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 1odk_1_D 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 0.000 174.531 174.600 -0.116 0.000 1.055 2 S CA 0.000 58.081 58.200 -0.198 0.000 1.107 2 S CB 0.000 62.951 63.200 -0.416 0.000 0.593 3 P HA 0.309 nan 4.420 nan 0.000 0.268 3 P C 0.954 178.235 177.300 -0.032 0.000 1.208 3 P CA -0.329 62.756 63.100 -0.024 0.000 0.777 3 P CB 0.316 32.023 31.700 0.012 0.000 0.875 4 I N 0.823 121.383 120.570 -0.017 0.000 2.142 4 I HA -0.289 3.881 4.170 0.000 0.000 0.240 4 I C 1.657 177.655 176.117 -0.198 0.000 1.078 4 I CA 1.684 62.893 61.300 -0.152 0.000 1.343 4 I CB -0.428 37.416 38.000 -0.260 0.000 1.046 4 I HN 0.514 nan 8.210 nan 0.000 0.405 5 H N -0.653 118.481 119.070 0.107 0.000 2.361 5 H HA 0.164 4.720 4.556 0.000 0.000 0.308 5 H C 0.593 176.043 175.328 0.203 0.000 1.053 5 H CA 0.265 56.416 56.048 0.172 0.000 1.377 5 H CB -0.205 29.608 29.762 0.085 0.000 1.434 5 H HN -0.053 nan 8.280 nan 0.000 0.548 6 V N 3.491 123.555 119.914 0.251 0.000 2.313 6 V HA 0.108 4.228 4.120 0.000 0.000 0.252 6 V C 0.178 176.341 176.094 0.114 0.000 1.112 6 V CA -0.107 62.309 62.300 0.195 0.000 0.984 6 V CB -0.159 31.769 31.823 0.175 0.000 1.157 6 V HN 0.320 nan 8.190 nan 0.000 0.493 7 R N 3.650 124.211 120.500 0.101 0.000 3.206 7 R HA 0.502 4.842 4.340 0.000 0.000 0.209 7 R C 0.328 176.609 176.300 -0.032 0.000 1.632 7 R CA 0.139 56.221 56.100 -0.030 0.000 1.234 7 R CB 0.152 30.397 30.300 -0.092 0.000 1.270 7 R HN 0.755 nan 8.270 nan 0.000 0.665 8 A N 1.509 124.263 122.820 -0.111 0.000 2.504 8 A HA 0.669 4.989 4.320 0.000 0.000 0.285 8 A C -1.020 176.342 177.584 -0.370 0.000 1.261 8 A CA -0.736 51.233 52.037 -0.114 0.000 0.741 8 A CB 1.462 20.427 19.000 -0.058 0.000 1.327 8 A HN 0.490 nan 8.150 nan 0.000 0.441 9 H N -0.445 118.585 119.070 -0.067 0.000 2.928 9 H HA 0.417 4.973 4.556 0.000 0.000 0.371 9 H C -2.721 172.553 175.328 -0.089 0.000 1.186 9 H CA -1.577 54.436 56.048 -0.058 0.000 1.134 9 H CB 2.048 31.787 29.762 -0.037 0.000 1.824 9 H HN 0.448 nan 8.280 nan 0.000 0.554 10 P HA 0.074 nan 4.420 nan 0.000 0.264 10 P C 0.609 177.911 177.300 0.003 0.000 1.236 10 P CA 0.847 63.951 63.100 0.008 0.000 0.811 10 P CB 0.317 32.029 31.700 0.020 0.000 0.840 11 G N 3.868 112.648 108.800 -0.034 0.000 3.611 11 G HA2 -0.151 3.810 3.960 0.000 0.000 0.217 11 G HA3 -0.151 3.810 3.960 0.000 0.000 0.217 11 G C 0.736 175.603 174.900 -0.054 0.000 1.023 11 G CA -0.237 44.847 45.100 -0.026 0.000 0.887 11 G HN 0.382 nan 8.290 nan 0.000 0.420 12 D N 0.601 120.933 120.400 -0.113 0.000 2.183 12 D HA 0.101 4.741 4.640 0.000 0.000 0.203 12 D C 1.059 177.136 176.300 -0.372 0.000 0.969 12 D CA 1.053 54.925 54.000 -0.213 0.000 0.842 12 D CB 0.573 41.171 40.800 -0.336 0.000 0.957 12 D HN 0.300 nan 8.370 nan 0.000 0.484 13 V N 1.355 121.046 119.914 -0.371 0.000 2.427 13 V HA 0.516 4.636 4.120 0.000 0.000 0.286 13 V C 0.520 176.560 176.094 -0.090 0.000 1.034 13 V CA -0.990 61.140 62.300 -0.283 0.000 0.893 13 V CB 1.391 33.042 31.823 -0.286 0.000 0.982 13 V HN 0.053 nan 8.190 nan 0.000 0.452 14 A N 3.323 126.133 122.820 -0.016 0.000 2.259 14 A HA 0.416 4.736 4.320 0.000 0.000 0.278 14 A C 1.056 178.650 177.584 0.018 0.000 1.107 14 A CA -0.229 51.818 52.037 0.016 0.000 0.828 14 A CB 0.233 19.264 19.000 0.051 0.000 1.111 14 A HN 0.910 nan 8.150 nan 0.000 0.498 15 E N -0.210 120.005 120.200 0.024 0.000 2.150 15 E HA -0.098 4.252 4.350 0.000 0.000 0.193 15 E C 0.100 176.721 176.600 0.034 0.000 0.985 15 E CA 0.768 57.182 56.400 0.024 0.000 0.814 15 E CB 0.024 29.739 29.700 0.024 0.000 0.752 15 E HN 0.494 nan 8.360 nan 0.000 0.466 16 R N 0.925 121.450 120.500 0.042 0.000 2.265 16 R HA 0.394 4.734 4.340 0.000 0.000 0.319 16 R C -0.965 175.367 176.300 0.053 0.000 1.006 16 R CA -0.333 55.795 56.100 0.046 0.000 0.880 16 R CB 1.853 32.182 30.300 0.048 0.000 1.077 16 R HN -0.147 nan 8.270 nan 0.000 0.454 17 V N 4.518 124.463 119.914 0.051 0.000 2.760 17 V HA 0.380 4.500 4.120 0.000 0.000 0.309 17 V C -0.318 175.805 176.094 0.048 0.000 1.077 17 V CA -0.912 61.427 62.300 0.065 0.000 0.910 17 V CB 2.272 34.145 31.823 0.082 0.000 1.008 17 V HN 0.594 nan 8.190 nan 0.000 0.424 18 L N 4.582 125.830 121.223 0.042 0.000 2.325 18 L HA 0.592 4.932 4.340 0.000 0.000 0.279 18 L C -0.716 176.182 176.870 0.047 0.000 1.054 18 L CA -0.596 54.255 54.840 0.019 0.000 0.804 18 L CB 1.672 43.714 42.059 -0.029 0.000 1.200 18 L HN 0.498 nan 8.230 nan 0.000 0.436 19 L N 5.126 126.371 121.223 0.037 0.000 2.445 19 L HA 0.356 4.696 4.340 0.000 0.000 0.252 19 L C -2.236 174.650 176.870 0.027 0.000 1.105 19 L CA -1.573 53.293 54.840 0.042 0.000 0.943 19 L CB 1.027 43.106 42.059 0.034 0.000 1.277 19 L HN 0.320 nan 8.230 nan 0.000 0.465 20 P HA 0.144 nan 4.420 nan 0.000 0.276 20 P C 0.491 177.799 177.300 0.013 0.000 1.244 20 P CA -0.215 62.901 63.100 0.028 0.000 0.801 20 P CB 2.030 33.764 31.700 0.056 0.000 1.006 21 G N 0.530 109.324 108.800 -0.010 0.000 2.441 21 G HA2 -0.061 3.899 3.960 0.000 0.000 0.212 21 G HA3 -0.061 3.899 3.960 0.000 0.000 0.212 21 G C 0.315 175.186 174.900 -0.048 0.000 1.164 21 G CA 0.365 45.446 45.100 -0.032 0.000 0.811 21 G HN 0.519 nan 8.290 nan 0.000 0.535 22 D N 0.756 121.128 120.400 -0.047 0.000 2.295 22 D HA 0.208 4.848 4.640 0.000 0.000 0.248 22 D C -1.015 175.252 176.300 -0.055 0.000 1.154 22 D CA -2.394 51.562 54.000 -0.074 0.000 0.857 22 D CB 2.190 42.947 40.800 -0.072 0.000 1.117 22 D HN 0.030 nan 8.370 nan 0.000 0.468 23 P HA -0.071 nan 4.420 nan 0.000 0.220 23 P C 1.228 178.518 177.300 -0.016 0.000 1.148 23 P CA 0.757 63.767 63.100 -0.150 0.000 0.803 23 P CB 0.231 31.564 31.700 -0.611 0.000 0.782 24 G N 0.119 108.865 108.800 -0.091 0.000 2.484 24 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 24 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 24 G C 1.864 176.854 174.900 0.149 0.000 1.130 24 G CA 0.255 45.387 45.100 0.053 0.000 0.784 24 G HN 0.270 nan 8.290 nan 0.000 0.543 25 R N 0.168 120.732 120.500 0.108 0.000 2.127 25 R HA 0.258 4.598 4.340 0.000 0.000 0.217 25 R C 2.752 179.200 176.300 0.247 0.000 1.074 25 R CA 1.126 57.328 56.100 0.170 0.000 0.991 25 R CB -0.231 30.114 30.300 0.075 0.000 0.895 25 R HN 0.208 nan 8.270 nan 0.000 0.450 26 A N 0.962 123.901 122.820 0.198 0.000 1.933 26 A HA -0.205 4.115 4.320 0.000 0.000 0.218 26 A C 1.995 179.600 177.584 0.034 0.000 1.175 26 A CA 1.625 53.779 52.037 0.194 0.000 0.628 26 A CB -0.518 18.672 19.000 0.317 0.000 0.814 26 A HN 0.580 nan 8.150 nan 0.000 0.444 27 E N -1.583 118.689 120.200 0.120 0.000 2.072 27 E HA -0.238 4.112 4.350 0.000 0.000 0.191 27 E C 1.817 178.367 176.600 -0.082 0.000 0.985 27 E CA 1.303 57.607 56.400 -0.160 0.000 0.801 27 E CB -0.315 29.568 29.700 0.305 0.000 0.750 27 E HN 0.760 nan 8.360 nan 0.000 0.452 28 W N 1.329 122.607 121.300 -0.035 0.000 2.358 28 W HA -0.142 4.518 4.660 0.000 0.000 0.303 28 W C 1.769 178.312 176.519 0.039 0.000 1.208 28 W CA 1.630 58.977 57.345 0.003 0.000 1.274 28 W CB -0.224 29.260 29.460 0.039 0.000 1.138 28 W HN 0.055 nan 8.180 nan 0.000 0.515 29 I N 0.666 121.262 120.570 0.043 0.000 2.202 29 I HA -0.296 3.874 4.170 0.000 0.000 0.242 29 I C 2.649 178.695 176.117 -0.119 0.000 1.091 29 I CA 1.489 62.742 61.300 -0.080 0.000 1.368 29 I CB -1.160 36.848 38.000 0.014 0.000 1.058 29 I HN 0.085 nan 8.210 nan 0.000 0.410 30 A N 0.934 123.624 122.820 -0.217 0.000 1.908 30 A HA -0.235 4.085 4.320 0.000 0.000 0.218 30 A C 2.290 179.756 177.584 -0.196 0.000 1.181 30 A CA 1.799 53.689 52.037 -0.245 0.000 0.627 30 A CB -0.432 18.198 19.000 -0.618 0.000 0.818 30 A HN 0.366 nan 8.150 nan 0.000 0.445 31 K N -1.343 118.903 120.400 -0.257 0.000 2.243 31 K HA 0.005 4.325 4.320 0.000 0.000 0.201 31 K C 1.833 178.276 176.600 -0.263 0.000 1.051 31 K CA 1.374 57.537 56.287 -0.208 0.000 0.970 31 K CB -0.089 32.307 32.500 -0.173 0.000 0.755 31 K HN 0.430 nan 8.250 nan 0.000 0.465 32 T N 0.158 114.454 114.554 -0.431 0.000 2.937 32 T HA 0.032 4.382 4.350 0.000 0.000 0.260 32 T C 1.081 175.402 174.700 -0.631 0.000 1.051 32 T CA 0.945 62.652 62.100 -0.655 0.000 1.141 32 T CB 0.007 68.118 68.868 -1.261 0.000 0.879 32 T HN 0.068 nan 8.240 nan 0.000 0.459 33 F N 0.172 119.960 119.950 -0.271 0.000 2.712 33 F HA 0.463 4.990 4.527 0.000 0.000 0.297 33 F C 0.615 176.447 175.800 0.054 0.000 1.114 33 F CA -0.439 57.516 58.000 -0.076 0.000 1.305 33 F CB 0.088 39.017 39.000 -0.119 0.000 1.086 33 F HN -0.042 nan 8.300 nan 0.000 0.599 34 L N 1.285 122.599 121.223 0.153 0.000 2.379 34 L HA 0.397 4.737 4.340 0.000 0.000 0.269 34 L C -0.230 176.679 176.870 0.064 0.000 1.084 34 L CA -0.850 54.070 54.840 0.133 0.000 0.802 34 L CB 0.712 42.827 42.059 0.092 0.000 1.175 34 L HN -0.100 nan 8.230 nan 0.000 0.448 35 Q N 1.587 121.429 119.800 0.069 0.000 2.316 35 Q HA 0.279 4.619 4.340 0.000 0.000 0.264 35 Q C -0.489 175.536 176.000 0.040 0.000 0.987 35 Q CA -0.425 55.398 55.803 0.034 0.000 0.852 35 Q CB 1.525 30.277 28.738 0.024 0.000 1.287 35 Q HN 0.619 nan 8.270 nan 0.000 0.448 36 N N 0.750 119.467 118.700 0.028 0.000 2.758 36 N HA -0.152 4.588 4.740 0.000 0.000 0.248 36 N C -2.501 173.042 175.510 0.056 0.000 1.076 36 N CA -0.283 52.788 53.050 0.035 0.000 0.696 36 N CB -0.912 37.596 38.487 0.035 0.000 0.979 36 N HN 0.309 nan 8.380 nan 0.000 0.550 37 P HA 0.051 nan 4.420 nan 0.000 0.268 37 P C -0.378 176.995 177.300 0.122 0.000 1.204 37 P CA 0.406 63.563 63.100 0.094 0.000 0.768 37 P CB 0.703 32.431 31.700 0.046 0.000 0.842 38 R N 2.554 123.153 120.500 0.165 0.000 2.532 38 R HA 0.405 4.745 4.340 0.000 0.000 0.297 38 R C -0.654 175.706 176.300 0.099 0.000 0.984 38 R CA -0.909 55.268 56.100 0.127 0.000 0.884 38 R CB 1.242 31.605 30.300 0.105 0.000 1.182 38 R HN 0.319 nan 8.270 nan 0.000 0.442 39 R N 3.941 124.409 120.500 -0.053 0.000 2.210 39 R HA 0.077 4.417 4.340 0.000 0.000 0.338 39 R C -0.014 176.114 176.300 -0.286 0.000 1.062 39 R CA -0.160 55.668 56.100 -0.453 0.000 0.902 39 R CB 0.372 30.287 30.300 -0.642 0.000 1.050 39 R HN 0.725 nan 8.270 nan 0.000 0.461 40 Y N 1.707 121.900 120.300 -0.177 0.000 2.482 40 Y HA 0.363 4.913 4.550 0.000 0.000 0.270 40 Y C -0.401 175.448 175.900 -0.086 0.000 1.152 40 Y CA -0.903 57.145 58.100 -0.088 0.000 1.292 40 Y CB 0.165 38.606 38.460 -0.031 0.000 1.070 40 Y HN 0.474 nan 8.280 nan 0.000 0.528 41 N N 0.231 118.762 118.700 -0.281 0.000 2.446 41 N HA 0.206 4.946 4.740 0.000 0.000 0.272 41 N C -1.292 174.127 175.510 -0.150 0.000 1.127 41 N CA -0.070 52.927 53.050 -0.088 0.000 0.896 41 N CB 1.403 39.950 38.487 0.100 0.000 1.658 41 N HN 0.177 nan 8.380 nan 0.000 0.483 42 D N -0.117 120.287 120.400 0.008 0.000 2.516 42 D HA 0.035 4.675 4.640 0.000 0.000 0.241 42 D C -0.285 176.170 176.300 0.259 0.000 1.246 42 D CA -0.095 53.986 54.000 0.135 0.000 0.808 42 D CB -0.682 40.072 40.800 -0.077 0.000 1.147 42 D HN 0.598 nan 8.370 nan 0.000 0.527 43 H N 2.266 121.393 119.070 0.096 0.000 3.001 43 H HA 0.110 4.666 4.556 0.000 0.000 0.334 43 H C 0.361 175.750 175.328 0.100 0.000 1.034 43 H CA 0.648 56.746 56.048 0.084 0.000 1.420 43 H CB 0.434 30.227 29.762 0.052 0.000 1.405 43 H HN 0.014 nan 8.280 nan 0.000 0.593 44 R N 2.504 122.791 120.500 -0.356 0.000 3.863 44 R HA -0.220 4.120 4.340 0.000 0.000 0.313 44 R C 1.056 177.296 176.300 -0.100 0.000 1.202 44 R CA 0.760 56.691 56.100 -0.280 0.000 0.852 44 R CB -1.808 28.291 30.300 -0.334 0.000 1.292 44 R HN 1.114 nan 8.270 nan 0.000 0.519 45 G N 0.038 108.839 108.800 0.002 0.000 2.166 45 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 45 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 45 G C 0.248 175.074 174.900 -0.122 0.000 0.986 45 G CA 0.489 45.543 45.100 -0.077 0.000 0.683 45 G HN 0.332 nan 8.290 nan 0.000 0.527 46 L N 0.592 121.843 121.223 0.045 0.000 2.533 46 L HA 0.251 4.592 4.340 0.000 0.000 0.239 46 L C 0.548 177.522 176.870 0.174 0.000 1.376 46 L CA -1.067 53.812 54.840 0.063 0.000 1.240 46 L CB -0.398 41.704 42.059 0.072 0.000 1.487 46 L HN 0.134 nan 8.230 nan 0.000 0.419 47 W N 1.665 122.920 121.300 -0.076 0.000 2.443 47 W HA 0.238 4.898 4.660 0.000 0.000 0.335 47 W C 0.926 177.267 176.519 -0.297 0.000 1.382 47 W CA -0.634 56.590 57.345 -0.200 0.000 1.305 47 W CB -0.037 29.400 29.460 -0.038 0.000 1.283 47 W HN 0.244 nan 8.180 nan 0.000 0.567 48 G N 3.604 112.093 108.800 -0.519 0.000 2.590 48 G HA2 0.656 4.616 3.960 0.000 0.000 0.310 48 G HA3 0.656 4.616 3.960 0.000 0.000 0.310 48 G C -2.058 172.033 174.900 -1.348 0.000 1.347 48 G CA -0.569 44.054 45.100 -0.794 0.000 0.963 48 G HN 0.256 nan 8.290 nan 0.000 0.494 49 Y N 0.034 120.085 120.300 -0.416 0.000 2.598 49 Y HA 0.776 5.326 4.550 0.000 0.000 0.340 49 Y C 0.463 176.463 175.900 0.168 0.000 1.038 49 Y CA -0.946 57.061 58.100 -0.154 0.000 1.100 49 Y CB 2.838 41.269 38.460 -0.048 0.000 1.281 49 Y HN 0.439 nan 8.280 nan 0.000 0.488 50 T N 0.865 115.642 114.554 0.372 0.000 2.991 50 T HA 0.711 5.061 4.350 0.000 0.000 0.303 50 T C -0.272 174.550 174.700 0.203 0.000 1.015 50 T CA -0.725 61.558 62.100 0.304 0.000 1.007 50 T CB 1.574 70.623 68.868 0.301 0.000 1.034 50 T HN 1.027 nan 8.240 nan 0.000 0.446 51 G N 1.553 110.450 108.800 0.161 0.000 2.815 51 G HA2 0.734 4.694 3.960 0.000 0.000 0.305 51 G HA3 0.734 4.694 3.960 0.000 0.000 0.305 51 G C -1.992 172.979 174.900 0.118 0.000 1.277 51 G CA -0.763 44.411 45.100 0.124 0.000 0.795 51 G HN 0.680 nan 8.290 nan 0.000 0.528 52 L N 0.200 121.489 121.223 0.111 0.000 2.346 52 L HA 0.521 4.861 4.340 0.000 0.000 0.276 52 L C -1.481 175.490 176.870 0.169 0.000 1.006 52 L CA -0.941 53.968 54.840 0.115 0.000 0.817 52 L CB 2.233 44.332 42.059 0.067 0.000 1.272 52 L HN 0.564 nan 8.230 nan 0.000 0.421 53 Y N 3.381 123.706 120.300 0.042 0.000 2.326 53 Y HA 0.277 4.827 4.550 0.000 0.000 0.331 53 Y C 0.098 176.021 175.900 0.038 0.000 0.962 53 Y CA -1.294 56.835 58.100 0.048 0.000 1.167 53 Y CB 0.952 39.443 38.460 0.051 0.000 1.148 53 Y HN 0.557 nan 8.280 nan 0.000 0.463 54 K N 4.784 124.936 120.400 -0.413 0.000 3.148 54 K HA -0.228 4.092 4.320 0.000 0.000 0.267 54 K C 0.902 177.431 176.600 -0.118 0.000 0.996 54 K CA 0.946 57.042 56.287 -0.319 0.000 0.737 54 K CB -1.565 30.679 32.500 -0.427 0.000 1.308 54 K HN 1.309 nan 8.250 nan 0.000 0.470 55 G N -1.468 107.296 108.800 -0.059 0.000 2.168 55 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 55 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 55 G C 0.141 175.050 174.900 0.016 0.000 0.977 55 G CA 0.327 45.418 45.100 -0.015 0.000 0.659 55 G HN 0.313 nan 8.290 nan 0.000 0.533 56 V N 2.072 122.012 119.914 0.043 0.000 2.495 56 V HA 0.560 4.680 4.120 0.000 0.000 0.298 56 V C -1.776 174.377 176.094 0.099 0.000 1.031 56 V CA -1.853 60.490 62.300 0.071 0.000 0.871 56 V CB 2.176 34.053 31.823 0.090 0.000 0.988 56 V HN 0.152 nan 8.190 nan 0.000 0.432 57 P HA 0.240 nan 4.420 nan 0.000 0.271 57 P C -0.962 176.395 177.300 0.094 0.000 1.226 57 P CA 0.141 63.292 63.100 0.084 0.000 0.765 57 P CB 1.331 33.068 31.700 0.062 0.000 0.835 58 V N 3.184 123.165 119.914 0.111 0.000 2.841 58 V HA 0.340 4.460 4.120 0.000 0.000 0.310 58 V C 0.098 176.267 176.094 0.125 0.000 1.090 58 V CA -0.450 61.910 62.300 0.101 0.000 0.930 58 V CB 2.360 34.233 31.823 0.085 0.000 1.014 58 V HN 0.476 nan 8.190 nan 0.000 0.425 59 S N 2.200 117.979 115.700 0.132 0.000 2.578 59 S HA 0.777 5.247 4.470 0.000 0.000 0.301 59 S C -0.669 174.041 174.600 0.183 0.000 1.091 59 S CA -0.603 57.724 58.200 0.213 0.000 1.032 59 S CB 1.970 65.315 63.200 0.242 0.000 1.064 59 S HN 0.487 nan 8.310 nan 0.000 0.508 60 V N 3.074 123.129 119.914 0.234 0.000 2.409 60 V HA 0.473 4.593 4.120 0.000 0.000 0.290 60 V C -0.625 175.610 176.094 0.236 0.000 1.017 60 V CA -0.595 61.819 62.300 0.190 0.000 0.841 60 V CB 1.288 33.206 31.823 0.158 0.000 1.003 60 V HN 0.777 nan 8.190 nan 0.000 0.426 61 Q N 2.933 122.847 119.800 0.189 0.000 2.331 61 Q HA 0.505 4.845 4.340 0.000 0.000 0.267 61 Q C -0.270 175.808 176.000 0.129 0.000 1.006 61 Q CA -0.160 55.748 55.803 0.176 0.000 0.818 61 Q CB 1.917 30.780 28.738 0.209 0.000 1.276 61 Q HN 0.753 nan 8.270 nan 0.000 0.450 62 T N 3.002 117.630 114.554 0.123 0.000 2.888 62 T HA 0.172 4.522 4.350 0.000 0.000 0.301 62 T C 1.008 175.734 174.700 0.043 0.000 1.001 62 T CA 0.630 62.775 62.100 0.075 0.000 1.147 62 T CB 0.699 69.601 68.868 0.057 0.000 0.931 62 T HN 0.795 nan 8.240 nan 0.000 0.541 63 T N -0.050 114.512 114.554 0.013 0.000 3.015 63 T HA 0.497 4.847 4.350 0.000 0.000 0.250 63 T C 1.152 175.834 174.700 -0.030 0.000 1.057 63 T CA 0.299 62.397 62.100 -0.002 0.000 1.066 63 T CB -0.144 68.718 68.868 -0.010 0.000 0.959 63 T HN 1.143 nan 8.240 nan 0.000 0.488 64 G N 1.622 110.394 108.800 -0.046 0.000 2.660 64 G HA2 -0.064 3.896 3.960 0.000 0.000 0.247 64 G HA3 -0.064 3.896 3.960 0.000 0.000 0.247 64 G C -0.708 174.152 174.900 -0.067 0.000 1.328 64 G CA -0.466 44.593 45.100 -0.068 0.000 0.884 64 G HN 0.562 nan 8.290 nan 0.000 0.531 65 M N 0.931 120.486 119.600 -0.075 0.000 2.336 65 M HA 0.587 5.068 4.480 0.000 0.000 0.342 65 M C 0.613 176.880 176.300 -0.056 0.000 1.128 65 M CA 0.572 55.828 55.300 -0.073 0.000 1.016 65 M CB 1.443 33.983 32.600 -0.100 0.000 1.665 65 M HN 2.567 nan 8.290 nan 0.000 0.445 66 G N 1.054 109.828 108.800 -0.044 0.000 2.675 66 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 66 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 66 G C 0.280 175.160 174.900 -0.034 0.000 1.215 66 G CA -0.297 44.785 45.100 -0.031 0.000 0.777 66 G HN 0.884 nan 8.290 nan 0.000 0.638 67 T N -1.210 113.327 114.554 -0.028 0.000 2.881 67 T HA -0.001 4.349 4.350 0.000 0.000 0.270 67 T C 0.069 174.764 174.700 -0.008 0.000 1.068 67 T CA 2.044 64.131 62.100 -0.022 0.000 1.131 67 T CB -0.623 68.237 68.868 -0.012 0.000 0.871 67 T HN 0.401 nan 8.240 nan 0.000 0.479 68 P HA -0.037 nan 4.420 nan 0.000 0.216 68 P C 2.101 179.370 177.300 -0.053 0.000 1.153 68 P CA 1.074 64.155 63.100 -0.031 0.000 0.848 68 P CB -0.206 31.470 31.700 -0.040 0.000 0.787 69 S N -0.956 114.709 115.700 -0.058 0.000 2.355 69 S HA -0.110 4.360 4.470 0.000 0.000 0.222 69 S C 1.998 176.563 174.600 -0.060 0.000 1.031 69 S CA 1.268 59.422 58.200 -0.076 0.000 0.993 69 S CB -1.096 62.064 63.200 -0.066 0.000 0.859 69 S HN 0.027 nan 8.310 nan 0.000 0.453 70 A N 1.408 124.203 122.820 -0.041 0.000 1.940 70 A HA 0.101 4.421 4.320 0.000 0.000 0.219 70 A C 2.417 179.992 177.584 -0.014 0.000 1.176 70 A CA 1.980 53.999 52.037 -0.029 0.000 0.631 70 A CB -1.326 17.651 19.000 -0.039 0.000 0.814 70 A HN 0.732 nan 8.150 nan 0.000 0.446 71 A N -0.198 122.623 122.820 0.003 0.000 1.902 71 A HA -0.075 4.245 4.320 0.000 0.000 0.217 71 A C 2.132 179.736 177.584 0.034 0.000 1.181 71 A CA 1.493 53.560 52.037 0.050 0.000 0.623 71 A CB -0.564 18.529 19.000 0.157 0.000 0.818 71 A HN 0.503 nan 8.150 nan 0.000 0.443 72 I N -0.509 120.043 120.570 -0.030 0.000 2.179 72 I HA -0.223 3.947 4.170 0.000 0.000 0.242 72 I C 2.372 178.472 176.117 -0.028 0.000 1.088 72 I CA 1.241 62.489 61.300 -0.086 0.000 1.357 72 I CB -0.296 37.520 38.000 -0.308 0.000 1.051 72 I HN 0.161 nan 8.210 nan 0.000 0.409 73 V N 0.343 120.245 119.914 -0.020 0.000 2.343 73 V HA -0.246 3.874 4.120 0.000 0.000 0.247 73 V C 2.386 178.503 176.094 0.039 0.000 1.051 73 V CA 1.574 63.890 62.300 0.026 0.000 1.036 73 V CB -0.420 31.419 31.823 0.027 0.000 0.654 73 V HN 0.245 nan 8.190 nan 0.000 0.451 74 V N -0.437 119.492 119.914 0.025 0.000 2.358 74 V HA -0.180 3.940 4.120 0.000 0.000 0.246 74 V C 2.575 178.684 176.094 0.025 0.000 1.047 74 V CA 1.699 64.014 62.300 0.024 0.000 1.035 74 V CB -0.596 31.232 31.823 0.008 0.000 0.658 74 V HN 0.551 nan 8.190 nan 0.000 0.452 75 E N 0.254 120.472 120.200 0.031 0.000 2.085 75 E HA -0.237 4.113 4.350 0.000 0.000 0.194 75 E C 2.196 178.822 176.600 0.043 0.000 0.994 75 E CA 1.526 57.950 56.400 0.039 0.000 0.801 75 E CB -0.158 29.584 29.700 0.069 0.000 0.743 75 E HN 0.724 nan 8.360 nan 0.000 0.453 76 E N 0.539 120.771 120.200 0.053 0.000 2.107 76 E HA -0.066 4.284 4.350 0.000 0.000 0.191 76 E C 2.414 179.036 176.600 0.037 0.000 0.982 76 E CA 0.316 56.749 56.400 0.055 0.000 0.809 76 E CB -0.091 29.660 29.700 0.085 0.000 0.756 76 E HN 0.183 nan 8.360 nan 0.000 0.459 77 L N 0.851 122.099 121.223 0.042 0.000 2.042 77 L HA -0.188 4.152 4.340 0.000 0.000 0.210 77 L C 2.491 179.371 176.870 0.017 0.000 1.076 77 L CA 0.791 55.651 54.840 0.033 0.000 0.749 77 L CB -0.332 41.757 42.059 0.051 0.000 0.893 77 L HN 0.047 nan 8.230 nan 0.000 0.432 78 V N -0.494 119.432 119.914 0.021 0.000 2.343 78 V HA -0.246 3.874 4.120 0.000 0.000 0.247 78 V C 2.603 178.704 176.094 0.011 0.000 1.051 78 V CA 1.499 63.808 62.300 0.015 0.000 1.036 78 V CB -0.633 31.197 31.823 0.013 0.000 0.654 78 V HN 0.415 nan 8.190 nan 0.000 0.451 79 R N -0.272 120.236 120.500 0.014 0.000 2.189 79 R HA 0.037 4.377 4.340 0.000 0.000 0.223 79 R C 1.838 178.140 176.300 0.002 0.000 1.092 79 R CA 0.937 57.044 56.100 0.012 0.000 0.989 79 R CB -0.435 29.876 30.300 0.018 0.000 0.876 79 R HN 0.451 nan 8.270 nan 0.000 0.457 80 L N -0.465 120.753 121.223 -0.008 0.000 2.611 80 L HA 0.167 4.507 4.340 0.000 0.000 0.229 80 L C 0.994 177.848 176.870 -0.028 0.000 1.137 80 L CA 0.447 55.270 54.840 -0.030 0.000 0.901 80 L CB 0.180 42.199 42.059 -0.065 0.000 1.098 80 L HN 0.345 nan 8.230 nan 0.000 0.456 81 G N -0.128 108.666 108.800 -0.010 0.000 2.159 81 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 81 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 81 G C 0.412 175.312 174.900 -0.000 0.000 0.986 81 G CA -0.120 44.977 45.100 -0.006 0.000 0.651 81 G HN 0.447 nan 8.290 nan 0.000 0.523 82 A N -0.057 122.765 122.820 0.003 0.000 2.511 82 A HA 0.683 5.003 4.320 0.000 0.000 0.242 82 A C 1.203 178.799 177.584 0.020 0.000 1.069 82 A CA 1.405 53.451 52.037 0.015 0.000 0.763 82 A CB 0.353 19.368 19.000 0.025 0.000 1.001 82 A HN 0.731 nan 8.150 nan 0.000 0.498 83 R N 1.390 121.904 120.500 0.024 0.000 2.383 83 R HA 0.302 4.642 4.340 0.000 0.000 0.205 83 R C -0.896 175.422 176.300 0.031 0.000 0.875 83 R CA 0.496 56.610 56.100 0.024 0.000 1.039 83 R CB 0.654 30.967 30.300 0.022 0.000 1.267 83 R HN 0.508 nan 8.270 nan 0.000 0.635 84 V N 2.924 122.859 119.914 0.036 0.000 2.409 84 V HA 0.414 4.534 4.120 0.000 0.000 0.290 84 V C -1.417 174.706 176.094 0.049 0.000 1.017 84 V CA -0.790 61.536 62.300 0.042 0.000 0.841 84 V CB 1.598 33.445 31.823 0.040 0.000 1.003 84 V HN 0.052 nan 8.190 nan 0.000 0.426 85 L N 5.935 127.194 121.223 0.059 0.000 2.349 85 L HA 0.697 5.037 4.340 0.000 0.000 0.278 85 L C -0.372 176.546 176.870 0.080 0.000 0.996 85 L CA -0.418 54.460 54.840 0.064 0.000 0.825 85 L CB 2.015 44.111 42.059 0.063 0.000 1.243 85 L HN 0.355 nan 8.230 nan 0.000 0.412 86 V N 3.061 123.015 119.914 0.066 0.000 2.407 86 V HA 0.475 4.595 4.120 0.000 0.000 0.291 86 V C 0.199 176.325 176.094 0.053 0.000 1.018 86 V CA -0.740 61.605 62.300 0.075 0.000 0.842 86 V CB 1.671 33.526 31.823 0.053 0.000 0.996 86 V HN 0.756 nan 8.190 nan 0.000 0.426 87 R N 4.283 124.819 120.500 0.061 0.000 2.491 87 R HA 0.563 4.903 4.340 0.000 0.000 0.283 87 R C -0.786 175.524 176.300 0.016 0.000 1.072 87 R CA -0.195 55.918 56.100 0.021 0.000 1.048 87 R CB 1.175 31.464 30.300 -0.019 0.000 0.983 87 R HN 0.624 nan 8.270 nan 0.000 0.450 88 V N 1.305 121.220 119.914 0.002 0.000 2.577 88 V HA 0.948 5.068 4.120 0.000 0.000 0.303 88 V C -0.069 176.021 176.094 -0.007 0.000 1.042 88 V CA -0.084 62.213 62.300 -0.005 0.000 0.872 88 V CB 1.297 33.111 31.823 -0.016 0.000 0.998 88 V HN 1.000 nan 8.190 nan 0.000 0.423 89 G N 2.709 111.502 108.800 -0.012 0.000 2.490 89 G HA2 0.729 4.689 3.960 0.000 0.000 0.308 89 G HA3 0.729 4.689 3.960 0.000 0.000 0.308 89 G C -0.568 174.321 174.900 -0.017 0.000 1.286 89 G CA 0.085 45.174 45.100 -0.017 0.000 0.825 89 G HN 1.294 nan 8.290 nan 0.000 0.479 90 T N -2.275 112.269 114.554 -0.017 0.000 2.948 90 T HA 0.891 5.241 4.350 0.000 0.000 0.285 90 T C -0.044 174.662 174.700 0.010 0.000 1.019 90 T CA 0.104 62.200 62.100 -0.007 0.000 1.013 90 T CB 1.837 70.698 68.868 -0.011 0.000 1.117 90 T HN 2.138 nan 8.240 nan 0.000 0.533 91 A N -0.077 122.756 122.820 0.021 0.000 2.594 91 A HA 0.810 5.130 4.320 0.000 0.000 0.295 91 A C -0.128 177.486 177.584 0.050 0.000 1.071 91 A CA -0.656 51.405 52.037 0.039 0.000 0.685 91 A CB 1.247 20.260 19.000 0.022 0.000 1.285 91 A HN 1.354 nan 8.150 nan 0.000 0.405 92 G N 0.695 109.537 108.800 0.070 0.000 2.320 92 G HA2 0.657 4.617 3.960 0.000 0.000 0.300 92 G HA3 0.657 4.617 3.960 0.000 0.000 0.300 92 G C 0.321 175.270 174.900 0.082 0.000 1.126 92 G CA 0.360 45.488 45.100 0.046 0.000 0.896 92 G HN 1.656 nan 8.290 nan 0.000 0.436 93 A N 1.891 124.745 122.820 0.056 0.000 2.511 93 A HA 0.524 4.844 4.320 0.000 0.000 0.242 93 A C 1.474 179.122 177.584 0.106 0.000 1.069 93 A CA 0.542 52.622 52.037 0.072 0.000 0.763 93 A CB 0.640 19.665 19.000 0.042 0.000 1.001 93 A HN 1.527 nan 8.150 nan 0.000 0.498 94 A N 2.264 125.184 122.820 0.167 0.000 2.063 94 A HA 0.389 4.709 4.320 0.000 0.000 0.211 94 A C 1.253 178.922 177.584 0.143 0.000 1.177 94 A CA 0.948 53.123 52.037 0.230 0.000 0.759 94 A CB -0.089 19.161 19.000 0.418 0.000 0.857 94 A HN 0.700 nan 8.150 nan 0.000 0.468 95 S N -0.301 115.459 115.700 0.101 0.000 2.722 95 S HA 0.382 4.852 4.470 0.000 0.000 0.292 95 S C 1.193 175.820 174.600 0.044 0.000 1.135 95 S CA 0.048 58.289 58.200 0.068 0.000 1.003 95 S CB 1.624 64.857 63.200 0.055 0.000 1.067 95 S HN 0.543 nan 8.310 nan 0.000 0.546 96 S N 0.178 115.897 115.700 0.032 0.000 2.524 96 S HA -0.045 4.425 4.470 0.000 0.000 0.216 96 S C 0.959 175.569 174.600 0.017 0.000 0.987 96 S CA 0.385 58.598 58.200 0.022 0.000 0.909 96 S CB -0.359 62.851 63.200 0.017 0.000 0.781 96 S HN 0.775 nan 8.310 nan 0.000 0.521 97 D N 1.639 122.049 120.400 0.018 0.000 2.289 97 D HA 0.041 4.681 4.640 0.000 0.000 0.207 97 D C 0.581 176.889 176.300 0.013 0.000 0.966 97 D CA 0.073 54.080 54.000 0.012 0.000 0.868 97 D CB -0.466 40.340 40.800 0.009 0.000 0.943 97 D HN 0.388 nan 8.370 nan 0.000 0.514 98 L N 0.888 122.121 121.223 0.017 0.000 2.331 98 L HA 0.488 4.828 4.340 0.000 0.000 0.278 98 L C 0.301 177.181 176.870 0.016 0.000 1.106 98 L CA -0.727 54.123 54.840 0.017 0.000 0.824 98 L CB 1.230 43.302 42.059 0.021 0.000 1.142 98 L HN 0.002 nan 8.230 nan 0.000 0.443 99 A N 5.621 128.450 122.820 0.015 0.000 2.324 99 A HA 0.727 5.047 4.320 0.000 0.000 0.330 99 A C -2.464 175.128 177.584 0.012 0.000 1.165 99 A CA -1.813 50.232 52.037 0.014 0.000 0.813 99 A CB 0.779 19.788 19.000 0.014 0.000 1.197 99 A HN 0.429 nan 8.150 nan 0.000 0.484 100 P HA 0.231 nan 4.420 nan 0.000 0.262 100 P C 1.082 178.383 177.300 0.001 0.000 1.182 100 P CA 2.205 65.308 63.100 0.004 0.000 0.761 100 P CB 0.627 32.328 31.700 0.001 0.000 0.795 101 G N 1.681 110.479 108.800 -0.003 0.000 2.234 101 G HA2 -0.238 3.722 3.960 0.000 0.000 0.235 101 G HA3 -0.238 3.722 3.960 0.000 0.000 0.235 101 G C 0.264 175.164 174.900 0.000 0.000 0.997 101 G CA -0.257 44.838 45.100 -0.009 0.000 0.623 101 G HN 0.583 nan 8.290 nan 0.000 0.514 102 E N 0.518 120.727 120.200 0.015 0.000 2.383 102 E HA 0.512 4.862 4.350 0.000 0.000 0.264 102 E C 0.545 177.166 176.600 0.036 0.000 1.050 102 E CA -0.382 56.037 56.400 0.032 0.000 0.896 102 E CB 0.307 30.026 29.700 0.031 0.000 0.982 102 E HN 0.385 nan 8.360 nan 0.000 0.424 103 L N 4.294 125.557 121.223 0.067 0.000 2.360 103 L HA 0.483 4.823 4.340 0.000 0.000 0.271 103 L C -0.081 176.839 176.870 0.083 0.000 1.057 103 L CA -0.676 54.207 54.840 0.071 0.000 0.803 103 L CB 0.966 43.079 42.059 0.090 0.000 1.207 103 L HN 0.482 nan 8.230 nan 0.000 0.445 104 I N 2.015 122.619 120.570 0.056 0.000 2.478 104 I HA 0.256 4.426 4.170 0.000 0.000 0.287 104 I C -0.734 175.412 176.117 0.049 0.000 1.042 104 I CA -0.651 60.675 61.300 0.043 0.000 1.067 104 I CB 2.324 40.336 38.000 0.020 0.000 1.233 104 I HN 0.169 nan 8.210 nan 0.000 0.431 105 V N 5.851 125.790 119.914 0.041 0.000 2.334 105 V HA 0.344 4.464 4.120 0.000 0.000 0.267 105 V C 0.790 176.969 176.094 0.141 0.000 1.040 105 V CA -0.585 61.757 62.300 0.071 0.000 0.866 105 V CB 1.193 32.997 31.823 -0.032 0.000 1.019 105 V HN 0.827 nan 8.190 nan 0.000 0.468 106 A N 4.181 127.112 122.820 0.185 0.000 2.473 106 A HA 0.128 4.448 4.320 0.000 0.000 0.282 106 A C 1.208 178.873 177.584 0.134 0.000 1.163 106 A CA 0.061 52.211 52.037 0.188 0.000 0.827 106 A CB 0.056 19.225 19.000 0.282 0.000 1.098 106 A HN 0.946 nan 8.150 nan 0.000 0.515 107 Q N 2.543 122.324 119.800 -0.032 0.000 2.331 107 Q HA 0.234 4.574 4.340 0.000 0.000 0.203 107 Q C 0.681 176.433 176.000 -0.413 0.000 0.944 107 Q CA 1.054 56.573 55.803 -0.474 0.000 0.892 107 Q CB 0.136 28.679 28.738 -0.326 0.000 0.983 107 Q HN 0.947 nan 8.270 nan 0.000 0.482 108 G N -0.772 107.961 108.800 -0.112 0.000 2.523 108 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 108 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 108 G C -2.029 172.952 174.900 0.135 0.000 1.450 108 G CA -0.269 44.828 45.100 -0.006 0.000 0.790 108 G HN 0.165 nan 8.290 nan 0.000 0.496 109 A N 0.017 122.925 122.820 0.145 0.000 2.385 109 A HA 0.688 5.008 4.320 0.000 0.000 0.290 109 A C -0.290 177.246 177.584 -0.079 0.000 1.094 109 A CA -0.491 51.538 52.037 -0.014 0.000 0.729 109 A CB 1.544 20.481 19.000 -0.106 0.000 1.194 109 A HN 1.477 nan 8.150 nan 0.000 0.442 110 V N 5.027 124.830 119.914 -0.185 0.000 2.493 110 V HA 0.178 4.298 4.120 0.000 0.000 0.292 110 V C -1.745 174.229 176.094 -0.200 0.000 1.016 110 V CA -0.383 61.785 62.300 -0.220 0.000 1.097 110 V CB 0.802 32.365 31.823 -0.433 0.000 0.947 110 V HN 0.766 nan 8.190 nan 0.000 0.479 111 P HA 0.252 nan 4.420 nan 0.000 0.262 111 P C 0.012 177.275 177.300 -0.060 0.000 1.620 111 P CA -0.045 63.024 63.100 -0.051 0.000 1.089 111 P CB 0.453 32.179 31.700 0.044 0.000 1.601 112 L N 2.220 123.379 121.223 -0.106 0.000 2.741 112 L HA 0.192 4.532 4.340 0.000 0.000 0.237 112 L C 1.045 177.903 176.870 -0.020 0.000 1.178 112 L CA -0.086 54.715 54.840 -0.065 0.000 0.973 112 L CB -0.167 41.822 42.059 -0.116 0.000 1.255 112 L HN 0.308 nan 8.230 nan 0.000 0.498 113 D N -0.766 119.623 120.400 -0.018 0.000 2.228 113 D HA 0.165 4.805 4.640 0.000 0.000 0.247 113 D C 0.894 177.199 176.300 0.009 0.000 0.995 113 D CA -0.440 53.557 54.000 -0.004 0.000 0.903 113 D CB 2.384 43.177 40.800 -0.013 0.000 1.205 113 D HN -0.032 nan 8.370 nan 0.000 0.459 114 G N 0.308 109.113 108.800 0.007 0.000 2.623 114 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 114 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 114 G C 1.207 176.106 174.900 -0.002 0.000 1.138 114 G CA 0.549 45.651 45.100 0.003 0.000 0.794 114 G HN 0.556 nan 8.290 nan 0.000 0.535 115 T N 1.309 115.871 114.554 0.013 0.000 2.701 115 T HA -0.148 4.202 4.350 0.000 0.000 0.263 115 T C 2.898 177.679 174.700 0.136 0.000 1.040 115 T CA 2.105 64.227 62.100 0.037 0.000 1.147 115 T CB -0.625 68.287 68.868 0.074 0.000 0.865 115 T HN 0.520 nan 8.240 nan 0.000 0.426 116 T N 1.033 115.662 114.554 0.125 0.000 2.788 116 T HA -0.108 4.242 4.350 0.000 0.000 0.268 116 T C 1.983 176.733 174.700 0.083 0.000 1.044 116 T CA 1.069 63.243 62.100 0.123 0.000 1.139 116 T CB -0.299 68.601 68.868 0.054 0.000 0.867 116 T HN 0.286 nan 8.240 nan 0.000 0.454 117 R N 0.802 121.332 120.500 0.049 0.000 2.081 117 R HA -0.108 4.232 4.340 0.000 0.000 0.235 117 R C 2.752 179.059 176.300 0.012 0.000 1.131 117 R CA 1.627 57.744 56.100 0.028 0.000 0.960 117 R CB -0.323 29.989 30.300 0.019 0.000 0.856 117 R HN 0.598 nan 8.270 nan 0.000 0.436 118 Q N -0.776 119.015 119.800 -0.015 0.000 2.046 118 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 118 Q C 1.718 177.679 176.000 -0.065 0.000 0.975 118 Q CA 1.650 57.407 55.803 -0.076 0.000 0.836 118 Q CB -0.112 28.527 28.738 -0.165 0.000 0.896 118 Q HN 0.482 nan 8.270 nan 0.000 0.428 119 Y N 0.095 120.362 120.300 -0.056 0.000 2.224 119 Y HA -0.203 4.347 4.550 0.000 0.000 0.289 119 Y C 1.886 177.733 175.900 -0.088 0.000 1.146 119 Y CA 0.917 58.973 58.100 -0.072 0.000 1.182 119 Y CB 0.192 38.596 38.460 -0.093 0.000 0.983 119 Y HN 0.133 nan 8.280 nan 0.000 0.524 120 L N -0.397 120.867 121.223 0.067 0.000 2.558 120 L HA -0.007 4.333 4.340 0.000 0.000 0.225 120 L C 0.348 177.222 176.870 0.006 0.000 1.128 120 L CA 0.483 55.317 54.840 -0.010 0.000 0.868 120 L CB -0.170 41.858 42.059 -0.052 0.000 1.006 120 L HN 0.184 nan 8.230 nan 0.000 0.454 121 E N -0.114 120.092 120.200 0.009 0.000 2.513 121 E HA -0.270 4.080 4.350 0.000 0.000 0.257 121 E C 1.121 177.726 176.600 0.009 0.000 1.098 121 E CA 0.223 56.625 56.400 0.003 0.000 0.752 121 E CB -1.628 28.074 29.700 0.004 0.000 1.324 121 E HN 0.669 nan 8.360 nan 0.000 0.403 122 G N -0.002 108.806 108.800 0.014 0.000 2.179 122 G HA2 -0.389 3.571 3.960 0.000 0.000 0.260 122 G HA3 -0.389 3.571 3.960 0.000 0.000 0.260 122 G C 0.326 175.245 174.900 0.032 0.000 0.977 122 G CA 0.624 45.737 45.100 0.022 0.000 0.641 122 G HN 0.298 nan 8.290 nan 0.000 0.533 123 R N 0.862 121.383 120.500 0.034 0.000 2.582 123 R HA 0.463 4.803 4.340 0.000 0.000 0.271 123 R C -2.045 174.303 176.300 0.081 0.000 1.078 123 R CA -1.406 54.724 56.100 0.050 0.000 1.127 123 R CB 0.257 30.584 30.300 0.045 0.000 1.038 123 R HN 0.129 nan 8.270 nan 0.000 0.500 124 P HA 0.007 nan 4.420 nan 0.000 0.270 124 P C -1.485 175.941 177.300 0.210 0.000 1.223 124 P CA 0.200 63.370 63.100 0.115 0.000 0.785 124 P CB 0.375 32.122 31.700 0.079 0.000 0.923 125 Y N -0.102 120.207 120.300 0.015 0.000 2.677 125 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 125 Y C -1.637 174.267 175.900 0.007 0.000 1.196 125 Y CA -1.102 57.005 58.100 0.011 0.000 1.059 125 Y CB 1.178 39.646 38.460 0.014 0.000 1.315 125 Y HN 0.407 nan 8.280 nan 0.000 0.455 126 A N 4.800 127.191 122.820 -0.715 0.000 2.709 126 A HA 0.632 4.952 4.320 0.000 0.000 0.332 126 A C -3.006 174.228 177.584 -0.584 0.000 1.241 126 A CA -1.690 50.070 52.037 -0.462 0.000 0.782 126 A CB -0.070 18.727 19.000 -0.339 0.000 1.109 126 A HN 0.378 nan 8.150 nan 0.000 0.472 127 P HA 0.267 nan 4.420 nan 0.000 0.265 127 P C -0.232 177.122 177.300 0.090 0.000 1.222 127 P CA 0.309 63.480 63.100 0.119 0.000 0.767 127 P CB 0.832 32.706 31.700 0.291 0.000 0.801 128 V N 2.159 122.010 119.914 -0.105 0.000 3.007 128 V HA 0.774 4.895 4.120 0.000 0.000 0.311 128 V C -2.574 172.969 176.094 -0.918 0.000 1.120 128 V CA -2.931 59.074 62.300 -0.491 0.000 0.980 128 V CB 2.372 33.958 31.823 -0.395 0.000 1.033 128 V HN 0.258 nan 8.190 nan 0.000 0.429 129 P HA 0.214 nan 4.420 nan 0.000 0.279 129 P C -0.819 176.231 177.300 -0.416 0.000 1.282 129 P CA 0.003 62.456 63.100 -1.079 0.000 0.788 129 P CB 0.667 31.850 31.700 -0.863 0.000 1.139 130 D N 0.075 120.362 120.400 -0.187 0.000 2.390 130 D HA 0.043 4.683 4.640 0.000 0.000 0.249 130 D C -1.121 175.168 176.300 -0.018 0.000 1.144 130 D CA -1.665 52.293 54.000 -0.070 0.000 0.880 130 D CB 0.417 41.212 40.800 -0.007 0.000 1.182 130 D HN 0.120 nan 8.370 nan 0.000 0.451 131 P HA -0.205 nan 4.420 nan 0.000 0.216 131 P C 0.735 178.129 177.300 0.157 0.000 1.153 131 P CA 1.364 64.518 63.100 0.091 0.000 0.858 131 P CB 0.197 31.928 31.700 0.052 0.000 0.789 132 E N -0.364 119.889 120.200 0.088 0.000 2.077 132 E HA -0.091 4.259 4.350 0.000 0.000 0.193 132 E C 2.152 178.802 176.600 0.082 0.000 0.989 132 E CA 0.959 57.403 56.400 0.073 0.000 0.800 132 E CB -0.440 29.286 29.700 0.043 0.000 0.746 132 E HN 0.056 nan 8.360 nan 0.000 0.452 133 V N 1.203 121.170 119.914 0.089 0.000 2.343 133 V HA -0.242 3.878 4.120 0.000 0.000 0.247 133 V C 2.023 178.199 176.094 0.137 0.000 1.051 133 V CA 1.676 64.031 62.300 0.091 0.000 1.036 133 V CB -0.549 31.324 31.823 0.083 0.000 0.654 133 V HN 0.243 nan 8.190 nan 0.000 0.451 134 F N 1.636 121.594 119.950 0.013 0.000 2.095 134 F HA -0.222 4.305 4.527 0.000 0.000 0.298 134 F C 2.637 178.524 175.800 0.145 0.000 1.104 134 F CA 2.350 60.377 58.000 0.045 0.000 1.232 134 F CB -0.485 38.514 39.000 -0.001 0.000 0.987 134 F HN -0.031 nan 8.300 nan 0.000 0.475 135 R N 0.430 120.931 120.500 0.001 0.000 2.081 135 R HA -0.157 4.183 4.340 0.000 0.000 0.235 135 R C 2.348 178.605 176.300 -0.071 0.000 1.131 135 R CA 1.431 57.476 56.100 -0.092 0.000 0.960 135 R CB -0.746 29.552 30.300 -0.003 0.000 0.856 135 R HN 0.401 nan 8.270 nan 0.000 0.436 136 A N 1.359 124.170 122.820 -0.016 0.000 1.865 136 A HA -0.157 4.163 4.320 0.000 0.000 0.217 136 A C 2.264 179.847 177.584 -0.003 0.000 1.191 136 A CA 1.437 53.469 52.037 -0.007 0.000 0.623 136 A CB -0.673 18.338 19.000 0.017 0.000 0.826 136 A HN 0.362 nan 8.150 nan 0.000 0.444 137 L N -2.206 119.022 121.223 0.009 0.000 2.012 137 L HA -0.228 4.112 4.340 0.000 0.000 0.210 137 L C 2.641 179.526 176.870 0.025 0.000 1.073 137 L CA 1.622 56.471 54.840 0.015 0.000 0.748 137 L CB -0.541 41.540 42.059 0.036 0.000 0.891 137 L HN 0.745 nan 8.230 nan 0.000 0.431 138 W N 1.564 122.705 121.300 -0.264 0.000 2.354 138 W HA -0.165 4.495 4.660 0.000 0.000 0.315 138 W C 2.751 179.155 176.519 -0.192 0.000 1.206 138 W CA 1.402 58.585 57.345 -0.269 0.000 1.290 138 W CB -0.571 28.628 29.460 -0.436 0.000 1.152 138 W HN 0.013 nan 8.180 nan 0.000 0.489 139 R N -0.396 120.090 120.500 -0.023 0.000 2.091 139 R HA -0.170 4.170 4.340 0.000 0.000 0.238 139 R C 2.337 178.603 176.300 -0.056 0.000 1.136 139 R CA 1.396 57.428 56.100 -0.114 0.000 0.959 139 R CB -0.443 29.776 30.300 -0.135 0.000 0.856 139 R HN -0.069 nan 8.270 nan 0.000 0.437 140 R N 0.422 120.904 120.500 -0.030 0.000 2.081 140 R HA -0.035 4.305 4.340 0.000 0.000 0.235 140 R C 2.174 178.449 176.300 -0.043 0.000 1.131 140 R CA 1.610 57.697 56.100 -0.022 0.000 0.960 140 R CB -0.783 29.521 30.300 0.007 0.000 0.856 140 R HN 0.251 nan 8.270 nan 0.000 0.436 141 A N 0.951 123.724 122.820 -0.079 0.000 1.902 141 A HA -0.181 4.139 4.320 0.000 0.000 0.217 141 A C 2.082 179.540 177.584 -0.210 0.000 1.181 141 A CA 1.549 53.469 52.037 -0.195 0.000 0.623 141 A CB -0.368 18.318 19.000 -0.524 0.000 0.818 141 A HN 0.381 nan 8.150 nan 0.000 0.443 142 E N -0.457 119.681 120.200 -0.103 0.000 2.047 142 E HA -0.088 4.262 4.350 0.000 0.000 0.191 142 E C 2.398 178.984 176.600 -0.022 0.000 0.987 142 E CA 0.858 57.289 56.400 0.052 0.000 0.799 142 E CB -0.276 29.473 29.700 0.082 0.000 0.752 142 E HN 0.608 nan 8.360 nan 0.000 0.449 143 A N 1.281 124.064 122.820 -0.061 0.000 1.865 143 A HA -0.179 4.141 4.320 0.000 0.000 0.217 143 A C 2.121 179.626 177.584 -0.131 0.000 1.191 143 A CA 1.220 53.211 52.037 -0.076 0.000 0.623 143 A CB -0.751 18.211 19.000 -0.063 0.000 0.826 143 A HN 0.176 nan 8.150 nan 0.000 0.444 144 L N -0.738 120.361 121.223 -0.208 0.000 2.551 144 L HA 0.066 4.406 4.340 0.000 0.000 0.228 144 L C 1.678 178.191 176.870 -0.595 0.000 1.153 144 L CA 0.456 55.025 54.840 -0.452 0.000 0.851 144 L CB -0.713 40.973 42.059 -0.622 0.000 0.959 144 L HN 0.637 nan 8.230 nan 0.000 0.451 145 G N -0.739 107.893 108.800 -0.280 0.000 2.225 145 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 145 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 145 G C -0.200 174.678 174.900 -0.038 0.000 1.024 145 G CA -0.144 44.881 45.100 -0.125 0.000 0.784 145 G HN 0.249 nan 8.290 nan 0.000 0.507 146 Y N 0.702 121.058 120.300 0.093 0.000 2.316 146 Y HA 0.437 4.987 4.550 0.000 0.000 0.331 146 Y C -1.326 174.714 175.900 0.234 0.000 1.083 146 Y CA -2.981 55.187 58.100 0.112 0.000 1.206 146 Y CB 0.918 39.416 38.460 0.063 0.000 1.195 146 Y HN 0.046 nan 8.280 nan 0.000 0.497 147 P HA 0.035 nan 4.420 nan 0.000 0.263 147 P C -0.650 176.828 177.300 0.297 0.000 1.195 147 P CA 0.822 64.076 63.100 0.258 0.000 0.762 147 P CB 0.577 32.364 31.700 0.146 0.000 0.799 148 H N 1.730 120.847 119.070 0.078 0.000 2.960 148 H HA 0.592 5.148 4.556 0.000 0.000 0.323 148 H C -0.809 174.523 175.328 0.006 0.000 1.326 148 H CA -1.028 55.046 56.048 0.043 0.000 1.124 148 H CB 1.198 30.993 29.762 0.054 0.000 1.853 148 H HN 0.240 nan 8.280 nan 0.000 0.536 149 R N 0.445 120.925 120.500 -0.033 0.000 2.795 149 R HA 0.594 4.934 4.340 0.000 0.000 0.275 149 R C -1.088 175.144 176.300 -0.113 0.000 0.981 149 R CA -1.111 54.917 56.100 -0.119 0.000 0.917 149 R CB 2.784 33.047 30.300 -0.062 0.000 1.202 149 R HN 0.433 nan 8.270 nan 0.000 0.469 150 V N 1.102 120.887 119.914 -0.216 0.000 2.444 150 V HA 0.854 4.974 4.120 0.000 0.000 0.294 150 V C 0.416 176.410 176.094 -0.166 0.000 1.022 150 V CA -0.283 61.840 62.300 -0.295 0.000 0.850 150 V CB 1.518 32.849 31.823 -0.819 0.000 0.992 150 V HN 1.031 nan 8.190 nan 0.000 0.426 151 G N 3.577 112.330 108.800 -0.078 0.000 2.336 151 G HA2 0.335 4.295 3.960 0.000 0.000 0.286 151 G HA3 0.335 4.295 3.960 0.000 0.000 0.286 151 G C -1.568 173.304 174.900 -0.048 0.000 1.269 151 G CA -1.007 44.056 45.100 -0.061 0.000 0.873 151 G HN 0.556 nan 8.290 nan 0.000 0.494 152 L N 0.622 121.813 121.223 -0.053 0.000 2.417 152 L HA 0.603 4.943 4.340 0.000 0.000 0.268 152 L C 0.839 177.648 176.870 -0.102 0.000 1.158 152 L CA -0.714 54.086 54.840 -0.068 0.000 0.819 152 L CB 1.181 43.200 42.059 -0.067 0.000 1.112 152 L HN 0.662 nan 8.230 nan 0.000 0.458 153 V N -0.433 119.398 119.914 -0.139 0.000 3.126 153 V HA 0.971 5.091 4.120 0.000 0.000 0.314 153 V C -0.457 175.417 176.094 -0.366 0.000 1.138 153 V CA -0.851 61.314 62.300 -0.226 0.000 1.034 153 V CB 1.785 33.514 31.823 -0.156 0.000 1.075 153 V HN 0.809 nan 8.190 nan 0.000 0.442 154 A N 0.825 123.297 122.820 -0.580 0.000 2.356 154 A HA 0.819 5.139 4.320 0.000 0.000 0.310 154 A C -0.197 177.119 177.584 -0.446 0.000 1.075 154 A CA -0.482 51.134 52.037 -0.701 0.000 0.746 154 A CB 1.472 19.648 19.000 -1.374 0.000 1.221 154 A HN 0.982 nan 8.150 nan 0.000 0.443 155 S N 1.963 117.485 115.700 -0.296 0.000 2.422 155 S HA 0.463 4.933 4.470 0.000 0.000 0.308 155 S C -0.111 174.426 174.600 -0.105 0.000 1.097 155 S CA -0.556 57.544 58.200 -0.167 0.000 1.099 155 S CB 0.586 63.690 63.200 -0.159 0.000 0.976 155 S HN 0.791 nan 8.310 nan 0.000 0.471 156 E N 1.981 122.171 120.200 -0.018 0.000 2.299 156 E HA 0.528 4.878 4.350 0.000 0.000 0.260 156 E C -0.798 175.819 176.600 0.028 0.000 0.944 156 E CA -0.882 55.532 56.400 0.024 0.000 0.815 156 E CB 0.950 30.709 29.700 0.097 0.000 1.252 156 E HN 0.189 nan 8.360 nan 0.000 0.418 157 D N 0.177 120.596 120.400 0.032 0.000 2.431 157 D HA 0.139 4.779 4.640 0.000 0.000 0.235 157 D C 0.081 176.417 176.300 0.061 0.000 0.980 157 D CA 0.654 54.676 54.000 0.036 0.000 0.912 157 D CB 0.373 41.188 40.800 0.026 0.000 1.056 157 D HN 0.502 nan 8.370 nan 0.000 0.494 158 A N 0.678 123.533 122.820 0.059 0.000 2.774 158 A HA 0.233 4.553 4.320 0.000 0.000 0.326 158 A C 0.578 178.197 177.584 0.059 0.000 1.478 158 A CA -0.522 51.563 52.037 0.079 0.000 1.099 158 A CB -0.740 18.299 19.000 0.064 0.000 1.148 158 A HN 0.083 nan 8.150 nan 0.000 0.519 159 F N 2.159 122.056 119.950 -0.088 0.000 2.115 159 F HA -0.257 4.270 4.527 0.000 0.000 0.300 159 F C 1.162 176.755 175.800 -0.345 0.000 1.092 159 F CA 2.203 60.054 58.000 -0.248 0.000 1.245 159 F CB -0.092 38.696 39.000 -0.355 0.000 0.995 159 F HN 0.672 nan 8.300 nan 0.000 0.481 160 Y N -0.750 119.626 120.300 0.125 0.000 2.462 160 Y HA 0.306 4.856 4.550 0.000 0.000 0.293 160 Y C 1.796 177.670 175.900 -0.043 0.000 1.195 160 Y CA 0.118 58.232 58.100 0.023 0.000 1.276 160 Y CB -0.370 38.156 38.460 0.110 0.000 1.082 160 Y HN 0.158 nan 8.280 nan 0.000 0.514 161 A N -0.931 121.904 122.820 0.026 0.000 2.014 161 A HA 0.068 4.388 4.320 0.000 0.000 0.210 161 A C 1.222 178.768 177.584 -0.063 0.000 1.188 161 A CA 0.270 52.312 52.037 0.007 0.000 0.731 161 A CB -0.400 18.614 19.000 0.023 0.000 0.858 161 A HN 0.132 nan 8.150 nan 0.000 0.464 162 T N 2.462 116.920 114.554 -0.161 0.000 2.853 162 T HA 0.383 4.733 4.350 0.000 0.000 0.298 162 T C 0.483 175.047 174.700 -0.227 0.000 0.978 162 T CA 0.671 62.632 62.100 -0.233 0.000 1.152 162 T CB 0.478 69.068 68.868 -0.463 0.000 0.914 162 T HN 0.565 nan 8.240 nan 0.000 0.539 163 T N 1.409 115.872 114.554 -0.153 0.000 2.943 163 T HA 0.402 4.752 4.350 0.000 0.000 0.284 163 T C -1.999 172.624 174.700 -0.128 0.000 1.015 163 T CA -2.298 59.731 62.100 -0.117 0.000 1.042 163 T CB 1.457 70.289 68.868 -0.059 0.000 1.055 163 T HN 0.090 nan 8.240 nan 0.000 0.500 164 P HA -0.090 nan 4.420 nan 0.000 0.216 164 P C 1.425 178.704 177.300 -0.035 0.000 1.150 164 P CA 0.954 64.008 63.100 -0.076 0.000 0.837 164 P CB 0.135 31.804 31.700 -0.052 0.000 0.786 165 E N 0.300 120.483 120.200 -0.027 0.000 2.051 165 E HA -0.234 4.116 4.350 0.000 0.000 0.192 165 E C 1.735 178.341 176.600 0.010 0.000 0.991 165 E CA 1.254 57.650 56.400 -0.008 0.000 0.799 165 E CB -0.234 29.458 29.700 -0.013 0.000 0.748 165 E HN 0.299 nan 8.360 nan 0.000 0.449 166 E N 0.187 120.391 120.200 0.007 0.000 2.106 166 E HA -0.158 4.192 4.350 0.000 0.000 0.192 166 E C 2.059 178.774 176.600 0.193 0.000 0.984 166 E CA 0.770 57.207 56.400 0.061 0.000 0.806 166 E CB -0.122 29.620 29.700 0.070 0.000 0.750 166 E HN 0.348 nan 8.360 nan 0.000 0.458 167 A N 1.752 124.623 122.820 0.085 0.000 1.877 167 A HA -0.193 4.127 4.320 0.000 0.000 0.216 167 A C 2.098 179.853 177.584 0.285 0.000 1.186 167 A CA 1.280 53.419 52.037 0.170 0.000 0.620 167 A CB -0.380 18.570 19.000 -0.083 0.000 0.822 167 A HN 0.065 nan 8.150 nan 0.000 0.443 168 R N -0.638 119.949 120.500 0.146 0.000 2.096 168 R HA -0.081 4.259 4.340 0.000 0.000 0.235 168 R C 2.465 178.851 176.300 0.143 0.000 1.127 168 R CA 1.125 57.300 56.100 0.125 0.000 0.968 168 R CB -0.451 29.886 30.300 0.061 0.000 0.861 168 R HN 0.530 nan 8.270 nan 0.000 0.440 169 A N 0.237 123.128 122.820 0.118 0.000 1.902 169 A HA -0.175 4.145 4.320 0.000 0.000 0.217 169 A C 1.756 179.445 177.584 0.174 0.000 1.181 169 A CA 1.036 53.118 52.037 0.075 0.000 0.623 169 A CB -0.811 18.152 19.000 -0.062 0.000 0.818 169 A HN 0.455 nan 8.150 nan 0.000 0.443 170 W N -0.364 121.073 121.300 0.229 0.000 2.402 170 W HA 0.006 4.666 4.660 0.000 0.000 0.286 170 W C 2.685 179.334 176.519 0.216 0.000 1.221 170 W CA 1.038 58.529 57.345 0.244 0.000 1.257 170 W CB 0.004 29.623 29.460 0.265 0.000 1.120 170 W HN 0.400 nan 8.180 nan 0.000 0.551 171 A N 0.558 123.613 122.820 0.391 0.000 1.972 171 A HA -0.193 4.127 4.320 0.000 0.000 0.219 171 A C 1.882 179.555 177.584 0.148 0.000 1.169 171 A CA 1.343 53.518 52.037 0.230 0.000 0.635 171 A CB -0.618 18.483 19.000 0.167 0.000 0.810 171 A HN 0.309 nan 8.150 nan 0.000 0.446 172 R N -2.118 118.455 120.500 0.121 0.000 2.285 172 R HA -0.069 4.271 4.340 0.000 0.000 0.213 172 R C 0.394 176.552 176.300 -0.237 0.000 1.068 172 R CA 1.004 57.063 56.100 -0.068 0.000 1.004 172 R CB -0.230 29.989 30.300 -0.135 0.000 0.873 172 R HN 0.710 nan 8.270 nan 0.000 0.467 173 Y N -0.892 119.454 120.300 0.078 0.000 2.555 173 Y HA 0.242 4.792 4.550 0.000 0.000 0.259 173 Y C 1.447 177.405 175.900 0.096 0.000 1.179 173 Y CA 0.276 58.428 58.100 0.087 0.000 1.230 173 Y CB 1.241 39.775 38.460 0.123 0.000 1.146 173 Y HN 0.217 nan 8.280 nan 0.000 0.526 174 G N -0.445 108.444 108.800 0.149 0.000 2.195 174 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 174 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 174 G C -0.120 174.822 174.900 0.069 0.000 0.990 174 G CA -0.049 45.104 45.100 0.089 0.000 0.639 174 G HN 0.044 nan 8.290 nan 0.000 0.514 175 V N 2.492 122.473 119.914 0.111 0.000 2.479 175 V HA 0.297 4.417 4.120 0.000 0.000 0.281 175 V C 1.903 177.997 176.094 -0.000 0.000 1.031 175 V CA 0.491 62.782 62.300 -0.014 0.000 1.038 175 V CB 1.154 32.914 31.823 -0.104 0.000 0.981 175 V HN 0.328 nan 8.190 nan 0.000 0.478 176 L N 4.104 125.301 121.223 -0.044 0.000 2.127 176 L HA 0.365 4.705 4.340 0.000 0.000 0.203 176 L C 0.994 177.869 176.870 0.009 0.000 1.080 176 L CA 1.261 56.096 54.840 -0.009 0.000 0.768 176 L CB -0.074 41.972 42.059 -0.021 0.000 0.924 176 L HN 0.790 nan 8.230 nan 0.000 0.444 177 A N -1.533 121.256 122.820 -0.051 0.000 2.599 177 A HA 0.644 4.964 4.320 0.000 0.000 0.290 177 A C -1.838 175.683 177.584 -0.106 0.000 1.101 177 A CA -0.508 51.544 52.037 0.025 0.000 0.674 177 A CB 0.813 19.832 19.000 0.031 0.000 1.277 177 A HN -0.087 nan 8.150 nan 0.000 0.419 178 F N 0.607 120.506 119.950 -0.085 0.000 2.450 178 F HA 0.650 5.177 4.527 0.000 0.000 0.332 178 F C 0.619 176.368 175.800 -0.085 0.000 1.093 178 F CA 0.072 58.001 58.000 -0.118 0.000 1.003 178 F CB 2.241 41.151 39.000 -0.149 0.000 1.151 178 F HN 0.830 nan 8.300 nan 0.000 0.474 179 E N 0.571 120.801 120.200 0.051 0.000 2.391 179 E HA 0.616 4.966 4.350 0.000 0.000 0.256 179 E C -1.141 175.466 176.600 0.012 0.000 0.975 179 E CA -0.815 55.602 56.400 0.029 0.000 0.881 179 E CB 1.411 31.094 29.700 -0.029 0.000 1.728 179 E HN 0.465 nan 8.360 nan 0.000 0.446 180 M N -0.174 119.419 119.600 -0.011 0.000 3.017 180 M HA 0.390 4.870 4.480 0.000 0.000 0.423 180 M C -0.690 175.575 176.300 -0.058 0.000 1.395 180 M CA 0.137 55.426 55.300 -0.019 0.000 0.816 180 M CB 0.741 33.353 32.600 0.021 0.000 1.440 180 M HN 0.554 nan 8.290 nan 0.000 0.506 181 E N -0.204 119.934 120.200 -0.103 0.000 2.652 181 E HA 0.300 4.650 4.350 0.000 0.000 0.197 181 E C 1.728 178.197 176.600 -0.217 0.000 0.936 181 E CA 0.641 56.966 56.400 -0.125 0.000 1.638 181 E CB -0.011 29.628 29.700 -0.100 0.000 1.884 181 E HN 0.314 nan 8.360 nan 0.000 1.005 182 A N 1.423 124.050 122.820 -0.322 0.000 1.892 182 A HA -0.287 4.033 4.320 0.000 0.000 0.218 182 A C 2.267 179.405 177.584 -0.743 0.000 1.188 182 A CA 2.702 54.343 52.037 -0.660 0.000 0.631 182 A CB -1.124 17.434 19.000 -0.736 0.000 0.822 182 A HN 0.327 nan 8.150 nan 0.000 0.447 183 S N 0.372 115.834 115.700 -0.396 0.000 2.365 183 S HA -0.126 4.344 4.470 0.000 0.000 0.225 183 S C 2.114 176.659 174.600 -0.092 0.000 1.039 183 S CA 1.870 59.961 58.200 -0.182 0.000 1.033 183 S CB -0.947 62.203 63.200 -0.084 0.000 0.887 183 S HN 1.105 nan 8.310 nan 0.000 0.447 184 A N 1.840 124.598 122.820 -0.104 0.000 1.898 184 A HA 0.115 4.435 4.320 0.000 0.000 0.216 184 A C 2.265 179.805 177.584 -0.073 0.000 1.181 184 A CA 1.512 53.514 52.037 -0.059 0.000 0.620 184 A CB -0.931 18.056 19.000 -0.022 0.000 0.819 184 A HN 0.553 nan 8.150 nan 0.000 0.442 185 L N -0.620 120.535 121.223 -0.115 0.000 1.989 185 L HA -0.135 4.205 4.340 0.000 0.000 0.211 185 L C 2.305 179.250 176.870 0.125 0.000 1.071 185 L CA 2.010 56.823 54.840 -0.045 0.000 0.749 185 L CB -0.831 41.159 42.059 -0.114 0.000 0.890 185 L HN 0.481 nan 8.230 nan 0.000 0.431 186 F N -1.501 118.444 119.950 -0.008 0.000 2.134 186 F HA -0.258 4.269 4.527 0.000 0.000 0.299 186 F C 2.369 178.191 175.800 0.038 0.000 1.097 186 F CA 0.670 58.677 58.000 0.012 0.000 1.264 186 F CB -0.343 38.665 39.000 0.013 0.000 1.001 186 F HN 0.264 nan 8.300 nan 0.000 0.479 187 L N 0.776 122.130 121.223 0.220 0.000 2.017 187 L HA -0.183 4.157 4.340 0.000 0.000 0.208 187 L C 2.029 178.852 176.870 -0.079 0.000 1.073 187 L CA 1.687 56.564 54.840 0.061 0.000 0.745 187 L CB -0.849 41.136 42.059 -0.124 0.000 0.894 187 L HN 0.079 nan 8.230 nan 0.000 0.432 188 L N -0.582 120.562 121.223 -0.131 0.000 2.131 188 L HA -0.108 4.232 4.340 0.000 0.000 0.210 188 L C 2.506 179.342 176.870 -0.058 0.000 1.092 188 L CA 1.025 55.762 54.840 -0.171 0.000 0.759 188 L CB -1.319 40.635 42.059 -0.175 0.000 0.903 188 L HN 0.497 nan 8.230 nan 0.000 0.435 189 G N -0.225 108.586 108.800 0.019 0.000 2.446 189 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 189 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 189 G C 1.742 176.655 174.900 0.022 0.000 1.168 189 G CA 0.357 45.481 45.100 0.040 0.000 0.771 189 G HN 0.151 nan 8.290 nan 0.000 0.551 190 R N -0.152 120.369 120.500 0.035 0.000 2.075 190 R HA 0.163 4.503 4.340 0.000 0.000 0.232 190 R C 2.728 179.028 176.300 0.001 0.000 1.126 190 R CA 0.850 56.971 56.100 0.035 0.000 0.963 190 R CB -0.826 29.532 30.300 0.097 0.000 0.858 190 R HN 0.428 nan 8.270 nan 0.000 0.435 191 M N 0.339 119.914 119.600 -0.042 0.000 2.086 191 M HA -0.124 4.356 4.480 0.000 0.000 0.261 191 M C 1.528 177.801 176.300 -0.046 0.000 1.067 191 M CA 1.591 56.849 55.300 -0.070 0.000 1.116 191 M CB -0.095 32.411 32.600 -0.157 0.000 1.348 191 M HN -0.124 nan 8.290 nan 0.000 0.407 192 R N 0.085 120.559 120.500 -0.043 0.000 2.317 192 R HA 0.221 4.561 4.340 0.000 0.000 0.208 192 R C 0.853 177.149 176.300 -0.006 0.000 0.914 192 R CA 0.470 56.556 56.100 -0.022 0.000 1.060 192 R CB -0.782 29.504 30.300 -0.024 0.000 1.015 192 R HN 0.581 nan 8.270 nan 0.000 0.498 193 G N 1.397 110.196 108.800 -0.002 0.000 2.246 193 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 193 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 193 G C 0.198 175.104 174.900 0.010 0.000 1.055 193 G CA 0.569 45.672 45.100 0.005 0.000 0.851 193 G HN 0.291 nan 8.290 nan 0.000 0.500 194 V N -4.109 115.813 119.914 0.013 0.000 3.103 194 V HA 0.886 5.006 4.120 0.000 0.000 0.318 194 V C 0.361 176.471 176.094 0.026 0.000 1.114 194 V CA -1.975 60.337 62.300 0.020 0.000 1.020 194 V CB 1.640 33.477 31.823 0.022 0.000 1.085 194 V HN 0.317 nan 8.190 nan 0.000 0.446 195 R N 1.508 122.027 120.500 0.031 0.000 2.229 195 R HA 0.657 4.997 4.340 0.000 0.000 0.328 195 R C -0.118 176.215 176.300 0.055 0.000 1.009 195 R CA 0.005 56.126 56.100 0.035 0.000 0.864 195 R CB 1.502 31.822 30.300 0.033 0.000 1.085 195 R HN 1.068 nan 8.270 nan 0.000 0.453 196 T N -0.986 113.607 114.554 0.065 0.000 2.916 196 T HA 0.863 5.213 4.350 0.000 0.000 0.292 196 T C 0.074 174.854 174.700 0.133 0.000 1.064 196 T CA -0.856 61.320 62.100 0.127 0.000 1.011 196 T CB 2.455 71.452 68.868 0.214 0.000 1.152 196 T HN 0.643 nan 8.240 nan 0.000 0.510 197 G N -0.753 108.192 108.800 0.242 0.000 2.608 197 G HA2 0.801 4.761 3.960 0.000 0.000 0.291 197 G HA3 0.801 4.761 3.960 0.000 0.000 0.291 197 G C -1.778 173.344 174.900 0.370 0.000 1.425 197 G CA -0.508 44.757 45.100 0.275 0.000 0.787 197 G HN 1.364 nan 8.290 nan 0.000 0.484 198 A N -0.343 122.689 122.820 0.353 0.000 2.517 198 A HA 0.773 5.093 4.320 0.000 0.000 0.297 198 A C -1.548 176.133 177.584 0.163 0.000 1.050 198 A CA -0.418 51.754 52.037 0.225 0.000 0.694 198 A CB 1.453 20.561 19.000 0.181 0.000 1.277 198 A HN 1.578 nan 8.150 nan 0.000 0.400 199 I N 2.715 123.337 120.570 0.086 0.000 2.534 199 I HA 0.678 4.848 4.170 0.000 0.000 0.288 199 I C -1.703 174.431 176.117 0.028 0.000 1.077 199 I CA -0.921 60.414 61.300 0.058 0.000 1.051 199 I CB 1.361 39.385 38.000 0.040 0.000 1.234 199 I HN 0.674 nan 8.210 nan 0.000 0.425 200 L N 6.825 128.062 121.223 0.023 0.000 2.301 200 L HA 0.884 5.224 4.340 0.000 0.000 0.264 200 L C -0.445 176.429 176.870 0.006 0.000 1.016 200 L CA -0.828 54.016 54.840 0.007 0.000 0.821 200 L CB 1.901 43.961 42.059 0.002 0.000 1.346 200 L HN 0.617 nan 8.230 nan 0.000 0.429 201 A N 0.917 123.735 122.820 -0.004 0.000 2.304 201 A HA 0.665 4.985 4.320 0.000 0.000 0.314 201 A C -0.606 176.976 177.584 -0.003 0.000 1.187 201 A CA -0.552 51.480 52.037 -0.008 0.000 0.810 201 A CB 1.203 20.188 19.000 -0.025 0.000 1.183 201 A HN 0.371 nan 8.150 nan 0.000 0.487 202 V N 3.387 123.303 119.914 0.004 0.000 2.485 202 V HA 0.099 4.219 4.120 0.000 0.000 0.287 202 V C 1.446 177.541 176.094 0.003 0.000 1.022 202 V CA 1.241 63.547 62.300 0.009 0.000 1.067 202 V CB 0.569 32.401 31.823 0.015 0.000 0.967 202 V HN 1.121 nan 8.190 nan 0.000 0.479 203 S N 2.997 118.700 115.700 0.006 0.000 2.511 203 S HA 0.174 4.644 4.470 0.000 0.000 0.214 203 S C 0.486 175.091 174.600 0.008 0.000 0.997 203 S CA 0.052 58.252 58.200 0.001 0.000 0.908 203 S CB 0.045 63.245 63.200 -0.000 0.000 0.803 203 S HN 0.918 nan 8.310 nan 0.000 0.504 204 N N 0.356 119.064 118.700 0.014 0.000 3.355 204 N HA 0.226 4.966 4.740 0.000 0.000 0.238 204 N C -2.005 173.509 175.510 0.006 0.000 1.466 204 N CA -0.743 52.313 53.050 0.010 0.000 0.882 204 N CB 0.774 39.271 38.487 0.016 0.000 1.406 204 N HN 0.080 nan 8.380 nan 0.000 0.500 205 R N 0.422 120.920 120.500 -0.004 0.000 2.387 205 R HA 0.514 4.854 4.340 0.000 0.000 0.314 205 R C 0.037 176.311 176.300 -0.044 0.000 0.958 205 R CA -0.769 55.325 56.100 -0.010 0.000 0.846 205 R CB 1.455 31.753 30.300 -0.003 0.000 1.147 205 R HN 0.497 nan 8.270 nan 0.000 0.447 206 I N 2.641 123.166 120.570 -0.076 0.000 2.996 206 I HA -0.232 3.938 4.170 0.000 0.000 0.310 206 I C 1.350 177.394 176.117 -0.121 0.000 1.225 206 I CA 1.625 62.830 61.300 -0.158 0.000 1.442 206 I CB 0.135 37.994 38.000 -0.235 0.000 1.334 206 I HN 1.097 nan 8.210 nan 0.000 0.550 207 G N 4.126 112.849 108.800 -0.130 0.000 2.253 207 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 207 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 207 G C -0.099 174.778 174.900 -0.038 0.000 0.997 207 G CA -0.516 44.537 45.100 -0.078 0.000 0.640 207 G HN 0.581 nan 8.290 nan 0.000 0.496 208 D N 1.910 122.290 120.400 -0.033 0.000 2.351 208 D HA 0.412 5.052 4.640 0.000 0.000 0.251 208 D C -0.221 176.092 176.300 0.022 0.000 1.137 208 D CA -0.961 53.037 54.000 -0.004 0.000 0.879 208 D CB 1.658 42.457 40.800 -0.001 0.000 1.181 208 D HN 0.227 nan 8.370 nan 0.000 0.448 209 P HA -0.077 nan 4.420 nan 0.000 0.221 209 P C -0.077 177.263 177.300 0.067 0.000 1.150 209 P CA 0.955 64.091 63.100 0.060 0.000 0.800 209 P CB 0.959 32.684 31.700 0.042 0.000 0.787 210 E N -1.171 119.056 120.200 0.044 0.000 2.423 210 E HA 0.482 4.832 4.350 0.000 0.000 0.269 210 E C -0.149 176.469 176.600 0.030 0.000 0.948 210 E CA -1.074 55.349 56.400 0.038 0.000 0.802 210 E CB 1.705 31.419 29.700 0.022 0.000 1.339 210 E HN -0.099 nan 8.360 nan 0.000 0.445 211 L N 0.661 121.896 121.223 0.021 0.000 2.543 211 L HA 0.519 4.859 4.340 0.000 0.000 0.231 211 L C 0.550 177.421 176.870 0.001 0.000 1.194 211 L CA -0.668 54.179 54.840 0.012 0.000 0.823 211 L CB 0.216 42.276 42.059 0.002 0.000 1.374 211 L HN 0.565 nan 8.230 nan 0.000 0.507 212 A N -0.220 122.597 122.820 -0.005 0.000 2.296 212 A HA 0.484 4.804 4.320 0.000 0.000 0.264 212 A C -2.290 175.285 177.584 -0.016 0.000 1.097 212 A CA -1.219 50.813 52.037 -0.008 0.000 0.811 212 A CB -0.700 18.294 19.000 -0.009 0.000 1.072 212 A HN 0.460 nan 8.150 nan 0.000 0.495 213 P HA 0.035 nan 4.420 nan 0.000 0.264 213 P C -1.756 175.525 177.300 -0.031 0.000 1.183 213 P CA -0.685 62.404 63.100 -0.019 0.000 0.763 213 P CB 0.215 31.907 31.700 -0.014 0.000 0.807 214 P HA -0.251 nan 4.420 nan 0.000 0.217 214 P C 1.276 178.537 177.300 -0.064 0.000 1.148 214 P CA 1.519 64.583 63.100 -0.059 0.000 0.828 214 P CB 0.220 31.885 31.700 -0.058 0.000 0.783 215 E N 0.268 120.442 120.200 -0.043 0.000 2.007 215 E HA -0.132 4.218 4.350 0.000 0.000 0.194 215 E C 2.033 178.611 176.600 -0.036 0.000 0.999 215 E CA 1.595 57.973 56.400 -0.036 0.000 0.811 215 E CB -0.487 29.202 29.700 -0.019 0.000 0.762 215 E HN -0.049 nan 8.360 nan 0.000 0.450 216 V N 1.941 121.839 119.914 -0.027 0.000 2.282 216 V HA -0.290 3.830 4.120 0.000 0.000 0.249 216 V C 2.632 178.704 176.094 -0.036 0.000 1.057 216 V CA 1.979 64.266 62.300 -0.023 0.000 1.032 216 V CB -0.644 31.170 31.823 -0.014 0.000 0.645 216 V HN 0.390 nan 8.190 nan 0.000 0.447 217 L N -0.398 120.796 121.223 -0.047 0.000 2.027 217 L HA -0.225 4.115 4.340 0.000 0.000 0.206 217 L C 2.697 179.512 176.870 -0.093 0.000 1.074 217 L CA 1.938 56.741 54.840 -0.062 0.000 0.745 217 L CB -0.298 41.723 42.059 -0.064 0.000 0.898 217 L HN 0.376 nan 8.230 nan 0.000 0.433 218 Q N 0.337 120.067 119.800 -0.117 0.000 2.096 218 Q HA -0.308 4.032 4.340 0.000 0.000 0.204 218 Q C 1.929 177.860 176.000 -0.115 0.000 0.982 218 Q CA 2.271 57.968 55.803 -0.177 0.000 0.850 218 Q CB -0.208 28.418 28.738 -0.187 0.000 0.901 218 Q HN 0.512 nan 8.270 nan 0.000 0.422 219 E N -0.833 119.330 120.200 -0.062 0.000 2.077 219 E HA -0.082 4.268 4.350 0.000 0.000 0.193 219 E C 1.829 178.392 176.600 -0.062 0.000 0.989 219 E CA 1.718 58.099 56.400 -0.033 0.000 0.800 219 E CB -1.010 28.677 29.700 -0.022 0.000 0.746 219 E HN 0.443 nan 8.360 nan 0.000 0.452 220 G N 0.170 108.929 108.800 -0.068 0.000 2.440 220 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 220 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 220 G C 1.743 176.600 174.900 -0.071 0.000 1.154 220 G CA 1.139 46.193 45.100 -0.076 0.000 0.767 220 G HN 0.264 nan 8.290 nan 0.000 0.552 221 V N 0.679 120.554 119.914 -0.065 0.000 2.343 221 V HA -0.183 3.937 4.120 0.000 0.000 0.247 221 V C 2.775 178.906 176.094 0.063 0.000 1.051 221 V CA 2.150 64.425 62.300 -0.041 0.000 1.036 221 V CB -0.500 31.242 31.823 -0.135 0.000 0.654 221 V HN 0.403 nan 8.190 nan 0.000 0.451 222 R N 0.194 120.769 120.500 0.124 0.000 2.070 222 R HA -0.167 4.173 4.340 0.000 0.000 0.233 222 R C 2.612 178.988 176.300 0.126 0.000 1.137 222 R CA 1.744 58.048 56.100 0.340 0.000 0.945 222 R CB -0.189 30.316 30.300 0.342 0.000 0.845 222 R HN 0.469 nan 8.270 nan 0.000 0.430 223 R N 0.276 120.716 120.500 -0.101 0.000 2.073 223 R HA -0.174 4.166 4.340 0.000 0.000 0.234 223 R C 2.469 178.679 176.300 -0.149 0.000 1.134 223 R CA 1.896 57.785 56.100 -0.351 0.000 0.952 223 R CB -0.609 29.192 30.300 -0.833 0.000 0.850 223 R HN 0.378 nan 8.270 nan 0.000 0.433 224 M N 1.100 120.639 119.600 -0.101 0.000 2.080 224 M HA -0.178 4.302 4.480 0.000 0.000 0.260 224 M C 1.969 178.222 176.300 -0.079 0.000 1.068 224 M CA 1.810 57.076 55.300 -0.057 0.000 1.109 224 M CB -0.035 32.541 32.600 -0.039 0.000 1.342 224 M HN -0.014 nan 8.290 nan 0.000 0.405 225 V N 0.668 120.511 119.914 -0.118 0.000 2.358 225 V HA -0.250 3.870 4.120 0.000 0.000 0.246 225 V C 2.322 178.178 176.094 -0.395 0.000 1.047 225 V CA 2.303 64.425 62.300 -0.298 0.000 1.035 225 V CB -1.040 30.501 31.823 -0.471 0.000 0.658 225 V HN 0.620 nan 8.190 nan 0.000 0.452 226 E N 0.287 120.343 120.200 -0.240 0.000 2.058 226 E HA -0.209 4.141 4.350 0.000 0.000 0.194 226 E C 2.222 178.811 176.600 -0.018 0.000 0.997 226 E CA 1.900 58.262 56.400 -0.063 0.000 0.801 226 E CB -0.072 29.752 29.700 0.206 0.000 0.746 226 E HN 0.395 nan 8.360 nan 0.000 0.450 227 V N 1.300 121.233 119.914 0.031 0.000 2.287 227 V HA -0.300 3.820 4.120 0.000 0.000 0.248 227 V C 2.487 178.570 176.094 -0.018 0.000 1.053 227 V CA 1.956 64.282 62.300 0.044 0.000 1.027 227 V CB -0.886 30.972 31.823 0.058 0.000 0.646 227 V HN 0.474 nan 8.190 nan 0.000 0.447 228 A N -0.447 122.332 122.820 -0.068 0.000 1.902 228 A HA -0.156 4.164 4.320 0.000 0.000 0.217 228 A C 2.233 179.743 177.584 -0.124 0.000 1.181 228 A CA 1.830 53.820 52.037 -0.078 0.000 0.623 228 A CB -0.543 18.402 19.000 -0.092 0.000 0.818 228 A HN 0.493 nan 8.150 nan 0.000 0.443 229 L N -0.534 120.538 121.223 -0.252 0.000 2.017 229 L HA -0.193 4.147 4.340 0.000 0.000 0.208 229 L C 2.757 179.539 176.870 -0.147 0.000 1.073 229 L CA 1.441 56.045 54.840 -0.393 0.000 0.745 229 L CB -0.563 40.919 42.059 -0.963 0.000 0.894 229 L HN 0.407 nan 8.230 nan 0.000 0.432 230 E N 0.208 120.400 120.200 -0.013 0.000 2.038 230 E HA -0.257 4.093 4.350 0.000 0.000 0.195 230 E C 2.279 178.923 176.600 0.072 0.000 1.000 230 E CA 1.477 57.954 56.400 0.128 0.000 0.803 230 E CB -0.306 29.465 29.700 0.118 0.000 0.750 230 E HN 0.501 nan 8.360 nan 0.000 0.448 231 A N 1.677 124.515 122.820 0.031 0.000 1.892 231 A HA -0.194 4.126 4.320 0.000 0.000 0.218 231 A C 2.630 180.233 177.584 0.032 0.000 1.188 231 A CA 2.392 54.445 52.037 0.027 0.000 0.631 231 A CB -1.062 17.951 19.000 0.020 0.000 0.822 231 A HN 0.222 nan 8.150 nan 0.000 0.447 232 V N -2.780 117.148 119.914 0.023 0.000 2.594 232 V HA -0.155 3.965 4.120 0.000 0.000 0.253 232 V C 2.103 178.226 176.094 0.049 0.000 1.069 232 V CA 1.827 64.146 62.300 0.031 0.000 1.082 232 V CB -0.934 30.899 31.823 0.017 0.000 0.680 232 V HN 0.259 nan 8.190 nan 0.000 0.469 233 L N 0.499 121.764 121.223 0.070 0.000 2.478 233 L HA 0.089 4.429 4.340 0.000 0.000 0.223 233 L C 2.409 179.314 176.870 0.058 0.000 1.140 233 L CA 1.437 56.327 54.840 0.083 0.000 0.842 233 L CB -0.853 41.284 42.059 0.131 0.000 0.953 233 L HN 0.443 nan 8.230 nan 0.000 0.452 234 E N -1.151 119.077 120.200 0.048 0.000 2.479 234 E HA 0.088 4.438 4.350 0.000 0.000 0.193 234 E C 0.156 176.772 176.600 0.027 0.000 1.049 234 E CA 0.031 56.451 56.400 0.033 0.000 0.870 234 E CB 0.459 30.175 29.700 0.026 0.000 0.944 234 E HN 0.335 nan 8.360 nan 0.000 0.492 235 V N 0.000 119.933 119.914 0.031 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.317 62.300 0.029 0.000 1.235 235 V CB 0.000 31.842 31.823 0.032 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556