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 2vlk_1_E DATA FIRST_RESID 5 DATA SEQUENCE GITQSPKYLF RKEGQNVTLS cEQNLNHDAM YWYRQDPGQG LRLIYYSQIV DATA SEQUENCE NDFQKGDIAE GYSVSREKKE SFPLTVTSAQ KNPTAFYLcA SSSRSSYEQY DATA SEQUENCE FGPGTRLTVT EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVSTDP QPLKEQPALN DSRYSLSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRAD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.830 174.900 -0.117 0.000 0.946 5 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 6 I N 2.500 123.022 120.570 -0.080 0.000 2.404 6 I HA 0.641 4.811 4.170 0.000 0.000 0.293 6 I C -0.094 176.002 176.117 -0.034 0.000 0.992 6 I CA -0.824 60.442 61.300 -0.057 0.000 1.149 6 I CB 2.167 40.144 38.000 -0.038 0.000 1.315 6 I HN 0.051 nan 8.210 nan 0.000 0.446 7 T N 1.853 116.387 114.554 -0.033 0.000 2.861 7 T HA 0.643 4.993 4.350 0.000 0.000 0.287 7 T C -0.649 174.043 174.700 -0.014 0.000 1.003 7 T CA -0.924 61.165 62.100 -0.018 0.000 0.977 7 T CB 1.745 70.606 68.868 -0.012 0.000 0.996 7 T HN 0.610 nan 8.240 nan 0.000 0.448 8 Q N 1.083 120.880 119.800 -0.005 0.000 2.387 8 Q HA 0.775 5.115 4.340 0.000 0.000 0.273 8 Q C -0.896 175.115 176.000 0.017 0.000 1.089 8 Q CA -1.040 54.776 55.803 0.021 0.000 0.824 8 Q CB 2.406 31.160 28.738 0.026 0.000 1.367 8 Q HN 0.994 nan 8.270 nan 0.000 0.443 9 S N 0.059 115.778 115.700 0.033 0.000 2.547 9 S HA 0.684 5.154 4.470 0.000 0.000 0.270 9 S C -2.838 171.768 174.600 0.010 0.000 1.150 9 S CA -1.195 57.009 58.200 0.007 0.000 0.850 9 S CB 1.652 64.857 63.200 0.009 0.000 1.118 9 S HN 0.386 nan 8.310 nan 0.000 0.461 10 P HA 0.409 nan 4.420 nan 0.000 0.293 10 P C 0.332 177.562 177.300 -0.117 0.000 1.304 10 P CA -0.642 62.430 63.100 -0.047 0.000 0.767 10 P CB 0.906 32.587 31.700 -0.032 0.000 1.247 11 K N -1.230 119.032 120.400 -0.229 0.000 2.097 11 K HA -0.068 4.252 4.320 0.000 0.000 0.205 11 K C -0.096 176.107 176.600 -0.661 0.000 1.050 11 K CA 1.283 57.294 56.287 -0.459 0.000 0.938 11 K CB -0.081 32.035 32.500 -0.641 0.000 0.718 11 K HN 0.391 nan 8.250 nan 0.000 0.442 12 Y N -0.362 119.733 120.300 -0.341 0.000 2.477 12 Y HA 0.493 5.043 4.550 0.000 0.000 0.347 12 Y C -0.573 175.193 175.900 -0.223 0.000 0.981 12 Y CA -0.905 56.916 58.100 -0.465 0.000 1.033 12 Y CB 1.776 39.751 38.460 -0.810 0.000 1.245 12 Y HN -0.196 nan 8.280 nan 0.000 0.455 13 L N 3.127 124.401 121.223 0.086 0.000 2.434 13 L HA 0.574 4.914 4.340 0.000 0.000 0.260 13 L C -1.754 175.351 176.870 0.392 0.000 0.983 13 L CA -0.850 54.105 54.840 0.191 0.000 0.820 13 L CB 2.904 45.028 42.059 0.108 0.000 1.361 13 L HN 0.616 nan 8.230 nan 0.000 0.410 14 F N 2.953 122.997 119.950 0.157 0.000 2.574 14 F HA 0.671 5.198 4.527 0.000 0.000 0.313 14 F C -1.060 174.802 175.800 0.104 0.000 1.130 14 F CA -0.410 57.680 58.000 0.149 0.000 0.936 14 F CB 1.340 40.410 39.000 0.117 0.000 1.219 14 F HN 0.263 nan 8.300 nan 0.000 0.445 15 R N 4.106 124.273 120.500 -0.554 0.000 2.740 15 R HA 0.300 4.640 4.340 0.000 0.000 0.273 15 R C -1.132 174.864 176.300 -0.507 0.000 0.998 15 R CA -1.150 54.719 56.100 -0.384 0.000 0.900 15 R CB 2.413 32.620 30.300 -0.155 0.000 1.223 15 R HN 0.735 nan 8.270 nan 0.000 0.466 16 K N 2.115 122.355 120.400 -0.266 0.000 2.382 16 K HA -0.006 4.314 4.320 0.000 0.000 0.275 16 K C -0.272 176.268 176.600 -0.100 0.000 1.009 16 K CA 0.008 56.208 56.287 -0.144 0.000 0.970 16 K CB 0.665 33.145 32.500 -0.034 0.000 0.934 16 K HN 0.623 nan 8.250 nan 0.000 0.479 17 E N 2.519 122.681 120.200 -0.064 0.000 2.529 17 E HA 0.058 4.408 4.350 0.000 0.000 0.259 17 E C 0.638 177.217 176.600 -0.035 0.000 0.966 17 E CA 0.743 57.120 56.400 -0.040 0.000 0.937 17 E CB 0.176 29.868 29.700 -0.014 0.000 0.923 17 E HN 0.793 nan 8.360 nan 0.000 0.468 18 G N 2.761 111.536 108.800 -0.041 0.000 2.141 18 G HA2 -0.361 3.599 3.960 0.000 0.000 0.242 18 G HA3 -0.361 3.599 3.960 0.000 0.000 0.242 18 G C 0.513 175.387 174.900 -0.043 0.000 0.982 18 G CA 0.306 45.383 45.100 -0.040 0.000 0.662 18 G HN 0.586 nan 8.290 nan 0.000 0.527 19 Q N 0.091 119.861 119.800 -0.050 0.000 2.201 19 Q HA 0.194 4.534 4.340 0.000 0.000 0.217 19 Q C 0.418 176.386 176.000 -0.054 0.000 0.860 19 Q CA -0.307 55.468 55.803 -0.046 0.000 0.984 19 Q CB -0.106 28.606 28.738 -0.044 0.000 1.095 19 Q HN 0.549 nan 8.270 nan 0.000 0.477 20 N N -0.098 118.562 118.700 -0.067 0.000 3.773 20 N HA -0.239 4.501 4.740 0.000 0.000 0.318 20 N C -1.329 174.129 175.510 -0.085 0.000 1.857 20 N CA 0.622 53.623 53.050 -0.082 0.000 3.102 20 N CB 0.103 38.544 38.487 -0.077 0.000 0.356 20 N HN 0.136 nan 8.380 nan 0.000 0.913 21 V N 1.967 121.814 119.914 -0.112 0.000 2.932 21 V HA 0.624 4.744 4.120 0.000 0.000 0.307 21 V C -0.623 175.370 176.094 -0.169 0.000 1.147 21 V CA -0.456 61.773 62.300 -0.117 0.000 0.951 21 V CB 2.583 34.345 31.823 -0.102 0.000 1.031 21 V HN 0.693 nan 8.190 nan 0.000 0.426 22 T N 7.154 121.613 114.554 -0.158 0.000 2.779 22 T HA 0.615 4.965 4.350 0.000 0.000 0.280 22 T C -0.580 174.005 174.700 -0.192 0.000 0.987 22 T CA -0.300 61.682 62.100 -0.197 0.000 0.966 22 T CB 0.895 69.676 68.868 -0.144 0.000 0.933 22 T HN 0.508 nan 8.240 nan 0.000 0.442 23 L N 2.894 123.945 121.223 -0.286 0.000 2.322 23 L HA 0.668 5.008 4.340 0.000 0.000 0.279 23 L C 0.739 177.609 176.870 0.000 0.000 1.036 23 L CA -0.951 53.777 54.840 -0.187 0.000 0.807 23 L CB 1.545 43.396 42.059 -0.346 0.000 1.226 23 L HN 0.658 nan 8.230 nan 0.000 0.433 24 S N 1.439 117.205 115.700 0.110 0.000 2.608 24 S HA 0.616 5.086 4.470 0.000 0.000 0.291 24 S C -0.673 174.075 174.600 0.248 0.000 1.146 24 S CA -0.630 57.666 58.200 0.160 0.000 1.043 24 S CB 1.913 65.157 63.200 0.073 0.000 1.037 24 S HN 0.782 nan 8.310 nan 0.000 0.520 25 c N 3.306 122.027 118.600 0.201 0.000 2.705 25 c HA 0.609 5.179 4.570 0.000 0.000 0.369 25 c C -1.371 172.750 174.090 0.051 0.000 1.069 25 c CA -0.292 56.077 56.329 0.068 0.000 1.260 25 c CB 0.202 42.643 42.510 -0.116 0.000 1.764 25 c HN 0.994 nan 8.230 nan 0.000 0.469 26 E N 3.719 123.928 120.200 0.015 0.000 2.227 26 E HA 0.622 4.972 4.350 0.000 0.000 0.268 26 E C -1.162 175.422 176.600 -0.026 0.000 0.907 26 E CA -0.371 56.033 56.400 0.006 0.000 0.786 26 E CB 2.267 31.970 29.700 0.005 0.000 1.191 26 E HN 0.767 nan 8.360 nan 0.000 0.411 27 Q N 0.178 119.956 119.800 -0.037 0.000 2.289 27 Q HA 0.335 4.675 4.340 0.000 0.000 0.270 27 Q C -0.666 175.283 176.000 -0.085 0.000 1.038 27 Q CA -0.906 54.850 55.803 -0.078 0.000 0.812 27 Q CB 0.863 29.539 28.738 -0.104 0.000 1.300 27 Q HN 0.368 nan 8.270 nan 0.000 0.427 28 N N 3.219 121.859 118.700 -0.101 0.000 2.558 28 N HA 0.144 4.884 4.740 0.000 0.000 0.281 28 N C -0.414 175.006 175.510 -0.150 0.000 1.219 28 N CA -0.218 52.774 53.050 -0.098 0.000 0.942 28 N CB 0.124 38.570 38.487 -0.069 0.000 1.241 28 N HN 0.779 nan 8.380 nan 0.000 0.511 29 L N -1.033 120.044 121.223 -0.244 0.000 2.585 29 L HA 0.211 4.551 4.340 0.000 0.000 0.226 29 L C 0.102 176.823 176.870 -0.248 0.000 1.113 29 L CA -0.126 54.478 54.840 -0.393 0.000 0.876 29 L CB -0.334 41.198 42.059 -0.878 0.000 1.072 29 L HN 0.155 nan 8.230 nan 0.000 0.468 30 N N 0.038 118.671 118.700 -0.112 0.000 2.815 30 N HA -0.212 4.528 4.740 0.000 0.000 0.249 30 N C -0.171 175.431 175.510 0.153 0.000 1.114 30 N CA 0.503 53.562 53.050 0.015 0.000 0.717 30 N CB -1.546 36.958 38.487 0.027 0.000 1.074 30 N HN 0.467 nan 8.380 nan 0.000 0.555 31 H N -0.434 118.628 119.070 -0.013 0.000 2.527 31 H HA 0.120 4.676 4.556 0.000 0.000 0.321 31 H C 0.499 175.821 175.328 -0.009 0.000 1.087 31 H CA -0.952 55.101 56.048 0.007 0.000 1.337 31 H CB 1.005 30.779 29.762 0.021 0.000 1.440 31 H HN 0.156 nan 8.280 nan 0.000 0.490 32 D N 2.170 122.623 120.400 0.089 0.000 2.178 32 D HA -0.030 4.610 4.640 0.000 0.000 0.202 32 D C 0.594 176.878 176.300 -0.026 0.000 0.974 32 D CA 0.738 54.750 54.000 0.020 0.000 0.841 32 D CB 0.340 41.144 40.800 0.006 0.000 0.953 32 D HN 0.521 nan 8.370 nan 0.000 0.478 33 A N 0.213 123.033 122.820 0.001 0.000 2.337 33 A HA 0.705 5.025 4.320 0.000 0.000 0.329 33 A C -0.320 177.178 177.584 -0.143 0.000 1.146 33 A CA -0.418 51.568 52.037 -0.084 0.000 0.800 33 A CB 1.503 20.546 19.000 0.071 0.000 1.220 33 A HN -0.011 nan 8.150 nan 0.000 0.472 34 M N 1.037 120.313 119.600 -0.540 0.000 2.550 34 M HA 0.554 5.034 4.480 0.000 0.000 0.292 34 M C -1.881 173.984 176.300 -0.724 0.000 1.221 34 M CA -0.235 54.782 55.300 -0.472 0.000 0.873 34 M CB 2.450 34.770 32.600 -0.466 0.000 1.727 34 M HN 0.731 nan 8.290 nan 0.000 0.459 35 Y N -0.593 119.715 120.300 0.013 0.000 2.534 35 Y HA 0.507 5.057 4.550 0.000 0.000 0.345 35 Y C -1.463 174.387 175.900 -0.083 0.000 1.031 35 Y CA -0.750 57.376 58.100 0.043 0.000 1.022 35 Y CB 1.663 40.036 38.460 -0.145 0.000 1.292 35 Y HN 0.649 nan 8.280 nan 0.000 0.459 36 W N 2.110 123.471 121.300 0.101 0.000 2.736 36 W HA 0.692 5.352 4.660 0.000 0.000 0.335 36 W C -1.478 174.931 176.519 -0.183 0.000 1.059 36 W CA -0.651 56.703 57.345 0.016 0.000 1.226 36 W CB 1.564 30.995 29.460 -0.049 0.000 1.416 36 W HN 0.376 nan 8.180 nan 0.000 0.505 37 Y N 1.292 121.846 120.300 0.422 0.000 2.581 37 Y HA 0.580 5.130 4.550 0.000 0.000 0.345 37 Y C -0.016 175.989 175.900 0.175 0.000 1.036 37 Y CA -1.646 56.602 58.100 0.247 0.000 1.042 37 Y CB 2.044 40.632 38.460 0.213 0.000 1.289 37 Y HN 0.359 nan 8.280 nan 0.000 0.471 38 R N 1.085 121.698 120.500 0.187 0.000 2.803 38 R HA 0.756 5.096 4.340 0.000 0.000 0.276 38 R C -1.571 174.728 176.300 -0.001 0.000 0.978 38 R CA -1.033 55.012 56.100 -0.093 0.000 0.939 38 R CB 2.515 32.640 30.300 -0.293 0.000 1.179 38 R HN 0.740 nan 8.270 nan 0.000 0.472 39 Q N 1.212 120.996 119.800 -0.027 0.000 2.359 39 Q HA 0.321 4.661 4.340 0.000 0.000 0.274 39 Q C -1.574 174.466 176.000 0.066 0.000 1.074 39 Q CA -0.738 55.101 55.803 0.060 0.000 0.810 39 Q CB 2.578 31.396 28.738 0.133 0.000 1.342 39 Q HN 0.727 nan 8.270 nan 0.000 0.427 40 D N 2.021 122.456 120.400 0.059 0.000 2.533 40 D HA 0.394 5.034 4.640 0.000 0.000 0.247 40 D C -2.497 173.834 176.300 0.052 0.000 1.056 40 D CA -1.480 52.555 54.000 0.060 0.000 1.054 40 D CB 1.726 42.559 40.800 0.055 0.000 1.400 40 D HN 0.368 nan 8.370 nan 0.000 0.533 41 P HA -0.091 nan 4.420 nan 0.000 0.247 41 P C 0.621 177.939 177.300 0.030 0.000 1.103 41 P CA 1.027 64.153 63.100 0.045 0.000 0.797 41 P CB -0.576 31.158 31.700 0.056 0.000 0.710 42 G N 2.169 110.979 108.800 0.017 0.000 2.361 42 G HA2 -0.310 3.650 3.960 0.000 0.000 0.294 42 G HA3 -0.310 3.650 3.960 0.000 0.000 0.294 42 G C 0.213 175.117 174.900 0.006 0.000 1.004 42 G CA 0.405 45.508 45.100 0.007 0.000 0.870 42 G HN 0.558 nan 8.290 nan 0.000 0.510 43 Q N -1.560 118.248 119.800 0.013 0.000 3.106 43 Q HA 0.710 5.050 4.340 0.000 0.000 0.247 43 Q C 0.933 176.936 176.000 0.005 0.000 1.033 43 Q CA -0.378 55.432 55.803 0.013 0.000 0.888 43 Q CB 1.255 30.009 28.738 0.026 0.000 1.586 43 Q HN 0.408 nan 8.270 nan 0.000 0.482 44 G N -0.467 108.337 108.800 0.008 0.000 3.016 44 G HA2 0.618 4.578 3.960 0.000 0.000 0.270 44 G HA3 0.618 4.578 3.960 0.000 0.000 0.270 44 G C -1.309 173.597 174.900 0.011 0.000 1.352 44 G CA -0.776 44.319 45.100 -0.008 0.000 1.060 44 G HN 0.359 nan 8.290 nan 0.000 0.538 45 L N 0.141 121.362 121.223 -0.003 0.000 2.334 45 L HA 0.563 4.903 4.340 0.000 0.000 0.277 45 L C 0.342 177.301 176.870 0.147 0.000 1.075 45 L CA -0.474 54.394 54.840 0.045 0.000 0.804 45 L CB 1.408 43.403 42.059 -0.106 0.000 1.174 45 L HN 0.302 nan 8.230 nan 0.000 0.438 46 R N 2.514 123.148 120.500 0.223 0.000 2.513 46 R HA 0.442 4.782 4.340 0.000 0.000 0.301 46 R C -1.164 175.292 176.300 0.260 0.000 0.968 46 R CA -1.061 55.162 56.100 0.205 0.000 0.872 46 R CB 2.265 32.638 30.300 0.121 0.000 1.177 46 R HN 0.350 nan 8.270 nan 0.000 0.444 47 L N 4.355 125.692 121.223 0.190 0.000 2.361 47 L HA 0.184 4.524 4.340 0.000 0.000 0.278 47 L C 0.475 177.345 176.870 0.000 0.000 1.113 47 L CA 0.642 55.468 54.840 -0.023 0.000 0.849 47 L CB 0.428 42.448 42.059 -0.064 0.000 1.155 47 L HN 0.733 nan 8.230 nan 0.000 0.452 48 I N 4.344 124.902 120.570 -0.021 0.000 2.368 48 I HA 0.054 4.224 4.170 0.000 0.000 0.238 48 I C -0.325 175.791 176.117 -0.002 0.000 1.076 48 I CA 0.436 61.712 61.300 -0.040 0.000 1.397 48 I CB 0.087 37.983 38.000 -0.173 0.000 1.141 48 I HN 0.471 nan 8.210 nan 0.000 0.430 49 Y N -1.017 119.362 120.300 0.133 0.000 2.571 49 Y HA 0.468 5.018 4.550 0.000 0.000 0.341 49 Y C -0.896 175.281 175.900 0.463 0.000 1.076 49 Y CA -1.287 56.962 58.100 0.249 0.000 1.029 49 Y CB 1.894 40.419 38.460 0.109 0.000 1.308 49 Y HN 0.095 nan 8.280 nan 0.000 0.461 50 Y N -1.162 119.396 120.300 0.430 0.000 2.744 50 Y HA 0.784 5.334 4.550 0.000 0.000 0.330 50 Y C -1.222 174.693 175.900 0.025 0.000 1.263 50 Y CA -1.271 56.901 58.100 0.119 0.000 1.065 50 Y CB 1.867 40.184 38.460 -0.238 0.000 1.306 50 Y HN 0.431 nan 8.280 nan 0.000 0.459 51 S N 0.235 115.730 115.700 -0.341 0.000 2.652 51 S HA 0.236 4.706 4.470 0.000 0.000 0.273 51 S C -0.692 173.709 174.600 -0.331 0.000 1.172 51 S CA -0.620 57.361 58.200 -0.366 0.000 1.009 51 S CB 1.487 64.283 63.200 -0.673 0.000 1.094 51 S HN 0.846 nan 8.310 nan 0.000 0.471 52 Q N 2.618 122.317 119.800 -0.168 0.000 2.389 52 Q HA 0.318 4.659 4.340 0.000 0.000 0.204 52 Q C 0.151 176.103 176.000 -0.080 0.000 0.944 52 Q CA 0.675 56.438 55.803 -0.068 0.000 0.908 52 Q CB 0.297 29.042 28.738 0.012 0.000 1.002 52 Q HN 0.725 nan 8.270 nan 0.000 0.493 53 I N -1.994 118.510 120.570 -0.110 0.000 2.842 53 I HA 0.124 4.294 4.170 0.000 0.000 0.296 53 I C -1.258 174.811 176.117 -0.079 0.000 1.538 53 I CA -0.827 60.427 61.300 -0.077 0.000 0.994 53 I CB 1.805 39.776 38.000 -0.048 0.000 1.372 53 I HN -0.289 nan 8.210 nan 0.000 0.478 54 V N 7.521 127.402 119.914 -0.055 0.000 2.788 54 V HA 0.172 4.292 4.120 0.000 0.000 0.307 54 V C 0.663 176.751 176.094 -0.010 0.000 1.069 54 V CA 0.966 63.248 62.300 -0.031 0.000 1.173 54 V CB 0.135 31.948 31.823 -0.017 0.000 0.925 54 V HN 1.021 nan 8.190 nan 0.000 0.492 55 N N 3.129 121.845 118.700 0.026 0.000 2.753 55 N HA -0.189 4.551 4.740 0.000 0.000 0.251 55 N C -0.373 175.138 175.510 0.002 0.000 1.097 55 N CA 1.466 54.539 53.050 0.038 0.000 0.786 55 N CB -0.924 37.569 38.487 0.010 0.000 1.137 55 N HN 0.941 nan 8.380 nan 0.000 0.566 56 D N -0.833 119.570 120.400 0.005 0.000 2.934 56 D HA 0.645 5.285 4.640 0.000 0.000 0.230 56 D C -1.018 175.293 176.300 0.018 0.000 1.204 56 D CA -0.674 53.273 54.000 -0.088 0.000 0.873 56 D CB 1.236 41.971 40.800 -0.108 0.000 1.645 56 D HN 0.087 nan 8.370 nan 0.000 0.502 57 F N 0.743 120.661 119.950 -0.054 0.000 2.645 57 F HA 0.644 5.171 4.527 0.000 0.000 0.310 57 F C -1.593 174.187 175.800 -0.034 0.000 1.102 57 F CA -0.903 57.077 58.000 -0.034 0.000 0.952 57 F CB 1.300 40.367 39.000 0.111 0.000 1.326 57 F HN 0.340 nan 8.300 nan 0.000 0.456 58 Q N 0.897 120.789 119.800 0.154 0.000 2.482 58 Q HA 0.483 4.823 4.340 0.000 0.000 0.286 58 Q C -1.969 174.006 176.000 -0.043 0.000 1.007 58 Q CA -1.355 54.442 55.803 -0.011 0.000 0.801 58 Q CB 2.733 31.297 28.738 -0.290 0.000 1.455 58 Q HN 0.770 nan 8.270 nan 0.000 0.398 59 K N 0.399 120.721 120.400 -0.130 0.000 2.295 59 K HA 0.448 4.768 4.320 0.000 0.000 0.270 59 K C 0.267 176.808 176.600 -0.098 0.000 1.011 59 K CA 0.328 56.368 56.287 -0.411 0.000 0.953 59 K CB 0.819 33.151 32.500 -0.279 0.000 0.956 59 K HN 0.706 nan 8.250 nan 0.000 0.477 60 G N 1.030 109.762 108.800 -0.113 0.000 2.736 60 G HA2 0.027 3.987 3.960 0.000 0.000 0.229 60 G HA3 0.027 3.987 3.960 0.000 0.000 0.229 60 G C -0.182 174.729 174.900 0.018 0.000 1.380 60 G CA -0.380 44.772 45.100 0.087 0.000 1.040 60 G HN 0.622 nan 8.290 nan 0.000 0.568 61 D N -0.980 119.446 120.400 0.043 0.000 2.224 61 D HA -0.030 4.610 4.640 0.000 0.000 0.205 61 D C 0.955 177.282 176.300 0.045 0.000 0.965 61 D CA 0.596 54.623 54.000 0.045 0.000 0.852 61 D CB 0.343 41.178 40.800 0.058 0.000 0.947 61 D HN 0.107 nan 8.370 nan 0.000 0.494 62 I N -0.277 120.323 120.570 0.050 0.000 2.998 62 I HA 0.409 4.579 4.170 0.000 0.000 0.338 62 I C 0.920 177.130 176.117 0.155 0.000 1.413 62 I CA -0.566 60.795 61.300 0.101 0.000 0.880 62 I CB -0.031 38.047 38.000 0.131 0.000 2.051 62 I HN -0.088 nan 8.210 nan 0.000 0.561 63 A N 1.132 123.994 122.820 0.070 0.000 2.014 63 A HA 0.083 4.403 4.320 0.000 0.000 0.218 63 A C 0.964 178.716 177.584 0.280 0.000 1.163 63 A CA 0.660 52.735 52.037 0.063 0.000 0.652 63 A CB -0.342 18.500 19.000 -0.263 0.000 0.808 63 A HN 0.465 nan 8.150 nan 0.000 0.449 64 E N -0.517 119.792 120.200 0.182 0.000 2.376 64 E HA 0.362 4.712 4.350 0.000 0.000 0.266 64 E C 0.975 177.596 176.600 0.036 0.000 1.009 64 E CA 0.684 57.153 56.400 0.115 0.000 0.902 64 E CB 0.179 29.919 29.700 0.067 0.000 0.972 64 E HN 0.713 nan 8.360 nan 0.000 0.439 65 G N 2.331 111.107 108.800 -0.039 0.000 2.176 65 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 65 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 65 G C -0.283 174.375 174.900 -0.404 0.000 0.979 65 G CA 0.126 45.090 45.100 -0.228 0.000 0.641 65 G HN 0.443 nan 8.290 nan 0.000 0.530 66 Y N 0.825 121.153 120.300 0.046 0.000 2.549 66 Y HA 0.665 5.215 4.550 0.000 0.000 0.339 66 Y C 0.678 176.549 175.900 -0.049 0.000 1.053 66 Y CA -0.167 57.929 58.100 -0.007 0.000 1.105 66 Y CB 2.409 40.914 38.460 0.075 0.000 1.258 66 Y HN 0.477 nan 8.280 nan 0.000 0.478 67 S N 0.556 116.197 115.700 -0.099 0.000 2.588 67 S HA 0.891 5.361 4.470 0.000 0.000 0.275 67 S C -1.181 173.030 174.600 -0.647 0.000 1.130 67 S CA -0.821 57.140 58.200 -0.398 0.000 0.855 67 S CB 1.486 64.522 63.200 -0.273 0.000 1.116 67 S HN 0.818 nan 8.310 nan 0.000 0.472 68 V N -1.446 117.884 119.914 -0.973 0.000 3.130 68 V HA 1.019 5.139 4.120 0.000 0.000 0.310 68 V C -0.408 175.180 176.094 -0.843 0.000 1.158 68 V CA -0.441 61.298 62.300 -0.936 0.000 1.029 68 V CB 1.246 32.393 31.823 -1.127 0.000 1.057 68 V HN 1.556 nan 8.190 nan 0.000 0.436 69 S N 1.283 116.705 115.700 -0.462 0.000 2.569 69 S HA 0.881 5.351 4.470 0.000 0.000 0.280 69 S C -0.770 173.898 174.600 0.113 0.000 1.111 69 S CA -0.824 57.257 58.200 -0.198 0.000 0.887 69 S CB 2.406 65.539 63.200 -0.110 0.000 1.095 69 S HN 1.312 nan 8.310 nan 0.000 0.476 70 R N 0.990 121.603 120.500 0.189 0.000 2.818 70 R HA 0.379 4.719 4.340 0.000 0.000 0.258 70 R C -0.199 176.171 176.300 0.117 0.000 1.797 70 R CA -0.021 56.199 56.100 0.199 0.000 1.532 70 R CB 0.127 30.525 30.300 0.164 0.000 1.413 70 R HN 0.871 nan 8.270 nan 0.000 0.622 71 E N 1.062 121.315 120.200 0.087 0.000 2.389 71 E HA 0.138 4.488 4.350 0.000 0.000 0.199 71 E C -0.234 176.388 176.600 0.037 0.000 0.978 71 E CA 0.308 56.742 56.400 0.057 0.000 0.912 71 E CB 0.618 30.346 29.700 0.047 0.000 0.907 71 E HN 0.116 nan 8.360 nan 0.000 0.494 72 K N 0.915 121.338 120.400 0.039 0.000 2.397 72 K HA 0.229 4.549 4.320 0.000 0.000 0.253 72 K C 0.112 176.723 176.600 0.018 0.000 0.932 72 K CA -0.378 55.924 56.287 0.024 0.000 0.795 72 K CB 2.266 34.781 32.500 0.025 0.000 1.159 72 K HN -0.176 nan 8.250 nan 0.000 0.424 73 K N 1.315 121.717 120.400 0.004 0.000 2.218 73 K HA -0.196 4.124 4.320 0.000 0.000 0.205 73 K C 0.192 176.788 176.600 -0.008 0.000 1.046 73 K CA 1.812 58.093 56.287 -0.009 0.000 0.933 73 K CB 0.360 32.856 32.500 -0.006 0.000 0.728 73 K HN 0.420 nan 8.250 nan 0.000 0.454 74 E N -0.193 120.009 120.200 0.004 0.000 2.479 74 E HA 0.056 4.406 4.350 0.000 0.000 0.193 74 E C -0.273 176.341 176.600 0.023 0.000 1.049 74 E CA -0.157 56.244 56.400 0.002 0.000 0.870 74 E CB 0.995 30.693 29.700 -0.003 0.000 0.944 74 E HN 0.041 nan 8.360 nan 0.000 0.492 75 S N -0.249 115.484 115.700 0.055 0.000 2.541 75 S HA 0.625 5.095 4.470 0.000 0.000 0.271 75 S C -1.999 172.740 174.600 0.231 0.000 1.133 75 S CA -0.731 57.534 58.200 0.108 0.000 0.876 75 S CB 0.692 63.940 63.200 0.080 0.000 1.105 75 S HN 0.044 nan 8.310 nan 0.000 0.470 76 F N 4.688 124.668 119.950 0.051 0.000 3.065 76 F HA 0.470 4.997 4.527 0.000 0.000 0.383 76 F C -2.864 173.112 175.800 0.295 0.000 1.259 76 F CA -1.849 56.215 58.000 0.108 0.000 1.217 76 F CB 1.320 40.354 39.000 0.056 0.000 2.042 76 F HN 0.298 nan 8.300 nan 0.000 0.641 77 P HA 0.269 nan 4.420 nan 0.000 0.276 77 P C -0.912 176.169 177.300 -0.365 0.000 1.230 77 P CA -0.173 62.900 63.100 -0.046 0.000 0.776 77 P CB 1.389 33.044 31.700 -0.075 0.000 0.888 78 L N 3.589 124.457 121.223 -0.591 0.000 2.305 78 L HA 0.442 4.782 4.340 0.000 0.000 0.284 78 L C -0.419 176.086 176.870 -0.610 0.000 1.013 78 L CA 0.100 54.377 54.840 -0.939 0.000 0.819 78 L CB 1.097 42.016 42.059 -1.900 0.000 1.227 78 L HN 0.227 nan 8.230 nan 0.000 0.417 79 T N 4.510 118.803 114.554 -0.436 0.000 2.771 79 T HA 0.430 4.780 4.350 0.000 0.000 0.291 79 T C -0.290 174.283 174.700 -0.212 0.000 0.954 79 T CA -0.318 61.605 62.100 -0.294 0.000 1.045 79 T CB 1.121 69.850 68.868 -0.232 0.000 0.917 79 T HN 0.353 nan 8.240 nan 0.000 0.484 80 V N 4.961 124.748 119.914 -0.211 0.000 2.311 80 V HA 0.364 4.484 4.120 0.000 0.000 0.275 80 V C 0.999 176.981 176.094 -0.186 0.000 1.022 80 V CA -0.812 61.376 62.300 -0.187 0.000 0.830 80 V CB 0.652 32.370 31.823 -0.176 0.000 1.012 80 V HN 1.110 nan 8.190 nan 0.000 0.452 81 T N 1.493 115.922 114.554 -0.208 0.000 2.852 81 T HA 0.237 4.587 4.350 0.000 0.000 0.281 81 T C 0.596 175.203 174.700 -0.155 0.000 0.993 81 T CA -0.568 61.438 62.100 -0.157 0.000 0.933 81 T CB 1.018 69.805 68.868 -0.134 0.000 1.187 81 T HN 0.488 nan 8.240 nan 0.000 0.559 82 S N 1.513 117.147 115.700 -0.110 0.000 3.399 82 S HA 0.380 4.850 4.470 0.000 0.000 0.267 82 S C 1.121 175.656 174.600 -0.109 0.000 1.088 82 S CA -0.383 57.763 58.200 -0.091 0.000 1.306 82 S CB -1.518 61.645 63.200 -0.062 0.000 1.601 82 S HN 0.921 nan 8.310 nan 0.000 0.558 83 A N 2.591 125.315 122.820 -0.161 0.000 3.141 83 A HA 0.217 4.537 4.320 0.000 0.000 0.158 83 A C 0.961 178.466 177.584 -0.131 0.000 1.606 83 A CA 0.228 52.130 52.037 -0.224 0.000 1.052 83 A CB -0.445 18.307 19.000 -0.413 0.000 1.645 83 A HN 0.568 nan 8.150 nan 0.000 0.778 84 Q N -0.644 119.082 119.800 -0.122 0.000 2.318 84 Q HA 0.247 4.587 4.340 0.000 0.000 0.222 84 Q C -0.881 175.098 176.000 -0.035 0.000 1.003 84 Q CA -0.142 55.633 55.803 -0.045 0.000 0.936 84 Q CB 0.519 29.253 28.738 -0.006 0.000 1.204 84 Q HN 0.317 nan 8.270 nan 0.000 0.524 85 K N 3.279 123.676 120.400 -0.005 0.000 2.083 85 K HA 0.077 4.397 4.320 0.000 0.000 0.246 85 K C -0.444 176.176 176.600 0.033 0.000 1.160 85 K CA 0.142 56.435 56.287 0.009 0.000 1.060 85 K CB -0.681 31.829 32.500 0.016 0.000 1.417 85 K HN 0.738 nan 8.250 nan 0.000 0.329 86 N N 0.055 118.778 118.700 0.039 0.000 2.008 86 N HA 0.026 4.766 4.740 0.000 0.000 0.228 86 N C -1.684 173.907 175.510 0.136 0.000 1.375 86 N CA -0.365 52.734 53.050 0.081 0.000 0.856 86 N CB -0.017 38.520 38.487 0.083 0.000 1.096 86 N HN 0.066 nan 8.380 nan 0.000 0.489 87 P HA 0.104 nan 4.420 nan 0.000 0.227 87 P C -0.145 177.328 177.300 0.287 0.000 1.161 87 P CA 0.808 64.033 63.100 0.208 0.000 0.788 87 P CB -0.268 31.492 31.700 0.099 0.000 0.822 88 T N 1.496 116.176 114.554 0.209 0.000 2.761 88 T HA 0.444 4.794 4.350 0.000 0.000 0.287 88 T C 0.288 175.103 174.700 0.191 0.000 0.931 88 T CA 0.544 62.780 62.100 0.227 0.000 1.164 88 T CB -0.196 68.792 68.868 0.200 0.000 0.876 88 T HN 0.230 nan 8.240 nan 0.000 0.534 89 A N 3.678 126.618 122.820 0.199 0.000 2.564 89 A HA 0.679 4.999 4.320 0.000 0.000 0.291 89 A C -1.661 175.956 177.584 0.056 0.000 1.102 89 A CA -0.935 51.098 52.037 -0.007 0.000 0.660 89 A CB 0.907 19.698 19.000 -0.348 0.000 1.283 89 A HN 0.712 nan 8.150 nan 0.000 0.430 90 F N 1.075 120.930 119.950 -0.159 0.000 2.405 90 F HA 0.677 5.204 4.527 0.000 0.000 0.355 90 F C -1.175 174.542 175.800 -0.139 0.000 1.121 90 F CA -0.306 57.667 58.000 -0.046 0.000 1.112 90 F CB 0.613 39.607 39.000 -0.011 0.000 1.126 90 F HN 0.510 nan 8.300 nan 0.000 0.481 91 Y N 6.577 126.791 120.300 -0.144 0.000 2.352 91 Y HA 0.574 5.124 4.550 0.000 0.000 0.339 91 Y C -0.675 175.139 175.900 -0.143 0.000 0.992 91 Y CA -0.740 57.350 58.100 -0.017 0.000 1.100 91 Y CB 1.639 40.173 38.460 0.123 0.000 1.192 91 Y HN 0.420 nan 8.280 nan 0.000 0.458 92 L N 3.700 125.025 121.223 0.171 0.000 2.385 92 L HA 0.549 4.889 4.340 0.000 0.000 0.273 92 L C -0.875 176.073 176.870 0.130 0.000 0.990 92 L CA -0.698 54.184 54.840 0.070 0.000 0.821 92 L CB 1.783 43.877 42.059 0.058 0.000 1.279 92 L HN 0.717 nan 8.230 nan 0.000 0.412 93 c N 3.203 121.676 118.600 -0.213 0.000 2.397 93 c HA 0.984 5.554 4.570 0.000 0.000 0.343 93 c C 0.060 173.993 174.090 -0.260 0.000 1.188 93 c CA -0.142 55.844 56.329 -0.572 0.000 1.992 93 c CB 1.015 42.939 42.510 -0.977 0.000 2.358 93 c HN 0.941 nan 8.230 nan 0.000 0.518 94 A N 2.730 125.400 122.820 -0.250 0.000 2.609 94 A HA 0.917 5.237 4.320 0.000 0.000 0.291 94 A C -0.664 176.911 177.584 -0.015 0.000 1.096 94 A CA 0.089 51.938 52.037 -0.313 0.000 0.684 94 A CB 1.479 19.926 19.000 -0.922 0.000 1.282 94 A HN 1.863 nan 8.150 nan 0.000 0.412 95 S N -0.310 115.428 115.700 0.063 0.000 2.607 95 S HA 0.931 5.401 4.470 0.000 0.000 0.273 95 S C -0.641 174.162 174.600 0.339 0.000 1.148 95 S CA 0.152 58.508 58.200 0.260 0.000 0.833 95 S CB 1.550 64.893 63.200 0.238 0.000 1.130 95 S HN 2.335 nan 8.310 nan 0.000 0.470 96 S N -0.047 115.782 115.700 0.215 0.000 2.537 96 S HA 0.535 5.005 4.470 0.000 0.000 0.270 96 S C 0.842 175.154 174.600 -0.480 0.000 1.142 96 S CA -0.132 57.969 58.200 -0.166 0.000 0.870 96 S CB 1.013 64.211 63.200 -0.003 0.000 1.112 96 S HN 1.637 nan 8.310 nan 0.000 0.466 97 S N 1.371 116.623 115.700 -0.747 0.000 2.365 97 S HA -0.162 4.308 4.470 0.000 0.000 0.225 97 S C 0.851 175.400 174.600 -0.086 0.000 1.039 97 S CA 1.053 59.023 58.200 -0.384 0.000 1.033 97 S CB -0.800 62.321 63.200 -0.132 0.000 0.887 97 S HN 1.096 nan 8.310 nan 0.000 0.447 98 R N 0.999 121.492 120.500 -0.012 0.000 2.888 98 R HA 0.622 4.962 4.340 0.000 0.000 0.266 98 R C -0.729 175.634 176.300 0.105 0.000 1.020 98 R CA -0.420 55.699 56.100 0.032 0.000 0.963 98 R CB 1.142 31.443 30.300 0.003 0.000 1.197 98 R HN 0.211 nan 8.270 nan 0.000 0.481 99 S N 0.435 116.212 115.700 0.128 0.000 2.572 99 S HA 0.161 4.631 4.470 0.000 0.000 0.279 99 S C 0.241 174.939 174.600 0.164 0.000 1.341 99 S CA 0.195 58.526 58.200 0.218 0.000 1.043 99 S CB 0.971 64.302 63.200 0.218 0.000 0.887 99 S HN 0.866 nan 8.310 nan 0.000 0.516 100 S N -0.414 115.370 115.700 0.141 0.000 2.427 100 S HA -0.193 4.277 4.470 0.000 0.000 0.253 100 S C -0.085 174.577 174.600 0.103 0.000 1.246 100 S CA 1.270 59.516 58.200 0.076 0.000 1.421 100 S CB -1.950 61.300 63.200 0.084 0.000 1.769 100 S HN 0.898 nan 8.310 nan 0.000 0.620 101 Y N 3.201 123.471 120.300 -0.049 0.000 2.436 101 Y HA 0.496 5.046 4.550 0.000 0.000 0.336 101 Y C 0.595 176.429 175.900 -0.109 0.000 1.318 101 Y CA -0.888 57.173 58.100 -0.066 0.000 1.493 101 Y CB 0.304 38.733 38.460 -0.053 0.000 1.547 101 Y HN 0.336 nan 8.280 nan 0.000 0.549 102 E N 1.864 121.553 120.200 -0.851 0.000 2.465 102 E HA 0.034 4.384 4.350 0.000 0.000 0.260 102 E C -1.278 175.078 176.600 -0.407 0.000 0.980 102 E CA -0.140 55.881 56.400 -0.632 0.000 0.927 102 E CB 0.339 29.565 29.700 -0.790 0.000 0.934 102 E HN 0.564 nan 8.360 nan 0.000 0.459 103 Q N 2.111 121.679 119.800 -0.386 0.000 2.222 103 Q HA 0.313 4.653 4.340 0.000 0.000 0.252 103 Q C -1.389 174.384 176.000 -0.379 0.000 0.926 103 Q CA -0.628 54.970 55.803 -0.342 0.000 0.899 103 Q CB 1.401 29.828 28.738 -0.519 0.000 1.250 103 Q HN 0.541 nan 8.270 nan 0.000 0.441 104 Y N 0.899 121.124 120.300 -0.124 0.000 2.341 104 Y HA 0.388 4.938 4.550 0.000 0.000 0.338 104 Y C -0.772 175.058 175.900 -0.118 0.000 0.965 104 Y CA -0.603 57.488 58.100 -0.015 0.000 1.108 104 Y CB 1.012 39.505 38.460 0.055 0.000 1.180 104 Y HN 0.504 nan 8.280 nan 0.000 0.458 105 F N 1.475 121.473 119.950 0.080 0.000 2.404 105 F HA 0.570 5.097 4.527 0.000 0.000 0.339 105 F C 1.027 176.832 175.800 0.008 0.000 1.105 105 F CA -0.533 57.472 58.000 0.008 0.000 1.087 105 F CB 1.220 40.184 39.000 -0.059 0.000 1.143 105 F HN 0.595 nan 8.300 nan 0.000 0.491 106 G N 2.439 111.313 108.800 0.124 0.000 2.653 106 G HA2 0.270 4.230 3.960 0.000 0.000 0.265 106 G HA3 0.270 4.230 3.960 0.000 0.000 0.265 106 G C -1.872 173.075 174.900 0.078 0.000 1.237 106 G CA -0.950 44.184 45.100 0.056 0.000 0.946 106 G HN 0.479 nan 8.290 nan 0.000 0.522 107 P HA 0.162 nan 4.420 nan 0.000 0.241 107 P C 0.902 178.250 177.300 0.079 0.000 1.191 107 P CA 1.067 64.208 63.100 0.067 0.000 0.771 107 P CB 0.137 31.862 31.700 0.041 0.000 0.929 108 G N -0.681 108.101 108.800 -0.030 0.000 2.758 108 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 108 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 108 G C -0.939 173.943 174.900 -0.030 0.000 1.389 108 G CA -0.625 44.346 45.100 -0.215 0.000 0.845 108 G HN 0.204 nan 8.290 nan 0.000 0.572 109 T N 1.484 116.021 114.554 -0.028 0.000 2.921 109 T HA 0.640 4.990 4.350 0.000 0.000 0.297 109 T C 0.050 174.909 174.700 0.265 0.000 1.013 109 T CA -0.804 61.350 62.100 0.090 0.000 0.990 109 T CB 1.438 70.370 68.868 0.107 0.000 1.023 109 T HN 0.669 nan 8.240 nan 0.000 0.447 110 R N 2.350 122.960 120.500 0.183 0.000 2.215 110 R HA 0.471 4.811 4.340 0.000 0.000 0.336 110 R C -1.013 175.443 176.300 0.260 0.000 0.996 110 R CA -0.876 55.396 56.100 0.287 0.000 0.847 110 R CB 1.088 31.492 30.300 0.173 0.000 1.127 110 R HN 0.325 nan 8.270 nan 0.000 0.465 111 L N 2.248 123.707 121.223 0.393 0.000 2.287 111 L HA 0.407 4.747 4.340 0.000 0.000 0.287 111 L C -0.722 176.376 176.870 0.380 0.000 1.022 111 L CA 0.189 55.247 54.840 0.364 0.000 0.814 111 L CB 2.064 44.324 42.059 0.335 0.000 1.217 111 L HN 0.419 nan 8.230 nan 0.000 0.420 112 T N 4.571 119.355 114.554 0.383 0.000 2.807 112 T HA 0.624 4.974 4.350 0.000 0.000 0.279 112 T C -0.834 173.912 174.700 0.077 0.000 0.993 112 T CA -0.387 61.879 62.100 0.277 0.000 0.970 112 T CB 1.581 70.606 68.868 0.262 0.000 0.950 112 T HN 0.359 nan 8.240 nan 0.000 0.441 113 V N 3.175 123.121 119.914 0.054 0.000 2.378 113 V HA 0.519 4.639 4.120 0.000 0.000 0.288 113 V C 0.514 176.613 176.094 0.008 0.000 1.016 113 V CA -0.646 61.609 62.300 -0.075 0.000 0.840 113 V CB 1.624 33.437 31.823 -0.016 0.000 0.994 113 V HN 0.958 nan 8.190 nan 0.000 0.431 114 T N 2.319 116.825 114.554 -0.079 0.000 2.936 114 T HA 0.301 4.652 4.350 0.000 0.000 0.282 114 T C 0.952 175.700 174.700 0.080 0.000 1.003 114 T CA -0.451 61.748 62.100 0.165 0.000 1.005 114 T CB 1.484 70.607 68.868 0.426 0.000 1.097 114 T HN 0.714 nan 8.240 nan 0.000 0.532 115 E N 0.942 121.202 120.200 0.100 0.000 2.158 115 E HA 0.103 4.453 4.350 0.000 0.000 0.191 115 E C 0.162 176.798 176.600 0.060 0.000 0.982 115 E CA 0.862 57.296 56.400 0.057 0.000 0.823 115 E CB 0.279 30.003 29.700 0.041 0.000 0.766 115 E HN 0.597 nan 8.360 nan 0.000 0.468 116 D N -1.198 119.263 120.400 0.102 0.000 2.717 116 D HA 0.129 4.769 4.640 0.000 0.000 0.223 116 D C 0.617 177.038 176.300 0.200 0.000 1.240 116 D CA -0.325 53.739 54.000 0.106 0.000 0.801 116 D CB 1.448 42.285 40.800 0.062 0.000 1.556 116 D HN -0.158 nan 8.370 nan 0.000 0.462 117 L N 1.799 123.155 121.223 0.221 0.000 2.478 117 L HA 0.019 4.359 4.340 0.000 0.000 0.223 117 L C 1.982 179.061 176.870 0.347 0.000 1.140 117 L CA 0.382 55.442 54.840 0.367 0.000 0.842 117 L CB -0.232 42.074 42.059 0.412 0.000 0.953 117 L HN 0.142 nan 8.230 nan 0.000 0.452 118 K N 0.387 120.883 120.400 0.159 0.000 2.574 118 K HA -0.048 4.272 4.320 0.000 0.000 0.193 118 K C 0.798 177.448 176.600 0.084 0.000 1.035 118 K CA 0.507 56.837 56.287 0.071 0.000 0.982 118 K CB -0.183 32.295 32.500 -0.037 0.000 0.795 118 K HN 0.332 nan 8.250 nan 0.000 0.491 119 N N 0.577 119.372 118.700 0.158 0.000 2.353 119 N HA -0.007 4.733 4.740 0.000 0.000 0.185 119 N C 0.041 175.738 175.510 0.311 0.000 1.098 119 N CA 0.123 53.272 53.050 0.165 0.000 0.872 119 N CB 0.370 38.851 38.487 -0.010 0.000 0.970 119 N HN -0.115 nan 8.380 nan 0.000 0.467 120 V N 1.749 121.821 119.914 0.264 0.000 2.530 120 V HA 0.264 4.384 4.120 0.000 0.000 0.282 120 V C -0.375 175.702 176.094 -0.029 0.000 1.048 120 V CA -0.003 62.460 62.300 0.272 0.000 0.997 120 V CB 0.066 31.944 31.823 0.091 0.000 0.987 120 V HN -0.040 nan 8.190 nan 0.000 0.477 121 F N 5.492 125.558 119.950 0.194 0.000 2.591 121 F HA 0.568 5.095 4.527 0.000 0.000 0.309 121 F C -2.281 173.300 175.800 -0.365 0.000 1.098 121 F CA -2.120 55.874 58.000 -0.010 0.000 0.937 121 F CB 2.701 41.717 39.000 0.025 0.000 1.250 121 F HN 0.319 nan 8.300 nan 0.000 0.447 122 P HA 0.281 nan 4.420 nan 0.000 0.277 122 P C -2.839 174.224 177.300 -0.396 0.000 1.271 122 P CA -1.858 60.688 63.100 -0.923 0.000 0.795 122 P CB 0.233 31.631 31.700 -0.503 0.000 1.101 123 P HA 0.311 nan 4.420 nan 0.000 0.284 123 P C -0.628 176.646 177.300 -0.044 0.000 1.253 123 P CA -0.152 62.929 63.100 -0.031 0.000 0.800 123 P CB 0.392 32.050 31.700 -0.070 0.000 0.961 124 E N 0.580 120.792 120.200 0.019 0.000 2.283 124 E HA 0.386 4.737 4.350 0.000 0.000 0.278 124 E C -0.598 176.016 176.600 0.024 0.000 1.027 124 E CA -0.606 55.799 56.400 0.008 0.000 0.843 124 E CB 0.739 30.449 29.700 0.017 0.000 1.062 124 E HN 0.117 nan 8.360 nan 0.000 0.401 125 V N 1.795 121.706 119.914 -0.005 0.000 2.604 125 V HA 0.798 4.918 4.120 0.000 0.000 0.305 125 V C -0.447 175.635 176.094 -0.019 0.000 1.043 125 V CA -0.692 61.602 62.300 -0.011 0.000 0.888 125 V CB 1.636 33.423 31.823 -0.060 0.000 0.995 125 V HN 0.793 nan 8.190 nan 0.000 0.429 126 A N 3.719 126.536 122.820 -0.004 0.000 2.515 126 A HA 0.922 5.242 4.320 0.000 0.000 0.298 126 A C -1.388 176.133 177.584 -0.106 0.000 1.059 126 A CA -0.568 51.408 52.037 -0.101 0.000 0.698 126 A CB 2.125 21.036 19.000 -0.150 0.000 1.289 126 A HN 0.652 nan 8.150 nan 0.000 0.404 127 V N 1.167 120.941 119.914 -0.233 0.000 2.555 127 V HA 0.607 4.727 4.120 0.000 0.000 0.302 127 V C -1.243 174.663 176.094 -0.314 0.000 1.038 127 V CA -0.326 61.928 62.300 -0.078 0.000 0.887 127 V CB 1.338 33.202 31.823 0.069 0.000 0.991 127 V HN 0.689 nan 8.190 nan 0.000 0.434 128 F N 1.695 121.691 119.950 0.076 0.000 2.444 128 F HA 0.505 5.032 4.527 0.000 0.000 0.342 128 F C 0.583 176.359 175.800 -0.040 0.000 1.121 128 F CA -0.653 57.365 58.000 0.030 0.000 0.997 128 F CB 1.372 40.383 39.000 0.018 0.000 1.130 128 F HN 0.453 nan 8.300 nan 0.000 0.454 129 E N 4.494 124.737 120.200 0.073 0.000 2.366 129 E HA 0.224 4.574 4.350 0.000 0.000 0.266 129 E C -2.104 174.368 176.600 -0.213 0.000 1.051 129 E CA -1.739 54.590 56.400 -0.119 0.000 0.884 129 E CB 0.471 30.220 29.700 0.082 0.000 1.006 129 E HN 0.247 nan 8.360 nan 0.000 0.417 130 P HA -0.026 nan 4.420 nan 0.000 0.269 130 P C -0.922 176.253 177.300 -0.209 0.000 1.215 130 P CA -0.259 62.586 63.100 -0.425 0.000 0.780 130 P CB 0.703 31.977 31.700 -0.711 0.000 0.898 131 S N 0.382 116.015 115.700 -0.111 0.000 2.578 131 S HA 0.158 4.628 4.470 0.000 0.000 0.283 131 S C 1.345 175.947 174.600 0.004 0.000 1.195 131 S CA -0.572 57.613 58.200 -0.025 0.000 1.050 131 S CB 1.148 64.337 63.200 -0.018 0.000 1.012 131 S HN 0.562 nan 8.310 nan 0.000 0.511 132 E N 3.650 123.878 120.200 0.047 0.000 2.113 132 E HA -0.336 4.014 4.350 0.000 0.000 0.210 132 E C 1.854 178.484 176.600 0.050 0.000 1.040 132 E CA 2.240 58.679 56.400 0.065 0.000 0.847 132 E CB -1.500 28.237 29.700 0.063 0.000 0.755 132 E HN 0.830 nan 8.360 nan 0.000 0.459 133 A N 1.711 124.549 122.820 0.031 0.000 1.877 133 A HA -0.249 4.071 4.320 0.000 0.000 0.216 133 A C 2.271 179.884 177.584 0.049 0.000 1.186 133 A CA 2.171 54.224 52.037 0.026 0.000 0.620 133 A CB -0.761 18.233 19.000 -0.009 0.000 0.822 133 A HN 0.538 nan 8.150 nan 0.000 0.443 134 E N -0.063 120.152 120.200 0.025 0.000 2.049 134 E HA -0.227 4.123 4.350 0.000 0.000 0.198 134 E C 1.937 178.571 176.600 0.056 0.000 1.007 134 E CA 1.628 58.051 56.400 0.038 0.000 0.809 134 E CB -0.312 29.377 29.700 -0.017 0.000 0.749 134 E HN 0.621 nan 8.360 nan 0.000 0.450 135 I N 1.284 121.875 120.570 0.035 0.000 2.113 135 I HA -0.358 3.812 4.170 0.000 0.000 0.242 135 I C 2.879 179.040 176.117 0.073 0.000 1.064 135 I CA 1.877 63.212 61.300 0.057 0.000 1.320 135 I CB -0.439 37.612 38.000 0.086 0.000 1.028 135 I HN 0.265 nan 8.210 nan 0.000 0.406 136 S N -0.819 114.931 115.700 0.083 0.000 2.428 136 S HA -0.257 4.213 4.470 0.000 0.000 0.230 136 S C 2.021 176.685 174.600 0.107 0.000 1.014 136 S CA 1.236 59.487 58.200 0.085 0.000 0.957 136 S CB -0.488 62.759 63.200 0.079 0.000 0.784 136 S HN 0.528 nan 8.310 nan 0.000 0.499 137 H N 1.545 120.621 119.070 0.010 0.000 2.436 137 H HA 0.103 4.659 4.556 0.000 0.000 0.294 137 H C 2.064 177.393 175.328 0.002 0.000 1.048 137 H CA 1.995 58.046 56.048 0.004 0.000 1.353 137 H CB 0.056 29.817 29.762 -0.002 0.000 1.414 137 H HN 0.677 nan 8.280 nan 0.000 0.536 138 T N -4.201 110.356 114.554 0.004 0.000 3.041 138 T HA 0.093 4.443 4.350 0.000 0.000 0.276 138 T C 0.384 175.074 174.700 -0.016 0.000 0.948 138 T CA -0.026 62.047 62.100 -0.046 0.000 0.885 138 T CB 0.412 69.272 68.868 -0.014 0.000 1.175 138 T HN 0.141 nan 8.240 nan 0.000 0.529 139 Q N 0.242 120.049 119.800 0.012 0.000 2.468 139 Q HA -0.141 4.199 4.340 0.000 0.000 0.256 139 Q C -0.575 175.445 176.000 0.034 0.000 0.984 139 Q CA 1.222 57.043 55.803 0.031 0.000 1.110 139 Q CB -1.895 26.856 28.738 0.022 0.000 1.527 139 Q HN 0.719 nan 8.270 nan 0.000 0.535 140 K N -0.634 119.776 120.400 0.017 0.000 2.328 140 K HA 0.812 5.132 4.320 0.000 0.000 0.246 140 K C -0.637 175.946 176.600 -0.027 0.000 0.955 140 K CA -0.064 56.224 56.287 0.001 0.000 0.817 140 K CB 1.995 34.481 32.500 -0.023 0.000 1.208 140 K HN 0.116 nan 8.250 nan 0.000 0.432 141 A N 1.338 124.120 122.820 -0.064 0.000 2.330 141 A HA 0.499 4.819 4.320 0.000 0.000 0.313 141 A C -0.889 176.534 177.584 -0.268 0.000 1.124 141 A CA -0.610 51.303 52.037 -0.206 0.000 0.774 141 A CB 1.066 19.898 19.000 -0.281 0.000 1.198 141 A HN 0.552 nan 8.150 nan 0.000 0.465 142 T N 3.397 117.781 114.554 -0.283 0.000 2.758 142 T HA 0.533 4.883 4.350 0.000 0.000 0.285 142 T C -0.347 174.167 174.700 -0.310 0.000 0.981 142 T CA -0.089 61.858 62.100 -0.255 0.000 0.965 142 T CB 0.406 69.182 68.868 -0.155 0.000 0.927 142 T HN 0.398 nan 8.240 nan 0.000 0.448 143 L N 3.327 124.350 121.223 -0.334 0.000 2.325 143 L HA 0.638 4.978 4.340 0.000 0.000 0.279 143 L C -0.102 176.788 176.870 0.034 0.000 1.054 143 L CA -0.677 54.037 54.840 -0.210 0.000 0.804 143 L CB 1.289 43.191 42.059 -0.262 0.000 1.200 143 L HN 0.332 nan 8.230 nan 0.000 0.436 144 V N 1.563 121.601 119.914 0.208 0.000 2.495 144 V HA 0.378 4.498 4.120 0.000 0.000 0.298 144 V C -0.604 175.764 176.094 0.456 0.000 1.031 144 V CA -0.621 61.863 62.300 0.308 0.000 0.871 144 V CB 1.858 33.777 31.823 0.161 0.000 0.988 144 V HN 0.916 nan 8.190 nan 0.000 0.432 145 c N 7.040 125.884 118.600 0.407 0.000 2.355 145 c HA 0.710 5.280 4.570 0.000 0.000 0.332 145 c C -0.532 173.659 174.090 0.169 0.000 1.255 145 c CA -0.526 55.907 56.329 0.174 0.000 1.792 145 c CB -0.075 42.290 42.510 -0.241 0.000 2.300 145 c HN 0.864 nan 8.230 nan 0.000 0.515 146 L N 5.721 127.065 121.223 0.201 0.000 2.372 146 L HA 0.564 4.904 4.340 0.000 0.000 0.274 146 L C 0.105 177.060 176.870 0.142 0.000 0.988 146 L CA -0.199 54.753 54.840 0.185 0.000 0.833 146 L CB 1.508 43.724 42.059 0.262 0.000 1.236 146 L HN 0.887 nan 8.230 nan 0.000 0.410 147 A N 2.673 125.578 122.820 0.142 0.000 2.260 147 A HA 0.723 5.043 4.320 0.000 0.000 0.314 147 A C 0.042 177.818 177.584 0.319 0.000 1.257 147 A CA -0.340 51.807 52.037 0.183 0.000 0.871 147 A CB 0.723 19.793 19.000 0.117 0.000 1.166 147 A HN 0.648 nan 8.150 nan 0.000 0.522 148 T N -0.908 113.787 114.554 0.236 0.000 2.893 148 T HA 0.660 5.010 4.350 0.000 0.000 0.291 148 T C 0.582 175.333 174.700 0.085 0.000 1.028 148 T CA 0.013 62.189 62.100 0.127 0.000 0.995 148 T CB 1.483 70.384 68.868 0.055 0.000 1.051 148 T HN 2.330 nan 8.240 nan 0.000 0.470 149 G N 1.577 110.324 108.800 -0.088 0.000 2.149 149 G HA2 -0.127 3.833 3.960 0.000 0.000 0.235 149 G HA3 -0.127 3.833 3.960 0.000 0.000 0.235 149 G C -0.238 174.629 174.900 -0.054 0.000 1.018 149 G CA 0.089 45.103 45.100 -0.144 0.000 0.728 149 G HN 1.316 nan 8.290 nan 0.000 0.508 150 F N -1.201 118.788 119.950 0.065 0.000 2.425 150 F HA 0.866 5.393 4.527 0.000 0.000 0.331 150 F C -0.263 175.757 175.800 0.366 0.000 1.085 150 F CA -2.587 55.479 58.000 0.109 0.000 1.028 150 F CB 1.292 40.286 39.000 -0.010 0.000 1.177 150 F HN 0.170 nan 8.300 nan 0.000 0.487 151 Y N 3.576 124.151 120.300 0.459 0.000 2.399 151 Y HA 0.467 5.017 4.550 0.000 0.000 0.327 151 Y C -2.921 173.203 175.900 0.373 0.000 1.111 151 Y CA -2.433 55.924 58.100 0.428 0.000 1.047 151 Y CB 2.323 40.994 38.460 0.352 0.000 1.259 151 Y HN 0.519 nan 8.280 nan 0.000 0.434 152 P HA 0.044 nan 4.420 nan 0.000 0.277 152 P C -0.333 176.865 177.300 -0.169 0.000 1.276 152 P CA 0.072 62.653 63.100 -0.865 0.000 0.788 152 P CB 0.921 31.958 31.700 -1.106 0.000 1.114 153 D N -1.122 119.104 120.400 -0.290 0.000 2.652 153 D HA -0.059 4.581 4.640 0.000 0.000 0.247 153 D C -0.350 175.992 176.300 0.070 0.000 1.232 153 D CA 0.114 54.054 54.000 -0.101 0.000 0.863 153 D CB -1.528 38.905 40.800 -0.612 0.000 1.023 153 D HN 0.326 nan 8.370 nan 0.000 0.474 154 H N -0.267 118.724 119.070 -0.131 0.000 2.628 154 H HA 0.373 4.929 4.556 0.000 0.000 0.250 154 H C -0.310 174.749 175.328 -0.447 0.000 1.442 154 H CA -0.985 54.780 56.048 -0.472 0.000 1.282 154 H CB 0.532 29.944 29.762 -0.584 0.000 1.487 154 H HN 0.035 nan 8.280 nan 0.000 0.544 155 V N -0.125 119.654 119.914 -0.226 0.000 3.007 155 V HA 0.555 4.675 4.120 0.000 0.000 0.311 155 V C -0.559 175.497 176.094 -0.063 0.000 1.120 155 V CA -1.055 61.123 62.300 -0.203 0.000 0.980 155 V CB 2.890 34.434 31.823 -0.466 0.000 1.033 155 V HN 0.501 nan 8.190 nan 0.000 0.429 156 E N 2.347 122.542 120.200 -0.009 0.000 2.246 156 E HA 0.633 4.983 4.350 0.000 0.000 0.266 156 E C -1.451 175.153 176.600 0.006 0.000 0.880 156 E CA -0.549 55.891 56.400 0.066 0.000 0.762 156 E CB 2.872 32.678 29.700 0.177 0.000 1.180 156 E HN 0.794 nan 8.360 nan 0.000 0.416 157 L N 2.494 123.720 121.223 0.005 0.000 2.334 157 L HA 0.653 4.993 4.340 0.000 0.000 0.276 157 L C -1.025 175.843 176.870 -0.002 0.000 1.014 157 L CA -0.239 54.575 54.840 -0.043 0.000 0.815 157 L CB 1.260 43.272 42.059 -0.078 0.000 1.268 157 L HN 0.705 nan 8.230 nan 0.000 0.428 158 S N 1.812 117.497 115.700 -0.024 0.000 2.537 158 S HA 0.561 5.031 4.470 0.000 0.000 0.270 158 S C -1.706 172.928 174.600 0.057 0.000 1.142 158 S CA -0.820 57.406 58.200 0.043 0.000 0.870 158 S CB 0.886 64.183 63.200 0.163 0.000 1.112 158 S HN 0.599 nan 8.310 nan 0.000 0.466 159 W N 0.903 122.183 121.300 -0.032 0.000 2.606 159 W HA 0.746 5.406 4.660 0.000 0.000 0.332 159 W C -1.391 175.032 176.519 -0.161 0.000 1.052 159 W CA -0.230 57.134 57.345 0.031 0.000 1.223 159 W CB 1.533 30.982 29.460 -0.019 0.000 1.383 159 W HN 0.699 nan 8.180 nan 0.000 0.524 160 W N 2.284 123.701 121.300 0.196 0.000 2.915 160 W HA 0.655 5.316 4.660 0.000 0.000 0.337 160 W C -1.315 175.199 176.519 -0.008 0.000 1.102 160 W CA -0.994 56.369 57.345 0.030 0.000 1.224 160 W CB 1.179 30.609 29.460 -0.051 0.000 1.416 160 W HN -0.157 nan 8.180 nan 0.000 0.503 161 V N 3.724 123.707 119.914 0.116 0.000 2.531 161 V HA 0.283 4.403 4.120 0.000 0.000 0.301 161 V C 0.008 176.088 176.094 -0.023 0.000 1.034 161 V CA -1.232 61.051 62.300 -0.028 0.000 0.865 161 V CB 1.631 33.463 31.823 0.014 0.000 0.995 161 V HN 0.715 nan 8.190 nan 0.000 0.424 162 N N 3.608 122.244 118.700 -0.106 0.000 2.708 162 N HA -0.220 4.520 4.740 0.000 0.000 0.249 162 N C 1.080 176.629 175.510 0.064 0.000 1.097 162 N CA 1.736 54.780 53.050 -0.011 0.000 0.710 162 N CB -0.943 37.541 38.487 -0.005 0.000 1.032 162 N HN 1.611 nan 8.380 nan 0.000 0.551 163 G N -1.319 107.538 108.800 0.096 0.000 2.159 163 G HA2 -0.297 3.663 3.960 0.000 0.000 0.227 163 G HA3 -0.297 3.663 3.960 0.000 0.000 0.227 163 G C -0.243 174.830 174.900 0.287 0.000 0.986 163 G CA 0.600 45.796 45.100 0.160 0.000 0.651 163 G HN 0.734 nan 8.290 nan 0.000 0.523 164 K N 0.617 121.185 120.400 0.280 0.000 2.502 164 K HA 0.591 4.911 4.320 0.000 0.000 0.257 164 K C -0.961 175.574 176.600 -0.109 0.000 0.938 164 K CA -0.791 55.610 56.287 0.189 0.000 0.819 164 K CB 1.904 34.445 32.500 0.068 0.000 1.333 164 K HN 0.167 nan 8.250 nan 0.000 0.434 165 E N 1.896 121.729 120.200 -0.612 0.000 2.360 165 E HA 0.227 4.577 4.350 0.000 0.000 0.269 165 E C -0.308 175.946 176.600 -0.578 0.000 1.022 165 E CA -0.603 55.166 56.400 -1.053 0.000 0.887 165 E CB 0.964 29.828 29.700 -1.393 0.000 0.990 165 E HN 0.449 nan 8.360 nan 0.000 0.426 166 V N 1.677 121.273 119.914 -0.530 0.000 2.960 166 V HA 0.456 4.576 4.120 0.000 0.000 0.315 166 V C -0.483 175.333 176.094 -0.462 0.000 1.087 166 V CA -0.290 61.797 62.300 -0.355 0.000 0.982 166 V CB 1.802 33.514 31.823 -0.185 0.000 1.039 166 V HN 0.918 nan 8.190 nan 0.000 0.437 167 H N 0.698 119.711 119.070 -0.094 0.000 3.436 167 H HA 0.300 4.856 4.556 0.000 0.000 0.244 167 H C 1.028 176.315 175.328 -0.069 0.000 1.009 167 H CA 0.594 56.602 56.048 -0.065 0.000 1.129 167 H CB 0.761 30.486 29.762 -0.062 0.000 1.473 167 H HN 0.855 nan 8.280 nan 0.000 0.510 168 S N 0.273 115.985 115.700 0.020 0.000 2.523 168 S HA 0.418 4.888 4.470 0.000 0.000 0.275 168 S C 1.361 175.909 174.600 -0.086 0.000 1.281 168 S CA 0.132 58.313 58.200 -0.032 0.000 1.050 168 S CB 1.247 64.417 63.200 -0.050 0.000 0.937 168 S HN 0.661 nan 8.310 nan 0.000 0.492 169 G N 1.104 109.854 108.800 -0.083 0.000 2.143 169 G HA2 -0.201 3.759 3.960 0.000 0.000 0.249 169 G HA3 -0.201 3.759 3.960 0.000 0.000 0.249 169 G C -0.128 174.681 174.900 -0.152 0.000 0.981 169 G CA -0.004 45.023 45.100 -0.122 0.000 0.665 169 G HN 1.113 nan 8.290 nan 0.000 0.528 170 V N 1.443 121.305 119.914 -0.087 0.000 2.417 170 V HA 0.751 4.871 4.120 0.000 0.000 0.291 170 V C 0.291 176.412 176.094 0.044 0.000 1.024 170 V CA 0.030 62.305 62.300 -0.042 0.000 0.861 170 V CB 1.895 33.750 31.823 0.053 0.000 0.985 170 V HN 1.018 nan 8.190 nan 0.000 0.436 171 S N 2.248 117.992 115.700 0.073 0.000 2.707 171 S HA 0.615 5.085 4.470 0.000 0.000 0.303 171 S C -0.479 174.206 174.600 0.141 0.000 1.132 171 S CA -0.656 57.595 58.200 0.086 0.000 1.046 171 S CB 1.515 64.743 63.200 0.045 0.000 1.004 171 S HN 0.562 nan 8.310 nan 0.000 0.483 172 T N 2.749 117.388 114.554 0.142 0.000 2.867 172 T HA 0.355 4.705 4.350 0.000 0.000 0.282 172 T C -0.384 174.373 174.700 0.095 0.000 1.000 172 T CA -0.613 61.571 62.100 0.141 0.000 1.042 172 T CB 0.676 69.624 68.868 0.134 0.000 0.973 172 T HN 0.608 nan 8.240 nan 0.000 0.465 173 D N 4.209 124.663 120.400 0.091 0.000 2.533 173 D HA 0.010 4.650 4.640 0.000 0.000 0.236 173 D C -0.967 175.369 176.300 0.061 0.000 1.137 173 D CA -0.979 53.065 54.000 0.072 0.000 0.867 173 D CB 1.149 41.997 40.800 0.080 0.000 1.170 173 D HN 0.314 nan 8.370 nan 0.000 0.474 174 P HA -0.139 nan 4.420 nan 0.000 0.218 174 P C 0.391 177.708 177.300 0.028 0.000 1.149 174 P CA 1.182 64.299 63.100 0.027 0.000 0.817 174 P CB 0.626 32.334 31.700 0.013 0.000 0.785 175 Q N -0.424 119.402 119.800 0.043 0.000 2.413 175 Q HA 0.477 4.817 4.340 0.000 0.000 0.276 175 Q C -2.612 173.442 176.000 0.090 0.000 1.099 175 Q CA -2.380 53.454 55.803 0.052 0.000 0.814 175 Q CB 2.542 31.307 28.738 0.045 0.000 1.379 175 Q HN -0.034 nan 8.270 nan 0.000 0.436 176 P HA 0.220 nan 4.420 nan 0.000 0.278 176 P C -0.895 176.524 177.300 0.199 0.000 1.258 176 P CA -0.418 62.790 63.100 0.180 0.000 0.811 176 P CB 0.911 32.717 31.700 0.176 0.000 1.063 177 L N 1.386 122.714 121.223 0.175 0.000 2.290 177 L HA 0.256 4.596 4.340 0.000 0.000 0.284 177 L C 1.077 178.010 176.870 0.105 0.000 1.078 177 L CA -0.547 54.361 54.840 0.113 0.000 0.815 177 L CB 0.536 42.615 42.059 0.033 0.000 1.162 177 L HN 0.325 nan 8.230 nan 0.000 0.435 178 K N 3.453 123.868 120.400 0.026 0.000 2.378 178 K HA 0.020 4.340 4.320 0.000 0.000 0.288 178 K C 0.749 177.223 176.600 -0.210 0.000 1.057 178 K CA -0.028 56.098 56.287 -0.270 0.000 0.971 178 K CB 0.724 33.121 32.500 -0.172 0.000 0.975 178 K HN 0.571 nan 8.250 nan 0.000 0.475 179 E N 2.306 122.339 120.200 -0.280 0.000 2.268 179 E HA -0.173 4.177 4.350 0.000 0.000 0.195 179 E C -0.230 176.277 176.600 -0.156 0.000 0.995 179 E CA 0.986 57.271 56.400 -0.191 0.000 0.836 179 E CB 0.223 29.798 29.700 -0.208 0.000 0.763 179 E HN 0.502 nan 8.360 nan 0.000 0.491 180 Q N -0.328 119.365 119.800 -0.178 0.000 2.786 180 Q HA 0.159 4.499 4.340 0.000 0.000 0.240 180 Q C -2.377 173.556 176.000 -0.113 0.000 0.928 180 Q CA -1.471 54.256 55.803 -0.126 0.000 0.721 180 Q CB 1.718 30.384 28.738 -0.120 0.000 1.318 180 Q HN -0.044 nan 8.270 nan 0.000 0.474 181 P HA -0.178 nan 4.420 nan 0.000 0.226 181 P C 0.829 178.110 177.300 -0.032 0.000 1.146 181 P CA 1.116 64.186 63.100 -0.049 0.000 0.773 181 P CB 0.367 32.050 31.700 -0.028 0.000 0.772 182 A N -0.574 122.222 122.820 -0.040 0.000 1.835 182 A HA 0.009 4.329 4.320 0.000 0.000 0.213 182 A C 0.961 178.531 177.584 -0.024 0.000 1.210 182 A CA 0.408 52.429 52.037 -0.026 0.000 0.605 182 A CB -1.269 17.714 19.000 -0.029 0.000 0.860 182 A HN 0.182 nan 8.150 nan 0.000 0.447 183 L N 1.290 122.488 121.223 -0.042 0.000 2.455 183 L HA 0.148 4.488 4.340 0.000 0.000 0.272 183 L C 0.891 177.751 176.870 -0.016 0.000 1.174 183 L CA 0.484 55.302 54.840 -0.035 0.000 0.869 183 L CB -0.454 41.570 42.059 -0.058 0.000 1.130 183 L HN 0.450 nan 8.230 nan 0.000 0.474 184 N N 1.645 120.358 118.700 0.021 0.000 2.205 184 N HA -0.155 4.585 4.740 0.000 0.000 0.186 184 N C -0.190 175.389 175.510 0.116 0.000 1.015 184 N CA 1.524 54.620 53.050 0.076 0.000 0.862 184 N CB 0.218 38.754 38.487 0.081 0.000 0.986 184 N HN 0.762 nan 8.380 nan 0.000 0.429 185 D N -0.756 119.656 120.400 0.021 0.000 2.559 185 D HA 0.073 4.713 4.640 0.000 0.000 0.234 185 D C -0.366 175.780 176.300 -0.257 0.000 1.226 185 D CA -0.048 53.887 54.000 -0.108 0.000 0.830 185 D CB 0.463 41.114 40.800 -0.249 0.000 1.028 185 D HN 0.027 nan 8.370 nan 0.000 0.492 186 S N 0.271 115.875 115.700 -0.160 0.000 2.579 186 S HA 0.209 4.679 4.470 0.000 0.000 0.275 186 S C 0.695 175.127 174.600 -0.281 0.000 1.345 186 S CA -0.541 57.515 58.200 -0.239 0.000 1.031 186 S CB 0.813 63.851 63.200 -0.271 0.000 0.892 186 S HN 0.072 nan 8.310 nan 0.000 0.529 187 R N 1.117 121.467 120.500 -0.249 0.000 2.726 187 R HA 0.370 4.710 4.340 0.000 0.000 0.272 187 R C -0.946 175.059 176.300 -0.493 0.000 1.097 187 R CA -0.013 55.971 56.100 -0.194 0.000 1.198 187 R CB 0.270 30.451 30.300 -0.198 0.000 1.114 187 R HN 0.649 nan 8.270 nan 0.000 0.550 188 Y N -1.329 118.679 120.300 -0.488 0.000 2.605 188 Y HA 0.405 4.955 4.550 0.000 0.000 0.343 188 Y C -0.017 175.337 175.900 -0.910 0.000 1.036 188 Y CA -0.711 56.976 58.100 -0.687 0.000 1.065 188 Y CB 2.651 40.627 38.460 -0.806 0.000 1.288 188 Y HN 0.451 nan 8.280 nan 0.000 0.481 189 S N 1.427 116.962 115.700 -0.275 0.000 2.570 189 S HA 0.765 5.235 4.470 0.000 0.000 0.286 189 S C -2.033 172.666 174.600 0.166 0.000 1.099 189 S CA -0.577 57.594 58.200 -0.048 0.000 0.913 189 S CB 1.921 65.111 63.200 -0.017 0.000 1.085 189 S HN 0.457 nan 8.310 nan 0.000 0.480 190 L N 2.630 124.029 121.223 0.294 0.000 2.493 190 L HA 0.678 5.018 4.340 0.000 0.000 0.265 190 L C -0.615 176.354 176.870 0.166 0.000 0.954 190 L CA -0.022 54.970 54.840 0.254 0.000 0.844 190 L CB 2.041 44.304 42.059 0.339 0.000 1.302 190 L HN 0.743 nan 8.230 nan 0.000 0.405 191 S N 2.428 118.202 115.700 0.123 0.000 2.621 191 S HA 0.939 5.409 4.470 0.000 0.000 0.302 191 S C -0.565 174.112 174.600 0.128 0.000 1.093 191 S CA -0.520 57.746 58.200 0.111 0.000 1.017 191 S CB 1.878 65.128 63.200 0.084 0.000 1.077 191 S HN 0.787 nan 8.310 nan 0.000 0.517 192 S N 0.325 116.131 115.700 0.177 0.000 2.541 192 S HA 0.685 5.155 4.470 0.000 0.000 0.271 192 S C -1.474 173.401 174.600 0.458 0.000 1.133 192 S CA -0.880 57.496 58.200 0.293 0.000 0.876 192 S CB 1.192 64.571 63.200 0.298 0.000 1.105 192 S HN 0.827 nan 8.310 nan 0.000 0.470 193 R N 1.392 122.115 120.500 0.372 0.000 2.670 193 R HA 0.738 5.078 4.340 0.000 0.000 0.289 193 R C -1.540 174.699 176.300 -0.101 0.000 0.965 193 R CA -0.773 55.430 56.100 0.172 0.000 0.899 193 R CB 1.806 32.134 30.300 0.048 0.000 1.173 193 R HN 0.437 nan 8.270 nan 0.000 0.456 194 L N 1.609 122.546 121.223 -0.477 0.000 2.404 194 L HA 0.519 4.859 4.340 0.000 0.000 0.272 194 L C -1.068 175.546 176.870 -0.427 0.000 0.980 194 L CA -0.373 54.050 54.840 -0.694 0.000 0.836 194 L CB 1.599 42.801 42.059 -1.427 0.000 1.238 194 L HN 0.544 nan 8.230 nan 0.000 0.408 195 R N 3.966 124.299 120.500 -0.278 0.000 2.393 195 R HA 0.843 5.183 4.340 0.000 0.000 0.310 195 R C -1.004 175.199 176.300 -0.162 0.000 0.968 195 R CA -0.514 55.467 56.100 -0.198 0.000 0.867 195 R CB 1.424 31.643 30.300 -0.135 0.000 1.124 195 R HN 0.644 nan 8.270 nan 0.000 0.450 196 V N 0.346 120.197 119.914 -0.105 0.000 3.155 196 V HA 0.636 4.756 4.120 0.000 0.000 0.313 196 V C -0.102 176.013 176.094 0.034 0.000 1.162 196 V CA -1.057 61.219 62.300 -0.040 0.000 1.048 196 V CB 1.695 33.565 31.823 0.078 0.000 1.092 196 V HN 0.889 nan 8.190 nan 0.000 0.447 197 S N 0.740 116.483 115.700 0.070 0.000 2.584 197 S HA 0.508 4.978 4.470 0.000 0.000 0.270 197 S C 1.328 176.059 174.600 0.219 0.000 1.346 197 S CA 0.111 58.380 58.200 0.115 0.000 1.018 197 S CB 1.038 64.303 63.200 0.108 0.000 0.899 197 S HN 1.909 nan 8.310 nan 0.000 0.542 198 A N 1.989 124.915 122.820 0.176 0.000 1.902 198 A HA -0.067 4.253 4.320 0.000 0.000 0.217 198 A C 2.465 180.205 177.584 0.260 0.000 1.181 198 A CA 2.070 54.244 52.037 0.228 0.000 0.623 198 A CB -2.022 17.072 19.000 0.156 0.000 0.818 198 A HN 1.168 nan 8.150 nan 0.000 0.443 199 T N -3.170 111.508 114.554 0.206 0.000 2.746 199 T HA -0.192 4.158 4.350 0.000 0.000 0.267 199 T C 1.739 176.569 174.700 0.216 0.000 1.039 199 T CA 1.546 63.751 62.100 0.175 0.000 1.142 199 T CB -0.572 68.379 68.868 0.139 0.000 0.866 199 T HN 0.321 nan 8.240 nan 0.000 0.444 200 F N 0.703 120.741 119.950 0.147 0.000 2.146 200 F HA 0.071 4.598 4.527 0.000 0.000 0.298 200 F C 2.380 178.356 175.800 0.292 0.000 1.096 200 F CA 1.121 59.229 58.000 0.181 0.000 1.275 200 F CB -0.336 38.772 39.000 0.180 0.000 1.008 200 F HN 0.293 nan 8.300 nan 0.000 0.480 201 W N 1.351 122.842 121.300 0.319 0.000 2.363 201 W HA -0.192 4.468 4.660 0.000 0.000 0.296 201 W C 1.355 177.956 176.519 0.137 0.000 1.212 201 W CA 1.417 58.897 57.345 0.225 0.000 1.260 201 W CB -0.458 29.058 29.460 0.093 0.000 1.131 201 W HN 0.139 nan 8.180 nan 0.000 0.530 202 Q N 0.477 120.256 119.800 -0.034 0.000 2.466 202 Q HA -0.076 4.264 4.340 0.000 0.000 0.210 202 Q C 0.123 176.021 176.000 -0.170 0.000 0.961 202 Q CA 0.100 55.809 55.803 -0.156 0.000 0.953 202 Q CB -0.317 28.438 28.738 0.028 0.000 1.011 202 Q HN 0.012 nan 8.270 nan 0.000 0.516 203 N N 1.137 119.724 118.700 -0.189 0.000 2.426 203 N HA 0.096 4.836 4.740 0.000 0.000 0.257 203 N C -2.140 173.254 175.510 -0.192 0.000 1.002 203 N CA -2.237 50.706 53.050 -0.177 0.000 0.942 203 N CB 1.392 39.760 38.487 -0.198 0.000 1.112 203 N HN -0.171 nan 8.380 nan 0.000 0.499 204 P HA -0.022 nan 4.420 nan 0.000 0.225 204 P C 0.935 178.228 177.300 -0.012 0.000 1.148 204 P CA 0.721 63.763 63.100 -0.096 0.000 0.779 204 P CB 0.471 32.118 31.700 -0.088 0.000 0.780 205 R N -0.869 119.604 120.500 -0.044 0.000 2.148 205 R HA 0.069 4.409 4.340 0.000 0.000 0.223 205 R C 0.489 176.786 176.300 -0.005 0.000 1.088 205 R CA 0.370 56.466 56.100 -0.006 0.000 0.985 205 R CB -1.481 28.788 30.300 -0.050 0.000 0.880 205 R HN 0.268 nan 8.270 nan 0.000 0.451 206 N N 1.941 120.546 118.700 -0.157 0.000 2.452 206 N HA -0.073 4.667 4.740 0.000 0.000 0.266 206 N C -0.351 174.960 175.510 -0.331 0.000 1.209 206 N CA 0.463 53.291 53.050 -0.371 0.000 0.929 206 N CB 0.279 38.328 38.487 -0.730 0.000 1.063 206 N HN 0.271 nan 8.380 nan 0.000 0.472 207 H N 2.678 121.389 119.070 -0.598 0.000 2.459 207 H HA 0.343 4.899 4.556 0.000 0.000 0.332 207 H C -1.015 173.883 175.328 -0.716 0.000 1.094 207 H CA -0.664 54.914 56.048 -0.783 0.000 1.224 207 H CB 0.555 29.940 29.762 -0.629 0.000 1.449 207 H HN 0.316 nan 8.280 nan 0.000 0.484 208 F N 4.048 123.801 119.950 -0.328 0.000 2.518 208 F HA 0.391 4.918 4.527 0.000 0.000 0.323 208 F C 0.084 175.781 175.800 -0.171 0.000 1.129 208 F CA -0.938 56.996 58.000 -0.110 0.000 0.920 208 F CB 1.748 40.850 39.000 0.171 0.000 1.160 208 F HN 0.418 nan 8.300 nan 0.000 0.440 209 R N 2.186 122.738 120.500 0.087 0.000 2.621 209 R HA 0.708 5.048 4.340 0.000 0.000 0.292 209 R C -1.853 174.527 176.300 0.133 0.000 0.969 209 R CA -0.502 55.605 56.100 0.013 0.000 0.887 209 R CB 1.742 31.919 30.300 -0.206 0.000 1.180 209 R HN 0.883 nan 8.270 nan 0.000 0.450 210 c N 4.635 123.176 118.600 -0.099 0.000 2.251 210 c HA 0.390 4.960 4.570 0.000 0.000 0.323 210 c C -0.411 173.533 174.090 -0.244 0.000 1.241 210 c CA -0.280 55.794 56.329 -0.424 0.000 1.601 210 c CB 0.566 42.644 42.510 -0.720 0.000 2.251 210 c HN 0.913 nan 8.230 nan 0.000 0.488 211 Q N 4.404 124.114 119.800 -0.151 0.000 2.293 211 Q HA 0.662 5.002 4.340 0.000 0.000 0.261 211 Q C -1.462 174.475 176.000 -0.105 0.000 0.960 211 Q CA -0.387 55.351 55.803 -0.109 0.000 0.882 211 Q CB 1.542 30.239 28.738 -0.068 0.000 1.275 211 Q HN 0.679 nan 8.270 nan 0.000 0.445 212 V N 4.438 124.277 119.914 -0.124 0.000 2.376 212 V HA 0.164 4.284 4.120 0.000 0.000 0.287 212 V C -0.560 175.460 176.094 -0.125 0.000 1.015 212 V CA -0.724 61.497 62.300 -0.132 0.000 0.834 212 V CB 1.477 33.197 31.823 -0.172 0.000 1.001 212 V HN 0.776 nan 8.190 nan 0.000 0.428 213 Q N 4.224 123.955 119.800 -0.116 0.000 2.293 213 Q HA 0.375 4.715 4.340 0.000 0.000 0.263 213 Q C -1.224 174.627 176.000 -0.249 0.000 1.002 213 Q CA 0.182 55.869 55.803 -0.194 0.000 0.910 213 Q CB 0.852 29.476 28.738 -0.190 0.000 1.185 213 Q HN 0.579 nan 8.270 nan 0.000 0.401 214 F N 4.802 124.482 119.950 -0.450 0.000 2.469 214 F HA 0.474 5.001 4.527 0.000 0.000 0.332 214 F C -1.646 173.845 175.800 -0.514 0.000 1.103 214 F CA -0.963 56.792 58.000 -0.408 0.000 0.979 214 F CB 0.940 39.772 39.000 -0.280 0.000 1.137 214 F HN 0.543 nan 8.300 nan 0.000 0.463 215 Y N 5.115 124.867 120.300 -0.913 0.000 2.369 215 Y HA 0.602 5.152 4.550 0.000 0.000 0.337 215 Y C 0.602 175.794 175.900 -1.180 0.000 0.961 215 Y CA -0.243 57.393 58.100 -0.773 0.000 1.186 215 Y CB 1.226 39.403 38.460 -0.472 0.000 1.139 215 Y HN 0.783 nan 8.280 nan 0.000 0.494 216 G N 2.100 110.432 108.800 -0.779 0.000 3.264 216 G HA2 0.509 4.469 3.960 0.000 0.000 0.168 216 G HA3 0.509 4.469 3.960 0.000 0.000 0.168 216 G C -0.687 174.066 174.900 -0.245 0.000 1.145 216 G CA -1.099 43.633 45.100 -0.613 0.000 0.855 216 G HN 0.439 nan 8.290 nan 0.000 0.629 217 L N 0.735 121.865 121.223 -0.155 0.000 2.482 217 L HA 0.340 4.680 4.340 0.000 0.000 0.273 217 L C 0.983 177.846 176.870 -0.011 0.000 1.228 217 L CA 0.008 54.833 54.840 -0.025 0.000 0.827 217 L CB 0.970 43.009 42.059 -0.033 0.000 1.099 217 L HN 0.408 nan 8.230 nan 0.000 0.494 218 S N -0.660 115.065 115.700 0.042 0.000 2.748 218 S HA 0.232 4.702 4.470 0.000 0.000 0.299 218 S C 0.868 175.489 174.600 0.034 0.000 1.119 218 S CA -0.693 57.527 58.200 0.033 0.000 0.997 218 S CB 1.032 64.264 63.200 0.053 0.000 1.223 218 S HN 0.633 nan 8.310 nan 0.000 0.541 219 E N 1.068 121.287 120.200 0.032 0.000 2.152 219 E HA -0.099 4.251 4.350 0.000 0.000 0.192 219 E C 1.482 178.114 176.600 0.054 0.000 0.983 219 E CA 0.745 57.168 56.400 0.038 0.000 0.818 219 E CB -0.734 28.983 29.700 0.029 0.000 0.758 219 E HN 0.506 nan 8.360 nan 0.000 0.467 220 N N 1.373 120.105 118.700 0.055 0.000 2.225 220 N HA -0.167 4.573 4.740 0.000 0.000 0.198 220 N C 0.039 175.596 175.510 0.078 0.000 0.959 220 N CA 1.828 54.915 53.050 0.062 0.000 0.915 220 N CB -0.164 38.365 38.487 0.070 0.000 1.072 220 N HN 0.176 nan 8.380 nan 0.000 0.620 221 D N 1.001 121.461 120.400 0.100 0.000 2.313 221 D HA 0.048 4.688 4.640 0.000 0.000 0.239 221 D C 0.189 176.581 176.300 0.153 0.000 1.142 221 D CA -0.083 53.999 54.000 0.137 0.000 0.847 221 D CB 0.593 41.500 40.800 0.179 0.000 1.082 221 D HN 0.383 nan 8.370 nan 0.000 0.480 222 E N 2.364 122.656 120.200 0.153 0.000 2.312 222 E HA 0.332 4.682 4.350 0.000 0.000 0.259 222 E C -0.580 176.188 176.600 0.280 0.000 1.122 222 E CA -0.819 55.688 56.400 0.179 0.000 0.922 222 E CB 2.098 31.867 29.700 0.115 0.000 1.109 222 E HN 0.472 nan 8.360 nan 0.000 0.442 223 W N 1.106 122.418 121.300 0.020 0.000 3.256 223 W HA 0.295 4.955 4.660 0.000 0.000 0.324 223 W C -1.127 175.397 176.519 0.008 0.000 1.196 223 W CA -0.493 56.860 57.345 0.015 0.000 1.206 223 W CB 2.213 31.679 29.460 0.011 0.000 1.385 223 W HN 0.674 nan 8.180 nan 0.000 0.522 224 T N 2.352 116.532 114.554 -0.622 0.000 3.186 224 T HA 0.035 4.385 4.350 0.000 0.000 0.292 224 T C 0.196 174.583 174.700 -0.522 0.000 0.915 224 T CA 0.092 61.937 62.100 -0.424 0.000 0.902 224 T CB 0.058 68.802 68.868 -0.207 0.000 1.192 224 T HN 0.551 nan 8.240 nan 0.000 0.563 225 Q N 0.932 120.167 119.800 -0.941 0.000 2.614 225 Q HA 0.059 4.399 4.340 0.000 0.000 0.244 225 Q C 0.503 176.393 176.000 -0.183 0.000 1.097 225 Q CA 0.971 56.454 55.803 -0.533 0.000 0.986 225 Q CB 0.681 29.061 28.738 -0.597 0.000 1.308 225 Q HN 0.273 nan 8.270 nan 0.000 0.546 226 D N 0.408 120.787 120.400 -0.035 0.000 2.183 226 D HA -0.081 4.559 4.640 0.000 0.000 0.203 226 D C 0.210 176.597 176.300 0.145 0.000 0.969 226 D CA 0.876 54.905 54.000 0.049 0.000 0.842 226 D CB -0.143 40.678 40.800 0.034 0.000 0.957 226 D HN 0.484 nan 8.370 nan 0.000 0.484 227 R N 0.856 121.481 120.500 0.210 0.000 2.726 227 R HA 0.513 4.853 4.340 0.000 0.000 0.272 227 R C 0.062 176.542 176.300 0.300 0.000 1.097 227 R CA -0.663 55.575 56.100 0.230 0.000 1.198 227 R CB 0.336 30.765 30.300 0.215 0.000 1.114 227 R HN -0.072 nan 8.270 nan 0.000 0.550 228 A N 1.526 124.421 122.820 0.126 0.000 2.477 228 A HA 0.103 4.423 4.320 0.000 0.000 0.246 228 A C -0.052 177.399 177.584 -0.223 0.000 1.078 228 A CA -0.419 51.622 52.037 0.006 0.000 0.770 228 A CB 0.079 19.060 19.000 -0.032 0.000 1.011 228 A HN 0.764 nan 8.150 nan 0.000 0.494 229 K N 3.472 123.565 120.400 -0.511 0.000 2.416 229 K HA 0.227 4.547 4.320 0.000 0.000 0.283 229 K C -2.473 173.711 176.600 -0.694 0.000 1.037 229 K CA -1.016 54.538 56.287 -1.222 0.000 0.995 229 K CB 0.379 32.163 32.500 -1.193 0.000 0.938 229 K HN 0.369 nan 8.250 nan 0.000 0.475 230 P HA -0.009 nan 4.420 nan 0.000 0.237 230 P C 0.048 177.275 177.300 -0.121 0.000 1.788 230 P CA -0.408 62.508 63.100 -0.307 0.000 1.061 230 P CB -0.047 31.488 31.700 -0.275 0.000 1.967 231 V N -0.324 119.515 119.914 -0.126 0.000 3.133 231 V HA 0.321 4.441 4.120 0.000 0.000 0.305 231 V C 0.616 176.714 176.094 0.008 0.000 1.084 231 V CA -0.442 61.813 62.300 -0.076 0.000 1.089 231 V CB -0.427 31.341 31.823 -0.091 0.000 1.073 231 V HN 0.215 nan 8.190 nan 0.000 0.477 232 T N 4.533 119.036 114.554 -0.086 0.000 2.819 232 T HA 0.241 4.591 4.350 0.000 0.000 0.282 232 T C 0.017 174.668 174.700 -0.083 0.000 1.013 232 T CA 0.946 62.958 62.100 -0.147 0.000 1.159 232 T CB -0.672 68.109 68.868 -0.145 0.000 1.007 232 T HN 1.135 nan 8.240 nan 0.000 0.514 233 Q N 2.208 121.965 119.800 -0.072 0.000 2.647 233 Q HA 0.447 4.787 4.340 0.000 0.000 0.283 233 Q C -1.846 174.100 176.000 -0.090 0.000 0.943 233 Q CA -0.999 54.765 55.803 -0.066 0.000 0.813 233 Q CB 1.062 29.782 28.738 -0.030 0.000 1.477 233 Q HN 0.534 nan 8.270 nan 0.000 0.393 234 I N 1.797 122.306 120.570 -0.102 0.000 2.385 234 I HA 0.458 4.628 4.170 0.000 0.000 0.294 234 I C -0.495 175.563 176.117 -0.099 0.000 0.988 234 I CA -1.127 60.106 61.300 -0.111 0.000 1.265 234 I CB 1.750 39.676 38.000 -0.123 0.000 1.388 234 I HN 0.390 nan 8.210 nan 0.000 0.480 235 V N 5.176 125.027 119.914 -0.106 0.000 2.487 235 V HA 0.459 4.579 4.120 0.000 0.000 0.298 235 V C -0.203 175.827 176.094 -0.106 0.000 1.028 235 V CA -0.390 61.850 62.300 -0.100 0.000 0.860 235 V CB 1.814 33.572 31.823 -0.107 0.000 0.991 235 V HN 0.871 nan 8.190 nan 0.000 0.427 236 S N 2.593 118.238 115.700 -0.092 0.000 2.599 236 S HA 0.977 5.448 4.470 0.000 0.000 0.294 236 S C -0.376 174.184 174.600 -0.066 0.000 1.094 236 S CA -0.668 57.474 58.200 -0.098 0.000 0.931 236 S CB 2.264 65.396 63.200 -0.112 0.000 1.093 236 S HN 1.224 nan 8.310 nan 0.000 0.488 237 A N 1.230 124.009 122.820 -0.068 0.000 2.498 237 A HA 0.838 5.158 4.320 0.000 0.000 0.298 237 A C -0.975 176.609 177.584 0.000 0.000 1.075 237 A CA -0.856 51.164 52.037 -0.028 0.000 0.714 237 A CB 1.421 20.392 19.000 -0.048 0.000 1.299 237 A HN 0.895 nan 8.150 nan 0.000 0.407 238 E N 0.396 120.633 120.200 0.061 0.000 2.393 238 E HA 0.812 5.162 4.350 0.000 0.000 0.273 238 E C -0.699 176.001 176.600 0.166 0.000 0.918 238 E CA -0.951 55.492 56.400 0.072 0.000 0.773 238 E CB 2.232 31.956 29.700 0.041 0.000 1.275 238 E HN 1.201 nan 8.360 nan 0.000 0.451 239 A N 1.248 124.190 122.820 0.203 0.000 2.527 239 A HA 0.690 5.010 4.320 0.000 0.000 0.293 239 A C -1.749 176.089 177.584 0.423 0.000 1.117 239 A CA -0.784 51.488 52.037 0.391 0.000 0.723 239 A CB 1.493 20.747 19.000 0.424 0.000 1.313 239 A HN 0.609 nan 8.150 nan 0.000 0.411 240 W N 0.256 121.782 121.300 0.376 0.000 2.864 240 W HA 0.530 5.190 4.660 0.000 0.000 0.343 240 W C 0.604 177.076 176.519 -0.079 0.000 1.109 240 W CA -0.456 57.036 57.345 0.245 0.000 1.192 240 W CB 1.905 31.411 29.460 0.076 0.000 1.426 240 W HN 1.176 nan 8.180 nan 0.000 0.529 241 G N 2.442 111.260 108.800 0.030 0.000 2.391 241 G HA2 0.083 4.043 3.960 0.000 0.000 0.234 241 G HA3 0.083 4.043 3.960 0.000 0.000 0.234 241 G C -0.238 174.321 174.900 -0.569 0.000 1.284 241 G CA -0.273 44.452 45.100 -0.625 0.000 0.873 241 G HN 0.226 nan 8.290 nan 0.000 0.549 242 R N 1.284 121.259 120.500 -0.875 0.000 2.265 242 R HA 0.440 4.780 4.340 0.000 0.000 0.328 242 R C 0.345 176.496 176.300 -0.249 0.000 0.969 242 R CA -0.453 55.441 56.100 -0.343 0.000 0.832 242 R CB 1.457 31.716 30.300 -0.069 0.000 1.139 242 R HN 0.658 nan 8.270 nan 0.000 0.457 243 A N 3.421 126.158 122.820 -0.138 0.000 2.462 243 A HA 0.103 4.423 4.320 0.000 0.000 0.243 243 A C 0.354 177.927 177.584 -0.019 0.000 1.076 243 A CA -0.356 51.636 52.037 -0.074 0.000 0.773 243 A CB 0.189 19.156 19.000 -0.056 0.000 1.010 243 A HN 0.746 nan 8.150 nan 0.000 0.493 244 D N 0.000 120.406 120.400 0.010 0.000 6.856 244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 244 D CA 0.000 54.022 54.000 0.036 0.000 0.868 244 D CB 0.000 40.835 40.800 0.058 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683