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 2yvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPWERILLE EILSEPVRLV KERVRTHTGR ELTYVYRPGP VAASFVLPVT DATA SEQUENCE ERGTALLVRQ YRHPTGKFLL EVPAGKVDEG ETPEAAARRE LREEVGAEAE DATA SEQUENCE TLIPLPSFHP QPSFTAVVFH PFLALKARVV TPPTLEEGEL LESLELPLTE DATA SEQUENCE VYALLAKGEI QDASTALTLF YAEPHLKRLG LL 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 S N 2.387 118.070 115.700 -0.028 0.000 2.564 2 S HA 0.505 4.975 4.470 -0.000 0.000 0.278 2 S C -0.734 173.858 174.600 -0.013 0.000 1.333 2 S CA -0.543 57.625 58.200 -0.053 0.000 1.048 2 S CB 0.923 64.100 63.200 -0.039 0.000 0.900 2 S HN 0.465 nan 8.310 nan 0.000 0.505 3 P HA 0.129 nan 4.420 nan 0.000 0.231 3 P C -0.565 176.934 177.300 0.332 0.000 1.168 3 P CA 0.443 63.579 63.100 0.060 0.000 0.779 3 P CB 0.142 31.800 31.700 -0.069 0.000 0.844 4 W N 1.324 122.614 121.300 -0.016 0.000 2.606 4 W HA 0.477 5.137 4.660 -0.000 0.000 0.332 4 W C 0.243 176.751 176.519 -0.019 0.000 1.052 4 W CA -1.541 55.795 57.345 -0.015 0.000 1.223 4 W CB 1.002 30.436 29.460 -0.043 0.000 1.383 4 W HN -0.119 nan 8.180 nan 0.000 0.524 5 E N 2.952 123.265 120.200 0.189 0.000 2.191 5 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 5 E C -0.277 176.371 176.600 0.080 0.000 0.972 5 E CA -0.826 55.636 56.400 0.103 0.000 0.804 5 E CB 1.391 31.127 29.700 0.061 0.000 1.110 5 E HN 0.443 nan 8.360 nan 0.000 0.394 6 R N 4.819 125.364 120.500 0.076 0.000 2.389 6 R HA 0.153 4.493 4.340 -0.000 0.000 0.295 6 R C 0.410 176.735 176.300 0.041 0.000 1.075 6 R CA 0.059 56.200 56.100 0.068 0.000 1.005 6 R CB 0.487 30.830 30.300 0.071 0.000 0.987 6 R HN 0.731 nan 8.270 nan 0.000 0.452 7 I N 3.161 123.751 120.570 0.033 0.000 2.899 7 I HA 0.099 4.269 4.170 -0.000 0.000 0.257 7 I C -0.157 175.974 176.117 0.022 0.000 1.115 7 I CA 0.113 61.423 61.300 0.018 0.000 1.451 7 I CB 0.310 38.312 38.000 0.003 0.000 1.251 7 I HN 0.399 nan 8.210 nan 0.000 0.456 8 L N 0.357 121.598 121.223 0.030 0.000 2.505 8 L HA 0.501 4.841 4.340 -0.000 0.000 0.259 8 L C -1.487 175.407 176.870 0.041 0.000 0.952 8 L CA -0.395 54.462 54.840 0.029 0.000 0.840 8 L CB 2.216 44.287 42.059 0.019 0.000 1.358 8 L HN -0.102 nan 8.230 nan 0.000 0.409 9 L N 3.323 124.566 121.223 0.033 0.000 2.316 9 L HA 0.584 4.924 4.340 -0.000 0.000 0.280 9 L C -0.570 176.303 176.870 0.005 0.000 1.006 9 L CA 0.066 54.924 54.840 0.029 0.000 0.836 9 L CB 1.388 43.465 42.059 0.031 0.000 1.221 9 L HN 0.717 nan 8.230 nan 0.000 0.418 10 E N 3.771 123.969 120.200 -0.003 0.000 2.179 10 E HA 0.241 4.590 4.350 -0.000 0.000 0.275 10 E C -1.046 175.534 176.600 -0.033 0.000 0.945 10 E CA -0.649 55.744 56.400 -0.011 0.000 0.792 10 E CB 1.236 30.935 29.700 -0.001 0.000 1.125 10 E HN 0.676 nan 8.360 nan 0.000 0.397 11 E N 5.385 125.567 120.200 -0.030 0.000 2.194 11 E HA 0.073 4.423 4.350 -0.000 0.000 0.284 11 E C 0.475 177.060 176.600 -0.025 0.000 1.035 11 E CA -0.390 55.986 56.400 -0.039 0.000 0.836 11 E CB 0.607 30.289 29.700 -0.029 0.000 1.070 11 E HN 0.577 nan 8.360 nan 0.000 0.401 12 I N 4.218 124.772 120.570 -0.027 0.000 3.035 12 I HA 0.148 4.318 4.170 -0.000 0.000 0.271 12 I C 0.219 176.338 176.117 0.002 0.000 1.190 12 I CA 0.376 61.672 61.300 -0.007 0.000 1.472 12 I CB -0.435 37.566 38.000 0.002 0.000 1.116 12 I HN 0.510 nan 8.210 nan 0.000 0.443 13 L N -0.869 120.353 121.223 -0.002 0.000 2.612 13 L HA 0.261 4.600 4.340 -0.000 0.000 0.256 13 L C 0.601 177.472 176.870 0.002 0.000 0.949 13 L CA 0.079 54.924 54.840 0.008 0.000 0.867 13 L CB 1.918 43.991 42.059 0.024 0.000 1.417 13 L HN -0.004 nan 8.230 nan 0.000 0.414 14 S N -0.134 115.570 115.700 0.007 0.000 2.575 14 S HA 0.360 4.830 4.470 -0.000 0.000 0.230 14 S C -0.035 174.573 174.600 0.014 0.000 1.062 14 S CA 0.078 58.281 58.200 0.006 0.000 0.913 14 S CB 0.218 63.420 63.200 0.003 0.000 0.837 14 S HN 0.668 nan 8.310 nan 0.000 0.487 15 E N 1.292 121.503 120.200 0.018 0.000 2.366 15 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 15 E C -2.725 173.890 176.600 0.025 0.000 0.923 15 E CA -1.584 54.829 56.400 0.022 0.000 0.761 15 E CB 1.228 30.938 29.700 0.017 0.000 1.231 15 E HN 0.017 nan 8.360 nan 0.000 0.443 16 P HA 0.003 nan 4.420 nan 0.000 0.226 16 P C 0.503 177.828 177.300 0.042 0.000 1.153 16 P CA 0.415 63.534 63.100 0.032 0.000 0.777 16 P CB 0.472 32.192 31.700 0.033 0.000 0.794 17 V N -0.260 119.683 119.914 0.048 0.000 2.841 17 V HA 0.413 4.533 4.120 -0.000 0.000 0.310 17 V C -0.607 175.512 176.094 0.043 0.000 1.090 17 V CA -1.430 60.905 62.300 0.058 0.000 0.930 17 V CB 2.747 34.622 31.823 0.087 0.000 1.014 17 V HN -0.120 nan 8.190 nan 0.000 0.425 18 R N 5.307 125.825 120.500 0.030 0.000 2.340 18 R HA 0.632 4.972 4.340 -0.000 0.000 0.300 18 R C -1.580 174.707 176.300 -0.022 0.000 1.069 18 R CA -0.293 55.807 56.100 -0.000 0.000 0.984 18 R CB 0.612 30.904 30.300 -0.013 0.000 1.003 18 R HN 0.764 nan 8.270 nan 0.000 0.459 19 L N 5.216 126.415 121.223 -0.040 0.000 2.401 19 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 19 L C -0.679 176.111 176.870 -0.133 0.000 0.991 19 L CA -1.146 53.648 54.840 -0.076 0.000 0.818 19 L CB 2.168 44.239 42.059 0.021 0.000 1.321 19 L HN 0.476 nan 8.230 nan 0.000 0.413 20 V N -0.189 119.568 119.914 -0.262 0.000 3.001 20 V HA 0.641 4.761 4.120 -0.000 0.000 0.314 20 V C -0.878 175.103 176.094 -0.188 0.000 1.099 20 V CA -0.894 61.252 62.300 -0.255 0.000 0.989 20 V CB 2.059 33.648 31.823 -0.390 0.000 1.040 20 V HN 0.781 nan 8.190 nan 0.000 0.434 21 K N 1.973 122.330 120.400 -0.072 0.000 2.483 21 K HA 0.487 4.807 4.320 -0.000 0.000 0.256 21 K C -0.794 175.843 176.600 0.061 0.000 0.961 21 K CA -0.311 55.990 56.287 0.023 0.000 0.873 21 K CB 1.494 34.008 32.500 0.024 0.000 1.107 21 K HN 1.004 nan 8.250 nan 0.000 0.432 22 E N 3.682 123.983 120.200 0.170 0.000 2.151 22 E HA 0.222 4.571 4.350 -0.000 0.000 0.275 22 E C -1.126 175.567 176.600 0.156 0.000 0.936 22 E CA -0.993 55.519 56.400 0.187 0.000 0.777 22 E CB 1.097 30.998 29.700 0.335 0.000 1.108 22 E HN 0.317 nan 8.360 nan 0.000 0.401 23 R N 3.461 124.013 120.500 0.087 0.000 2.254 23 R HA 0.331 4.671 4.340 -0.000 0.000 0.318 23 R C -0.994 175.324 176.300 0.030 0.000 1.031 23 R CA -0.386 55.739 56.100 0.042 0.000 0.905 23 R CB 0.811 31.121 30.300 0.018 0.000 1.050 23 R HN 0.353 nan 8.270 nan 0.000 0.456 24 V N 1.086 120.987 119.914 -0.021 0.000 3.141 24 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 24 V C -0.845 175.156 176.094 -0.156 0.000 1.157 24 V CA -1.234 61.035 62.300 -0.051 0.000 1.041 24 V CB 2.088 33.896 31.823 -0.024 0.000 1.071 24 V HN 0.765 nan 8.190 nan 0.000 0.441 25 R N 1.483 121.902 120.500 -0.135 0.000 2.295 25 R HA 0.627 4.966 4.340 -0.000 0.000 0.324 25 R C 0.320 176.458 176.300 -0.270 0.000 0.968 25 R CA 0.284 56.280 56.100 -0.173 0.000 0.837 25 R CB 1.416 31.667 30.300 -0.081 0.000 1.133 25 R HN 1.179 nan 8.270 nan 0.000 0.450 26 T N 0.292 114.565 114.554 -0.468 0.000 2.793 26 T HA 0.061 4.411 4.350 -0.000 0.000 0.299 26 T C 1.352 175.936 174.700 -0.194 0.000 1.038 26 T CA 0.044 61.743 62.100 -0.668 0.000 0.948 26 T CB 0.430 68.745 68.868 -0.923 0.000 1.231 26 T HN 0.833 nan 8.240 nan 0.000 0.538 27 H N -1.437 117.705 119.070 0.120 0.000 2.543 27 H HA 0.079 4.635 4.556 -0.000 0.000 0.286 27 H C 1.805 177.169 175.328 0.061 0.000 1.037 27 H CA 1.264 57.405 56.048 0.156 0.000 1.250 27 H CB -0.824 29.072 29.762 0.224 0.000 1.373 27 H HN 0.716 nan 8.280 nan 0.000 0.580 28 T N -4.085 110.242 114.554 -0.379 0.000 3.086 28 T HA 0.323 4.673 4.350 -0.000 0.000 0.250 28 T C 1.853 176.472 174.700 -0.135 0.000 1.074 28 T CA 0.190 62.163 62.100 -0.211 0.000 0.988 28 T CB -0.035 68.670 68.868 -0.272 0.000 0.988 28 T HN 0.703 nan 8.240 nan 0.000 0.530 29 G N 1.432 110.149 108.800 -0.138 0.000 2.176 29 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 29 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 29 G C 0.219 175.048 174.900 -0.117 0.000 0.979 29 G CA 0.040 45.083 45.100 -0.095 0.000 0.641 29 G HN 0.689 nan 8.290 nan 0.000 0.530 30 R N 0.502 120.902 120.500 -0.166 0.000 2.549 30 R HA 0.592 4.931 4.340 -0.000 0.000 0.267 30 R C 0.185 176.371 176.300 -0.190 0.000 1.045 30 R CA -0.539 55.469 56.100 -0.154 0.000 1.115 30 R CB 0.747 30.955 30.300 -0.152 0.000 1.121 30 R HN 0.398 nan 8.270 nan 0.000 0.543 31 E N 1.215 121.326 120.200 -0.149 0.000 2.277 31 E HA 0.376 4.726 4.350 -0.000 0.000 0.274 31 E C -0.964 175.535 176.600 -0.169 0.000 1.022 31 E CA -0.533 55.775 56.400 -0.153 0.000 0.853 31 E CB 1.708 31.351 29.700 -0.094 0.000 1.086 31 E HN 0.226 nan 8.360 nan 0.000 0.397 32 L N 0.777 121.886 121.223 -0.190 0.000 2.466 32 L HA 0.433 4.773 4.340 -0.000 0.000 0.258 32 L C -1.213 175.612 176.870 -0.074 0.000 0.973 32 L CA -0.384 54.358 54.840 -0.163 0.000 0.826 32 L CB 2.542 44.420 42.059 -0.301 0.000 1.372 32 L HN 0.429 nan 8.230 nan 0.000 0.409 33 T N 2.751 117.296 114.554 -0.014 0.000 2.767 33 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 33 T C -1.465 173.301 174.700 0.111 0.000 0.973 33 T CA 0.062 62.192 62.100 0.049 0.000 0.996 33 T CB 0.585 69.469 68.868 0.026 0.000 0.927 33 T HN 0.407 nan 8.240 nan 0.000 0.456 34 Y N 3.031 123.391 120.300 0.101 0.000 2.331 34 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 34 Y C -0.711 175.353 175.900 0.274 0.000 0.960 34 Y CA -0.777 57.435 58.100 0.186 0.000 1.130 34 Y CB 1.105 39.700 38.460 0.224 0.000 1.164 34 Y HN 0.357 nan 8.280 nan 0.000 0.458 35 V N 7.637 127.636 119.914 0.142 0.000 2.398 35 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 35 V C -1.059 175.142 176.094 0.177 0.000 1.026 35 V CA -0.558 61.848 62.300 0.177 0.000 0.868 35 V CB 0.597 32.495 31.823 0.125 0.000 0.982 35 V HN 0.703 nan 8.190 nan 0.000 0.443 36 Y N 2.456 122.633 120.300 -0.205 0.000 2.689 36 Y HA 0.643 5.193 4.550 -0.000 0.000 0.333 36 Y C -0.829 174.773 175.900 -0.497 0.000 1.208 36 Y CA -1.642 56.085 58.100 -0.622 0.000 1.055 36 Y CB 1.262 39.590 38.460 -0.219 0.000 1.304 36 Y HN 0.427 nan 8.280 nan 0.000 0.455 37 R N 3.690 123.899 120.500 -0.485 0.000 2.198 37 R HA 0.433 4.773 4.340 -0.000 0.000 0.339 37 R C -2.899 173.373 176.300 -0.047 0.000 1.020 37 R CA -2.008 53.966 56.100 -0.210 0.000 0.864 37 R CB 0.978 31.248 30.300 -0.050 0.000 1.105 37 R HN 0.658 nan 8.270 nan 0.000 0.463 38 P HA 0.190 nan 4.420 nan 0.000 0.274 38 P C -0.209 177.132 177.300 0.069 0.000 1.246 38 P CA -0.238 62.878 63.100 0.028 0.000 0.795 38 P CB 1.118 32.752 31.700 -0.111 0.000 1.006 39 G N 0.798 109.658 108.800 0.100 0.000 2.613 39 G HA2 0.639 4.599 3.960 -0.000 0.000 0.303 39 G HA3 0.639 4.599 3.960 -0.000 0.000 0.303 39 G C -2.471 172.468 174.900 0.065 0.000 1.312 39 G CA -1.170 43.980 45.100 0.083 0.000 1.036 39 G HN 0.388 nan 8.290 nan 0.000 0.513 40 P HA 0.569 nan 4.420 nan 0.000 0.290 40 P C -1.054 176.298 177.300 0.087 0.000 1.276 40 P CA -0.585 62.562 63.100 0.078 0.000 0.808 40 P CB 1.824 33.566 31.700 0.071 0.000 0.966 41 V N 0.939 120.919 119.914 0.110 0.000 3.087 41 V HA 0.888 5.008 4.120 -0.000 0.000 0.306 41 V C -1.574 174.622 176.094 0.170 0.000 1.187 41 V CA -0.533 61.843 62.300 0.126 0.000 0.999 41 V CB 1.993 33.888 31.823 0.120 0.000 1.049 41 V HN 0.905 nan 8.190 nan 0.000 0.431 42 A N 3.545 126.485 122.820 0.199 0.000 2.599 42 A HA 1.088 5.408 4.320 -0.000 0.000 0.290 42 A C -0.852 176.898 177.584 0.276 0.000 1.101 42 A CA -0.183 52.020 52.037 0.276 0.000 0.674 42 A CB 1.650 20.858 19.000 0.346 0.000 1.277 42 A HN 2.449 nan 8.150 nan 0.000 0.419 43 A N -0.164 122.857 122.820 0.336 0.000 2.572 43 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 43 A C -0.524 177.181 177.584 0.202 0.000 1.072 43 A CA -0.255 51.875 52.037 0.155 0.000 0.691 43 A CB 1.397 20.380 19.000 -0.029 0.000 1.291 43 A HN 1.326 nan 8.150 nan 0.000 0.404 44 S N -0.044 115.701 115.700 0.075 0.000 2.537 44 S HA 0.842 5.312 4.470 -0.000 0.000 0.301 44 S C -1.339 173.254 174.600 -0.012 0.000 1.092 44 S CA -0.150 58.180 58.200 0.217 0.000 1.048 44 S CB 0.701 64.030 63.200 0.216 0.000 1.053 44 S HN 0.431 nan 8.310 nan 0.000 0.501 45 F N 1.174 121.178 119.950 0.090 0.000 2.540 45 F HA 0.659 5.186 4.527 -0.000 0.000 0.317 45 F C -0.182 175.733 175.800 0.192 0.000 1.104 45 F CA -0.798 57.241 58.000 0.064 0.000 0.913 45 F CB 1.875 40.898 39.000 0.039 0.000 1.170 45 F HN 0.298 nan 8.300 nan 0.000 0.450 46 V N 5.809 125.866 119.914 0.238 0.000 2.569 46 V HA 0.546 4.666 4.120 -0.000 0.000 0.301 46 V C -1.771 174.422 176.094 0.166 0.000 1.044 46 V CA -0.775 61.662 62.300 0.228 0.000 0.874 46 V CB 1.722 33.619 31.823 0.123 0.000 1.002 46 V HN 0.622 nan 8.190 nan 0.000 0.424 47 L N 10.376 131.709 121.223 0.182 0.000 2.283 47 L HA 0.707 5.047 4.340 -0.000 0.000 0.287 47 L C -2.498 174.437 176.870 0.108 0.000 1.073 47 L CA -1.385 53.537 54.840 0.138 0.000 0.822 47 L CB 1.160 43.311 42.059 0.153 0.000 1.186 47 L HN 0.477 nan 8.230 nan 0.000 0.436 48 P HA 0.301 nan 4.420 nan 0.000 0.297 48 P C -1.215 176.120 177.300 0.057 0.000 1.342 48 P CA -0.324 62.810 63.100 0.057 0.000 0.801 48 P CB 1.496 33.217 31.700 0.036 0.000 0.920 49 V N 3.645 123.594 119.914 0.059 0.000 2.513 49 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 49 V C 0.906 177.026 176.094 0.043 0.000 1.035 49 V CA -0.387 61.949 62.300 0.060 0.000 0.889 49 V CB 1.857 33.725 31.823 0.075 0.000 0.988 49 V HN 0.603 nan 8.190 nan 0.000 0.440 50 T N 0.524 115.101 114.554 0.038 0.000 2.824 50 T HA 0.322 4.672 4.350 -0.000 0.000 0.277 50 T C 0.768 175.485 174.700 0.028 0.000 0.975 50 T CA -0.473 61.644 62.100 0.029 0.000 0.966 50 T CB 1.060 69.942 68.868 0.024 0.000 1.054 50 T HN 0.666 nan 8.240 nan 0.000 0.533 51 E N -0.352 119.861 120.200 0.022 0.000 2.418 51 E HA -0.007 4.343 4.350 -0.000 0.000 0.197 51 E C 1.705 178.317 176.600 0.020 0.000 1.026 51 E CA 0.347 56.760 56.400 0.021 0.000 0.862 51 E CB 0.029 29.738 29.700 0.016 0.000 0.799 51 E HN 0.490 nan 8.360 nan 0.000 0.518 52 R N -0.324 120.189 120.500 0.021 0.000 2.356 52 R HA 0.104 4.444 4.340 -0.000 0.000 0.234 52 R C 0.823 177.138 176.300 0.025 0.000 0.929 52 R CA 0.411 56.524 56.100 0.020 0.000 1.084 52 R CB 0.583 30.894 30.300 0.018 0.000 1.105 52 R HN 0.132 nan 8.270 nan 0.000 0.515 53 G N 1.435 110.254 108.800 0.031 0.000 2.221 53 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.265 53 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.265 53 G C 0.158 175.086 174.900 0.047 0.000 1.041 53 G CA 0.701 45.824 45.100 0.039 0.000 0.807 53 G HN 0.434 nan 8.290 nan 0.000 0.502 54 T N -2.981 111.599 114.554 0.044 0.000 2.942 54 T HA 0.915 5.265 4.350 -0.000 0.000 0.289 54 T C -0.029 174.702 174.700 0.050 0.000 1.044 54 T CA 0.141 62.268 62.100 0.045 0.000 1.023 54 T CB 2.558 71.445 68.868 0.032 0.000 1.123 54 T HN 1.742 nan 8.240 nan 0.000 0.512 55 A N 1.554 124.403 122.820 0.048 0.000 2.350 55 A HA 0.750 5.070 4.320 -0.000 0.000 0.324 55 A C -0.497 177.107 177.584 0.033 0.000 1.118 55 A CA -1.057 51.008 52.037 0.047 0.000 0.783 55 A CB 0.888 19.918 19.000 0.050 0.000 1.236 55 A HN 0.901 nan 8.150 nan 0.000 0.457 56 L N 3.224 124.467 121.223 0.032 0.000 2.259 56 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 56 L C -0.593 176.293 176.870 0.025 0.000 1.051 56 L CA 0.008 54.862 54.840 0.024 0.000 0.824 56 L CB 0.263 42.334 42.059 0.020 0.000 1.206 56 L HN 0.604 nan 8.230 nan 0.000 0.429 57 L N 3.681 124.917 121.223 0.023 0.000 2.260 57 L HA 0.772 5.111 4.340 -0.000 0.000 0.265 57 L C -0.236 176.651 176.870 0.029 0.000 1.015 57 L CA -1.162 53.694 54.840 0.026 0.000 0.826 57 L CB 2.257 44.329 42.059 0.022 0.000 1.373 57 L HN 0.325 nan 8.230 nan 0.000 0.450 58 V N -0.934 119.003 119.914 0.038 0.000 2.914 58 V HA 0.717 4.837 4.120 -0.000 0.000 0.314 58 V C -0.865 175.273 176.094 0.074 0.000 1.084 58 V CA -0.893 61.437 62.300 0.049 0.000 0.963 58 V CB 1.857 33.704 31.823 0.042 0.000 1.025 58 V HN 0.744 nan 8.190 nan 0.000 0.432 59 R N 2.611 123.171 120.500 0.101 0.000 2.275 59 R HA 0.576 4.916 4.340 -0.000 0.000 0.326 59 R C -0.640 175.817 176.300 0.263 0.000 0.973 59 R CA -0.217 55.977 56.100 0.158 0.000 0.854 59 R CB 1.079 31.448 30.300 0.115 0.000 1.156 59 R HN 1.014 nan 8.270 nan 0.000 0.487 60 Q N 3.791 123.739 119.800 0.247 0.000 2.353 60 Q HA 0.244 4.583 4.340 -0.000 0.000 0.268 60 Q C -1.472 174.578 176.000 0.082 0.000 1.045 60 Q CA -1.082 54.845 55.803 0.206 0.000 0.811 60 Q CB 1.270 30.062 28.738 0.091 0.000 1.305 60 Q HN 0.666 nan 8.270 nan 0.000 0.447 61 Y N 3.798 123.937 120.300 -0.269 0.000 2.465 61 Y HA 0.193 4.743 4.550 -0.000 0.000 0.331 61 Y C -0.836 174.903 175.900 -0.267 0.000 1.102 61 Y CA 0.108 57.793 58.100 -0.692 0.000 1.358 61 Y CB 0.552 38.496 38.460 -0.861 0.000 1.213 61 Y HN 0.486 nan 8.280 nan 0.000 0.525 62 R N 6.209 126.237 120.500 -0.787 0.000 2.312 62 R HA 0.085 4.425 4.340 -0.000 0.000 0.310 62 R C 1.182 177.022 176.300 -0.768 0.000 1.064 62 R CA -0.314 55.464 56.100 -0.537 0.000 0.983 62 R CB -0.062 30.089 30.300 -0.249 0.000 1.139 62 R HN 0.974 nan 8.270 nan 0.000 0.536 63 H N 3.356 121.897 119.070 -0.882 0.000 2.357 63 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 63 H C -0.965 174.188 175.328 -0.291 0.000 1.108 63 H CA 1.947 57.616 56.048 -0.632 0.000 1.273 63 H CB 0.004 29.651 29.762 -0.191 0.000 1.367 63 H HN 0.242 nan 8.280 nan 0.000 0.498 64 P HA -0.111 nan 4.420 nan 0.000 0.219 64 P C 1.473 178.630 177.300 -0.238 0.000 1.146 64 P CA 2.266 65.216 63.100 -0.248 0.000 0.808 64 P CB -0.203 31.422 31.700 -0.125 0.000 0.779 65 T N -5.966 108.447 114.554 -0.236 0.000 3.065 65 T HA 0.277 4.627 4.350 -0.000 0.000 0.252 65 T C 1.633 176.241 174.700 -0.153 0.000 1.099 65 T CA 0.565 62.566 62.100 -0.165 0.000 1.063 65 T CB -0.795 67.999 68.868 -0.124 0.000 0.948 65 T HN 0.196 nan 8.240 nan 0.000 0.506 66 G N 1.549 110.208 108.800 -0.235 0.000 2.166 66 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 66 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 66 G C -0.083 174.857 174.900 0.067 0.000 0.986 66 G CA 0.640 45.705 45.100 -0.058 0.000 0.683 66 G HN 0.721 nan 8.290 nan 0.000 0.527 67 K N -1.053 119.305 120.400 -0.071 0.000 2.281 67 K HA 0.711 5.031 4.320 -0.000 0.000 0.242 67 K C -0.816 175.786 176.600 0.004 0.000 0.971 67 K CA -1.030 55.293 56.287 0.060 0.000 0.834 67 K CB 1.329 33.858 32.500 0.048 0.000 1.181 67 K HN -0.012 nan 8.250 nan 0.000 0.435 68 F N 1.937 121.974 119.950 0.146 0.000 2.405 68 F HA 0.339 4.866 4.527 -0.000 0.000 0.355 68 F C -0.083 175.758 175.800 0.068 0.000 1.121 68 F CA -0.578 57.505 58.000 0.138 0.000 1.112 68 F CB 0.639 39.720 39.000 0.134 0.000 1.126 68 F HN 0.063 nan 8.300 nan 0.000 0.481 69 L N 4.384 125.714 121.223 0.178 0.000 2.334 69 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 69 L C -0.779 176.161 176.870 0.116 0.000 1.013 69 L CA -1.315 53.596 54.840 0.117 0.000 0.816 69 L CB 1.789 43.887 42.059 0.065 0.000 1.278 69 L HN 0.383 nan 8.230 nan 0.000 0.431 70 L N 2.548 123.821 121.223 0.083 0.000 2.315 70 L HA 0.351 4.691 4.340 -0.000 0.000 0.283 70 L C -0.398 176.507 176.870 0.059 0.000 1.089 70 L CA 0.638 55.515 54.840 0.063 0.000 0.833 70 L CB 0.229 42.308 42.059 0.033 0.000 1.170 70 L HN 0.579 nan 8.230 nan 0.000 0.442 71 E N 3.020 123.260 120.200 0.068 0.000 2.416 71 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 71 E C -1.234 175.414 176.600 0.080 0.000 0.935 71 E CA -1.124 55.330 56.400 0.089 0.000 0.784 71 E CB 2.056 31.820 29.700 0.107 0.000 1.301 71 E HN 0.450 nan 8.360 nan 0.000 0.454 72 V N -1.506 118.481 119.914 0.122 0.000 2.785 72 V HA 0.449 4.569 4.120 -0.000 0.000 0.300 72 V C -2.490 173.629 176.094 0.041 0.000 1.062 72 V CA -2.235 60.126 62.300 0.102 0.000 1.029 72 V CB 0.338 32.261 31.823 0.168 0.000 1.024 72 V HN 0.475 nan 8.190 nan 0.000 0.477 73 P HA 0.483 nan 4.420 nan 0.000 0.266 73 P C -0.377 176.800 177.300 -0.204 0.000 1.195 73 P CA 0.592 63.645 63.100 -0.078 0.000 0.768 73 P CB 0.714 32.385 31.700 -0.048 0.000 0.838 74 A N 1.762 124.377 122.820 -0.342 0.000 2.601 74 A HA 0.848 5.168 4.320 -0.000 0.000 0.291 74 A C -0.809 176.485 177.584 -0.484 0.000 1.075 74 A CA -0.022 51.625 52.037 -0.651 0.000 0.671 74 A CB 1.482 19.483 19.000 -1.665 0.000 1.277 74 A HN 0.683 nan 8.150 nan 0.000 0.417 75 G N -0.063 108.459 108.800 -0.463 0.000 2.489 75 G HA2 0.507 4.466 3.960 -0.000 0.000 0.291 75 G HA3 0.507 4.466 3.960 -0.000 0.000 0.291 75 G C -1.168 173.630 174.900 -0.170 0.000 1.487 75 G CA -0.528 44.415 45.100 -0.262 0.000 0.795 75 G HN 0.812 nan 8.290 nan 0.000 0.513 76 K N 0.215 120.568 120.400 -0.078 0.000 2.436 76 K HA 0.347 4.667 4.320 -0.000 0.000 0.275 76 K C 0.168 176.771 176.600 0.005 0.000 0.999 76 K CA -0.315 55.972 56.287 0.001 0.000 0.980 76 K CB 0.619 33.136 32.500 0.028 0.000 0.919 76 K HN 0.208 nan 8.250 nan 0.000 0.484 77 V N 5.129 125.071 119.914 0.047 0.000 2.488 77 V HA 0.002 4.122 4.120 -0.000 0.000 0.277 77 V C 0.166 176.277 176.094 0.028 0.000 1.046 77 V CA -0.328 61.993 62.300 0.035 0.000 0.986 77 V CB 0.984 32.846 31.823 0.066 0.000 0.989 77 V HN 0.834 nan 8.190 nan 0.000 0.475 78 D N 3.097 123.501 120.400 0.007 0.000 2.377 78 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 78 D C 0.474 176.781 176.300 0.011 0.000 1.196 78 D CA -0.293 53.711 54.000 0.008 0.000 0.962 78 D CB 0.657 41.455 40.800 -0.004 0.000 1.127 78 D HN 0.540 nan 8.370 nan 0.000 0.471 79 E N 0.011 120.218 120.200 0.012 0.000 2.493 79 E HA 0.206 4.556 4.350 -0.000 0.000 0.255 79 E C 0.920 177.523 176.600 0.005 0.000 0.999 79 E CA 0.401 56.808 56.400 0.012 0.000 0.934 79 E CB 0.283 29.990 29.700 0.011 0.000 0.940 79 E HN 0.716 nan 8.360 nan 0.000 0.473 80 G N 3.498 112.301 108.800 0.005 0.000 2.155 80 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 80 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 80 G C 0.176 175.071 174.900 -0.009 0.000 0.983 80 G CA 0.692 45.791 45.100 -0.001 0.000 0.676 80 G HN 0.584 nan 8.290 nan 0.000 0.528 81 E N 1.009 121.202 120.200 -0.012 0.000 2.204 81 E HA 0.575 4.925 4.350 -0.000 0.000 0.276 81 E C 0.976 177.556 176.600 -0.033 0.000 0.974 81 E CA -0.036 56.350 56.400 -0.024 0.000 0.815 81 E CB 0.829 30.513 29.700 -0.026 0.000 1.119 81 E HN 0.340 nan 8.360 nan 0.000 0.393 82 T N 1.298 115.824 114.554 -0.047 0.000 2.868 82 T HA 0.212 4.561 4.350 -0.000 0.000 0.292 82 T C -1.926 172.726 174.700 -0.079 0.000 1.028 82 T CA -1.407 60.656 62.100 -0.061 0.000 1.059 82 T CB 1.190 70.022 68.868 -0.060 0.000 0.991 82 T HN 0.294 nan 8.240 nan 0.000 0.531 83 P HA -0.040 nan 4.420 nan 0.000 0.217 83 P C 1.428 178.652 177.300 -0.126 0.000 1.150 83 P CA 0.847 63.914 63.100 -0.054 0.000 0.832 83 P CB 0.101 31.694 31.700 -0.179 0.000 0.787 84 E N -0.209 119.856 120.200 -0.225 0.000 2.106 84 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 84 E C 1.868 178.240 176.600 -0.380 0.000 0.984 84 E CA 1.105 57.153 56.400 -0.585 0.000 0.806 84 E CB -0.437 29.038 29.700 -0.375 0.000 0.750 84 E HN 0.063 nan 8.360 nan 0.000 0.458 85 A N 1.115 123.810 122.820 -0.209 0.000 1.930 85 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 85 A C 2.376 179.875 177.584 -0.140 0.000 1.175 85 A CA 1.532 53.479 52.037 -0.150 0.000 0.627 85 A CB -0.647 18.295 19.000 -0.097 0.000 0.815 85 A HN 0.399 nan 8.150 nan 0.000 0.443 86 A N -0.104 122.641 122.820 -0.126 0.000 1.933 86 A HA 0.187 4.506 4.320 -0.000 0.000 0.218 86 A C 2.462 179.970 177.584 -0.127 0.000 1.175 86 A CA 1.942 53.920 52.037 -0.097 0.000 0.628 86 A CB -0.895 18.072 19.000 -0.055 0.000 0.814 86 A HN 0.967 nan 8.150 nan 0.000 0.444 87 A N 0.001 122.704 122.820 -0.195 0.000 1.858 87 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 87 A C 2.249 179.725 177.584 -0.180 0.000 1.190 87 A CA 1.524 53.434 52.037 -0.211 0.000 0.617 87 A CB -0.484 18.241 19.000 -0.459 0.000 0.827 87 A HN 0.536 nan 8.150 nan 0.000 0.443 88 R N -1.027 119.350 120.500 -0.204 0.000 2.096 88 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 88 R C 2.530 178.770 176.300 -0.100 0.000 1.127 88 R CA 1.505 57.520 56.100 -0.141 0.000 0.968 88 R CB -0.301 29.917 30.300 -0.137 0.000 0.861 88 R HN 0.608 nan 8.270 nan 0.000 0.440 89 R N 1.026 121.467 120.500 -0.098 0.000 2.066 89 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 89 R C 1.719 177.976 176.300 -0.071 0.000 1.131 89 R CA 1.339 57.395 56.100 -0.074 0.000 0.955 89 R CB 0.078 30.337 30.300 -0.068 0.000 0.851 89 R HN 0.113 nan 8.270 nan 0.000 0.432 90 E N 0.767 120.916 120.200 -0.085 0.000 2.204 90 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 90 E C 1.935 178.492 176.600 -0.073 0.000 0.989 90 E CA 0.661 57.008 56.400 -0.087 0.000 0.824 90 E CB -0.153 29.473 29.700 -0.123 0.000 0.756 90 E HN 0.268 nan 8.360 nan 0.000 0.477 91 L N 1.139 122.320 121.223 -0.070 0.000 2.056 91 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 91 L C 2.411 179.257 176.870 -0.040 0.000 1.078 91 L CA 1.717 56.527 54.840 -0.050 0.000 0.749 91 L CB -0.288 41.742 42.059 -0.050 0.000 0.901 91 L HN -0.095 nan 8.230 nan 0.000 0.433 92 R N -0.716 119.758 120.500 -0.044 0.000 2.090 92 R HA -0.106 4.234 4.340 -0.000 0.000 0.228 92 R C 2.180 178.463 176.300 -0.029 0.000 1.110 92 R CA 1.504 57.583 56.100 -0.034 0.000 0.973 92 R CB -0.062 30.216 30.300 -0.036 0.000 0.869 92 R HN 0.513 nan 8.270 nan 0.000 0.440 93 E N -0.102 120.077 120.200 -0.035 0.000 2.047 93 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 93 E C 1.770 178.356 176.600 -0.023 0.000 0.987 93 E CA 1.304 57.687 56.400 -0.029 0.000 0.799 93 E CB 0.109 29.788 29.700 -0.034 0.000 0.752 93 E HN 0.449 nan 8.360 nan 0.000 0.449 94 E N -0.019 120.164 120.200 -0.029 0.000 2.170 94 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 94 E C 1.582 178.176 176.600 -0.009 0.000 0.981 94 E CA 0.637 57.025 56.400 -0.020 0.000 0.830 94 E CB 0.614 30.295 29.700 -0.031 0.000 0.775 94 E HN 0.054 nan 8.360 nan 0.000 0.470 95 V N -0.598 119.309 119.914 -0.012 0.000 3.556 95 V HA 0.200 4.320 4.120 -0.000 0.000 0.287 95 V C 1.093 177.184 176.094 -0.006 0.000 1.422 95 V CA 0.520 62.817 62.300 -0.005 0.000 1.038 95 V CB 0.898 32.719 31.823 -0.003 0.000 0.850 95 V HN 0.390 nan 8.190 nan 0.000 0.437 96 G N 1.170 109.964 108.800 -0.011 0.000 2.176 96 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.252 96 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.252 96 G C 0.166 175.059 174.900 -0.011 0.000 1.024 96 G CA 0.539 45.632 45.100 -0.011 0.000 0.755 96 G HN 1.065 nan 8.290 nan 0.000 0.507 97 A N -0.941 121.871 122.820 -0.014 0.000 2.322 97 A HA 0.921 5.241 4.320 -0.000 0.000 0.327 97 A C 0.015 177.588 177.584 -0.019 0.000 1.134 97 A CA -0.435 51.594 52.037 -0.012 0.000 0.831 97 A CB 1.364 20.360 19.000 -0.007 0.000 1.288 97 A HN 0.394 nan 8.150 nan 0.000 0.472 98 E N -0.947 119.243 120.200 -0.017 0.000 2.336 98 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 98 E C -0.673 175.917 176.600 -0.017 0.000 0.906 98 E CA -0.786 55.601 56.400 -0.022 0.000 0.781 98 E CB 2.448 32.135 29.700 -0.021 0.000 1.261 98 E HN 0.954 nan 8.360 nan 0.000 0.436 99 A N 0.934 123.741 122.820 -0.022 0.000 2.583 99 A HA 0.434 4.754 4.320 -0.000 0.000 0.289 99 A C -0.171 177.403 177.584 -0.018 0.000 1.151 99 A CA -0.541 51.488 52.037 -0.014 0.000 0.695 99 A CB 1.736 20.730 19.000 -0.011 0.000 1.290 99 A HN 0.731 nan 8.150 nan 0.000 0.419 100 E N -0.209 119.985 120.200 -0.009 0.000 2.797 100 E HA 0.212 4.562 4.350 -0.000 0.000 0.315 100 E C -0.114 176.480 176.600 -0.010 0.000 0.666 100 E CA 0.408 56.803 56.400 -0.009 0.000 1.587 100 E CB 0.148 29.848 29.700 -0.001 0.000 1.775 100 E HN 0.647 nan 8.360 nan 0.000 0.522 101 T N 1.149 115.703 114.554 0.000 0.000 2.919 101 T HA 0.300 4.649 4.350 -0.000 0.000 0.302 101 T C -0.650 174.056 174.700 0.010 0.000 1.031 101 T CA -0.046 62.057 62.100 0.005 0.000 1.127 101 T CB 0.594 69.470 68.868 0.013 0.000 0.952 101 T HN 0.082 nan 8.240 nan 0.000 0.540 102 L N 3.827 125.060 121.223 0.016 0.000 2.342 102 L HA 0.502 4.841 4.340 -0.000 0.000 0.276 102 L C -0.449 176.500 176.870 0.131 0.000 0.997 102 L CA -0.149 54.726 54.840 0.058 0.000 0.838 102 L CB 1.200 43.233 42.059 -0.043 0.000 1.224 102 L HN 0.609 nan 8.230 nan 0.000 0.416 103 I N 6.845 127.480 120.570 0.107 0.000 2.325 103 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 103 I C -1.910 174.250 176.117 0.070 0.000 1.019 103 I CA -1.680 59.632 61.300 0.020 0.000 1.302 103 I CB 1.285 39.168 38.000 -0.194 0.000 1.401 103 I HN 0.391 nan 8.210 nan 0.000 0.485 104 P HA 0.269 nan 4.420 nan 0.000 0.279 104 P C -0.922 176.249 177.300 -0.215 0.000 1.239 104 P CA -0.138 62.847 63.100 -0.192 0.000 0.789 104 P CB 1.311 32.945 31.700 -0.111 0.000 0.933 105 L N 3.847 124.891 121.223 -0.298 0.000 2.304 105 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 105 L C -2.201 174.506 176.870 -0.271 0.000 1.010 105 L CA -2.913 51.812 54.840 -0.192 0.000 0.813 105 L CB 1.238 43.280 42.059 -0.029 0.000 1.315 105 L HN 0.139 nan 8.230 nan 0.000 0.445 106 P HA 0.052 nan 4.420 nan 0.000 0.264 106 P C -0.870 176.357 177.300 -0.122 0.000 1.193 106 P CA 0.194 63.066 63.100 -0.380 0.000 0.763 106 P CB 0.580 31.830 31.700 -0.750 0.000 0.810 107 S N 2.596 118.223 115.700 -0.122 0.000 2.603 107 S HA 0.673 5.143 4.470 -0.000 0.000 0.268 107 S C -0.088 174.476 174.600 -0.061 0.000 1.317 107 S CA -0.098 57.967 58.200 -0.224 0.000 1.012 107 S CB -0.112 62.892 63.200 -0.327 0.000 0.926 107 S HN 0.448 nan 8.310 nan 0.000 0.539 108 F N -1.290 118.534 119.950 -0.210 0.000 2.668 108 F HA 0.490 5.017 4.527 -0.000 0.000 0.309 108 F C -0.881 174.728 175.800 -0.319 0.000 1.117 108 F CA -1.186 56.697 58.000 -0.196 0.000 0.951 108 F CB 0.944 39.925 39.000 -0.031 0.000 1.323 108 F HN 0.403 nan 8.300 nan 0.000 0.451 109 H N 2.730 121.848 119.070 0.080 0.000 2.594 109 H HA 0.263 4.819 4.556 -0.000 0.000 0.304 109 H C -1.795 173.500 175.328 -0.055 0.000 1.068 109 H CA -1.614 54.379 56.048 -0.092 0.000 1.308 109 H CB 1.921 31.641 29.762 -0.071 0.000 1.409 109 H HN 0.489 nan 8.280 nan 0.000 0.460 110 P HA -0.111 nan 4.420 nan 0.000 0.219 110 P C 0.277 177.560 177.300 -0.028 0.000 1.150 110 P CA 0.971 64.001 63.100 -0.117 0.000 0.814 110 P CB 1.138 32.572 31.700 -0.444 0.000 0.787 111 Q N -0.394 119.397 119.800 -0.016 0.000 3.891 111 Q HA 0.177 4.517 4.340 -0.000 0.000 0.190 111 Q C -2.143 173.886 176.000 0.048 0.000 0.886 111 Q CA -1.308 54.521 55.803 0.042 0.000 0.747 111 Q CB 1.359 30.148 28.738 0.085 0.000 1.476 111 Q HN -0.020 nan 8.270 nan 0.000 0.452 112 P HA -0.194 nan 4.420 nan 0.000 0.223 112 P C 1.042 178.309 177.300 -0.055 0.000 1.144 112 P CA 1.436 64.462 63.100 -0.123 0.000 0.783 112 P CB 0.304 31.876 31.700 -0.214 0.000 0.771 113 S N -2.025 113.708 115.700 0.055 0.000 2.453 113 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 113 S C 1.671 176.449 174.600 0.295 0.000 1.005 113 S CA 0.438 58.734 58.200 0.161 0.000 0.949 113 S CB -1.100 62.199 63.200 0.166 0.000 0.774 113 S HN 0.118 nan 8.310 nan 0.000 0.510 114 F N 1.340 121.355 119.950 0.109 0.000 2.711 114 F HA 0.405 4.932 4.527 -0.000 0.000 0.296 114 F C 0.576 176.488 175.800 0.186 0.000 1.096 114 F CA 0.476 58.571 58.000 0.159 0.000 1.280 114 F CB 0.969 40.024 39.000 0.093 0.000 1.060 114 F HN 0.250 nan 8.300 nan 0.000 0.608 115 T N -0.580 114.032 114.554 0.097 0.000 2.912 115 T HA 0.586 4.936 4.350 -0.000 0.000 0.299 115 T C 0.581 175.290 174.700 0.015 0.000 1.052 115 T CA -0.053 62.074 62.100 0.045 0.000 0.996 115 T CB 1.715 70.681 68.868 0.164 0.000 1.070 115 T HN 0.104 nan 8.240 nan 0.000 0.465 116 A N 3.553 126.397 122.820 0.041 0.000 2.167 116 A HA 0.307 4.627 4.320 -0.000 0.000 0.214 116 A C 1.251 178.903 177.584 0.114 0.000 1.151 116 A CA 0.181 52.234 52.037 0.026 0.000 0.735 116 A CB -0.475 18.566 19.000 0.069 0.000 0.802 116 A HN 0.786 nan 8.150 nan 0.000 0.467 117 V N 0.946 120.925 119.914 0.109 0.000 2.814 117 V HA 0.123 4.243 4.120 -0.000 0.000 0.307 117 V C -0.117 176.023 176.094 0.076 0.000 1.089 117 V CA 0.580 62.950 62.300 0.118 0.000 1.212 117 V CB 1.029 32.935 31.823 0.140 0.000 0.912 117 V HN 0.190 nan 8.190 nan 0.000 0.497 118 V N 7.646 127.578 119.914 0.030 0.000 2.459 118 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 118 V C -0.399 175.612 176.094 -0.138 0.000 1.029 118 V CA -0.691 61.459 62.300 -0.250 0.000 0.874 118 V CB 1.574 33.189 31.823 -0.346 0.000 0.985 118 V HN 0.671 nan 8.190 nan 0.000 0.438 119 F N 2.897 122.476 119.950 -0.619 0.000 2.420 119 F HA 0.536 5.063 4.527 -0.000 0.000 0.342 119 F C 0.317 175.591 175.800 -0.878 0.000 1.113 119 F CA -1.273 56.350 58.000 -0.628 0.000 1.059 119 F CB 1.120 39.565 39.000 -0.925 0.000 1.128 119 F HN 0.527 nan 8.300 nan 0.000 0.475 120 H N 3.548 122.578 119.070 -0.067 0.000 2.638 120 H HA 0.323 4.878 4.556 -0.000 0.000 0.303 120 H C -2.402 172.844 175.328 -0.136 0.000 1.034 120 H CA -1.709 54.243 56.048 -0.160 0.000 1.225 120 H CB 1.117 30.873 29.762 -0.009 0.000 1.394 120 H HN 0.248 nan 8.280 nan 0.000 0.477 121 P HA 0.262 nan 4.420 nan 0.000 0.286 121 P C -0.998 176.099 177.300 -0.338 0.000 1.261 121 P CA -0.415 62.699 63.100 0.022 0.000 0.821 121 P CB 1.479 33.322 31.700 0.238 0.000 1.013 122 F N 0.729 120.771 119.950 0.153 0.000 2.601 122 F HA 0.413 4.940 4.527 -0.000 0.000 0.309 122 F C -0.309 175.538 175.800 0.079 0.000 1.089 122 F CA -1.059 56.991 58.000 0.083 0.000 0.940 122 F CB 1.875 40.906 39.000 0.053 0.000 1.273 122 F HN 0.060 nan 8.300 nan 0.000 0.450 123 L N 2.894 124.245 121.223 0.213 0.000 2.298 123 L HA 0.880 5.220 4.340 -0.000 0.000 0.284 123 L C -0.753 176.187 176.870 0.117 0.000 1.013 123 L CA -0.573 54.349 54.840 0.136 0.000 0.824 123 L CB 0.761 42.853 42.059 0.054 0.000 1.221 123 L HN 0.637 nan 8.230 nan 0.000 0.418 124 A N 6.553 129.435 122.820 0.103 0.000 2.276 124 A HA 0.719 5.039 4.320 -0.000 0.000 0.316 124 A C -0.760 176.852 177.584 0.047 0.000 1.229 124 A CA -0.578 51.495 52.037 0.060 0.000 0.851 124 A CB 0.336 19.360 19.000 0.039 0.000 1.165 124 A HN 0.774 nan 8.150 nan 0.000 0.513 125 L N 1.900 123.142 121.223 0.033 0.000 2.344 125 L HA 0.456 4.796 4.340 -0.000 0.000 0.272 125 L C 0.395 177.278 176.870 0.021 0.000 1.035 125 L CA -0.959 53.899 54.840 0.031 0.000 0.807 125 L CB 1.138 43.214 42.059 0.028 0.000 1.237 125 L HN 0.908 nan 8.230 nan 0.000 0.442 126 K N 0.115 120.528 120.400 0.022 0.000 3.096 126 K HA -0.186 4.134 4.320 -0.000 0.000 0.266 126 K C -0.105 176.502 176.600 0.012 0.000 1.043 126 K CA 0.424 56.720 56.287 0.016 0.000 0.758 126 K CB -1.384 31.122 32.500 0.011 0.000 1.260 126 K HN 0.734 nan 8.250 nan 0.000 0.481 127 A N 1.858 124.687 122.820 0.016 0.000 2.425 127 A HA 0.427 4.747 4.320 -0.000 0.000 0.249 127 A C 0.565 178.155 177.584 0.009 0.000 1.084 127 A CA 0.106 52.150 52.037 0.011 0.000 0.781 127 A CB 0.301 19.312 19.000 0.018 0.000 1.019 127 A HN 0.504 nan 8.150 nan 0.000 0.490 128 R N 0.790 121.292 120.500 0.004 0.000 2.604 128 R HA 0.573 4.913 4.340 -0.000 0.000 0.270 128 R C -1.895 174.405 176.300 -0.001 0.000 1.052 128 R CA -0.859 55.243 56.100 0.003 0.000 0.902 128 R CB 1.019 31.320 30.300 0.002 0.000 1.233 128 R HN 0.292 nan 8.270 nan 0.000 0.455 129 V N 3.147 123.061 119.914 0.000 0.000 2.555 129 V HA 0.125 4.245 4.120 -0.000 0.000 0.286 129 V C 1.017 177.109 176.094 -0.003 0.000 1.044 129 V CA 0.166 62.465 62.300 -0.002 0.000 1.026 129 V CB 1.342 33.165 31.823 0.000 0.000 0.981 129 V HN 0.774 nan 8.190 nan 0.000 0.480 130 V N 1.253 121.164 119.914 -0.006 0.000 3.411 130 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 130 V C 0.258 176.348 176.094 -0.007 0.000 1.543 130 V CA 0.491 62.787 62.300 -0.006 0.000 1.028 130 V CB 0.447 32.265 31.823 -0.008 0.000 0.840 130 V HN 0.812 nan 8.190 nan 0.000 0.435 131 T N 0.499 115.048 114.554 -0.007 0.000 2.769 131 T HA 0.595 4.944 4.350 -0.000 0.000 0.306 131 T C -3.136 171.561 174.700 -0.006 0.000 1.400 131 T CA -0.798 61.298 62.100 -0.007 0.000 1.007 131 T CB 2.079 70.941 68.868 -0.010 0.000 1.392 131 T HN 0.151 nan 8.240 nan 0.000 0.500 132 P HA 0.444 nan 4.420 nan 0.000 0.277 132 P C -2.553 174.744 177.300 -0.005 0.000 1.240 132 P CA -1.103 61.994 63.100 -0.004 0.000 0.798 132 P CB 0.048 31.746 31.700 -0.003 0.000 0.979 133 P HA 0.171 nan 4.420 nan 0.000 0.272 133 P C -0.633 176.665 177.300 -0.004 0.000 1.240 133 P CA 0.230 63.328 63.100 -0.004 0.000 0.791 133 P CB 0.436 32.136 31.700 0.001 0.000 0.978 134 T N 1.868 116.418 114.554 -0.007 0.000 3.133 134 T HA 0.367 4.717 4.350 -0.000 0.000 0.368 134 T C -0.171 174.525 174.700 -0.007 0.000 1.190 134 T CA -0.401 61.695 62.100 -0.007 0.000 1.282 134 T CB -0.314 68.548 68.868 -0.011 0.000 1.042 134 T HN 0.131 nan 8.240 nan 0.000 0.536 135 L N 2.012 123.234 121.223 -0.002 0.000 2.375 135 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 135 L C 0.962 177.832 176.870 -0.000 0.000 1.107 135 L CA -0.901 53.940 54.840 0.000 0.000 0.806 135 L CB 0.841 42.906 42.059 0.010 0.000 1.146 135 L HN 0.441 nan 8.230 nan 0.000 0.447 136 E N 0.932 121.131 120.200 -0.002 0.000 2.371 136 E HA 0.117 4.467 4.350 -0.000 0.000 0.257 136 E C -0.757 175.845 176.600 0.003 0.000 1.134 136 E CA -0.704 55.695 56.400 -0.002 0.000 0.919 136 E CB 0.762 30.460 29.700 -0.004 0.000 1.025 136 E HN 0.381 nan 8.360 nan 0.000 0.438 137 E N -0.236 119.965 120.200 0.002 0.000 2.376 137 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 137 E C 0.635 177.237 176.600 0.004 0.000 1.009 137 E CA 1.235 57.636 56.400 0.003 0.000 0.902 137 E CB 0.763 30.463 29.700 -0.000 0.000 0.972 137 E HN 0.735 nan 8.360 nan 0.000 0.439 138 G N 3.377 112.181 108.800 0.008 0.000 2.339 138 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.209 138 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.209 138 G C -0.069 174.847 174.900 0.027 0.000 1.015 138 G CA -0.287 44.820 45.100 0.011 0.000 0.635 138 G HN 0.482 nan 8.290 nan 0.000 0.499 139 E N 0.431 120.646 120.200 0.025 0.000 2.229 139 E HA 0.543 4.893 4.350 -0.000 0.000 0.283 139 E C -0.899 175.736 176.600 0.058 0.000 1.030 139 E CA -0.537 55.885 56.400 0.036 0.000 0.836 139 E CB 1.950 31.662 29.700 0.019 0.000 1.068 139 E HN 0.231 nan 8.360 nan 0.000 0.401 140 L N 6.234 127.513 121.223 0.093 0.000 2.345 140 L HA 0.424 4.764 4.340 -0.000 0.000 0.274 140 L C -1.652 175.330 176.870 0.188 0.000 0.999 140 L CA -0.585 54.335 54.840 0.133 0.000 0.849 140 L CB 0.678 42.822 42.059 0.141 0.000 1.220 140 L HN 0.476 nan 8.230 nan 0.000 0.422 141 L N 1.603 122.923 121.223 0.163 0.000 2.671 141 L HA 0.794 5.134 4.340 -0.000 0.000 0.259 141 L C -1.355 175.586 176.870 0.119 0.000 1.021 141 L CA -0.536 54.408 54.840 0.174 0.000 0.871 141 L CB 1.988 44.114 42.059 0.113 0.000 1.472 141 L HN 0.331 nan 8.230 nan 0.000 0.410 142 E N 0.609 120.872 120.200 0.105 0.000 2.317 142 E HA 0.594 4.943 4.350 -0.000 0.000 0.270 142 E C -1.303 175.324 176.600 0.045 0.000 0.885 142 E CA -0.562 55.871 56.400 0.056 0.000 0.760 142 E CB 2.356 32.075 29.700 0.032 0.000 1.227 142 E HN 0.852 nan 8.360 nan 0.000 0.434 143 S N 1.942 117.658 115.700 0.028 0.000 2.654 143 S HA 0.824 5.294 4.470 -0.000 0.000 0.283 143 S C 0.161 174.771 174.600 0.016 0.000 1.180 143 S CA -0.765 57.448 58.200 0.022 0.000 1.021 143 S CB 0.917 64.126 63.200 0.015 0.000 1.018 143 S HN 0.498 nan 8.310 nan 0.000 0.532 144 L N -1.903 119.330 121.223 0.016 0.000 2.600 144 L HA 0.787 5.127 4.340 -0.000 0.000 0.257 144 L C -1.071 175.807 176.870 0.013 0.000 1.048 144 L CA -1.019 53.828 54.840 0.011 0.000 0.869 144 L CB 1.916 43.981 42.059 0.009 0.000 1.482 144 L HN 0.764 nan 8.230 nan 0.000 0.408 145 E N 1.039 121.245 120.200 0.011 0.000 2.234 145 E HA 0.722 5.072 4.350 -0.000 0.000 0.266 145 E C -1.961 174.647 176.600 0.013 0.000 0.877 145 E CA -0.692 55.716 56.400 0.013 0.000 0.758 145 E CB 2.326 32.033 29.700 0.013 0.000 1.170 145 E HN 0.666 nan 8.360 nan 0.000 0.415 146 L N 4.748 125.981 121.223 0.017 0.000 2.422 146 L HA 0.508 4.848 4.340 -0.000 0.000 0.264 146 L C -2.437 174.449 176.870 0.027 0.000 0.984 146 L CA -2.466 52.384 54.840 0.017 0.000 0.819 146 L CB 2.404 44.469 42.059 0.009 0.000 1.330 146 L HN 0.467 nan 8.230 nan 0.000 0.410 147 P HA 0.116 nan 4.420 nan 0.000 0.268 147 P C 0.793 178.131 177.300 0.063 0.000 1.205 147 P CA -0.116 63.008 63.100 0.041 0.000 0.771 147 P CB 0.730 32.450 31.700 0.034 0.000 0.858 148 L N 1.795 123.072 121.223 0.089 0.000 2.079 148 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 148 L C 2.340 179.332 176.870 0.204 0.000 1.081 148 L CA 2.282 57.222 54.840 0.168 0.000 0.752 148 L CB -1.224 40.939 42.059 0.173 0.000 0.896 148 L HN 0.508 nan 8.230 nan 0.000 0.433 149 T N -3.389 111.236 114.554 0.118 0.000 2.759 149 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 149 T C 1.597 176.355 174.700 0.097 0.000 1.042 149 T CA 1.425 63.587 62.100 0.103 0.000 1.140 149 T CB -0.279 68.621 68.868 0.054 0.000 0.864 149 T HN 0.399 nan 8.240 nan 0.000 0.455 150 E N 0.532 120.770 120.200 0.065 0.000 2.107 150 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 150 E C 2.412 179.018 176.600 0.010 0.000 0.982 150 E CA 0.814 57.235 56.400 0.034 0.000 0.809 150 E CB -0.184 29.528 29.700 0.020 0.000 0.756 150 E HN 0.337 nan 8.360 nan 0.000 0.459 151 V N 0.471 120.387 119.914 0.003 0.000 2.343 151 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 151 V C 1.744 177.702 176.094 -0.225 0.000 1.051 151 V CA 1.716 63.951 62.300 -0.109 0.000 1.036 151 V CB -0.523 31.220 31.823 -0.133 0.000 0.654 151 V HN 0.304 nan 8.190 nan 0.000 0.451 152 Y N 0.153 120.421 120.300 -0.054 0.000 2.439 152 Y HA 0.030 4.579 4.550 -0.000 0.000 0.292 152 Y C 2.394 178.254 175.900 -0.066 0.000 1.130 152 Y CA 0.904 58.955 58.100 -0.082 0.000 1.254 152 Y CB -0.496 37.927 38.460 -0.063 0.000 1.000 152 Y HN 0.189 nan 8.280 nan 0.000 0.554 153 A N -0.019 122.837 122.820 0.061 0.000 1.898 153 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 153 A C 2.149 179.727 177.584 -0.011 0.000 1.181 153 A CA 1.277 53.334 52.037 0.032 0.000 0.620 153 A CB -0.948 18.069 19.000 0.029 0.000 0.819 153 A HN 0.446 nan 8.150 nan 0.000 0.442 154 L N -0.996 120.201 121.223 -0.044 0.000 2.046 154 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 154 L C 2.565 179.382 176.870 -0.089 0.000 1.077 154 L CA 1.204 56.008 54.840 -0.059 0.000 0.747 154 L CB -0.574 41.443 42.059 -0.071 0.000 0.896 154 L HN 0.466 nan 8.230 nan 0.000 0.432 155 L N 0.289 121.411 121.223 -0.167 0.000 1.989 155 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 155 L C 2.656 179.460 176.870 -0.110 0.000 1.071 155 L CA 2.116 56.814 54.840 -0.237 0.000 0.749 155 L CB -0.671 41.097 42.059 -0.484 0.000 0.890 155 L HN 0.154 nan 8.230 nan 0.000 0.431 156 A N -0.898 121.896 122.820 -0.044 0.000 1.972 156 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 156 A C 2.239 179.843 177.584 0.033 0.000 1.169 156 A CA 1.865 53.925 52.037 0.038 0.000 0.635 156 A CB -0.549 18.486 19.000 0.059 0.000 0.810 156 A HN 0.538 nan 8.150 nan 0.000 0.446 157 K N -1.385 119.021 120.400 0.009 0.000 2.486 157 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 157 K C 0.993 177.599 176.600 0.010 0.000 1.033 157 K CA 0.456 56.749 56.287 0.011 0.000 1.004 157 K CB -0.139 32.363 32.500 0.004 0.000 0.798 157 K HN 0.674 nan 8.250 nan 0.000 0.495 158 G N 1.855 110.659 108.800 0.008 0.000 2.147 158 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 158 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 158 G C 0.274 175.174 174.900 -0.001 0.000 1.005 158 G CA 0.284 45.392 45.100 0.012 0.000 0.713 158 G HN 0.461 nan 8.290 nan 0.000 0.515 159 E N -0.703 119.488 120.200 -0.015 0.000 2.479 159 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 159 E C 0.745 177.333 176.600 -0.020 0.000 1.049 159 E CA -0.226 56.166 56.400 -0.013 0.000 0.870 159 E CB 0.386 30.078 29.700 -0.013 0.000 0.944 159 E HN 0.456 nan 8.360 nan 0.000 0.492 160 I N 2.356 122.903 120.570 -0.038 0.000 2.269 160 I HA 0.025 4.195 4.170 -0.000 0.000 0.293 160 I C 1.153 177.262 176.117 -0.014 0.000 1.106 160 I CA 0.491 61.766 61.300 -0.042 0.000 1.248 160 I CB 0.695 38.637 38.000 -0.096 0.000 1.444 160 I HN 0.081 nan 8.210 nan 0.000 0.497 161 Q N 2.330 122.133 119.800 0.005 0.000 2.245 161 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 161 Q C 0.288 176.302 176.000 0.024 0.000 0.955 161 Q CA 0.708 56.519 55.803 0.014 0.000 0.870 161 Q CB 0.174 28.924 28.738 0.019 0.000 0.945 161 Q HN 0.594 nan 8.270 nan 0.000 0.461 162 D N -0.178 120.244 120.400 0.037 0.000 2.339 162 D HA 0.155 4.795 4.640 -0.000 0.000 0.256 162 D C 0.616 176.945 176.300 0.049 0.000 1.214 162 D CA 0.154 54.193 54.000 0.066 0.000 0.877 162 D CB 1.132 41.995 40.800 0.106 0.000 1.111 162 D HN 0.135 nan 8.370 nan 0.000 0.478 163 A N 3.073 125.921 122.820 0.046 0.000 1.902 163 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 163 A C 2.209 179.768 177.584 -0.041 0.000 1.181 163 A CA 1.535 53.569 52.037 -0.004 0.000 0.623 163 A CB -0.451 18.542 19.000 -0.011 0.000 0.818 163 A HN 0.581 nan 8.150 nan 0.000 0.443 164 S N -0.591 115.127 115.700 0.029 0.000 2.383 164 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 164 S C 2.034 176.633 174.600 -0.002 0.000 1.026 164 S CA 1.704 59.891 58.200 -0.023 0.000 0.981 164 S CB -0.478 62.511 63.200 -0.351 0.000 0.818 164 S HN 0.698 nan 8.310 nan 0.000 0.472 165 T N 2.365 116.965 114.554 0.076 0.000 2.737 165 T HA -0.007 4.343 4.350 -0.000 0.000 0.265 165 T C 2.180 176.875 174.700 -0.008 0.000 1.038 165 T CA 1.197 63.355 62.100 0.097 0.000 1.144 165 T CB -0.489 68.439 68.868 0.100 0.000 0.866 165 T HN 0.452 nan 8.240 nan 0.000 0.434 166 A N 1.336 124.128 122.820 -0.046 0.000 1.877 166 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 166 A C 2.234 179.780 177.584 -0.062 0.000 1.186 166 A CA 1.344 53.318 52.037 -0.105 0.000 0.620 166 A CB -0.882 18.098 19.000 -0.033 0.000 0.822 166 A HN 0.391 nan 8.150 nan 0.000 0.443 167 L N -0.200 120.972 121.223 -0.083 0.000 2.083 167 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 167 L C 2.486 179.316 176.870 -0.065 0.000 1.083 167 L CA 2.704 57.425 54.840 -0.197 0.000 0.752 167 L CB -1.087 40.598 42.059 -0.623 0.000 0.899 167 L HN 0.393 nan 8.230 nan 0.000 0.433 168 T N -0.220 114.386 114.554 0.086 0.000 2.746 168 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 168 T C 1.973 176.784 174.700 0.185 0.000 1.039 168 T CA 1.819 64.066 62.100 0.245 0.000 1.142 168 T CB -0.322 68.701 68.868 0.259 0.000 0.866 168 T HN 0.288 nan 8.240 nan 0.000 0.444 169 L N -0.419 120.824 121.223 0.033 0.000 2.046 169 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 169 L C 2.331 179.267 176.870 0.110 0.000 1.077 169 L CA 1.341 56.157 54.840 -0.040 0.000 0.747 169 L CB -0.592 41.201 42.059 -0.443 0.000 0.896 169 L HN 0.191 nan 8.230 nan 0.000 0.432 170 F N -1.049 118.921 119.950 0.033 0.000 2.134 170 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 170 F C 2.369 178.217 175.800 0.079 0.000 1.097 170 F CA 1.322 59.329 58.000 0.011 0.000 1.264 170 F CB -0.738 38.143 39.000 -0.199 0.000 1.001 170 F HN -0.023 nan 8.300 nan 0.000 0.479 171 Y N -0.493 119.979 120.300 0.286 0.000 2.352 171 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 171 Y C 2.388 178.444 175.900 0.260 0.000 1.136 171 Y CA 0.489 58.722 58.100 0.221 0.000 1.227 171 Y CB -1.260 37.310 38.460 0.183 0.000 0.991 171 Y HN 0.015 nan 8.280 nan 0.000 0.545 172 A N -0.358 122.712 122.820 0.417 0.000 1.970 172 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 172 A C 2.162 179.929 177.584 0.305 0.000 1.170 172 A CA 1.201 53.456 52.037 0.363 0.000 0.645 172 A CB -0.603 18.580 19.000 0.304 0.000 0.816 172 A HN 0.469 nan 8.150 nan 0.000 0.447 173 E N 0.303 120.660 120.200 0.262 0.000 2.065 173 E HA -0.208 4.141 4.350 -0.000 0.000 0.201 173 E C -0.576 176.033 176.600 0.014 0.000 1.016 173 E CA 1.975 58.402 56.400 0.044 0.000 0.818 173 E CB -0.628 29.099 29.700 0.045 0.000 0.749 173 E HN 0.491 nan 8.360 nan 0.000 0.453 174 P HA -0.189 nan 4.420 nan 0.000 0.218 174 P C 0.924 178.188 177.300 -0.060 0.000 1.148 174 P CA 1.526 64.601 63.100 -0.042 0.000 0.822 174 P CB -0.190 31.458 31.700 -0.086 0.000 0.784 175 H N -0.216 118.882 119.070 0.047 0.000 2.357 175 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 175 H C 2.297 177.640 175.328 0.024 0.000 1.082 175 H CA 0.971 57.045 56.048 0.042 0.000 1.342 175 H CB -0.625 29.176 29.762 0.065 0.000 1.389 175 H HN 0.139 nan 8.280 nan 0.000 0.511 176 L N 0.612 121.922 121.223 0.144 0.000 2.083 176 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 176 L C 2.518 179.390 176.870 0.004 0.000 1.083 176 L CA 1.244 56.118 54.840 0.056 0.000 0.752 176 L CB -0.228 41.833 42.059 0.003 0.000 0.899 176 L HN 0.155 nan 8.230 nan 0.000 0.433 177 K N -0.333 120.050 120.400 -0.028 0.000 2.103 177 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 177 K C 2.244 178.836 176.600 -0.012 0.000 1.052 177 K CA 0.951 57.215 56.287 -0.039 0.000 0.945 177 K CB -0.108 32.357 32.500 -0.058 0.000 0.722 177 K HN 0.164 nan 8.250 nan 0.000 0.443 178 R N 1.213 121.714 120.500 0.001 0.000 2.081 178 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 178 R C 1.793 178.109 176.300 0.027 0.000 1.131 178 R CA 1.204 57.310 56.100 0.011 0.000 0.960 178 R CB -0.137 30.171 30.300 0.013 0.000 0.856 178 R HN 0.125 nan 8.270 nan 0.000 0.436 179 L N -0.162 121.087 121.223 0.044 0.000 2.599 179 L HA 0.186 4.526 4.340 -0.000 0.000 0.230 179 L C 1.162 178.048 176.870 0.026 0.000 1.141 179 L CA 0.562 55.428 54.840 0.042 0.000 0.877 179 L CB 0.167 42.261 42.059 0.059 0.000 1.009 179 L HN 0.634 nan 8.230 nan 0.000 0.447 180 G N 0.170 108.979 108.800 0.014 0.000 2.143 180 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 180 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 180 G C 0.654 175.558 174.900 0.007 0.000 0.991 180 G CA 0.302 45.406 45.100 0.007 0.000 0.689 180 G HN 0.356 nan 8.290 nan 0.000 0.522 181 L N -1.529 119.700 121.223 0.009 0.000 2.529 181 L HA 0.562 4.901 4.340 -0.000 0.000 0.223 181 L C 1.037 177.906 176.870 -0.003 0.000 1.113 181 L CA 0.249 55.097 54.840 0.014 0.000 0.861 181 L CB 0.184 42.262 42.059 0.031 0.000 1.012 181 L HN 0.355 nan 8.230 nan 0.000 0.461 182 L N 0.000 121.204 121.223 -0.032 0.000 2.949 182 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 182 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 182 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502