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 2bm8_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDYSRQNFQD LNLFRGLGED PAYHPPVLTD RPRDWPLDRW AEAPRDLGYS DATA SEQUENCE DFSPYQWRGL RMLKDPDTQA VYHDMLWELR PRTIVELGVY NGGSLAWFRD DATA SEQUENCE LTKIMGIDCQ VIGIDRDLSR CQIPASDMEN ITLHQGDCSD LTTFEHLREM DATA SEQUENCE AHPLIFIDNA HANTFNIMKW AVDHLLEEGD YFIIEDMIPY WYRYAPQLFS DATA SEQUENCE EYLGAFRDVL SMDMLYANAS SQLDRGVLRR VAA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.428 175.510 -0.137 0.000 1.280 2 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 2 N CB 0.000 38.503 38.487 0.027 0.000 1.341 3 D N 0.050 120.452 120.400 0.004 0.000 2.369 3 D HA 0.130 4.769 4.640 -0.002 0.000 0.211 3 D C 0.536 176.876 176.300 0.067 0.000 1.077 3 D CA -0.006 54.002 54.000 0.014 0.000 0.842 3 D CB 0.101 40.941 40.800 0.068 0.000 0.947 3 D HN 0.509 nan 8.370 nan 0.000 0.509 4 Y N -1.349 119.020 120.300 0.116 0.000 2.537 4 Y HA 0.461 5.010 4.550 -0.002 0.000 0.303 4 Y C 1.370 177.346 175.900 0.127 0.000 1.176 4 Y CA -0.589 57.644 58.100 0.222 0.000 1.273 4 Y CB -0.417 38.207 38.460 0.274 0.000 1.110 4 Y HN -0.257 nan 8.280 nan 0.000 0.518 5 S N 1.780 117.362 115.700 -0.196 0.000 2.412 5 S HA -0.055 4.414 4.470 -0.002 0.000 0.199 5 S C 0.832 175.380 174.600 -0.087 0.000 1.099 5 S CA 0.996 59.047 58.200 -0.248 0.000 1.243 5 S CB -0.271 62.798 63.200 -0.219 0.000 0.996 5 S HN 0.588 nan 8.310 nan 0.000 0.402 6 R N 1.583 122.032 120.500 -0.085 0.000 3.559 6 R HA 0.444 4.783 4.340 -0.002 0.000 0.273 6 R C -0.519 175.721 176.300 -0.099 0.000 1.423 6 R CA -0.059 56.006 56.100 -0.059 0.000 1.581 6 R CB 0.105 30.376 30.300 -0.048 0.000 1.338 6 R HN 0.320 nan 8.270 nan 0.000 0.667 7 Q N 1.731 121.440 119.800 -0.152 0.000 2.331 7 Q HA 0.224 4.562 4.340 -0.002 0.000 0.267 7 Q C -1.137 174.669 176.000 -0.323 0.000 1.006 7 Q CA -0.735 54.871 55.803 -0.328 0.000 0.818 7 Q CB 1.609 29.974 28.738 -0.621 0.000 1.276 7 Q HN 0.420 nan 8.270 nan 0.000 0.450 8 N N 3.691 122.257 118.700 -0.224 0.000 2.469 8 N HA 0.212 4.951 4.740 -0.002 0.000 0.239 8 N C -1.270 174.167 175.510 -0.123 0.000 1.053 8 N CA -0.310 52.681 53.050 -0.099 0.000 0.937 8 N CB 0.395 38.865 38.487 -0.027 0.000 1.163 8 N HN 0.347 nan 8.380 nan 0.000 0.509 9 F N 2.007 121.985 119.950 0.046 0.000 2.504 9 F HA 0.073 4.598 4.527 -0.002 0.000 0.369 9 F C 1.341 177.169 175.800 0.046 0.000 1.082 9 F CA -0.288 57.743 58.000 0.051 0.000 1.216 9 F CB 0.603 39.632 39.000 0.048 0.000 1.108 9 F HN 0.315 nan 8.300 nan 0.000 0.554 10 Q N 1.657 121.592 119.800 0.225 0.000 2.454 10 Q HA 0.000 4.339 4.340 -0.002 0.000 0.247 10 Q C -0.346 175.728 176.000 0.124 0.000 1.028 10 Q CA -0.303 55.591 55.803 0.152 0.000 0.910 10 Q CB 0.497 29.347 28.738 0.186 0.000 1.276 10 Q HN 0.487 nan 8.270 nan 0.000 0.489 11 D N 1.323 121.734 120.400 0.019 0.000 2.339 11 D HA 0.033 4.671 4.640 -0.002 0.000 0.241 11 D C 0.229 176.470 176.300 -0.099 0.000 1.183 11 D CA -0.230 53.754 54.000 -0.027 0.000 0.859 11 D CB 0.999 41.764 40.800 -0.057 0.000 1.067 11 D HN 0.329 nan 8.370 nan 0.000 0.484 12 L N 4.352 125.576 121.223 0.001 0.000 2.456 12 L HA -0.079 4.259 4.340 -0.002 0.000 0.224 12 L C 1.966 178.815 176.870 -0.034 0.000 1.148 12 L CA 0.653 55.535 54.840 0.070 0.000 0.825 12 L CB -0.864 41.277 42.059 0.137 0.000 0.937 12 L HN 0.418 nan 8.230 nan 0.000 0.450 13 N N -0.541 118.105 118.700 -0.089 0.000 2.223 13 N HA -0.142 4.597 4.740 -0.002 0.000 0.185 13 N C 1.710 177.131 175.510 -0.149 0.000 1.016 13 N CA 0.774 53.770 53.050 -0.090 0.000 0.863 13 N CB -0.079 38.366 38.487 -0.070 0.000 0.983 13 N HN 0.191 nan 8.380 nan 0.000 0.429 14 L N 0.237 121.280 121.223 -0.301 0.000 2.127 14 L HA -0.089 4.249 4.340 -0.002 0.000 0.211 14 L C 1.305 177.976 176.870 -0.332 0.000 1.089 14 L CA 1.254 55.861 54.840 -0.388 0.000 0.757 14 L CB -1.153 40.539 42.059 -0.613 0.000 0.899 14 L HN 0.141 nan 8.230 nan 0.000 0.434 15 F N -1.118 118.840 119.950 0.014 0.000 2.664 15 F HA 0.166 4.692 4.527 -0.002 0.000 0.301 15 F C 1.355 177.142 175.800 -0.021 0.000 1.126 15 F CA -0.443 57.565 58.000 0.013 0.000 1.373 15 F CB -0.242 38.772 39.000 0.023 0.000 1.042 15 F HN -0.115 nan 8.300 nan 0.000 0.535 16 R N 1.174 121.714 120.500 0.067 0.000 2.370 16 R HA 0.243 4.582 4.340 -0.002 0.000 0.309 16 R C 1.172 177.493 176.300 0.035 0.000 1.059 16 R CA 0.917 57.026 56.100 0.016 0.000 0.981 16 R CB 0.145 30.428 30.300 -0.029 0.000 0.972 16 R HN 0.505 nan 8.270 nan 0.000 0.437 17 G N 3.551 112.411 108.800 0.100 0.000 2.168 17 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.263 17 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.263 17 G C 0.306 175.327 174.900 0.202 0.000 0.977 17 G CA 0.579 45.797 45.100 0.196 0.000 0.659 17 G HN 0.596 nan 8.290 nan 0.000 0.533 18 L N -1.321 120.029 121.223 0.212 0.000 2.691 18 L HA 0.626 4.964 4.340 -0.002 0.000 0.185 18 L C 1.493 178.527 176.870 0.274 0.000 1.081 18 L CA 0.505 55.324 54.840 -0.035 0.000 0.865 18 L CB -0.000 41.851 42.059 -0.346 0.000 1.370 18 L HN 1.275 nan 8.230 nan 0.000 0.488 19 G N 0.469 109.494 108.800 0.375 0.000 2.525 19 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.685 19 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.685 19 G C -0.228 174.769 174.900 0.162 0.000 1.290 19 G CA -0.207 45.100 45.100 0.345 0.000 0.915 19 G HN 0.145 nan 8.290 nan 0.000 0.548 20 E N -0.530 119.605 120.200 -0.109 0.000 2.285 20 E HA 0.117 4.466 4.350 -0.002 0.000 0.194 20 E C 0.185 176.738 176.600 -0.079 0.000 0.997 20 E CA 1.033 57.145 56.400 -0.480 0.000 0.845 20 E CB 0.303 29.706 29.700 -0.494 0.000 0.782 20 E HN 0.383 nan 8.360 nan 0.000 0.491 21 D N -1.127 119.331 120.400 0.097 0.000 2.736 21 D HA 0.086 4.724 4.640 -0.002 0.000 0.243 21 D C -2.069 174.329 176.300 0.164 0.000 1.304 21 D CA -2.081 51.994 54.000 0.125 0.000 0.934 21 D CB 1.640 42.504 40.800 0.107 0.000 1.382 21 D HN -0.225 nan 8.370 nan 0.000 0.571 22 P HA 0.053 nan 4.420 nan 0.000 0.223 22 P C 0.337 177.589 177.300 -0.080 0.000 1.151 22 P CA 0.164 63.187 63.100 -0.129 0.000 0.787 22 P CB 0.240 31.685 31.700 -0.426 0.000 0.788 23 A N 0.064 122.850 122.820 -0.058 0.000 2.407 23 A HA 0.154 4.472 4.320 -0.002 0.000 0.248 23 A C -0.537 176.944 177.584 -0.172 0.000 1.082 23 A CA -0.253 51.710 52.037 -0.123 0.000 0.785 23 A CB -0.493 18.405 19.000 -0.169 0.000 1.020 23 A HN 0.147 nan 8.150 nan 0.000 0.489 24 Y N 1.437 121.548 120.300 -0.315 0.000 2.336 24 Y HA 0.481 5.029 4.550 -0.003 0.000 0.335 24 Y C -0.233 175.379 175.900 -0.480 0.000 1.046 24 Y CA 0.108 58.046 58.100 -0.270 0.000 1.198 24 Y CB 0.500 38.871 38.460 -0.149 0.000 1.182 24 Y HN 0.736 nan 8.280 nan 0.000 0.502 25 H N 6.135 124.706 119.070 -0.833 0.000 2.589 25 H HA 0.378 4.932 4.556 -0.003 0.000 0.351 25 H C -2.358 172.332 175.328 -1.064 0.000 1.074 25 H CA -2.129 53.469 56.048 -0.750 0.000 1.203 25 H CB 1.264 30.815 29.762 -0.351 0.000 1.558 25 H HN 0.559 nan 8.280 nan 0.000 0.522 26 P HA -0.019 nan 4.420 nan 0.000 0.267 26 P C -2.332 174.767 177.300 -0.335 0.000 1.201 26 P CA -0.878 61.977 63.100 -0.409 0.000 0.775 26 P CB -0.037 31.573 31.700 -0.151 0.000 0.854 27 P HA 0.095 nan 4.420 nan 0.000 0.271 27 P C -0.919 176.174 177.300 -0.345 0.000 1.218 27 P CA 0.231 63.013 63.100 -0.530 0.000 0.780 27 P CB 0.489 31.379 31.700 -1.350 0.000 0.901 28 V N 3.473 123.255 119.914 -0.221 0.000 2.604 28 V HA 0.210 4.329 4.120 -0.002 0.000 0.305 28 V C 0.225 176.299 176.094 -0.034 0.000 1.043 28 V CA -1.003 61.230 62.300 -0.112 0.000 0.888 28 V CB 1.890 33.663 31.823 -0.084 0.000 0.995 28 V HN 0.374 nan 8.190 nan 0.000 0.429 29 L N 3.581 124.811 121.223 0.011 0.000 2.397 29 L HA 0.396 4.735 4.340 -0.002 0.000 0.271 29 L C 1.164 178.062 176.870 0.046 0.000 1.148 29 L CA 0.851 55.731 54.840 0.066 0.000 0.825 29 L CB 0.764 42.875 42.059 0.086 0.000 1.117 29 L HN 0.818 nan 8.230 nan 0.000 0.456 30 T N -0.228 114.359 114.554 0.055 0.000 3.138 30 T HA -0.002 4.346 4.350 -0.002 0.000 0.245 30 T C 0.907 175.634 174.700 0.045 0.000 0.982 30 T CA 0.343 62.467 62.100 0.039 0.000 1.134 30 T CB 0.313 69.201 68.868 0.033 0.000 1.032 30 T HN 0.716 nan 8.240 nan 0.000 0.442 31 D N 1.989 122.422 120.400 0.055 0.000 2.339 31 D HA 0.061 4.700 4.640 -0.002 0.000 0.217 31 D C 0.391 176.750 176.300 0.098 0.000 1.050 31 D CA -0.149 53.887 54.000 0.060 0.000 0.856 31 D CB 0.208 41.035 40.800 0.045 0.000 0.922 31 D HN 0.331 nan 8.370 nan 0.000 0.518 32 R N -0.171 120.401 120.500 0.120 0.000 2.739 32 R HA 0.593 4.931 4.340 -0.002 0.000 0.271 32 R C -2.796 173.605 176.300 0.169 0.000 1.010 32 R CA -1.570 54.653 56.100 0.205 0.000 0.897 32 R CB -0.461 30.021 30.300 0.303 0.000 1.236 32 R HN -0.199 nan 8.270 nan 0.000 0.466 33 P HA 0.139 nan 4.420 nan 0.000 0.275 33 P C -0.375 177.032 177.300 0.178 0.000 1.227 33 P CA -0.523 62.644 63.100 0.111 0.000 0.781 33 P CB 1.412 33.116 31.700 0.007 0.000 0.906 34 R N 1.749 122.319 120.500 0.117 0.000 2.115 34 R HA -0.061 4.278 4.340 -0.002 0.000 0.230 34 R C 0.045 176.431 176.300 0.144 0.000 1.111 34 R CA 1.208 57.380 56.100 0.120 0.000 0.976 34 R CB 0.029 30.374 30.300 0.074 0.000 0.870 34 R HN 0.455 nan 8.270 nan 0.000 0.445 35 D N 0.525 120.994 120.400 0.116 0.000 2.518 35 D HA -0.011 4.628 4.640 -0.002 0.000 0.230 35 D C -0.989 175.387 176.300 0.126 0.000 1.138 35 D CA -0.181 53.887 54.000 0.113 0.000 0.964 35 D CB 0.073 40.907 40.800 0.057 0.000 1.011 35 D HN 0.253 nan 8.370 nan 0.000 0.517 36 W N 4.445 125.767 121.300 0.036 0.000 2.253 36 W HA 0.137 4.795 4.660 -0.003 0.000 0.322 36 W C -2.094 174.462 176.519 0.062 0.000 1.342 36 W CA -1.409 55.958 57.345 0.037 0.000 1.218 36 W CB 0.797 30.270 29.460 0.022 0.000 1.205 36 W HN 0.165 nan 8.180 nan 0.000 0.551 37 P HA -0.001 nan 4.420 nan 0.000 0.276 37 P C 0.463 177.885 177.300 0.204 0.000 1.230 37 P CA -0.236 62.843 63.100 -0.034 0.000 0.776 37 P CB 1.287 32.881 31.700 -0.177 0.000 0.888 38 L N 2.386 123.732 121.223 0.205 0.000 2.313 38 L HA -0.084 4.255 4.340 -0.002 0.000 0.214 38 L C 1.938 178.952 176.870 0.240 0.000 1.119 38 L CA 1.554 56.558 54.840 0.273 0.000 0.809 38 L CB -1.199 40.954 42.059 0.156 0.000 0.933 38 L HN 0.471 nan 8.230 nan 0.000 0.449 39 D N -0.734 119.759 120.400 0.156 0.000 2.269 39 D HA -0.196 4.442 4.640 -0.002 0.000 0.208 39 D C 1.372 177.780 176.300 0.179 0.000 0.963 39 D CA 0.755 54.833 54.000 0.129 0.000 0.864 39 D CB -0.124 40.716 40.800 0.066 0.000 0.936 39 D HN 0.311 nan 8.370 nan 0.000 0.505 40 R N -0.702 119.938 120.500 0.232 0.000 2.552 40 R HA 0.109 4.448 4.340 -0.002 0.000 0.314 40 R C 1.024 177.632 176.300 0.514 0.000 1.041 40 R CA -0.491 55.796 56.100 0.311 0.000 1.076 40 R CB -0.374 30.059 30.300 0.221 0.000 1.290 40 R HN 0.214 nan 8.270 nan 0.000 0.563 41 W N 1.644 123.106 121.300 0.270 0.000 2.325 41 W HA -0.267 4.391 4.660 -0.003 0.000 0.299 41 W C 1.767 178.329 176.519 0.072 0.000 1.215 41 W CA 2.095 59.567 57.345 0.211 0.000 1.244 41 W CB 0.072 29.605 29.460 0.122 0.000 1.140 41 W HN 0.134 nan 8.180 nan 0.000 0.523 42 A N 0.015 122.957 122.820 0.203 0.000 2.119 42 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 42 A C 1.653 179.130 177.584 -0.179 0.000 1.153 42 A CA 1.502 53.486 52.037 -0.089 0.000 0.692 42 A CB -0.583 18.536 19.000 0.198 0.000 0.799 42 A HN 0.538 nan 8.150 nan 0.000 0.458 43 E N 0.165 120.346 120.200 -0.032 0.000 2.478 43 E HA 0.277 4.626 4.350 -0.002 0.000 0.194 43 E C 0.688 177.169 176.600 -0.198 0.000 1.045 43 E CA 0.071 56.474 56.400 0.004 0.000 0.868 43 E CB 0.009 29.837 29.700 0.212 0.000 0.885 43 E HN 0.571 nan 8.360 nan 0.000 0.505 44 A N 3.330 125.765 122.820 -0.641 0.000 2.425 44 A HA 0.226 4.545 4.320 -0.002 0.000 0.249 44 A C -1.966 175.127 177.584 -0.819 0.000 1.084 44 A CA -1.235 49.960 52.037 -1.404 0.000 0.781 44 A CB -0.127 17.774 19.000 -1.831 0.000 1.019 44 A HN -0.049 nan 8.150 nan 0.000 0.490 45 P HA 0.207 nan 4.420 nan 0.000 0.272 45 P C 0.041 177.127 177.300 -0.357 0.000 1.230 45 P CA -0.247 62.618 63.100 -0.391 0.000 0.788 45 P CB 0.678 32.215 31.700 -0.272 0.000 0.949 46 R N 0.305 120.654 120.500 -0.252 0.000 2.307 46 R HA 0.090 4.428 4.340 -0.002 0.000 0.200 46 R C 0.742 176.944 176.300 -0.163 0.000 0.893 46 R CA 0.298 56.269 56.100 -0.215 0.000 1.042 46 R CB -0.117 30.073 30.300 -0.183 0.000 1.059 46 R HN 0.682 nan 8.270 nan 0.000 0.530 47 D N 0.533 120.843 120.400 -0.150 0.000 2.377 47 D HA -0.072 4.567 4.640 -0.002 0.000 0.245 47 D C 1.299 177.503 176.300 -0.160 0.000 1.196 47 D CA -0.514 53.404 54.000 -0.137 0.000 0.962 47 D CB 1.404 42.134 40.800 -0.117 0.000 1.127 47 D HN -0.249 nan 8.370 nan 0.000 0.471 48 L N 1.101 122.200 121.223 -0.208 0.000 2.013 48 L HA -0.059 4.279 4.340 -0.002 0.000 0.212 48 L C 2.031 178.721 176.870 -0.300 0.000 1.073 48 L CA 2.846 57.491 54.840 -0.326 0.000 0.753 48 L CB -1.477 40.259 42.059 -0.539 0.000 0.890 48 L HN 1.000 nan 8.230 nan 0.000 0.432 49 G N -3.246 105.421 108.800 -0.222 0.000 2.201 49 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.212 49 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.212 49 G C 0.093 175.049 174.900 0.093 0.000 0.994 49 G CA 0.219 45.304 45.100 -0.026 0.000 0.644 49 G HN 0.625 nan 8.290 nan 0.000 0.508 50 Y N -1.355 118.934 120.300 -0.019 0.000 2.725 50 Y HA 0.789 5.338 4.550 -0.001 0.000 0.333 50 Y C 0.064 175.957 175.900 -0.011 0.000 1.242 50 Y CA -0.918 57.173 58.100 -0.015 0.000 1.059 50 Y CB 0.532 38.981 38.460 -0.019 0.000 1.306 50 Y HN 0.538 nan 8.280 nan 0.000 0.454 51 S N 1.155 116.974 115.700 0.198 0.000 2.537 51 S HA 0.089 4.558 4.470 -0.002 0.000 0.286 51 S C 0.171 174.844 174.600 0.123 0.000 1.299 51 S CA 0.096 58.371 58.200 0.125 0.000 1.067 51 S CB -0.183 63.114 63.200 0.163 0.000 0.864 51 S HN 0.749 nan 8.310 nan 0.000 0.494 52 D N 4.783 125.195 120.400 0.020 0.000 2.460 52 D HA 0.001 4.639 4.640 -0.002 0.000 0.229 52 D C 0.876 177.213 176.300 0.061 0.000 1.170 52 D CA -0.318 53.673 54.000 -0.013 0.000 0.827 52 D CB -0.639 40.121 40.800 -0.067 0.000 0.973 52 D HN 0.599 nan 8.370 nan 0.000 0.496 53 F N 1.002 120.950 119.950 -0.005 0.000 2.010 53 F HA -0.094 4.431 4.527 -0.003 0.000 0.296 53 F C 0.879 176.688 175.800 0.015 0.000 1.146 53 F CA 1.132 59.138 58.000 0.010 0.000 1.181 53 F CB 0.182 39.191 39.000 0.016 0.000 0.965 53 F HN 0.050 nan 8.300 nan 0.000 0.480 54 S N 0.821 116.104 115.700 -0.695 0.000 2.317 54 S HA 0.339 4.808 4.470 -0.002 0.000 0.144 54 S C -1.952 172.454 174.600 -0.322 0.000 1.660 54 S CA -0.999 56.794 58.200 -0.680 0.000 1.273 54 S CB 0.534 63.085 63.200 -1.082 0.000 1.330 54 S HN 0.251 nan 8.310 nan 0.000 0.395 55 P HA 0.196 nan 4.420 nan 0.000 0.261 55 P C -0.322 176.815 177.300 -0.271 0.000 1.268 55 P CA -0.054 62.871 63.100 -0.292 0.000 0.833 55 P CB -0.038 31.478 31.700 -0.307 0.000 1.231 56 Y N 1.357 121.666 120.300 0.015 0.000 2.307 56 Y HA 0.370 4.918 4.550 -0.003 0.000 0.324 56 Y C 1.395 177.238 175.900 -0.094 0.000 1.238 56 Y CA -0.495 57.585 58.100 -0.033 0.000 1.280 56 Y CB 0.883 39.290 38.460 -0.087 0.000 1.248 56 Y HN -0.028 nan 8.280 nan 0.000 0.508 57 Q N 1.253 121.043 119.800 -0.016 0.000 2.544 57 Q HA 0.452 4.790 4.340 -0.002 0.000 0.291 57 Q C -1.890 174.111 176.000 0.002 0.000 1.068 57 Q CA -1.099 54.562 55.803 -0.238 0.000 0.785 57 Q CB 2.913 31.108 28.738 -0.905 0.000 1.481 57 Q HN 0.827 nan 8.270 nan 0.000 0.430 58 W N 1.854 123.015 121.300 -0.231 0.000 2.884 58 W HA 0.385 5.044 4.660 -0.001 0.000 0.336 58 W C -0.883 175.573 176.519 -0.105 0.000 1.038 58 W CA -0.707 56.570 57.345 -0.113 0.000 1.247 58 W CB 1.302 30.744 29.460 -0.029 0.000 1.351 58 W HN 0.964 nan 8.180 nan 0.000 0.446 59 R N 3.752 123.861 120.500 -0.653 0.000 3.225 59 R HA -0.226 4.113 4.340 -0.002 0.000 0.245 59 R C 0.994 177.132 176.300 -0.269 0.000 0.928 59 R CA 1.380 57.178 56.100 -0.503 0.000 0.632 59 R CB -1.744 28.206 30.300 -0.584 0.000 1.038 59 R HN 1.056 nan 8.270 nan 0.000 0.461 60 G N -0.972 107.663 108.800 -0.275 0.000 2.179 60 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.260 60 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.260 60 G C 0.144 174.977 174.900 -0.112 0.000 0.977 60 G CA 0.420 45.416 45.100 -0.173 0.000 0.641 60 G HN 0.323 nan 8.290 nan 0.000 0.533 61 L N 0.111 121.257 121.223 -0.129 0.000 2.325 61 L HA 0.617 4.956 4.340 -0.002 0.000 0.278 61 L C 1.071 177.900 176.870 -0.068 0.000 1.023 61 L CA -1.264 53.554 54.840 -0.037 0.000 0.811 61 L CB 1.250 43.326 42.059 0.029 0.000 1.249 61 L HN 0.014 nan 8.230 nan 0.000 0.431 62 R N 2.280 122.798 120.500 0.029 0.000 2.570 62 R HA 0.264 4.602 4.340 -0.002 0.000 0.277 62 R C -0.573 175.753 176.300 0.044 0.000 1.039 62 R CA 0.017 56.160 56.100 0.072 0.000 1.065 62 R CB 0.471 30.869 30.300 0.163 0.000 0.964 62 R HN 0.429 nan 8.270 nan 0.000 0.428 63 M N 4.559 124.170 119.600 0.019 0.000 2.043 63 M HA 0.149 4.628 4.480 -0.002 0.000 0.322 63 M C 0.661 176.945 176.300 -0.027 0.000 0.962 63 M CA -0.284 54.990 55.300 -0.043 0.000 0.927 63 M CB 1.630 34.157 32.600 -0.121 0.000 1.466 63 M HN 0.609 nan 8.290 nan 0.000 0.412 64 L N 1.606 122.811 121.223 -0.031 0.000 2.478 64 L HA 0.006 4.345 4.340 -0.002 0.000 0.223 64 L C 0.588 177.410 176.870 -0.081 0.000 1.140 64 L CA 0.813 55.630 54.840 -0.039 0.000 0.842 64 L CB -0.232 41.823 42.059 -0.008 0.000 0.953 64 L HN 0.536 nan 8.230 nan 0.000 0.452 65 K N 1.538 121.833 120.400 -0.174 0.000 2.248 65 K HA 0.134 4.453 4.320 -0.002 0.000 0.281 65 K C -0.354 176.049 176.600 -0.329 0.000 1.054 65 K CA -0.543 55.601 56.287 -0.238 0.000 0.903 65 K CB 0.974 33.262 32.500 -0.354 0.000 1.077 65 K HN 0.028 nan 8.250 nan 0.000 0.474 66 D N 2.807 123.034 120.400 -0.287 0.000 2.383 66 D HA 0.097 4.736 4.640 -0.002 0.000 0.248 66 D C -1.934 174.044 176.300 -0.537 0.000 1.170 66 D CA -1.977 51.722 54.000 -0.503 0.000 0.977 66 D CB 0.429 41.036 40.800 -0.322 0.000 1.120 66 D HN 0.069 nan 8.370 nan 0.000 0.481 67 P HA -0.149 nan 4.420 nan 0.000 0.216 67 P C 0.554 177.704 177.300 -0.250 0.000 1.150 67 P CA 1.258 64.102 63.100 -0.427 0.000 0.843 67 P CB 0.097 31.567 31.700 -0.383 0.000 0.787 68 D N -1.661 118.616 120.400 -0.204 0.000 2.149 68 D HA -0.079 4.560 4.640 -0.002 0.000 0.201 68 D C 1.783 178.017 176.300 -0.110 0.000 0.972 68 D CA 1.308 55.236 54.000 -0.119 0.000 0.835 68 D CB -0.728 40.021 40.800 -0.086 0.000 0.966 68 D HN 0.173 nan 8.370 nan 0.000 0.476 69 T N 1.280 115.749 114.554 -0.142 0.000 2.777 69 T HA -0.126 4.222 4.350 -0.002 0.000 0.266 69 T C 2.028 176.691 174.700 -0.060 0.000 1.040 69 T CA 0.913 62.946 62.100 -0.113 0.000 1.141 69 T CB -0.130 68.686 68.868 -0.087 0.000 0.868 69 T HN 0.195 nan 8.240 nan 0.000 0.444 70 Q N 0.739 120.420 119.800 -0.197 0.000 2.112 70 Q HA -0.125 4.214 4.340 -0.002 0.000 0.206 70 Q C 2.698 178.784 176.000 0.144 0.000 0.987 70 Q CA 1.597 57.278 55.803 -0.205 0.000 0.858 70 Q CB -0.369 28.075 28.738 -0.491 0.000 0.905 70 Q HN 0.558 nan 8.270 nan 0.000 0.420 71 A N 0.230 123.066 122.820 0.027 0.000 1.902 71 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 71 A C 2.341 179.989 177.584 0.107 0.000 1.181 71 A CA 1.503 53.576 52.037 0.060 0.000 0.623 71 A CB -0.764 18.232 19.000 -0.007 0.000 0.818 71 A HN 0.224 nan 8.150 nan 0.000 0.443 72 V N -1.525 118.402 119.914 0.022 0.000 2.261 72 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 72 V C 2.347 178.343 176.094 -0.163 0.000 1.047 72 V CA 2.064 64.321 62.300 -0.071 0.000 1.015 72 V CB -1.079 30.633 31.823 -0.185 0.000 0.642 72 V HN 0.691 nan 8.190 nan 0.000 0.446 73 Y N -0.617 119.687 120.300 0.007 0.000 2.333 73 Y HA -0.256 4.293 4.550 -0.002 0.000 0.290 73 Y C 2.688 178.645 175.900 0.094 0.000 1.144 73 Y CA 1.879 60.020 58.100 0.068 0.000 1.228 73 Y CB -0.307 38.356 38.460 0.338 0.000 0.985 73 Y HN 0.386 nan 8.280 nan 0.000 0.542 74 H N 0.559 119.761 119.070 0.221 0.000 2.326 74 H HA -0.151 4.403 4.556 -0.003 0.000 0.301 74 H C 1.274 176.670 175.328 0.113 0.000 1.081 74 H CA 1.911 58.029 56.048 0.116 0.000 1.334 74 H CB -0.058 29.756 29.762 0.087 0.000 1.385 74 H HN 0.307 nan 8.280 nan 0.000 0.504 75 D N 0.677 121.207 120.400 0.217 0.000 2.123 75 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 75 D C 2.459 178.836 176.300 0.128 0.000 0.992 75 D CA 1.036 55.176 54.000 0.234 0.000 0.833 75 D CB -0.400 40.606 40.800 0.343 0.000 0.954 75 D HN 0.426 nan 8.370 nan 0.000 0.455 76 M N -0.077 119.425 119.600 -0.164 0.000 2.086 76 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 76 M C 1.771 178.016 176.300 -0.093 0.000 1.067 76 M CA 1.086 56.196 55.300 -0.317 0.000 1.116 76 M CB 0.022 32.202 32.600 -0.701 0.000 1.348 76 M HN -0.052 nan 8.290 nan 0.000 0.407 77 L N -0.096 121.098 121.223 -0.048 0.000 2.012 77 L HA -0.271 4.068 4.340 -0.002 0.000 0.210 77 L C 2.271 179.145 176.870 0.007 0.000 1.073 77 L CA 2.026 56.847 54.840 -0.031 0.000 0.748 77 L CB -1.380 40.649 42.059 -0.050 0.000 0.891 77 L HN 0.597 nan 8.230 nan 0.000 0.431 78 W N 0.564 121.746 121.300 -0.198 0.000 2.363 78 W HA -0.218 4.441 4.660 -0.003 0.000 0.296 78 W C 2.356 178.849 176.519 -0.044 0.000 1.212 78 W CA 1.812 59.064 57.345 -0.155 0.000 1.260 78 W CB 0.174 29.515 29.460 -0.197 0.000 1.131 78 W HN 0.408 nan 8.180 nan 0.000 0.530 79 E N 0.208 120.429 120.200 0.035 0.000 2.060 79 E HA -0.193 4.155 4.350 -0.002 0.000 0.189 79 E C 2.415 178.997 176.600 -0.029 0.000 0.974 79 E CA 0.808 57.207 56.400 -0.002 0.000 0.808 79 E CB -0.592 29.211 29.700 0.172 0.000 0.768 79 E HN 0.181 nan 8.360 nan 0.000 0.453 80 L N 0.680 121.916 121.223 0.022 0.000 2.162 80 L HA 0.070 4.408 4.340 -0.002 0.000 0.205 80 L C 0.320 177.179 176.870 -0.019 0.000 1.086 80 L CA 0.845 55.713 54.840 0.047 0.000 0.778 80 L CB -0.100 42.026 42.059 0.112 0.000 0.928 80 L HN 0.214 nan 8.230 nan 0.000 0.446 81 R N 0.011 120.472 120.500 -0.066 0.000 3.146 81 R HA -0.115 4.224 4.340 -0.002 0.000 0.250 81 R C -2.285 173.988 176.300 -0.045 0.000 0.912 81 R CA -0.051 55.999 56.100 -0.083 0.000 0.633 81 R CB -1.799 28.423 30.300 -0.129 0.000 1.180 81 R HN 0.334 nan 8.270 nan 0.000 0.464 82 P HA 0.002 nan 4.420 nan 0.000 0.271 82 P C 0.272 177.542 177.300 -0.049 0.000 1.220 82 P CA -0.088 62.990 63.100 -0.037 0.000 0.768 82 P CB 0.710 32.370 31.700 -0.066 0.000 0.848 83 R N 1.055 121.536 120.500 -0.032 0.000 2.236 83 R HA 0.083 4.422 4.340 -0.002 0.000 0.208 83 R C 0.192 176.460 176.300 -0.053 0.000 1.036 83 R CA 0.944 57.026 56.100 -0.029 0.000 1.001 83 R CB -0.054 30.249 30.300 0.005 0.000 0.896 83 R HN 0.516 nan 8.270 nan 0.000 0.464 84 T N 0.732 115.234 114.554 -0.087 0.000 2.991 84 T HA 0.490 4.838 4.350 -0.002 0.000 0.303 84 T C -0.400 174.205 174.700 -0.159 0.000 1.015 84 T CA -0.467 61.567 62.100 -0.110 0.000 1.007 84 T CB 2.160 70.964 68.868 -0.107 0.000 1.034 84 T HN -0.091 nan 8.240 nan 0.000 0.446 85 I N 2.846 123.287 120.570 -0.214 0.000 2.389 85 I HA 0.508 4.677 4.170 -0.002 0.000 0.288 85 I C -0.565 175.364 176.117 -0.314 0.000 0.999 85 I CA -1.069 60.025 61.300 -0.343 0.000 1.129 85 I CB 1.852 39.498 38.000 -0.590 0.000 1.288 85 I HN 0.291 nan 8.210 nan 0.000 0.444 86 V N 5.847 125.565 119.914 -0.327 0.000 2.398 86 V HA 0.360 4.479 4.120 -0.002 0.000 0.286 86 V C -0.061 175.751 176.094 -0.469 0.000 1.026 86 V CA -0.652 61.431 62.300 -0.362 0.000 0.868 86 V CB 1.696 33.274 31.823 -0.409 0.000 0.982 86 V HN 0.579 nan 8.190 nan 0.000 0.443 87 E N 4.209 124.208 120.200 -0.335 0.000 2.113 87 E HA 0.375 4.723 4.350 -0.002 0.000 0.273 87 E C -0.977 175.476 176.600 -0.245 0.000 0.924 87 E CA -0.431 55.810 56.400 -0.266 0.000 0.764 87 E CB 2.216 31.854 29.700 -0.104 0.000 1.104 87 E HN 0.529 nan 8.360 nan 0.000 0.406 88 L N 2.535 123.582 121.223 -0.294 0.000 2.260 88 L HA 0.404 4.742 4.340 -0.002 0.000 0.289 88 L C 0.181 177.009 176.870 -0.069 0.000 1.057 88 L CA 0.214 54.979 54.840 -0.126 0.000 0.811 88 L CB 0.467 42.503 42.059 -0.038 0.000 1.184 88 L HN 0.734 nan 8.230 nan 0.000 0.429 89 G N 3.587 112.379 108.800 -0.015 0.000 3.391 89 G HA2 -0.125 3.833 3.960 -0.002 0.000 0.683 89 G HA3 -0.125 3.833 3.960 -0.002 0.000 0.683 89 G C -0.244 174.680 174.900 0.041 0.000 1.071 89 G CA -0.365 44.746 45.100 0.019 0.000 0.904 89 G HN 0.477 nan 8.290 nan 0.000 0.452 90 V N 3.584 123.544 119.914 0.078 0.000 2.806 90 V HA 0.253 4.371 4.120 -0.002 0.000 0.239 90 V C 1.578 177.776 176.094 0.175 0.000 1.113 90 V CA 2.090 64.444 62.300 0.090 0.000 1.137 90 V CB -0.980 30.877 31.823 0.057 0.000 0.865 90 V HN 1.657 nan 8.190 nan 0.000 0.482 91 Y N 2.329 122.650 120.300 0.034 0.000 2.836 91 Y HA -0.500 4.049 4.550 -0.002 0.000 0.470 91 Y C 1.872 177.798 175.900 0.044 0.000 1.156 91 Y CA 2.260 60.388 58.100 0.047 0.000 2.676 91 Y CB -1.570 36.923 38.460 0.055 0.000 1.184 91 Y HN 0.490 nan 8.280 nan 0.000 0.622 92 N N 1.893 120.396 118.700 -0.327 0.000 2.424 92 N HA 0.177 4.916 4.740 -0.002 0.000 0.178 92 N C 1.567 177.024 175.510 -0.087 0.000 1.060 92 N CA 1.663 54.515 53.050 -0.329 0.000 0.901 92 N CB 0.443 38.708 38.487 -0.370 0.000 0.979 92 N HN 1.557 nan 8.380 nan 0.000 0.451 93 G N -0.623 108.179 108.800 0.003 0.000 2.175 93 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 93 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 93 G C 0.981 175.916 174.900 0.059 0.000 0.982 93 G CA 0.475 45.596 45.100 0.035 0.000 0.641 93 G HN 0.652 nan 8.290 nan 0.000 0.527 94 G N 1.218 110.053 108.800 0.058 0.000 2.459 94 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.217 94 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.217 94 G C 2.198 177.137 174.900 0.065 0.000 1.183 94 G CA 2.483 47.631 45.100 0.081 0.000 0.776 94 G HN 1.685 nan 8.290 nan 0.000 0.552 95 S N 0.242 115.943 115.700 0.001 0.000 2.419 95 S HA -0.023 4.446 4.470 -0.002 0.000 0.233 95 S C 2.272 176.914 174.600 0.070 0.000 1.016 95 S CA 1.118 59.270 58.200 -0.080 0.000 0.974 95 S CB -0.246 62.883 63.200 -0.117 0.000 0.786 95 S HN 0.064 nan 8.310 nan 0.000 0.492 96 L N 2.344 123.649 121.223 0.137 0.000 1.994 96 L HA 0.106 4.445 4.340 -0.002 0.000 0.208 96 L C 3.106 180.067 176.870 0.151 0.000 1.071 96 L CA 1.693 56.637 54.840 0.174 0.000 0.745 96 L CB -1.721 40.400 42.059 0.102 0.000 0.892 96 L HN 0.452 nan 8.230 nan 0.000 0.431 97 A N -1.896 121.008 122.820 0.141 0.000 1.933 97 A HA -0.277 4.041 4.320 -0.002 0.000 0.218 97 A C 2.189 179.874 177.584 0.169 0.000 1.175 97 A CA 1.565 53.706 52.037 0.175 0.000 0.628 97 A CB -1.196 17.943 19.000 0.232 0.000 0.814 97 A HN 0.609 nan 8.150 nan 0.000 0.444 98 W N -0.320 120.864 121.300 -0.194 0.000 2.354 98 W HA -0.152 4.506 4.660 -0.003 0.000 0.315 98 W C 1.826 178.077 176.519 -0.447 0.000 1.206 98 W CA 1.851 58.786 57.345 -0.682 0.000 1.290 98 W CB -0.583 28.268 29.460 -1.013 0.000 1.152 98 W HN 0.303 nan 8.180 nan 0.000 0.489 99 F N 0.436 120.245 119.950 -0.234 0.000 2.126 99 F HA -0.262 4.263 4.527 -0.002 0.000 0.299 99 F C 2.871 178.482 175.800 -0.315 0.000 1.096 99 F CA 1.755 59.530 58.000 -0.376 0.000 1.255 99 F CB -0.630 38.252 39.000 -0.196 0.000 0.997 99 F HN -0.210 nan 8.300 nan 0.000 0.479 100 R N 1.014 121.527 120.500 0.023 0.000 2.070 100 R HA -0.172 4.167 4.340 -0.002 0.000 0.233 100 R C 1.704 177.982 176.300 -0.037 0.000 1.137 100 R CA 2.208 58.309 56.100 0.001 0.000 0.945 100 R CB -0.864 29.461 30.300 0.041 0.000 0.845 100 R HN 0.185 nan 8.270 nan 0.000 0.430 101 D N 0.808 121.192 120.400 -0.026 0.000 2.116 101 D HA -0.191 4.447 4.640 -0.002 0.000 0.193 101 D C 1.845 178.086 176.300 -0.098 0.000 0.998 101 D CA 0.939 54.953 54.000 0.022 0.000 0.836 101 D CB -0.291 40.658 40.800 0.248 0.000 0.951 101 D HN 0.133 nan 8.370 nan 0.000 0.449 102 L N 0.740 121.757 121.223 -0.344 0.000 2.093 102 L HA -0.095 4.243 4.340 -0.002 0.000 0.208 102 L C 2.404 179.156 176.870 -0.196 0.000 1.085 102 L CA 1.759 56.361 54.840 -0.397 0.000 0.755 102 L CB -1.162 40.373 42.059 -0.873 0.000 0.904 102 L HN 0.158 nan 8.230 nan 0.000 0.435 103 T N -4.015 110.445 114.554 -0.156 0.000 2.867 103 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 103 T C 1.942 176.625 174.700 -0.029 0.000 1.057 103 T CA 0.706 62.762 62.100 -0.074 0.000 1.136 103 T CB -0.267 68.561 68.868 -0.066 0.000 0.874 103 T HN 0.165 nan 8.240 nan 0.000 0.466 104 K N 1.217 121.603 120.400 -0.024 0.000 2.057 104 K HA 0.125 4.443 4.320 -0.002 0.000 0.206 104 K C 2.284 178.896 176.600 0.021 0.000 1.050 104 K CA 1.020 57.309 56.287 0.004 0.000 0.935 104 K CB -0.553 31.956 32.500 0.014 0.000 0.715 104 K HN 0.448 nan 8.250 nan 0.000 0.439 105 I N 0.925 121.507 120.570 0.021 0.000 2.361 105 I HA -0.221 3.947 4.170 -0.002 0.000 0.251 105 I C 2.359 178.518 176.117 0.069 0.000 1.133 105 I CA 1.160 62.485 61.300 0.042 0.000 1.413 105 I CB -0.244 37.780 38.000 0.040 0.000 1.073 105 I HN 0.070 nan 8.210 nan 0.000 0.424 106 M N -0.127 119.522 119.600 0.081 0.000 2.492 106 M HA 0.095 4.574 4.480 -0.002 0.000 0.262 106 M C 1.502 177.884 176.300 0.137 0.000 1.090 106 M CA 1.028 56.436 55.300 0.180 0.000 1.110 106 M CB -0.048 32.668 32.600 0.194 0.000 1.407 106 M HN 0.463 nan 8.290 nan 0.000 0.470 107 G N 1.874 110.714 108.800 0.067 0.000 2.137 107 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.237 107 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.237 107 G C -0.055 174.850 174.900 0.009 0.000 1.002 107 G CA -0.297 44.826 45.100 0.039 0.000 0.702 107 G HN 0.458 nan 8.290 nan 0.000 0.515 108 I N 0.908 121.478 120.570 0.000 0.000 2.342 108 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 108 I C 0.237 176.342 176.117 -0.019 0.000 1.010 108 I CA -0.732 60.554 61.300 -0.023 0.000 1.308 108 I CB 1.286 39.265 38.000 -0.035 0.000 1.400 108 I HN 0.024 nan 8.210 nan 0.000 0.488 109 D N 6.710 127.100 120.400 -0.017 0.000 2.441 109 D HA 0.037 4.676 4.640 -0.002 0.000 0.243 109 D C -1.025 175.263 176.300 -0.019 0.000 1.257 109 D CA 0.130 54.123 54.000 -0.012 0.000 1.027 109 D CB 0.243 41.039 40.800 -0.006 0.000 1.084 109 D HN 0.440 nan 8.370 nan 0.000 0.514 110 C N 4.981 124.266 119.300 -0.025 0.000 2.369 110 C HA 0.411 4.870 4.460 -0.002 0.000 0.322 110 C C -0.688 174.281 174.990 -0.035 0.000 1.258 110 C CA -0.744 58.251 59.018 -0.040 0.000 1.487 110 C CB 1.098 28.801 27.740 -0.061 0.000 2.165 110 C HN 0.465 nan 8.230 nan 0.000 0.483 111 Q N 4.008 123.785 119.800 -0.038 0.000 2.303 111 Q HA 0.436 4.775 4.340 -0.002 0.000 0.257 111 Q C -0.503 175.460 176.000 -0.061 0.000 0.941 111 Q CA -0.107 55.676 55.803 -0.034 0.000 0.931 111 Q CB 1.771 30.497 28.738 -0.020 0.000 1.215 111 Q HN 0.664 nan 8.270 nan 0.000 0.437 112 V N 4.738 124.620 119.914 -0.052 0.000 2.427 112 V HA 0.506 4.624 4.120 -0.002 0.000 0.286 112 V C 0.225 176.284 176.094 -0.060 0.000 1.034 112 V CA -0.525 61.730 62.300 -0.074 0.000 0.893 112 V CB 1.389 33.195 31.823 -0.027 0.000 0.982 112 V HN 0.606 nan 8.190 nan 0.000 0.452 113 I N 3.234 123.747 120.570 -0.095 0.000 2.498 113 I HA 0.657 4.826 4.170 -0.002 0.000 0.290 113 I C 0.428 176.490 176.117 -0.092 0.000 1.032 113 I CA -0.308 60.938 61.300 -0.090 0.000 1.073 113 I CB 2.156 40.078 38.000 -0.129 0.000 1.251 113 I HN 0.735 nan 8.210 nan 0.000 0.426 114 G N 7.209 115.983 108.800 -0.043 0.000 2.478 114 G HA2 0.746 4.704 3.960 -0.002 0.000 0.317 114 G HA3 0.746 4.704 3.960 -0.002 0.000 0.317 114 G C -0.849 174.046 174.900 -0.010 0.000 1.259 114 G CA -0.376 44.706 45.100 -0.031 0.000 0.933 114 G HN 0.453 nan 8.290 nan 0.000 0.478 115 I N 2.264 122.817 120.570 -0.029 0.000 2.378 115 I HA 0.451 4.619 4.170 -0.002 0.000 0.291 115 I C -0.989 175.126 176.117 -0.004 0.000 0.992 115 I CA -0.658 60.635 61.300 -0.011 0.000 1.154 115 I CB 2.178 40.151 38.000 -0.045 0.000 1.315 115 I HN 0.291 nan 8.210 nan 0.000 0.448 116 D N 4.156 124.560 120.400 0.006 0.000 2.655 116 D HA 0.216 4.855 4.640 -0.002 0.000 0.229 116 D C 0.431 176.738 176.300 0.013 0.000 1.229 116 D CA -0.599 53.413 54.000 0.020 0.000 0.807 116 D CB 2.782 43.607 40.800 0.042 0.000 1.514 116 D HN 0.454 nan 8.370 nan 0.000 0.444 117 R N 0.505 121.019 120.500 0.023 0.000 2.105 117 R HA -0.147 4.192 4.340 -0.002 0.000 0.239 117 R C -0.131 176.182 176.300 0.021 0.000 1.135 117 R CA 1.385 57.496 56.100 0.020 0.000 0.967 117 R CB 0.179 30.499 30.300 0.034 0.000 0.861 117 R HN 0.291 nan 8.270 nan 0.000 0.442 118 D N -0.769 119.652 120.400 0.035 0.000 2.473 118 D HA 0.128 4.767 4.640 -0.002 0.000 0.253 118 D C -0.105 176.219 176.300 0.040 0.000 1.233 118 D CA -0.293 53.730 54.000 0.037 0.000 0.908 118 D CB 1.354 42.185 40.800 0.051 0.000 1.170 118 D HN 0.073 nan 8.370 nan 0.000 0.558 119 L N 2.598 123.834 121.223 0.021 0.000 2.607 119 L HA 0.090 4.429 4.340 -0.002 0.000 0.228 119 L C 1.973 178.845 176.870 0.004 0.000 1.123 119 L CA 0.110 54.958 54.840 0.014 0.000 0.890 119 L CB 0.063 42.123 42.059 0.002 0.000 1.103 119 L HN 0.387 nan 8.230 nan 0.000 0.468 120 S N -0.254 115.452 115.700 0.010 0.000 2.555 120 S HA -0.104 4.365 4.470 -0.002 0.000 0.230 120 S C 1.756 176.351 174.600 -0.009 0.000 0.978 120 S CA 0.356 58.558 58.200 0.003 0.000 0.934 120 S CB -0.109 63.100 63.200 0.014 0.000 0.766 120 S HN 0.387 nan 8.310 nan 0.000 0.533 121 R N 0.078 120.564 120.500 -0.023 0.000 2.317 121 R HA 0.330 4.668 4.340 -0.002 0.000 0.208 121 R C 0.594 176.803 176.300 -0.151 0.000 0.914 121 R CA -0.002 56.040 56.100 -0.096 0.000 1.060 121 R CB -0.890 29.321 30.300 -0.147 0.000 1.015 121 R HN 0.428 nan 8.270 nan 0.000 0.498 122 C N 2.104 121.353 119.300 -0.085 0.000 2.638 122 C HA 0.047 4.506 4.460 -0.002 0.000 0.410 122 C C 1.028 175.978 174.990 -0.066 0.000 1.404 122 C CA -0.139 58.835 59.018 -0.072 0.000 1.651 122 C CB -0.038 27.684 27.740 -0.030 0.000 2.495 122 C HN 0.497 nan 8.230 nan 0.000 0.606 123 Q N 4.409 124.166 119.800 -0.072 0.000 2.247 123 Q HA 0.274 4.612 4.340 -0.002 0.000 0.204 123 Q C 0.142 176.128 176.000 -0.024 0.000 0.872 123 Q CA 0.313 56.084 55.803 -0.053 0.000 0.951 123 Q CB 0.119 28.818 28.738 -0.066 0.000 1.099 123 Q HN 0.792 nan 8.270 nan 0.000 0.501 124 I N 4.231 124.794 120.570 -0.011 0.000 2.452 124 I HA 0.082 4.250 4.170 -0.002 0.000 0.287 124 I C -1.777 174.340 176.117 0.001 0.000 1.079 124 I CA -1.614 59.690 61.300 0.007 0.000 1.387 124 I CB 0.480 38.494 38.000 0.022 0.000 1.404 124 I HN -0.130 nan 8.210 nan 0.000 0.522 125 P HA 0.067 nan 4.420 nan 0.000 0.272 125 P C 0.393 177.694 177.300 0.001 0.000 1.223 125 P CA -0.319 62.779 63.100 -0.003 0.000 0.784 125 P CB 0.999 32.697 31.700 -0.005 0.000 0.923 126 A N 2.347 125.166 122.820 -0.002 0.000 2.019 126 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 126 A C 2.075 179.660 177.584 0.002 0.000 1.164 126 A CA 1.934 53.971 52.037 -0.001 0.000 0.644 126 A CB -1.444 17.554 19.000 -0.004 0.000 0.805 126 A HN 0.655 nan 8.150 nan 0.000 0.449 127 S N -0.991 114.710 115.700 0.001 0.000 2.515 127 S HA -0.069 4.400 4.470 -0.002 0.000 0.231 127 S C 0.723 175.327 174.600 0.006 0.000 0.987 127 S CA 1.084 59.285 58.200 0.002 0.000 0.936 127 S CB -0.191 63.008 63.200 -0.001 0.000 0.766 127 S HN 0.477 nan 8.310 nan 0.000 0.528 128 D N -0.104 120.302 120.400 0.010 0.000 3.068 128 D HA 0.425 5.064 4.640 -0.002 0.000 0.327 128 D C 0.085 176.402 176.300 0.027 0.000 1.361 128 D CA -0.183 53.828 54.000 0.019 0.000 0.877 128 D CB 0.218 41.030 40.800 0.020 0.000 1.088 128 D HN 0.204 nan 8.370 nan 0.000 0.489 129 M N 0.111 119.724 119.600 0.021 0.000 2.340 129 M HA 0.246 4.725 4.480 -0.002 0.000 0.345 129 M C -0.040 176.272 176.300 0.020 0.000 1.008 129 M CA -0.200 55.113 55.300 0.022 0.000 0.987 129 M CB 0.525 33.134 32.600 0.014 0.000 1.598 129 M HN -0.014 nan 8.290 nan 0.000 0.569 130 E N 1.397 121.609 120.200 0.020 0.000 2.480 130 E HA -0.070 4.278 4.350 -0.002 0.000 0.258 130 E C -0.152 176.459 176.600 0.018 0.000 0.984 130 E CA 0.354 56.764 56.400 0.017 0.000 0.930 130 E CB 0.212 29.922 29.700 0.016 0.000 0.936 130 E HN 0.388 nan 8.360 nan 0.000 0.466 131 N N 2.509 121.218 118.700 0.014 0.000 2.741 131 N HA -0.214 4.525 4.740 -0.002 0.000 0.251 131 N C -1.050 174.466 175.510 0.010 0.000 1.112 131 N CA 1.121 54.178 53.050 0.010 0.000 0.750 131 N CB -1.365 37.126 38.487 0.006 0.000 1.119 131 N HN 0.463 nan 8.380 nan 0.000 0.561 132 I N 0.422 121.003 120.570 0.018 0.000 2.447 132 I HA 0.252 4.421 4.170 -0.002 0.000 0.287 132 I C -0.110 176.022 176.117 0.025 0.000 1.023 132 I CA -0.334 60.978 61.300 0.020 0.000 1.083 132 I CB 2.096 40.115 38.000 0.031 0.000 1.245 132 I HN -0.198 nan 8.210 nan 0.000 0.434 133 T N 6.828 121.399 114.554 0.030 0.000 2.824 133 T HA 0.532 4.880 4.350 -0.002 0.000 0.282 133 T C -0.602 174.157 174.700 0.098 0.000 0.993 133 T CA -0.481 61.659 62.100 0.067 0.000 0.967 133 T CB 1.592 70.517 68.868 0.095 0.000 0.960 133 T HN 0.079 nan 8.240 nan 0.000 0.441 134 L N 4.286 125.566 121.223 0.096 0.000 2.280 134 L HA 0.437 4.775 4.340 -0.002 0.000 0.287 134 L C -0.456 176.469 176.870 0.092 0.000 1.023 134 L CA -0.444 54.445 54.840 0.081 0.000 0.819 134 L CB 0.426 42.497 42.059 0.020 0.000 1.212 134 L HN 0.634 nan 8.230 nan 0.000 0.420 135 H N 1.602 120.609 119.070 -0.105 0.000 2.459 135 H HA 0.397 4.951 4.556 -0.002 0.000 0.332 135 H C -0.330 174.939 175.328 -0.099 0.000 1.094 135 H CA -0.469 55.488 56.048 -0.151 0.000 1.224 135 H CB 1.339 30.945 29.762 -0.260 0.000 1.449 135 H HN 0.475 nan 8.280 nan 0.000 0.484 136 Q N 2.762 122.538 119.800 -0.041 0.000 2.361 136 Q HA 0.449 4.787 4.340 -0.002 0.000 0.250 136 Q C -0.087 175.892 176.000 -0.034 0.000 1.023 136 Q CA -0.382 55.401 55.803 -0.033 0.000 0.915 136 Q CB 0.341 29.050 28.738 -0.049 0.000 1.238 136 Q HN 0.885 nan 8.270 nan 0.000 0.451 137 G N 2.265 111.039 108.800 -0.044 0.000 3.217 137 G HA2 0.517 4.475 3.960 -0.002 0.000 0.213 137 G HA3 0.517 4.475 3.960 -0.002 0.000 0.213 137 G C -1.431 173.420 174.900 -0.080 0.000 1.294 137 G CA -0.444 44.594 45.100 -0.102 0.000 0.987 137 G HN 0.618 nan 8.290 nan 0.000 0.584 138 D N -2.271 118.061 120.400 -0.113 0.000 2.301 138 D HA 0.127 4.766 4.640 -0.002 0.000 0.203 138 D C 0.732 177.043 176.300 0.018 0.000 1.300 138 D CA -0.585 53.398 54.000 -0.029 0.000 0.899 138 D CB 0.684 41.471 40.800 -0.021 0.000 1.597 138 D HN 0.242 nan 8.370 nan 0.000 0.538 139 C N 1.725 121.089 119.300 0.106 0.000 2.425 139 C HA -0.086 4.373 4.460 -0.002 0.000 0.277 139 C C 2.631 177.747 174.990 0.210 0.000 1.280 139 C CA 1.475 60.635 59.018 0.237 0.000 1.744 139 C CB -1.086 26.790 27.740 0.227 0.000 1.989 139 C HN 0.755 nan 8.230 nan 0.000 0.491 140 S N -0.183 115.595 115.700 0.131 0.000 2.522 140 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 140 S C 0.216 174.868 174.600 0.086 0.000 0.986 140 S CA 0.829 59.092 58.200 0.106 0.000 0.929 140 S CB -0.316 62.933 63.200 0.083 0.000 0.769 140 S HN 0.617 nan 8.310 nan 0.000 0.529 141 D N 0.758 121.205 120.400 0.077 0.000 2.392 141 D HA 0.332 4.971 4.640 -0.002 0.000 0.228 141 D C 0.787 177.123 176.300 0.060 0.000 1.074 141 D CA -0.516 53.511 54.000 0.046 0.000 0.838 141 D CB 1.004 41.812 40.800 0.014 0.000 1.067 141 D HN 0.184 nan 8.370 nan 0.000 0.511 142 L N 2.489 123.738 121.223 0.043 0.000 2.217 142 L HA -0.076 4.262 4.340 -0.002 0.000 0.211 142 L C 2.312 179.115 176.870 -0.113 0.000 1.107 142 L CA 1.221 56.057 54.840 -0.007 0.000 0.783 142 L CB -0.316 41.701 42.059 -0.069 0.000 0.919 142 L HN 0.511 nan 8.230 nan 0.000 0.442 143 T N -4.966 109.547 114.554 -0.068 0.000 3.007 143 T HA -0.139 4.209 4.350 -0.002 0.000 0.270 143 T C 1.736 176.379 174.700 -0.096 0.000 1.107 143 T CA 1.274 63.334 62.100 -0.067 0.000 1.118 143 T CB -0.550 68.309 68.868 -0.015 0.000 0.889 143 T HN 0.169 nan 8.240 nan 0.000 0.506 144 T N 1.816 116.284 114.554 -0.143 0.000 2.653 144 T HA -0.089 4.260 4.350 -0.002 0.000 0.268 144 T C 1.146 175.574 174.700 -0.454 0.000 1.035 144 T CA 1.595 63.540 62.100 -0.257 0.000 1.154 144 T CB -0.598 68.007 68.868 -0.438 0.000 0.862 144 T HN 0.549 nan 8.240 nan 0.000 0.441 145 F N 0.925 120.566 119.950 -0.516 0.000 2.661 145 F HA 0.151 4.677 4.527 -0.002 0.000 0.298 145 F C 2.227 177.635 175.800 -0.652 0.000 1.137 145 F CA 0.247 57.758 58.000 -0.814 0.000 1.454 145 F CB -0.342 37.856 39.000 -1.336 0.000 1.103 145 F HN 0.103 nan 8.300 nan 0.000 0.577 146 E N 1.121 121.207 120.200 -0.189 0.000 2.086 146 E HA -0.243 4.105 4.350 -0.002 0.000 0.200 146 E C 0.907 177.581 176.600 0.123 0.000 1.012 146 E CA 1.147 57.616 56.400 0.116 0.000 0.812 146 E CB -0.696 29.063 29.700 0.098 0.000 0.743 146 E HN 0.544 nan 8.360 nan 0.000 0.453 147 H N 0.666 119.826 119.070 0.149 0.000 3.092 147 H HA -0.095 4.460 4.556 -0.002 0.000 0.332 147 H C 0.722 176.148 175.328 0.163 0.000 1.029 147 H CA 0.978 57.113 56.048 0.144 0.000 1.376 147 H CB 0.237 30.089 29.762 0.150 0.000 1.329 147 H HN 0.304 nan 8.280 nan 0.000 0.598 148 L N 0.390 121.789 121.223 0.293 0.000 4.089 148 L HA -0.291 4.047 4.340 -0.002 0.000 0.408 148 L C 1.497 178.515 176.870 0.246 0.000 1.184 148 L CA 0.884 55.869 54.840 0.242 0.000 0.947 148 L CB -1.345 40.869 42.059 0.258 0.000 2.066 148 L HN 0.751 nan 8.230 nan 0.000 0.851 149 R N 0.722 121.384 120.500 0.269 0.000 2.189 149 R HA -0.113 4.226 4.340 -0.002 0.000 0.223 149 R C 1.937 178.355 176.300 0.197 0.000 1.092 149 R CA 1.180 57.424 56.100 0.240 0.000 0.989 149 R CB -0.132 30.297 30.300 0.215 0.000 0.876 149 R HN 0.461 nan 8.270 nan 0.000 0.457 150 E N 0.516 120.823 120.200 0.178 0.000 2.463 150 E HA -0.141 4.208 4.350 -0.002 0.000 0.201 150 E C 0.170 176.855 176.600 0.142 0.000 1.045 150 E CA 0.586 57.072 56.400 0.144 0.000 0.872 150 E CB 0.257 30.038 29.700 0.136 0.000 0.797 150 E HN 0.160 nan 8.360 nan 0.000 0.538 151 M N 0.273 119.968 119.600 0.159 0.000 2.267 151 M HA 0.341 4.819 4.480 -0.002 0.000 0.303 151 M C 0.421 176.828 176.300 0.178 0.000 1.164 151 M CA -0.346 55.027 55.300 0.122 0.000 1.060 151 M CB 1.033 33.675 32.600 0.069 0.000 1.455 151 M HN -0.104 nan 8.290 nan 0.000 0.483 152 A N 0.882 123.776 122.820 0.122 0.000 2.271 152 A HA 0.553 4.871 4.320 -0.002 0.000 0.288 152 A C -0.457 177.205 177.584 0.130 0.000 1.094 152 A CA -0.367 51.783 52.037 0.188 0.000 0.828 152 A CB 0.454 19.510 19.000 0.094 0.000 1.091 152 A HN 0.886 nan 8.150 nan 0.000 0.493 153 H N -0.321 118.761 119.070 0.019 0.000 2.797 153 H HA 0.389 4.943 4.556 -0.002 0.000 0.372 153 H C -2.359 172.976 175.328 0.011 0.000 1.168 153 H CA -1.637 54.424 56.048 0.021 0.000 1.163 153 H CB 1.539 31.313 29.762 0.020 0.000 1.778 153 H HN 0.482 nan 8.280 nan 0.000 0.551 154 P HA 0.136 nan 4.420 nan 0.000 0.272 154 P C -0.927 176.362 177.300 -0.018 0.000 1.254 154 P CA -0.377 62.783 63.100 0.101 0.000 0.795 154 P CB 0.844 32.599 31.700 0.091 0.000 1.022 155 L N 0.118 121.325 121.223 -0.027 0.000 2.493 155 L HA 0.533 4.871 4.340 -0.002 0.000 0.265 155 L C -1.470 175.427 176.870 0.044 0.000 0.954 155 L CA -0.439 54.350 54.840 -0.085 0.000 0.844 155 L CB 1.303 43.201 42.059 -0.269 0.000 1.302 155 L HN 0.183 nan 8.230 nan 0.000 0.405 156 I N 4.569 125.139 120.570 0.001 0.000 2.362 156 I HA 0.323 4.491 4.170 -0.002 0.000 0.289 156 I C -1.121 174.994 176.117 -0.002 0.000 0.994 156 I CA -0.352 60.975 61.300 0.045 0.000 1.158 156 I CB 1.559 39.517 38.000 -0.071 0.000 1.315 156 I HN 0.475 nan 8.210 nan 0.000 0.451 157 F N 7.957 127.861 119.950 -0.076 0.000 2.411 157 F HA 0.610 5.136 4.527 -0.002 0.000 0.352 157 F C -0.511 175.097 175.800 -0.318 0.000 1.123 157 F CA -0.507 57.386 58.000 -0.178 0.000 1.044 157 F CB 0.791 39.709 39.000 -0.136 0.000 1.135 157 F HN 0.228 nan 8.300 nan 0.000 0.461 158 I N 5.324 125.646 120.570 -0.414 0.000 2.410 158 I HA 0.180 4.349 4.170 -0.002 0.000 0.286 158 I C -1.075 174.864 176.117 -0.296 0.000 1.009 158 I CA -0.831 60.324 61.300 -0.242 0.000 1.111 158 I CB 1.582 39.491 38.000 -0.152 0.000 1.262 158 I HN 0.468 nan 8.210 nan 0.000 0.443 159 D N 5.579 125.866 120.400 -0.189 0.000 2.316 159 D HA 0.159 4.797 4.640 -0.002 0.000 0.245 159 D C 0.297 176.430 176.300 -0.278 0.000 1.171 159 D CA 0.147 54.048 54.000 -0.163 0.000 0.856 159 D CB 0.730 41.493 40.800 -0.061 0.000 1.090 159 D HN 0.353 nan 8.370 nan 0.000 0.476 160 N N 2.711 121.235 118.700 -0.294 0.000 2.177 160 N HA 0.144 4.883 4.740 -0.002 0.000 0.218 160 N C 0.349 175.650 175.510 -0.347 0.000 1.182 160 N CA 0.038 52.916 53.050 -0.286 0.000 0.882 160 N CB 1.217 39.675 38.487 -0.048 0.000 1.052 160 N HN 0.462 nan 8.380 nan 0.000 0.519 161 A N 0.150 122.740 122.820 -0.383 0.000 1.944 161 A HA 0.082 4.401 4.320 -0.002 0.000 0.207 161 A C 0.313 177.960 177.584 0.105 0.000 1.265 161 A CA 0.564 52.569 52.037 -0.054 0.000 0.712 161 A CB -0.212 18.816 19.000 0.046 0.000 0.915 161 A HN 0.455 nan 8.150 nan 0.000 0.470 162 H N -1.917 117.273 119.070 0.200 0.000 2.886 162 H HA -0.183 4.371 4.556 -0.002 0.000 0.294 162 H C 1.126 176.673 175.328 0.365 0.000 1.246 162 H CA 0.623 56.856 56.048 0.308 0.000 1.142 162 H CB -1.849 28.034 29.762 0.202 0.000 1.358 162 H HN 0.667 nan 8.280 nan 0.000 0.406 163 A N 0.607 123.634 122.820 0.344 0.000 1.919 163 A HA 0.023 4.342 4.320 -0.002 0.000 0.211 163 A C 1.729 179.457 177.584 0.241 0.000 1.310 163 A CA 1.190 53.393 52.037 0.277 0.000 0.651 163 A CB 0.180 19.305 19.000 0.208 0.000 0.996 163 A HN 0.240 nan 8.150 nan 0.000 0.479 164 N N -0.365 118.464 118.700 0.214 0.000 2.467 164 N HA 0.155 4.893 4.740 -0.002 0.000 0.278 164 N C 0.651 176.251 175.510 0.151 0.000 1.306 164 N CA 0.535 53.687 53.050 0.170 0.000 0.905 164 N CB -0.102 38.476 38.487 0.153 0.000 1.236 164 N HN 0.253 nan 8.380 nan 0.000 0.509 165 T N -0.396 114.250 114.554 0.153 0.000 2.635 165 T HA -0.132 4.216 4.350 -0.002 0.000 0.267 165 T C 1.286 175.949 174.700 -0.061 0.000 1.040 165 T CA 1.516 63.672 62.100 0.093 0.000 1.156 165 T CB -0.417 68.537 68.868 0.144 0.000 0.863 165 T HN 0.326 nan 8.240 nan 0.000 0.430 166 F N 1.800 121.780 119.950 0.050 0.000 2.171 166 F HA -0.095 4.431 4.527 -0.002 0.000 0.300 166 F C 2.610 178.431 175.800 0.036 0.000 1.090 166 F CA 0.676 58.668 58.000 -0.013 0.000 1.293 166 F CB -0.465 38.531 39.000 -0.007 0.000 1.013 166 F HN 0.105 nan 8.300 nan 0.000 0.486 167 N N 0.640 119.456 118.700 0.194 0.000 2.120 167 N HA -0.138 4.600 4.740 -0.002 0.000 0.188 167 N C 1.953 177.518 175.510 0.092 0.000 1.024 167 N CA 1.313 54.442 53.050 0.131 0.000 0.852 167 N CB -0.399 38.148 38.487 0.099 0.000 1.003 167 N HN 0.272 nan 8.380 nan 0.000 0.424 168 I N 0.590 121.171 120.570 0.017 0.000 2.361 168 I HA -0.215 3.954 4.170 -0.002 0.000 0.251 168 I C 2.412 178.474 176.117 -0.092 0.000 1.133 168 I CA 0.742 61.975 61.300 -0.111 0.000 1.413 168 I CB -0.113 37.784 38.000 -0.172 0.000 1.073 168 I HN 0.099 nan 8.210 nan 0.000 0.424 169 M N 0.586 120.050 119.600 -0.227 0.000 2.117 169 M HA -0.241 4.238 4.480 -0.002 0.000 0.262 169 M C 2.408 178.624 176.300 -0.140 0.000 1.065 169 M CA 1.754 56.678 55.300 -0.627 0.000 1.114 169 M CB -0.150 31.847 32.600 -1.005 0.000 1.361 169 M HN 0.059 nan 8.290 nan 0.000 0.408 170 K N -0.793 119.714 120.400 0.178 0.000 2.057 170 K HA -0.254 4.064 4.320 -0.002 0.000 0.207 170 K C 1.918 178.581 176.600 0.106 0.000 1.049 170 K CA 1.819 58.230 56.287 0.206 0.000 0.931 170 K CB -0.481 32.108 32.500 0.149 0.000 0.714 170 K HN 0.529 nan 8.250 nan 0.000 0.440 171 W N 1.291 122.586 121.300 -0.009 0.000 2.355 171 W HA -0.176 4.483 4.660 -0.002 0.000 0.309 171 W C 1.982 178.526 176.519 0.041 0.000 1.206 171 W CA 2.481 59.873 57.345 0.079 0.000 1.284 171 W CB -0.366 29.079 29.460 -0.025 0.000 1.145 171 W HN 0.195 nan 8.180 nan 0.000 0.502 172 A N -0.315 122.477 122.820 -0.047 0.000 1.930 172 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 172 A C 2.004 179.400 177.584 -0.312 0.000 1.175 172 A CA 1.962 53.823 52.037 -0.294 0.000 0.627 172 A CB -1.150 17.767 19.000 -0.138 0.000 0.815 172 A HN 0.201 nan 8.150 nan 0.000 0.443 173 V N 0.491 120.273 119.914 -0.221 0.000 2.358 173 V HA -0.201 3.917 4.120 -0.002 0.000 0.246 173 V C 1.985 177.929 176.094 -0.250 0.000 1.047 173 V CA 2.332 64.530 62.300 -0.169 0.000 1.035 173 V CB -0.574 31.215 31.823 -0.056 0.000 0.658 173 V HN 0.512 nan 8.190 nan 0.000 0.452 174 D N -1.372 118.808 120.400 -0.367 0.000 2.213 174 D HA -0.042 4.597 4.640 -0.002 0.000 0.205 174 D C 1.734 177.595 176.300 -0.731 0.000 0.961 174 D CA 1.214 54.883 54.000 -0.552 0.000 0.853 174 D CB -0.006 40.379 40.800 -0.691 0.000 0.967 174 D HN 0.614 nan 8.370 nan 0.000 0.496 175 H N -1.598 117.133 119.070 -0.565 0.000 2.986 175 H HA 0.245 4.800 4.556 -0.002 0.000 0.267 175 H C 1.070 176.056 175.328 -0.569 0.000 1.072 175 H CA -0.047 55.620 56.048 -0.634 0.000 1.202 175 H CB 1.339 30.495 29.762 -1.010 0.000 1.535 175 H HN -0.061 nan 8.280 nan 0.000 0.522 176 L N -0.440 120.520 121.223 -0.438 0.000 2.691 176 L HA 0.348 4.687 4.340 -0.002 0.000 0.185 176 L C -0.421 176.474 176.870 0.042 0.000 1.081 176 L CA 0.535 55.262 54.840 -0.189 0.000 0.865 176 L CB 0.068 41.983 42.059 -0.241 0.000 1.370 176 L HN -0.013 nan 8.230 nan 0.000 0.488 177 L N 1.408 122.621 121.223 -0.018 0.000 2.426 177 L HA 0.223 4.562 4.340 -0.002 0.000 0.271 177 L C 0.027 176.932 176.870 0.059 0.000 1.169 177 L CA 0.095 54.979 54.840 0.072 0.000 0.836 177 L CB 0.448 42.521 42.059 0.023 0.000 1.112 177 L HN 0.224 nan 8.230 nan 0.000 0.465 178 E N 1.067 121.343 120.200 0.127 0.000 2.259 178 E HA 0.250 4.599 4.350 -0.002 0.000 0.257 178 E C -0.817 175.799 176.600 0.027 0.000 0.998 178 E CA -0.973 55.446 56.400 0.032 0.000 0.866 178 E CB 1.222 30.916 29.700 -0.011 0.000 1.220 178 E HN 0.507 nan 8.360 nan 0.000 0.415 179 E N -0.078 120.117 120.200 -0.008 0.000 2.465 179 E HA 0.039 4.388 4.350 -0.002 0.000 0.260 179 E C 0.497 177.092 176.600 -0.009 0.000 0.980 179 E CA 1.057 57.445 56.400 -0.020 0.000 0.927 179 E CB 0.002 29.686 29.700 -0.027 0.000 0.934 179 E HN 0.708 nan 8.360 nan 0.000 0.459 180 G N 4.158 112.931 108.800 -0.045 0.000 2.284 180 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.230 180 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.230 180 G C -0.164 174.686 174.900 -0.084 0.000 1.021 180 G CA 0.085 45.151 45.100 -0.056 0.000 0.619 180 G HN 0.661 nan 8.290 nan 0.000 0.510 181 D N 0.404 120.800 120.400 -0.007 0.000 2.399 181 D HA 0.472 5.110 4.640 -0.002 0.000 0.241 181 D C 0.051 176.349 176.300 -0.003 0.000 1.133 181 D CA 0.344 54.384 54.000 0.065 0.000 0.890 181 D CB 0.347 41.213 40.800 0.111 0.000 1.201 181 D HN 0.284 nan 8.370 nan 0.000 0.432 182 Y N 0.594 120.963 120.300 0.115 0.000 2.361 182 Y HA 0.371 4.919 4.550 -0.002 0.000 0.332 182 Y C -0.232 175.796 175.900 0.214 0.000 1.101 182 Y CA -0.768 57.420 58.100 0.147 0.000 1.137 182 Y CB 1.154 39.683 38.460 0.114 0.000 1.207 182 Y HN 0.228 nan 8.280 nan 0.000 0.463 183 F N 4.955 125.032 119.950 0.211 0.000 2.460 183 F HA 0.645 5.171 4.527 -0.002 0.000 0.341 183 F C -1.274 174.650 175.800 0.208 0.000 1.130 183 F CA -0.794 57.316 58.000 0.182 0.000 0.962 183 F CB 0.470 39.474 39.000 0.008 0.000 1.171 183 F HN 0.293 nan 8.300 nan 0.000 0.436 184 I N 7.349 127.960 120.570 0.068 0.000 2.436 184 I HA 0.398 4.566 4.170 -0.002 0.000 0.289 184 I C -0.867 175.298 176.117 0.080 0.000 1.010 184 I CA -0.662 60.730 61.300 0.153 0.000 1.098 184 I CB 2.102 40.205 38.000 0.170 0.000 1.266 184 I HN 0.452 nan 8.210 nan 0.000 0.434 185 I N 6.184 126.866 120.570 0.187 0.000 2.354 185 I HA 0.255 4.424 4.170 -0.002 0.000 0.286 185 I C -0.030 176.190 176.117 0.172 0.000 1.007 185 I CA -0.405 61.008 61.300 0.187 0.000 1.167 185 I CB 0.981 39.152 38.000 0.284 0.000 1.320 185 I HN 0.518 nan 8.210 nan 0.000 0.458 186 E N 5.961 126.269 120.200 0.180 0.000 2.343 186 E HA 0.132 4.481 4.350 -0.002 0.000 0.269 186 E C -0.162 176.539 176.600 0.168 0.000 1.047 186 E CA -0.310 56.191 56.400 0.168 0.000 0.874 186 E CB 0.946 30.743 29.700 0.163 0.000 1.033 186 E HN 0.601 nan 8.360 nan 0.000 0.409 187 D N 0.455 120.897 120.400 0.069 0.000 3.322 187 D HA -0.278 4.361 4.640 -0.002 0.000 0.190 187 D C 1.228 177.494 176.300 -0.058 0.000 1.485 187 D CA 2.039 56.048 54.000 0.015 0.000 2.184 187 D CB -0.676 40.102 40.800 -0.037 0.000 1.315 187 D HN 0.408 nan 8.370 nan 0.000 0.435 188 M N 0.901 120.323 119.600 -0.297 0.000 2.388 188 M HA 0.222 4.700 4.480 -0.002 0.000 0.265 188 M C 2.171 178.099 176.300 -0.619 0.000 1.088 188 M CA 0.988 55.889 55.300 -0.665 0.000 1.134 188 M CB -0.141 31.665 32.600 -1.323 0.000 1.384 188 M HN 0.248 nan 8.290 nan 0.000 0.447 189 I N 0.407 120.784 120.570 -0.321 0.000 2.163 189 I HA -0.243 3.925 4.170 -0.002 0.000 0.243 189 I C -0.747 175.211 176.117 -0.264 0.000 1.085 189 I CA 1.419 62.613 61.300 -0.176 0.000 1.347 189 I CB -1.390 36.681 38.000 0.119 0.000 1.044 189 I HN 0.210 nan 8.210 nan 0.000 0.408 190 P HA -0.182 nan 4.420 nan 0.000 0.218 190 P C 1.131 178.220 177.300 -0.353 0.000 1.148 190 P CA 1.584 64.537 63.100 -0.246 0.000 0.822 190 P CB -0.092 31.425 31.700 -0.304 0.000 0.784 191 Y N -2.599 117.528 120.300 -0.288 0.000 2.220 191 Y HA -0.136 4.413 4.550 -0.002 0.000 0.291 191 Y C 2.319 178.110 175.900 -0.182 0.000 1.129 191 Y CA 0.785 58.687 58.100 -0.331 0.000 1.161 191 Y CB -1.129 37.207 38.460 -0.207 0.000 0.997 191 Y HN -0.022 nan 8.280 nan 0.000 0.522 192 W N -1.147 120.146 121.300 -0.012 0.000 2.363 192 W HA -0.251 4.408 4.660 -0.002 0.000 0.296 192 W C 2.327 178.746 176.519 -0.166 0.000 1.212 192 W CA 0.974 58.300 57.345 -0.031 0.000 1.260 192 W CB -1.466 27.965 29.460 -0.048 0.000 1.131 192 W HN 0.187 nan 8.180 nan 0.000 0.530 193 Y N 1.106 121.217 120.300 -0.316 0.000 2.314 193 Y HA -0.114 4.435 4.550 -0.002 0.000 0.293 193 Y C 2.692 178.516 175.900 -0.127 0.000 1.129 193 Y CA 1.919 59.881 58.100 -0.229 0.000 1.201 193 Y CB -0.609 37.691 38.460 -0.266 0.000 0.999 193 Y HN -0.103 nan 8.280 nan 0.000 0.541 194 R N -1.331 118.971 120.500 -0.331 0.000 2.090 194 R HA -0.136 4.203 4.340 -0.002 0.000 0.228 194 R C 1.618 177.725 176.300 -0.322 0.000 1.110 194 R CA 1.811 57.627 56.100 -0.473 0.000 0.973 194 R CB -0.408 29.489 30.300 -0.671 0.000 0.869 194 R HN 0.477 nan 8.270 nan 0.000 0.440 195 Y N -1.704 118.599 120.300 0.006 0.000 2.436 195 Y HA 0.296 4.844 4.550 -0.003 0.000 0.288 195 Y C 0.886 176.803 175.900 0.029 0.000 1.112 195 Y CA -0.083 58.043 58.100 0.042 0.000 1.220 195 Y CB 0.686 39.219 38.460 0.122 0.000 1.073 195 Y HN 0.095 nan 8.280 nan 0.000 0.552 196 A N 0.434 123.365 122.820 0.184 0.000 3.355 196 A HA 0.315 4.634 4.320 -0.002 0.000 0.290 196 A C -2.090 175.559 177.584 0.109 0.000 0.973 196 A CA -1.099 51.012 52.037 0.123 0.000 0.933 196 A CB -0.111 18.970 19.000 0.135 0.000 1.138 196 A HN -0.031 nan 8.150 nan 0.000 0.490 197 P HA -0.244 nan 4.420 nan 0.000 0.215 197 P C 1.263 178.657 177.300 0.157 0.000 1.153 197 P CA 1.431 64.534 63.100 0.006 0.000 0.853 197 P CB 0.323 31.886 31.700 -0.229 0.000 0.788 198 Q N -0.594 119.239 119.800 0.054 0.000 2.049 198 Q HA -0.036 4.303 4.340 -0.002 0.000 0.198 198 Q C 2.548 178.518 176.000 -0.050 0.000 0.971 198 Q CA 1.065 56.883 55.803 0.025 0.000 0.833 198 Q CB -0.568 28.168 28.738 -0.003 0.000 0.896 198 Q HN 0.227 nan 8.270 nan 0.000 0.434 199 L N -0.512 120.628 121.223 -0.140 0.000 2.109 199 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 199 L C 2.224 178.731 176.870 -0.605 0.000 1.086 199 L CA 0.713 55.272 54.840 -0.468 0.000 0.760 199 L CB -0.295 41.441 42.059 -0.538 0.000 0.910 199 L HN 0.218 nan 8.230 nan 0.000 0.437 200 F N 0.545 120.318 119.950 -0.295 0.000 2.102 200 F HA -0.235 4.290 4.527 -0.002 0.000 0.298 200 F C 2.617 178.422 175.800 0.007 0.000 1.105 200 F CA 1.807 59.755 58.000 -0.085 0.000 1.239 200 F CB -0.268 38.872 39.000 0.234 0.000 0.991 200 F HN -0.069 nan 8.300 nan 0.000 0.474 201 S N -0.188 115.544 115.700 0.052 0.000 2.382 201 S HA -0.226 4.242 4.470 -0.002 0.000 0.228 201 S C 1.979 176.519 174.600 -0.100 0.000 1.027 201 S CA 1.372 59.563 58.200 -0.014 0.000 0.991 201 S CB -0.475 62.808 63.200 0.139 0.000 0.823 201 S HN 0.533 nan 8.310 nan 0.000 0.469 202 E N 0.220 120.359 120.200 -0.102 0.000 2.047 202 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 202 E C 1.695 178.297 176.600 0.002 0.000 0.987 202 E CA 1.017 57.389 56.400 -0.047 0.000 0.799 202 E CB -0.157 29.527 29.700 -0.027 0.000 0.752 202 E HN 0.698 nan 8.360 nan 0.000 0.449 203 Y N 0.386 120.483 120.300 -0.338 0.000 2.163 203 Y HA -0.203 4.346 4.550 -0.002 0.000 0.288 203 Y C 2.624 178.370 175.900 -0.257 0.000 1.136 203 Y CA 0.174 57.977 58.100 -0.495 0.000 1.147 203 Y CB -0.012 37.753 38.460 -1.159 0.000 0.987 203 Y HN 0.132 nan 8.280 nan 0.000 0.509 204 L N -0.327 120.790 121.223 -0.177 0.000 2.017 204 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 204 L C 2.559 179.480 176.870 0.085 0.000 1.073 204 L CA 1.667 56.488 54.840 -0.030 0.000 0.745 204 L CB -0.992 40.859 42.059 -0.346 0.000 0.894 204 L HN 0.322 nan 8.230 nan 0.000 0.432 205 G N -1.061 107.733 108.800 -0.011 0.000 2.479 205 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.220 205 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.220 205 G C 1.627 176.535 174.900 0.013 0.000 1.115 205 G CA 0.737 45.842 45.100 0.008 0.000 0.757 205 G HN 0.541 nan 8.290 nan 0.000 0.560 206 A N 0.301 123.123 122.820 0.003 0.000 2.015 206 A HA 0.207 4.526 4.320 -0.002 0.000 0.219 206 A C 1.652 179.101 177.584 -0.223 0.000 1.163 206 A CA 0.645 52.599 52.037 -0.138 0.000 0.646 206 A CB -0.368 18.481 19.000 -0.252 0.000 0.806 206 A HN 0.308 nan 8.150 nan 0.000 0.448 207 F N 0.129 120.037 119.950 -0.070 0.000 2.693 207 F HA 0.130 4.656 4.527 -0.002 0.000 0.303 207 F C 1.900 177.665 175.800 -0.059 0.000 1.143 207 F CA 0.395 58.354 58.000 -0.068 0.000 1.389 207 F CB 0.002 38.964 39.000 -0.062 0.000 1.060 207 F HN 0.322 nan 8.300 nan 0.000 0.535 208 R N -0.545 119.995 120.500 0.067 0.000 2.280 208 R HA -0.035 4.304 4.340 -0.002 0.000 0.207 208 R C 0.774 177.079 176.300 0.008 0.000 1.043 208 R CA 1.380 57.502 56.100 0.037 0.000 1.006 208 R CB -0.771 29.537 30.300 0.013 0.000 0.885 208 R HN 0.105 nan 8.270 nan 0.000 0.467 209 D N 0.300 120.692 120.400 -0.014 0.000 2.349 209 D HA -0.000 4.638 4.640 -0.002 0.000 0.215 209 D C 1.266 177.552 176.300 -0.023 0.000 1.016 209 D CA 1.128 55.111 54.000 -0.028 0.000 0.870 209 D CB 0.935 41.704 40.800 -0.052 0.000 0.917 209 D HN 0.358 nan 8.370 nan 0.000 0.524 210 V N -3.078 116.836 119.914 0.001 0.000 3.480 210 V HA 0.341 4.460 4.120 -0.002 0.000 0.263 210 V C 0.355 176.459 176.094 0.015 0.000 1.442 210 V CA -0.181 62.120 62.300 0.002 0.000 1.053 210 V CB 0.694 32.520 31.823 0.005 0.000 0.846 210 V HN -0.136 nan 8.190 nan 0.000 0.440 211 L N 1.931 123.180 121.223 0.042 0.000 2.422 211 L HA 0.802 5.141 4.340 -0.002 0.000 0.264 211 L C -0.371 176.515 176.870 0.026 0.000 0.984 211 L CA -0.232 54.621 54.840 0.023 0.000 0.819 211 L CB 2.458 44.525 42.059 0.013 0.000 1.330 211 L HN 0.359 nan 8.230 nan 0.000 0.410 212 S N 2.442 118.149 115.700 0.011 0.000 2.568 212 S HA 0.666 5.135 4.470 -0.002 0.000 0.302 212 S C -0.604 174.023 174.600 0.044 0.000 1.082 212 S CA -0.839 57.373 58.200 0.021 0.000 1.009 212 S CB 2.015 65.217 63.200 0.003 0.000 1.069 212 S HN 0.665 nan 8.310 nan 0.000 0.500 213 M N 2.879 122.514 119.600 0.057 0.000 2.120 213 M HA 0.267 4.746 4.480 -0.002 0.000 0.354 213 M C -0.787 175.563 176.300 0.083 0.000 1.287 213 M CA -0.242 55.109 55.300 0.086 0.000 1.103 213 M CB 0.369 33.017 32.600 0.080 0.000 1.623 213 M HN 0.797 nan 8.290 nan 0.000 0.471 214 D N 5.560 126.040 120.400 0.133 0.000 2.352 214 D HA 0.087 4.725 4.640 -0.002 0.000 0.245 214 D C 0.675 177.032 176.300 0.095 0.000 1.224 214 D CA -0.076 54.008 54.000 0.141 0.000 0.879 214 D CB 0.761 41.751 40.800 0.317 0.000 1.057 214 D HN 0.651 nan 8.370 nan 0.000 0.491 215 M N 3.662 123.278 119.600 0.027 0.000 2.562 215 M HA -0.054 4.425 4.480 -0.002 0.000 0.257 215 M C 1.596 177.864 176.300 -0.053 0.000 1.099 215 M CA 0.192 55.493 55.300 0.002 0.000 1.099 215 M CB -0.549 32.048 32.600 -0.004 0.000 1.427 215 M HN 0.399 nan 8.290 nan 0.000 0.489 216 L N -0.596 120.536 121.223 -0.152 0.000 2.093 216 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 216 L C 1.676 178.353 176.870 -0.321 0.000 1.085 216 L CA 2.004 56.651 54.840 -0.323 0.000 0.755 216 L CB -0.491 41.216 42.059 -0.588 0.000 0.904 216 L HN 0.253 nan 8.230 nan 0.000 0.435 217 Y N -2.449 117.874 120.300 0.038 0.000 2.535 217 Y HA 0.283 4.832 4.550 -0.002 0.000 0.266 217 Y C 2.319 178.213 175.900 -0.008 0.000 1.088 217 Y CA 0.184 58.282 58.100 -0.003 0.000 1.285 217 Y CB -0.329 38.113 38.460 -0.030 0.000 1.166 217 Y HN 0.122 nan 8.280 nan 0.000 0.525 218 A N 0.822 123.733 122.820 0.152 0.000 1.978 218 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 218 A C 1.434 179.054 177.584 0.060 0.000 1.170 218 A CA 1.804 53.903 52.037 0.104 0.000 0.636 218 A CB -0.434 18.623 19.000 0.096 0.000 0.810 218 A HN 0.383 nan 8.150 nan 0.000 0.448 219 N N -0.602 118.125 118.700 0.044 0.000 2.235 219 N HA 0.286 5.024 4.740 -0.002 0.000 0.209 219 N C 0.978 176.501 175.510 0.021 0.000 1.122 219 N CA 0.773 53.837 53.050 0.024 0.000 0.845 219 N CB 0.447 38.942 38.487 0.013 0.000 1.004 219 N HN 0.453 nan 8.380 nan 0.000 0.499 220 A N 0.138 122.979 122.820 0.034 0.000 2.195 220 A HA 0.177 4.495 4.320 -0.002 0.000 0.210 220 A C 0.883 178.470 177.584 0.004 0.000 1.165 220 A CA 0.214 52.269 52.037 0.030 0.000 0.806 220 A CB 0.190 19.234 19.000 0.074 0.000 0.847 220 A HN 0.220 nan 8.150 nan 0.000 0.482 221 S N -1.623 114.072 115.700 -0.009 0.000 2.537 221 S HA 0.390 4.858 4.470 -0.002 0.000 0.270 221 S C 0.684 175.274 174.600 -0.016 0.000 1.142 221 S CA 0.364 58.550 58.200 -0.024 0.000 0.870 221 S CB 1.164 64.333 63.200 -0.051 0.000 1.112 221 S HN 0.782 nan 8.310 nan 0.000 0.466 222 S N 1.689 117.382 115.700 -0.013 0.000 2.419 222 S HA -0.192 4.277 4.470 -0.002 0.000 0.233 222 S C 1.443 176.047 174.600 0.007 0.000 1.016 222 S CA 1.309 59.507 58.200 -0.004 0.000 0.974 222 S CB -0.717 62.484 63.200 0.003 0.000 0.786 222 S HN 0.785 nan 8.310 nan 0.000 0.492 223 Q N 0.323 120.126 119.800 0.004 0.000 2.187 223 Q HA 0.252 4.590 4.340 -0.002 0.000 0.199 223 Q C 1.868 177.884 176.000 0.027 0.000 0.957 223 Q CA 1.039 56.855 55.803 0.022 0.000 0.857 223 Q CB -0.171 28.578 28.738 0.019 0.000 0.929 223 Q HN 0.563 nan 8.270 nan 0.000 0.453 224 L N 0.459 121.684 121.223 0.002 0.000 2.607 224 L HA 0.104 4.442 4.340 -0.002 0.000 0.228 224 L C 0.291 177.177 176.870 0.026 0.000 1.123 224 L CA -0.478 54.365 54.840 0.005 0.000 0.890 224 L CB 0.082 42.101 42.059 -0.067 0.000 1.103 224 L HN 0.101 nan 8.230 nan 0.000 0.468 225 D N 2.326 122.736 120.400 0.017 0.000 2.982 225 D HA -0.168 4.470 4.640 -0.002 0.000 0.222 225 D C 0.710 177.030 176.300 0.033 0.000 1.124 225 D CA 0.759 54.768 54.000 0.015 0.000 0.810 225 D CB 0.309 41.104 40.800 -0.009 0.000 1.152 225 D HN 0.143 nan 8.370 nan 0.000 0.538 226 R N 1.655 122.183 120.500 0.047 0.000 3.741 226 R HA -0.209 4.130 4.340 -0.002 0.000 0.292 226 R C 1.025 177.398 176.300 0.123 0.000 1.176 226 R CA 0.926 57.068 56.100 0.070 0.000 0.794 226 R CB -1.817 28.506 30.300 0.039 0.000 1.213 226 R HN 0.507 nan 8.270 nan 0.000 0.494 227 G N -0.696 108.182 108.800 0.129 0.000 3.528 227 G HA2 0.311 4.270 3.960 -0.002 0.000 0.266 227 G HA3 0.311 4.270 3.960 -0.002 0.000 0.266 227 G C -0.063 174.953 174.900 0.193 0.000 1.004 227 G CA -0.092 45.112 45.100 0.173 0.000 0.853 227 G HN 0.067 nan 8.290 nan 0.000 0.501 228 V N 2.873 122.898 119.914 0.185 0.000 2.334 228 V HA 0.469 4.588 4.120 -0.002 0.000 0.267 228 V C -0.112 176.147 176.094 0.275 0.000 1.040 228 V CA -0.334 62.111 62.300 0.240 0.000 0.866 228 V CB 0.681 32.644 31.823 0.233 0.000 1.019 228 V HN 0.157 nan 8.190 nan 0.000 0.468 229 L N 6.203 127.603 121.223 0.296 0.000 2.330 229 L HA 0.835 5.173 4.340 -0.002 0.000 0.271 229 L C 0.062 177.009 176.870 0.128 0.000 1.013 229 L CA -0.903 54.057 54.840 0.199 0.000 0.816 229 L CB 1.986 44.146 42.059 0.167 0.000 1.287 229 L HN 0.699 nan 8.230 nan 0.000 0.435 230 R N 0.140 120.610 120.500 -0.050 0.000 2.817 230 R HA 0.583 4.922 4.340 -0.002 0.000 0.268 230 R C -0.946 175.277 176.300 -0.128 0.000 1.027 230 R CA -1.147 54.809 56.100 -0.240 0.000 0.928 230 R CB 1.366 31.225 30.300 -0.735 0.000 1.228 230 R HN 0.298 nan 8.270 nan 0.000 0.469 231 R N 1.535 121.961 120.500 -0.124 0.000 2.296 231 R HA 0.228 4.567 4.340 -0.002 0.000 0.323 231 R C -0.525 175.733 176.300 -0.070 0.000 1.067 231 R CA -0.297 55.762 56.100 -0.068 0.000 0.946 231 R CB 0.852 31.126 30.300 -0.043 0.000 0.991 231 R HN 0.489 nan 8.270 nan 0.000 0.448 232 V N 3.124 123.008 119.914 -0.049 0.000 3.003 232 V HA 0.187 4.306 4.120 -0.002 0.000 0.305 232 V C 0.844 176.915 176.094 -0.037 0.000 1.078 232 V CA -0.724 61.551 62.300 -0.041 0.000 1.083 232 V CB 1.255 33.061 31.823 -0.028 0.000 1.039 232 V HN 0.873 nan 8.190 nan 0.000 0.481 233 A N 2.704 125.504 122.820 -0.033 0.000 2.587 233 A HA 0.470 4.789 4.320 -0.002 0.000 0.235 233 A C 0.590 178.153 177.584 -0.035 0.000 1.044 233 A CA 0.668 52.686 52.037 -0.032 0.000 0.754 233 A CB -0.312 18.672 19.000 -0.027 0.000 0.968 233 A HN 1.379 nan 8.150 nan 0.000 0.509 234 A N 0.000 122.797 122.820 -0.039 0.000 2.254 234 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 234 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 234 A CB 0.000 18.968 19.000 -0.052 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486