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 1yl3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEATIYDXXX NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHX XXXXXXXXRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD XXXXXXXXXX XXXXXXXVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRXX XXXXXXXXXX XXXXXXXXXX XXLFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPXXXXG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 E N 2.059 122.257 120.200 -0.003 0.000 2.910 2 E HA 0.145 4.495 4.350 -0.000 0.000 0.235 2 E C -0.192 176.401 176.600 -0.011 0.000 1.117 2 E CA 0.377 56.776 56.400 -0.001 0.000 0.944 2 E CB -0.746 28.959 29.700 0.008 0.000 1.067 2 E HN 0.482 nan 8.360 nan 0.000 0.445 3 A N 3.103 125.907 122.820 -0.025 0.000 2.838 3 A HA 0.144 4.464 4.320 -0.000 0.000 0.337 3 A C 0.464 178.030 177.584 -0.030 0.000 1.383 3 A CA -0.781 51.226 52.037 -0.050 0.000 0.985 3 A CB 0.016 18.967 19.000 -0.081 0.000 1.157 3 A HN 0.359 nan 8.150 nan 0.000 0.497 4 T N 0.558 115.114 114.554 0.004 0.000 2.792 4 T HA 0.321 4.671 4.350 -0.000 0.000 0.286 4 T C 0.129 174.865 174.700 0.061 0.000 0.970 4 T CA 0.154 62.281 62.100 0.045 0.000 1.187 4 T CB -0.508 68.412 68.868 0.086 0.000 0.915 4 T HN 0.355 nan 8.240 nan 0.000 0.529 5 I N 4.901 125.508 120.570 0.061 0.000 2.396 5 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 5 I C 0.743 177.001 176.117 0.236 0.000 1.056 5 I CA -1.047 60.295 61.300 0.070 0.000 1.365 5 I CB 0.225 38.254 38.000 0.049 0.000 1.407 5 I HN 0.586 nan 8.210 nan 0.000 0.509 6 Y N 4.208 124.550 120.300 0.070 0.000 2.131 6 Y HA -0.177 4.373 4.550 -0.000 0.000 0.372 6 Y C 1.172 177.176 175.900 0.173 0.000 1.225 6 Y CA 0.453 58.618 58.100 0.108 0.000 1.622 6 Y CB -0.185 38.332 38.460 0.096 0.000 1.359 6 Y HN 0.711 nan 8.280 nan 0.000 0.765 12 T N 0.228 114.813 114.554 0.051 0.000 2.814 12 T HA -0.197 4.153 4.350 -0.000 0.000 0.264 12 T C 0.354 175.080 174.700 0.043 0.000 1.050 12 T CA 1.702 63.825 62.100 0.039 0.000 1.147 12 T CB -0.866 68.019 68.868 0.029 0.000 0.833 12 T HN 0.289 nan 8.240 nan 0.000 0.498 13 D N 1.412 121.847 120.400 0.057 0.000 2.361 13 D HA 0.500 5.140 4.640 -0.000 0.000 0.239 13 D C 1.204 177.538 176.300 0.056 0.000 1.200 13 D CA 0.811 54.844 54.000 0.055 0.000 0.915 13 D CB 0.016 40.858 40.800 0.071 0.000 1.170 13 D HN 0.478 nan 8.370 nan 0.000 0.444 14 G N 0.036 108.861 108.800 0.042 0.000 2.939 14 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.257 14 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.257 14 G C -0.278 174.642 174.900 0.033 0.000 1.259 14 G CA -0.246 44.873 45.100 0.033 0.000 0.928 14 G HN 0.473 nan 8.290 nan 0.000 0.615 15 E N -1.735 118.476 120.200 0.019 0.000 2.227 15 E HA 0.548 4.898 4.350 -0.000 0.000 0.268 15 E C -0.704 175.893 176.600 -0.004 0.000 0.907 15 E CA -0.718 55.688 56.400 0.010 0.000 0.786 15 E CB 2.482 32.188 29.700 0.009 0.000 1.191 15 E HN 0.201 nan 8.360 nan 0.000 0.411 16 V N 1.298 121.202 119.914 -0.017 0.000 3.126 16 V HA 0.237 4.357 4.120 -0.000 0.000 0.314 16 V C -0.863 175.207 176.094 -0.040 0.000 1.138 16 V CA -0.934 61.346 62.300 -0.032 0.000 1.034 16 V CB 2.287 34.081 31.823 -0.048 0.000 1.075 16 V HN 0.766 nan 8.190 nan 0.000 0.442 17 D N 1.512 121.884 120.400 -0.046 0.000 2.177 17 D HA 0.358 4.998 4.640 -0.000 0.000 0.247 17 D C -0.488 175.771 176.300 -0.069 0.000 1.063 17 D CA -0.487 53.485 54.000 -0.046 0.000 0.867 17 D CB 1.504 42.284 40.800 -0.033 0.000 1.168 17 D HN 0.384 nan 8.370 nan 0.000 0.445 18 L N 2.318 123.504 121.223 -0.062 0.000 2.456 18 L HA 0.251 4.591 4.340 -0.000 0.000 0.277 18 L C -1.732 175.112 176.870 -0.044 0.000 1.124 18 L CA -1.489 53.306 54.840 -0.075 0.000 0.880 18 L CB -0.018 42.017 42.059 -0.040 0.000 1.192 18 L HN 0.211 nan 8.230 nan 0.000 0.463 19 P HA 0.078 nan 4.420 nan 0.000 0.274 19 P C -0.163 177.156 177.300 0.031 0.000 1.237 19 P CA -0.483 62.609 63.100 -0.013 0.000 0.793 19 P CB 1.153 32.838 31.700 -0.024 0.000 0.977 20 D N 0.603 121.019 120.400 0.027 0.000 2.133 20 D HA -0.153 4.487 4.640 -0.000 0.000 0.192 20 D C 1.812 178.146 176.300 0.057 0.000 1.001 20 D CA 1.585 55.605 54.000 0.034 0.000 0.844 20 D CB -0.842 39.970 40.800 0.020 0.000 0.944 20 D HN 0.158 nan 8.370 nan 0.000 0.447 21 V N 1.143 121.099 119.914 0.070 0.000 2.244 21 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 21 V C 2.324 178.501 176.094 0.137 0.000 1.038 21 V CA 1.964 64.320 62.300 0.095 0.000 1.026 21 V CB -1.369 30.532 31.823 0.129 0.000 0.660 21 V HN -0.032 nan 8.190 nan 0.000 0.472 22 F N 1.085 121.010 119.950 -0.042 0.000 2.120 22 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 22 F C 2.512 178.293 175.800 -0.032 0.000 1.095 22 F CA 1.934 59.907 58.000 -0.045 0.000 1.249 22 F CB -0.722 38.243 39.000 -0.060 0.000 0.995 22 F HN 0.284 nan 8.300 nan 0.000 0.480 23 E N -0.116 120.186 120.200 0.171 0.000 2.054 23 E HA -0.299 4.051 4.350 -0.000 0.000 0.225 23 E C 1.298 177.925 176.600 0.046 0.000 1.048 23 E CA 2.031 58.482 56.400 0.086 0.000 0.899 23 E CB -1.034 28.698 29.700 0.054 0.000 0.801 23 E HN 0.479 nan 8.360 nan 0.000 0.495 24 T N -0.502 114.068 114.554 0.027 0.000 2.191 24 T HA -0.213 4.137 4.350 -0.000 0.000 0.432 24 T C -1.408 173.291 174.700 -0.001 0.000 0.873 24 T CA 1.395 63.498 62.100 0.005 0.000 1.143 24 T CB -1.333 67.528 68.868 -0.011 0.000 1.007 24 T HN 0.243 nan 8.240 nan 0.000 0.525 25 P HA 0.530 nan 4.420 nan 0.000 0.295 25 P C -0.380 176.908 177.300 -0.020 0.000 1.274 25 P CA 0.307 63.401 63.100 -0.011 0.000 0.943 25 P CB 0.416 32.111 31.700 -0.008 0.000 1.462 26 V N 0.148 120.043 119.914 -0.033 0.000 3.167 26 V HA -0.107 4.013 4.120 -0.000 0.000 0.458 26 V C -0.721 175.352 176.094 -0.035 0.000 0.682 26 V CA -0.425 61.851 62.300 -0.041 0.000 1.996 26 V CB -0.584 31.219 31.823 -0.034 0.000 2.467 26 V HN 0.222 nan 8.190 nan 0.000 0.494 27 R N 2.568 123.042 120.500 -0.042 0.000 2.547 27 R HA 0.486 4.826 4.340 -0.000 0.000 0.280 27 R C 0.931 177.212 176.300 -0.031 0.000 1.630 27 R CA 0.034 56.113 56.100 -0.034 0.000 1.470 27 R CB 1.457 31.736 30.300 -0.035 0.000 1.178 27 R HN 0.764 nan 8.270 nan 0.000 0.591 28 S N 1.445 117.130 115.700 -0.025 0.000 2.378 28 S HA -0.216 4.254 4.470 -0.000 0.000 0.221 28 S C 1.293 175.881 174.600 -0.019 0.000 1.037 28 S CA 1.407 59.594 58.200 -0.021 0.000 1.069 28 S CB -0.072 63.118 63.200 -0.016 0.000 1.006 28 S HN 0.545 nan 8.310 nan 0.000 0.423 29 D N 1.400 121.790 120.400 -0.016 0.000 2.248 29 D HA -0.176 4.464 4.640 -0.000 0.000 0.189 29 D C 1.934 178.225 176.300 -0.016 0.000 1.011 29 D CA 1.261 55.253 54.000 -0.014 0.000 0.868 29 D CB -0.486 40.306 40.800 -0.013 0.000 0.931 29 D HN 0.272 nan 8.370 nan 0.000 0.449 30 L N 0.557 121.769 121.223 -0.019 0.000 1.961 30 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 30 L C 2.772 179.628 176.870 -0.023 0.000 1.072 30 L CA 1.054 55.881 54.840 -0.021 0.000 0.749 30 L CB -0.839 41.205 42.059 -0.026 0.000 0.889 30 L HN 0.091 nan 8.230 nan 0.000 0.432 31 I N 0.390 120.944 120.570 -0.028 0.000 2.130 31 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 31 I C 2.686 178.791 176.117 -0.019 0.000 1.023 31 I CA 1.897 63.181 61.300 -0.028 0.000 1.293 31 I CB -1.441 36.541 38.000 -0.029 0.000 1.001 31 I HN 0.366 nan 8.210 nan 0.000 0.407 32 G N 0.826 109.617 108.800 -0.016 0.000 2.514 32 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 32 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 32 G C 1.650 176.544 174.900 -0.010 0.000 1.198 32 G CA 1.015 46.108 45.100 -0.011 0.000 0.780 32 G HN 0.313 nan 8.290 nan 0.000 0.565 33 K N 0.647 121.041 120.400 -0.011 0.000 2.030 33 K HA -0.296 4.024 4.320 -0.000 0.000 0.222 33 K C 2.921 179.516 176.600 -0.009 0.000 1.056 33 K CA 1.593 57.874 56.287 -0.010 0.000 0.957 33 K CB -0.772 31.721 32.500 -0.012 0.000 0.727 33 K HN 0.290 nan 8.250 nan 0.000 0.452 34 A N 1.255 124.068 122.820 -0.012 0.000 1.873 34 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 34 A C 2.418 179.999 177.584 -0.005 0.000 1.269 34 A CA 3.037 55.068 52.037 -0.010 0.000 0.671 34 A CB -1.314 17.677 19.000 -0.015 0.000 0.842 34 A HN 0.149 nan 8.150 nan 0.000 0.460 35 V N 1.352 121.263 119.914 -0.005 0.000 2.230 35 V HA -0.446 3.674 4.120 -0.000 0.000 0.256 35 V C 2.692 178.785 176.094 -0.000 0.000 1.064 35 V CA 2.816 65.115 62.300 -0.001 0.000 1.050 35 V CB -1.431 30.391 31.823 -0.002 0.000 0.666 35 V HN 0.687 nan 8.190 nan 0.000 0.457 36 R N 1.475 121.974 120.500 -0.002 0.000 2.132 36 R HA -0.257 4.083 4.340 -0.000 0.000 0.233 36 R C 2.464 178.763 176.300 -0.001 0.000 1.125 36 R CA 2.031 58.130 56.100 -0.002 0.000 0.914 36 R CB -1.882 28.416 30.300 -0.003 0.000 0.845 36 R HN 0.558 nan 8.270 nan 0.000 0.431 37 A N 1.958 124.776 122.820 -0.002 0.000 1.957 37 A HA -0.308 4.012 4.320 -0.000 0.000 0.224 37 A C 2.536 180.120 177.584 0.000 0.000 1.287 37 A CA 3.181 55.217 52.037 -0.002 0.000 0.682 37 A CB -1.091 17.908 19.000 -0.002 0.000 0.833 37 A HN 0.601 nan 8.150 nan 0.000 0.482 38 A N -1.066 121.755 122.820 0.002 0.000 1.830 38 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 38 A C 1.995 179.581 177.584 0.005 0.000 1.218 38 A CA 2.292 54.332 52.037 0.005 0.000 0.628 38 A CB -1.018 17.986 19.000 0.007 0.000 0.860 38 A HN 0.591 nan 8.150 nan 0.000 0.454 39 Q N 0.488 120.291 119.800 0.005 0.000 2.173 39 Q HA -0.107 4.233 4.340 -0.000 0.000 0.208 39 Q C 2.062 178.065 176.000 0.004 0.000 0.989 39 Q CA 2.034 57.840 55.803 0.006 0.000 0.872 39 Q CB -1.349 27.392 28.738 0.006 0.000 0.909 39 Q HN 0.672 nan 8.270 nan 0.000 0.420 40 A N 1.784 124.605 122.820 0.002 0.000 1.863 40 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 40 A C 2.000 179.582 177.584 -0.002 0.000 1.233 40 A CA 2.182 54.219 52.037 -0.000 0.000 0.655 40 A CB -1.024 17.975 19.000 -0.001 0.000 0.839 40 A HN 0.451 nan 8.150 nan 0.000 0.454 41 N N -1.075 117.624 118.700 -0.002 0.000 2.453 41 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 41 N C 1.806 177.313 175.510 -0.004 0.000 1.041 41 N CA 1.002 54.049 53.050 -0.004 0.000 0.900 41 N CB -0.335 38.151 38.487 -0.003 0.000 0.961 41 N HN 0.546 nan 8.380 nan 0.000 0.443 42 R N 1.044 121.544 120.500 -0.000 0.000 2.057 42 R HA 0.048 4.388 4.340 -0.000 0.000 0.229 42 R C 0.806 177.106 176.300 -0.001 0.000 1.136 42 R CA 0.726 56.827 56.100 0.001 0.000 0.952 42 R CB 0.130 30.433 30.300 0.005 0.000 0.848 42 R HN 0.131 nan 8.270 nan 0.000 0.430 43 K N 0.067 120.468 120.400 0.001 0.000 2.148 43 K HA -0.264 4.056 4.320 -0.000 0.000 0.248 43 K C 0.656 177.249 176.600 -0.011 0.000 1.050 43 K CA 1.272 57.560 56.287 0.002 0.000 0.761 43 K CB 0.071 32.572 32.500 0.002 0.000 1.035 43 K HN 0.195 nan 8.250 nan 0.000 0.544 44 Q N -0.562 119.226 119.800 -0.020 0.000 3.069 44 Q HA 0.226 4.566 4.340 -0.000 0.000 0.228 44 Q C -1.294 174.628 176.000 -0.131 0.000 1.131 44 Q CA -0.464 55.299 55.803 -0.067 0.000 0.454 44 Q CB 1.359 30.065 28.738 -0.053 0.000 5.178 44 Q HN 0.714 nan 8.270 nan 0.000 0.289 45 D N -1.668 118.553 120.400 -0.299 0.000 2.694 45 D HA 0.484 5.124 4.640 -0.000 0.000 0.260 45 D C -1.728 174.009 176.300 -0.938 0.000 1.250 45 D CA -0.615 53.157 54.000 -0.380 0.000 0.763 45 D CB 0.979 41.620 40.800 -0.265 0.000 1.311 45 D HN 0.265 nan 8.370 nan 0.000 0.420 46 Y N -0.995 119.304 120.300 -0.000 0.000 2.615 46 Y HA 0.765 5.315 4.550 -0.000 0.000 0.341 46 Y C 0.162 176.061 175.900 -0.002 0.000 1.089 46 Y CA -0.666 57.434 58.100 -0.001 0.000 1.049 46 Y CB 2.972 41.433 38.460 0.002 0.000 1.296 46 Y HN 0.724 nan 8.280 nan 0.000 0.470 47 G N 0.162 109.130 108.800 0.281 0.000 2.698 47 G HA2 0.459 4.419 3.960 -0.000 0.000 0.293 47 G HA3 0.459 4.419 3.960 -0.000 0.000 0.293 47 G C -1.750 173.215 174.900 0.108 0.000 1.437 47 G CA -0.928 44.251 45.100 0.132 0.000 0.852 47 G HN 0.624 nan 8.290 nan 0.000 0.499 48 S N 0.629 116.362 115.700 0.056 0.000 2.448 48 S HA 0.404 4.874 4.470 -0.000 0.000 0.320 48 S C -0.216 174.395 174.600 0.018 0.000 1.071 48 S CA -0.529 57.691 58.200 0.033 0.000 1.113 48 S CB 1.317 64.527 63.200 0.018 0.000 0.972 48 S HN 0.664 nan 8.310 nan 0.000 0.465 49 D N 3.361 123.775 120.400 0.023 0.000 5.247 49 D HA -0.143 4.497 4.640 -0.000 0.000 0.184 49 D C 1.218 177.523 176.300 0.009 0.000 1.197 49 D CA 0.935 54.947 54.000 0.020 0.000 0.747 49 D CB 0.383 41.214 40.800 0.051 0.000 1.304 49 D HN 0.783 nan 8.370 nan 0.000 0.732 50 E N 3.094 123.268 120.200 -0.044 0.000 2.033 50 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 50 E C 1.655 178.274 176.600 0.033 0.000 1.011 50 E CA 1.273 57.637 56.400 -0.060 0.000 0.815 50 E CB -0.391 29.200 29.700 -0.182 0.000 0.755 50 E HN 0.725 nan 8.360 nan 0.000 0.451 51 Y N 1.150 121.449 120.300 -0.001 0.000 2.014 51 Y HA -0.330 4.220 4.550 -0.000 0.000 0.270 51 Y C 2.888 178.785 175.900 -0.006 0.000 1.145 51 Y CA 0.479 58.578 58.100 -0.003 0.000 1.106 51 Y CB -0.444 38.016 38.460 -0.000 0.000 0.968 51 Y HN 0.139 nan 8.280 nan 0.000 0.484 52 A N 0.474 123.404 122.820 0.184 0.000 1.915 52 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 52 A C 2.395 180.015 177.584 0.061 0.000 1.198 52 A CA 2.289 54.379 52.037 0.088 0.000 0.647 52 A CB -1.730 17.308 19.000 0.063 0.000 0.825 52 A HN 0.603 nan 8.150 nan 0.000 0.456 53 G N -1.545 107.288 108.800 0.055 0.000 2.448 53 G HA2 0.143 4.103 3.960 -0.000 0.000 0.219 53 G HA3 0.143 4.103 3.960 -0.000 0.000 0.219 53 G C 0.832 175.748 174.900 0.026 0.000 1.127 53 G CA 1.276 46.392 45.100 0.027 0.000 0.766 53 G HN 0.594 nan 8.290 nan 0.000 0.552 54 L N -0.735 120.521 121.223 0.055 0.000 3.556 54 L HA 0.294 4.634 4.340 -0.000 0.000 0.346 54 L C 1.703 178.618 176.870 0.075 0.000 1.340 54 L CA -0.278 54.591 54.840 0.048 0.000 0.962 54 L CB 0.279 42.358 42.059 0.033 0.000 1.384 54 L HN 0.150 nan 8.230 nan 0.000 0.615 55 R N -0.362 120.191 120.500 0.088 0.000 2.070 55 R HA 0.076 4.416 4.340 -0.000 0.000 0.227 55 R C 1.068 177.352 176.300 -0.026 0.000 1.147 55 R CA 1.293 57.420 56.100 0.045 0.000 0.924 55 R CB -1.428 28.882 30.300 0.016 0.000 0.827 55 R HN 0.227 nan 8.270 nan 0.000 0.431 56 T N 0.664 115.202 114.554 -0.027 0.000 3.193 56 T HA 0.058 4.408 4.350 -0.000 0.000 0.407 56 T C -1.645 173.036 174.700 -0.031 0.000 1.146 56 T CA -0.529 61.549 62.100 -0.038 0.000 1.085 56 T CB -0.104 68.745 68.868 -0.032 0.000 1.424 56 T HN 0.313 nan 8.240 nan 0.000 0.521 57 P HA 0.372 nan 4.420 nan 0.000 0.300 57 P C -0.231 177.040 177.300 -0.047 0.000 1.397 57 P CA -0.005 63.076 63.100 -0.031 0.000 1.127 57 P CB -0.221 31.466 31.700 -0.022 0.000 1.572 58 A N 1.664 124.441 122.820 -0.073 0.000 1.924 58 A HA -0.149 4.171 4.320 -0.000 0.000 0.337 58 A C 0.310 177.791 177.584 -0.172 0.000 0.749 58 A CA 0.917 52.871 52.037 -0.139 0.000 1.513 58 A CB -0.637 18.284 19.000 -0.133 0.000 0.617 58 A HN 0.168 nan 8.150 nan 0.000 0.212 59 E N 2.862 122.897 120.200 -0.275 0.000 2.282 59 E HA 0.212 4.562 4.350 -0.000 0.000 0.247 59 E C -0.073 176.102 176.600 -0.709 0.000 1.113 59 E CA -0.128 56.118 56.400 -0.256 0.000 1.095 59 E CB 0.222 29.988 29.700 0.110 0.000 1.328 59 E HN 0.480 nan 8.360 nan 0.000 0.463 60 S N 1.891 117.319 115.700 -0.452 0.000 3.638 60 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 60 S C 0.371 174.867 174.600 -0.174 0.000 1.069 60 S CA -0.224 57.725 58.200 -0.418 0.000 1.170 60 S CB -1.268 61.864 63.200 -0.114 0.000 1.603 60 S HN 0.411 nan 8.310 nan 0.000 0.518 61 F N 2.256 122.169 119.950 -0.062 0.000 1.953 61 F HA -0.259 4.268 4.527 -0.000 0.000 0.232 61 F C 2.010 177.825 175.800 0.024 0.000 1.168 61 F CA -0.100 57.889 58.000 -0.018 0.000 0.740 61 F CB -1.759 37.220 39.000 -0.036 0.000 0.978 61 F HN 0.756 nan 8.300 nan 0.000 0.511 62 G N 1.299 110.214 108.800 0.192 0.000 2.674 62 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.367 62 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.367 62 G C 0.364 175.327 174.900 0.106 0.000 1.087 62 G CA 1.042 46.215 45.100 0.121 0.000 0.898 62 G HN 0.706 nan 8.290 nan 0.000 0.652 63 S N -3.530 112.225 115.700 0.092 0.000 2.647 63 S HA 0.522 4.992 4.470 -0.000 0.000 0.276 63 S C 1.250 175.884 174.600 0.056 0.000 1.184 63 S CA 0.873 59.117 58.200 0.073 0.000 1.025 63 S CB 0.388 63.620 63.200 0.053 0.000 1.238 63 S HN 2.473 nan 8.310 nan 0.000 0.472 64 G N 1.816 110.641 108.800 0.042 0.000 2.542 64 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.251 64 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.251 64 G C 0.899 175.816 174.900 0.029 0.000 1.016 64 G CA 1.713 46.831 45.100 0.030 0.000 0.646 64 G HN 0.946 nan 8.290 nan 0.000 0.553 65 R N 1.410 121.933 120.500 0.038 0.000 2.307 65 R HA 0.383 4.723 4.340 -0.000 0.000 0.199 65 R C 1.375 177.695 176.300 0.034 0.000 1.000 65 R CA 1.171 57.289 56.100 0.031 0.000 1.023 65 R CB -0.395 29.922 30.300 0.029 0.000 0.908 65 R HN 1.770 nan 8.270 nan 0.000 0.473 66 G N 0.927 109.753 108.800 0.044 0.000 2.756 66 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.272 66 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.272 66 G C -0.723 174.217 174.900 0.067 0.000 1.128 66 G CA 0.148 45.274 45.100 0.044 0.000 1.145 66 G HN 0.495 nan 8.290 nan 0.000 0.545 67 Q N -1.684 118.170 119.800 0.090 0.000 2.725 67 Q HA 0.711 5.051 4.340 -0.000 0.000 0.340 67 Q C -1.031 175.046 176.000 0.129 0.000 0.715 67 Q CA -0.474 55.412 55.803 0.139 0.000 0.951 67 Q CB 1.115 29.979 28.738 0.211 0.000 1.256 67 Q HN 2.041 nan 8.270 nan 0.000 0.495 68 A N 0.855 123.793 122.820 0.196 0.000 2.498 68 A HA 0.662 4.982 4.320 -0.000 0.000 0.305 68 A C -1.887 175.658 177.584 -0.064 0.000 1.031 68 A CA -0.243 51.840 52.037 0.078 0.000 0.998 68 A CB 0.394 19.377 19.000 -0.029 0.000 1.429 68 A HN 0.686 nan 8.150 nan 0.000 0.387 80 V N 1.563 121.466 119.914 -0.018 0.000 3.463 80 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 80 V C -2.184 173.908 176.094 -0.003 0.000 1.097 80 V CA -1.966 60.331 62.300 -0.005 0.000 1.003 80 V CB 1.709 33.537 31.823 0.007 0.000 1.229 80 V HN -0.066 nan 8.190 nan 0.000 0.444 81 P HA 0.203 nan 4.420 nan 0.000 0.276 81 P C -0.679 176.619 177.300 -0.003 0.000 1.235 81 P CA 0.244 63.336 63.100 -0.014 0.000 0.772 81 P CB 0.296 31.983 31.700 -0.023 0.000 0.871 82 Q N 1.845 121.642 119.800 -0.005 0.000 2.416 82 Q HA -0.137 4.203 4.340 -0.000 0.000 0.281 82 Q C -0.853 175.159 176.000 0.019 0.000 1.028 82 Q CA 0.959 56.765 55.803 0.005 0.000 0.950 82 Q CB -2.336 26.405 28.738 0.004 0.000 1.191 82 Q HN 0.400 nan 8.270 nan 0.000 0.546 83 A N -0.107 122.724 122.820 0.019 0.000 1.989 83 A HA 0.737 5.057 4.320 -0.000 0.000 0.201 83 A C 0.620 178.214 177.584 0.016 0.000 1.720 83 A CA 1.410 53.464 52.037 0.027 0.000 0.956 83 A CB 0.798 19.816 19.000 0.030 0.000 1.094 83 A HN 1.101 nan 8.150 nan 0.000 0.561 84 V N -4.790 115.129 119.914 0.008 0.000 3.218 84 V HA 0.364 4.484 4.120 -0.000 0.000 0.266 84 V C -0.174 175.921 176.094 0.002 0.000 1.831 84 V CA -0.636 61.668 62.300 0.005 0.000 0.997 84 V CB 0.773 32.601 31.823 0.008 0.000 1.324 84 V HN 0.520 nan 8.190 nan 0.000 0.469 85 K N -0.837 119.564 120.400 0.002 0.000 2.947 85 K HA -0.155 4.165 4.320 -0.000 0.000 0.279 85 K C 0.455 177.055 176.600 0.001 0.000 1.052 85 K CA 2.145 58.433 56.287 0.002 0.000 0.838 85 K CB -2.021 30.481 32.500 0.003 0.000 1.230 85 K HN 1.968 nan 8.250 nan 0.000 0.436 86 G N -2.417 106.381 108.800 -0.003 0.000 2.866 86 G HA2 0.710 4.670 3.960 -0.000 0.000 0.289 86 G HA3 0.710 4.670 3.960 -0.000 0.000 0.289 86 G C -0.317 174.573 174.900 -0.016 0.000 1.396 86 G CA -0.305 44.792 45.100 -0.004 0.000 0.848 86 G HN 0.098 nan 8.290 nan 0.000 0.515 87 R N -1.727 118.762 120.500 -0.019 0.000 1.187 87 R HA -0.247 4.093 4.340 -0.000 0.000 0.020 87 R C 1.607 177.870 176.300 -0.063 0.000 0.960 87 R CA 1.712 57.790 56.100 -0.037 0.000 1.987 87 R CB -1.855 28.419 30.300 -0.043 0.000 0.137 87 R HN 1.460 nan 8.270 nan 0.000 0.732 88 S N -2.963 112.690 115.700 -0.079 0.000 4.159 88 S HA -0.049 4.421 4.470 -0.000 0.000 0.612 88 S C 0.709 175.163 174.600 -0.245 0.000 1.866 88 S CA 1.838 59.971 58.200 -0.112 0.000 4.249 88 S CB -1.747 61.398 63.200 -0.090 0.000 0.202 88 S HN 1.763 nan 8.310 nan 0.000 0.455 89 A N -0.093 122.500 122.820 -0.378 0.000 3.355 89 A HA 0.236 4.556 4.320 -0.000 0.000 0.195 89 A C 0.140 177.108 177.584 -1.026 0.000 0.929 89 A CA 1.357 52.939 52.037 -0.758 0.000 2.264 89 A CB -0.821 17.555 19.000 -1.040 0.000 0.451 89 A HN 2.113 nan 8.150 nan 0.000 0.562 90 H N -2.175 116.900 119.070 0.008 0.000 4.347 90 H HA 0.281 4.837 4.556 -0.000 0.000 0.265 90 H C -2.118 173.216 175.328 0.010 0.000 1.040 90 H CA -0.520 55.532 56.048 0.007 0.000 1.225 90 H CB -2.137 27.628 29.762 0.005 0.000 3.723 90 H HN 0.513 nan 8.280 nan 0.000 0.652 91 P HA -0.055 nan 4.420 nan 0.000 0.277 91 P C -2.024 175.321 177.300 0.075 0.000 1.276 91 P CA -0.506 62.629 63.100 0.059 0.000 0.870 91 P CB 0.166 31.872 31.700 0.010 0.000 0.921 92 P HA 0.075 nan 4.420 nan 0.000 0.252 92 P C -0.182 177.153 177.300 0.058 0.000 1.694 92 P CA 0.172 63.322 63.100 0.083 0.000 1.163 92 P CB -0.439 31.338 31.700 0.128 0.000 1.934 93 K N 1.322 121.745 120.400 0.038 0.000 2.405 93 K HA -0.034 4.286 4.320 -0.000 0.000 0.276 93 K C 1.754 178.351 176.600 -0.005 0.000 1.099 93 K CA 0.272 56.568 56.287 0.015 0.000 1.120 93 K CB 0.065 32.571 32.500 0.011 0.000 0.877 93 K HN 0.286 nan 8.250 nan 0.000 0.472 94 T N 2.231 116.777 114.554 -0.013 0.000 2.822 94 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 94 T C 0.469 175.138 174.700 -0.051 0.000 1.064 94 T CA 1.242 63.310 62.100 -0.052 0.000 1.131 94 T CB 0.033 68.872 68.868 -0.049 0.000 0.858 94 T HN 0.506 nan 8.240 nan 0.000 0.483 95 E N 1.849 122.031 120.200 -0.031 0.000 2.148 95 E HA 0.190 4.540 4.350 -0.000 0.000 0.308 95 E C -0.647 175.942 176.600 -0.018 0.000 1.278 95 E CA 0.112 56.496 56.400 -0.026 0.000 1.368 95 E CB 0.105 29.792 29.700 -0.021 0.000 1.229 95 E HN 0.470 nan 8.360 nan 0.000 0.494 96 K N 1.752 122.137 120.400 -0.025 0.000 2.651 96 K HA 0.120 4.440 4.320 -0.000 0.000 0.259 96 K C -1.360 175.225 176.600 -0.026 0.000 1.017 96 K CA -0.616 55.661 56.287 -0.018 0.000 0.897 96 K CB 1.492 33.987 32.500 -0.008 0.000 1.262 96 K HN 0.082 nan 8.250 nan 0.000 0.460 97 D N 4.539 124.926 120.400 -0.021 0.000 2.479 97 D HA -0.040 4.600 4.640 -0.000 0.000 0.253 97 D C 1.083 177.370 176.300 -0.022 0.000 1.278 97 D CA 0.206 54.192 54.000 -0.023 0.000 1.145 97 D CB 0.491 41.280 40.800 -0.017 0.000 1.118 97 D HN 0.298 nan 8.370 nan 0.000 0.513 98 R N 1.001 121.483 120.500 -0.029 0.000 2.133 98 R HA -0.140 4.200 4.340 -0.000 0.000 0.247 98 R C 1.449 177.737 176.300 -0.019 0.000 1.151 98 R CA 0.376 56.460 56.100 -0.027 0.000 0.971 98 R CB -1.383 28.892 30.300 -0.042 0.000 0.866 98 R HN 0.442 nan 8.270 nan 0.000 0.447 99 S N 0.355 116.043 115.700 -0.019 0.000 2.954 99 S HA -0.036 4.434 4.470 -0.000 0.000 0.255 99 S C 1.192 175.785 174.600 -0.010 0.000 1.459 99 S CA 0.326 58.518 58.200 -0.014 0.000 1.009 99 S CB 0.300 63.492 63.200 -0.013 0.000 0.900 99 S HN 0.398 nan 8.310 nan 0.000 0.544 100 L N -1.670 119.549 121.223 -0.008 0.000 4.914 100 L HA 0.174 4.514 4.340 -0.000 0.000 0.494 100 L C -1.035 175.832 176.870 -0.005 0.000 0.929 100 L CA -0.391 54.445 54.840 -0.006 0.000 1.912 100 L CB -0.096 41.960 42.059 -0.005 0.000 1.710 100 L HN 0.579 nan 8.230 nan 0.000 0.601 101 D N 2.065 122.462 120.400 -0.005 0.000 7.447 101 D HA -0.189 4.451 4.640 -0.000 0.000 0.144 101 D C 1.081 177.379 176.300 -0.004 0.000 1.224 101 D CA 0.760 54.758 54.000 -0.004 0.000 0.817 101 D CB 0.342 41.139 40.800 -0.004 0.000 1.592 101 D HN 0.226 nan 8.370 nan 0.000 0.920 102 L N 2.177 123.398 121.223 -0.004 0.000 1.871 102 L HA -0.122 4.218 4.340 -0.000 0.000 0.229 102 L C 0.586 177.453 176.870 -0.005 0.000 1.092 102 L CA 1.187 56.024 54.840 -0.005 0.000 0.815 102 L CB 0.030 42.086 42.059 -0.005 0.000 0.891 102 L HN 0.490 nan 8.230 nan 0.000 0.428 103 N N -1.596 117.101 118.700 -0.005 0.000 4.383 103 N HA 0.025 4.765 4.740 -0.000 0.000 0.183 103 N C -0.468 175.039 175.510 -0.004 0.000 1.040 103 N CA -0.303 52.744 53.050 -0.004 0.000 1.126 103 N CB 0.669 39.153 38.487 -0.005 0.000 1.593 103 N HN 0.176 nan 8.380 nan 0.000 0.856 104 D N 1.689 122.088 120.400 -0.003 0.000 2.855 104 D HA -0.295 4.345 4.640 -0.000 0.000 0.242 104 D C 1.204 177.502 176.300 -0.004 0.000 1.105 104 D CA 2.034 56.033 54.000 -0.002 0.000 0.977 104 D CB 0.033 40.833 40.800 -0.001 0.000 1.241 104 D HN 0.538 nan 8.370 nan 0.000 0.500 105 K N 1.086 121.484 120.400 -0.004 0.000 2.052 105 K HA -0.222 4.098 4.320 -0.000 0.000 0.215 105 K C 2.144 178.738 176.600 -0.010 0.000 1.053 105 K CA 1.842 58.125 56.287 -0.007 0.000 0.934 105 K CB -0.300 32.196 32.500 -0.006 0.000 0.717 105 K HN 0.379 nan 8.250 nan 0.000 0.450 106 E N 0.452 120.646 120.200 -0.010 0.000 2.045 106 E HA -0.277 4.073 4.350 -0.000 0.000 0.212 106 E C 2.130 178.722 176.600 -0.014 0.000 1.039 106 E CA 1.713 58.106 56.400 -0.012 0.000 0.860 106 E CB -0.268 29.425 29.700 -0.010 0.000 0.776 106 E HN 0.275 nan 8.360 nan 0.000 0.467 107 R N 0.902 121.395 120.500 -0.011 0.000 2.154 107 R HA -0.265 4.075 4.340 -0.000 0.000 0.236 107 R C 2.527 178.819 176.300 -0.013 0.000 1.121 107 R CA 2.191 58.285 56.100 -0.010 0.000 0.915 107 R CB -0.772 29.525 30.300 -0.004 0.000 0.856 107 R HN 0.286 nan 8.270 nan 0.000 0.431 108 Q N 0.803 120.597 119.800 -0.010 0.000 2.077 108 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 108 Q C 2.365 178.350 176.000 -0.026 0.000 0.989 108 Q CA 1.633 57.429 55.803 -0.012 0.000 0.853 108 Q CB -0.373 28.362 28.738 -0.005 0.000 0.907 108 Q HN 0.326 nan 8.270 nan 0.000 0.418 109 L N 0.252 121.459 121.223 -0.026 0.000 1.997 109 L HA -0.341 3.999 4.340 -0.000 0.000 0.216 109 L C 2.499 179.336 176.870 -0.054 0.000 1.074 109 L CA 1.337 56.155 54.840 -0.037 0.000 0.763 109 L CB -0.907 41.133 42.059 -0.030 0.000 0.890 109 L HN 0.296 nan 8.230 nan 0.000 0.434 110 A N 0.080 122.874 122.820 -0.044 0.000 1.859 110 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 110 A C 2.292 179.835 177.584 -0.068 0.000 1.209 110 A CA 2.591 54.598 52.037 -0.049 0.000 0.639 110 A CB -1.234 17.747 19.000 -0.031 0.000 0.835 110 A HN 0.222 nan 8.150 nan 0.000 0.450 111 V N 0.378 120.261 119.914 -0.051 0.000 2.370 111 V HA -0.377 3.743 4.120 -0.000 0.000 0.252 111 V C 2.454 178.468 176.094 -0.133 0.000 1.068 111 V CA 2.449 64.714 62.300 -0.057 0.000 1.061 111 V CB -1.249 30.562 31.823 -0.020 0.000 0.656 111 V HN 0.532 nan 8.190 nan 0.000 0.455 112 R N 0.591 121.009 120.500 -0.137 0.000 2.187 112 R HA -0.173 4.167 4.340 -0.000 0.000 0.215 112 R C 2.695 178.806 176.300 -0.315 0.000 1.106 112 R CA 1.823 57.795 56.100 -0.214 0.000 0.869 112 R CB -1.215 29.010 30.300 -0.125 0.000 0.789 112 R HN 0.458 nan 8.270 nan 0.000 0.447 113 S N 0.390 115.967 115.700 -0.205 0.000 2.407 113 S HA -0.243 4.227 4.470 -0.000 0.000 0.235 113 S C 2.001 176.464 174.600 -0.228 0.000 1.036 113 S CA 1.419 59.501 58.200 -0.198 0.000 1.013 113 S CB -0.324 62.807 63.200 -0.115 0.000 0.820 113 S HN 0.480 nan 8.310 nan 0.000 0.476 114 A N 2.368 125.069 122.820 -0.198 0.000 1.834 114 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 114 A C 2.210 179.649 177.584 -0.243 0.000 1.203 114 A CA 1.661 53.603 52.037 -0.160 0.000 0.621 114 A CB -1.179 17.759 19.000 -0.104 0.000 0.841 114 A HN 0.519 nan 8.150 nan 0.000 0.446 115 L N -0.573 120.422 121.223 -0.380 0.000 2.064 115 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 115 L C 3.047 179.455 176.870 -0.768 0.000 1.077 115 L CA 2.384 56.878 54.840 -0.576 0.000 0.766 115 L CB -1.740 39.766 42.059 -0.922 0.000 0.890 115 L HN 0.530 nan 8.230 nan 0.000 0.435 116 A N -0.271 121.998 122.820 -0.918 0.000 1.869 116 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 116 A C 2.547 180.074 177.584 -0.096 0.000 1.203 116 A CA 2.834 54.628 52.037 -0.405 0.000 0.638 116 A CB -1.003 17.844 19.000 -0.256 0.000 0.831 116 A HN 0.490 nan 8.150 nan 0.000 0.450 117 A N -0.592 122.158 122.820 -0.116 0.000 1.896 117 A HA -0.287 4.032 4.320 -0.000 0.000 0.220 117 A C 2.542 180.135 177.584 0.015 0.000 1.206 117 A CA 3.731 55.744 52.037 -0.039 0.000 0.647 117 A CB -1.890 17.082 19.000 -0.047 0.000 0.828 117 A HN 1.157 nan 8.150 nan 0.000 0.455 118 T N -1.728 112.840 114.554 0.023 0.000 2.665 118 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 118 T C 1.944 176.738 174.700 0.155 0.000 1.035 118 T CA 2.635 64.800 62.100 0.108 0.000 1.151 118 T CB -1.008 67.959 68.868 0.165 0.000 0.862 118 T HN 1.020 nan 8.240 nan 0.000 0.438 119 A N 1.803 124.772 122.820 0.249 0.000 1.915 119 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 119 A C 1.053 178.704 177.584 0.113 0.000 1.198 119 A CA 1.838 53.999 52.037 0.207 0.000 0.647 119 A CB -1.203 17.975 19.000 0.296 0.000 0.825 119 A HN 0.796 nan 8.150 nan 0.000 0.456 139 V N -0.123 119.532 119.914 -0.431 0.000 5.013 139 V HA -0.129 3.991 4.120 -0.000 0.000 0.388 139 V C -0.079 174.968 176.094 -1.745 0.000 0.530 139 V CA 0.024 61.834 62.300 -0.817 0.000 1.570 139 V CB -1.013 30.576 31.823 -0.391 0.000 1.907 139 V HN 0.225 nan 8.190 nan 0.000 0.522 140 V N 3.991 123.255 119.914 -1.083 0.000 2.390 140 V HA 0.174 4.294 4.120 -0.000 0.000 0.260 140 V C 1.252 177.279 176.094 -0.113 0.000 1.043 140 V CA 0.826 62.799 62.300 -0.545 0.000 1.047 140 V CB 1.215 32.984 31.823 -0.089 0.000 1.066 140 V HN 1.013 nan 8.190 nan 0.000 0.481 141 S N 2.577 118.346 115.700 0.116 0.000 2.571 141 S HA -0.008 4.462 4.470 -0.000 0.000 0.297 141 S C 0.926 175.717 174.600 0.318 0.000 1.234 141 S CA -0.497 57.855 58.200 0.253 0.000 1.120 141 S CB 0.339 63.769 63.200 0.383 0.000 0.923 141 S HN 0.754 nan 8.310 nan 0.000 0.504 142 D N 3.244 123.731 120.400 0.145 0.000 2.370 142 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 142 D C 1.145 177.512 176.300 0.111 0.000 1.019 142 D CA 2.436 56.502 54.000 0.110 0.000 0.869 142 D CB -0.473 40.358 40.800 0.051 0.000 0.944 142 D HN 0.795 nan 8.370 nan 0.000 0.456 143 D N -1.124 119.300 120.400 0.039 0.000 2.242 143 D HA -0.239 4.401 4.640 -0.000 0.000 0.190 143 D C 1.850 178.109 176.300 -0.068 0.000 1.012 143 D CA 1.068 55.026 54.000 -0.069 0.000 0.875 143 D CB -0.482 40.199 40.800 -0.199 0.000 0.922 143 D HN 0.318 nan 8.370 nan 0.000 0.448 144 F N 0.633 120.608 119.950 0.040 0.000 2.225 144 F HA -0.187 4.340 4.527 -0.000 0.000 0.302 144 F C 2.205 178.015 175.800 0.017 0.000 1.068 144 F CA 1.108 59.132 58.000 0.040 0.000 1.327 144 F CB -0.350 38.696 39.000 0.078 0.000 1.043 144 F HN 0.014 nan 8.300 nan 0.000 0.506 145 E N 0.026 120.325 120.200 0.164 0.000 2.455 145 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 145 E C 0.932 177.561 176.600 0.048 0.000 1.045 145 E CA 1.219 57.673 56.400 0.089 0.000 0.872 145 E CB -0.134 29.603 29.700 0.061 0.000 0.792 145 E HN 0.511 nan 8.360 nan 0.000 0.542 146 D N -0.687 119.734 120.400 0.034 0.000 2.323 146 D HA 0.046 4.686 4.640 -0.000 0.000 0.218 146 D C 0.050 176.354 176.300 0.006 0.000 0.973 146 D CA 0.001 54.004 54.000 0.005 0.000 0.890 146 D CB 0.119 40.906 40.800 -0.021 0.000 1.011 146 D HN 0.057 nan 8.370 nan 0.000 0.499 147 L N 1.748 122.983 121.223 0.020 0.000 2.776 147 L HA -0.086 4.254 4.340 -0.000 0.000 0.283 147 L C 0.559 177.438 176.870 0.015 0.000 1.194 147 L CA -0.165 54.691 54.840 0.027 0.000 0.947 147 L CB 0.343 42.456 42.059 0.091 0.000 1.255 147 L HN -0.009 nan 8.230 nan 0.000 0.481 148 V N 3.187 123.102 119.914 0.002 0.000 3.514 148 V HA 0.097 4.217 4.120 -0.000 0.000 0.301 148 V C 0.530 176.619 176.094 -0.009 0.000 1.346 148 V CA 0.556 62.852 62.300 -0.006 0.000 1.156 148 V CB -0.695 31.123 31.823 -0.008 0.000 1.029 148 V HN 0.687 nan 8.190 nan 0.000 0.428 149 K N -0.260 120.137 120.400 -0.004 0.000 2.535 149 K HA 0.292 4.612 4.320 -0.000 0.000 0.251 149 K C 1.113 177.710 176.600 -0.005 0.000 0.942 149 K CA 0.142 56.425 56.287 -0.006 0.000 0.798 149 K CB 2.020 34.520 32.500 0.000 0.000 1.267 149 K HN 0.137 nan 8.250 nan 0.000 0.434 150 T N -0.928 113.618 114.554 -0.012 0.000 2.778 150 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 150 T C 1.399 176.106 174.700 0.013 0.000 1.050 150 T CA 1.225 63.321 62.100 -0.007 0.000 1.137 150 T CB -0.024 68.841 68.868 -0.004 0.000 0.860 150 T HN 0.389 nan 8.240 nan 0.000 0.468 151 Q N 1.247 121.055 119.800 0.012 0.000 2.167 151 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 151 Q C 2.312 178.326 176.000 0.023 0.000 0.970 151 Q CA 1.420 57.233 55.803 0.017 0.000 0.855 151 Q CB -0.419 28.327 28.738 0.013 0.000 0.911 151 Q HN 0.766 nan 8.270 nan 0.000 0.438 152 E N -0.046 120.168 120.200 0.022 0.000 2.118 152 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 152 E C 2.076 178.705 176.600 0.049 0.000 0.992 152 E CA 1.288 57.708 56.400 0.034 0.000 0.804 152 E CB -0.043 29.677 29.700 0.033 0.000 0.741 152 E HN 0.084 nan 8.360 nan 0.000 0.458 153 V N 1.068 121.005 119.914 0.040 0.000 2.219 153 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 153 V C 2.409 178.534 176.094 0.052 0.000 1.053 153 V CA 1.871 64.201 62.300 0.050 0.000 1.009 153 V CB -0.784 31.068 31.823 0.048 0.000 0.636 153 V HN 0.142 nan 8.190 nan 0.000 0.445 154 V N -0.069 119.871 119.914 0.043 0.000 2.251 154 V HA -0.413 3.707 4.120 -0.000 0.000 0.259 154 V C 2.576 178.689 176.094 0.031 0.000 1.078 154 V CA 2.698 65.018 62.300 0.035 0.000 1.072 154 V CB -1.351 30.488 31.823 0.027 0.000 0.681 154 V HN 0.629 nan 8.190 nan 0.000 0.454 155 S N -0.202 115.519 115.700 0.035 0.000 2.444 155 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 155 S C 1.876 176.502 174.600 0.044 0.000 1.042 155 S CA 2.412 60.635 58.200 0.039 0.000 1.132 155 S CB -0.567 62.661 63.200 0.047 0.000 1.099 155 S HN 0.486 nan 8.310 nan 0.000 0.417 156 L N 1.768 123.035 121.223 0.072 0.000 2.151 156 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 156 L C 2.467 179.330 176.870 -0.012 0.000 1.084 156 L CA 1.368 56.243 54.840 0.059 0.000 0.764 156 L CB -1.045 41.049 42.059 0.058 0.000 0.891 156 L HN 0.435 nan 8.230 nan 0.000 0.435 157 L N -0.595 120.628 121.223 0.000 0.000 1.955 157 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 157 L C 2.589 179.447 176.870 -0.020 0.000 1.072 157 L CA 1.439 56.271 54.840 -0.014 0.000 0.755 157 L CB -0.904 41.161 42.059 0.011 0.000 0.888 157 L HN 0.179 nan 8.230 nan 0.000 0.432 158 E N 0.662 120.859 120.200 -0.004 0.000 2.169 158 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 158 E C 2.217 178.807 176.600 -0.017 0.000 1.016 158 E CA 1.632 58.028 56.400 -0.007 0.000 0.817 158 E CB -0.560 29.142 29.700 0.003 0.000 0.736 158 E HN 0.503 nan 8.360 nan 0.000 0.462 159 A N -0.211 122.599 122.820 -0.016 0.000 1.917 159 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 159 A C 1.727 179.274 177.584 -0.062 0.000 1.182 159 A CA 1.569 53.590 52.037 -0.027 0.000 0.633 159 A CB -0.124 18.869 19.000 -0.011 0.000 0.819 159 A HN 0.279 nan 8.150 nan 0.000 0.448 160 L N -0.586 120.582 121.223 -0.091 0.000 3.439 160 L HA 0.146 4.486 4.340 -0.000 0.000 0.313 160 L C -0.890 175.925 176.870 -0.092 0.000 1.292 160 L CA -0.607 54.169 54.840 -0.106 0.000 1.020 160 L CB 0.166 42.123 42.059 -0.170 0.000 1.424 160 L HN 0.235 nan 8.230 nan 0.000 0.612 161 D N 1.238 121.596 120.400 -0.070 0.000 2.560 161 D HA 0.087 4.727 4.640 -0.000 0.000 0.226 161 D C 0.080 176.329 176.300 -0.084 0.000 1.222 161 D CA 1.010 54.973 54.000 -0.062 0.000 0.880 161 D CB 1.563 42.339 40.800 -0.041 0.000 1.234 161 D HN -0.124 nan 8.370 nan 0.000 0.515 162 V N -0.210 119.650 119.914 -0.090 0.000 3.180 162 V HA -0.081 4.039 4.120 -0.000 0.000 0.266 162 V C 0.280 176.314 176.094 -0.100 0.000 1.885 162 V CA -0.743 61.454 62.300 -0.171 0.000 0.975 162 V CB 1.427 33.160 31.823 -0.151 0.000 1.338 162 V HN 0.736 nan 8.190 nan 0.000 0.463 163 H N 0.657 119.716 119.070 -0.019 0.000 2.395 163 H HA 0.065 4.621 4.556 -0.000 0.000 0.299 163 H C 2.012 177.326 175.328 -0.023 0.000 1.070 163 H CA 1.303 57.339 56.048 -0.020 0.000 1.356 163 H CB 0.120 29.873 29.762 -0.014 0.000 1.401 163 H HN 0.761 nan 8.280 nan 0.000 0.524 164 A N 1.383 124.238 122.820 0.059 0.000 1.917 164 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 164 A C 1.649 179.234 177.584 0.002 0.000 1.182 164 A CA 2.222 54.276 52.037 0.028 0.000 0.633 164 A CB -0.530 18.474 19.000 0.008 0.000 0.819 164 A HN 0.359 nan 8.150 nan 0.000 0.448 165 D N 0.077 120.466 120.400 -0.018 0.000 2.103 165 D HA -0.190 4.450 4.640 -0.000 0.000 0.190 165 D C 1.725 178.000 176.300 -0.043 0.000 0.997 165 D CA 1.690 55.666 54.000 -0.041 0.000 0.833 165 D CB -0.411 40.360 40.800 -0.049 0.000 0.961 165 D HN 0.529 nan 8.370 nan 0.000 0.447 166 I N 0.922 121.489 120.570 -0.005 0.000 2.141 166 I HA -0.397 3.773 4.170 -0.000 0.000 0.243 166 I C 1.833 177.922 176.117 -0.046 0.000 1.035 166 I CA 1.618 62.911 61.300 -0.011 0.000 1.302 166 I CB -0.546 37.474 38.000 0.032 0.000 1.006 166 I HN 0.031 nan 8.210 nan 0.000 0.413 167 D N 0.357 120.741 120.400 -0.026 0.000 2.205 167 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 167 D C 0.886 177.128 176.300 -0.098 0.000 1.002 167 D CA 2.130 56.105 54.000 -0.041 0.000 0.848 167 D CB -0.304 40.488 40.800 -0.013 0.000 0.975 167 D HN 0.390 nan 8.370 nan 0.000 0.449 194 F N 3.389 123.231 119.950 -0.179 0.000 2.462 194 F HA 0.375 4.902 4.527 -0.000 0.000 0.360 194 F C 0.262 175.905 175.800 -0.262 0.000 1.134 194 F CA -0.687 57.205 58.000 -0.179 0.000 1.148 194 F CB 0.833 39.770 39.000 -0.105 0.000 1.147 194 F HN 0.067 nan 8.300 nan 0.000 0.550 195 V N 3.369 123.206 119.914 -0.128 0.000 2.443 195 V HA 0.338 4.458 4.120 -0.000 0.000 0.293 195 V C -0.016 176.053 176.094 -0.041 0.000 1.021 195 V CA -0.646 61.523 62.300 -0.219 0.000 0.848 195 V CB 1.601 33.003 31.823 -0.702 0.000 0.998 195 V HN 0.686 nan 8.190 nan 0.000 0.424 196 T N 2.154 116.707 114.554 -0.002 0.000 2.889 196 T HA 0.479 4.829 4.350 -0.000 0.000 0.278 196 T C 0.424 175.158 174.700 0.056 0.000 0.995 196 T CA -0.390 61.727 62.100 0.029 0.000 0.966 196 T CB 1.558 70.432 68.868 0.010 0.000 1.237 196 T HN 0.787 nan 8.240 nan 0.000 0.591 197 S N 0.257 115.989 115.700 0.054 0.000 2.204 197 S HA 0.481 4.951 4.470 -0.000 0.000 0.178 197 S C -0.313 174.312 174.600 0.041 0.000 1.493 197 S CA -0.592 57.642 58.200 0.057 0.000 1.266 197 S CB -0.066 63.171 63.200 0.061 0.000 1.232 197 S HN 0.801 nan 8.310 nan 0.000 0.406 198 D N 0.946 121.367 120.400 0.035 0.000 4.399 198 D HA -0.102 4.538 4.640 -0.000 0.000 0.147 198 D C -0.592 175.720 176.300 0.020 0.000 0.401 198 D CA 0.394 54.410 54.000 0.027 0.000 0.598 198 D CB -0.287 40.526 40.800 0.022 0.000 1.635 198 D HN 0.655 nan 8.370 nan 0.000 0.052 199 E N 1.089 121.300 120.200 0.018 0.000 2.924 199 E HA 0.111 4.461 4.350 -0.000 0.000 0.300 199 E C -2.850 173.752 176.600 0.004 0.000 1.128 199 E CA -0.561 55.845 56.400 0.010 0.000 0.603 199 E CB 0.308 30.013 29.700 0.008 0.000 1.190 199 E HN -0.118 nan 8.360 nan 0.000 0.452 200 P HA -0.188 nan 4.420 nan 0.000 0.281 200 P C -0.339 176.944 177.300 -0.029 0.000 1.391 200 P CA 0.699 63.787 63.100 -0.020 0.000 1.004 200 P CB 0.320 32.002 31.700 -0.031 0.000 0.692 201 S N 0.793 116.460 115.700 -0.054 0.000 3.697 201 S HA 0.123 4.593 4.470 -0.000 0.000 0.207 201 S C 0.728 175.273 174.600 -0.091 0.000 1.459 201 S CA 0.301 58.470 58.200 -0.052 0.000 1.122 201 S CB -1.040 62.127 63.200 -0.055 0.000 1.311 201 S HN 0.646 nan 8.310 nan 0.000 0.487 202 T N 2.722 117.235 114.554 -0.069 0.000 4.803 202 T HA -0.416 3.934 4.350 -0.000 0.000 0.383 202 T C 1.882 176.513 174.700 -0.114 0.000 1.098 202 T CA 1.016 63.073 62.100 -0.072 0.000 0.956 202 T CB -1.234 67.609 68.868 -0.042 0.000 0.910 202 T HN 0.688 nan 8.240 nan 0.000 0.376 203 A N 0.975 123.742 122.820 -0.089 0.000 1.980 203 A HA -0.271 4.049 4.320 -0.000 0.000 0.244 203 A C 2.674 180.140 177.584 -0.196 0.000 1.993 203 A CA 4.409 56.385 52.037 -0.103 0.000 0.750 203 A CB -1.853 17.108 19.000 -0.065 0.000 0.833 203 A HN 1.866 nan 8.150 nan 0.000 0.555 204 A N -0.850 121.803 122.820 -0.277 0.000 1.940 204 A HA -0.306 4.014 4.320 -0.000 0.000 0.221 204 A C 2.056 179.059 177.584 -0.967 0.000 1.190 204 A CA 2.088 53.777 52.037 -0.579 0.000 0.647 204 A CB -0.672 17.998 19.000 -0.549 0.000 0.821 204 A HN 0.695 nan 8.150 nan 0.000 0.457 205 R N -0.402 119.753 120.500 -0.574 0.000 2.316 205 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 205 R C -0.364 175.878 176.300 -0.096 0.000 1.137 205 R CA 1.002 56.906 56.100 -0.327 0.000 1.012 205 R CB -0.336 29.875 30.300 -0.149 0.000 0.859 205 R HN 0.497 nan 8.270 nan 0.000 0.474 206 N N 0.361 119.014 118.700 -0.078 0.000 2.519 206 N HA 0.380 5.120 4.740 -0.000 0.000 0.286 206 N C -1.171 174.391 175.510 0.086 0.000 1.079 206 N CA -0.229 52.848 53.050 0.046 0.000 0.878 206 N CB 2.006 40.501 38.487 0.015 0.000 1.375 206 N HN -0.079 nan 8.380 nan 0.000 0.514 207 L N -0.378 120.955 121.223 0.183 0.000 3.041 207 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 207 L C 0.276 177.223 176.870 0.129 0.000 1.051 207 L CA -0.998 53.944 54.840 0.169 0.000 0.957 207 L CB 0.759 42.984 42.059 0.277 0.000 1.538 207 L HN 0.375 nan 8.230 nan 0.000 0.393 208 A N 0.323 123.189 122.820 0.077 0.000 2.558 208 A HA 0.465 4.785 4.320 -0.000 0.000 0.235 208 A C 0.973 178.553 177.584 -0.007 0.000 1.677 208 A CA 1.166 53.222 52.037 0.031 0.000 1.531 208 A CB -1.609 17.402 19.000 0.018 0.000 0.841 208 A HN 1.024 nan 8.150 nan 0.000 0.631 209 G N -1.748 107.051 108.800 -0.001 0.000 4.755 209 G HA2 0.428 4.388 3.960 -0.000 0.000 0.220 209 G HA3 0.428 4.388 3.960 -0.000 0.000 0.220 209 G C 0.354 175.177 174.900 -0.128 0.000 0.675 209 G CA 0.252 45.276 45.100 -0.126 0.000 1.040 209 G HN 1.253 nan 8.290 nan 0.000 0.727 210 A N 0.806 123.728 122.820 0.170 0.000 2.664 210 A HA 0.429 4.749 4.320 -0.000 0.000 0.228 210 A C 0.675 178.422 177.584 0.271 0.000 1.091 210 A CA 1.781 54.042 52.037 0.374 0.000 0.793 210 A CB -0.042 19.080 19.000 0.203 0.000 1.003 210 A HN 2.140 nan 8.150 nan 0.000 0.510 211 D N -4.053 116.580 120.400 0.388 0.000 3.369 211 D HA 0.238 4.878 4.640 -0.000 0.000 0.289 211 D C -1.304 175.160 176.300 0.273 0.000 0.951 211 D CA -0.301 53.832 54.000 0.222 0.000 0.823 211 D CB -0.374 40.489 40.800 0.106 0.000 2.890 211 D HN 1.071 nan 8.370 nan 0.000 0.536 212 V N 0.528 120.511 119.914 0.114 0.000 2.934 212 V HA 0.666 4.786 4.120 -0.000 0.000 0.254 212 V C 0.224 176.330 176.094 0.019 0.000 0.984 212 V CA -0.022 62.312 62.300 0.057 0.000 0.938 212 V CB 0.921 32.734 31.823 -0.017 0.000 1.046 212 V HN 1.130 nan 8.190 nan 0.000 0.505 213 A N 3.415 126.233 122.820 -0.003 0.000 2.249 213 A HA 0.954 5.274 4.320 -0.000 0.000 0.281 213 A C 0.469 178.065 177.584 0.020 0.000 1.127 213 A CA 0.283 52.326 52.037 0.011 0.000 0.833 213 A CB 0.909 19.913 19.000 0.007 0.000 1.140 213 A HN 1.194 nan 8.150 nan 0.000 0.502 214 T N -3.902 110.685 114.554 0.054 0.000 2.916 214 T HA 0.553 4.903 4.350 -0.000 0.000 0.298 214 T C 0.735 175.492 174.700 0.096 0.000 1.031 214 T CA 0.159 62.297 62.100 0.063 0.000 0.993 214 T CB 1.227 70.120 68.868 0.042 0.000 1.045 214 T HN 1.991 nan 8.240 nan 0.000 0.454 215 A N 2.555 125.439 122.820 0.106 0.000 2.211 215 A HA -0.074 4.246 4.320 -0.000 0.000 0.225 215 A C 1.170 178.806 177.584 0.086 0.000 1.209 215 A CA 2.014 54.114 52.037 0.105 0.000 0.697 215 A CB -1.359 17.683 19.000 0.070 0.000 0.828 215 A HN 2.030 nan 8.150 nan 0.000 0.506 216 S N -2.173 113.572 115.700 0.074 0.000 2.677 216 S HA 0.558 5.028 4.470 -0.000 0.000 0.283 216 S C -0.637 174.000 174.600 0.061 0.000 1.159 216 S CA -0.023 58.214 58.200 0.060 0.000 1.001 216 S CB 1.383 64.609 63.200 0.042 0.000 1.032 216 S HN 0.575 nan 8.310 nan 0.000 0.487 217 E N -0.023 120.217 120.200 0.066 0.000 4.459 217 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 217 E C -1.144 175.501 176.600 0.076 0.000 1.233 217 E CA 0.044 56.480 56.400 0.060 0.000 1.053 217 E CB -1.763 27.963 29.700 0.044 0.000 1.053 217 E HN 0.831 nan 8.360 nan 0.000 0.399 218 V N 1.234 121.206 119.914 0.096 0.000 3.177 218 V HA 0.687 4.807 4.120 -0.000 0.000 0.287 218 V C -0.404 175.764 176.094 0.123 0.000 1.465 218 V CA -1.051 61.323 62.300 0.123 0.000 1.020 218 V CB 2.417 34.364 31.823 0.207 0.000 1.152 218 V HN 0.550 nan 8.190 nan 0.000 0.448 219 N N -0.365 118.404 118.700 0.114 0.000 3.339 219 N HA 0.198 4.938 4.740 -0.000 0.000 0.275 219 N C 0.826 176.380 175.510 0.074 0.000 1.514 219 N CA -0.155 52.947 53.050 0.085 0.000 0.879 219 N CB 1.333 39.851 38.487 0.052 0.000 1.557 219 N HN 0.718 nan 8.380 nan 0.000 0.524 220 T N -0.760 113.819 114.554 0.040 0.000 2.592 220 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 220 T C 1.311 176.033 174.700 0.035 0.000 1.060 220 T CA 2.000 64.117 62.100 0.029 0.000 1.167 220 T CB -0.722 68.147 68.868 0.002 0.000 0.863 220 T HN 0.589 nan 8.240 nan 0.000 0.431 221 E N 1.534 121.751 120.200 0.028 0.000 2.119 221 E HA -0.295 4.055 4.350 -0.000 0.000 0.221 221 E C 2.000 178.619 176.600 0.033 0.000 1.062 221 E CA 2.152 58.567 56.400 0.025 0.000 0.894 221 E CB -0.617 29.098 29.700 0.024 0.000 0.785 221 E HN 0.622 nan 8.360 nan 0.000 0.472 222 D N -0.207 120.221 120.400 0.047 0.000 2.380 222 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 222 D C 1.707 178.037 176.300 0.050 0.000 1.027 222 D CA 2.365 56.397 54.000 0.053 0.000 0.880 222 D CB -0.069 40.783 40.800 0.087 0.000 1.064 222 D HN 0.253 nan 8.370 nan 0.000 0.465 223 L N -4.348 116.924 121.223 0.081 0.000 3.360 223 L HA 0.624 4.964 4.340 -0.000 0.000 0.303 223 L C 1.470 178.384 176.870 0.074 0.000 1.218 223 L CA 0.110 54.996 54.840 0.077 0.000 1.059 223 L CB -0.394 41.731 42.059 0.110 0.000 1.468 223 L HN -0.029 nan 8.230 nan 0.000 0.614 224 A N 0.932 123.790 122.820 0.062 0.000 1.927 224 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 224 A C -0.882 176.718 177.584 0.027 0.000 1.185 224 A CA 1.556 53.613 52.037 0.033 0.000 0.639 224 A CB -2.099 16.905 19.000 0.007 0.000 0.820 224 A HN 0.491 nan 8.150 nan 0.000 0.451 231 R N 0.155 120.669 120.500 0.023 0.000 3.034 231 R HA 0.779 5.119 4.340 -0.000 0.000 0.264 231 R C -1.358 174.964 176.300 0.037 0.000 1.030 231 R CA -0.954 55.156 56.100 0.017 0.000 0.903 231 R CB 1.190 31.495 30.300 0.009 0.000 1.414 231 R HN 0.324 nan 8.270 nan 0.000 0.429 232 L N -0.037 121.205 121.223 0.032 0.000 2.506 232 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 232 L C -0.697 176.205 176.870 0.054 0.000 0.964 232 L CA -0.592 54.283 54.840 0.058 0.000 0.836 232 L CB 2.586 44.670 42.059 0.042 0.000 1.384 232 L HN 0.958 nan 8.230 nan 0.000 0.410 233 T N -0.397 114.229 114.554 0.120 0.000 2.648 233 T HA 0.691 5.041 4.350 -0.000 0.000 0.304 233 T C -1.787 173.038 174.700 0.209 0.000 1.312 233 T CA -0.225 61.942 62.100 0.112 0.000 1.023 233 T CB 1.756 70.662 68.868 0.063 0.000 1.612 233 T HN 0.839 nan 8.240 nan 0.000 0.487 234 V N 0.569 120.564 119.914 0.134 0.000 2.462 234 V HA 0.826 4.946 4.120 -0.000 0.000 0.288 234 V C -1.645 174.494 176.094 0.076 0.000 1.020 234 V CA -0.938 61.502 62.300 0.233 0.000 0.857 234 V CB 0.276 32.270 31.823 0.285 0.000 1.013 234 V HN 0.736 nan 8.190 nan 0.000 0.431 235 F N 2.729 122.685 119.950 0.009 0.000 2.443 235 F HA 0.758 5.285 4.527 -0.000 0.000 0.335 235 F C 1.201 176.959 175.800 -0.070 0.000 1.104 235 F CA -0.509 57.486 58.000 -0.009 0.000 1.013 235 F CB 2.077 41.067 39.000 -0.017 0.000 1.136 235 F HN 0.750 nan 8.300 nan 0.000 0.470 236 T N -1.133 113.501 114.554 0.132 0.000 2.918 236 T HA 0.145 4.495 4.350 -0.000 0.000 0.302 236 T C 1.023 175.752 174.700 0.047 0.000 1.045 236 T CA -0.538 61.602 62.100 0.067 0.000 1.114 236 T CB 0.768 69.682 68.868 0.077 0.000 0.965 236 T HN 0.730 nan 8.240 nan 0.000 0.540 237 E N 1.677 121.881 120.200 0.006 0.000 2.086 237 E HA -0.212 4.138 4.350 -0.000 0.000 0.205 237 E C 2.338 178.940 176.600 0.003 0.000 1.027 237 E CA 1.832 58.224 56.400 -0.014 0.000 0.830 237 E CB -0.441 29.249 29.700 -0.018 0.000 0.751 237 E HN 0.828 nan 8.360 nan 0.000 0.456 238 S N 1.021 116.734 115.700 0.022 0.000 2.469 238 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 238 S C 2.038 176.660 174.600 0.037 0.000 0.998 238 S CA 0.693 58.906 58.200 0.022 0.000 0.957 238 S CB -0.174 63.043 63.200 0.027 0.000 0.764 238 S HN 0.393 nan 8.310 nan 0.000 0.514 239 A N 2.354 125.212 122.820 0.063 0.000 1.877 239 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 239 A C 2.086 179.693 177.584 0.037 0.000 1.186 239 A CA 1.118 53.224 52.037 0.115 0.000 0.620 239 A CB -0.861 18.283 19.000 0.239 0.000 0.822 239 A HN 0.476 nan 8.150 nan 0.000 0.443 240 L N -0.534 120.677 121.223 -0.019 0.000 2.263 240 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 240 L C 2.978 179.821 176.870 -0.044 0.000 1.111 240 L CA 0.799 55.586 54.840 -0.088 0.000 0.773 240 L CB -0.547 41.443 42.059 -0.115 0.000 0.906 240 L HN 0.482 nan 8.230 nan 0.000 0.439 241 A N 0.241 123.055 122.820 -0.010 0.000 1.940 241 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 241 A C 2.109 179.700 177.584 0.012 0.000 1.176 241 A CA 1.854 53.892 52.037 0.002 0.000 0.631 241 A CB -0.406 18.602 19.000 0.014 0.000 0.814 241 A HN 0.523 nan 8.150 nan 0.000 0.446 242 E N -0.299 119.917 120.200 0.026 0.000 2.086 242 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 242 E C 1.889 178.502 176.600 0.023 0.000 1.012 242 E CA 1.500 57.924 56.400 0.040 0.000 0.812 242 E CB -0.635 29.103 29.700 0.063 0.000 0.743 242 E HN 0.366 nan 8.360 nan 0.000 0.453 243 V N 1.693 121.600 119.914 -0.012 0.000 2.226 243 V HA -0.412 3.708 4.120 -0.000 0.000 0.254 243 V C 2.425 178.526 176.094 0.012 0.000 1.065 243 V CA 2.242 64.534 62.300 -0.014 0.000 1.039 243 V CB -1.120 30.655 31.823 -0.081 0.000 0.653 243 V HN 0.473 nan 8.190 nan 0.000 0.450 244 A N -0.472 122.348 122.820 0.001 0.000 1.882 244 A HA -0.393 3.927 4.320 -0.000 0.000 0.220 244 A C 2.012 179.605 177.584 0.016 0.000 1.253 244 A CA 2.685 54.726 52.037 0.007 0.000 0.664 244 A CB -0.917 18.086 19.000 0.005 0.000 0.838 244 A HN 0.615 nan 8.150 nan 0.000 0.460 245 E N 0.313 120.526 120.200 0.021 0.000 2.086 245 E HA -0.198 4.152 4.350 -0.000 0.000 0.205 245 E C 1.379 177.995 176.600 0.026 0.000 1.027 245 E CA 1.434 57.848 56.400 0.024 0.000 0.830 245 E CB -0.426 29.293 29.700 0.032 0.000 0.751 245 E HN 0.711 nan 8.360 nan 0.000 0.456 246 R N 0.000 120.522 120.500 0.037 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.126 56.100 0.044 0.000 0.921 246 R CB 0.000 30.356 30.300 0.093 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535