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 2xw7_1_B DATA FIRST_RESID -1 DATA SEQUENCE HMVKTVYYTA SSLDGYIVDE NQSLDWLTSR DITPDGPFGY EQFIETIGVL DATA SEQUENCE VMGASTYEWV VEHGDWSYDQ PAWVLTHRPE IAAESHPMQV FSGDVAELHP DATA SEQUENCE ELVAAAGGKD VWVVGGGDVA AQFVAADLID EIIVSYAPCT LGVGSRVLPM DATA SEQUENCE RSEWVLDDCA RNGDFVCARW KRPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.327 175.328 -0.001 0.000 0.993 -1 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 -1 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 0 M N 2.328 121.731 119.600 -0.328 0.000 2.217 0 M HA 0.283 4.764 4.480 0.000 0.000 0.352 0 M C -0.590 175.325 176.300 -0.641 0.000 1.376 0 M CA -0.160 54.931 55.300 -0.350 0.000 1.107 0 M CB 0.221 32.734 32.600 -0.145 0.000 1.723 0 M HN 0.363 nan 8.290 nan 0.000 0.461 1 V N 7.233 126.936 119.914 -0.352 0.000 2.450 1 V HA 0.018 4.138 4.120 0.000 0.000 0.281 1 V C 0.396 176.406 176.094 -0.139 0.000 1.019 1 V CA 0.188 62.333 62.300 -0.258 0.000 1.062 1 V CB -0.593 31.139 31.823 -0.151 0.000 0.979 1 V HN 0.714 nan 8.190 nan 0.000 0.477 2 K N 3.180 123.533 120.400 -0.077 0.000 2.098 2 K HA 0.549 4.869 4.320 0.000 0.000 0.261 2 K C -0.135 176.518 176.600 0.090 0.000 0.987 2 K CA -0.534 55.782 56.287 0.049 0.000 0.916 2 K CB 1.285 33.855 32.500 0.116 0.000 1.039 2 K HN 0.583 nan 8.250 nan 0.000 0.455 3 T N 1.517 116.155 114.554 0.141 0.000 2.770 3 T HA 0.346 4.696 4.350 0.000 0.000 0.283 3 T C -0.755 174.050 174.700 0.175 0.000 0.988 3 T CA -0.654 61.534 62.100 0.147 0.000 0.957 3 T CB 1.023 70.008 68.868 0.194 0.000 0.930 3 T HN 0.154 nan 8.240 nan 0.000 0.443 4 V N 4.118 124.168 119.914 0.227 0.000 2.531 4 V HA 0.359 4.479 4.120 0.000 0.000 0.301 4 V C -1.184 175.156 176.094 0.410 0.000 1.034 4 V CA -1.038 61.440 62.300 0.298 0.000 0.865 4 V CB 1.621 33.661 31.823 0.361 0.000 0.995 4 V HN 0.813 nan 8.190 nan 0.000 0.424 5 Y N 6.198 126.599 120.300 0.169 0.000 2.404 5 Y HA 0.547 5.097 4.550 0.000 0.000 0.344 5 Y C -1.092 174.893 175.900 0.141 0.000 0.970 5 Y CA -1.515 56.688 58.100 0.171 0.000 1.180 5 Y CB 0.725 39.216 38.460 0.053 0.000 1.138 5 Y HN 0.649 nan 8.280 nan 0.000 0.510 6 Y N 5.836 126.098 120.300 -0.063 0.000 2.326 6 Y HA 0.585 5.135 4.550 0.000 0.000 0.331 6 Y C -0.911 174.805 175.900 -0.307 0.000 0.962 6 Y CA -0.316 57.522 58.100 -0.437 0.000 1.167 6 Y CB 1.381 39.240 38.460 -1.002 0.000 1.148 6 Y HN 0.684 nan 8.280 nan 0.000 0.463 7 T N 4.178 118.223 114.554 -0.848 0.000 2.821 7 T HA 0.800 5.150 4.350 0.000 0.000 0.306 7 T C -1.274 173.039 174.700 -0.645 0.000 1.313 7 T CA -0.204 61.524 62.100 -0.621 0.000 1.012 7 T CB 0.922 69.450 68.868 -0.567 0.000 1.298 7 T HN 0.921 nan 8.240 nan 0.000 0.502 8 A N 1.684 124.243 122.820 -0.434 0.000 2.271 8 A HA 0.855 5.175 4.320 0.000 0.000 0.288 8 A C 0.153 177.666 177.584 -0.119 0.000 1.094 8 A CA -0.307 51.556 52.037 -0.291 0.000 0.828 8 A CB 0.835 19.705 19.000 -0.217 0.000 1.091 8 A HN 1.038 nan 8.150 nan 0.000 0.493 9 S N -0.761 114.960 115.700 0.035 0.000 2.570 9 S HA 0.588 5.058 4.470 0.000 0.000 0.270 9 S C -0.044 174.767 174.600 0.351 0.000 1.149 9 S CA 0.040 58.330 58.200 0.150 0.000 0.837 9 S CB 1.040 64.179 63.200 -0.101 0.000 1.124 9 S HN 1.905 nan 8.310 nan 0.000 0.465 10 S N 2.092 117.903 115.700 0.185 0.000 2.580 10 S HA 0.168 4.638 4.470 0.000 0.000 0.266 10 S C 1.627 176.346 174.600 0.197 0.000 1.354 10 S CA 0.155 58.390 58.200 0.059 0.000 1.008 10 S CB 0.033 63.067 63.200 -0.276 0.000 0.898 10 S HN 1.297 nan 8.310 nan 0.000 0.555 11 L N -0.921 120.386 121.223 0.141 0.000 2.265 11 L HA 0.090 4.431 4.340 0.000 0.000 0.215 11 L C 1.391 178.248 176.870 -0.021 0.000 1.117 11 L CA 1.675 56.559 54.840 0.072 0.000 0.782 11 L CB -0.976 41.056 42.059 -0.045 0.000 0.914 11 L HN 0.785 nan 8.230 nan 0.000 0.441 12 D N -0.695 119.702 120.400 -0.005 0.000 2.342 12 D HA 0.215 4.855 4.640 0.000 0.000 0.221 12 D C 1.413 177.556 176.300 -0.262 0.000 1.101 12 D CA 0.326 54.295 54.000 -0.051 0.000 0.837 12 D CB 0.105 40.938 40.800 0.054 0.000 0.938 12 D HN 0.463 nan 8.370 nan 0.000 0.508 13 G N -0.108 108.543 108.800 -0.247 0.000 2.131 13 G HA2 -0.212 3.748 3.960 0.000 0.000 0.201 13 G HA3 -0.212 3.748 3.960 0.000 0.000 0.201 13 G C -0.648 173.795 174.900 -0.761 0.000 1.000 13 G CA -0.334 44.495 45.100 -0.452 0.000 0.680 13 G HN 0.314 nan 8.290 nan 0.000 0.514 14 Y N -1.002 119.265 120.300 -0.056 0.000 2.429 14 Y HA 0.751 5.301 4.550 0.000 0.000 0.342 14 Y C 1.360 177.222 175.900 -0.063 0.000 1.004 14 Y CA -1.123 56.922 58.100 -0.092 0.000 1.075 14 Y CB 1.329 39.685 38.460 -0.173 0.000 1.214 14 Y HN -0.006 nan 8.280 nan 0.000 0.455 15 I N 0.152 120.824 120.570 0.169 0.000 3.341 15 I HA 0.091 4.261 4.170 0.000 0.000 0.243 15 I C -0.252 176.050 176.117 0.309 0.000 1.094 15 I CA 0.147 61.596 61.300 0.249 0.000 1.507 15 I CB 0.183 38.262 38.000 0.131 0.000 1.441 15 I HN 0.211 nan 8.210 nan 0.000 0.465 16 V N 3.119 123.121 119.914 0.146 0.000 2.509 16 V HA 0.106 4.226 4.120 0.000 0.000 0.284 16 V C -0.517 175.621 176.094 0.074 0.000 1.047 16 V CA -0.647 61.711 62.300 0.097 0.000 0.952 16 V CB 1.140 32.965 31.823 0.004 0.000 0.988 16 V HN 0.396 nan 8.190 nan 0.000 0.469 17 D N 2.854 123.308 120.400 0.091 0.000 2.451 17 D HA 0.075 4.715 4.640 0.000 0.000 0.259 17 D C 1.044 177.330 176.300 -0.023 0.000 1.201 17 D CA -0.444 53.534 54.000 -0.037 0.000 1.028 17 D CB 0.570 41.338 40.800 -0.054 0.000 1.095 17 D HN 0.724 nan 8.370 nan 0.000 0.539 18 E N -0.708 119.452 120.200 -0.067 0.000 2.472 18 E HA -0.168 4.182 4.350 0.000 0.000 0.200 18 E C 0.147 176.749 176.600 0.003 0.000 1.046 18 E CA 0.699 57.071 56.400 -0.047 0.000 0.871 18 E CB -0.677 28.974 29.700 -0.080 0.000 0.806 18 E HN 0.500 nan 8.360 nan 0.000 0.533 19 N N 0.508 119.229 118.700 0.034 0.000 2.238 19 N HA 0.009 4.749 4.740 0.000 0.000 0.222 19 N C -0.459 175.113 175.510 0.103 0.000 1.133 19 N CA -0.016 53.074 53.050 0.066 0.000 0.854 19 N CB 0.472 39.005 38.487 0.076 0.000 1.041 19 N HN -0.009 nan 8.380 nan 0.000 0.510 20 Q N 0.328 120.182 119.800 0.090 0.000 2.481 20 Q HA -0.188 4.152 4.340 0.000 0.000 0.258 20 Q C -0.915 175.178 176.000 0.155 0.000 0.961 20 Q CA 0.699 56.568 55.803 0.111 0.000 1.121 20 Q CB -1.836 26.982 28.738 0.132 0.000 1.503 20 Q HN 0.511 nan 8.270 nan 0.000 0.544 21 S N -1.678 114.113 115.700 0.152 0.000 2.648 21 S HA 0.757 5.227 4.470 0.000 0.000 0.305 21 S C 0.103 174.736 174.600 0.055 0.000 1.094 21 S CA -1.022 57.279 58.200 0.169 0.000 0.983 21 S CB 1.445 64.827 63.200 0.303 0.000 1.101 21 S HN 0.157 nan 8.310 nan 0.000 0.514 22 L N 2.097 123.217 121.223 -0.172 0.000 3.036 22 L HA 0.359 4.700 4.340 0.000 0.000 0.237 22 L C 0.550 177.241 176.870 -0.298 0.000 1.319 22 L CA 0.265 54.911 54.840 -0.324 0.000 1.112 22 L CB -1.263 40.431 42.059 -0.609 0.000 1.480 22 L HN 0.717 nan 8.230 nan 0.000 0.506 23 D N 0.707 121.103 120.400 -0.007 0.000 2.077 23 D HA -0.181 4.460 4.640 0.000 0.000 0.196 23 D C 1.996 178.272 176.300 -0.041 0.000 0.986 23 D CA 1.111 55.143 54.000 0.054 0.000 0.829 23 D CB 0.008 40.925 40.800 0.196 0.000 0.983 23 D HN 0.505 nan 8.370 nan 0.000 0.453 24 W N 0.875 122.194 121.300 0.031 0.000 2.662 24 W HA -0.052 4.608 4.660 -0.000 0.000 0.249 24 W C 1.013 177.548 176.519 0.027 0.000 1.251 24 W CA 0.197 57.554 57.345 0.020 0.000 1.277 24 W CB -1.089 28.376 29.460 0.008 0.000 1.140 24 W HN 0.064 nan 8.180 nan 0.000 0.645 25 L N 1.229 121.949 121.223 -0.839 0.000 2.470 25 L HA -0.054 4.286 4.340 0.000 0.000 0.219 25 L C 2.692 179.408 176.870 -0.256 0.000 1.071 25 L CA 1.615 56.017 54.840 -0.730 0.000 0.850 25 L CB -0.313 41.147 42.059 -0.999 0.000 1.040 25 L HN -0.062 nan 8.230 nan 0.000 0.475 26 T N -5.067 109.374 114.554 -0.189 0.000 3.043 26 T HA -0.003 4.347 4.350 0.000 0.000 0.263 26 T C 1.400 176.092 174.700 -0.014 0.000 1.094 26 T CA 0.430 62.483 62.100 -0.079 0.000 1.127 26 T CB 0.031 68.876 68.868 -0.038 0.000 0.905 26 T HN 0.012 nan 8.240 nan 0.000 0.490 27 S N 1.480 117.179 115.700 -0.001 0.000 2.618 27 S HA 0.289 4.759 4.470 0.000 0.000 0.242 27 S C 0.286 174.908 174.600 0.037 0.000 0.972 27 S CA -0.604 57.610 58.200 0.023 0.000 1.004 27 S CB -0.036 63.179 63.200 0.025 0.000 0.778 27 S HN 0.363 nan 8.310 nan 0.000 0.459 28 R N 1.730 122.270 120.500 0.067 0.000 2.540 28 R HA 0.307 4.647 4.340 0.000 0.000 0.287 28 R C -0.645 175.762 176.300 0.179 0.000 0.980 28 R CA -0.687 55.475 56.100 0.103 0.000 0.966 28 R CB 0.661 31.029 30.300 0.113 0.000 1.106 28 R HN 0.136 nan 8.270 nan 0.000 0.480 29 D N 1.685 122.173 120.400 0.147 0.000 2.348 29 D HA 0.283 4.923 4.640 0.000 0.000 0.253 29 D C -0.731 175.722 176.300 0.255 0.000 1.161 29 D CA -0.065 54.023 54.000 0.145 0.000 0.876 29 D CB 0.519 41.373 40.800 0.091 0.000 1.160 29 D HN 0.349 nan 8.370 nan 0.000 0.459 30 I N 1.785 122.455 120.570 0.166 0.000 2.994 30 I HA 0.419 4.589 4.170 0.000 0.000 0.306 30 I C -1.066 175.087 176.117 0.061 0.000 1.195 30 I CA -0.336 61.032 61.300 0.114 0.000 1.001 30 I CB 2.551 40.510 38.000 -0.069 0.000 1.244 30 I HN 0.310 nan 8.210 nan 0.000 0.437 31 T N 6.969 121.553 114.554 0.049 0.000 2.977 31 T HA 0.316 4.666 4.350 0.000 0.000 0.346 31 T C -2.177 172.548 174.700 0.042 0.000 1.140 31 T CA -0.923 61.204 62.100 0.045 0.000 1.040 31 T CB 1.226 70.121 68.868 0.045 0.000 1.046 31 T HN 0.381 nan 8.240 nan 0.000 0.494 32 P HA -0.159 nan 4.420 nan 0.000 0.217 32 P C 1.085 178.429 177.300 0.073 0.000 1.151 32 P CA 1.219 64.375 63.100 0.093 0.000 0.849 32 P CB 0.160 31.929 31.700 0.114 0.000 0.787 33 D N -2.163 118.263 120.400 0.042 0.000 2.368 33 D HA 0.125 4.766 4.640 0.000 0.000 0.218 33 D C 1.061 177.358 176.300 -0.005 0.000 1.112 33 D CA -0.169 53.840 54.000 0.015 0.000 0.834 33 D CB -0.669 40.136 40.800 0.010 0.000 0.953 33 D HN -0.003 nan 8.370 nan 0.000 0.505 34 G N 0.701 109.505 108.800 0.006 0.000 2.508 34 G HA2 0.400 4.360 3.960 0.000 0.000 0.278 34 G HA3 0.400 4.360 3.960 0.000 0.000 0.278 34 G C -2.556 172.319 174.900 -0.043 0.000 1.389 34 G CA -1.317 43.776 45.100 -0.011 0.000 1.050 34 G HN -0.001 nan 8.290 nan 0.000 0.522 35 P HA 0.178 nan 4.420 nan 0.000 0.267 35 P C -0.385 176.865 177.300 -0.084 0.000 1.209 35 P CA 0.055 63.033 63.100 -0.204 0.000 0.763 35 P CB 0.007 31.607 31.700 -0.167 0.000 0.816 36 F N 0.206 120.146 119.950 -0.017 0.000 2.973 36 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 36 F C 1.387 177.208 175.800 0.034 0.000 0.737 36 F CA 1.342 59.342 58.000 -0.000 0.000 1.151 36 F CB -2.389 36.593 39.000 -0.030 0.000 1.440 36 F HN 0.412 nan 8.300 nan 0.000 0.367 37 G N -1.134 107.737 108.800 0.119 0.000 2.569 37 G HA2 0.194 4.154 3.960 0.000 0.000 0.249 37 G HA3 0.194 4.154 3.960 0.000 0.000 0.249 37 G C 0.453 175.435 174.900 0.136 0.000 1.216 37 G CA 0.003 45.172 45.100 0.115 0.000 0.845 37 G HN 0.287 nan 8.290 nan 0.000 0.568 38 Y N -0.076 120.259 120.300 0.057 0.000 2.165 38 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 38 Y C 2.679 178.599 175.900 0.035 0.000 1.155 38 Y CA 2.648 60.781 58.100 0.054 0.000 1.164 38 Y CB 0.026 38.531 38.460 0.075 0.000 0.978 38 Y HN 0.772 nan 8.280 nan 0.000 0.513 39 E N -0.519 119.724 120.200 0.072 0.000 2.058 39 E HA -0.266 4.084 4.350 0.000 0.000 0.194 39 E C 1.944 178.469 176.600 -0.125 0.000 0.997 39 E CA 1.714 58.102 56.400 -0.021 0.000 0.801 39 E CB -0.139 29.594 29.700 0.055 0.000 0.746 39 E HN 0.581 nan 8.360 nan 0.000 0.450 40 Q N -0.293 119.454 119.800 -0.089 0.000 2.123 40 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 40 Q C 2.114 178.008 176.000 -0.177 0.000 0.966 40 Q CA 0.957 56.691 55.803 -0.114 0.000 0.845 40 Q CB -0.501 28.185 28.738 -0.086 0.000 0.907 40 Q HN 0.366 nan 8.270 nan 0.000 0.439 41 F N 1.873 121.588 119.950 -0.393 0.000 2.075 41 F HA -0.205 4.322 4.527 0.000 0.000 0.297 41 F C 2.113 177.557 175.800 -0.593 0.000 1.113 41 F CA 1.009 58.666 58.000 -0.571 0.000 1.218 41 F CB -0.348 38.082 39.000 -0.949 0.000 0.984 41 F HN 0.023 nan 8.300 nan 0.000 0.472 42 I N 1.354 121.424 120.570 -0.835 0.000 2.454 42 I HA -0.232 3.938 4.170 0.000 0.000 0.254 42 I C 2.436 178.254 176.117 -0.498 0.000 1.156 42 I CA 1.802 62.615 61.300 -0.812 0.000 1.433 42 I CB -0.912 36.622 38.000 -0.777 0.000 1.082 42 I HN 0.504 nan 8.210 nan 0.000 0.432 43 E N -0.654 119.317 120.200 -0.382 0.000 2.427 43 E HA -0.170 4.180 4.350 0.000 0.000 0.196 43 E C 1.668 178.121 176.600 -0.245 0.000 1.028 43 E CA 1.302 57.560 56.400 -0.236 0.000 0.864 43 E CB -0.618 28.984 29.700 -0.165 0.000 0.813 43 E HN 0.577 nan 8.360 nan 0.000 0.514 44 T N -0.946 113.391 114.554 -0.361 0.000 3.129 44 T HA 0.163 4.513 4.350 0.000 0.000 0.251 44 T C 0.808 175.338 174.700 -0.283 0.000 1.117 44 T CA -0.346 61.576 62.100 -0.296 0.000 1.034 44 T CB -0.064 68.621 68.868 -0.304 0.000 0.968 44 T HN -0.013 nan 8.240 nan 0.000 0.526 45 I N 2.023 122.383 120.570 -0.351 0.000 2.353 45 I HA 0.485 4.655 4.170 0.000 0.000 0.293 45 I C 1.401 177.478 176.117 -0.068 0.000 0.992 45 I CA -0.716 60.446 61.300 -0.230 0.000 1.268 45 I CB 0.966 38.791 38.000 -0.290 0.000 1.387 45 I HN 0.307 nan 8.210 nan 0.000 0.478 46 G N 4.778 113.573 108.800 -0.008 0.000 2.850 46 G HA2 0.302 4.262 3.960 0.000 0.000 0.211 46 G HA3 0.302 4.262 3.960 0.000 0.000 0.211 46 G C 0.086 175.039 174.900 0.089 0.000 1.124 46 G CA 0.177 45.297 45.100 0.034 0.000 0.769 46 G HN 0.397 nan 8.290 nan 0.000 0.535 47 V N 0.214 120.193 119.914 0.107 0.000 3.012 47 V HA 0.707 4.827 4.120 0.000 0.000 0.307 47 V C -1.778 174.423 176.094 0.177 0.000 1.166 47 V CA -0.827 61.572 62.300 0.165 0.000 0.974 47 V CB 2.415 34.325 31.823 0.145 0.000 1.040 47 V HN 0.018 nan 8.190 nan 0.000 0.428 48 L N 4.829 126.161 121.223 0.182 0.000 2.342 48 L HA 0.865 5.205 4.340 0.000 0.000 0.271 48 L C -0.491 176.444 176.870 0.108 0.000 1.008 48 L CA -0.397 54.494 54.840 0.085 0.000 0.818 48 L CB 1.911 43.919 42.059 -0.085 0.000 1.296 48 L HN 0.550 nan 8.230 nan 0.000 0.427 49 V N 4.653 124.572 119.914 0.009 0.000 2.808 49 V HA 0.825 4.945 4.120 0.000 0.000 0.308 49 V C -1.076 175.027 176.094 0.015 0.000 1.099 49 V CA -0.423 61.926 62.300 0.083 0.000 0.920 49 V CB 1.945 33.825 31.823 0.096 0.000 1.014 49 V HN 0.836 nan 8.190 nan 0.000 0.425 50 M N 4.942 124.598 119.600 0.095 0.000 2.644 50 M HA 0.841 5.321 4.480 0.000 0.000 0.273 50 M C -0.111 176.273 176.300 0.140 0.000 1.253 50 M CA -0.417 54.933 55.300 0.084 0.000 0.852 50 M CB 1.777 34.413 32.600 0.060 0.000 1.708 50 M HN 0.792 nan 8.290 nan 0.000 0.471 51 G N 0.160 109.038 108.800 0.131 0.000 2.599 51 G HA2 0.528 4.488 3.960 0.000 0.000 0.264 51 G HA3 0.528 4.488 3.960 0.000 0.000 0.264 51 G C 0.685 175.680 174.900 0.158 0.000 1.200 51 G CA -0.255 44.925 45.100 0.133 0.000 0.896 51 G HN 1.057 nan 8.290 nan 0.000 0.536 52 A N 0.185 123.090 122.820 0.142 0.000 1.883 52 A HA -0.068 4.252 4.320 0.000 0.000 0.217 52 A C 2.673 180.387 177.584 0.217 0.000 1.186 52 A CA 2.479 54.618 52.037 0.171 0.000 0.624 52 A CB -0.795 18.284 19.000 0.132 0.000 0.822 52 A HN 0.577 nan 8.150 nan 0.000 0.444 53 S N -0.488 115.317 115.700 0.175 0.000 2.382 53 S HA -0.128 4.342 4.470 0.000 0.000 0.228 53 S C 2.027 176.749 174.600 0.203 0.000 1.027 53 S CA 1.746 60.053 58.200 0.178 0.000 0.991 53 S CB -0.584 62.697 63.200 0.135 0.000 0.823 53 S HN 0.711 nan 8.310 nan 0.000 0.469 54 T N 0.880 115.539 114.554 0.174 0.000 2.708 54 T HA -0.122 4.229 4.350 0.000 0.000 0.266 54 T C 1.556 176.405 174.700 0.249 0.000 1.037 54 T CA 1.432 63.632 62.100 0.166 0.000 1.146 54 T CB -0.470 68.460 68.868 0.104 0.000 0.865 54 T HN 0.525 nan 8.240 nan 0.000 0.435 55 Y N 2.005 122.393 120.300 0.147 0.000 2.181 55 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 55 Y C 2.321 178.302 175.900 0.136 0.000 1.146 55 Y CA 1.513 59.699 58.100 0.144 0.000 1.164 55 Y CB -0.228 38.301 38.460 0.114 0.000 0.982 55 Y HN 0.297 nan 8.280 nan 0.000 0.515 56 E N -0.512 119.819 120.200 0.219 0.000 2.058 56 E HA -0.300 4.051 4.350 0.000 0.000 0.194 56 E C 2.019 178.694 176.600 0.125 0.000 0.997 56 E CA 1.293 57.769 56.400 0.126 0.000 0.801 56 E CB -0.802 29.009 29.700 0.186 0.000 0.746 56 E HN 0.691 nan 8.360 nan 0.000 0.450 57 W N 1.557 122.887 121.300 0.051 0.000 2.342 57 W HA -0.184 4.476 4.660 0.000 0.000 0.297 57 W C 1.772 178.348 176.519 0.095 0.000 1.213 57 W CA 1.134 58.548 57.345 0.115 0.000 1.251 57 W CB -0.207 29.272 29.460 0.031 0.000 1.136 57 W HN -0.089 nan 8.180 nan 0.000 0.526 58 V N 0.633 120.695 119.914 0.247 0.000 2.427 58 V HA -0.286 3.834 4.120 0.000 0.000 0.248 58 V C 2.238 178.186 176.094 -0.244 0.000 1.051 58 V CA 1.685 64.072 62.300 0.144 0.000 1.048 58 V CB -0.909 31.059 31.823 0.242 0.000 0.666 58 V HN -0.003 nan 8.190 nan 0.000 0.456 59 V N -0.266 119.357 119.914 -0.484 0.000 2.407 59 V HA -0.173 3.947 4.120 0.000 0.000 0.245 59 V C 2.313 178.243 176.094 -0.273 0.000 1.041 59 V CA 1.749 63.693 62.300 -0.593 0.000 1.040 59 V CB -0.457 31.025 31.823 -0.568 0.000 0.671 59 V HN 0.596 nan 8.190 nan 0.000 0.455 60 E N -1.024 119.051 120.200 -0.208 0.000 2.208 60 E HA -0.129 4.221 4.350 0.000 0.000 0.193 60 E C 1.944 178.286 176.600 -0.429 0.000 0.988 60 E CA 0.896 57.144 56.400 -0.254 0.000 0.828 60 E CB -0.050 29.513 29.700 -0.228 0.000 0.763 60 E HN 0.698 nan 8.360 nan 0.000 0.478 61 H N -0.868 117.970 119.070 -0.386 0.000 2.592 61 H HA 0.119 4.675 4.556 0.000 0.000 0.265 61 H C 1.349 176.587 175.328 -0.149 0.000 0.955 61 H CA 0.522 56.345 56.048 -0.375 0.000 1.175 61 H CB 0.742 30.095 29.762 -0.682 0.000 1.433 61 H HN 0.266 nan 8.280 nan 0.000 0.537 62 G N 2.133 110.924 108.800 -0.016 0.000 2.393 62 G HA2 -0.321 3.639 3.960 0.000 0.000 0.304 62 G HA3 -0.321 3.639 3.960 0.000 0.000 0.304 62 G C 0.569 175.564 174.900 0.158 0.000 0.977 62 G CA 1.266 46.422 45.100 0.093 0.000 0.803 62 G HN 0.387 nan 8.290 nan 0.000 0.511 63 D N -1.686 118.835 120.400 0.202 0.000 2.402 63 D HA 0.313 4.953 4.640 0.000 0.000 0.216 63 D C -0.027 176.471 176.300 0.330 0.000 1.128 63 D CA -0.336 53.787 54.000 0.205 0.000 0.833 63 D CB 0.060 40.961 40.800 0.168 0.000 0.971 63 D HN 0.483 nan 8.370 nan 0.000 0.503 64 W N 0.476 121.868 121.300 0.153 0.000 3.274 64 W HA 0.512 5.173 4.660 0.001 0.000 0.327 64 W C -1.422 175.224 176.519 0.212 0.000 1.172 64 W CA -0.986 56.464 57.345 0.176 0.000 1.217 64 W CB 0.902 30.483 29.460 0.202 0.000 1.376 64 W HN -0.316 nan 8.180 nan 0.000 0.507 65 S N 4.266 119.756 115.700 -0.350 0.000 2.638 65 S HA 0.882 5.352 4.470 0.000 0.000 0.298 65 S C -1.432 172.856 174.600 -0.519 0.000 1.111 65 S CA -0.256 57.668 58.200 -0.460 0.000 1.027 65 S CB 0.765 63.858 63.200 -0.178 0.000 1.064 65 S HN 0.838 nan 8.310 nan 0.000 0.525 66 Y N 0.420 120.484 120.300 -0.393 0.000 2.522 66 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 66 Y C -0.896 174.930 175.900 -0.124 0.000 1.198 66 Y CA -1.071 56.898 58.100 -0.218 0.000 1.112 66 Y CB -0.001 38.280 38.460 -0.299 0.000 1.342 66 Y HN 0.550 nan 8.280 nan 0.000 0.460 67 D N -0.233 120.242 120.400 0.125 0.000 2.469 67 D HA 0.161 4.801 4.640 0.000 0.000 0.213 67 D C -0.357 176.027 176.300 0.140 0.000 1.135 67 D CA -0.127 53.910 54.000 0.061 0.000 0.834 67 D CB 0.421 41.227 40.800 0.010 0.000 1.009 67 D HN 0.524 nan 8.370 nan 0.000 0.507 68 Q N 1.949 121.883 119.800 0.224 0.000 2.432 68 Q HA 0.255 4.595 4.340 0.000 0.000 0.264 68 Q C -2.117 174.018 176.000 0.225 0.000 1.035 68 Q CA -1.060 54.861 55.803 0.196 0.000 0.908 68 Q CB 0.014 28.865 28.738 0.188 0.000 1.280 68 Q HN 0.159 nan 8.270 nan 0.000 0.455 69 P HA 0.184 nan 4.420 nan 0.000 0.272 69 P C -1.483 175.932 177.300 0.192 0.000 1.223 69 P CA -0.213 62.970 63.100 0.138 0.000 0.784 69 P CB 0.857 32.620 31.700 0.106 0.000 0.923 70 A N 2.806 125.680 122.820 0.090 0.000 2.393 70 A HA 0.622 4.942 4.320 0.000 0.000 0.306 70 A C -1.363 176.250 177.584 0.048 0.000 1.050 70 A CA -0.653 51.464 52.037 0.132 0.000 0.724 70 A CB 1.277 20.346 19.000 0.116 0.000 1.248 70 A HN 0.534 nan 8.150 nan 0.000 0.424 71 W N 2.245 123.556 121.300 0.018 0.000 2.632 71 W HA 0.551 5.211 4.660 0.000 0.000 0.328 71 W C -1.266 175.266 176.519 0.021 0.000 1.044 71 W CA -0.438 56.922 57.345 0.024 0.000 1.225 71 W CB 2.277 31.753 29.460 0.026 0.000 1.396 71 W HN 0.477 nan 8.180 nan 0.000 0.499 72 V N 5.288 125.291 119.914 0.148 0.000 2.448 72 V HA 0.315 4.435 4.120 0.000 0.000 0.295 72 V C 0.126 176.300 176.094 0.133 0.000 1.025 72 V CA -0.854 61.492 62.300 0.077 0.000 0.859 72 V CB 1.842 33.564 31.823 -0.170 0.000 0.988 72 V HN 0.279 nan 8.190 nan 0.000 0.431 73 L N 4.875 126.191 121.223 0.156 0.000 2.385 73 L HA 0.503 4.843 4.340 0.000 0.000 0.285 73 L C 0.279 177.160 176.870 0.018 0.000 1.125 73 L CA 0.485 55.406 54.840 0.136 0.000 0.890 73 L CB 0.501 42.657 42.059 0.163 0.000 1.251 73 L HN 0.733 nan 8.230 nan 0.000 0.445 74 T N -0.450 114.063 114.554 -0.070 0.000 2.894 74 T HA 0.348 4.699 4.350 0.000 0.000 0.309 74 T C 0.167 174.734 174.700 -0.222 0.000 1.208 74 T CA -0.483 61.560 62.100 -0.095 0.000 1.016 74 T CB 1.122 69.978 68.868 -0.020 0.000 1.192 74 T HN 0.595 nan 8.240 nan 0.000 0.491 75 H N 1.458 120.528 119.070 0.000 0.000 2.551 75 H HA 0.399 4.955 4.556 0.000 0.000 0.271 75 H C 0.600 175.923 175.328 -0.008 0.000 0.984 75 H CA 0.070 56.108 56.048 -0.017 0.000 1.164 75 H CB 0.404 30.157 29.762 -0.016 0.000 1.437 75 H HN 0.088 nan 8.280 nan 0.000 0.550 76 R N 1.677 122.230 120.500 0.089 0.000 2.860 76 R HA 0.143 4.483 4.340 0.000 0.000 0.282 76 R C -1.959 174.357 176.300 0.027 0.000 1.408 76 R CA -1.388 54.749 56.100 0.062 0.000 1.636 76 R CB 0.840 31.184 30.300 0.073 0.000 1.187 76 R HN 0.189 nan 8.270 nan 0.000 0.611 77 P HA -0.248 nan 4.420 nan 0.000 0.228 77 P C 0.850 178.145 177.300 -0.008 0.000 1.151 77 P CA 1.019 64.106 63.100 -0.021 0.000 0.770 77 P CB 0.354 32.041 31.700 -0.022 0.000 0.786 78 E N 1.782 121.991 120.200 0.015 0.000 2.219 78 E HA -0.203 4.147 4.350 0.000 0.000 0.198 78 E C 1.908 178.540 176.600 0.053 0.000 0.998 78 E CA 1.312 57.731 56.400 0.031 0.000 0.818 78 E CB -0.812 28.909 29.700 0.035 0.000 0.741 78 E HN 0.400 nan 8.360 nan 0.000 0.477 79 I N -0.958 119.650 120.570 0.064 0.000 2.916 79 I HA 0.106 4.276 4.170 0.000 0.000 0.267 79 I C 1.140 177.389 176.117 0.219 0.000 1.263 79 I CA 0.294 61.674 61.300 0.134 0.000 1.471 79 I CB -0.524 37.580 38.000 0.172 0.000 1.089 79 I HN -0.014 nan 8.210 nan 0.000 0.468 80 A N 2.010 124.884 122.820 0.090 0.000 2.567 80 A HA 0.499 4.819 4.320 0.000 0.000 0.240 80 A C 0.432 178.161 177.584 0.242 0.000 1.053 80 A CA 0.490 52.594 52.037 0.112 0.000 0.755 80 A CB -0.233 18.763 19.000 -0.007 0.000 0.978 80 A HN 0.659 nan 8.150 nan 0.000 0.507 81 A N 2.264 125.315 122.820 0.384 0.000 2.331 81 A HA 0.559 4.880 4.320 0.000 0.000 0.320 81 A C 0.714 178.416 177.584 0.197 0.000 1.138 81 A CA -0.455 51.722 52.037 0.234 0.000 0.790 81 A CB 0.504 19.612 19.000 0.180 0.000 1.206 81 A HN 0.915 nan 8.150 nan 0.000 0.470 82 E N 1.207 121.472 120.200 0.108 0.000 2.147 82 E HA -0.242 4.108 4.350 0.000 0.000 0.199 82 E C 1.995 178.621 176.600 0.043 0.000 1.005 82 E CA 1.840 58.276 56.400 0.060 0.000 0.810 82 E CB -0.062 29.655 29.700 0.028 0.000 0.736 82 E HN 0.888 nan 8.360 nan 0.000 0.460 83 S N -0.061 115.678 115.700 0.065 0.000 2.469 83 S HA -0.148 4.322 4.470 0.000 0.000 0.238 83 S C 0.494 175.004 174.600 -0.151 0.000 0.998 83 S CA 0.876 59.074 58.200 -0.004 0.000 0.957 83 S CB -0.117 63.134 63.200 0.085 0.000 0.764 83 S HN 0.259 nan 8.310 nan 0.000 0.514 84 H N 1.642 120.709 119.070 -0.006 0.000 2.607 84 H HA 0.494 5.050 4.556 0.000 0.000 0.248 84 H C -2.975 172.465 175.328 0.186 0.000 1.355 84 H CA -1.704 54.359 56.048 0.025 0.000 1.524 84 H CB 0.849 30.632 29.762 0.036 0.000 1.563 84 H HN 0.278 nan 8.280 nan 0.000 0.509 85 P HA 0.137 nan 4.420 nan 0.000 0.272 85 P C -0.150 177.218 177.300 0.113 0.000 1.223 85 P CA -0.340 62.815 63.100 0.093 0.000 0.784 85 P CB 0.971 32.671 31.700 0.001 0.000 0.923 86 M N 0.822 120.410 119.600 -0.021 0.000 2.694 86 M HA 0.305 4.785 4.480 0.000 0.000 0.276 86 M C -2.232 173.890 176.300 -0.297 0.000 1.167 86 M CA -0.669 54.542 55.300 -0.148 0.000 0.849 86 M CB 2.070 34.601 32.600 -0.116 0.000 1.705 86 M HN 0.271 nan 8.290 nan 0.000 0.504 87 Q N 2.102 121.585 119.800 -0.528 0.000 2.290 87 Q HA 0.671 5.012 4.340 0.000 0.000 0.259 87 Q C -1.569 174.250 176.000 -0.302 0.000 0.941 87 Q CA -0.487 54.975 55.803 -0.569 0.000 0.912 87 Q CB 1.712 29.675 28.738 -1.291 0.000 1.244 87 Q HN 0.618 nan 8.270 nan 0.000 0.441 88 V N 5.279 125.122 119.914 -0.118 0.000 2.686 88 V HA 0.363 4.484 4.120 0.000 0.000 0.295 88 V C -0.475 175.736 176.094 0.195 0.000 1.055 88 V CA -0.003 62.296 62.300 -0.002 0.000 1.050 88 V CB 0.576 32.372 31.823 -0.045 0.000 0.984 88 V HN 0.761 nan 8.190 nan 0.000 0.482 89 F N 4.051 124.053 119.950 0.087 0.000 2.588 89 F HA 0.726 5.253 4.527 0.000 0.000 0.310 89 F C -0.173 175.614 175.800 -0.021 0.000 1.082 89 F CA -0.305 57.755 58.000 0.100 0.000 0.929 89 F CB 2.171 41.302 39.000 0.218 0.000 1.254 89 F HN 0.487 nan 8.300 nan 0.000 0.455 90 S N 3.594 118.741 115.700 -0.921 0.000 2.548 90 S HA 0.997 5.467 4.470 0.000 0.000 0.286 90 S C -0.372 173.632 174.600 -0.993 0.000 1.098 90 S CA -0.050 57.678 58.200 -0.788 0.000 0.930 90 S CB 1.546 64.384 63.200 -0.603 0.000 1.070 90 S HN 2.088 nan 8.310 nan 0.000 0.480 91 G N 1.575 110.120 108.800 -0.425 0.000 2.295 91 G HA2 0.032 3.992 3.960 0.000 0.000 0.195 91 G HA3 0.032 3.992 3.960 0.000 0.000 0.195 91 G C -1.511 173.455 174.900 0.111 0.000 1.269 91 G CA -0.245 44.758 45.100 -0.162 0.000 1.170 91 G HN 0.926 nan 8.290 nan 0.000 0.511 92 D N 1.301 121.800 120.400 0.165 0.000 2.325 92 D HA 0.357 4.997 4.640 0.000 0.000 0.251 92 D C 2.085 178.472 176.300 0.144 0.000 1.196 92 D CA 0.436 54.507 54.000 0.117 0.000 0.866 92 D CB 1.409 42.249 40.800 0.067 0.000 1.101 92 D HN 1.058 nan 8.370 nan 0.000 0.476 93 V N 3.039 122.903 119.914 -0.083 0.000 2.720 93 V HA -0.125 3.996 4.120 0.000 0.000 0.256 93 V C 2.070 177.998 176.094 -0.277 0.000 1.082 93 V CA 1.548 63.645 62.300 -0.338 0.000 1.101 93 V CB -1.026 30.173 31.823 -1.040 0.000 0.693 93 V HN 0.520 nan 8.190 nan 0.000 0.479 94 A N 0.239 122.955 122.820 -0.173 0.000 2.070 94 A HA -0.192 4.128 4.320 0.000 0.000 0.220 94 A C 2.120 179.685 177.584 -0.033 0.000 1.159 94 A CA 1.937 53.921 52.037 -0.090 0.000 0.656 94 A CB -0.522 18.435 19.000 -0.072 0.000 0.800 94 A HN 0.618 nan 8.150 nan 0.000 0.453 95 E N -1.004 119.185 120.200 -0.019 0.000 2.158 95 E HA -0.034 4.316 4.350 0.000 0.000 0.191 95 E C 1.732 178.252 176.600 -0.134 0.000 0.982 95 E CA 0.723 57.135 56.400 0.020 0.000 0.823 95 E CB -0.092 29.728 29.700 0.199 0.000 0.766 95 E HN 0.497 nan 8.360 nan 0.000 0.468 96 L N -0.202 120.765 121.223 -0.427 0.000 2.307 96 L HA 0.006 4.346 4.340 0.000 0.000 0.211 96 L C 2.023 178.650 176.870 -0.406 0.000 1.099 96 L CA 1.459 55.844 54.840 -0.759 0.000 0.816 96 L CB -0.315 40.853 42.059 -1.485 0.000 0.952 96 L HN 0.267 nan 8.230 nan 0.000 0.455 97 H N 0.260 119.165 119.070 -0.275 0.000 2.421 97 H HA -0.044 4.512 4.556 0.000 0.000 0.298 97 H C -0.722 174.508 175.328 -0.162 0.000 1.087 97 H CA 1.485 57.445 56.048 -0.147 0.000 1.330 97 H CB -0.539 29.222 29.762 -0.002 0.000 1.388 97 H HN 0.292 nan 8.280 nan 0.000 0.526 98 P HA -0.117 nan 4.420 nan 0.000 0.217 98 P C 1.492 178.658 177.300 -0.223 0.000 1.150 98 P CA 1.493 64.505 63.100 -0.146 0.000 0.832 98 P CB -0.013 31.649 31.700 -0.063 0.000 0.787 99 E N -0.170 119.872 120.200 -0.263 0.000 2.106 99 E HA -0.132 4.218 4.350 0.000 0.000 0.192 99 E C 1.879 178.194 176.600 -0.475 0.000 0.984 99 E CA 1.115 57.338 56.400 -0.296 0.000 0.806 99 E CB -1.168 28.371 29.700 -0.269 0.000 0.750 99 E HN 0.112 nan 8.360 nan 0.000 0.458 100 L N -0.621 120.213 121.223 -0.649 0.000 2.017 100 L HA -0.157 4.184 4.340 0.000 0.000 0.208 100 L C 2.464 179.080 176.870 -0.424 0.000 1.073 100 L CA 0.986 55.420 54.840 -0.676 0.000 0.745 100 L CB -0.587 41.111 42.059 -0.601 0.000 0.894 100 L HN 0.070 nan 8.230 nan 0.000 0.432 101 V N 0.187 119.837 119.914 -0.439 0.000 2.343 101 V HA -0.294 3.826 4.120 0.000 0.000 0.247 101 V C 2.720 178.703 176.094 -0.184 0.000 1.051 101 V CA 1.892 64.007 62.300 -0.308 0.000 1.036 101 V CB -0.718 30.911 31.823 -0.323 0.000 0.654 101 V HN 0.489 nan 8.190 nan 0.000 0.451 102 A N -0.383 122.337 122.820 -0.167 0.000 1.969 102 A HA 0.029 4.349 4.320 0.000 0.000 0.218 102 A C 2.220 179.774 177.584 -0.050 0.000 1.169 102 A CA 1.618 53.602 52.037 -0.089 0.000 0.635 102 A CB -0.496 18.465 19.000 -0.065 0.000 0.810 102 A HN 0.580 nan 8.150 nan 0.000 0.445 103 A N -0.747 122.039 122.820 -0.056 0.000 2.238 103 A HA 0.479 4.799 4.320 0.000 0.000 0.208 103 A C 1.996 179.599 177.584 0.032 0.000 1.177 103 A CA 1.036 53.096 52.037 0.038 0.000 0.804 103 A CB -0.520 18.574 19.000 0.157 0.000 0.823 103 A HN 0.860 nan 8.150 nan 0.000 0.482 104 A N -0.976 121.827 122.820 -0.028 0.000 2.208 104 A HA 0.396 4.716 4.320 0.000 0.000 0.209 104 A C 1.739 179.322 177.584 -0.001 0.000 1.161 104 A CA 0.938 52.964 52.037 -0.017 0.000 0.782 104 A CB -0.958 18.005 19.000 -0.061 0.000 0.816 104 A HN 1.720 nan 8.150 nan 0.000 0.477 105 G N -1.298 107.502 108.800 -0.000 0.000 2.356 105 G HA2 0.100 4.060 3.960 0.000 0.000 0.296 105 G HA3 0.100 4.060 3.960 0.000 0.000 0.296 105 G C 1.482 176.383 174.900 0.002 0.000 1.022 105 G CA 0.926 46.029 45.100 0.005 0.000 0.961 105 G HN 2.026 nan 8.290 nan 0.000 0.510 106 G N -1.568 107.224 108.800 -0.013 0.000 2.220 106 G HA2 -0.332 3.629 3.960 0.000 0.000 0.269 106 G HA3 -0.332 3.629 3.960 0.000 0.000 0.269 106 G C 0.746 175.665 174.900 0.030 0.000 0.977 106 G CA 1.579 46.675 45.100 -0.005 0.000 0.634 106 G HN 0.980 nan 8.290 nan 0.000 0.539 107 K N 0.142 120.556 120.400 0.022 0.000 2.520 107 K HA 0.529 4.849 4.320 0.000 0.000 0.256 107 K C -0.293 176.311 176.600 0.007 0.000 1.033 107 K CA -0.579 55.731 56.287 0.038 0.000 1.007 107 K CB 0.380 32.879 32.500 -0.002 0.000 1.330 107 K HN 0.110 nan 8.250 nan 0.000 0.507 108 D N 0.052 120.451 120.400 -0.001 0.000 2.385 108 D HA 0.311 4.951 4.640 0.000 0.000 0.254 108 D C -0.813 175.491 176.300 0.006 0.000 1.053 108 D CA -0.489 53.510 54.000 -0.003 0.000 0.992 108 D CB 1.475 42.286 40.800 0.018 0.000 1.145 108 D HN -0.020 nan 8.370 nan 0.000 0.523 109 V N 1.174 121.110 119.914 0.037 0.000 2.398 109 V HA 0.221 4.341 4.120 0.000 0.000 0.286 109 V C -0.890 175.318 176.094 0.190 0.000 1.026 109 V CA -0.862 61.472 62.300 0.058 0.000 0.868 109 V CB 1.614 33.416 31.823 -0.034 0.000 0.982 109 V HN 0.482 nan 8.190 nan 0.000 0.443 110 W N 6.216 127.534 121.300 0.031 0.000 2.294 110 W HA 0.604 5.265 4.660 0.000 0.000 0.314 110 W C -0.726 175.859 176.519 0.111 0.000 1.044 110 W CA -1.394 56.043 57.345 0.154 0.000 1.284 110 W CB 1.204 30.804 29.460 0.233 0.000 1.231 110 W HN 0.342 nan 8.180 nan 0.000 0.419 111 V N 8.820 128.888 119.914 0.257 0.000 2.387 111 V HA -0.031 4.089 4.120 0.000 0.000 0.260 111 V C 0.894 177.028 176.094 0.066 0.000 1.054 111 V CA -0.002 62.304 62.300 0.009 0.000 0.967 111 V CB 0.621 32.370 31.823 -0.124 0.000 1.036 111 V HN 0.566 nan 8.190 nan 0.000 0.481 112 V N 4.364 124.079 119.914 -0.332 0.000 2.488 112 V HA 0.315 4.435 4.120 0.000 0.000 0.246 112 V C 1.205 177.334 176.094 0.058 0.000 1.046 112 V CA 1.648 63.688 62.300 -0.433 0.000 1.053 112 V CB -0.708 30.721 31.823 -0.656 0.000 0.679 112 V HN 1.108 nan 8.190 nan 0.000 0.458 113 G N -1.903 106.960 108.800 0.105 0.000 2.368 113 G HA2 0.414 4.374 3.960 0.000 0.000 0.302 113 G HA3 0.414 4.374 3.960 0.000 0.000 0.302 113 G C -0.257 174.690 174.900 0.078 0.000 1.329 113 G CA -0.464 44.727 45.100 0.152 0.000 0.935 113 G HN 0.509 nan 8.290 nan 0.000 0.590 114 G N -1.039 107.806 108.800 0.074 0.000 2.508 114 G HA2 0.566 4.526 3.960 0.000 0.000 0.278 114 G HA3 0.566 4.526 3.960 0.000 0.000 0.278 114 G C 1.530 176.462 174.900 0.055 0.000 1.389 114 G CA 0.516 45.664 45.100 0.080 0.000 1.050 114 G HN 1.775 nan 8.290 nan 0.000 0.522 115 G N 0.239 109.084 108.800 0.075 0.000 2.469 115 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 115 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 115 G C 1.433 176.316 174.900 -0.028 0.000 1.150 115 G CA 1.746 46.864 45.100 0.029 0.000 0.763 115 G HN 0.718 nan 8.290 nan 0.000 0.561 116 D N 0.667 121.074 120.400 0.012 0.000 2.123 116 D HA -0.122 4.518 4.640 0.000 0.000 0.196 116 D C 2.453 178.761 176.300 0.013 0.000 0.992 116 D CA 1.375 55.385 54.000 0.017 0.000 0.833 116 D CB -0.752 40.071 40.800 0.038 0.000 0.954 116 D HN 0.274 nan 8.370 nan 0.000 0.455 117 V N 1.419 121.348 119.914 0.026 0.000 2.379 117 V HA -0.112 4.008 4.120 0.000 0.000 0.245 117 V C 2.947 179.110 176.094 0.114 0.000 1.044 117 V CA 1.587 63.940 62.300 0.088 0.000 1.036 117 V CB -0.709 31.191 31.823 0.129 0.000 0.664 117 V HN 0.388 nan 8.190 nan 0.000 0.453 118 A N 0.118 122.867 122.820 -0.119 0.000 1.902 118 A HA -0.149 4.172 4.320 0.000 0.000 0.217 118 A C 2.423 179.962 177.584 -0.074 0.000 1.181 118 A CA 2.123 53.962 52.037 -0.331 0.000 0.623 118 A CB -0.821 17.381 19.000 -1.330 0.000 0.818 118 A HN 0.566 nan 8.150 nan 0.000 0.443 119 A N -0.752 122.032 122.820 -0.060 0.000 1.940 119 A HA -0.236 4.084 4.320 0.000 0.000 0.219 119 A C 2.121 179.711 177.584 0.011 0.000 1.176 119 A CA 1.759 53.797 52.037 0.002 0.000 0.631 119 A CB -0.576 18.424 19.000 0.000 0.000 0.814 119 A HN 0.674 nan 8.150 nan 0.000 0.446 120 Q N -1.573 118.219 119.800 -0.013 0.000 2.084 120 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 120 Q C 1.826 177.734 176.000 -0.153 0.000 0.978 120 Q CA 1.606 57.352 55.803 -0.096 0.000 0.844 120 Q CB -0.304 28.340 28.738 -0.158 0.000 0.898 120 Q HN 0.725 nan 8.270 nan 0.000 0.426 121 F N -0.139 119.786 119.950 -0.042 0.000 2.102 121 F HA -0.229 4.298 4.527 0.000 0.000 0.298 121 F C 2.315 178.097 175.800 -0.029 0.000 1.105 121 F CA 0.926 58.899 58.000 -0.046 0.000 1.239 121 F CB -0.611 38.369 39.000 -0.033 0.000 0.991 121 F HN -0.123 nan 8.300 nan 0.000 0.474 122 V N -0.009 120.016 119.914 0.184 0.000 2.332 122 V HA -0.342 3.778 4.120 0.000 0.000 0.248 122 V C 2.550 178.663 176.094 0.031 0.000 1.055 122 V CA 1.852 64.237 62.300 0.142 0.000 1.038 122 V CB -1.366 30.579 31.823 0.203 0.000 0.651 122 V HN 0.384 nan 8.190 nan 0.000 0.450 123 A N -0.247 122.576 122.820 0.005 0.000 1.972 123 A HA 0.007 4.327 4.320 0.000 0.000 0.219 123 A C 2.127 179.681 177.584 -0.049 0.000 1.169 123 A CA 1.707 53.725 52.037 -0.031 0.000 0.635 123 A CB -0.487 18.492 19.000 -0.035 0.000 0.810 123 A HN 0.618 nan 8.150 nan 0.000 0.446 124 A N -1.242 121.543 122.820 -0.060 0.000 2.337 124 A HA 0.360 4.680 4.320 0.000 0.000 0.227 124 A C 0.672 178.217 177.584 -0.065 0.000 1.259 124 A CA 0.860 52.852 52.037 -0.076 0.000 0.870 124 A CB -0.442 18.485 19.000 -0.122 0.000 0.927 124 A HN 0.506 nan 8.150 nan 0.000 0.497 125 D N -1.586 118.787 120.400 -0.045 0.000 2.772 125 D HA -0.165 4.475 4.640 0.000 0.000 0.233 125 D C 0.370 176.649 176.300 -0.034 0.000 1.143 125 D CA 1.000 54.973 54.000 -0.045 0.000 0.700 125 D CB -1.558 39.205 40.800 -0.061 0.000 1.076 125 D HN 0.482 nan 8.370 nan 0.000 0.430 126 L N -0.512 120.704 121.223 -0.012 0.000 2.616 126 L HA 0.219 4.559 4.340 0.000 0.000 0.229 126 L C 0.777 177.677 176.870 0.049 0.000 1.110 126 L CA -0.238 54.549 54.840 -0.088 0.000 0.884 126 L CB 0.210 42.158 42.059 -0.184 0.000 1.115 126 L HN 0.121 nan 8.230 nan 0.000 0.481 127 I N 0.562 121.234 120.570 0.170 0.000 2.315 127 I HA 0.073 4.243 4.170 0.000 0.000 0.291 127 I C 0.671 176.977 176.117 0.315 0.000 1.006 127 I CA 0.172 61.626 61.300 0.256 0.000 1.265 127 I CB 1.286 39.506 38.000 0.367 0.000 1.387 127 I HN 0.092 nan 8.210 nan 0.000 0.475 128 D N 4.554 125.109 120.400 0.259 0.000 2.213 128 D HA 0.034 4.674 4.640 0.000 0.000 0.205 128 D C 0.190 176.679 176.300 0.315 0.000 0.961 128 D CA 1.024 55.181 54.000 0.261 0.000 0.853 128 D CB 0.883 41.796 40.800 0.187 0.000 0.967 128 D HN 0.602 nan 8.370 nan 0.000 0.496 129 E N 0.155 120.511 120.200 0.260 0.000 2.343 129 E HA 0.363 4.713 4.350 0.000 0.000 0.278 129 E C -0.916 175.709 176.600 0.041 0.000 0.910 129 E CA -0.622 55.877 56.400 0.165 0.000 0.757 129 E CB 2.762 32.556 29.700 0.157 0.000 1.218 129 E HN -0.143 nan 8.360 nan 0.000 0.435 130 I N 3.119 123.603 120.570 -0.145 0.000 2.433 130 I HA 0.478 4.648 4.170 0.000 0.000 0.292 130 I C -0.291 175.745 176.117 -0.134 0.000 1.001 130 I CA -0.630 60.554 61.300 -0.192 0.000 1.119 130 I CB 1.062 38.796 38.000 -0.444 0.000 1.289 130 I HN 0.530 nan 8.210 nan 0.000 0.438 131 I N 6.083 126.514 120.570 -0.232 0.000 2.439 131 I HA 0.400 4.570 4.170 0.000 0.000 0.283 131 I C -0.611 175.192 176.117 -0.523 0.000 1.023 131 I CA -0.735 60.350 61.300 -0.359 0.000 1.100 131 I CB 2.183 40.028 38.000 -0.260 0.000 1.238 131 I HN 0.125 nan 8.210 nan 0.000 0.445 132 V N 4.505 124.130 119.914 -0.483 0.000 2.459 132 V HA 0.351 4.471 4.120 0.000 0.000 0.295 132 V C 0.162 175.874 176.094 -0.637 0.000 1.029 132 V CA -0.475 61.446 62.300 -0.632 0.000 0.874 132 V CB 1.893 33.307 31.823 -0.682 0.000 0.985 132 V HN 0.722 nan 8.190 nan 0.000 0.438 133 S N 4.587 119.938 115.700 -0.582 0.000 2.404 133 S HA 0.524 4.994 4.470 0.000 0.000 0.309 133 S C -0.780 173.796 174.600 -0.039 0.000 1.076 133 S CA -0.325 57.700 58.200 -0.291 0.000 1.095 133 S CB -0.009 62.934 63.200 -0.430 0.000 0.972 133 S HN 0.528 nan 8.310 nan 0.000 0.484 134 Y N 2.113 122.527 120.300 0.191 0.000 2.404 134 Y HA 0.443 4.994 4.550 0.001 0.000 0.344 134 Y C 0.835 176.832 175.900 0.161 0.000 0.995 134 Y CA -0.678 57.526 58.100 0.174 0.000 1.201 134 Y CB 0.242 38.745 38.460 0.071 0.000 1.151 134 Y HN 0.716 nan 8.280 nan 0.000 0.517 135 A N 6.397 129.370 122.820 0.256 0.000 2.386 135 A HA 0.291 4.611 4.320 0.000 0.000 0.248 135 A C -1.978 175.559 177.584 -0.077 0.000 1.082 135 A CA -1.454 50.475 52.037 -0.179 0.000 0.789 135 A CB -0.133 18.971 19.000 0.174 0.000 1.025 135 A HN 0.592 nan 8.150 nan 0.000 0.490 136 P HA 0.209 nan 4.420 nan 0.000 0.220 136 P C -0.595 176.686 177.300 -0.032 0.000 1.778 136 P CA 0.014 63.059 63.100 -0.091 0.000 0.912 136 P CB -1.012 30.614 31.700 -0.122 0.000 1.861 137 C N -1.923 117.381 119.300 0.007 0.000 3.170 137 C HA 0.822 5.282 4.460 0.000 0.000 0.319 137 C C 0.120 175.094 174.990 -0.027 0.000 1.260 137 C CA -0.696 58.325 59.018 0.006 0.000 1.374 137 C CB 1.569 29.341 27.740 0.053 0.000 1.739 137 C HN 0.355 nan 8.230 nan 0.000 0.479 138 T N 0.139 114.665 114.554 -0.047 0.000 2.925 138 T HA 0.660 5.010 4.350 0.000 0.000 0.285 138 T C 0.272 174.898 174.700 -0.123 0.000 1.021 138 T CA -0.739 61.327 62.100 -0.057 0.000 1.042 138 T CB 1.329 70.182 68.868 -0.025 0.000 1.037 138 T HN 0.768 nan 8.240 nan 0.000 0.481 139 L N 1.055 122.199 121.223 -0.132 0.000 2.609 139 L HA 0.383 4.723 4.340 0.000 0.000 0.230 139 L C 2.363 179.072 176.870 -0.269 0.000 1.064 139 L CA 0.400 55.088 54.840 -0.253 0.000 0.873 139 L CB -0.422 41.392 42.059 -0.409 0.000 1.139 139 L HN 1.112 nan 8.230 nan 0.000 0.490 140 G N 0.928 109.604 108.800 -0.206 0.000 2.550 140 G HA2 -0.303 3.657 3.960 0.000 0.000 0.233 140 G HA3 -0.303 3.657 3.960 0.000 0.000 0.233 140 G C 0.347 174.828 174.900 -0.698 0.000 1.170 140 G CA 0.444 45.386 45.100 -0.263 0.000 0.693 140 G HN 0.383 nan 8.290 nan 0.000 0.512 141 V N -3.224 116.114 119.914 -0.959 0.000 3.188 141 V HA 1.033 5.153 4.120 0.000 0.000 0.305 141 V C 0.414 175.992 176.094 -0.860 0.000 1.232 141 V CA 0.368 62.103 62.300 -0.941 0.000 1.043 141 V CB 1.393 32.977 31.823 -0.400 0.000 1.068 141 V HN 2.400 nan 8.190 nan 0.000 0.439 142 G N 0.874 109.380 108.800 -0.490 0.000 2.325 142 G HA2 0.467 4.427 3.960 0.000 0.000 0.285 142 G HA3 0.467 4.427 3.960 0.000 0.000 0.285 142 G C -0.429 174.510 174.900 0.066 0.000 1.303 142 G CA -0.066 44.937 45.100 -0.162 0.000 0.970 142 G HN 2.288 nan 8.290 nan 0.000 0.490 143 S N -0.167 115.601 115.700 0.113 0.000 2.528 143 S HA 0.563 5.034 4.470 0.000 0.000 0.277 143 S C 0.493 175.221 174.600 0.212 0.000 1.297 143 S CA -0.127 58.157 58.200 0.141 0.000 1.052 143 S CB 0.763 64.016 63.200 0.088 0.000 0.917 143 S HN 0.732 nan 8.310 nan 0.000 0.492 144 R N 2.326 122.930 120.500 0.172 0.000 2.490 144 R HA 0.205 4.545 4.340 0.000 0.000 0.280 144 R C 1.389 177.710 176.300 0.035 0.000 1.077 144 R CA -0.269 55.879 56.100 0.079 0.000 1.065 144 R CB 0.894 31.230 30.300 0.059 0.000 1.003 144 R HN 0.664 nan 8.270 nan 0.000 0.470 145 V N 3.844 123.736 119.914 -0.037 0.000 2.407 145 V HA -0.088 4.032 4.120 0.000 0.000 0.248 145 V C 0.334 176.497 176.094 0.116 0.000 1.055 145 V CA 1.702 64.022 62.300 0.034 0.000 1.049 145 V CB -0.118 31.675 31.823 -0.050 0.000 0.662 145 V HN 0.513 nan 8.190 nan 0.000 0.455 146 L N 2.116 123.366 121.223 0.044 0.000 2.564 146 L HA 0.496 4.836 4.340 0.000 0.000 0.259 146 L C -2.714 174.172 176.870 0.027 0.000 1.101 146 L CA -1.156 53.717 54.840 0.056 0.000 0.900 146 L CB 1.751 43.867 42.059 0.095 0.000 1.110 146 L HN 0.050 nan 8.230 nan 0.000 0.468 147 P HA 0.324 nan 4.420 nan 0.000 0.231 147 P C -0.828 176.484 177.300 0.019 0.000 1.811 147 P CA -0.071 63.041 63.100 0.019 0.000 1.051 147 P CB -0.122 31.595 31.700 0.028 0.000 1.951 148 M N -0.872 118.741 119.600 0.021 0.000 3.069 148 M HA 0.437 4.917 4.480 0.000 0.000 0.274 148 M C -1.646 174.666 176.300 0.019 0.000 1.146 148 M CA -1.101 54.210 55.300 0.017 0.000 0.807 148 M CB 1.923 34.535 32.600 0.021 0.000 1.621 148 M HN -0.256 nan 8.290 nan 0.000 0.521 149 R N 1.654 122.156 120.500 0.004 0.000 2.265 149 R HA 0.679 5.020 4.340 0.000 0.000 0.314 149 R C -0.806 175.484 176.300 -0.018 0.000 1.053 149 R CA -0.077 56.020 56.100 -0.006 0.000 0.931 149 R CB 1.294 31.582 30.300 -0.020 0.000 1.024 149 R HN 0.881 nan 8.270 nan 0.000 0.457 150 S N 1.581 117.274 115.700 -0.011 0.000 2.570 150 S HA 0.430 4.900 4.470 0.000 0.000 0.270 150 S C -1.132 173.358 174.600 -0.183 0.000 1.149 150 S CA -1.204 56.929 58.200 -0.111 0.000 0.837 150 S CB 2.654 65.836 63.200 -0.030 0.000 1.124 150 S HN 0.377 nan 8.310 nan 0.000 0.465 151 E N 0.350 120.260 120.200 -0.483 0.000 2.238 151 E HA 0.579 4.930 4.350 0.000 0.000 0.267 151 E C -1.552 174.592 176.600 -0.760 0.000 0.887 151 E CA -0.237 55.928 56.400 -0.392 0.000 0.769 151 E CB 1.768 31.328 29.700 -0.233 0.000 1.187 151 E HN 0.764 nan 8.360 nan 0.000 0.416 152 W N 0.245 121.542 121.300 -0.005 0.000 3.038 152 W HA 0.530 5.190 4.660 -0.000 0.000 0.347 152 W C -0.804 175.801 176.519 0.144 0.000 1.219 152 W CA -0.733 56.654 57.345 0.070 0.000 1.142 152 W CB 0.858 30.353 29.460 0.058 0.000 1.484 152 W HN 0.086 nan 8.180 nan 0.000 0.586 153 V N 2.653 122.861 119.914 0.491 0.000 2.448 153 V HA 0.324 4.444 4.120 0.000 0.000 0.295 153 V C -0.598 175.746 176.094 0.416 0.000 1.025 153 V CA -1.071 61.441 62.300 0.354 0.000 0.859 153 V CB 1.148 33.107 31.823 0.226 0.000 0.988 153 V HN 0.403 nan 8.190 nan 0.000 0.431 154 L N 3.934 125.366 121.223 0.349 0.000 2.410 154 L HA 0.292 4.632 4.340 0.000 0.000 0.273 154 L C 0.923 177.793 176.870 -0.000 0.000 1.144 154 L CA 0.674 55.568 54.840 0.090 0.000 0.863 154 L CB 0.746 42.835 42.059 0.049 0.000 1.140 154 L HN 0.811 nan 8.230 nan 0.000 0.463 155 D N 2.691 123.034 120.400 -0.095 0.000 2.178 155 D HA 0.036 4.676 4.640 0.000 0.000 0.217 155 D C -0.113 176.157 176.300 -0.050 0.000 0.992 155 D CA 1.036 55.019 54.000 -0.029 0.000 0.895 155 D CB 0.398 41.206 40.800 0.014 0.000 1.031 155 D HN 0.693 nan 8.370 nan 0.000 0.453 156 D N -2.458 117.882 120.400 -0.099 0.000 2.725 156 D HA 0.263 4.903 4.640 0.000 0.000 0.292 156 D C -1.283 174.962 176.300 -0.092 0.000 1.288 156 D CA -0.415 53.558 54.000 -0.045 0.000 0.784 156 D CB 1.300 42.142 40.800 0.070 0.000 1.308 156 D HN 0.398 nan 8.370 nan 0.000 0.429 157 C N 0.228 119.519 119.300 -0.014 0.000 2.971 157 C HA 1.105 5.565 4.460 0.000 0.000 0.310 157 C C -0.677 174.402 174.990 0.147 0.000 1.285 157 C CA -0.537 58.483 59.018 0.004 0.000 1.593 157 C CB 0.684 28.374 27.740 -0.083 0.000 2.076 157 C HN 0.769 nan 8.230 nan 0.000 0.472 158 A N 1.252 124.187 122.820 0.192 0.000 2.589 158 A HA 0.804 5.124 4.320 0.000 0.000 0.296 158 A C -0.737 176.932 177.584 0.143 0.000 1.062 158 A CA -0.622 51.504 52.037 0.148 0.000 0.686 158 A CB 1.052 20.129 19.000 0.130 0.000 1.282 158 A HN 1.233 nan 8.150 nan 0.000 0.404 159 R N 1.610 122.170 120.500 0.100 0.000 2.491 159 R HA 0.315 4.655 4.340 0.000 0.000 0.283 159 R C -0.966 175.406 176.300 0.119 0.000 1.072 159 R CA -0.055 56.109 56.100 0.107 0.000 1.048 159 R CB 0.445 30.788 30.300 0.073 0.000 0.983 159 R HN 0.674 nan 8.270 nan 0.000 0.450 160 N N 3.083 121.878 118.700 0.158 0.000 2.549 160 N HA 0.215 4.955 4.740 0.000 0.000 0.281 160 N C 0.118 175.748 175.510 0.199 0.000 1.084 160 N CA 0.712 53.848 53.050 0.143 0.000 0.862 160 N CB 1.527 40.089 38.487 0.125 0.000 1.333 160 N HN 0.939 nan 8.380 nan 0.000 0.523 161 G N 3.914 112.801 108.800 0.146 0.000 2.660 161 G HA2 -0.369 3.591 3.960 0.000 0.000 0.321 161 G HA3 -0.369 3.591 3.960 0.000 0.000 0.321 161 G C 0.433 175.422 174.900 0.148 0.000 1.246 161 G CA 0.755 45.947 45.100 0.152 0.000 1.000 161 G HN 0.606 nan 8.290 nan 0.000 0.550 162 D N 0.703 121.201 120.400 0.163 0.000 2.363 162 D HA 0.212 4.852 4.640 0.000 0.000 0.220 162 D C 0.690 176.887 176.300 -0.172 0.000 0.994 162 D CA 0.557 54.522 54.000 -0.059 0.000 0.890 162 D CB -0.020 40.639 40.800 -0.234 0.000 0.906 162 D HN 0.157 nan 8.370 nan 0.000 0.530 163 F N 0.069 120.040 119.950 0.036 0.000 2.425 163 F HA 0.289 4.816 4.527 0.000 0.000 0.331 163 F C 0.502 176.339 175.800 0.061 0.000 1.085 163 F CA -1.030 56.998 58.000 0.047 0.000 1.028 163 F CB 1.489 40.496 39.000 0.011 0.000 1.177 163 F HN -0.425 nan 8.300 nan 0.000 0.487 164 V N 2.808 122.885 119.914 0.270 0.000 2.385 164 V HA 0.228 4.348 4.120 0.000 0.000 0.269 164 V C -0.493 175.737 176.094 0.226 0.000 1.043 164 V CA -0.589 61.843 62.300 0.219 0.000 0.906 164 V CB 0.551 32.483 31.823 0.181 0.000 0.995 164 V HN 0.815 nan 8.190 nan 0.000 0.467 165 C N 4.808 124.177 119.300 0.116 0.000 2.355 165 C HA 0.945 5.405 4.460 0.000 0.000 0.332 165 C C 0.487 175.289 174.990 -0.314 0.000 1.255 165 C CA -0.684 58.284 59.018 -0.084 0.000 1.792 165 C CB 0.454 28.194 27.740 -0.001 0.000 2.300 165 C HN 0.991 nan 8.230 nan 0.000 0.515 166 A N 2.967 125.411 122.820 -0.628 0.000 2.549 166 A HA 0.898 5.218 4.320 0.000 0.000 0.297 166 A C -0.960 175.957 177.584 -1.112 0.000 1.061 166 A CA -0.622 50.897 52.037 -0.863 0.000 0.690 166 A CB 1.281 19.783 19.000 -0.830 0.000 1.287 166 A HN 0.892 nan 8.150 nan 0.000 0.402 167 R N 1.933 121.790 120.500 -1.071 0.000 2.513 167 R HA 0.558 4.898 4.340 0.000 0.000 0.301 167 R C -1.630 174.346 176.300 -0.538 0.000 0.968 167 R CA -0.416 55.286 56.100 -0.664 0.000 0.872 167 R CB 1.098 31.172 30.300 -0.377 0.000 1.177 167 R HN 0.774 nan 8.270 nan 0.000 0.444 168 W N 3.399 124.590 121.300 -0.182 0.000 2.799 168 W HA 0.469 5.129 4.660 -0.000 0.000 0.349 168 W C -0.411 176.122 176.519 0.024 0.000 1.100 168 W CA -0.837 56.467 57.345 -0.068 0.000 1.174 168 W CB 2.162 31.522 29.460 -0.167 0.000 1.427 168 W HN 0.360 nan 8.180 nan 0.000 0.547 169 K N 1.091 121.767 120.400 0.459 0.000 2.328 169 K HA 0.430 4.750 4.320 0.000 0.000 0.246 169 K C -0.204 176.778 176.600 0.636 0.000 0.955 169 K CA -1.241 55.310 56.287 0.441 0.000 0.817 169 K CB 2.788 35.450 32.500 0.271 0.000 1.208 169 K HN 0.409 nan 8.250 nan 0.000 0.432 170 R N 1.512 122.346 120.500 0.555 0.000 2.538 170 R HA 0.095 4.435 4.340 0.000 0.000 0.282 170 R C -2.356 174.025 176.300 0.135 0.000 1.009 170 R CA -0.736 55.520 56.100 0.261 0.000 1.063 170 R CB -0.308 30.091 30.300 0.165 0.000 0.945 170 R HN 0.200 nan 8.270 nan 0.000 0.414 171 P HA -0.027 nan 4.420 nan 0.000 0.266 171 P C -0.843 176.467 177.300 0.018 0.000 1.195 171 P CA -0.271 62.842 63.100 0.022 0.000 0.768 171 P CB 0.958 32.636 31.700 -0.038 0.000 0.838 172 V N 0.000 119.933 119.914 0.032 0.000 2.409 172 V HA 0.000 4.120 4.120 0.000 0.000 0.244 172 V CA 0.000 62.317 62.300 0.028 0.000 1.235 172 V CB 0.000 31.851 31.823 0.046 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556