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 1u3e_1_M DATA FIRST_RESID 1 DATA SEQUENCE MEWKDIKGYE GHYQVSNTGE VYSIKSGKTL KHQIPKDGYH RIGLFKGGKG DATA SEQUENCE KTFQVHRLVA IHFCEGYEEG LVVDHKDGNK DNNLSTNLRW VTQKINVENQ DATA SEQUENCE MSRGTLNVSK AQQIAKIKNQ KPIIVISPDG IEKEYPSTKC ACEELGLTRG DATA SEQUENCE KVTDVLKGHR IHHKGYTFRY KLNG 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 0.000 176.172 176.300 -0.213 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.194 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 E N 3.004 123.042 120.200 -0.269 0.000 2.338 2 E HA 0.293 4.644 4.350 0.002 0.000 0.272 2 E C -1.589 174.916 176.600 -0.158 0.000 1.029 2 E CA 0.530 56.854 56.400 -0.127 0.000 0.872 2 E CB 0.788 30.448 29.700 -0.066 0.000 1.015 2 E HN 0.564 nan 8.360 nan 0.000 0.417 3 W N 1.858 123.250 121.300 0.153 0.000 2.632 3 W HA 0.402 5.062 4.660 0.002 0.000 0.328 3 W C 0.474 177.145 176.519 0.253 0.000 1.044 3 W CA -0.630 56.845 57.345 0.217 0.000 1.225 3 W CB 1.636 31.159 29.460 0.105 0.000 1.396 3 W HN 0.108 nan 8.180 nan 0.000 0.499 4 K N 1.451 122.158 120.400 0.511 0.000 2.477 4 K HA 0.248 4.569 4.320 0.002 0.000 0.255 4 K C -1.211 175.479 176.600 0.150 0.000 0.952 4 K CA -0.983 55.440 56.287 0.227 0.000 0.826 4 K CB 2.043 34.529 32.500 -0.023 0.000 1.331 4 K HN 0.324 nan 8.250 nan 0.000 0.437 5 D N 2.511 122.977 120.400 0.109 0.000 2.312 5 D HA 0.140 4.781 4.640 0.002 0.000 0.252 5 D C 0.135 176.458 176.300 0.038 0.000 1.150 5 D CA 0.004 54.063 54.000 0.099 0.000 0.870 5 D CB 0.813 41.679 40.800 0.110 0.000 1.153 5 D HN 0.330 nan 8.370 nan 0.000 0.457 6 I N 3.091 123.660 120.570 -0.001 0.000 2.769 6 I HA -0.120 4.051 4.170 0.002 0.000 0.285 6 I C 1.091 177.336 176.117 0.214 0.000 1.173 6 I CA 0.371 61.645 61.300 -0.044 0.000 1.389 6 I CB -0.057 37.892 38.000 -0.086 0.000 1.404 6 I HN 0.019 nan 8.210 nan 0.000 0.544 7 K N 5.315 125.946 120.400 0.384 0.000 2.511 7 K HA 0.072 4.393 4.320 0.002 0.000 0.280 7 K C 1.192 177.893 176.600 0.167 0.000 1.008 7 K CA 0.863 57.271 56.287 0.201 0.000 1.050 7 K CB 0.182 32.732 32.500 0.083 0.000 0.889 7 K HN 0.974 nan 8.250 nan 0.000 0.484 8 G N 2.268 111.119 108.800 0.086 0.000 2.176 8 G HA2 -0.293 3.668 3.960 0.002 0.000 0.253 8 G HA3 -0.293 3.668 3.960 0.002 0.000 0.253 8 G C 0.027 174.810 174.900 -0.194 0.000 0.979 8 G CA 0.083 45.163 45.100 -0.035 0.000 0.641 8 G HN 0.671 nan 8.290 nan 0.000 0.530 9 Y N 0.431 120.765 120.300 0.057 0.000 2.809 9 Y HA 0.389 4.940 4.550 0.002 0.000 0.251 9 Y C 0.520 176.553 175.900 0.222 0.000 1.136 9 Y CA -0.678 57.500 58.100 0.129 0.000 1.185 9 Y CB 0.539 39.080 38.460 0.134 0.000 1.260 9 Y HN 0.223 nan 8.280 nan 0.000 0.576 10 E N 0.334 120.687 120.200 0.255 0.000 2.502 10 E HA 0.332 4.683 4.350 0.002 0.000 0.261 10 E C 1.384 178.099 176.600 0.193 0.000 0.974 10 E CA 1.624 58.140 56.400 0.192 0.000 0.936 10 E CB 0.212 29.983 29.700 0.117 0.000 0.926 10 E HN 0.504 nan 8.360 nan 0.000 0.459 11 G N 2.212 111.067 108.800 0.091 0.000 2.225 11 G HA2 -0.336 3.624 3.960 0.002 0.000 0.254 11 G HA3 -0.336 3.624 3.960 0.002 0.000 0.254 11 G C 0.719 175.473 174.900 -0.245 0.000 0.988 11 G CA 0.446 45.508 45.100 -0.064 0.000 0.625 11 G HN 0.666 nan 8.290 nan 0.000 0.527 12 H N -1.759 117.318 119.070 0.011 0.000 2.373 12 H HA 0.330 4.887 4.556 0.002 0.000 0.290 12 H C 0.586 175.705 175.328 -0.348 0.000 0.989 12 H CA 1.146 57.107 56.048 -0.145 0.000 1.250 12 H CB 0.685 30.473 29.762 0.044 0.000 1.477 12 H HN 0.419 nan 8.280 nan 0.000 0.551 13 Y N 0.498 120.891 120.300 0.155 0.000 2.634 13 Y HA 0.457 5.008 4.550 0.002 0.000 0.340 13 Y C -0.312 175.636 175.900 0.080 0.000 1.058 13 Y CA -0.879 57.248 58.100 0.046 0.000 1.081 13 Y CB 1.885 40.342 38.460 -0.006 0.000 1.295 13 Y HN -0.055 nan 8.280 nan 0.000 0.487 14 Q N 0.416 120.412 119.800 0.325 0.000 2.462 14 Q HA 0.705 5.046 4.340 0.002 0.000 0.285 14 Q C -1.889 174.411 176.000 0.501 0.000 1.035 14 Q CA -1.131 54.876 55.803 0.338 0.000 0.799 14 Q CB 3.601 32.526 28.738 0.312 0.000 1.452 14 Q HN 0.495 nan 8.270 nan 0.000 0.404 15 V N 0.510 120.703 119.914 0.466 0.000 2.914 15 V HA 0.839 4.960 4.120 0.002 0.000 0.314 15 V C -1.224 175.053 176.094 0.305 0.000 1.084 15 V CA -0.283 62.236 62.300 0.366 0.000 0.963 15 V CB 2.193 34.058 31.823 0.070 0.000 1.025 15 V HN 0.920 nan 8.190 nan 0.000 0.432 16 S N 3.006 118.558 115.700 -0.246 0.000 2.568 16 S HA 0.378 4.849 4.470 0.002 0.000 0.302 16 S C 0.723 174.950 174.600 -0.621 0.000 1.082 16 S CA -0.188 57.557 58.200 -0.759 0.000 1.009 16 S CB 1.233 63.452 63.200 -1.635 0.000 1.069 16 S HN 1.030 nan 8.310 nan 0.000 0.500 17 N N 0.302 118.299 118.700 -1.171 0.000 2.585 17 N HA -0.147 4.594 4.740 0.002 0.000 0.188 17 N C 1.219 176.434 175.510 -0.491 0.000 1.102 17 N CA 1.063 53.434 53.050 -1.131 0.000 0.920 17 N CB -0.490 37.281 38.487 -1.194 0.000 0.963 17 N HN 0.769 nan 8.380 nan 0.000 0.447 18 T N -4.531 109.777 114.554 -0.411 0.000 3.081 18 T HA 0.347 4.698 4.350 0.002 0.000 0.250 18 T C 1.410 176.045 174.700 -0.108 0.000 1.100 18 T CA 0.247 62.207 62.100 -0.232 0.000 1.038 18 T CB 0.328 69.061 68.868 -0.225 0.000 0.962 18 T HN 0.384 nan 8.240 nan 0.000 0.516 19 G N 0.835 109.581 108.800 -0.089 0.000 2.135 19 G HA2 -0.159 3.802 3.960 0.002 0.000 0.183 19 G HA3 -0.159 3.802 3.960 0.002 0.000 0.183 19 G C -0.432 174.589 174.900 0.202 0.000 1.004 19 G CA -0.366 44.789 45.100 0.092 0.000 0.677 19 G HN 0.610 nan 8.290 nan 0.000 0.512 20 E N -0.209 120.009 120.200 0.030 0.000 2.197 20 E HA 0.535 4.886 4.350 0.002 0.000 0.281 20 E C -0.269 176.495 176.600 0.273 0.000 0.995 20 E CA -0.685 55.795 56.400 0.134 0.000 0.808 20 E CB 2.297 32.005 29.700 0.014 0.000 1.093 20 E HN 0.086 nan 8.360 nan 0.000 0.394 21 V N 4.485 124.637 119.914 0.397 0.000 2.334 21 V HA 0.160 4.281 4.120 0.002 0.000 0.281 21 V C -0.991 175.393 176.094 0.482 0.000 1.016 21 V CA -0.761 61.779 62.300 0.399 0.000 0.832 21 V CB 0.300 32.266 31.823 0.239 0.000 0.999 21 V HN 0.562 nan 8.190 nan 0.000 0.439 22 Y N 4.040 124.593 120.300 0.420 0.000 2.361 22 Y HA 0.653 5.204 4.550 0.002 0.000 0.332 22 Y C 0.386 176.403 175.900 0.195 0.000 1.101 22 Y CA -0.322 57.913 58.100 0.224 0.000 1.137 22 Y CB 1.924 40.343 38.460 -0.069 0.000 1.207 22 Y HN 0.575 nan 8.280 nan 0.000 0.463 23 S N 5.304 120.603 115.700 -0.669 0.000 2.565 23 S HA 0.481 4.952 4.470 0.002 0.000 0.290 23 S C 0.668 174.532 174.600 -1.228 0.000 1.150 23 S CA -0.672 57.111 58.200 -0.696 0.000 1.058 23 S CB 0.516 63.489 63.200 -0.378 0.000 1.032 23 S HN 0.799 nan 8.310 nan 0.000 0.510 24 I N 3.532 123.640 120.570 -0.772 0.000 2.628 24 I HA 0.093 4.264 4.170 0.002 0.000 0.255 24 I C 2.389 178.306 176.117 -0.333 0.000 1.119 24 I CA 0.343 61.337 61.300 -0.509 0.000 1.448 24 I CB -0.210 37.626 38.000 -0.273 0.000 1.133 24 I HN 0.654 nan 8.210 nan 0.000 0.438 25 K N 0.709 120.916 120.400 -0.322 0.000 2.155 25 K HA -0.092 4.229 4.320 0.002 0.000 0.203 25 K C 2.177 178.670 176.600 -0.178 0.000 1.052 25 K CA 1.120 57.281 56.287 -0.210 0.000 0.948 25 K CB 0.085 32.479 32.500 -0.178 0.000 0.728 25 K HN 0.030 nan 8.250 nan 0.000 0.448 26 S N -1.022 114.544 115.700 -0.225 0.000 2.522 26 S HA 0.057 4.528 4.470 0.002 0.000 0.227 26 S C 1.278 175.807 174.600 -0.118 0.000 0.986 26 S CA 1.059 59.168 58.200 -0.152 0.000 0.929 26 S CB -0.222 62.897 63.200 -0.135 0.000 0.769 26 S HN 0.681 nan 8.310 nan 0.000 0.529 27 G N 1.541 110.245 108.800 -0.159 0.000 2.609 27 G HA2 -0.359 3.602 3.960 0.002 0.000 0.235 27 G HA3 -0.359 3.602 3.960 0.002 0.000 0.235 27 G C 0.239 175.196 174.900 0.095 0.000 1.177 27 G CA 0.823 45.907 45.100 -0.028 0.000 0.707 27 G HN 0.726 nan 8.290 nan 0.000 0.513 28 K N 0.480 120.904 120.400 0.040 0.000 2.399 28 K HA 0.657 4.978 4.320 0.002 0.000 0.247 28 K C 0.031 176.729 176.600 0.163 0.000 1.036 28 K CA 0.014 56.379 56.287 0.130 0.000 0.977 28 K CB 0.806 33.353 32.500 0.078 0.000 1.272 28 K HN 0.557 nan 8.250 nan 0.000 0.501 29 T N -0.648 114.045 114.554 0.232 0.000 2.779 29 T HA 0.332 4.683 4.350 0.002 0.000 0.280 29 T C -0.161 174.657 174.700 0.197 0.000 0.987 29 T CA -1.032 61.238 62.100 0.285 0.000 0.966 29 T CB 0.457 69.536 68.868 0.351 0.000 0.933 29 T HN 0.309 nan 8.240 nan 0.000 0.442 30 L N 3.337 124.686 121.223 0.211 0.000 2.601 30 L HA 0.177 4.518 4.340 0.002 0.000 0.277 30 L C 0.939 177.929 176.870 0.199 0.000 1.219 30 L CA 0.644 55.601 54.840 0.196 0.000 0.915 30 L CB -0.283 41.904 42.059 0.213 0.000 1.160 30 L HN 0.728 nan 8.230 nan 0.000 0.494 31 K N 4.165 124.652 120.400 0.146 0.000 2.322 31 K HA 0.114 4.435 4.320 0.002 0.000 0.283 31 K C -0.249 176.467 176.600 0.194 0.000 1.042 31 K CA -0.393 55.958 56.287 0.106 0.000 0.958 31 K CB 0.287 32.826 32.500 0.064 0.000 0.984 31 K HN 0.581 nan 8.250 nan 0.000 0.473 32 H N 3.125 122.207 119.070 0.020 0.000 2.848 32 H HA -0.005 4.552 4.556 0.002 0.000 0.341 32 H C -0.245 175.052 175.328 -0.053 0.000 1.060 32 H CA -0.269 55.773 56.048 -0.011 0.000 1.444 32 H CB 0.824 30.529 29.762 -0.095 0.000 1.446 32 H HN 0.488 nan 8.280 nan 0.000 0.583 33 Q N 3.170 123.028 119.800 0.098 0.000 2.274 33 Q HA 0.325 4.666 4.340 0.002 0.000 0.256 33 Q C -0.230 175.781 176.000 0.019 0.000 0.927 33 Q CA -0.180 55.652 55.803 0.049 0.000 0.939 33 Q CB 1.478 30.253 28.738 0.062 0.000 1.201 33 Q HN 0.549 nan 8.270 nan 0.000 0.426 34 I N 4.486 125.049 120.570 -0.012 0.000 2.697 34 I HA 0.259 4.430 4.170 0.002 0.000 0.279 34 I C -2.061 174.067 176.117 0.018 0.000 1.171 34 I CA -1.810 59.485 61.300 -0.009 0.000 1.135 34 I CB 0.593 38.538 38.000 -0.092 0.000 1.445 34 I HN 0.402 nan 8.210 nan 0.000 0.541 35 P HA 0.080 nan 4.420 nan 0.000 0.287 35 P C 0.848 178.160 177.300 0.020 0.000 1.282 35 P CA -0.048 63.075 63.100 0.038 0.000 0.804 35 P CB 0.750 32.487 31.700 0.063 0.000 1.323 36 K N -0.222 120.190 120.400 0.020 0.000 2.167 36 K HA -0.093 4.228 4.320 0.002 0.000 0.203 36 K C 1.332 177.927 176.600 -0.007 0.000 1.052 36 K CA 1.485 57.775 56.287 0.004 0.000 0.956 36 K CB -0.469 32.037 32.500 0.009 0.000 0.735 36 K HN 0.543 nan 8.250 nan 0.000 0.451 37 D N -0.080 120.334 120.400 0.023 0.000 2.371 37 D HA -0.059 4.582 4.640 0.002 0.000 0.221 37 D C 1.137 177.350 176.300 -0.145 0.000 0.986 37 D CA 1.005 55.018 54.000 0.022 0.000 0.899 37 D CB -0.207 40.693 40.800 0.167 0.000 0.902 37 D HN 0.273 nan 8.370 nan 0.000 0.530 38 G N -0.812 107.918 108.800 -0.116 0.000 2.148 38 G HA2 -0.304 3.657 3.960 0.002 0.000 0.254 38 G HA3 -0.304 3.657 3.960 0.002 0.000 0.254 38 G C -0.342 174.391 174.900 -0.278 0.000 0.981 38 G CA 0.268 45.245 45.100 -0.206 0.000 0.670 38 G HN 0.449 nan 8.290 nan 0.000 0.528 39 Y N 1.023 121.366 120.300 0.070 0.000 2.326 39 Y HA 0.472 5.023 4.550 0.002 0.000 0.337 39 Y C 1.303 177.348 175.900 0.241 0.000 1.023 39 Y CA -0.798 57.366 58.100 0.106 0.000 1.143 39 Y CB 0.692 39.227 38.460 0.125 0.000 1.183 39 Y HN 0.291 nan 8.280 nan 0.000 0.485 40 H N 4.488 123.672 119.070 0.190 0.000 3.026 40 H HA 0.248 4.805 4.556 0.002 0.000 0.289 40 H C -0.297 175.040 175.328 0.016 0.000 1.022 40 H CA -0.337 55.750 56.048 0.065 0.000 1.477 40 H CB 0.586 30.316 29.762 -0.053 0.000 1.510 40 H HN 0.536 nan 8.280 nan 0.000 0.535 41 R N 2.159 122.729 120.500 0.117 0.000 2.902 41 R HA 0.592 4.933 4.340 0.002 0.000 0.258 41 R C -0.860 175.463 176.300 0.039 0.000 1.071 41 R CA -0.792 55.347 56.100 0.064 0.000 1.024 41 R CB 1.397 31.741 30.300 0.072 0.000 1.184 41 R HN 0.577 nan 8.270 nan 0.000 0.492 42 I N -3.321 117.278 120.570 0.048 0.000 3.093 42 I HA 0.739 4.910 4.170 0.002 0.000 0.308 42 I C -0.639 175.518 176.117 0.067 0.000 1.303 42 I CA -0.953 60.387 61.300 0.066 0.000 0.975 42 I CB 2.149 40.187 38.000 0.063 0.000 1.286 42 I HN 0.534 nan 8.210 nan 0.000 0.459 43 G N 3.134 111.983 108.800 0.082 0.000 2.417 43 G HA2 0.709 4.670 3.960 0.002 0.000 0.320 43 G HA3 0.709 4.670 3.960 0.002 0.000 0.320 43 G C -1.122 173.803 174.900 0.042 0.000 1.204 43 G CA -0.766 44.382 45.100 0.079 0.000 0.923 43 G HN 0.656 nan 8.290 nan 0.000 0.466 44 L N 1.902 123.074 121.223 -0.086 0.000 2.296 44 L HA 0.498 4.839 4.340 0.002 0.000 0.286 44 L C -0.796 176.074 176.870 -0.000 0.000 1.023 44 L CA -0.760 53.817 54.840 -0.438 0.000 0.812 44 L CB 1.706 43.067 42.059 -1.164 0.000 1.223 44 L HN 0.338 nan 8.230 nan 0.000 0.421 45 F N 2.543 122.637 119.950 0.241 0.000 2.404 45 F HA 0.452 4.980 4.527 0.002 0.000 0.339 45 F C 0.335 176.383 175.800 0.413 0.000 1.105 45 F CA -0.448 57.750 58.000 0.331 0.000 1.087 45 F CB 1.489 40.642 39.000 0.255 0.000 1.143 45 F HN 0.303 nan 8.300 nan 0.000 0.491 46 K N 1.979 122.591 120.400 0.354 0.000 2.613 46 K HA 0.482 4.803 4.320 0.002 0.000 0.248 46 K C -0.073 176.557 176.600 0.051 0.000 0.959 46 K CA -0.391 55.954 56.287 0.097 0.000 0.855 46 K CB 1.274 33.717 32.500 -0.095 0.000 1.143 46 K HN 0.836 nan 8.250 nan 0.000 0.437 47 G N 3.109 111.932 108.800 0.038 0.000 2.367 47 G HA2 -0.184 3.777 3.960 0.002 0.000 0.295 47 G HA3 -0.184 3.777 3.960 0.002 0.000 0.295 47 G C 0.777 175.740 174.900 0.104 0.000 1.019 47 G CA 0.602 45.733 45.100 0.053 0.000 1.224 47 G HN 1.330 nan 8.290 nan 0.000 0.510 48 G N -0.285 108.621 108.800 0.176 0.000 2.609 48 G HA2 -0.348 3.613 3.960 0.002 0.000 0.235 48 G HA3 -0.348 3.613 3.960 0.002 0.000 0.235 48 G C 0.655 175.754 174.900 0.333 0.000 1.177 48 G CA 1.232 46.464 45.100 0.219 0.000 0.707 48 G HN 1.237 nan 8.290 nan 0.000 0.513 49 K N 1.536 122.042 120.400 0.176 0.000 2.258 49 K HA 0.531 4.852 4.320 0.002 0.000 0.284 49 K C 0.395 176.834 176.600 -0.267 0.000 1.051 49 K CA 0.183 56.482 56.287 0.020 0.000 0.923 49 K CB 1.556 34.048 32.500 -0.014 0.000 1.046 49 K HN 0.396 nan 8.250 nan 0.000 0.474 50 G N 2.601 110.818 108.800 -0.973 0.000 2.379 50 G HA2 0.311 4.272 3.960 0.002 0.000 0.327 50 G HA3 0.311 4.272 3.960 0.002 0.000 0.327 50 G C -1.009 173.482 174.900 -0.682 0.000 1.145 50 G CA -0.452 43.672 45.100 -1.627 0.000 0.905 50 G HN 0.440 nan 8.290 nan 0.000 0.466 51 K N 0.634 120.826 120.400 -0.346 0.000 2.208 51 K HA 0.577 4.898 4.320 0.002 0.000 0.247 51 K C -0.369 176.048 176.600 -0.306 0.000 0.953 51 K CA -0.554 55.567 56.287 -0.277 0.000 0.837 51 K CB 1.484 33.861 32.500 -0.205 0.000 1.131 51 K HN 0.439 nan 8.250 nan 0.000 0.431 52 T N 2.909 117.221 114.554 -0.403 0.000 2.806 52 T HA 0.418 4.769 4.350 0.002 0.000 0.290 52 T C -0.734 173.657 174.700 -0.515 0.000 0.966 52 T CA -0.238 61.686 62.100 -0.294 0.000 1.060 52 T CB 0.093 68.855 68.868 -0.177 0.000 0.927 52 T HN 0.261 nan 8.240 nan 0.000 0.485 53 F N 0.848 120.731 119.950 -0.111 0.000 2.579 53 F HA 0.412 4.940 4.527 0.002 0.000 0.324 53 F C 0.606 176.346 175.800 -0.100 0.000 1.058 53 F CA -1.183 56.750 58.000 -0.113 0.000 0.944 53 F CB 1.872 40.779 39.000 -0.155 0.000 1.245 53 F HN 0.319 nan 8.300 nan 0.000 0.477 54 Q N 1.373 121.216 119.800 0.073 0.000 2.360 54 Q HA 0.250 4.591 4.340 0.002 0.000 0.254 54 Q C 0.792 176.741 176.000 -0.085 0.000 0.975 54 Q CA -0.362 55.412 55.803 -0.049 0.000 0.912 54 Q CB 1.977 30.561 28.738 -0.256 0.000 1.212 54 Q HN 0.634 nan 8.270 nan 0.000 0.452 55 V N 2.816 122.717 119.914 -0.022 0.000 2.313 55 V HA -0.365 3.756 4.120 0.002 0.000 0.253 55 V C 2.205 178.308 176.094 0.016 0.000 1.070 55 V CA 2.475 64.755 62.300 -0.034 0.000 1.057 55 V CB -0.929 30.791 31.823 -0.172 0.000 0.653 55 V HN 0.870 nan 8.190 nan 0.000 0.450 56 H N 0.162 119.244 119.070 0.020 0.000 2.491 56 H HA -0.052 4.505 4.556 0.002 0.000 0.290 56 H C 2.262 177.551 175.328 -0.066 0.000 1.050 56 H CA 1.297 57.328 56.048 -0.029 0.000 1.309 56 H CB -0.309 29.451 29.762 -0.003 0.000 1.392 56 H HN 0.387 nan 8.280 nan 0.000 0.554 57 R N 0.455 120.699 120.500 -0.427 0.000 2.075 57 R HA 0.080 4.421 4.340 0.002 0.000 0.226 57 R C 2.801 179.108 176.300 0.011 0.000 1.114 57 R CA 0.742 56.704 56.100 -0.229 0.000 0.972 57 R CB -0.006 30.194 30.300 -0.166 0.000 0.869 57 R HN 0.283 nan 8.270 nan 0.000 0.437 58 L N 0.488 121.730 121.223 0.033 0.000 2.042 58 L HA -0.190 4.151 4.340 0.002 0.000 0.210 58 L C 2.433 179.459 176.870 0.259 0.000 1.076 58 L CA 1.125 56.049 54.840 0.139 0.000 0.749 58 L CB -0.561 41.512 42.059 0.023 0.000 0.893 58 L HN 0.010 nan 8.230 nan 0.000 0.432 59 V N 0.063 120.091 119.914 0.191 0.000 2.244 59 V HA -0.278 3.843 4.120 0.002 0.000 0.244 59 V C 2.801 179.084 176.094 0.314 0.000 1.042 59 V CA 1.827 64.320 62.300 0.321 0.000 1.006 59 V CB -1.017 30.916 31.823 0.183 0.000 0.641 59 V HN 0.471 nan 8.190 nan 0.000 0.446 60 A N -0.038 122.854 122.820 0.119 0.000 1.892 60 A HA -0.253 4.068 4.320 0.002 0.000 0.218 60 A C 2.200 180.007 177.584 0.371 0.000 1.188 60 A CA 2.326 54.397 52.037 0.056 0.000 0.631 60 A CB -0.732 17.992 19.000 -0.461 0.000 0.822 60 A HN 0.520 nan 8.150 nan 0.000 0.447 61 I N -1.520 119.270 120.570 0.366 0.000 2.361 61 I HA -0.274 3.897 4.170 0.002 0.000 0.251 61 I C 2.206 178.217 176.117 -0.176 0.000 1.133 61 I CA 1.653 63.066 61.300 0.189 0.000 1.413 61 I CB -0.296 37.676 38.000 -0.047 0.000 1.073 61 I HN 0.456 nan 8.210 nan 0.000 0.424 62 H N -1.490 117.517 119.070 -0.104 0.000 2.553 62 H HA 0.141 4.698 4.556 0.002 0.000 0.276 62 H C 0.691 175.661 175.328 -0.596 0.000 0.979 62 H CA 0.796 56.576 56.048 -0.447 0.000 1.268 62 H CB 0.249 29.567 29.762 -0.741 0.000 1.450 62 H HN 0.197 nan 8.280 nan 0.000 0.527 63 F N -0.908 119.150 119.950 0.180 0.000 2.764 63 F HA 0.340 4.868 4.527 0.002 0.000 0.310 63 F C -0.331 175.538 175.800 0.115 0.000 1.124 63 F CA -0.415 57.655 58.000 0.117 0.000 1.252 63 F CB 0.587 39.627 39.000 0.067 0.000 1.010 63 F HN -0.050 nan 8.300 nan 0.000 0.518 64 C N 1.669 121.144 119.300 0.291 0.000 2.442 64 C HA 0.376 4.837 4.460 0.002 0.000 0.335 64 C C 0.088 175.288 174.990 0.351 0.000 1.134 64 C CA -1.175 58.024 59.018 0.302 0.000 1.344 64 C CB 0.503 28.406 27.740 0.271 0.000 1.956 64 C HN 0.204 nan 8.230 nan 0.000 0.438 65 E N 0.781 121.119 120.200 0.230 0.000 2.404 65 E HA 0.410 4.761 4.350 0.002 0.000 0.261 65 E C 1.143 177.876 176.600 0.222 0.000 1.074 65 E CA 0.975 57.476 56.400 0.168 0.000 0.917 65 E CB 0.580 30.344 29.700 0.106 0.000 0.965 65 E HN 1.173 nan 8.360 nan 0.000 0.433 66 G N 1.433 110.291 108.800 0.097 0.000 2.211 66 G HA2 -0.276 3.685 3.960 0.002 0.000 0.201 66 G HA3 -0.276 3.685 3.960 0.002 0.000 0.201 66 G C -0.105 174.690 174.900 -0.174 0.000 0.997 66 G CA -0.035 45.103 45.100 0.063 0.000 0.652 66 G HN 0.507 nan 8.290 nan 0.000 0.500 67 Y N 2.651 122.564 120.300 -0.646 0.000 2.632 67 Y HA 0.498 5.049 4.550 0.002 0.000 0.329 67 Y C -0.024 175.533 175.900 -0.572 0.000 1.174 67 Y CA 0.397 57.791 58.100 -1.178 0.000 1.469 67 Y CB 0.596 38.217 38.460 -1.399 0.000 1.242 67 Y HN 0.142 nan 8.280 nan 0.000 0.540 68 E N 4.860 124.206 120.200 -1.424 0.000 2.356 68 E HA 0.112 4.463 4.350 0.002 0.000 0.275 68 E C -1.271 174.694 176.600 -1.058 0.000 0.904 68 E CA -0.983 54.862 56.400 -0.925 0.000 0.757 68 E CB 1.680 31.127 29.700 -0.422 0.000 1.232 68 E HN 0.822 nan 8.360 nan 0.000 0.442 69 E N 0.194 120.038 120.200 -0.593 0.000 2.481 69 E HA 0.076 4.427 4.350 0.002 0.000 0.263 69 E C 0.786 177.249 176.600 -0.228 0.000 0.992 69 E CA 1.344 57.556 56.400 -0.313 0.000 0.938 69 E CB 0.159 29.789 29.700 -0.116 0.000 0.933 69 E HN 0.716 nan 8.360 nan 0.000 0.453 70 G N 3.575 112.304 108.800 -0.118 0.000 2.245 70 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 70 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 70 G C 0.409 175.297 174.900 -0.020 0.000 0.985 70 G CA 0.383 45.455 45.100 -0.045 0.000 0.625 70 G HN 0.479 nan 8.290 nan 0.000 0.536 71 L N -0.080 121.094 121.223 -0.082 0.000 2.476 71 L HA 0.568 4.909 4.340 0.002 0.000 0.264 71 L C 0.805 177.835 176.870 0.266 0.000 1.224 71 L CA -0.276 54.600 54.840 0.060 0.000 0.821 71 L CB 1.098 43.163 42.059 0.011 0.000 1.101 71 L HN 0.043 nan 8.230 nan 0.000 0.488 72 V N 1.425 121.510 119.914 0.285 0.000 2.823 72 V HA 0.349 4.470 4.120 0.002 0.000 0.312 72 V C -0.397 175.759 176.094 0.102 0.000 1.072 72 V CA -0.626 61.803 62.300 0.215 0.000 0.937 72 V CB 2.602 34.489 31.823 0.106 0.000 1.013 72 V HN 0.346 nan 8.190 nan 0.000 0.430 73 V N 4.360 124.217 119.914 -0.094 0.000 2.432 73 V HA 0.311 4.432 4.120 0.002 0.000 0.271 73 V C -0.194 175.843 176.094 -0.095 0.000 1.046 73 V CA -0.208 61.891 62.300 -0.335 0.000 0.945 73 V CB 1.438 32.989 31.823 -0.454 0.000 0.992 73 V HN 0.967 nan 8.190 nan 0.000 0.471 74 D N 2.642 122.966 120.400 -0.126 0.000 2.198 74 D HA 0.343 4.984 4.640 0.002 0.000 0.247 74 D C -0.584 175.665 176.300 -0.085 0.000 1.010 74 D CA -0.488 53.496 54.000 -0.028 0.000 0.880 74 D CB 1.085 41.880 40.800 -0.008 0.000 1.209 74 D HN 0.603 nan 8.370 nan 0.000 0.451 75 H N 2.390 121.409 119.070 -0.085 0.000 2.685 75 H HA 0.254 4.810 4.556 0.002 0.000 0.286 75 H C 0.893 176.184 175.328 -0.061 0.000 1.102 75 H CA -0.370 55.624 56.048 -0.090 0.000 1.254 75 H CB 1.241 30.936 29.762 -0.113 0.000 1.397 75 H HN 0.367 nan 8.280 nan 0.000 0.473 76 K N 1.375 121.780 120.400 0.009 0.000 2.052 76 K HA -0.212 4.109 4.320 0.002 0.000 0.215 76 K C 1.242 177.853 176.600 0.018 0.000 1.053 76 K CA 1.996 58.287 56.287 0.007 0.000 0.934 76 K CB 0.091 32.584 32.500 -0.013 0.000 0.717 76 K HN 0.671 nan 8.250 nan 0.000 0.450 77 D N -0.897 119.516 120.400 0.021 0.000 2.336 77 D HA 0.007 4.648 4.640 0.002 0.000 0.229 77 D C 1.132 177.435 176.300 0.005 0.000 1.061 77 D CA 0.845 54.851 54.000 0.010 0.000 0.875 77 D CB 0.080 40.882 40.800 0.004 0.000 0.904 77 D HN 0.390 nan 8.370 nan 0.000 0.525 78 G N 0.816 109.625 108.800 0.016 0.000 2.220 78 G HA2 -0.379 3.582 3.960 0.002 0.000 0.269 78 G HA3 -0.379 3.582 3.960 0.002 0.000 0.269 78 G C 0.323 175.172 174.900 -0.084 0.000 0.977 78 G CA 0.339 45.421 45.100 -0.030 0.000 0.634 78 G HN 0.645 nan 8.290 nan 0.000 0.539 79 N N 0.977 119.648 118.700 -0.050 0.000 2.415 79 N HA 0.310 5.051 4.740 0.002 0.000 0.250 79 N C 1.409 176.833 175.510 -0.142 0.000 1.127 79 N CA -0.029 52.973 53.050 -0.080 0.000 0.945 79 N CB 0.368 38.837 38.487 -0.030 0.000 1.196 79 N HN 0.460 nan 8.380 nan 0.000 0.499 80 K N 1.577 121.771 120.400 -0.344 0.000 2.515 80 K HA -0.041 4.280 4.320 0.002 0.000 0.196 80 K C -0.026 176.337 176.600 -0.396 0.000 1.038 80 K CA 0.718 56.631 56.287 -0.624 0.000 0.967 80 K CB 0.451 32.508 32.500 -0.738 0.000 0.780 80 K HN 0.545 nan 8.250 nan 0.000 0.483 81 D N 0.836 121.128 120.400 -0.180 0.000 2.346 81 D HA -0.070 4.571 4.640 0.002 0.000 0.206 81 D C 0.240 176.524 176.300 -0.027 0.000 1.001 81 D CA 0.461 54.418 54.000 -0.072 0.000 0.871 81 D CB -0.003 40.859 40.800 0.102 0.000 0.943 81 D HN 0.075 nan 8.370 nan 0.000 0.518 82 N N 1.875 120.573 118.700 -0.005 0.000 2.602 82 N HA -0.004 4.737 4.740 0.002 0.000 0.238 82 N C -0.291 175.241 175.510 0.036 0.000 1.084 82 N CA -0.032 53.032 53.050 0.024 0.000 0.952 82 N CB -0.090 38.410 38.487 0.022 0.000 1.244 82 N HN -0.189 nan 8.380 nan 0.000 0.512 83 N N 3.632 122.338 118.700 0.011 0.000 2.321 83 N HA 0.129 4.870 4.740 0.002 0.000 0.242 83 N C -0.300 175.183 175.510 -0.044 0.000 1.141 83 N CA -0.120 52.924 53.050 -0.011 0.000 0.864 83 N CB 0.432 38.948 38.487 0.047 0.000 1.100 83 N HN 0.482 nan 8.380 nan 0.000 0.510 84 L N 0.722 121.908 121.223 -0.062 0.000 2.467 84 L HA 0.081 4.422 4.340 0.002 0.000 0.270 84 L C 1.971 178.778 176.870 -0.104 0.000 1.205 84 L CA -0.192 54.591 54.840 -0.095 0.000 0.828 84 L CB 0.461 42.465 42.059 -0.090 0.000 1.101 84 L HN 0.121 nan 8.230 nan 0.000 0.479 85 S N -0.707 114.922 115.700 -0.119 0.000 2.399 85 S HA -0.189 4.282 4.470 0.002 0.000 0.231 85 S C 1.730 176.296 174.600 -0.057 0.000 1.022 85 S CA 1.312 59.475 58.200 -0.063 0.000 0.983 85 S CB -0.799 62.385 63.200 -0.028 0.000 0.803 85 S HN 0.897 nan 8.310 nan 0.000 0.480 86 T N -0.452 114.062 114.554 -0.067 0.000 2.977 86 T HA -0.026 4.325 4.350 0.002 0.000 0.271 86 T C 1.489 176.157 174.700 -0.053 0.000 1.105 86 T CA 1.454 63.526 62.100 -0.047 0.000 1.116 86 T CB -0.716 68.125 68.868 -0.046 0.000 0.878 86 T HN 0.499 nan 8.240 nan 0.000 0.509 87 N N 0.034 118.688 118.700 -0.077 0.000 2.353 87 N HA 0.212 4.953 4.740 0.002 0.000 0.185 87 N C -0.011 175.415 175.510 -0.141 0.000 1.098 87 N CA -0.079 52.920 53.050 -0.085 0.000 0.872 87 N CB -0.171 38.271 38.487 -0.074 0.000 0.970 87 N HN 0.470 nan 8.380 nan 0.000 0.467 88 L N 0.396 121.515 121.223 -0.172 0.000 2.334 88 L HA 0.628 4.969 4.340 0.002 0.000 0.270 88 L C -0.267 176.498 176.870 -0.175 0.000 1.018 88 L CA -1.134 53.560 54.840 -0.244 0.000 0.811 88 L CB 1.813 43.690 42.059 -0.303 0.000 1.271 88 L HN 0.116 nan 8.230 nan 0.000 0.443 89 R N 0.019 120.385 120.500 -0.223 0.000 2.644 89 R HA 0.274 4.615 4.340 0.002 0.000 0.257 89 R C -2.392 173.803 176.300 -0.175 0.000 1.082 89 R CA -0.840 55.177 56.100 -0.138 0.000 0.927 89 R CB 0.365 30.648 30.300 -0.029 0.000 1.258 89 R HN 0.402 nan 8.270 nan 0.000 0.459 90 W N 2.655 123.977 121.300 0.037 0.000 2.446 90 W HA 0.451 5.112 4.660 0.002 0.000 0.316 90 W C -0.088 176.434 176.519 0.005 0.000 1.376 90 W CA 0.021 57.384 57.345 0.029 0.000 1.300 90 W CB 1.114 30.590 29.460 0.026 0.000 1.351 90 W HN 0.244 nan 8.180 nan 0.000 0.530 91 V N 2.479 122.513 119.914 0.200 0.000 3.141 91 V HA 0.426 4.547 4.120 0.002 0.000 0.312 91 V C -0.045 176.111 176.094 0.104 0.000 1.157 91 V CA -1.035 61.336 62.300 0.118 0.000 1.041 91 V CB 2.413 34.274 31.823 0.063 0.000 1.071 91 V HN 0.306 nan 8.190 nan 0.000 0.441 92 T N 0.998 115.590 114.554 0.063 0.000 2.817 92 T HA 0.145 4.496 4.350 0.002 0.000 0.293 92 T C 0.973 175.696 174.700 0.038 0.000 0.964 92 T CA -0.119 62.005 62.100 0.042 0.000 1.085 92 T CB 0.948 69.829 68.868 0.023 0.000 0.921 92 T HN 0.713 nan 8.240 nan 0.000 0.502 93 Q N 2.575 122.397 119.800 0.036 0.000 2.268 93 Q HA -0.210 4.131 4.340 0.002 0.000 0.210 93 Q C 1.859 177.873 176.000 0.024 0.000 0.988 93 Q CA 1.548 57.370 55.803 0.031 0.000 0.883 93 Q CB -0.030 28.724 28.738 0.027 0.000 0.911 93 Q HN 0.492 nan 8.270 nan 0.000 0.430 94 K N 1.237 121.648 120.400 0.019 0.000 2.025 94 K HA -0.076 4.245 4.320 0.002 0.000 0.207 94 K C 1.763 178.373 176.600 0.016 0.000 1.049 94 K CA 1.100 57.396 56.287 0.015 0.000 0.933 94 K CB -0.359 32.147 32.500 0.010 0.000 0.714 94 K HN 0.140 nan 8.250 nan 0.000 0.438 95 I N 1.049 121.631 120.570 0.019 0.000 2.286 95 I HA -0.265 3.906 4.170 0.002 0.000 0.248 95 I C 2.022 178.152 176.117 0.022 0.000 1.115 95 I CA 1.287 62.599 61.300 0.020 0.000 1.392 95 I CB -0.437 37.577 38.000 0.024 0.000 1.065 95 I HN 0.315 nan 8.210 nan 0.000 0.418 96 N N 0.685 119.401 118.700 0.026 0.000 2.223 96 N HA -0.136 4.605 4.740 0.002 0.000 0.185 96 N C 1.660 177.183 175.510 0.023 0.000 1.016 96 N CA 1.206 54.273 53.050 0.028 0.000 0.863 96 N CB -0.042 38.466 38.487 0.034 0.000 0.983 96 N HN 0.109 nan 8.380 nan 0.000 0.429 97 V N 0.834 120.760 119.914 0.020 0.000 2.407 97 V HA -0.085 4.036 4.120 0.002 0.000 0.245 97 V C 1.887 177.989 176.094 0.013 0.000 1.041 97 V CA 1.335 63.645 62.300 0.017 0.000 1.040 97 V CB -0.473 31.359 31.823 0.015 0.000 0.671 97 V HN 0.345 nan 8.190 nan 0.000 0.455 98 E N 0.669 120.877 120.200 0.013 0.000 2.171 98 E HA -0.305 4.046 4.350 0.002 0.000 0.197 98 E C 1.974 178.580 176.600 0.010 0.000 0.997 98 E CA 1.613 58.019 56.400 0.010 0.000 0.810 98 E CB -0.316 29.390 29.700 0.010 0.000 0.738 98 E HN 0.656 nan 8.360 nan 0.000 0.467 99 N N 1.034 119.741 118.700 0.012 0.000 2.188 99 N HA -0.181 4.560 4.740 0.002 0.000 0.184 99 N C 1.740 177.254 175.510 0.008 0.000 1.018 99 N CA 1.251 54.307 53.050 0.010 0.000 0.858 99 N CB 0.100 38.595 38.487 0.013 0.000 0.989 99 N HN 0.146 nan 8.380 nan 0.000 0.426 100 Q N -0.835 118.970 119.800 0.009 0.000 2.079 100 Q HA -0.102 4.239 4.340 0.002 0.000 0.200 100 Q C 1.908 177.911 176.000 0.005 0.000 0.974 100 Q CA 1.136 56.943 55.803 0.007 0.000 0.840 100 Q CB -0.070 28.674 28.738 0.009 0.000 0.898 100 Q HN 0.435 nan 8.270 nan 0.000 0.430 101 M N 0.127 119.730 119.600 0.006 0.000 2.082 101 M HA -0.211 4.270 4.480 0.002 0.000 0.258 101 M C 2.408 178.710 176.300 0.003 0.000 1.071 101 M CA 1.518 56.821 55.300 0.005 0.000 1.103 101 M CB -1.274 31.329 32.600 0.005 0.000 1.307 101 M HN 0.173 nan 8.290 nan 0.000 0.409 102 S N -0.273 115.430 115.700 0.004 0.000 2.374 102 S HA -0.167 4.304 4.470 0.002 0.000 0.227 102 S C 1.890 176.491 174.600 0.002 0.000 1.037 102 S CA 1.511 59.712 58.200 0.003 0.000 1.024 102 S CB -0.122 63.081 63.200 0.004 0.000 0.861 102 S HN 0.453 nan 8.310 nan 0.000 0.456 103 R N 0.072 120.573 120.500 0.002 0.000 2.307 103 R HA 0.153 4.494 4.340 0.002 0.000 0.199 103 R C 1.428 177.727 176.300 -0.001 0.000 1.000 103 R CA 0.526 56.626 56.100 -0.000 0.000 1.023 103 R CB -0.364 29.936 30.300 -0.001 0.000 0.908 103 R HN 0.505 nan 8.270 nan 0.000 0.473 104 G N 1.279 110.079 108.800 0.000 0.000 2.323 104 G HA2 -0.298 3.663 3.960 0.002 0.000 0.292 104 G HA3 -0.298 3.663 3.960 0.002 0.000 0.292 104 G C 0.511 175.410 174.900 -0.001 0.000 1.040 104 G CA 0.856 45.956 45.100 -0.000 0.000 0.942 104 G HN 0.470 nan 8.290 nan 0.000 0.506 105 T N -2.865 111.688 114.554 -0.001 0.000 3.084 105 T HA 0.511 4.862 4.350 0.002 0.000 0.270 105 T C 0.815 175.514 174.700 -0.001 0.000 1.008 105 T CA 0.107 62.206 62.100 -0.003 0.000 0.900 105 T CB 0.538 69.402 68.868 -0.005 0.000 1.084 105 T HN 0.765 nan 8.240 nan 0.000 0.538 106 L N 2.665 123.889 121.223 0.001 0.000 2.281 106 L HA 0.507 4.848 4.340 0.002 0.000 0.285 106 L C -0.432 176.439 176.870 0.002 0.000 1.074 106 L CA -0.654 54.188 54.840 0.003 0.000 0.817 106 L CB 0.720 42.783 42.059 0.005 0.000 1.168 106 L HN 0.140 nan 8.230 nan 0.000 0.434 107 N N 4.376 123.078 118.700 0.002 0.000 2.419 107 N HA 0.157 4.898 4.740 0.002 0.000 0.277 107 N C -0.255 175.257 175.510 0.003 0.000 1.006 107 N CA -0.138 52.913 53.050 0.002 0.000 0.923 107 N CB 2.100 40.588 38.487 0.001 0.000 1.140 107 N HN 0.581 nan 8.380 nan 0.000 0.488 108 V N 2.909 122.825 119.914 0.003 0.000 3.411 108 V HA 0.007 4.128 4.120 0.002 0.000 0.287 108 V C 1.721 177.816 176.094 0.002 0.000 1.543 108 V CA 0.923 63.225 62.300 0.003 0.000 1.028 108 V CB -0.168 31.657 31.823 0.003 0.000 0.840 108 V HN 0.790 nan 8.190 nan 0.000 0.435 109 S N -0.532 115.169 115.700 0.002 0.000 2.406 109 S HA -0.100 4.371 4.470 0.002 0.000 0.228 109 S C 1.989 176.590 174.600 0.002 0.000 1.020 109 S CA 0.914 59.115 58.200 0.002 0.000 0.965 109 S CB -0.269 62.931 63.200 0.001 0.000 0.798 109 S HN 0.381 nan 8.310 nan 0.000 0.488 110 K N 2.030 122.432 120.400 0.002 0.000 2.057 110 K HA 0.187 4.508 4.320 0.002 0.000 0.206 110 K C 2.313 178.914 176.600 0.003 0.000 1.050 110 K CA 1.421 57.709 56.287 0.002 0.000 0.935 110 K CB -1.045 31.456 32.500 0.002 0.000 0.715 110 K HN 0.472 nan 8.250 nan 0.000 0.439 111 A N 1.046 123.868 122.820 0.003 0.000 1.898 111 A HA -0.184 4.137 4.320 0.002 0.000 0.216 111 A C 2.140 179.726 177.584 0.003 0.000 1.181 111 A CA 1.433 53.472 52.037 0.003 0.000 0.620 111 A CB -0.409 18.594 19.000 0.004 0.000 0.819 111 A HN 0.453 nan 8.150 nan 0.000 0.442 112 Q N -0.878 118.924 119.800 0.003 0.000 2.084 112 Q HA -0.243 4.098 4.340 0.002 0.000 0.202 112 Q C 2.334 178.336 176.000 0.003 0.000 0.978 112 Q CA 1.607 57.412 55.803 0.003 0.000 0.844 112 Q CB -0.241 28.498 28.738 0.002 0.000 0.898 112 Q HN 0.833 nan 8.270 nan 0.000 0.426 113 Q N 0.671 120.473 119.800 0.003 0.000 2.170 113 Q HA -0.162 4.179 4.340 0.002 0.000 0.203 113 Q C 1.798 177.800 176.000 0.004 0.000 0.976 113 Q CA 1.086 56.891 55.803 0.003 0.000 0.858 113 Q CB 0.068 28.808 28.738 0.003 0.000 0.907 113 Q HN 0.451 nan 8.270 nan 0.000 0.433 114 I N -0.049 120.524 120.570 0.004 0.000 3.419 114 I HA -0.062 4.109 4.170 0.002 0.000 0.286 114 I C 1.968 178.089 176.117 0.005 0.000 1.268 114 I CA 0.447 61.750 61.300 0.005 0.000 1.414 114 I CB -0.009 37.993 38.000 0.004 0.000 1.074 114 I HN 0.189 nan 8.210 nan 0.000 0.457 115 A N 0.611 123.434 122.820 0.005 0.000 1.943 115 A HA -0.130 4.191 4.320 0.002 0.000 0.213 115 A C 2.294 179.881 177.584 0.006 0.000 1.181 115 A CA 0.773 52.813 52.037 0.005 0.000 0.653 115 A CB -0.248 18.755 19.000 0.004 0.000 0.833 115 A HN 0.234 nan 8.150 nan 0.000 0.451 116 K N -0.223 120.180 120.400 0.006 0.000 2.211 116 K HA -0.099 4.222 4.320 0.002 0.000 0.204 116 K C 1.518 178.124 176.600 0.009 0.000 1.047 116 K CA 1.482 57.773 56.287 0.006 0.000 0.935 116 K CB -0.232 32.271 32.500 0.005 0.000 0.728 116 K HN 0.551 nan 8.250 nan 0.000 0.452 117 I N 0.122 120.697 120.570 0.010 0.000 2.512 117 I HA -0.144 4.027 4.170 0.002 0.000 0.247 117 I C 1.989 178.114 176.117 0.014 0.000 1.094 117 I CA 0.687 61.994 61.300 0.012 0.000 1.427 117 I CB -0.006 38.000 38.000 0.011 0.000 1.149 117 I HN -0.008 nan 8.210 nan 0.000 0.438 118 K N 0.866 121.273 120.400 0.011 0.000 2.504 118 K HA -0.028 4.293 4.320 0.002 0.000 0.195 118 K C 1.096 177.703 176.600 0.012 0.000 1.036 118 K CA 0.574 56.867 56.287 0.011 0.000 0.984 118 K CB -0.066 32.438 32.500 0.007 0.000 0.788 118 K HN 0.307 nan 8.250 nan 0.000 0.488 119 N N 1.078 119.785 118.700 0.012 0.000 2.353 119 N HA -0.024 4.717 4.740 0.002 0.000 0.185 119 N C -0.112 175.411 175.510 0.022 0.000 1.098 119 N CA 0.330 53.388 53.050 0.013 0.000 0.872 119 N CB 0.417 38.910 38.487 0.010 0.000 0.970 119 N HN 0.288 nan 8.380 nan 0.000 0.467 120 Q N 0.954 120.769 119.800 0.025 0.000 2.313 120 Q HA 0.179 4.520 4.340 0.002 0.000 0.266 120 Q C -0.401 175.628 176.000 0.049 0.000 0.989 120 Q CA 0.626 56.451 55.803 0.036 0.000 0.890 120 Q CB 0.858 29.617 28.738 0.034 0.000 1.200 120 Q HN -0.063 nan 8.270 nan 0.000 0.396 121 K N 3.831 124.275 120.400 0.073 0.000 2.358 121 K HA 0.386 4.707 4.320 0.002 0.000 0.260 121 K C -2.587 174.092 176.600 0.131 0.000 0.956 121 K CA -2.019 54.333 56.287 0.109 0.000 0.834 121 K CB 1.580 34.177 32.500 0.161 0.000 1.102 121 K HN 0.282 nan 8.250 nan 0.000 0.431 122 P HA 0.072 nan 4.420 nan 0.000 0.271 122 P C -0.632 176.763 177.300 0.159 0.000 1.216 122 P CA -0.098 63.076 63.100 0.125 0.000 0.771 122 P CB 0.419 32.178 31.700 0.098 0.000 0.864 123 I N -0.228 120.431 120.570 0.148 0.000 3.002 123 I HA 0.635 4.806 4.170 0.002 0.000 0.310 123 I C -0.906 175.316 176.117 0.175 0.000 1.087 123 I CA -1.394 59.981 61.300 0.126 0.000 1.017 123 I CB 2.237 40.266 38.000 0.047 0.000 1.226 123 I HN 0.080 nan 8.210 nan 0.000 0.443 124 I N 3.440 124.103 120.570 0.155 0.000 2.436 124 I HA 0.415 4.586 4.170 0.002 0.000 0.289 124 I C -0.559 175.666 176.117 0.180 0.000 1.010 124 I CA -0.976 60.424 61.300 0.167 0.000 1.098 124 I CB 2.048 40.110 38.000 0.103 0.000 1.266 124 I HN 0.330 nan 8.210 nan 0.000 0.434 125 V N 7.169 127.222 119.914 0.232 0.000 2.539 125 V HA 0.413 4.534 4.120 0.002 0.000 0.292 125 V C -0.203 175.918 176.094 0.045 0.000 1.045 125 V CA -0.515 61.860 62.300 0.125 0.000 0.945 125 V CB 1.797 33.759 31.823 0.231 0.000 0.993 125 V HN 0.393 nan 8.190 nan 0.000 0.464 126 I N 2.825 123.344 120.570 -0.086 0.000 2.410 126 I HA 0.369 4.540 4.170 0.002 0.000 0.286 126 I C 0.435 176.547 176.117 -0.009 0.000 1.009 126 I CA 0.466 61.743 61.300 -0.039 0.000 1.111 126 I CB 1.817 39.770 38.000 -0.079 0.000 1.262 126 I HN 0.573 nan 8.210 nan 0.000 0.443 127 S N 7.149 122.867 115.700 0.031 0.000 2.614 127 S HA 0.232 4.703 4.470 0.002 0.000 0.265 127 S C -1.588 172.914 174.600 -0.162 0.000 1.303 127 S CA -0.709 57.450 58.200 -0.068 0.000 1.000 127 S CB 0.599 63.787 63.200 -0.020 0.000 0.935 127 S HN 0.444 nan 8.310 nan 0.000 0.551 128 P HA -0.091 nan 4.420 nan 0.000 0.220 128 P C 0.544 177.774 177.300 -0.116 0.000 1.148 128 P CA 0.946 63.930 63.100 -0.194 0.000 0.803 128 P CB -0.073 31.481 31.700 -0.244 0.000 0.782 129 D N -2.456 117.881 120.400 -0.105 0.000 2.347 129 D HA 0.082 4.723 4.640 0.002 0.000 0.213 129 D C 1.498 177.772 176.300 -0.043 0.000 0.985 129 D CA 0.933 54.895 54.000 -0.063 0.000 0.879 129 D CB -0.671 40.098 40.800 -0.052 0.000 0.919 129 D HN 0.193 nan 8.370 nan 0.000 0.526 130 G N -0.114 108.659 108.800 -0.044 0.000 2.238 130 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 130 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 130 G C 0.187 175.080 174.900 -0.012 0.000 0.996 130 G CA -0.092 44.992 45.100 -0.027 0.000 0.632 130 G HN 0.359 nan 8.290 nan 0.000 0.503 131 I N 2.637 123.205 120.570 -0.003 0.000 2.588 131 I HA 0.357 4.528 4.170 0.002 0.000 0.283 131 I C 0.541 176.678 176.117 0.033 0.000 1.119 131 I CA 0.076 61.384 61.300 0.013 0.000 1.419 131 I CB 0.703 38.715 38.000 0.020 0.000 1.394 131 I HN 0.302 nan 8.210 nan 0.000 0.562 132 E N 6.693 126.912 120.200 0.031 0.000 2.256 132 E HA 0.601 4.952 4.350 0.002 0.000 0.267 132 E C -1.093 175.532 176.600 0.042 0.000 0.892 132 E CA -1.180 55.249 56.400 0.049 0.000 0.775 132 E CB 2.889 32.609 29.700 0.034 0.000 1.207 132 E HN 0.396 nan 8.360 nan 0.000 0.420 133 K N 1.310 121.753 120.400 0.070 0.000 2.498 133 K HA 0.193 4.514 4.320 0.002 0.000 0.254 133 K C -1.398 175.199 176.600 -0.006 0.000 0.933 133 K CA -0.564 55.705 56.287 -0.031 0.000 0.806 133 K CB 2.507 34.930 32.500 -0.128 0.000 1.301 133 K HN 0.606 nan 8.250 nan 0.000 0.432 134 E N 3.333 123.474 120.200 -0.099 0.000 2.174 134 E HA 0.205 4.556 4.350 0.002 0.000 0.282 134 E C -1.440 175.089 176.600 -0.120 0.000 0.992 134 E CA -0.510 55.886 56.400 -0.006 0.000 0.803 134 E CB 0.638 30.338 29.700 -0.002 0.000 1.090 134 E HN 0.399 nan 8.360 nan 0.000 0.396 135 Y N 3.502 123.823 120.300 0.035 0.000 2.549 135 Y HA 0.291 4.842 4.550 0.002 0.000 0.339 135 Y C -1.710 174.206 175.900 0.025 0.000 1.053 135 Y CA -2.281 55.834 58.100 0.025 0.000 1.105 135 Y CB 1.508 39.979 38.460 0.019 0.000 1.258 135 Y HN 0.536 nan 8.280 nan 0.000 0.478 136 P HA -0.084 nan 4.420 nan 0.000 0.216 136 P C -0.484 176.875 177.300 0.098 0.000 1.153 136 P CA 1.460 64.623 63.100 0.105 0.000 0.848 136 P CB 0.345 32.092 31.700 0.078 0.000 0.787 137 S N -4.791 110.968 115.700 0.098 0.000 2.607 137 S HA 0.346 4.817 4.470 0.002 0.000 0.273 137 S C 0.817 175.418 174.600 0.003 0.000 1.148 137 S CA -0.559 57.672 58.200 0.052 0.000 0.833 137 S CB 0.936 64.154 63.200 0.030 0.000 1.130 137 S HN -0.215 nan 8.310 nan 0.000 0.470 138 T N 1.331 115.862 114.554 -0.039 0.000 2.746 138 T HA -0.100 4.251 4.350 0.002 0.000 0.267 138 T C 1.696 176.310 174.700 -0.145 0.000 1.039 138 T CA 1.877 63.898 62.100 -0.133 0.000 1.142 138 T CB -0.482 68.296 68.868 -0.150 0.000 0.866 138 T HN 0.729 nan 8.240 nan 0.000 0.444 139 K N 0.313 120.662 120.400 -0.085 0.000 2.001 139 K HA -0.171 4.150 4.320 0.002 0.000 0.214 139 K C 2.674 179.228 176.600 -0.076 0.000 1.050 139 K CA 1.746 57.987 56.287 -0.076 0.000 0.934 139 K CB -0.765 31.711 32.500 -0.040 0.000 0.718 139 K HN 0.343 nan 8.250 nan 0.000 0.443 140 C N 0.592 119.871 119.300 -0.035 0.000 2.385 140 C HA -0.183 4.278 4.460 0.002 0.000 0.275 140 C C 2.828 177.778 174.990 -0.067 0.000 1.207 140 C CA 1.448 60.467 59.018 0.001 0.000 1.760 140 C CB -1.209 26.580 27.740 0.082 0.000 2.051 140 C HN 0.659 nan 8.230 nan 0.000 0.467 141 A N -0.742 121.944 122.820 -0.223 0.000 1.851 141 A HA -0.219 4.102 4.320 0.002 0.000 0.216 141 A C 2.325 179.666 177.584 -0.405 0.000 1.195 141 A CA 2.235 53.885 52.037 -0.644 0.000 0.622 141 A CB -1.570 16.929 19.000 -0.836 0.000 0.831 141 A HN 0.745 nan 8.150 nan 0.000 0.444 142 C N -0.706 118.414 119.300 -0.300 0.000 2.385 142 C HA -0.185 4.276 4.460 0.002 0.000 0.275 142 C C 2.700 177.604 174.990 -0.145 0.000 1.199 142 C CA 1.532 60.420 59.018 -0.215 0.000 1.782 142 C CB -1.402 26.236 27.740 -0.170 0.000 2.068 142 C HN 0.794 nan 8.230 nan 0.000 0.471 143 E N 0.410 120.543 120.200 -0.112 0.000 2.047 143 E HA -0.169 4.182 4.350 0.002 0.000 0.191 143 E C 2.163 178.735 176.600 -0.046 0.000 0.987 143 E CA 0.987 57.350 56.400 -0.061 0.000 0.799 143 E CB -0.053 29.626 29.700 -0.034 0.000 0.752 143 E HN 0.594 nan 8.360 nan 0.000 0.449 144 E N 0.316 120.489 120.200 -0.046 0.000 2.106 144 E HA -0.146 4.205 4.350 0.002 0.000 0.192 144 E C 2.004 178.594 176.600 -0.017 0.000 0.984 144 E CA 0.878 57.283 56.400 0.009 0.000 0.806 144 E CB -0.002 29.767 29.700 0.116 0.000 0.750 144 E HN 0.402 nan 8.360 nan 0.000 0.458 145 L N -0.210 120.948 121.223 -0.109 0.000 2.667 145 L HA 0.310 4.651 4.340 0.002 0.000 0.232 145 L C 0.842 177.648 176.870 -0.106 0.000 1.138 145 L CA 0.021 54.786 54.840 -0.125 0.000 0.921 145 L CB 0.046 41.917 42.059 -0.313 0.000 1.180 145 L HN 0.038 nan 8.230 nan 0.000 0.487 146 G N 1.709 110.463 108.800 -0.076 0.000 2.367 146 G HA2 -0.250 3.711 3.960 0.002 0.000 0.295 146 G HA3 -0.250 3.711 3.960 0.002 0.000 0.295 146 G C -0.378 174.494 174.900 -0.047 0.000 1.019 146 G CA 0.182 45.256 45.100 -0.043 0.000 1.224 146 G HN 0.260 nan 8.290 nan 0.000 0.510 147 L N -0.670 120.514 121.223 -0.064 0.000 2.279 147 L HA 0.756 5.097 4.340 0.002 0.000 0.262 147 L C 0.521 177.415 176.870 0.040 0.000 1.019 147 L CA -1.130 53.720 54.840 0.016 0.000 0.823 147 L CB 2.202 44.210 42.059 -0.085 0.000 1.358 147 L HN 0.130 nan 8.230 nan 0.000 0.432 148 T N 0.107 114.743 114.554 0.137 0.000 2.795 148 T HA 0.311 4.662 4.350 0.002 0.000 0.282 148 T C 1.019 175.625 174.700 -0.155 0.000 0.980 148 T CA -0.493 61.582 62.100 -0.041 0.000 1.012 148 T CB 1.466 70.291 68.868 -0.072 0.000 0.936 148 T HN 0.494 nan 8.240 nan 0.000 0.457 149 R N 2.394 122.810 120.500 -0.140 0.000 2.080 149 R HA -0.102 4.239 4.340 0.002 0.000 0.236 149 R C 2.607 178.803 176.300 -0.174 0.000 1.137 149 R CA 1.580 57.582 56.100 -0.163 0.000 0.943 149 R CB -0.792 29.440 30.300 -0.113 0.000 0.846 149 R HN 0.772 nan 8.270 nan 0.000 0.431 150 G N 1.756 110.471 108.800 -0.141 0.000 2.513 150 G HA2 -0.335 3.626 3.960 0.002 0.000 0.219 150 G HA3 -0.335 3.626 3.960 0.002 0.000 0.219 150 G C 1.346 176.143 174.900 -0.172 0.000 1.160 150 G CA 1.126 46.152 45.100 -0.124 0.000 0.767 150 G HN 0.163 nan 8.290 nan 0.000 0.571 151 K N 0.123 120.351 120.400 -0.286 0.000 1.991 151 K HA -0.010 4.311 4.320 0.002 0.000 0.212 151 K C 2.701 179.100 176.600 -0.335 0.000 1.049 151 K CA 0.943 56.981 56.287 -0.413 0.000 0.932 151 K CB -1.126 30.753 32.500 -1.035 0.000 0.717 151 K HN 0.172 nan 8.250 nan 0.000 0.441 152 V N 0.992 120.650 119.914 -0.426 0.000 2.317 152 V HA -0.341 3.780 4.120 0.002 0.000 0.251 152 V C 2.063 177.916 176.094 -0.401 0.000 1.065 152 V CA 2.439 64.362 62.300 -0.627 0.000 1.049 152 V CB -0.865 30.469 31.823 -0.814 0.000 0.651 152 V HN 0.430 nan 8.190 nan 0.000 0.450 153 T N -0.637 113.768 114.554 -0.249 0.000 2.777 153 T HA -0.174 4.177 4.350 0.002 0.000 0.266 153 T C 1.651 176.315 174.700 -0.060 0.000 1.040 153 T CA 1.587 63.608 62.100 -0.132 0.000 1.141 153 T CB -0.393 68.435 68.868 -0.066 0.000 0.868 153 T HN 0.520 nan 8.240 nan 0.000 0.444 154 D N 0.929 121.312 120.400 -0.028 0.000 2.123 154 D HA -0.075 4.566 4.640 0.002 0.000 0.196 154 D C 2.240 178.561 176.300 0.036 0.000 0.992 154 D CA 0.761 54.801 54.000 0.066 0.000 0.833 154 D CB -0.537 40.306 40.800 0.073 0.000 0.954 154 D HN 0.233 nan 8.370 nan 0.000 0.455 155 V N 1.034 120.975 119.914 0.045 0.000 2.358 155 V HA -0.194 3.927 4.120 0.002 0.000 0.246 155 V C 2.674 178.790 176.094 0.036 0.000 1.047 155 V CA 1.012 63.383 62.300 0.118 0.000 1.035 155 V CB -0.506 31.522 31.823 0.341 0.000 0.658 155 V HN 0.173 nan 8.190 nan 0.000 0.452 156 L N -0.361 120.826 121.223 -0.060 0.000 2.079 156 L HA -0.153 4.188 4.340 0.002 0.000 0.210 156 L C 2.485 179.331 176.870 -0.040 0.000 1.081 156 L CA 1.343 56.057 54.840 -0.210 0.000 0.752 156 L CB -0.477 41.262 42.059 -0.533 0.000 0.896 156 L HN 0.248 nan 8.230 nan 0.000 0.433 157 K N -0.211 120.138 120.400 -0.084 0.000 2.400 157 K HA 0.143 4.464 4.320 0.002 0.000 0.194 157 K C 1.291 177.655 176.600 -0.394 0.000 1.033 157 K CA 0.877 57.025 56.287 -0.231 0.000 1.021 157 K CB 0.247 32.464 32.500 -0.472 0.000 0.808 157 K HN 0.372 nan 8.250 nan 0.000 0.505 158 G N 1.652 110.312 108.800 -0.233 0.000 2.131 158 G HA2 -0.226 3.735 3.960 0.002 0.000 0.223 158 G HA3 -0.226 3.735 3.960 0.002 0.000 0.223 158 G C 0.438 175.314 174.900 -0.039 0.000 0.990 158 G CA 0.210 45.243 45.100 -0.112 0.000 0.671 158 G HN 0.333 nan 8.290 nan 0.000 0.521 159 H N -0.337 118.763 119.070 0.050 0.000 2.544 159 H HA 0.244 4.801 4.556 0.001 0.000 0.269 159 H C 1.422 176.777 175.328 0.044 0.000 0.970 159 H CA 0.938 57.009 56.048 0.038 0.000 1.219 159 H CB 0.465 30.244 29.762 0.028 0.000 1.421 159 H HN 0.335 nan 8.280 nan 0.000 0.555 160 R N 0.537 121.134 120.500 0.161 0.000 2.651 160 R HA 0.213 4.554 4.340 0.002 0.000 0.278 160 R C 1.081 177.463 176.300 0.136 0.000 1.010 160 R CA -0.382 55.806 56.100 0.147 0.000 0.896 160 R CB 1.671 32.067 30.300 0.159 0.000 1.211 160 R HN 0.172 nan 8.270 nan 0.000 0.456 161 I N -1.456 119.180 120.570 0.110 0.000 3.030 161 I HA 0.118 4.289 4.170 0.002 0.000 0.270 161 I C 0.491 176.682 176.117 0.122 0.000 1.211 161 I CA 0.596 61.919 61.300 0.038 0.000 1.479 161 I CB -0.037 37.900 38.000 -0.104 0.000 1.105 161 I HN 0.667 nan 8.210 nan 0.000 0.447 162 H N -0.942 118.202 119.070 0.124 0.000 2.917 162 H HA 0.568 5.123 4.556 -0.000 0.000 0.299 162 H C -1.608 173.887 175.328 0.278 0.000 1.418 162 H CA -1.085 55.063 56.048 0.166 0.000 1.138 162 H CB 1.093 30.901 29.762 0.078 0.000 1.830 162 H HN 0.175 nan 8.280 nan 0.000 0.514 163 H N 0.537 119.728 119.070 0.202 0.000 3.042 163 H HA 0.247 4.803 4.556 0.001 0.000 0.345 163 H C -0.890 174.528 175.328 0.151 0.000 1.052 163 H CA -0.677 55.445 56.048 0.123 0.000 1.311 163 H CB 1.223 31.132 29.762 0.246 0.000 1.810 163 H HN 0.845 nan 8.280 nan 0.000 0.505 164 K N 3.879 124.109 120.400 -0.284 0.000 3.012 164 K HA -0.247 4.074 4.320 0.002 0.000 0.259 164 K C 0.974 177.506 176.600 -0.114 0.000 0.989 164 K CA 1.145 57.294 56.287 -0.229 0.000 0.728 164 K CB -1.518 30.778 32.500 -0.340 0.000 1.260 164 K HN 1.216 nan 8.250 nan 0.000 0.480 165 G N -1.697 106.983 108.800 -0.199 0.000 2.284 165 G HA2 -0.374 3.587 3.960 0.002 0.000 0.247 165 G HA3 -0.374 3.587 3.960 0.002 0.000 0.247 165 G C 0.116 174.883 174.900 -0.222 0.000 1.012 165 G CA 0.670 45.632 45.100 -0.230 0.000 0.618 165 G HN 0.311 nan 8.290 nan 0.000 0.521 166 Y N 0.410 120.608 120.300 -0.170 0.000 2.408 166 Y HA 0.756 5.307 4.550 0.003 0.000 0.324 166 Y C 0.988 176.631 175.900 -0.428 0.000 1.302 166 Y CA 0.051 57.952 58.100 -0.331 0.000 1.384 166 Y CB 1.037 39.223 38.460 -0.457 0.000 1.367 166 Y HN 0.134 nan 8.280 nan 0.000 0.525 167 T N 0.330 114.529 114.554 -0.592 0.000 2.864 167 T HA 0.728 5.079 4.350 0.002 0.000 0.299 167 T C -1.909 172.189 174.700 -1.003 0.000 1.166 167 T CA -0.697 61.102 62.100 -0.502 0.000 1.007 167 T CB 0.509 69.297 68.868 -0.134 0.000 1.219 167 T HN 0.334 nan 8.240 nan 0.000 0.506 168 F N 1.606 121.568 119.950 0.020 0.000 2.599 168 F HA 0.823 5.350 4.527 0.001 0.000 0.311 168 F C 0.111 175.850 175.800 -0.102 0.000 1.076 168 F CA -1.144 56.826 58.000 -0.050 0.000 0.937 168 F CB 1.729 40.666 39.000 -0.105 0.000 1.282 168 F HN 0.162 nan 8.300 nan 0.000 0.460 169 R N 0.818 121.345 120.500 0.045 0.000 2.604 169 R HA 0.315 4.656 4.340 0.002 0.000 0.270 169 R C -1.707 174.581 176.300 -0.020 0.000 1.052 169 R CA -1.161 54.930 56.100 -0.015 0.000 0.902 169 R CB 1.476 31.803 30.300 0.045 0.000 1.233 169 R HN 0.649 nan 8.270 nan 0.000 0.455 170 Y N 0.978 121.323 120.300 0.074 0.000 2.457 170 Y HA 0.115 4.666 4.550 0.002 0.000 0.341 170 Y C 1.316 177.249 175.900 0.054 0.000 1.240 170 Y CA 0.185 58.322 58.100 0.060 0.000 1.437 170 Y CB 0.603 39.086 38.460 0.037 0.000 1.328 170 Y HN -0.001 nan 8.280 nan 0.000 0.588 171 K N 4.204 124.739 120.400 0.225 0.000 2.267 171 K HA 0.298 4.619 4.320 0.002 0.000 0.282 171 K C -1.063 175.607 176.600 0.117 0.000 1.078 171 K CA -0.014 56.356 56.287 0.138 0.000 0.903 171 K CB -0.295 32.271 32.500 0.109 0.000 1.111 171 K HN 0.668 nan 8.250 nan 0.000 0.475 172 L N 3.069 124.346 121.223 0.090 0.000 2.421 172 L HA 0.314 4.655 4.340 0.002 0.000 0.263 172 L C 0.819 177.711 176.870 0.038 0.000 1.122 172 L CA -0.696 54.177 54.840 0.054 0.000 0.804 172 L CB 0.345 42.431 42.059 0.043 0.000 1.150 172 L HN 0.830 nan 8.230 nan 0.000 0.457 173 N N 1.214 119.928 118.700 0.022 0.000 2.695 173 N HA -0.116 4.625 4.740 0.002 0.000 0.281 173 N C -0.695 174.828 175.510 0.020 0.000 1.648 173 N CA 1.004 54.064 53.050 0.017 0.000 1.250 173 N CB -0.360 38.137 38.487 0.017 0.000 0.876 173 N HN 1.073 nan 8.380 nan 0.000 0.473 174 G N 0.000 108.810 108.800 0.016 0.000 5.446 174 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 174 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 174 G CA 0.000 45.110 45.100 0.017 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925