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 1odi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPIHVRAHPG DVAERVLLPG DPGRAEWIAK TFLQNPRRYN DHRGLWGYTG DATA SEQUENCE LYKGVPVSVQ TTGMGTPSAA IVVEELVRLG ARVLVRVGTA GAASSDLAPG DATA SEQUENCE ELIVAQGAVP LDGTTRQYLE GRPYAPVPDP EVFRALWRRA EALGYPHRVG DATA SEQUENCE LVASEDAFYA TTPEEARAWA RYGVLAFEME ASALFLLGRM RGVRTGAILA DATA SEQUENCE VSNRIGDPEL APPEVLQEGV RRMVEVALEA VLEV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.520 174.600 -0.133 0.000 1.055 2 S CA 0.000 58.037 58.200 -0.272 0.000 1.107 2 S CB 0.000 62.975 63.200 -0.374 0.000 0.593 3 P HA 0.304 nan 4.420 nan 0.000 0.270 3 P C 0.978 178.262 177.300 -0.027 0.000 1.221 3 P CA -0.385 62.706 63.100 -0.016 0.000 0.788 3 P CB 0.337 32.058 31.700 0.035 0.000 0.904 4 I N -0.149 120.413 120.570 -0.013 0.000 2.353 4 I HA -0.232 3.938 4.170 0.000 0.000 0.248 4 I C 1.475 177.448 176.117 -0.240 0.000 1.119 4 I CA 1.501 62.708 61.300 -0.155 0.000 1.417 4 I CB -0.371 37.495 38.000 -0.224 0.000 1.078 4 I HN 0.467 nan 8.210 nan 0.000 0.421 5 H N -0.922 118.214 119.070 0.110 0.000 2.393 5 H HA 0.206 4.762 4.556 0.000 0.000 0.307 5 H C 0.586 176.049 175.328 0.226 0.000 1.038 5 H CA 0.205 56.369 56.048 0.193 0.000 1.351 5 H CB 0.002 29.831 29.762 0.111 0.000 1.464 5 H HN -0.107 nan 8.280 nan 0.000 0.575 6 V N 4.402 124.480 119.914 0.274 0.000 2.222 6 V HA 0.099 4.219 4.120 0.000 0.000 0.253 6 V C 0.143 176.326 176.094 0.148 0.000 1.210 6 V CA -0.395 62.040 62.300 0.226 0.000 1.079 6 V CB -0.051 31.905 31.823 0.222 0.000 1.265 6 V HN 0.329 nan 8.190 nan 0.000 0.494 7 R N 3.379 123.946 120.500 0.112 0.000 3.955 7 R HA 0.310 4.650 4.340 0.000 0.000 0.170 7 R C 0.320 176.626 176.300 0.010 0.000 1.821 7 R CA 0.226 56.323 56.100 -0.005 0.000 1.329 7 R CB -0.657 29.599 30.300 -0.073 0.000 1.345 7 R HN 0.668 nan 8.270 nan 0.000 0.763 8 A N 0.959 123.761 122.820 -0.030 0.000 2.437 8 A HA 0.719 5.039 4.320 0.000 0.000 0.288 8 A C -0.986 176.440 177.584 -0.263 0.000 1.201 8 A CA -0.763 51.254 52.037 -0.035 0.000 0.795 8 A CB 1.152 20.161 19.000 0.015 0.000 1.359 8 A HN 0.600 nan 8.150 nan 0.000 0.435 9 H N -0.897 118.143 119.070 -0.051 0.000 2.710 9 H HA 0.452 5.008 4.556 0.000 0.000 0.361 9 H C -1.928 173.352 175.328 -0.080 0.000 1.175 9 H CA -1.418 54.600 56.048 -0.049 0.000 1.206 9 H CB 1.251 30.993 29.762 -0.033 0.000 1.750 9 H HN 0.329 nan 8.280 nan 0.000 0.553 10 P HA -0.199 nan 4.420 nan 0.000 0.217 10 P C 1.319 178.608 177.300 -0.017 0.000 1.158 10 P CA 2.219 65.323 63.100 0.006 0.000 0.887 10 P CB 0.011 31.725 31.700 0.023 0.000 0.792 11 G N -1.489 107.313 108.800 0.003 0.000 2.848 11 G HA2 -0.140 3.820 3.960 0.000 0.000 0.208 11 G HA3 -0.140 3.820 3.960 0.000 0.000 0.208 11 G C 1.002 175.875 174.900 -0.045 0.000 1.152 11 G CA 0.258 45.348 45.100 -0.017 0.000 0.789 11 G HN 0.205 nan 8.290 nan 0.000 0.531 12 D N -0.199 120.145 120.400 -0.094 0.000 2.271 12 D HA 0.032 4.672 4.640 0.000 0.000 0.206 12 D C 0.779 176.859 176.300 -0.366 0.000 0.967 12 D CA 0.442 54.322 54.000 -0.200 0.000 0.867 12 D CB 0.727 41.361 40.800 -0.276 0.000 0.960 12 D HN 0.098 nan 8.370 nan 0.000 0.509 13 V N 1.366 121.091 119.914 -0.314 0.000 2.435 13 V HA 0.542 4.662 4.120 0.000 0.000 0.290 13 V C 0.447 176.491 176.094 -0.084 0.000 1.030 13 V CA -1.069 61.077 62.300 -0.256 0.000 0.881 13 V CB 1.468 33.145 31.823 -0.244 0.000 0.983 13 V HN 0.034 nan 8.190 nan 0.000 0.445 14 A N 3.191 125.999 122.820 -0.020 0.000 2.296 14 A HA 0.380 4.700 4.320 0.000 0.000 0.264 14 A C 1.067 178.662 177.584 0.017 0.000 1.097 14 A CA -0.177 51.869 52.037 0.015 0.000 0.811 14 A CB 0.181 19.210 19.000 0.049 0.000 1.072 14 A HN 0.927 nan 8.150 nan 0.000 0.495 15 E N -0.143 120.071 120.200 0.022 0.000 2.150 15 E HA -0.116 4.234 4.350 0.000 0.000 0.193 15 E C 0.077 176.696 176.600 0.032 0.000 0.985 15 E CA 0.839 57.253 56.400 0.023 0.000 0.814 15 E CB 0.024 29.738 29.700 0.023 0.000 0.752 15 E HN 0.509 nan 8.360 nan 0.000 0.466 16 R N 0.817 121.341 120.500 0.041 0.000 2.294 16 R HA 0.393 4.733 4.340 0.000 0.000 0.319 16 R C -1.052 175.279 176.300 0.052 0.000 0.984 16 R CA -0.374 55.753 56.100 0.044 0.000 0.861 16 R CB 1.984 32.311 30.300 0.045 0.000 1.104 16 R HN -0.157 nan 8.270 nan 0.000 0.451 17 V N 4.807 124.753 119.914 0.053 0.000 2.638 17 V HA 0.357 4.477 4.120 0.000 0.000 0.306 17 V C -0.192 175.934 176.094 0.053 0.000 1.052 17 V CA -0.884 61.457 62.300 0.068 0.000 0.885 17 V CB 2.094 33.968 31.823 0.084 0.000 0.999 17 V HN 0.603 nan 8.190 nan 0.000 0.424 18 L N 5.183 126.434 121.223 0.046 0.000 2.312 18 L HA 0.563 4.903 4.340 0.000 0.000 0.281 18 L C -0.654 176.246 176.870 0.050 0.000 1.070 18 L CA -0.499 54.355 54.840 0.022 0.000 0.805 18 L CB 1.469 43.514 42.059 -0.024 0.000 1.174 18 L HN 0.499 nan 8.230 nan 0.000 0.434 19 L N 5.638 126.886 121.223 0.041 0.000 2.387 19 L HA 0.382 4.722 4.340 0.000 0.000 0.259 19 L C -2.236 174.653 176.870 0.032 0.000 1.050 19 L CA -1.553 53.315 54.840 0.046 0.000 0.922 19 L CB 1.143 43.225 42.059 0.039 0.000 1.280 19 L HN 0.340 nan 8.230 nan 0.000 0.449 20 P HA 0.187 nan 4.420 nan 0.000 0.279 20 P C 0.426 177.739 177.300 0.022 0.000 1.252 20 P CA -0.340 62.779 63.100 0.032 0.000 0.811 20 P CB 2.085 33.819 31.700 0.055 0.000 1.035 21 G N 0.291 109.091 108.800 0.001 0.000 2.492 21 G HA2 -0.045 3.915 3.960 0.000 0.000 0.214 21 G HA3 -0.045 3.915 3.960 0.000 0.000 0.214 21 G C 0.176 175.056 174.900 -0.032 0.000 1.147 21 G CA 0.377 45.467 45.100 -0.018 0.000 0.809 21 G HN 0.550 nan 8.290 nan 0.000 0.533 22 D N 0.342 120.724 120.400 -0.029 0.000 2.280 22 D HA 0.286 4.926 4.640 0.000 0.000 0.243 22 D C -0.925 175.355 176.300 -0.034 0.000 1.129 22 D CA -2.477 51.490 54.000 -0.056 0.000 0.848 22 D CB 2.145 42.911 40.800 -0.057 0.000 1.107 22 D HN -0.028 nan 8.370 nan 0.000 0.471 23 P HA -0.096 nan 4.420 nan 0.000 0.219 23 P C 1.298 178.633 177.300 0.060 0.000 1.146 23 P CA 0.855 63.901 63.100 -0.091 0.000 0.808 23 P CB 0.163 31.510 31.700 -0.588 0.000 0.779 24 G N 0.385 109.170 108.800 -0.025 0.000 2.422 24 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 24 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 24 G C 1.895 176.901 174.900 0.177 0.000 1.146 24 G CA 0.429 45.582 45.100 0.087 0.000 0.769 24 G HN 0.274 nan 8.290 nan 0.000 0.547 25 R N 0.218 120.799 120.500 0.136 0.000 2.127 25 R HA 0.234 4.574 4.340 0.000 0.000 0.217 25 R C 2.836 179.279 176.300 0.239 0.000 1.074 25 R CA 1.068 57.291 56.100 0.206 0.000 0.991 25 R CB -0.230 30.139 30.300 0.115 0.000 0.895 25 R HN 0.262 nan 8.270 nan 0.000 0.450 26 A N 1.245 124.180 122.820 0.192 0.000 1.851 26 A HA -0.250 4.070 4.320 0.000 0.000 0.216 26 A C 2.007 179.574 177.584 -0.028 0.000 1.195 26 A CA 1.774 53.912 52.037 0.168 0.000 0.622 26 A CB -0.717 18.482 19.000 0.331 0.000 0.831 26 A HN 0.561 nan 8.150 nan 0.000 0.444 27 E N -1.703 118.554 120.200 0.095 0.000 2.085 27 E HA -0.269 4.081 4.350 0.000 0.000 0.194 27 E C 1.835 178.373 176.600 -0.103 0.000 0.994 27 E CA 1.531 57.825 56.400 -0.177 0.000 0.801 27 E CB -0.302 29.588 29.700 0.316 0.000 0.743 27 E HN 0.766 nan 8.360 nan 0.000 0.453 28 W N 1.144 122.422 121.300 -0.038 0.000 2.363 28 W HA -0.119 4.541 4.660 0.000 0.000 0.296 28 W C 1.794 178.335 176.519 0.037 0.000 1.212 28 W CA 1.531 58.881 57.345 0.008 0.000 1.260 28 W CB -0.182 29.306 29.460 0.047 0.000 1.131 28 W HN 0.064 nan 8.180 nan 0.000 0.530 29 I N 0.448 121.000 120.570 -0.031 0.000 2.202 29 I HA -0.273 3.897 4.170 0.000 0.000 0.242 29 I C 2.655 178.667 176.117 -0.174 0.000 1.091 29 I CA 1.371 62.581 61.300 -0.150 0.000 1.368 29 I CB -1.221 36.732 38.000 -0.078 0.000 1.058 29 I HN 0.037 nan 8.210 nan 0.000 0.410 30 A N 1.136 123.796 122.820 -0.267 0.000 1.873 30 A HA -0.266 4.054 4.320 0.000 0.000 0.218 30 A C 2.331 179.794 177.584 -0.201 0.000 1.193 30 A CA 2.005 53.876 52.037 -0.277 0.000 0.629 30 A CB -0.551 18.047 19.000 -0.670 0.000 0.826 30 A HN 0.338 nan 8.150 nan 0.000 0.447 31 K N -1.342 118.905 120.400 -0.256 0.000 2.103 31 K HA -0.047 4.273 4.320 0.000 0.000 0.204 31 K C 1.999 178.451 176.600 -0.247 0.000 1.052 31 K CA 1.624 57.792 56.287 -0.198 0.000 0.945 31 K CB -0.206 32.200 32.500 -0.156 0.000 0.722 31 K HN 0.495 nan 8.250 nan 0.000 0.443 32 T N -0.096 114.207 114.554 -0.418 0.000 2.978 32 T HA 0.026 4.376 4.350 0.000 0.000 0.262 32 T C 1.140 175.537 174.700 -0.506 0.000 1.063 32 T CA 0.933 62.690 62.100 -0.571 0.000 1.140 32 T CB 0.004 68.179 68.868 -1.155 0.000 0.886 32 T HN 0.058 nan 8.240 nan 0.000 0.470 33 F N 0.205 119.977 119.950 -0.296 0.000 2.680 33 F HA 0.452 4.979 4.527 0.000 0.000 0.290 33 F C 0.590 176.415 175.800 0.042 0.000 1.114 33 F CA -0.435 57.505 58.000 -0.100 0.000 1.333 33 F CB 0.115 39.029 39.000 -0.144 0.000 1.091 33 F HN -0.054 nan 8.300 nan 0.000 0.606 34 L N 1.704 123.022 121.223 0.158 0.000 2.350 34 L HA 0.331 4.671 4.340 0.000 0.000 0.275 34 L C -0.164 176.750 176.870 0.072 0.000 1.099 34 L CA -0.789 54.136 54.840 0.140 0.000 0.808 34 L CB 0.564 42.679 42.059 0.094 0.000 1.149 34 L HN -0.093 nan 8.230 nan 0.000 0.442 35 Q N 2.293 122.139 119.800 0.077 0.000 2.256 35 Q HA 0.128 4.468 4.340 0.000 0.000 0.254 35 Q C -0.021 176.003 176.000 0.040 0.000 0.916 35 Q CA -0.370 55.455 55.803 0.036 0.000 0.932 35 Q CB 1.020 29.770 28.738 0.019 0.000 1.207 35 Q HN 0.578 nan 8.270 nan 0.000 0.426 36 N N 1.191 119.907 118.700 0.027 0.000 2.727 36 N HA -0.126 4.614 4.740 0.000 0.000 0.251 36 N C -2.525 173.020 175.510 0.057 0.000 1.040 36 N CA 0.154 53.224 53.050 0.034 0.000 0.712 36 N CB -0.266 38.239 38.487 0.031 0.000 0.912 36 N HN 0.356 nan 8.380 nan 0.000 0.545 37 P HA 0.171 nan 4.420 nan 0.000 0.275 37 P C -0.824 176.556 177.300 0.133 0.000 1.227 37 P CA 0.325 63.489 63.100 0.106 0.000 0.781 37 P CB 0.761 32.503 31.700 0.070 0.000 0.906 38 R N 2.019 122.620 120.500 0.169 0.000 2.532 38 R HA 0.397 4.737 4.340 0.000 0.000 0.297 38 R C 0.096 176.445 176.300 0.082 0.000 0.984 38 R CA -0.870 55.303 56.100 0.121 0.000 0.884 38 R CB 2.425 32.783 30.300 0.096 0.000 1.182 38 R HN 0.454 nan 8.270 nan 0.000 0.442 39 R N 2.891 123.332 120.500 -0.100 0.000 2.242 39 R HA 0.044 4.384 4.340 0.000 0.000 0.334 39 R C 0.217 176.332 176.300 -0.310 0.000 1.071 39 R CA -0.029 55.759 56.100 -0.520 0.000 0.922 39 R CB 0.360 30.203 30.300 -0.762 0.000 1.023 39 R HN 0.690 nan 8.270 nan 0.000 0.458 40 Y N 1.744 121.935 120.300 -0.182 0.000 2.482 40 Y HA 0.364 4.914 4.550 0.000 0.000 0.270 40 Y C -0.424 175.436 175.900 -0.066 0.000 1.152 40 Y CA -0.898 57.155 58.100 -0.079 0.000 1.292 40 Y CB 0.185 38.636 38.460 -0.015 0.000 1.070 40 Y HN 0.475 nan 8.280 nan 0.000 0.528 41 N N 0.178 118.673 118.700 -0.341 0.000 2.446 41 N HA 0.222 4.962 4.740 0.000 0.000 0.272 41 N C -1.317 174.107 175.510 -0.142 0.000 1.127 41 N CA -0.050 52.932 53.050 -0.113 0.000 0.896 41 N CB 1.471 39.994 38.487 0.060 0.000 1.658 41 N HN 0.177 nan 8.380 nan 0.000 0.483 42 D N -0.526 119.897 120.400 0.039 0.000 2.497 42 D HA 0.039 4.679 4.640 0.000 0.000 0.256 42 D C -0.341 176.116 176.300 0.262 0.000 1.273 42 D CA -0.094 54.023 54.000 0.196 0.000 0.812 42 D CB -0.714 40.095 40.800 0.016 0.000 1.190 42 D HN 0.583 nan 8.370 nan 0.000 0.524 43 H N 2.374 121.508 119.070 0.106 0.000 3.001 43 H HA 0.116 4.672 4.556 0.000 0.000 0.334 43 H C 0.437 175.824 175.328 0.099 0.000 1.034 43 H CA 0.811 56.911 56.048 0.088 0.000 1.420 43 H CB 0.459 30.257 29.762 0.060 0.000 1.405 43 H HN 0.041 nan 8.280 nan 0.000 0.593 44 R N 2.438 122.694 120.500 -0.405 0.000 3.946 44 R HA -0.236 4.104 4.340 0.000 0.000 0.329 44 R C 1.108 177.338 176.300 -0.117 0.000 1.209 44 R CA 0.815 56.744 56.100 -0.285 0.000 0.909 44 R CB -1.841 28.290 30.300 -0.282 0.000 1.355 44 R HN 1.099 nan 8.270 nan 0.000 0.539 45 G N 0.029 108.806 108.800 -0.038 0.000 2.184 45 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 45 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 45 G C 0.265 175.069 174.900 -0.160 0.000 0.975 45 G CA 0.383 45.395 45.100 -0.146 0.000 0.642 45 G HN 0.293 nan 8.290 nan 0.000 0.536 46 L N 1.038 122.271 121.223 0.018 0.000 2.436 46 L HA 0.209 4.549 4.340 0.000 0.000 0.244 46 L C 0.552 177.531 176.870 0.182 0.000 1.396 46 L CA -0.888 53.990 54.840 0.064 0.000 1.217 46 L CB -0.481 41.627 42.059 0.082 0.000 1.420 46 L HN 0.143 nan 8.230 nan 0.000 0.434 47 W N 1.779 123.050 121.300 -0.049 0.000 2.417 47 W HA 0.255 4.915 4.660 0.000 0.000 0.332 47 W C 0.902 177.297 176.519 -0.208 0.000 1.413 47 W CA -0.677 56.584 57.345 -0.141 0.000 1.299 47 W CB 0.119 29.595 29.460 0.028 0.000 1.304 47 W HN 0.258 nan 8.180 nan 0.000 0.565 48 G N 3.593 112.137 108.800 -0.428 0.000 2.590 48 G HA2 0.666 4.626 3.960 0.000 0.000 0.310 48 G HA3 0.666 4.626 3.960 0.000 0.000 0.310 48 G C -2.172 172.024 174.900 -1.172 0.000 1.347 48 G CA -0.547 44.111 45.100 -0.737 0.000 0.963 48 G HN 0.248 nan 8.290 nan 0.000 0.494 49 Y N 0.003 120.085 120.300 -0.363 0.000 2.545 49 Y HA 0.725 5.275 4.550 0.000 0.000 0.348 49 Y C 0.407 176.436 175.900 0.215 0.000 1.002 49 Y CA -0.879 57.165 58.100 -0.093 0.000 1.039 49 Y CB 2.894 41.335 38.460 -0.032 0.000 1.271 49 Y HN 0.469 nan 8.280 nan 0.000 0.467 50 T N 1.101 115.897 114.554 0.403 0.000 2.886 50 T HA 0.791 5.141 4.350 0.000 0.000 0.292 50 T C -0.185 174.639 174.700 0.207 0.000 1.012 50 T CA -0.635 61.648 62.100 0.305 0.000 0.982 50 T CB 1.843 70.871 68.868 0.267 0.000 1.018 50 T HN 1.017 nan 8.240 nan 0.000 0.451 51 G N 1.514 110.410 108.800 0.159 0.000 2.650 51 G HA2 0.615 4.575 3.960 0.000 0.000 0.310 51 G HA3 0.615 4.575 3.960 0.000 0.000 0.310 51 G C -2.263 172.706 174.900 0.115 0.000 1.270 51 G CA -0.643 44.531 45.100 0.123 0.000 0.810 51 G HN 0.557 nan 8.290 nan 0.000 0.493 52 L N 0.037 121.325 121.223 0.107 0.000 2.346 52 L HA 0.581 4.921 4.340 0.000 0.000 0.274 52 L C -1.466 175.502 176.870 0.164 0.000 1.007 52 L CA -0.892 54.014 54.840 0.109 0.000 0.818 52 L CB 1.521 43.615 42.059 0.060 0.000 1.284 52 L HN 0.665 nan 8.230 nan 0.000 0.424 53 Y N 2.922 123.246 120.300 0.040 0.000 2.332 53 Y HA 0.295 4.845 4.550 0.000 0.000 0.326 53 Y C 0.446 176.368 175.900 0.036 0.000 0.978 53 Y CA -1.009 57.119 58.100 0.047 0.000 1.205 53 Y CB 0.873 39.367 38.460 0.056 0.000 1.131 53 Y HN 0.686 nan 8.280 nan 0.000 0.462 54 K N 4.688 124.807 120.400 -0.469 0.000 3.077 54 K HA -0.261 4.059 4.320 0.000 0.000 0.264 54 K C 0.985 177.506 176.600 -0.133 0.000 1.008 54 K CA 1.055 57.134 56.287 -0.347 0.000 0.740 54 K CB -1.533 30.690 32.500 -0.463 0.000 1.273 54 K HN 1.322 nan 8.250 nan 0.000 0.477 55 G N -1.564 107.195 108.800 -0.069 0.000 2.225 55 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 55 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 55 G C 0.200 175.110 174.900 0.016 0.000 0.988 55 G CA 0.153 45.241 45.100 -0.020 0.000 0.625 55 G HN 0.259 nan 8.290 nan 0.000 0.527 56 V N 3.503 123.443 119.914 0.043 0.000 2.465 56 V HA 0.500 4.620 4.120 0.000 0.000 0.279 56 V C -1.445 174.708 176.094 0.098 0.000 1.045 56 V CA -1.537 60.807 62.300 0.073 0.000 0.938 56 V CB 1.588 33.469 31.823 0.097 0.000 0.986 56 V HN 0.229 nan 8.190 nan 0.000 0.467 57 P HA 0.222 nan 4.420 nan 0.000 0.271 57 P C -0.957 176.399 177.300 0.094 0.000 1.220 57 P CA 0.080 63.230 63.100 0.082 0.000 0.768 57 P CB 1.282 33.017 31.700 0.059 0.000 0.848 58 V N 2.995 122.975 119.914 0.111 0.000 2.686 58 V HA 0.263 4.383 4.120 0.000 0.000 0.306 58 V C 0.076 176.244 176.094 0.122 0.000 1.065 58 V CA -0.426 61.935 62.300 0.102 0.000 0.894 58 V CB 2.181 34.061 31.823 0.094 0.000 1.004 58 V HN 0.482 nan 8.190 nan 0.000 0.424 59 S N 2.846 118.623 115.700 0.128 0.000 2.565 59 S HA 0.744 5.214 4.470 0.000 0.000 0.290 59 S C -0.470 174.238 174.600 0.180 0.000 1.150 59 S CA -0.577 57.745 58.200 0.202 0.000 1.058 59 S CB 1.852 65.180 63.200 0.213 0.000 1.032 59 S HN 0.505 nan 8.310 nan 0.000 0.510 60 V N 3.406 123.460 119.914 0.233 0.000 2.357 60 V HA 0.416 4.537 4.120 0.000 0.000 0.281 60 V C -0.474 175.768 176.094 0.246 0.000 1.015 60 V CA -0.673 61.738 62.300 0.184 0.000 0.827 60 V CB 1.137 33.037 31.823 0.128 0.000 1.018 60 V HN 0.766 nan 8.190 nan 0.000 0.432 61 Q N 2.809 122.732 119.800 0.205 0.000 2.282 61 Q HA 0.532 4.872 4.340 0.000 0.000 0.260 61 Q C -0.196 175.894 176.000 0.149 0.000 0.964 61 Q CA -0.075 55.846 55.803 0.197 0.000 0.880 61 Q CB 1.899 30.768 28.738 0.218 0.000 1.286 61 Q HN 0.726 nan 8.270 nan 0.000 0.445 62 T N 2.940 117.582 114.554 0.147 0.000 2.832 62 T HA 0.224 4.574 4.350 0.000 0.000 0.296 62 T C 0.941 175.677 174.700 0.059 0.000 0.968 62 T CA 0.384 62.544 62.100 0.100 0.000 1.107 62 T CB 0.819 69.742 68.868 0.091 0.000 0.916 62 T HN 0.809 nan 8.240 nan 0.000 0.517 63 T N 0.128 114.699 114.554 0.028 0.000 3.023 63 T HA 0.486 4.836 4.350 0.000 0.000 0.249 63 T C 1.142 175.831 174.700 -0.019 0.000 1.050 63 T CA 0.375 62.480 62.100 0.008 0.000 1.088 63 T CB -0.232 68.636 68.868 -0.001 0.000 0.946 63 T HN 1.136 nan 8.240 nan 0.000 0.480 64 G N 1.514 110.294 108.800 -0.033 0.000 2.685 64 G HA2 -0.054 3.906 3.960 0.000 0.000 0.387 64 G HA3 -0.054 3.906 3.960 0.000 0.000 0.387 64 G C -0.682 174.188 174.900 -0.050 0.000 1.324 64 G CA -0.484 44.583 45.100 -0.055 0.000 0.878 64 G HN 0.576 nan 8.290 nan 0.000 0.527 65 M N 0.903 120.470 119.600 -0.056 0.000 2.300 65 M HA 0.581 5.061 4.480 0.000 0.000 0.348 65 M C 0.657 176.937 176.300 -0.034 0.000 1.151 65 M CA 0.616 55.887 55.300 -0.047 0.000 1.046 65 M CB 1.393 33.955 32.600 -0.062 0.000 1.647 65 M HN 2.541 nan 8.290 nan 0.000 0.451 66 G N 1.078 109.862 108.800 -0.025 0.000 2.788 66 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 66 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 66 G C 0.291 175.176 174.900 -0.026 0.000 1.147 66 G CA -0.311 44.778 45.100 -0.018 0.000 0.755 66 G HN 0.897 nan 8.290 nan 0.000 0.634 67 T N -0.737 113.803 114.554 -0.023 0.000 2.881 67 T HA -0.026 4.324 4.350 0.000 0.000 0.270 67 T C 0.025 174.724 174.700 -0.003 0.000 1.068 67 T CA 2.033 64.122 62.100 -0.019 0.000 1.131 67 T CB -0.564 68.297 68.868 -0.012 0.000 0.871 67 T HN 0.399 nan 8.240 nan 0.000 0.479 68 P HA 0.008 nan 4.420 nan 0.000 0.217 68 P C 2.073 179.347 177.300 -0.043 0.000 1.151 68 P CA 0.893 63.980 63.100 -0.021 0.000 0.828 68 P CB -0.157 31.526 31.700 -0.028 0.000 0.788 69 S N -0.726 114.945 115.700 -0.047 0.000 2.345 69 S HA -0.100 4.370 4.470 0.000 0.000 0.219 69 S C 2.015 176.580 174.600 -0.058 0.000 1.031 69 S CA 1.284 59.444 58.200 -0.067 0.000 0.984 69 S CB -1.108 62.059 63.200 -0.054 0.000 0.874 69 S HN 0.022 nan 8.310 nan 0.000 0.451 70 A N 1.406 124.203 122.820 -0.037 0.000 1.940 70 A HA 0.098 4.418 4.320 0.000 0.000 0.219 70 A C 2.402 179.977 177.584 -0.016 0.000 1.176 70 A CA 1.993 54.014 52.037 -0.027 0.000 0.631 70 A CB -1.306 17.673 19.000 -0.036 0.000 0.814 70 A HN 0.731 nan 8.150 nan 0.000 0.446 71 A N -0.123 122.698 122.820 0.002 0.000 1.902 71 A HA -0.074 4.246 4.320 0.000 0.000 0.217 71 A C 2.120 179.722 177.584 0.031 0.000 1.181 71 A CA 1.482 53.549 52.037 0.049 0.000 0.623 71 A CB -0.571 18.527 19.000 0.163 0.000 0.818 71 A HN 0.506 nan 8.150 nan 0.000 0.443 72 I N -0.457 120.092 120.570 -0.036 0.000 2.226 72 I HA -0.217 3.953 4.170 0.000 0.000 0.245 72 I C 2.315 178.396 176.117 -0.059 0.000 1.100 72 I CA 1.191 62.423 61.300 -0.113 0.000 1.374 72 I CB -0.274 37.510 38.000 -0.360 0.000 1.057 72 I HN 0.158 nan 8.210 nan 0.000 0.413 73 V N 0.215 120.106 119.914 -0.040 0.000 2.427 73 V HA -0.200 3.920 4.120 0.000 0.000 0.248 73 V C 2.356 178.471 176.094 0.035 0.000 1.051 73 V CA 1.323 63.633 62.300 0.017 0.000 1.048 73 V CB -0.228 31.609 31.823 0.024 0.000 0.666 73 V HN 0.231 nan 8.190 nan 0.000 0.456 74 V N -0.443 119.483 119.914 0.020 0.000 2.379 74 V HA -0.155 3.965 4.120 0.000 0.000 0.245 74 V C 2.559 178.664 176.094 0.019 0.000 1.044 74 V CA 1.554 63.865 62.300 0.019 0.000 1.036 74 V CB -0.540 31.282 31.823 -0.001 0.000 0.664 74 V HN 0.543 nan 8.190 nan 0.000 0.453 75 E N 0.241 120.455 120.200 0.022 0.000 2.058 75 E HA -0.251 4.099 4.350 0.000 0.000 0.194 75 E C 2.199 178.822 176.600 0.038 0.000 0.997 75 E CA 1.485 57.904 56.400 0.031 0.000 0.801 75 E CB -0.136 29.602 29.700 0.062 0.000 0.746 75 E HN 0.698 nan 8.360 nan 0.000 0.450 76 E N 0.458 120.688 120.200 0.050 0.000 2.152 76 E HA -0.077 4.273 4.350 0.000 0.000 0.192 76 E C 2.339 178.964 176.600 0.042 0.000 0.983 76 E CA 0.331 56.765 56.400 0.058 0.000 0.818 76 E CB -0.006 29.749 29.700 0.092 0.000 0.758 76 E HN 0.181 nan 8.360 nan 0.000 0.467 77 L N 0.458 121.708 121.223 0.046 0.000 2.046 77 L HA -0.175 4.165 4.340 0.000 0.000 0.208 77 L C 2.447 179.328 176.870 0.018 0.000 1.077 77 L CA 0.714 55.577 54.840 0.037 0.000 0.747 77 L CB -0.351 41.741 42.059 0.054 0.000 0.896 77 L HN 0.066 nan 8.230 nan 0.000 0.432 78 V N -0.126 119.799 119.914 0.019 0.000 2.287 78 V HA -0.311 3.809 4.120 0.000 0.000 0.248 78 V C 2.609 178.707 176.094 0.008 0.000 1.053 78 V CA 1.780 64.087 62.300 0.012 0.000 1.027 78 V CB -0.600 31.228 31.823 0.008 0.000 0.646 78 V HN 0.410 nan 8.190 nan 0.000 0.447 79 R N -0.337 120.169 120.500 0.011 0.000 2.103 79 R HA -0.141 4.199 4.340 0.000 0.000 0.242 79 R C 1.952 178.250 176.300 -0.003 0.000 1.142 79 R CA 1.444 57.549 56.100 0.008 0.000 0.960 79 R CB -0.401 29.907 30.300 0.013 0.000 0.858 79 R HN 0.432 nan 8.270 nan 0.000 0.439 80 L N -0.366 120.851 121.223 -0.010 0.000 2.645 80 L HA 0.154 4.494 4.340 0.000 0.000 0.235 80 L C 0.970 177.823 176.870 -0.030 0.000 1.150 80 L CA 0.406 55.227 54.840 -0.030 0.000 0.911 80 L CB 0.233 42.256 42.059 -0.059 0.000 1.077 80 L HN 0.506 nan 8.230 nan 0.000 0.438 81 G N -0.283 108.509 108.800 -0.013 0.000 2.144 81 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 81 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 81 G C 0.313 175.211 174.900 -0.002 0.000 0.988 81 G CA -0.164 44.931 45.100 -0.008 0.000 0.659 81 G HN 0.468 nan 8.290 nan 0.000 0.522 82 A N -0.187 122.634 122.820 0.003 0.000 2.450 82 A HA 0.757 5.077 4.320 0.000 0.000 0.255 82 A C 1.137 178.732 177.584 0.018 0.000 1.096 82 A CA 1.101 53.147 52.037 0.015 0.000 0.778 82 A CB 0.503 19.518 19.000 0.025 0.000 1.031 82 A HN 0.602 nan 8.150 nan 0.000 0.494 83 R N 1.622 122.135 120.500 0.022 0.000 2.243 83 R HA 0.287 4.627 4.340 0.000 0.000 0.193 83 R C -0.757 175.561 176.300 0.029 0.000 0.933 83 R CA 0.545 56.659 56.100 0.022 0.000 1.105 83 R CB 0.587 30.898 30.300 0.020 0.000 1.169 83 R HN 0.517 nan 8.270 nan 0.000 0.599 84 V N 2.947 122.882 119.914 0.034 0.000 2.407 84 V HA 0.408 4.528 4.120 0.000 0.000 0.291 84 V C -1.325 174.796 176.094 0.046 0.000 1.018 84 V CA -0.768 61.556 62.300 0.040 0.000 0.842 84 V CB 1.601 33.446 31.823 0.037 0.000 0.996 84 V HN 0.072 nan 8.190 nan 0.000 0.426 85 L N 6.125 127.382 121.223 0.056 0.000 2.372 85 L HA 0.652 4.992 4.340 0.000 0.000 0.274 85 L C -0.384 176.532 176.870 0.076 0.000 0.988 85 L CA -0.297 54.580 54.840 0.062 0.000 0.833 85 L CB 1.970 44.066 42.059 0.061 0.000 1.236 85 L HN 0.367 nan 8.230 nan 0.000 0.410 86 V N 3.110 123.062 119.914 0.063 0.000 2.378 86 V HA 0.463 4.583 4.120 0.000 0.000 0.288 86 V C 0.224 176.350 176.094 0.053 0.000 1.016 86 V CA -0.758 61.585 62.300 0.071 0.000 0.840 86 V CB 1.668 33.521 31.823 0.049 0.000 0.994 86 V HN 0.741 nan 8.190 nan 0.000 0.431 87 R N 4.394 124.932 120.500 0.063 0.000 2.401 87 R HA 0.439 4.779 4.340 0.000 0.000 0.299 87 R C -0.578 175.737 176.300 0.024 0.000 1.064 87 R CA -0.231 55.887 56.100 0.030 0.000 1.000 87 R CB 1.011 31.310 30.300 -0.001 0.000 0.973 87 R HN 0.614 nan 8.270 nan 0.000 0.438 88 V N 2.663 122.583 119.914 0.010 0.000 2.266 88 V HA 0.670 4.791 4.120 0.000 0.000 0.271 88 V C 0.250 176.345 176.094 0.003 0.000 1.032 88 V CA -0.348 61.953 62.300 0.002 0.000 0.806 88 V CB 0.751 32.564 31.823 -0.016 0.000 1.052 88 V HN 0.871 nan 8.190 nan 0.000 0.449 89 G N 2.999 111.798 108.800 -0.001 0.000 3.209 89 G HA2 0.860 4.820 3.960 0.000 0.000 0.236 89 G HA3 0.860 4.820 3.960 0.000 0.000 0.236 89 G C -0.302 174.595 174.900 -0.006 0.000 1.329 89 G CA -0.063 45.033 45.100 -0.006 0.000 1.015 89 G HN 0.916 nan 8.290 nan 0.000 0.571 90 T N -3.410 111.141 114.554 -0.005 0.000 2.926 90 T HA 0.835 5.185 4.350 0.000 0.000 0.289 90 T C -0.369 174.338 174.700 0.012 0.000 1.054 90 T CA -0.063 62.037 62.100 0.000 0.000 1.015 90 T CB 1.897 70.763 68.868 -0.003 0.000 1.167 90 T HN 1.840 nan 8.240 nan 0.000 0.526 91 A N -0.144 122.687 122.820 0.019 0.000 2.609 91 A HA 0.888 5.208 4.320 0.000 0.000 0.291 91 A C -0.211 177.396 177.584 0.039 0.000 1.096 91 A CA -0.643 51.412 52.037 0.030 0.000 0.684 91 A CB 1.153 20.158 19.000 0.008 0.000 1.282 91 A HN 1.454 nan 8.150 nan 0.000 0.412 92 G N 0.337 109.168 108.800 0.053 0.000 2.335 92 G HA2 0.674 4.634 3.960 0.000 0.000 0.314 92 G HA3 0.674 4.634 3.960 0.000 0.000 0.314 92 G C 0.233 175.178 174.900 0.076 0.000 1.129 92 G CA 0.325 45.447 45.100 0.037 0.000 0.912 92 G HN 1.667 nan 8.290 nan 0.000 0.443 93 A N 1.877 124.728 122.820 0.051 0.000 2.546 93 A HA 0.493 4.813 4.320 0.000 0.000 0.243 93 A C 1.612 179.258 177.584 0.103 0.000 1.063 93 A CA 0.559 52.634 52.037 0.063 0.000 0.757 93 A CB 0.515 19.536 19.000 0.035 0.000 0.991 93 A HN 1.587 nan 8.150 nan 0.000 0.503 94 A N 2.337 125.248 122.820 0.152 0.000 2.123 94 A HA 0.373 4.693 4.320 0.000 0.000 0.214 94 A C 1.202 178.862 177.584 0.127 0.000 1.152 94 A CA 1.192 53.362 52.037 0.221 0.000 0.728 94 A CB -0.356 18.837 19.000 0.321 0.000 0.814 94 A HN 1.463 nan 8.150 nan 0.000 0.464 95 S N -2.612 113.135 115.700 0.079 0.000 2.632 95 S HA 0.489 4.959 4.470 0.000 0.000 0.289 95 S C 0.519 175.137 174.600 0.030 0.000 1.115 95 S CA 0.079 58.309 58.200 0.049 0.000 0.889 95 S CB 1.534 64.760 63.200 0.043 0.000 1.116 95 S HN 0.041 nan 8.310 nan 0.000 0.486 96 S N 1.307 117.018 115.700 0.019 0.000 2.423 96 S HA -0.112 4.358 4.470 0.000 0.000 0.231 96 S C 1.535 176.141 174.600 0.010 0.000 1.014 96 S CA 1.366 59.573 58.200 0.012 0.000 0.965 96 S CB -0.549 62.655 63.200 0.007 0.000 0.785 96 S HN 0.898 nan 8.310 nan 0.000 0.495 97 D N 0.651 121.057 120.400 0.011 0.000 2.312 97 D HA -0.065 4.575 4.640 0.000 0.000 0.211 97 D C 0.502 176.806 176.300 0.007 0.000 0.964 97 D CA 0.261 54.266 54.000 0.008 0.000 0.877 97 D CB -0.184 40.619 40.800 0.006 0.000 0.924 97 D HN 0.264 nan 8.370 nan 0.000 0.515 98 L N 1.440 122.669 121.223 0.011 0.000 2.261 98 L HA 0.487 4.827 4.340 0.000 0.000 0.289 98 L C -0.249 176.626 176.870 0.009 0.000 1.059 98 L CA -0.857 53.989 54.840 0.010 0.000 0.816 98 L CB 0.678 42.745 42.059 0.014 0.000 1.191 98 L HN 0.058 nan 8.230 nan 0.000 0.431 99 A N 6.763 129.586 122.820 0.006 0.000 2.293 99 A HA 0.764 5.084 4.320 0.000 0.000 0.302 99 A C -2.457 175.128 177.584 0.003 0.000 1.119 99 A CA -1.529 50.510 52.037 0.004 0.000 0.823 99 A CB -0.061 18.940 19.000 0.003 0.000 1.097 99 A HN 0.633 nan 8.150 nan 0.000 0.491 100 P HA 0.306 nan 4.420 nan 0.000 0.267 100 P C 0.976 178.271 177.300 -0.008 0.000 1.205 100 P CA 1.883 64.981 63.100 -0.003 0.000 0.765 100 P CB 0.821 32.518 31.700 -0.005 0.000 0.828 101 G N 1.954 110.747 108.800 -0.010 0.000 2.284 101 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 101 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 101 G C 0.125 175.020 174.900 -0.009 0.000 1.009 101 G CA -0.439 44.651 45.100 -0.017 0.000 0.625 101 G HN 0.529 nan 8.290 nan 0.000 0.501 102 E N 0.634 120.835 120.200 0.001 0.000 2.398 102 E HA 0.461 4.811 4.350 0.000 0.000 0.263 102 E C 0.337 176.951 176.600 0.023 0.000 1.046 102 E CA 0.012 56.421 56.400 0.014 0.000 0.908 102 E CB 0.738 30.445 29.700 0.013 0.000 0.963 102 E HN 0.394 nan 8.360 nan 0.000 0.431 103 L N 3.314 124.566 121.223 0.049 0.000 2.325 103 L HA 0.487 4.827 4.340 0.000 0.000 0.279 103 L C -0.061 176.848 176.870 0.066 0.000 1.054 103 L CA -0.574 54.303 54.840 0.062 0.000 0.804 103 L CB 0.813 42.931 42.059 0.099 0.000 1.200 103 L HN 0.370 nan 8.230 nan 0.000 0.436 104 I N 2.682 123.278 120.570 0.044 0.000 2.447 104 I HA 0.281 4.451 4.170 0.000 0.000 0.287 104 I C -0.631 175.507 176.117 0.036 0.000 1.023 104 I CA -0.703 60.616 61.300 0.031 0.000 1.083 104 I CB 2.293 40.301 38.000 0.013 0.000 1.245 104 I HN 0.191 nan 8.210 nan 0.000 0.434 105 V N 5.963 125.888 119.914 0.019 0.000 2.348 105 V HA 0.355 4.475 4.120 0.000 0.000 0.270 105 V C 0.730 176.906 176.094 0.137 0.000 1.037 105 V CA -0.590 61.737 62.300 0.044 0.000 0.872 105 V CB 1.247 33.008 31.823 -0.103 0.000 1.002 105 V HN 0.827 nan 8.190 nan 0.000 0.464 106 A N 4.135 127.062 122.820 0.178 0.000 2.444 106 A HA 0.170 4.490 4.320 0.000 0.000 0.287 106 A C 1.173 178.781 177.584 0.040 0.000 1.195 106 A CA -0.033 52.099 52.037 0.159 0.000 0.858 106 A CB 0.102 19.257 19.000 0.259 0.000 1.117 106 A HN 0.941 nan 8.150 nan 0.000 0.521 107 Q N 2.460 122.178 119.800 -0.138 0.000 2.311 107 Q HA 0.216 4.556 4.340 0.000 0.000 0.203 107 Q C 0.685 176.375 176.000 -0.516 0.000 0.954 107 Q CA 1.058 56.465 55.803 -0.660 0.000 0.885 107 Q CB 0.117 28.607 28.738 -0.414 0.000 0.963 107 Q HN 0.961 nan 8.270 nan 0.000 0.471 108 G N -0.883 107.806 108.800 -0.186 0.000 2.451 108 G HA2 0.556 4.516 3.960 0.000 0.000 0.292 108 G HA3 0.556 4.516 3.960 0.000 0.000 0.292 108 G C -2.033 172.948 174.900 0.135 0.000 1.427 108 G CA -0.272 44.797 45.100 -0.051 0.000 0.792 108 G HN 0.168 nan 8.290 nan 0.000 0.498 109 A N -0.049 122.864 122.820 0.156 0.000 2.414 109 A HA 0.683 5.003 4.320 0.000 0.000 0.286 109 A C -0.259 177.283 177.584 -0.071 0.000 1.073 109 A CA -0.477 51.562 52.037 0.002 0.000 0.727 109 A CB 1.482 20.433 19.000 -0.082 0.000 1.215 109 A HN 1.575 nan 8.150 nan 0.000 0.430 110 V N 4.814 124.625 119.914 -0.172 0.000 2.557 110 V HA 0.146 4.266 4.120 0.000 0.000 0.301 110 V C -1.695 174.289 176.094 -0.182 0.000 1.026 110 V CA -0.204 61.973 62.300 -0.205 0.000 1.137 110 V CB 0.697 32.279 31.823 -0.402 0.000 0.917 110 V HN 0.762 nan 8.190 nan 0.000 0.484 111 P HA 0.239 nan 4.420 nan 0.000 0.247 111 P C 0.253 177.525 177.300 -0.046 0.000 1.756 111 P CA -0.046 63.030 63.100 -0.040 0.000 1.117 111 P CB 0.407 32.137 31.700 0.050 0.000 1.869 112 L N 1.189 122.357 121.223 -0.092 0.000 2.592 112 L HA 0.113 4.453 4.340 0.000 0.000 0.227 112 L C 1.228 178.092 176.870 -0.010 0.000 1.127 112 L CA 0.042 54.852 54.840 -0.050 0.000 0.884 112 L CB -0.270 41.732 42.059 -0.094 0.000 1.065 112 L HN 0.278 nan 8.230 nan 0.000 0.457 113 D N -0.471 119.920 120.400 -0.015 0.000 2.340 113 D HA 0.106 4.746 4.640 0.000 0.000 0.251 113 D C 1.020 177.327 176.300 0.011 0.000 1.080 113 D CA -0.241 53.759 54.000 -0.001 0.000 0.971 113 D CB 1.904 42.699 40.800 -0.010 0.000 1.137 113 D HN -0.046 nan 8.370 nan 0.000 0.475 114 G N -0.557 108.248 108.800 0.010 0.000 2.838 114 G HA2 -0.089 3.871 3.960 0.000 0.000 0.210 114 G HA3 -0.089 3.871 3.960 0.000 0.000 0.210 114 G C 1.254 176.154 174.900 -0.000 0.000 1.153 114 G CA 0.312 45.415 45.100 0.005 0.000 0.778 114 G HN 0.537 nan 8.290 nan 0.000 0.539 115 T N 1.459 116.021 114.554 0.012 0.000 2.701 115 T HA -0.152 4.198 4.350 0.000 0.000 0.263 115 T C 2.913 177.684 174.700 0.118 0.000 1.040 115 T CA 2.153 64.272 62.100 0.032 0.000 1.147 115 T CB -0.597 68.311 68.868 0.066 0.000 0.865 115 T HN 0.516 nan 8.240 nan 0.000 0.426 116 T N 1.167 115.791 114.554 0.117 0.000 2.720 116 T HA -0.146 4.204 4.350 0.000 0.000 0.268 116 T C 1.982 176.736 174.700 0.090 0.000 1.037 116 T CA 1.200 63.376 62.100 0.127 0.000 1.144 116 T CB -0.350 68.557 68.868 0.065 0.000 0.864 116 T HN 0.285 nan 8.240 nan 0.000 0.444 117 R N 0.920 121.450 120.500 0.049 0.000 2.096 117 R HA -0.179 4.161 4.340 0.000 0.000 0.240 117 R C 2.806 179.111 176.300 0.008 0.000 1.139 117 R CA 1.962 58.079 56.100 0.028 0.000 0.952 117 R CB -0.416 29.895 30.300 0.018 0.000 0.854 117 R HN 0.610 nan 8.270 nan 0.000 0.436 118 Q N -0.820 118.964 119.800 -0.027 0.000 2.061 118 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 118 Q C 1.856 177.803 176.000 -0.088 0.000 0.984 118 Q CA 1.999 57.746 55.803 -0.093 0.000 0.846 118 Q CB -0.167 28.461 28.738 -0.184 0.000 0.902 118 Q HN 0.502 nan 8.270 nan 0.000 0.421 119 Y N 0.053 120.323 120.300 -0.050 0.000 2.181 119 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 119 Y C 1.904 177.755 175.900 -0.082 0.000 1.146 119 Y CA 0.951 59.011 58.100 -0.066 0.000 1.164 119 Y CB 0.128 38.538 38.460 -0.083 0.000 0.982 119 Y HN 0.128 nan 8.280 nan 0.000 0.515 120 L N 0.005 121.270 121.223 0.070 0.000 2.599 120 L HA -0.045 4.295 4.340 0.000 0.000 0.230 120 L C 0.238 177.110 176.870 0.003 0.000 1.141 120 L CA 0.512 55.346 54.840 -0.010 0.000 0.877 120 L CB -0.453 41.579 42.059 -0.046 0.000 1.009 120 L HN 0.237 nan 8.230 nan 0.000 0.447 121 E N 0.060 120.264 120.200 0.006 0.000 2.360 121 E HA -0.284 4.066 4.350 0.000 0.000 0.238 121 E C 1.161 177.765 176.600 0.006 0.000 1.186 121 E CA 0.216 56.616 56.400 0.000 0.000 0.719 121 E CB -1.638 28.062 29.700 0.001 0.000 1.236 121 E HN 0.684 nan 8.360 nan 0.000 0.386 122 G N 0.027 108.834 108.800 0.011 0.000 2.162 122 G HA2 -0.393 3.567 3.960 0.000 0.000 0.260 122 G HA3 -0.393 3.567 3.960 0.000 0.000 0.260 122 G C 0.285 175.203 174.900 0.029 0.000 0.976 122 G CA 0.593 45.704 45.100 0.019 0.000 0.655 122 G HN 0.321 nan 8.290 nan 0.000 0.533 123 R N 0.727 121.245 120.500 0.031 0.000 2.490 123 R HA 0.440 4.780 4.340 0.000 0.000 0.278 123 R C -2.054 174.295 176.300 0.081 0.000 1.069 123 R CA -1.485 54.643 56.100 0.047 0.000 1.080 123 R CB 0.306 30.631 30.300 0.042 0.000 1.030 123 R HN 0.131 nan 8.270 nan 0.000 0.491 124 P HA 0.016 nan 4.420 nan 0.000 0.271 124 P C -1.393 176.035 177.300 0.215 0.000 1.233 124 P CA 0.137 63.303 63.100 0.111 0.000 0.789 124 P CB 0.349 32.092 31.700 0.070 0.000 0.951 125 Y N -0.948 119.357 120.300 0.007 0.000 2.717 125 Y HA 0.478 5.028 4.550 0.000 0.000 0.345 125 Y C -1.763 174.138 175.900 0.001 0.000 1.187 125 Y CA -1.067 57.036 58.100 0.005 0.000 1.128 125 Y CB 0.716 39.183 38.460 0.012 0.000 1.360 125 Y HN 0.417 nan 8.280 nan 0.000 0.467 126 A N 4.868 127.172 122.820 -0.860 0.000 2.536 126 A HA 0.657 4.977 4.320 0.000 0.000 0.329 126 A C -3.004 174.201 177.584 -0.633 0.000 1.321 126 A CA -1.748 49.960 52.037 -0.548 0.000 0.804 126 A CB 0.001 18.758 19.000 -0.405 0.000 1.126 126 A HN 0.349 nan 8.150 nan 0.000 0.480 127 P HA 0.253 nan 4.420 nan 0.000 0.265 127 P C -0.248 177.127 177.300 0.124 0.000 1.222 127 P CA 0.328 63.534 63.100 0.177 0.000 0.767 127 P CB 0.780 32.661 31.700 0.302 0.000 0.801 128 V N 2.313 122.177 119.914 -0.082 0.000 2.962 128 V HA 0.777 4.897 4.120 0.000 0.000 0.313 128 V C -2.557 173.020 176.094 -0.861 0.000 1.099 128 V CA -3.009 58.991 62.300 -0.500 0.000 0.971 128 V CB 2.339 33.928 31.823 -0.389 0.000 1.028 128 V HN 0.242 nan 8.190 nan 0.000 0.430 129 P HA 0.197 nan 4.420 nan 0.000 0.275 129 P C -0.836 176.250 177.300 -0.357 0.000 1.266 129 P CA 0.023 62.567 63.100 -0.927 0.000 0.793 129 P CB 0.660 31.907 31.700 -0.753 0.000 1.074 130 D N 0.523 120.832 120.400 -0.151 0.000 2.383 130 D HA 0.042 4.682 4.640 0.000 0.000 0.252 130 D C -1.060 175.237 176.300 -0.004 0.000 1.166 130 D CA -1.719 52.251 54.000 -0.051 0.000 0.879 130 D CB 0.404 41.205 40.800 0.002 0.000 1.164 130 D HN 0.120 nan 8.370 nan 0.000 0.462 131 P HA -0.242 nan 4.420 nan 0.000 0.216 131 P C 0.855 178.237 177.300 0.136 0.000 1.157 131 P CA 1.257 64.409 63.100 0.087 0.000 0.880 131 P CB 0.252 31.981 31.700 0.049 0.000 0.791 132 E N -0.387 119.858 120.200 0.075 0.000 2.110 132 E HA -0.080 4.270 4.350 0.000 0.000 0.193 132 E C 2.241 178.881 176.600 0.066 0.000 0.988 132 E CA 0.773 57.209 56.400 0.059 0.000 0.804 132 E CB -0.872 28.849 29.700 0.034 0.000 0.745 132 E HN 0.141 nan 8.360 nan 0.000 0.458 133 V N 1.343 121.303 119.914 0.076 0.000 2.307 133 V HA -0.225 3.895 4.120 0.000 0.000 0.245 133 V C 2.173 178.337 176.094 0.115 0.000 1.045 133 V CA 1.672 64.018 62.300 0.077 0.000 1.024 133 V CB -0.660 31.207 31.823 0.073 0.000 0.651 133 V HN 0.148 nan 8.190 nan 0.000 0.449 134 F N 1.590 121.537 119.950 -0.005 0.000 2.091 134 F HA -0.244 4.283 4.527 0.000 0.000 0.299 134 F C 2.624 178.492 175.800 0.113 0.000 1.103 134 F CA 2.385 60.394 58.000 0.016 0.000 1.228 134 F CB -0.462 38.520 39.000 -0.030 0.000 0.984 134 F HN -0.042 nan 8.300 nan 0.000 0.477 135 R N 0.294 120.773 120.500 -0.035 0.000 2.092 135 R HA -0.103 4.237 4.340 0.000 0.000 0.231 135 R C 2.292 178.545 176.300 -0.079 0.000 1.119 135 R CA 1.163 57.201 56.100 -0.104 0.000 0.970 135 R CB -0.607 29.686 30.300 -0.011 0.000 0.864 135 R HN 0.409 nan 8.270 nan 0.000 0.440 136 A N 1.185 123.986 122.820 -0.032 0.000 1.898 136 A HA -0.112 4.208 4.320 0.000 0.000 0.216 136 A C 2.204 179.771 177.584 -0.029 0.000 1.181 136 A CA 1.067 53.089 52.037 -0.026 0.000 0.620 136 A CB -0.477 18.523 19.000 -0.000 0.000 0.819 136 A HN 0.320 nan 8.150 nan 0.000 0.442 137 L N -2.231 118.976 121.223 -0.026 0.000 2.083 137 L HA -0.194 4.146 4.340 0.000 0.000 0.209 137 L C 2.581 179.424 176.870 -0.044 0.000 1.083 137 L CA 1.249 56.070 54.840 -0.030 0.000 0.752 137 L CB -0.479 41.575 42.059 -0.010 0.000 0.899 137 L HN 0.714 nan 8.230 nan 0.000 0.433 138 W N 1.487 122.584 121.300 -0.338 0.000 2.388 138 W HA -0.116 4.544 4.660 0.000 0.000 0.294 138 W C 2.628 178.974 176.519 -0.289 0.000 1.212 138 W CA 1.236 58.354 57.345 -0.379 0.000 1.271 138 W CB -0.305 28.864 29.460 -0.485 0.000 1.126 138 W HN 0.027 nan 8.180 nan 0.000 0.535 139 R N -0.447 120.029 120.500 -0.041 0.000 2.062 139 R HA -0.108 4.232 4.340 0.000 0.000 0.229 139 R C 2.313 178.564 176.300 -0.081 0.000 1.128 139 R CA 1.091 57.123 56.100 -0.115 0.000 0.960 139 R CB -0.437 29.788 30.300 -0.124 0.000 0.855 139 R HN -0.144 nan 8.270 nan 0.000 0.432 140 R N 0.691 121.153 120.500 -0.064 0.000 2.091 140 R HA -0.068 4.272 4.340 0.000 0.000 0.238 140 R C 2.185 178.430 176.300 -0.092 0.000 1.136 140 R CA 1.615 57.678 56.100 -0.062 0.000 0.959 140 R CB -0.977 29.304 30.300 -0.032 0.000 0.856 140 R HN 0.258 nan 8.270 nan 0.000 0.437 141 A N 1.205 123.957 122.820 -0.113 0.000 1.917 141 A HA -0.211 4.109 4.320 0.000 0.000 0.219 141 A C 2.086 179.601 177.584 -0.114 0.000 1.182 141 A CA 1.746 53.682 52.037 -0.169 0.000 0.633 141 A CB -0.359 18.345 19.000 -0.494 0.000 0.819 141 A HN 0.416 nan 8.150 nan 0.000 0.448 142 E N -0.598 119.563 120.200 -0.065 0.000 2.046 142 E HA -0.008 4.342 4.350 0.000 0.000 0.190 142 E C 2.361 178.947 176.600 -0.024 0.000 0.982 142 E CA 0.747 57.182 56.400 0.057 0.000 0.800 142 E CB -0.282 29.450 29.700 0.054 0.000 0.756 142 E HN 0.594 nan 8.360 nan 0.000 0.449 143 A N 1.099 123.878 122.820 -0.069 0.000 1.978 143 A HA -0.151 4.169 4.320 0.000 0.000 0.220 143 A C 2.064 179.570 177.584 -0.130 0.000 1.170 143 A CA 1.103 53.091 52.037 -0.082 0.000 0.636 143 A CB -0.467 18.488 19.000 -0.075 0.000 0.810 143 A HN 0.154 nan 8.150 nan 0.000 0.448 144 L N -1.389 119.698 121.223 -0.226 0.000 2.558 144 L HA 0.176 4.516 4.340 0.000 0.000 0.225 144 L C 1.571 178.133 176.870 -0.513 0.000 1.128 144 L CA 0.462 55.027 54.840 -0.459 0.000 0.868 144 L CB -0.184 41.410 42.059 -0.774 0.000 1.006 144 L HN 0.574 nan 8.230 nan 0.000 0.454 145 G N -0.106 108.564 108.800 -0.217 0.000 2.221 145 G HA2 -0.317 3.643 3.960 0.000 0.000 0.265 145 G HA3 -0.317 3.643 3.960 0.000 0.000 0.265 145 G C -0.120 174.862 174.900 0.136 0.000 1.041 145 G CA -0.236 44.844 45.100 -0.033 0.000 0.807 145 G HN 0.420 nan 8.290 nan 0.000 0.502 146 Y N 0.629 121.011 120.300 0.136 0.000 2.331 146 Y HA 0.391 4.941 4.550 0.000 0.000 0.338 146 Y C -1.451 174.600 175.900 0.252 0.000 0.976 146 Y CA -2.630 55.558 58.100 0.148 0.000 1.137 146 Y CB 1.698 40.229 38.460 0.119 0.000 1.172 146 Y HN 0.061 nan 8.280 nan 0.000 0.478 147 P HA -0.025 nan 4.420 nan 0.000 0.268 147 P C -0.946 176.490 177.300 0.226 0.000 1.208 147 P CA 0.783 63.987 63.100 0.173 0.000 0.777 147 P CB 0.794 32.539 31.700 0.076 0.000 0.875 148 H N -0.765 118.348 119.070 0.071 0.000 2.987 148 H HA 0.478 5.034 4.556 0.000 0.000 0.316 148 H C -0.887 174.433 175.328 -0.013 0.000 1.380 148 H CA -1.003 55.064 56.048 0.031 0.000 1.160 148 H CB 0.811 30.595 29.762 0.037 0.000 1.865 148 H HN 0.242 nan 8.280 nan 0.000 0.521 149 R N 0.974 121.491 120.500 0.028 0.000 2.637 149 R HA 0.569 4.909 4.340 0.000 0.000 0.291 149 R C -0.819 175.443 176.300 -0.063 0.000 0.963 149 R CA -1.131 54.940 56.100 -0.048 0.000 0.901 149 R CB 2.533 32.815 30.300 -0.031 0.000 1.160 149 R HN 0.419 nan 8.270 nan 0.000 0.457 150 V N 1.715 121.531 119.914 -0.164 0.000 2.409 150 V HA 0.837 4.957 4.120 0.000 0.000 0.291 150 V C 0.520 176.534 176.094 -0.133 0.000 1.020 150 V CA -0.362 61.784 62.300 -0.257 0.000 0.848 150 V CB 1.447 32.813 31.823 -0.762 0.000 0.990 150 V HN 1.010 nan 8.190 nan 0.000 0.430 151 G N 3.640 112.403 108.800 -0.061 0.000 2.348 151 G HA2 0.421 4.381 3.960 0.000 0.000 0.296 151 G HA3 0.421 4.381 3.960 0.000 0.000 0.296 151 G C -1.712 173.156 174.900 -0.054 0.000 1.258 151 G CA -0.951 44.116 45.100 -0.055 0.000 0.868 151 G HN 0.532 nan 8.290 nan 0.000 0.488 152 L N 0.687 121.874 121.223 -0.059 0.000 2.350 152 L HA 0.657 4.997 4.340 0.000 0.000 0.275 152 L C 0.694 177.496 176.870 -0.113 0.000 1.099 152 L CA -0.853 53.941 54.840 -0.077 0.000 0.808 152 L CB 1.387 43.403 42.059 -0.072 0.000 1.149 152 L HN 0.633 nan 8.230 nan 0.000 0.442 153 V N -0.198 119.630 119.914 -0.143 0.000 3.126 153 V HA 0.968 5.088 4.120 0.000 0.000 0.314 153 V C -0.466 175.415 176.094 -0.355 0.000 1.138 153 V CA -0.842 61.317 62.300 -0.234 0.000 1.034 153 V CB 1.812 33.541 31.823 -0.155 0.000 1.075 153 V HN 0.794 nan 8.190 nan 0.000 0.442 154 A N 0.876 123.363 122.820 -0.556 0.000 2.343 154 A HA 0.790 5.110 4.320 0.000 0.000 0.308 154 A C -0.149 177.194 177.584 -0.402 0.000 1.092 154 A CA -0.449 51.203 52.037 -0.642 0.000 0.751 154 A CB 1.338 19.597 19.000 -1.234 0.000 1.203 154 A HN 0.950 nan 8.150 nan 0.000 0.452 155 S N 2.126 117.664 115.700 -0.270 0.000 2.411 155 S HA 0.417 4.887 4.470 0.000 0.000 0.294 155 S C 0.062 174.601 174.600 -0.101 0.000 1.115 155 S CA -0.463 57.641 58.200 -0.160 0.000 1.071 155 S CB 0.360 63.466 63.200 -0.157 0.000 0.967 155 S HN 0.800 nan 8.310 nan 0.000 0.488 156 E N 2.086 122.269 120.200 -0.027 0.000 2.299 156 E HA 0.519 4.869 4.350 0.000 0.000 0.260 156 E C -0.765 175.846 176.600 0.017 0.000 0.944 156 E CA -0.874 55.533 56.400 0.011 0.000 0.815 156 E CB 0.878 30.620 29.700 0.071 0.000 1.252 156 E HN 0.181 nan 8.360 nan 0.000 0.418 157 D N -0.108 120.307 120.400 0.024 0.000 2.394 157 D HA 0.164 4.804 4.640 0.000 0.000 0.226 157 D C -0.075 176.258 176.300 0.055 0.000 0.990 157 D CA 0.553 54.572 54.000 0.032 0.000 0.902 157 D CB 0.506 41.321 40.800 0.026 0.000 1.038 157 D HN 0.494 nan 8.370 nan 0.000 0.499 158 A N 0.545 123.395 122.820 0.050 0.000 2.341 158 A HA 0.270 4.590 4.320 0.000 0.000 0.326 158 A C 0.475 178.089 177.584 0.050 0.000 1.402 158 A CA -0.533 51.547 52.037 0.072 0.000 0.957 158 A CB -0.361 18.674 19.000 0.060 0.000 1.151 158 A HN 0.075 nan 8.150 nan 0.000 0.533 159 F N 2.535 122.438 119.950 -0.079 0.000 2.095 159 F HA -0.201 4.326 4.527 0.000 0.000 0.298 159 F C 1.140 176.739 175.800 -0.334 0.000 1.104 159 F CA 2.098 59.954 58.000 -0.239 0.000 1.232 159 F CB -0.052 38.739 39.000 -0.348 0.000 0.987 159 F HN 0.690 nan 8.300 nan 0.000 0.475 160 Y N -0.500 119.911 120.300 0.184 0.000 2.462 160 Y HA 0.298 4.848 4.550 0.000 0.000 0.293 160 Y C 1.744 177.637 175.900 -0.012 0.000 1.195 160 Y CA 0.068 58.216 58.100 0.080 0.000 1.276 160 Y CB -0.493 38.050 38.460 0.138 0.000 1.082 160 Y HN 0.160 nan 8.280 nan 0.000 0.514 161 A N -0.708 122.138 122.820 0.044 0.000 1.881 161 A HA 0.027 4.347 4.320 0.000 0.000 0.210 161 A C 1.305 178.856 177.584 -0.054 0.000 1.239 161 A CA 0.369 52.416 52.037 0.017 0.000 0.629 161 A CB -0.733 18.280 19.000 0.022 0.000 0.906 161 A HN 0.156 nan 8.150 nan 0.000 0.460 162 T N 2.542 117.008 114.554 -0.147 0.000 2.822 162 T HA 0.323 4.673 4.350 0.000 0.000 0.288 162 T C 0.521 175.087 174.700 -0.223 0.000 0.991 162 T CA 0.857 62.817 62.100 -0.233 0.000 1.176 162 T CB -0.113 68.467 68.868 -0.480 0.000 0.951 162 T HN 0.657 nan 8.240 nan 0.000 0.526 163 T N 1.511 115.977 114.554 -0.147 0.000 2.944 163 T HA 0.415 4.765 4.350 0.000 0.000 0.284 163 T C -1.975 172.651 174.700 -0.124 0.000 1.010 163 T CA -2.344 59.690 62.100 -0.110 0.000 1.025 163 T CB 1.466 70.302 68.868 -0.053 0.000 1.079 163 T HN 0.086 nan 8.240 nan 0.000 0.516 164 P HA -0.044 nan 4.420 nan 0.000 0.219 164 P C 0.998 178.277 177.300 -0.036 0.000 1.146 164 P CA 0.979 64.037 63.100 -0.071 0.000 0.808 164 P CB 0.080 31.751 31.700 -0.048 0.000 0.779 165 E N -0.240 119.943 120.200 -0.028 0.000 2.072 165 E HA -0.150 4.200 4.350 0.000 0.000 0.190 165 E C 1.908 178.512 176.600 0.008 0.000 0.982 165 E CA 1.052 57.445 56.400 -0.011 0.000 0.803 165 E CB -0.731 28.960 29.700 -0.014 0.000 0.755 165 E HN 0.412 nan 8.360 nan 0.000 0.453 166 E N 0.724 120.928 120.200 0.007 0.000 2.110 166 E HA -0.160 4.190 4.350 0.000 0.000 0.193 166 E C 2.094 178.809 176.600 0.191 0.000 0.988 166 E CA 0.947 57.386 56.400 0.065 0.000 0.804 166 E CB -0.197 29.537 29.700 0.058 0.000 0.745 166 E HN 0.268 nan 8.360 nan 0.000 0.458 167 A N 1.760 124.622 122.820 0.071 0.000 1.877 167 A HA -0.177 4.143 4.320 0.000 0.000 0.216 167 A C 2.115 179.889 177.584 0.316 0.000 1.186 167 A CA 1.280 53.413 52.037 0.160 0.000 0.620 167 A CB -0.381 18.561 19.000 -0.096 0.000 0.822 167 A HN 0.060 nan 8.150 nan 0.000 0.443 168 R N -0.600 119.991 120.500 0.151 0.000 2.148 168 R HA -0.013 4.327 4.340 0.000 0.000 0.227 168 R C 2.385 178.743 176.300 0.096 0.000 1.103 168 R CA 0.948 57.116 56.100 0.113 0.000 0.983 168 R CB -0.375 29.952 30.300 0.045 0.000 0.874 168 R HN 0.530 nan 8.270 nan 0.000 0.451 169 A N 0.163 123.032 122.820 0.083 0.000 1.898 169 A HA -0.164 4.156 4.320 0.000 0.000 0.216 169 A C 1.647 179.252 177.584 0.035 0.000 1.181 169 A CA 0.902 52.927 52.037 -0.019 0.000 0.620 169 A CB -0.776 18.180 19.000 -0.074 0.000 0.819 169 A HN 0.453 nan 8.150 nan 0.000 0.442 170 W N -0.258 121.166 121.300 0.207 0.000 2.465 170 W HA 0.010 4.670 4.660 0.000 0.000 0.268 170 W C 2.588 179.216 176.519 0.182 0.000 1.242 170 W CA 0.936 58.466 57.345 0.308 0.000 1.248 170 W CB 0.087 29.777 29.460 0.384 0.000 1.118 170 W HN 0.416 nan 8.180 nan 0.000 0.587 171 A N 0.531 123.547 122.820 0.326 0.000 2.019 171 A HA -0.177 4.143 4.320 0.000 0.000 0.219 171 A C 1.904 179.533 177.584 0.075 0.000 1.164 171 A CA 1.259 53.402 52.037 0.177 0.000 0.644 171 A CB -0.560 18.515 19.000 0.125 0.000 0.805 171 A HN 0.323 nan 8.150 nan 0.000 0.449 172 R N -1.827 118.649 120.500 -0.041 0.000 2.148 172 R HA -0.114 4.226 4.340 0.000 0.000 0.227 172 R C 0.831 177.008 176.300 -0.205 0.000 1.103 172 R CA 1.334 57.316 56.100 -0.197 0.000 0.983 172 R CB -0.337 29.728 30.300 -0.392 0.000 0.874 172 R HN 0.659 nan 8.270 nan 0.000 0.451 173 Y N -0.478 119.869 120.300 0.078 0.000 2.461 173 Y HA 0.229 4.779 4.550 0.000 0.000 0.277 173 Y C 1.529 177.483 175.900 0.090 0.000 1.182 173 Y CA 0.380 58.534 58.100 0.089 0.000 1.276 173 Y CB 0.572 39.124 38.460 0.153 0.000 1.087 173 Y HN 0.263 nan 8.280 nan 0.000 0.519 174 G N -0.510 108.398 108.800 0.179 0.000 2.159 174 G HA2 -0.247 3.713 3.960 0.000 0.000 0.227 174 G HA3 -0.247 3.713 3.960 0.000 0.000 0.227 174 G C -0.209 174.735 174.900 0.073 0.000 0.986 174 G CA -0.020 45.143 45.100 0.104 0.000 0.651 174 G HN 0.072 nan 8.290 nan 0.000 0.523 175 V N 2.109 122.089 119.914 0.110 0.000 2.439 175 V HA 0.303 4.423 4.120 0.000 0.000 0.271 175 V C 1.860 177.936 176.094 -0.030 0.000 1.040 175 V CA 0.315 62.598 62.300 -0.027 0.000 1.002 175 V CB 1.167 32.928 31.823 -0.103 0.000 1.000 175 V HN 0.322 nan 8.190 nan 0.000 0.477 176 L N 4.166 125.347 121.223 -0.071 0.000 2.209 176 L HA 0.390 4.730 4.340 0.000 0.000 0.207 176 L C 0.958 177.811 176.870 -0.029 0.000 1.094 176 L CA 1.086 55.907 54.840 -0.031 0.000 0.790 176 L CB -0.025 42.014 42.059 -0.032 0.000 0.932 176 L HN 0.778 nan 8.230 nan 0.000 0.447 177 A N -1.348 121.403 122.820 -0.115 0.000 2.601 177 A HA 0.638 4.958 4.320 0.000 0.000 0.291 177 A C -1.853 175.590 177.584 -0.235 0.000 1.075 177 A CA -0.509 51.498 52.037 -0.052 0.000 0.671 177 A CB 0.778 19.774 19.000 -0.007 0.000 1.277 177 A HN -0.083 nan 8.150 nan 0.000 0.417 178 F N 0.791 120.677 119.950 -0.108 0.000 2.443 178 F HA 0.630 5.157 4.527 0.000 0.000 0.335 178 F C 0.604 176.337 175.800 -0.113 0.000 1.104 178 F CA 0.046 57.958 58.000 -0.145 0.000 1.013 178 F CB 2.172 41.060 39.000 -0.186 0.000 1.136 178 F HN 0.806 nan 8.300 nan 0.000 0.470 179 E N 0.892 121.101 120.200 0.015 0.000 2.442 179 E HA 0.630 4.980 4.350 0.000 0.000 0.271 179 E C -1.122 175.472 176.600 -0.009 0.000 1.002 179 E CA -0.869 55.535 56.400 0.007 0.000 0.864 179 E CB 1.634 31.312 29.700 -0.037 0.000 1.573 179 E HN 0.494 nan 8.360 nan 0.000 0.456 180 M N 0.106 119.698 119.600 -0.013 0.000 2.875 180 M HA 0.373 4.853 4.480 0.000 0.000 0.403 180 M C -0.595 175.671 176.300 -0.056 0.000 1.304 180 M CA 0.177 55.465 55.300 -0.021 0.000 0.854 180 M CB 0.616 33.229 32.600 0.023 0.000 1.415 180 M HN 0.594 nan 8.290 nan 0.000 0.505 181 E N -0.303 119.836 120.200 -0.102 0.000 2.652 181 E HA 0.288 4.638 4.350 0.000 0.000 0.197 181 E C 1.731 178.197 176.600 -0.224 0.000 0.936 181 E CA 0.583 56.908 56.400 -0.125 0.000 1.638 181 E CB 0.092 29.735 29.700 -0.096 0.000 1.884 181 E HN 0.337 nan 8.360 nan 0.000 1.005 182 A N 1.470 124.095 122.820 -0.325 0.000 1.869 182 A HA -0.313 4.007 4.320 0.000 0.000 0.218 182 A C 2.266 179.376 177.584 -0.791 0.000 1.203 182 A CA 2.925 54.559 52.037 -0.673 0.000 0.638 182 A CB -1.292 17.295 19.000 -0.688 0.000 0.831 182 A HN 0.334 nan 8.150 nan 0.000 0.450 183 S N 0.425 115.860 115.700 -0.443 0.000 2.381 183 S HA -0.219 4.251 4.470 0.000 0.000 0.230 183 S C 2.078 176.607 174.600 -0.117 0.000 1.052 183 S CA 2.228 60.302 58.200 -0.211 0.000 1.068 183 S CB -1.076 62.069 63.200 -0.091 0.000 0.918 183 S HN 1.252 nan 8.310 nan 0.000 0.448 184 A N 1.476 124.222 122.820 -0.122 0.000 1.969 184 A HA 0.184 4.504 4.320 0.000 0.000 0.218 184 A C 2.231 179.760 177.584 -0.091 0.000 1.169 184 A CA 1.363 53.358 52.037 -0.071 0.000 0.635 184 A CB -0.761 18.224 19.000 -0.025 0.000 0.810 184 A HN 0.547 nan 8.150 nan 0.000 0.445 185 L N -0.803 120.332 121.223 -0.147 0.000 2.017 185 L HA -0.074 4.266 4.340 0.000 0.000 0.208 185 L C 2.239 179.171 176.870 0.104 0.000 1.073 185 L CA 1.885 56.680 54.840 -0.074 0.000 0.745 185 L CB -0.747 41.223 42.059 -0.147 0.000 0.894 185 L HN 0.468 nan 8.230 nan 0.000 0.432 186 F N -1.448 118.495 119.950 -0.010 0.000 2.102 186 F HA -0.242 4.285 4.527 0.000 0.000 0.298 186 F C 2.365 178.183 175.800 0.030 0.000 1.105 186 F CA 0.672 58.678 58.000 0.009 0.000 1.239 186 F CB -0.387 38.620 39.000 0.012 0.000 0.991 186 F HN 0.237 nan 8.300 nan 0.000 0.474 187 L N 0.949 122.301 121.223 0.214 0.000 1.970 187 L HA -0.210 4.130 4.340 0.000 0.000 0.212 187 L C 2.079 178.899 176.870 -0.082 0.000 1.071 187 L CA 1.749 56.617 54.840 0.047 0.000 0.751 187 L CB -0.932 41.061 42.059 -0.110 0.000 0.889 187 L HN 0.079 nan 8.230 nan 0.000 0.432 188 L N -0.407 120.728 121.223 -0.147 0.000 2.187 188 L HA -0.150 4.190 4.340 0.000 0.000 0.213 188 L C 2.501 179.328 176.870 -0.070 0.000 1.100 188 L CA 1.064 55.790 54.840 -0.191 0.000 0.765 188 L CB -1.349 40.588 42.059 -0.204 0.000 0.904 188 L HN 0.526 nan 8.230 nan 0.000 0.437 189 G N -0.368 108.439 108.800 0.011 0.000 2.418 189 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 189 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 189 G C 1.772 176.684 174.900 0.019 0.000 1.158 189 G CA 0.317 45.440 45.100 0.038 0.000 0.771 189 G HN 0.154 nan 8.290 nan 0.000 0.545 190 R N -0.197 120.320 120.500 0.028 0.000 2.073 190 R HA 0.204 4.544 4.340 0.000 0.000 0.229 190 R C 2.696 178.989 176.300 -0.011 0.000 1.120 190 R CA 0.739 56.855 56.100 0.027 0.000 0.967 190 R CB -0.787 29.563 30.300 0.084 0.000 0.862 190 R HN 0.415 nan 8.270 nan 0.000 0.436 191 M N 0.350 119.916 119.600 -0.057 0.000 2.175 191 M HA -0.100 4.380 4.480 0.000 0.000 0.264 191 M C 1.324 177.591 176.300 -0.055 0.000 1.063 191 M CA 1.526 56.778 55.300 -0.080 0.000 1.119 191 M CB 0.004 32.508 32.600 -0.161 0.000 1.377 191 M HN -0.137 nan 8.290 nan 0.000 0.415 192 R N -0.026 120.443 120.500 -0.051 0.000 2.393 192 R HA 0.257 4.597 4.340 0.000 0.000 0.244 192 R C 0.765 177.059 176.300 -0.011 0.000 0.920 192 R CA 0.374 56.456 56.100 -0.030 0.000 1.076 192 R CB -0.567 29.713 30.300 -0.033 0.000 1.119 192 R HN 0.515 nan 8.270 nan 0.000 0.524 193 G N 1.539 110.335 108.800 -0.006 0.000 2.295 193 G HA2 -0.261 3.699 3.960 0.000 0.000 0.287 193 G HA3 -0.261 3.699 3.960 0.000 0.000 0.287 193 G C 0.124 175.029 174.900 0.008 0.000 1.055 193 G CA 0.600 45.701 45.100 0.003 0.000 0.922 193 G HN 0.264 nan 8.290 nan 0.000 0.503 194 V N -3.759 116.162 119.914 0.012 0.000 2.769 194 V HA 0.822 4.942 4.120 0.000 0.000 0.312 194 V C 0.410 176.521 176.094 0.027 0.000 1.061 194 V CA -2.042 60.270 62.300 0.019 0.000 0.931 194 V CB 1.673 33.508 31.823 0.020 0.000 1.010 194 V HN 0.348 nan 8.190 nan 0.000 0.433 195 R N 2.123 122.641 120.500 0.030 0.000 2.347 195 R HA 0.604 4.944 4.340 0.000 0.000 0.304 195 R C 0.152 176.484 176.300 0.053 0.000 1.072 195 R CA 0.277 56.398 56.100 0.035 0.000 0.980 195 R CB 1.029 31.348 30.300 0.032 0.000 0.986 195 R HN 1.064 nan 8.270 nan 0.000 0.448 196 T N -0.958 113.635 114.554 0.065 0.000 2.903 196 T HA 0.798 5.148 4.350 0.000 0.000 0.299 196 T C -0.065 174.711 174.700 0.126 0.000 1.093 196 T CA -0.868 61.303 62.100 0.117 0.000 1.002 196 T CB 2.446 71.426 68.868 0.187 0.000 1.127 196 T HN 0.628 nan 8.240 nan 0.000 0.488 197 G N -0.453 108.466 108.800 0.198 0.000 2.682 197 G HA2 0.839 4.799 3.960 0.000 0.000 0.290 197 G HA3 0.839 4.799 3.960 0.000 0.000 0.290 197 G C -1.666 173.430 174.900 0.327 0.000 1.425 197 G CA -0.614 44.622 45.100 0.227 0.000 0.807 197 G HN 1.296 nan 8.290 nan 0.000 0.482 198 A N -0.147 122.876 122.820 0.337 0.000 2.459 198 A HA 0.772 5.092 4.320 0.000 0.000 0.296 198 A C -1.415 176.270 177.584 0.167 0.000 1.039 198 A CA -0.480 51.704 52.037 0.246 0.000 0.698 198 A CB 1.442 20.604 19.000 0.270 0.000 1.261 198 A HN 1.345 nan 8.150 nan 0.000 0.405 199 I N 2.620 123.245 120.570 0.091 0.000 2.533 199 I HA 0.711 4.881 4.170 0.000 0.000 0.290 199 I C -1.784 174.354 176.117 0.036 0.000 1.056 199 I CA -1.104 60.233 61.300 0.061 0.000 1.057 199 I CB 1.542 39.567 38.000 0.041 0.000 1.240 199 I HN 0.654 nan 8.210 nan 0.000 0.423 200 L N 6.993 128.234 121.223 0.030 0.000 2.354 200 L HA 0.844 5.184 4.340 0.000 0.000 0.264 200 L C -0.504 176.374 176.870 0.013 0.000 1.008 200 L CA -0.670 54.179 54.840 0.015 0.000 0.819 200 L CB 1.945 44.008 42.059 0.007 0.000 1.339 200 L HN 0.625 nan 8.230 nan 0.000 0.420 201 A N 1.463 124.285 122.820 0.005 0.000 2.291 201 A HA 0.671 4.991 4.320 0.000 0.000 0.311 201 A C -0.515 177.069 177.584 -0.001 0.000 1.224 201 A CA -0.588 51.449 52.037 0.000 0.000 0.821 201 A CB 0.951 19.944 19.000 -0.011 0.000 1.172 201 A HN 0.394 nan 8.150 nan 0.000 0.494 202 V N 3.329 123.245 119.914 0.003 0.000 2.493 202 V HA 0.072 4.192 4.120 0.000 0.000 0.292 202 V C 1.395 177.490 176.094 0.001 0.000 1.016 202 V CA 1.347 63.650 62.300 0.006 0.000 1.097 202 V CB 0.586 32.414 31.823 0.008 0.000 0.947 202 V HN 1.100 nan 8.190 nan 0.000 0.479 203 S N 2.651 118.354 115.700 0.006 0.000 2.540 203 S HA 0.230 4.700 4.470 0.000 0.000 0.222 203 S C 0.284 174.890 174.600 0.009 0.000 1.008 203 S CA 0.059 58.260 58.200 0.001 0.000 0.939 203 S CB -0.176 63.024 63.200 -0.001 0.000 0.865 203 S HN 1.019 nan 8.310 nan 0.000 0.499 204 N N -0.146 118.563 118.700 0.015 0.000 3.348 204 N HA 0.322 5.062 4.740 0.000 0.000 0.233 204 N C -1.783 173.732 175.510 0.008 0.000 1.440 204 N CA -1.086 51.973 53.050 0.015 0.000 0.887 204 N CB 0.688 39.193 38.487 0.029 0.000 1.410 204 N HN -0.013 nan 8.380 nan 0.000 0.502 205 R N 0.392 120.892 120.500 0.000 0.000 2.474 205 R HA 0.453 4.793 4.340 0.000 0.000 0.295 205 R C -0.056 176.222 176.300 -0.035 0.000 0.980 205 R CA -1.041 55.056 56.100 -0.006 0.000 0.934 205 R CB 1.052 31.351 30.300 -0.002 0.000 1.101 205 R HN 0.505 nan 8.270 nan 0.000 0.469 206 I N 2.358 122.893 120.570 -0.060 0.000 2.741 206 I HA -0.121 4.049 4.170 0.000 0.000 0.288 206 I C 1.405 177.451 176.117 -0.117 0.000 1.192 206 I CA 1.636 62.850 61.300 -0.143 0.000 1.426 206 I CB 0.345 38.225 38.000 -0.200 0.000 1.367 206 I HN 1.098 nan 8.210 nan 0.000 0.563 207 G N 5.311 114.031 108.800 -0.132 0.000 2.201 207 G HA2 -0.180 3.780 3.960 0.000 0.000 0.212 207 G HA3 -0.180 3.780 3.960 0.000 0.000 0.212 207 G C 0.049 174.937 174.900 -0.019 0.000 0.994 207 G CA -0.489 44.568 45.100 -0.071 0.000 0.644 207 G HN 0.545 nan 8.290 nan 0.000 0.508 208 D N 1.226 121.618 120.400 -0.012 0.000 2.424 208 D HA 0.408 5.048 4.640 0.000 0.000 0.244 208 D C -0.642 175.689 176.300 0.053 0.000 1.134 208 D CA -0.958 53.053 54.000 0.018 0.000 0.881 208 D CB 1.311 42.121 40.800 0.016 0.000 1.191 208 D HN 0.118 nan 8.370 nan 0.000 0.445 209 P HA -0.063 nan 4.420 nan 0.000 0.217 209 P C -0.101 177.248 177.300 0.081 0.000 1.150 209 P CA 1.121 64.267 63.100 0.076 0.000 0.832 209 P CB 0.490 32.220 31.700 0.050 0.000 0.787 210 E N -1.762 118.471 120.200 0.055 0.000 2.404 210 E HA 0.466 4.816 4.350 0.000 0.000 0.264 210 E C -0.395 176.228 176.600 0.037 0.000 0.946 210 E CA -1.014 55.413 56.400 0.044 0.000 0.806 210 E CB 1.119 30.834 29.700 0.024 0.000 1.334 210 E HN -0.141 nan 8.360 nan 0.000 0.429 211 L N 0.764 122.001 121.223 0.023 0.000 2.469 211 L HA 0.526 4.866 4.340 0.000 0.000 0.253 211 L C 0.453 177.324 176.870 0.002 0.000 1.143 211 L CA -0.855 53.994 54.840 0.015 0.000 0.804 211 L CB 0.525 42.584 42.059 0.001 0.000 1.214 211 L HN 0.597 nan 8.230 nan 0.000 0.476 212 A N 1.166 123.983 122.820 -0.004 0.000 2.366 212 A HA 0.398 4.718 4.320 0.000 0.000 0.249 212 A C -2.177 175.395 177.584 -0.019 0.000 1.084 212 A CA -1.022 51.009 52.037 -0.010 0.000 0.794 212 A CB -0.671 18.322 19.000 -0.012 0.000 1.034 212 A HN 0.509 nan 8.150 nan 0.000 0.491 213 P HA 0.134 nan 4.420 nan 0.000 0.267 213 P C -2.175 175.104 177.300 -0.036 0.000 1.209 213 P CA -0.917 62.168 63.100 -0.024 0.000 0.763 213 P CB 0.283 31.972 31.700 -0.017 0.000 0.816 214 P HA -0.305 nan 4.420 nan 0.000 0.224 214 P C 1.544 178.803 177.300 -0.070 0.000 1.153 214 P CA 1.910 64.969 63.100 -0.067 0.000 0.947 214 P CB 0.045 31.706 31.700 -0.064 0.000 0.790 215 E N -0.552 119.618 120.200 -0.049 0.000 2.023 215 E HA -0.159 4.191 4.350 0.000 0.000 0.196 215 E C 1.883 178.458 176.600 -0.041 0.000 1.003 215 E CA 1.539 57.914 56.400 -0.042 0.000 0.809 215 E CB -1.238 28.448 29.700 -0.024 0.000 0.755 215 E HN -0.060 nan 8.360 nan 0.000 0.449 216 V N 0.805 120.700 119.914 -0.033 0.000 2.278 216 V HA -0.283 3.837 4.120 0.000 0.000 0.251 216 V C 2.531 178.602 176.094 -0.039 0.000 1.062 216 V CA 2.007 64.289 62.300 -0.029 0.000 1.038 216 V CB -0.767 31.043 31.823 -0.022 0.000 0.646 216 V HN 0.337 nan 8.190 nan 0.000 0.447 217 L N -0.292 120.901 121.223 -0.050 0.000 2.072 217 L HA -0.087 4.253 4.340 0.000 0.000 0.205 217 L C 2.424 179.243 176.870 -0.086 0.000 1.079 217 L CA 1.964 56.767 54.840 -0.061 0.000 0.752 217 L CB -0.780 41.240 42.059 -0.065 0.000 0.906 217 L HN 0.323 nan 8.230 nan 0.000 0.436 218 Q N -0.027 119.708 119.800 -0.109 0.000 2.135 218 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 218 Q C 2.143 178.094 176.000 -0.081 0.000 0.981 218 Q CA 2.064 57.774 55.803 -0.154 0.000 0.856 218 Q CB -0.253 28.382 28.738 -0.171 0.000 0.902 218 Q HN 0.601 nan 8.270 nan 0.000 0.425 219 E N -1.005 119.166 120.200 -0.048 0.000 2.072 219 E HA -0.076 4.274 4.350 0.000 0.000 0.191 219 E C 1.805 178.370 176.600 -0.059 0.000 0.985 219 E CA 1.644 58.025 56.400 -0.032 0.000 0.801 219 E CB -0.930 28.745 29.700 -0.041 0.000 0.750 219 E HN 0.430 nan 8.360 nan 0.000 0.452 220 G N -0.014 108.749 108.800 -0.063 0.000 2.422 220 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 220 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 220 G C 1.696 176.573 174.900 -0.038 0.000 1.146 220 G CA 1.017 46.079 45.100 -0.063 0.000 0.769 220 G HN 0.258 nan 8.290 nan 0.000 0.547 221 V N 0.617 120.510 119.914 -0.034 0.000 2.358 221 V HA -0.114 4.006 4.120 0.000 0.000 0.246 221 V C 2.746 178.900 176.094 0.101 0.000 1.047 221 V CA 1.944 64.238 62.300 -0.009 0.000 1.035 221 V CB -0.461 31.303 31.823 -0.097 0.000 0.658 221 V HN 0.386 nan 8.190 nan 0.000 0.452 222 R N 0.235 120.840 120.500 0.175 0.000 2.073 222 R HA -0.160 4.180 4.340 0.000 0.000 0.234 222 R C 2.575 179.022 176.300 0.245 0.000 1.134 222 R CA 1.642 57.994 56.100 0.420 0.000 0.952 222 R CB -0.188 30.366 30.300 0.425 0.000 0.850 222 R HN 0.431 nan 8.270 nan 0.000 0.433 223 R N 0.226 120.752 120.500 0.043 0.000 2.083 223 R HA -0.175 4.165 4.340 0.000 0.000 0.237 223 R C 2.456 178.797 176.300 0.068 0.000 1.137 223 R CA 1.963 58.018 56.100 -0.075 0.000 0.951 223 R CB -0.502 29.517 30.300 -0.468 0.000 0.851 223 R HN 0.369 nan 8.270 nan 0.000 0.434 224 M N 0.869 120.485 119.600 0.027 0.000 2.065 224 M HA -0.190 4.290 4.480 0.000 0.000 0.259 224 M C 2.024 178.310 176.300 -0.023 0.000 1.069 224 M CA 1.832 57.145 55.300 0.022 0.000 1.110 224 M CB -0.068 32.538 32.600 0.009 0.000 1.328 224 M HN -0.018 nan 8.290 nan 0.000 0.405 225 V N 0.771 120.636 119.914 -0.081 0.000 2.343 225 V HA -0.281 3.839 4.120 0.000 0.000 0.247 225 V C 2.338 178.207 176.094 -0.375 0.000 1.051 225 V CA 2.401 64.519 62.300 -0.304 0.000 1.036 225 V CB -1.085 30.396 31.823 -0.569 0.000 0.654 225 V HN 0.636 nan 8.190 nan 0.000 0.451 226 E N 0.096 120.198 120.200 -0.163 0.000 2.077 226 E HA -0.193 4.157 4.350 0.000 0.000 0.193 226 E C 2.183 178.800 176.600 0.028 0.000 0.989 226 E CA 1.655 58.077 56.400 0.036 0.000 0.800 226 E CB -0.012 29.895 29.700 0.345 0.000 0.746 226 E HN 0.428 nan 8.360 nan 0.000 0.452 227 V N 1.240 121.196 119.914 0.069 0.000 2.307 227 V HA -0.253 3.867 4.120 0.000 0.000 0.245 227 V C 2.487 178.569 176.094 -0.020 0.000 1.045 227 V CA 1.754 64.083 62.300 0.048 0.000 1.024 227 V CB -0.802 31.066 31.823 0.075 0.000 0.651 227 V HN 0.453 nan 8.190 nan 0.000 0.449 228 A N -0.070 122.714 122.820 -0.060 0.000 1.883 228 A HA -0.194 4.126 4.320 0.000 0.000 0.217 228 A C 2.221 179.737 177.584 -0.113 0.000 1.186 228 A CA 2.007 53.998 52.037 -0.075 0.000 0.624 228 A CB -0.624 18.322 19.000 -0.090 0.000 0.822 228 A HN 0.498 nan 8.150 nan 0.000 0.444 229 L N -0.705 120.382 121.223 -0.228 0.000 2.046 229 L HA -0.175 4.165 4.340 0.000 0.000 0.208 229 L C 2.638 179.428 176.870 -0.132 0.000 1.077 229 L CA 1.304 55.946 54.840 -0.331 0.000 0.747 229 L CB -0.545 40.998 42.059 -0.860 0.000 0.896 229 L HN 0.356 nan 8.230 nan 0.000 0.432 230 E N 0.117 120.291 120.200 -0.044 0.000 2.150 230 E HA -0.159 4.191 4.350 0.000 0.000 0.193 230 E C 2.248 178.872 176.600 0.040 0.000 0.985 230 E CA 1.287 57.731 56.400 0.074 0.000 0.814 230 E CB -0.063 29.684 29.700 0.078 0.000 0.752 230 E HN 0.482 nan 8.360 nan 0.000 0.466 231 A N 1.170 123.994 122.820 0.007 0.000 1.930 231 A HA -0.099 4.221 4.320 0.000 0.000 0.215 231 A C 2.510 180.105 177.584 0.017 0.000 1.176 231 A CA 1.385 53.427 52.037 0.008 0.000 0.632 231 A CB -0.646 18.355 19.000 0.001 0.000 0.819 231 A HN 0.194 nan 8.150 nan 0.000 0.445 232 V N -1.686 118.235 119.914 0.011 0.000 2.594 232 V HA -0.147 3.973 4.120 0.000 0.000 0.253 232 V C 2.083 178.202 176.094 0.040 0.000 1.069 232 V CA 1.708 64.021 62.300 0.023 0.000 1.082 232 V CB -0.999 30.831 31.823 0.012 0.000 0.680 232 V HN 0.451 nan 8.190 nan 0.000 0.469 233 L N -0.192 121.067 121.223 0.059 0.000 2.313 233 L HA 0.026 4.366 4.340 0.000 0.000 0.214 233 L C 2.801 179.700 176.870 0.049 0.000 1.119 233 L CA 1.162 56.047 54.840 0.074 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