.044 0.000 1.168 142 G CA 0.711 45.413 45.100 -0.664 0.000 0.771 142 G HN 0.226 nan 8.290 nan 0.000 0.551 143 L N 1.341 121.928 121.223 -1.060 0.000 2.042 143 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 143 L C 3.154 179.839 176.870 -0.308 0.000 1.076 143 L CA 2.217 56.684 54.840 -0.621 0.000 0.749 143 L CB -0.623 41.230 42.059 -0.344 0.000 0.893 143 L HN 0.254 nan 8.230 nan 0.000 0.432 144 A N -1.044 121.642 122.820 -0.224 0.000 1.908 144 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 144 A C 2.319 179.815 177.584 -0.147 0.000 1.181 144 A CA 2.286 54.244 52.037 -0.132 0.000 0.627 144 A CB -0.704 18.250 19.000 -0.077 0.000 0.818 144 A HN 0.554 nan 8.150 nan 0.000 0.445 145 M N 0.054 119.554 119.600 -0.167 0.000 2.175 145 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 145 M C 2.076 178.250 176.300 -0.211 0.000 1.063 145 M CA 1.583 56.750 55.300 -0.222 0.000 1.119 145 M CB -0.534 31.878 32.600 -0.314 0.000 1.377 145 M HN 0.354 nan 8.290 nan 0.000 0.415 146 A N 0.251 122.962 122.820 -0.183 0.000 1.877 146 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 146 A C 2.178 179.689 177.584 -0.121 0.000 1.186 146 A CA 2.034 54.006 52.037 -0.110 0.000 0.620 146 A CB -0.671 18.303 19.000 -0.044 0.000 0.822 146 A HN 0.609 nan 8.150 nan 0.000 0.443 147 K N -0.653 119.677 120.400 -0.117 0.000 2.148 147 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 147 K C 2.037 178.559 176.600 -0.131 0.000 1.050 147 K CA 1.266 57.494 56.287 -0.098 0.000 0.942 147 K CB -0.111 32.345 32.500 -0.073 0.000 0.724 147 K HN 0.697 nan 8.250 nan 0.000 0.446 148 E N 1.422 121.525 120.200 -0.162 0.000 2.204 148 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 148 E C 1.656 178.084 176.600 -0.286 0.000 0.990 148 E CA 1.038 57.328 56.400 -0.183 0.000 0.821 148 E CB 0.043 29.632 29.700 -0.184 0.000 0.750 148 E HN 0.480 nan 8.360 nan 0.000 0.477 149 I N -5.040 115.284 120.570 -0.410 0.000 4.018 149 I HA 0.449 4.619 4.170 -0.000 0.000 0.337 149 I C 1.178 176.968 176.117 -0.545 0.000 1.327 149 I CA 0.359 61.160 61.300 -0.831 0.000 1.100 149 I CB 0.876 38.268 38.000 -1.014 0.000 1.025 149 I HN 0.103 nan 8.210 nan 0.000 0.396 150 G N 1.920 110.571 108.800 -0.248 0.000 2.132 150 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.234 150 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.234 150 G C 0.387 175.252 174.900 -0.058 0.000 0.989 150 G CA -0.043 44.992 45.100 -0.108 0.000 0.676 150 G HN 0.900 nan 8.290 nan 0.000 0.522 151 A N -0.164 122.616 122.820 -0.067 0.000 2.462 151 A HA 0.642 4.962 4.320 -0.000 0.000 0.243 151 A C 1.816 179.406 177.584 0.009 0.000 1.076 151 A CA 0.645 52.677 52.037 -0.008 0.000 0.773 151 A CB 0.732 19.742 19.000 0.016 0.000 1.010 151 A HN 1.653 nan 8.150 nan 0.000 0.493 152 V N -0.962 118.964 119.914 0.020 0.000 3.217 152 V HA 0.287 4.407 4.120 -0.000 0.000 0.264 152 V C 0.518 176.629 176.094 0.029 0.000 1.135 152 V CA 1.656 63.969 62.300 0.021 0.000 1.142 152 V CB -1.376 30.459 31.823 0.019 0.000 0.754 152 V HN 0.806 nan 8.190 nan 0.000 0.484 153 K N -0.841 119.584 120.400 0.040 0.000 2.610 153 K HA 0.450 4.770 4.320 -0.000 0.000 0.278 153 K C -2.157 174.502 176.600 0.098 0.000 0.964 153 K CA -0.682 55.636 56.287 0.053 0.000 0.859 153 K CB 2.169 34.676 32.500 0.013 0.000 1.434 153 K HN 0.114 nan 8.250 nan 0.000 0.410 154 Y N 4.337 124.623 120.300 -0.024 0.000 2.331 154 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 154 Y C -1.843 174.036 175.900 -0.034 0.000 0.960 154 Y CA -0.756 57.320 58.100 -0.040 0.000 1.130 154 Y CB 0.849 39.251 38.460 -0.097 0.000 1.164 154 Y HN 0.444 nan 8.280 nan 0.000 0.458 155 L N 5.702 126.490 121.223 -0.725 0.000 2.422 155 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 155 L C -0.878 175.628 176.870 -0.607 0.000 0.984 155 L CA -0.883 53.622 54.840 -0.559 0.000 0.819 155 L CB 2.684 44.567 42.059 -0.293 0.000 1.330 155 L HN 0.560 nan 8.230 nan 0.000 0.410 156 E N 1.280 121.240 120.200 -0.400 0.000 2.221 156 E HA 0.693 5.043 4.350 -0.000 0.000 0.268 156 E C -1.061 175.437 176.600 -0.170 0.000 0.933 156 E CA -0.668 55.569 56.400 -0.271 0.000 0.809 156 E CB 2.614 32.235 29.700 -0.131 0.000 1.190 156 E HN 0.705 nan 8.360 nan 0.000 0.406 157 C N -0.622 118.591 119.300 -0.145 0.000 3.314 157 C HA 0.823 5.283 4.460 -0.000 0.000 0.344 157 C C -0.954 173.999 174.990 -0.062 0.000 1.461 157 C CA -0.833 58.129 59.018 -0.094 0.000 1.249 157 C CB 1.339 29.017 27.740 -0.104 0.000 1.632 157 C HN 0.625 nan 8.230 nan 0.000 0.452 158 S N -0.415 115.271 115.700 -0.024 0.000 2.619 158 S HA 0.670 5.140 4.470 -0.000 0.000 0.280 158 S C 0.485 175.116 174.600 0.051 0.000 1.150 158 S CA 0.341 58.542 58.200 0.001 0.000 0.978 158 S CB 1.524 64.714 63.200 -0.018 0.000 1.041 158 S HN 2.102 nan 8.310 nan 0.000 0.485 159 A N 4.251 127.139 122.820 0.114 0.000 1.968 159 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 159 A C 1.823 179.557 177.584 0.251 0.000 1.169 159 A CA 1.089 53.265 52.037 0.232 0.000 0.638 159 A CB -0.618 18.580 19.000 0.329 0.000 0.812 159 A HN 0.838 nan 8.150 nan 0.000 0.446 160 L N 0.354 121.598 121.223 0.035 0.000 2.027 160 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 160 L C 2.592 179.356 176.870 -0.177 0.000 1.074 160 L CA 2.837 57.466 54.840 -0.352 0.000 0.745 160 L CB -0.630 41.160 42.059 -0.448 0.000 0.898 160 L HN 0.518 nan 8.230 nan 0.000 0.433 161 T N -4.847 109.657 114.554 -0.084 0.000 3.065 161 T HA 0.058 4.408 4.350 -0.000 0.000 0.252 161 T C 1.060 175.755 174.700 -0.008 0.000 1.099 161 T CA 0.510 62.577 62.100 -0.054 0.000 1.063 161 T CB 0.009 68.849 68.868 -0.047 0.000 0.948 161 T HN 0.530 nan 8.240 nan 0.000 0.506 162 Q N -0.428 119.387 119.800 0.025 0.000 2.374 162 Q HA -0.192 4.148 4.340 -0.000 0.000 0.218 162 Q C 0.356 176.385 176.000 0.049 0.000 0.691 162 Q CA 0.695 56.534 55.803 0.061 0.000 1.340 162 Q CB -1.325 27.452 28.738 0.066 0.000 1.498 162 Q HN 0.647 nan 8.270 nan 0.000 0.739 163 R N 0.429 120.941 120.500 0.021 0.000 2.449 163 R HA 0.232 4.572 4.340 -0.000 0.000 0.296 163 R C 1.212 177.513 176.300 0.002 0.000 1.047 163 R CA 1.486 57.591 56.100 0.009 0.000 1.018 163 R CB 0.059 30.355 30.300 -0.007 0.000 0.962 163 R HN 0.404 nan 8.270 nan 0.000 0.428 164 G N 3.505 112.307 108.800 0.003 0.000 2.179 164 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 164 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 164 G C 0.470 175.354 174.900 -0.027 0.000 0.977 164 G CA 0.222 45.309 45.100 -0.023 0.000 0.641 164 G HN 0.555 nan 8.290 nan 0.000 0.533 165 L N 1.149 122.394 121.223 0.036 0.000 1.976 165 L HA 0.140 4.480 4.340 -0.000 0.000 0.209 165 L C 2.811 179.761 176.870 0.133 0.000 1.071 165 L CA 3.097 57.993 54.840 0.093 0.000 0.746 165 L CB -0.735 41.456 42.059 0.220 0.000 0.890 165 L HN 0.464 nan 8.230 nan 0.000 0.432 166 K N -1.502 119.034 120.400 0.227 0.000 2.074 166 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 166 K C 1.849 178.525 176.600 0.128 0.000 1.048 166 K CA 2.069 58.528 56.287 0.287 0.000 0.926 166 K CB -0.205 32.429 32.500 0.224 0.000 0.713 166 K HN 0.329 nan 8.250 nan 0.000 0.444 167 T N 0.505 115.078 114.554 0.031 0.000 2.788 167 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 167 T C 1.798 176.423 174.700 -0.125 0.000 1.044 167 T CA 1.288 63.371 62.100 -0.028 0.000 1.139 167 T CB -0.087 68.760 68.868 -0.035 0.000 0.867 167 T HN 0.034 nan 8.240 nan 0.000 0.454 168 V N 0.825 120.581 119.914 -0.263 0.000 2.295 168 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 168 V C 2.070 177.821 176.094 -0.572 0.000 1.049 168 V CA 1.710 63.717 62.300 -0.488 0.000 1.024 168 V CB -0.708 30.657 31.823 -0.764 0.000 0.648 168 V HN 0.430 nan 8.190 nan 0.000 0.447 169 F N 0.128 119.941 119.950 -0.228 0.000 2.259 169 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 169 F C 2.228 177.982 175.800 -0.077 0.000 1.088 169 F CA 1.052 58.920 58.000 -0.221 0.000 1.358 169 F CB -0.641 38.054 39.000 -0.509 0.000 1.040 169 F HN 0.179 nan 8.300 nan 0.000 0.505 170 D N 0.209 120.660 120.400 0.084 0.000 2.117 170 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 170 D C 2.128 178.447 176.300 0.032 0.000 0.987 170 D CA 1.096 55.143 54.000 0.079 0.000 0.829 170 D CB -0.219 40.621 40.800 0.068 0.000 0.961 170 D HN 0.194 nan 8.370 nan 0.000 0.460 171 E N 0.444 120.633 120.200 -0.019 0.000 2.208 171 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 171 E C 1.984 178.570 176.600 -0.023 0.000 0.988 171 E CA 0.459 56.843 56.400 -0.027 0.000 0.828 171 E CB -0.094 29.572 29.700 -0.057 0.000 0.763 171 E HN 0.198 nan 8.360 nan 0.000 0.478 172 A N 1.194 123.993 122.820 -0.036 0.000 1.898 172 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 172 A C 2.298 179.908 177.584 0.043 0.000 1.181 172 A CA 0.882 52.916 52.037 -0.004 0.000 0.620 172 A CB -0.524 18.483 19.000 0.010 0.000 0.819 172 A HN 0.149 nan 8.150 nan 0.000 0.442 173 I N -1.334 119.276 120.570 0.067 0.000 2.179 173 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 173 I C 2.733 178.880 176.117 0.049 0.000 1.088 173 I CA 1.644 62.987 61.300 0.072 0.000 1.357 173 I CB -0.339 37.715 38.000 0.088 0.000 1.051 173 I HN 0.276 nan 8.210 nan 0.000 0.409 174 R N 1.040 121.564 120.500 0.040 0.000 2.117 174 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 174 R C 2.307 178.622 176.300 0.025 0.000 1.143 174 R CA 1.761 57.879 56.100 0.030 0.000 0.968 174 R CB -0.393 29.922 30.300 0.024 0.000 0.863 174 R HN 0.412 nan 8.270 nan 0.000 0.444 175 A N -0.624 122.209 122.820 0.022 0.000 2.015 175 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 175 A C 2.155 179.753 177.584 0.024 0.000 1.163 175 A CA 1.416 53.466 52.037 0.020 0.000 0.646 175 A CB -0.222 18.788 19.000 0.016 0.000 0.806 175 A HN 0.197 nan 8.150 nan 0.000 0.448 176 V N -0.320 119.612 119.914 0.030 0.000 2.346 176 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 176 V C 1.914 178.024 176.094 0.028 0.000 1.037 176 V CA 1.362 63.681 62.300 0.030 0.000 1.029 176 V CB -0.516 31.330 31.823 0.038 0.000 0.663 176 V HN 0.541 nan 8.190 nan 0.000 0.454 177 L N 0.348 121.589 121.223 0.030 0.000 2.672 177 L HA 0.168 4.508 4.340 -0.000 0.000 0.236 177 L C 0.888 177.772 176.870 0.023 0.000 1.186 177 L CA -0.311 54.545 54.840 0.027 0.000 0.977 177 L CB -0.109 41.968 42.059 0.031 0.000 1.203 177 L HN 0.369 nan 8.230 nan 0.000 0.448 178 C N 1.782 121.095 119.300 0.022 0.000 2.585 178 C HA 0.391 4.851 4.460 -0.000 0.000 0.406 178 C C -1.464 173.536 174.990 0.017 0.000 1.312 178 C CA -1.303 57.726 59.018 0.019 0.000 1.924 178 C CB 0.077 27.828 27.740 0.019 0.000 2.578 178 C HN 0.219 nan 8.230 nan 0.000 0.580 179 P HA 0.430 nan 4.420 nan 0.000 0.277 179 P C -2.024 175.284 177.300 0.013 0.000 1.240 179 P CA -0.619 62.490 63.100 0.014 0.000 0.798 179 P CB 0.110 31.818 31.700 0.014 0.000 0.979 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.106 63.100 0.011 0.000 0.800 180 P CB 0.000 31.706 31.700 0.010 0.000 0.726