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 5csm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFTKPETVL NLQNIRDELV RMEDSIIFKF IERSHFATCP SVYEANHPGL DATA SEQUENCE EIPNFKGSFL DWALSNLEIA HSRIRRFESP DETPFFPDKI QKSFLPSINY DATA SEQUENCE PQILAPYAPE VNYNDKIKKV YIEKIIPLIS KRDGDDKNNF GSVATRDIEC DATA SEQUENCE LQSLSRRIHF GKFVAEAKFQ SDIPLYTKLI KSKDVEGIMK NITNSAVEEK DATA SEQUENCE ILERLTKKAE VYGVDPTXXX XXXRISPEYL VKIYKEIVIP ITKEVEVEYL DATA SEQUENCE LRRLEE 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 0.000 176.118 176.300 -0.303 0.000 1.140 1 M CA 0.000 55.122 55.300 -0.296 0.000 0.988 1 M CB 0.000 32.308 32.600 -0.486 0.000 1.302 2 D N 1.458 121.661 120.400 -0.329 0.000 2.686 2 D HA 0.386 5.025 4.640 -0.001 0.000 0.249 2 D C -0.606 175.567 176.300 -0.212 0.000 1.260 2 D CA -0.335 53.561 54.000 -0.174 0.000 0.910 2 D CB 1.102 41.862 40.800 -0.067 0.000 1.323 2 D HN 0.476 nan 8.370 nan 0.000 0.561 3 F N 1.583 121.567 119.950 0.058 0.000 2.805 3 F HA -0.002 4.524 4.527 -0.001 0.000 0.301 3 F C 2.276 178.196 175.800 0.201 0.000 1.196 3 F CA 0.777 58.830 58.000 0.088 0.000 1.439 3 F CB 0.022 39.032 39.000 0.017 0.000 1.117 3 F HN 0.355 nan 8.300 nan 0.000 0.581 4 T N -4.033 110.661 114.554 0.233 0.000 3.044 4 T HA 0.198 4.548 4.350 -0.001 0.000 0.260 4 T C 0.549 175.299 174.700 0.084 0.000 1.019 4 T CA -0.298 61.905 62.100 0.172 0.000 0.921 4 T CB -0.032 68.897 68.868 0.102 0.000 1.053 4 T HN 0.028 nan 8.240 nan 0.000 0.533 5 K N 2.021 122.446 120.400 0.041 0.000 2.579 5 K HA 0.335 4.654 4.320 -0.001 0.000 0.225 5 K C -2.526 174.067 176.600 -0.012 0.000 0.992 5 K CA -2.142 54.150 56.287 0.008 0.000 1.018 5 K CB 2.114 34.604 32.500 -0.016 0.000 1.249 5 K HN -0.113 nan 8.250 nan 0.000 0.489 6 P HA -0.303 nan 4.420 nan 0.000 0.217 6 P C 1.179 178.474 177.300 -0.008 0.000 1.151 6 P CA 1.353 64.465 63.100 0.020 0.000 0.849 6 P CB 0.302 32.029 31.700 0.045 0.000 0.787 7 E N -0.466 119.727 120.200 -0.012 0.000 2.150 7 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 7 E C 1.622 178.195 176.600 -0.044 0.000 0.985 7 E CA 2.086 58.475 56.400 -0.018 0.000 0.814 7 E CB -1.853 27.841 29.700 -0.011 0.000 0.752 7 E HN 0.331 nan 8.360 nan 0.000 0.466 8 T N -1.082 113.430 114.554 -0.070 0.000 2.951 8 T HA 0.000 4.350 4.350 -0.001 0.000 0.268 8 T C 2.088 176.696 174.700 -0.153 0.000 1.073 8 T CA 1.054 63.092 62.100 -0.102 0.000 1.134 8 T CB -0.355 68.441 68.868 -0.120 0.000 0.884 8 T HN 0.031 nan 8.240 nan 0.000 0.479 9 V N 1.486 121.294 119.914 -0.177 0.000 2.273 9 V HA 0.163 4.283 4.120 -0.001 0.000 0.242 9 V C 2.383 178.409 176.094 -0.113 0.000 1.035 9 V CA 1.115 63.272 62.300 -0.240 0.000 1.013 9 V CB -0.559 31.124 31.823 -0.233 0.000 0.652 9 V HN 0.438 nan 8.190 nan 0.000 0.452 10 L N 1.243 122.446 121.223 -0.034 0.000 2.660 10 L HA 0.128 4.468 4.340 -0.001 0.000 0.238 10 L C 0.772 177.641 176.870 -0.002 0.000 1.161 10 L CA 0.018 54.861 54.840 0.006 0.000 0.937 10 L CB -0.700 41.381 42.059 0.036 0.000 1.122 10 L HN 0.306 nan 8.230 nan 0.000 0.435 11 N N 1.037 119.724 118.700 -0.022 0.000 2.422 11 N HA 0.101 4.841 4.740 -0.001 0.000 0.264 11 N C 0.910 176.420 175.510 0.000 0.000 1.063 11 N CA 0.000 53.042 53.050 -0.013 0.000 0.959 11 N CB 1.418 39.888 38.487 -0.029 0.000 1.087 11 N HN 0.191 nan 8.380 nan 0.000 0.483 12 L N 2.605 123.836 121.223 0.013 0.000 2.191 12 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 12 L C 2.199 179.084 176.870 0.025 0.000 1.103 12 L CA 1.019 55.875 54.840 0.027 0.000 0.769 12 L CB -0.101 41.977 42.059 0.030 0.000 0.908 12 L HN 0.660 nan 8.230 nan 0.000 0.438 13 Q N -0.163 119.644 119.800 0.012 0.000 2.187 13 Q HA -0.121 4.218 4.340 -0.001 0.000 0.199 13 Q C 1.884 177.886 176.000 0.003 0.000 0.957 13 Q CA 0.850 56.658 55.803 0.008 0.000 0.857 13 Q CB 0.275 29.014 28.738 0.001 0.000 0.929 13 Q HN 0.421 nan 8.270 nan 0.000 0.453 14 N N 0.320 119.017 118.700 -0.005 0.000 2.244 14 N HA -0.079 4.660 4.740 -0.001 0.000 0.183 14 N C 1.550 177.068 175.510 0.013 0.000 1.016 14 N CA 0.920 53.960 53.050 -0.017 0.000 0.866 14 N CB -0.006 38.451 38.487 -0.050 0.000 0.980 14 N HN 0.312 nan 8.380 nan 0.000 0.430 15 I N 0.879 121.480 120.570 0.052 0.000 2.252 15 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 15 I C 2.163 178.340 176.117 0.099 0.000 1.102 15 I CA 0.847 62.237 61.300 0.149 0.000 1.385 15 I CB -0.065 38.034 38.000 0.165 0.000 1.064 15 I HN 0.086 nan 8.210 nan 0.000 0.414 16 R N 0.700 121.231 120.500 0.052 0.000 2.073 16 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 16 R C 1.916 178.213 176.300 -0.006 0.000 1.134 16 R CA 1.719 57.835 56.100 0.026 0.000 0.952 16 R CB -0.505 29.806 30.300 0.017 0.000 0.850 16 R HN 0.324 nan 8.270 nan 0.000 0.433 17 D N 0.451 120.844 120.400 -0.012 0.000 2.123 17 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 17 D C 1.825 178.088 176.300 -0.061 0.000 0.992 17 D CA 1.245 55.227 54.000 -0.030 0.000 0.833 17 D CB -0.152 40.633 40.800 -0.026 0.000 0.954 17 D HN 0.167 nan 8.370 nan 0.000 0.455 18 E N 0.349 120.501 120.200 -0.081 0.000 2.072 18 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 18 E C 2.227 178.673 176.600 -0.256 0.000 0.985 18 E CA 0.502 56.794 56.400 -0.181 0.000 0.801 18 E CB -0.261 29.309 29.700 -0.216 0.000 0.750 18 E HN 0.237 nan 8.360 nan 0.000 0.452 19 L N -0.532 120.573 121.223 -0.196 0.000 2.046 19 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 19 L C 2.361 179.178 176.870 -0.089 0.000 1.077 19 L CA 0.864 55.614 54.840 -0.150 0.000 0.747 19 L CB -0.446 41.593 42.059 -0.033 0.000 0.896 19 L HN 0.089 nan 8.230 nan 0.000 0.432 20 V N -0.029 119.844 119.914 -0.069 0.000 2.427 20 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 20 V C 2.642 178.690 176.094 -0.078 0.000 1.051 20 V CA 1.795 64.058 62.300 -0.062 0.000 1.048 20 V CB -0.640 31.156 31.823 -0.045 0.000 0.666 20 V HN 0.467 nan 8.190 nan 0.000 0.456 21 R N -0.266 120.182 120.500 -0.088 0.000 2.115 21 R HA -0.059 4.280 4.340 -0.001 0.000 0.226 21 R C 2.179 178.406 176.300 -0.121 0.000 1.100 21 R CA 1.364 57.410 56.100 -0.090 0.000 0.980 21 R CB -0.173 30.082 30.300 -0.076 0.000 0.875 21 R HN 0.404 nan 8.270 nan 0.000 0.445 22 M N 0.119 119.637 119.600 -0.136 0.000 2.394 22 M HA -0.090 4.390 4.480 -0.001 0.000 0.264 22 M C 1.991 178.223 176.300 -0.113 0.000 1.073 22 M CA 1.293 56.512 55.300 -0.135 0.000 1.111 22 M CB -0.068 32.436 32.600 -0.160 0.000 1.401 22 M HN 0.272 nan 8.290 nan 0.000 0.448 23 E N 0.922 121.068 120.200 -0.089 0.000 2.077 23 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 23 E C 1.279 177.767 176.600 -0.186 0.000 0.989 23 E CA 1.394 57.747 56.400 -0.078 0.000 0.800 23 E CB 0.206 29.838 29.700 -0.113 0.000 0.746 23 E HN 0.399 nan 8.360 nan 0.000 0.452 24 D N -0.231 120.017 120.400 -0.253 0.000 2.117 24 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 24 D C 1.998 177.776 176.300 -0.871 0.000 0.982 24 D CA 1.101 54.778 54.000 -0.538 0.000 0.828 24 D CB -0.539 39.968 40.800 -0.488 0.000 0.967 24 D HN 0.074 nan 8.370 nan 0.000 0.464 25 S N 0.237 115.653 115.700 -0.473 0.000 2.365 25 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 25 S C 2.149 176.603 174.600 -0.244 0.000 1.039 25 S CA 0.887 58.925 58.200 -0.270 0.000 1.033 25 S CB -0.333 62.792 63.200 -0.125 0.000 0.887 25 S HN 0.195 nan 8.310 nan 0.000 0.447 26 I N 0.930 121.334 120.570 -0.277 0.000 2.315 26 I HA -0.140 4.029 4.170 -0.001 0.000 0.248 26 I C 2.192 178.008 176.117 -0.502 0.000 1.117 26 I CA 1.176 62.230 61.300 -0.410 0.000 1.404 26 I CB -0.358 37.432 38.000 -0.349 0.000 1.071 26 I HN 0.350 nan 8.210 nan 0.000 0.419 27 I N 0.095 120.491 120.570 -0.289 0.000 2.252 27 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 27 I C 2.363 178.560 176.117 0.133 0.000 1.102 27 I CA 1.307 62.577 61.300 -0.050 0.000 1.385 27 I CB -0.364 37.672 38.000 0.060 0.000 1.064 27 I HN 0.070 nan 8.210 nan 0.000 0.414 28 F N 1.629 121.610 119.950 0.052 0.000 2.134 28 F HA -0.186 4.341 4.527 0.000 0.000 0.299 28 F C 2.438 178.273 175.800 0.059 0.000 1.097 28 F CA 1.197 59.223 58.000 0.043 0.000 1.264 28 F CB -1.167 37.828 39.000 -0.007 0.000 1.001 28 F HN -0.002 nan 8.300 nan 0.000 0.479 29 K N -0.918 119.599 120.400 0.195 0.000 2.148 29 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 29 K C 2.001 178.778 176.600 0.295 0.000 1.050 29 K CA 1.126 57.517 56.287 0.174 0.000 0.942 29 K CB -0.398 32.149 32.500 0.079 0.000 0.724 29 K HN 0.079 nan 8.250 nan 0.000 0.446 30 F N 1.336 121.382 119.950 0.160 0.000 2.146 30 F HA -0.079 4.447 4.527 -0.002 0.000 0.298 30 F C 2.086 177.940 175.800 0.090 0.000 1.096 30 F CA 0.450 58.537 58.000 0.146 0.000 1.275 30 F CB -0.702 38.389 39.000 0.152 0.000 1.008 30 F HN -0.061 nan 8.300 nan 0.000 0.480 31 I N -0.208 120.533 120.570 0.286 0.000 2.226 31 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 31 I C 2.362 178.374 176.117 -0.176 0.000 1.100 31 I CA 1.184 62.545 61.300 0.102 0.000 1.374 31 I CB -0.344 37.763 38.000 0.178 0.000 1.057 31 I HN 0.075 nan 8.210 nan 0.000 0.413 32 E N 0.501 120.690 120.200 -0.018 0.000 2.077 32 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 32 E C 2.197 178.813 176.600 0.027 0.000 0.989 32 E CA 1.146 57.531 56.400 -0.026 0.000 0.800 32 E CB -0.309 29.494 29.700 0.172 0.000 0.746 32 E HN 0.282 nan 8.360 nan 0.000 0.452 33 R N 1.457 122.057 120.500 0.167 0.000 2.148 33 R HA -0.050 4.290 4.340 -0.001 0.000 0.223 33 R C 2.182 178.598 176.300 0.195 0.000 1.088 33 R CA 1.421 57.695 56.100 0.291 0.000 0.985 33 R CB -0.553 29.938 30.300 0.320 0.000 0.880 33 R HN 0.137 nan 8.270 nan 0.000 0.451 34 S N -1.193 114.506 115.700 -0.002 0.000 2.469 34 S HA -0.153 4.317 4.470 -0.001 0.000 0.238 34 S C 1.330 175.921 174.600 -0.015 0.000 0.998 34 S CA 1.150 59.344 58.200 -0.011 0.000 0.957 34 S CB -0.682 62.511 63.200 -0.012 0.000 0.764 34 S HN 0.626 nan 8.310 nan 0.000 0.514 35 H N -0.299 118.734 119.070 -0.062 0.000 2.559 35 H HA 0.285 4.841 4.556 -0.000 0.000 0.273 35 H C -0.305 174.690 175.328 -0.555 0.000 1.000 35 H CA 0.178 56.011 56.048 -0.358 0.000 1.195 35 H CB -0.010 29.399 29.762 -0.589 0.000 1.368 35 H HN 0.404 nan 8.280 nan 0.000 0.592 36 F N -0.106 119.948 119.950 0.173 0.000 2.575 36 F HA 0.563 5.090 4.527 -0.001 0.000 0.330 36 F C 0.509 176.375 175.800 0.111 0.000 1.056 36 F CA -1.360 56.723 58.000 0.137 0.000 0.964 36 F CB 0.901 39.988 39.000 0.146 0.000 1.258 36 F HN -0.060 nan 8.300 nan 0.000 0.484 37 A N 0.096 123.097 122.820 0.301 0.000 2.310 37 A HA 0.339 4.659 4.320 -0.001 0.000 0.260 37 A C 1.352 179.059 177.584 0.204 0.000 1.112 37 A CA 0.312 52.465 52.037 0.195 0.000 0.804 37 A CB -0.350 18.744 19.000 0.157 0.000 1.081 37 A HN 0.951 nan 8.150 nan 0.000 0.499 38 T N -2.848 111.798 114.554 0.153 0.000 2.833 38 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 38 T C 0.854 175.685 174.700 0.219 0.000 1.054 38 T CA 0.971 63.166 62.100 0.158 0.000 1.135 38 T CB -1.343 67.586 68.868 0.102 0.000 0.869 38 T HN 1.326 nan 8.240 nan 0.000 0.466 39 C N 2.232 121.641 119.300 0.182 0.000 3.727 39 C HA -0.063 4.397 4.460 -0.001 0.000 0.293 39 C C -0.825 174.138 174.990 -0.045 0.000 1.339 39 C CA -0.453 58.645 59.018 0.132 0.000 2.150 39 C CB -2.382 25.457 27.740 0.165 0.000 1.383 39 C HN 0.451 nan 8.230 nan 0.000 0.614 40 P HA -0.126 nan 4.420 nan 0.000 0.216 40 P C 1.555 178.732 177.300 -0.206 0.000 1.150 40 P CA 1.931 65.050 63.100 0.033 0.000 0.843 40 P CB 0.066 31.792 31.700 0.043 0.000 0.787 41 S N -1.120 114.324 115.700 -0.427 0.000 2.442 41 S HA -0.089 4.380 4.470 -0.001 0.000 0.236 41 S C 1.846 175.932 174.600 -0.856 0.000 1.007 41 S CA 0.816 58.525 58.200 -0.818 0.000 0.965 41 S CB -0.994 61.501 63.200 -1.175 0.000 0.773 41 S HN 0.008 nan 8.310 nan 0.000 0.504 42 V N 0.172 119.541 119.914 -0.909 0.000 2.515 42 V HA -0.120 4.000 4.120 -0.001 0.000 0.250 42 V C 1.357 177.099 176.094 -0.586 0.000 1.058 42 V CA 1.391 63.197 62.300 -0.823 0.000 1.064 42 V CB -0.692 30.553 31.823 -0.962 0.000 0.675 42 V HN 0.554 nan 8.190 nan 0.000 0.461 43 Y N -0.477 119.800 120.300 -0.037 0.000 2.458 43 Y HA 0.341 4.892 4.550 0.000 0.000 0.256 43 Y C 1.116 177.041 175.900 0.042 0.000 1.159 43 Y CA -0.947 57.175 58.100 0.036 0.000 1.261 43 Y CB -0.033 38.447 38.460 0.032 0.000 1.119 43 Y HN 0.261 nan 8.280 nan 0.000 0.524 44 E N 1.656 121.891 120.200 0.057 0.000 2.227 44 E HA 0.539 4.889 4.350 -0.001 0.000 0.282 44 E C -0.385 176.283 176.600 0.114 0.000 1.015 44 E CA -0.626 55.829 56.400 0.092 0.000 0.823 44 E CB 0.984 30.733 29.700 0.082 0.000 1.081 44 E HN 0.224 nan 8.360 nan 0.000 0.396 45 A N 4.618 127.508 122.820 0.116 0.000 2.488 45 A HA 0.107 4.427 4.320 -0.001 0.000 0.249 45 A C 0.048 177.690 177.584 0.097 0.000 1.083 45 A CA 0.026 52.128 52.037 0.109 0.000 0.768 45 A CB -0.308 18.735 19.000 0.072 0.000 1.017 45 A HN 0.995 nan 8.150 nan 0.000 0.496 46 N N 0.419 119.184 118.700 0.109 0.000 2.667 46 N HA -0.210 4.530 4.740 -0.001 0.000 0.263 46 N C -0.459 175.090 175.510 0.065 0.000 1.038 46 N CA 1.324 54.423 53.050 0.082 0.000 0.749 46 N CB -1.439 37.069 38.487 0.035 0.000 0.892 46 N HN 0.929 nan 8.380 nan 0.000 0.546 47 H N 0.177 119.245 119.070 -0.003 0.000 2.646 47 H HA 0.368 4.924 4.556 -0.001 0.000 0.325 47 H C -2.328 172.979 175.328 -0.036 0.000 1.075 47 H CA -1.801 54.225 56.048 -0.036 0.000 1.421 47 H CB 0.874 30.581 29.762 -0.092 0.000 1.461 47 H HN 0.034 nan 8.280 nan 0.000 0.525 48 P HA 0.103 nan 4.420 nan 0.000 0.271 48 P C 0.425 177.662 177.300 -0.106 0.000 1.233 48 P CA 1.389 64.357 63.100 -0.221 0.000 0.764 48 P CB 0.945 32.489 31.700 -0.259 0.000 0.825 49 G N 3.019 111.810 108.800 -0.016 0.000 2.259 49 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 49 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 49 G C 0.362 175.278 174.900 0.026 0.000 1.001 49 G CA -0.256 44.863 45.100 0.031 0.000 0.627 49 G HN 0.491 nan 8.290 nan 0.000 0.501 50 L N 1.048 122.291 121.223 0.034 0.000 3.289 50 L HA 0.416 4.756 4.340 -0.001 0.000 0.291 50 L C 0.445 177.332 176.870 0.030 0.000 1.279 50 L CA -0.217 54.584 54.840 -0.064 0.000 1.025 50 L CB 1.097 43.010 42.059 -0.243 0.000 1.413 50 L HN 0.281 nan 8.230 nan 0.000 0.593 51 E N 1.825 122.042 120.200 0.027 0.000 2.194 51 E HA 0.322 4.672 4.350 -0.001 0.000 0.284 51 E C -0.487 176.120 176.600 0.011 0.000 1.035 51 E CA -0.376 56.051 56.400 0.044 0.000 0.836 51 E CB 0.943 30.654 29.700 0.020 0.000 1.070 51 E HN 0.238 nan 8.360 nan 0.000 0.401 52 I N 6.711 127.300 120.570 0.032 0.000 2.342 52 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 52 I C -2.006 174.112 176.117 0.003 0.000 1.010 52 I CA -2.387 58.859 61.300 -0.090 0.000 1.308 52 I CB 1.116 38.914 38.000 -0.336 0.000 1.400 52 I HN 0.386 nan 8.210 nan 0.000 0.488 53 P HA -0.077 nan 4.420 nan 0.000 0.257 53 P C -0.351 176.992 177.300 0.072 0.000 1.162 53 P CA 0.564 63.668 63.100 0.007 0.000 0.762 53 P CB 0.075 31.763 31.700 -0.020 0.000 0.753 54 N N 0.401 119.152 118.700 0.084 0.000 2.725 54 N HA -0.249 4.491 4.740 -0.001 0.000 0.249 54 N C -0.569 175.060 175.510 0.198 0.000 1.103 54 N CA 0.995 54.110 53.050 0.108 0.000 0.707 54 N CB -1.888 36.657 38.487 0.096 0.000 1.043 54 N HN 0.394 nan 8.380 nan 0.000 0.553 55 F N 0.812 120.783 119.950 0.035 0.000 2.539 55 F HA 0.419 4.946 4.527 -0.001 0.000 0.318 55 F C -0.520 175.317 175.800 0.061 0.000 1.135 55 F CA -0.834 57.208 58.000 0.071 0.000 0.915 55 F CB 1.285 40.359 39.000 0.125 0.000 1.176 55 F HN -0.207 nan 8.300 nan 0.000 0.440 56 K N 5.001 125.015 120.400 -0.644 0.000 2.263 56 K HA 0.746 5.066 4.320 -0.001 0.000 0.272 56 K C -0.172 175.955 176.600 -0.787 0.000 1.033 56 K CA -0.493 55.509 56.287 -0.476 0.000 0.884 56 K CB 1.350 33.690 32.500 -0.267 0.000 1.107 56 K HN 0.977 nan 8.250 nan 0.000 0.460 57 G N 0.829 109.417 108.800 -0.353 0.000 2.369 57 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.293 57 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.293 57 G C -0.959 174.107 174.900 0.277 0.000 1.301 57 G CA -0.773 44.282 45.100 -0.074 0.000 0.913 57 G HN 0.520 nan 8.290 nan 0.000 0.540 58 S N -1.054 114.858 115.700 0.355 0.000 2.707 58 S HA 0.624 5.094 4.470 -0.001 0.000 0.276 58 S C 1.125 175.965 174.600 0.401 0.000 1.179 58 S CA 0.268 58.659 58.200 0.319 0.000 0.992 58 S CB 1.381 64.723 63.200 0.237 0.000 1.030 58 S HN 1.333 nan 8.310 nan 0.000 0.554 59 F N 0.578 120.578 119.950 0.083 0.000 2.186 59 F HA 0.016 4.542 4.527 -0.001 0.000 0.299 59 F C 1.808 177.657 175.800 0.081 0.000 1.090 59 F CA 1.221 59.240 58.000 0.032 0.000 1.307 59 F CB -0.523 38.399 39.000 -0.129 0.000 1.019 59 F HN 0.562 nan 8.300 nan 0.000 0.489 60 L N 0.675 121.998 121.223 0.166 0.000 2.017 60 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 60 L C 2.003 178.937 176.870 0.107 0.000 1.073 60 L CA 2.129 57.036 54.840 0.111 0.000 0.745 60 L CB -1.240 40.968 42.059 0.248 0.000 0.894 60 L HN 0.033 nan 8.230 nan 0.000 0.432 61 D N -1.213 119.332 120.400 0.242 0.000 2.133 61 D HA -0.277 4.363 4.640 -0.001 0.000 0.195 61 D C 1.800 178.107 176.300 0.012 0.000 0.997 61 D CA 1.668 55.854 54.000 0.311 0.000 0.840 61 D CB -0.491 40.627 40.800 0.529 0.000 0.947 61 D HN 0.608 nan 8.370 nan 0.000 0.452 62 W N 1.763 122.882 121.300 -0.301 0.000 2.355 62 W HA -0.106 4.553 4.660 -0.001 0.000 0.309 62 W C 2.459 178.654 176.519 -0.541 0.000 1.206 62 W CA 2.314 59.181 57.345 -0.797 0.000 1.284 62 W CB -0.350 28.482 29.460 -1.046 0.000 1.145 62 W HN -0.035 nan 8.180 nan 0.000 0.502 63 A N 0.050 122.660 122.820 -0.350 0.000 1.877 63 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 63 A C 1.933 179.259 177.584 -0.430 0.000 1.186 63 A CA 1.883 53.663 52.037 -0.429 0.000 0.620 63 A CB -1.215 17.604 19.000 -0.302 0.000 0.822 63 A HN 0.413 nan 8.150 nan 0.000 0.443 64 L N 0.748 121.799 121.223 -0.288 0.000 2.005 64 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 64 L C 2.798 179.500 176.870 -0.281 0.000 1.072 64 L CA 2.869 57.601 54.840 -0.180 0.000 0.744 64 L CB -0.816 41.252 42.059 0.015 0.000 0.895 64 L HN 0.500 nan 8.230 nan 0.000 0.433 65 S N -0.986 114.324 115.700 -0.651 0.000 2.368 65 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 65 S C 1.886 176.138 174.600 -0.580 0.000 1.030 65 S CA 1.417 59.073 58.200 -0.908 0.000 0.999 65 S CB -1.100 61.279 63.200 -1.369 0.000 0.844 65 S HN 0.602 nan 8.310 nan 0.000 0.459 66 N N 1.257 119.512 118.700 -0.742 0.000 2.166 66 N HA -0.061 4.679 4.740 -0.001 0.000 0.186 66 N C 1.714 176.945 175.510 -0.464 0.000 1.019 66 N CA 1.409 54.046 53.050 -0.688 0.000 0.856 66 N CB -0.377 37.452 38.487 -1.096 0.000 0.993 66 N HN 0.334 nan 8.380 nan 0.000 0.426 67 L N 2.178 123.139 121.223 -0.438 0.000 2.046 67 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 67 L C 1.981 178.648 176.870 -0.339 0.000 1.077 67 L CA 1.659 56.251 54.840 -0.413 0.000 0.747 67 L CB -0.456 41.378 42.059 -0.375 0.000 0.896 67 L HN 0.090 nan 8.230 nan 0.000 0.432 68 E N -0.415 119.704 120.200 -0.134 0.000 2.077 68 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 68 E C 2.273 178.937 176.600 0.107 0.000 0.989 68 E CA 1.638 58.113 56.400 0.125 0.000 0.800 68 E CB -0.225 29.609 29.700 0.224 0.000 0.746 68 E HN 0.569 nan 8.360 nan 0.000 0.452 69 I N 1.183 121.726 120.570 -0.044 0.000 2.226 69 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 69 I C 2.595 178.696 176.117 -0.027 0.000 1.100 69 I CA 0.999 62.278 61.300 -0.036 0.000 1.374 69 I CB -0.356 37.584 38.000 -0.100 0.000 1.057 69 I HN 0.076 nan 8.210 nan 0.000 0.413 70 A N 0.136 122.914 122.820 -0.070 0.000 1.877 70 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 70 A C 2.123 179.739 177.584 0.053 0.000 1.186 70 A CA 1.620 53.640 52.037 -0.029 0.000 0.620 70 A CB -1.195 17.769 19.000 -0.060 0.000 0.822 70 A HN 0.484 nan 8.150 nan 0.000 0.443 71 H N -0.079 118.955 119.070 -0.059 0.000 2.423 71 H HA -0.093 4.462 4.556 -0.001 0.000 0.297 71 H C 2.658 177.904 175.328 -0.137 0.000 1.075 71 H CA 1.044 57.027 56.048 -0.107 0.000 1.342 71 H CB 0.112 29.797 29.762 -0.128 0.000 1.395 71 H HN 0.716 nan 8.280 nan 0.000 0.530 72 S N 1.202 116.968 115.700 0.110 0.000 2.399 72 S HA -0.137 4.332 4.470 -0.001 0.000 0.231 72 S C 1.950 176.506 174.600 -0.073 0.000 1.022 72 S CA 0.684 58.950 58.200 0.110 0.000 0.983 72 S CB -0.130 63.207 63.200 0.229 0.000 0.803 72 S HN 0.368 nan 8.310 nan 0.000 0.480 73 R N 1.174 121.563 120.500 -0.185 0.000 2.189 73 R HA 0.162 4.502 4.340 -0.001 0.000 0.223 73 R C 1.695 177.579 176.300 -0.695 0.000 1.092 73 R CA 1.408 57.204 56.100 -0.507 0.000 0.989 73 R CB -0.539 29.394 30.300 -0.612 0.000 0.876 73 R HN 0.737 nan 8.270 nan 0.000 0.457 74 I N -2.137 118.209 120.570 -0.375 0.000 3.856 74 I HA 0.279 4.449 4.170 -0.001 0.000 0.333 74 I C -0.423 175.593 176.117 -0.169 0.000 1.525 74 I CA -0.394 60.750 61.300 -0.260 0.000 1.173 74 I CB 0.238 38.147 38.000 -0.152 0.000 1.175 74 I HN -0.006 nan 8.210 nan 0.000 0.424 75 R N 0.203 120.612 120.500 -0.151 0.000 3.908 75 R HA -0.199 4.141 4.340 -0.001 0.000 0.381 75 R C 1.506 177.726 176.300 -0.133 0.000 1.135 75 R CA 1.002 57.048 56.100 -0.089 0.000 0.990 75 R CB -2.126 28.150 30.300 -0.040 0.000 1.557 75 R HN 0.532 nan 8.270 nan 0.000 0.535 76 R N 0.965 121.300 120.500 -0.275 0.000 2.080 76 R HA -0.113 4.227 4.340 -0.001 0.000 0.236 76 R C 1.102 177.052 176.300 -0.584 0.000 1.137 76 R CA 2.172 57.962 56.100 -0.516 0.000 0.943 76 R CB -0.177 29.633 30.300 -0.817 0.000 0.846 76 R HN 0.211 nan 8.270 nan 0.000 0.431 77 F N 0.978 120.913 119.950 -0.025 0.000 2.804 77 F HA 0.131 4.658 4.527 -0.000 0.000 0.303 77 F C 1.528 177.297 175.800 -0.053 0.000 1.154 77 F CA 0.346 58.317 58.000 -0.048 0.000 1.401 77 F CB 0.081 39.060 39.000 -0.035 0.000 1.106 77 F HN 0.123 nan 8.300 nan 0.000 0.568 78 E N -0.694 119.538 120.200 0.052 0.000 2.371 78 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 78 E C 0.924 177.492 176.600 -0.053 0.000 1.012 78 E CA 0.114 56.573 56.400 0.099 0.000 0.860 78 E CB 0.144 29.970 29.700 0.209 0.000 0.811 78 E HN 0.086 nan 8.360 nan 0.000 0.502 79 S N 1.309 116.873 115.700 -0.227 0.000 2.545 79 S HA 0.083 4.553 4.470 -0.001 0.000 0.275 79 S C -1.494 172.803 174.600 -0.506 0.000 1.299 79 S CA -1.660 56.143 58.200 -0.662 0.000 1.048 79 S CB 0.912 63.818 63.200 -0.489 0.000 0.938 79 S HN -0.041 nan 8.310 nan 0.000 0.496 80 P HA -0.109 nan 4.420 nan 0.000 0.222 80 P C 0.471 177.683 177.300 -0.148 0.000 1.147 80 P CA 0.976 63.898 63.100 -0.295 0.000 0.790 80 P CB -0.046 31.561 31.700 -0.155 0.000 0.780 81 D N -1.062 119.154 120.400 -0.307 0.000 2.340 81 D HA -0.010 4.630 4.640 -0.001 0.000 0.220 81 D C 0.245 176.549 176.300 0.006 0.000 1.039 81 D CA 0.372 54.353 54.000 -0.031 0.000 0.866 81 D CB -0.196 40.502 40.800 -0.169 0.000 0.913 81 D HN 0.129 nan 8.370 nan 0.000 0.523 82 E N 0.508 120.677 120.200 -0.053 0.000 2.145 82 E HA 0.352 4.701 4.350 -0.001 0.000 0.270 82 E C -0.634 176.060 176.600 0.158 0.000 0.906 82 E CA -0.357 56.081 56.400 0.064 0.000 0.761 82 E CB 1.879 31.557 29.700 -0.038 0.000 1.116 82 E HN -0.060 nan 8.360 nan 0.000 0.408 83 T N 4.847 119.432 114.554 0.051 0.000 2.786 83 T HA 0.403 4.752 4.350 -0.001 0.000 0.283 83 T C -2.373 172.167 174.700 -0.267 0.000 0.992 83 T CA -1.492 60.486 62.100 -0.204 0.000 0.954 83 T CB 1.758 70.243 68.868 -0.638 0.000 0.934 83 T HN 0.221 nan 8.240 nan 0.000 0.440 84 P HA 0.290 nan 4.420 nan 0.000 0.278 84 P C 0.037 177.053 177.300 -0.472 0.000 1.238 84 P CA -0.561 62.144 63.100 -0.657 0.000 0.794 84 P CB 1.003 32.022 31.700 -1.135 0.000 0.955 85 F N 0.424 120.209 119.950 -0.276 0.000 2.367 85 F HA 0.121 4.648 4.527 0.000 0.000 0.298 85 F C 1.170 176.562 175.800 -0.679 0.000 1.094 85 F CA 1.158 58.913 58.000 -0.409 0.000 1.409 85 F CB -0.269 38.504 39.000 -0.378 0.000 1.064 85 F HN 0.133 nan 8.300 nan 0.000 0.528 86 F N 0.891 120.825 119.950 -0.027 0.000 2.523 86 F HA 0.326 4.854 4.527 0.001 0.000 0.322 86 F C -1.584 174.131 175.800 -0.141 0.000 1.361 86 F CA -2.515 55.452 58.000 -0.055 0.000 1.151 86 F CB 0.092 39.081 39.000 -0.018 0.000 1.391 86 F HN -0.231 nan 8.300 nan 0.000 0.566 87 P HA -0.230 nan 4.420 nan 0.000 0.218 87 P C 0.918 178.184 177.300 -0.056 0.000 1.146 87 P CA 1.727 64.749 63.100 -0.131 0.000 0.813 87 P CB 0.246 31.854 31.700 -0.154 0.000 0.778 88 D N -0.347 120.052 120.400 -0.001 0.000 2.277 88 D HA -0.112 4.528 4.640 -0.001 0.000 0.208 88 D C 1.466 177.782 176.300 0.027 0.000 0.962 88 D CA 0.830 54.839 54.000 0.016 0.000 0.865 88 D CB -0.321 40.498 40.800 0.033 0.000 0.939 88 D HN 0.148 nan 8.370 nan 0.000 0.510 89 K N 0.971 121.400 120.400 0.047 0.000 2.323 89 K HA 0.181 4.500 4.320 -0.001 0.000 0.197 89 K C 1.453 178.056 176.600 0.005 0.000 1.043 89 K CA -0.225 56.078 56.287 0.025 0.000 0.997 89 K CB 0.359 32.868 32.500 0.016 0.000 0.807 89 K HN 0.450 nan 8.250 nan 0.000 0.497 90 I N 0.966 121.533 120.570 -0.004 0.000 2.710 90 I HA -0.035 4.135 4.170 -0.001 0.000 0.286 90 I C 0.169 176.300 176.117 0.024 0.000 1.181 90 I CA -0.091 61.217 61.300 0.014 0.000 1.430 90 I CB 0.432 38.424 38.000 -0.013 0.000 1.367 90 I HN -0.113 nan 8.210 nan 0.000 0.577 91 Q N 4.821 124.641 119.800 0.034 0.000 2.199 91 Q HA 0.404 4.743 4.340 -0.001 0.000 0.205 91 Q C -0.682 175.330 176.000 0.020 0.000 1.001 91 Q CA -0.798 55.016 55.803 0.019 0.000 1.019 91 Q CB 1.077 29.817 28.738 0.002 0.000 1.132 91 Q HN 0.668 nan 8.270 nan 0.000 0.530 92 K N 0.199 120.605 120.400 0.010 0.000 2.118 92 K HA 0.234 4.553 4.320 -0.001 0.000 0.267 92 K C -0.115 176.464 176.600 -0.036 0.000 0.991 92 K CA -0.202 56.089 56.287 0.007 0.000 0.916 92 K CB 1.252 33.766 32.500 0.023 0.000 1.041 92 K HN 0.523 nan 8.250 nan 0.000 0.455 93 S N 2.432 118.101 115.700 -0.052 0.000 2.562 93 S HA 0.049 4.519 4.470 -0.001 0.000 0.281 93 S C 0.586 175.162 174.600 -0.041 0.000 1.333 93 S CA -0.496 57.624 58.200 -0.133 0.000 1.052 93 S CB 0.117 63.270 63.200 -0.078 0.000 0.884 93 S HN 0.533 nan 8.310 nan 0.000 0.506 94 F N 3.329 123.291 119.950 0.019 0.000 2.641 94 F HA 0.521 5.048 4.527 -0.000 0.000 0.302 94 F C -0.329 175.475 175.800 0.007 0.000 1.098 94 F CA -1.021 56.986 58.000 0.013 0.000 1.318 94 F CB -0.856 38.151 39.000 0.012 0.000 1.035 94 F HN 0.232 nan 8.300 nan 0.000 0.551 95 L N 1.121 122.509 121.223 0.274 0.000 2.322 95 L HA 0.568 4.908 4.340 -0.001 0.000 0.269 95 L C -2.318 174.602 176.870 0.083 0.000 1.012 95 L CA -2.315 52.637 54.840 0.187 0.000 0.815 95 L CB 1.582 43.722 42.059 0.136 0.000 1.295 95 L HN -0.267 nan 8.230 nan 0.000 0.438 96 P HA 0.052 nan 4.420 nan 0.000 0.263 96 P C -0.833 176.467 177.300 -0.000 0.000 1.195 96 P CA 0.105 63.219 63.100 0.023 0.000 0.762 96 P CB 0.570 32.277 31.700 0.012 0.000 0.799 97 S N 2.721 118.418 115.700 -0.006 0.000 2.572 97 S HA 0.191 4.660 4.470 -0.001 0.000 0.279 97 S C 0.645 175.197 174.600 -0.079 0.000 1.341 97 S CA -0.268 57.917 58.200 -0.025 0.000 1.043 97 S CB 0.032 63.230 63.200 -0.004 0.000 0.887 97 S HN 0.283 nan 8.310 nan 0.000 0.516 98 I N 2.515 122.995 120.570 -0.150 0.000 2.428 98 I HA 0.165 4.334 4.170 -0.001 0.000 0.289 98 I C 0.482 176.376 176.117 -0.372 0.000 1.019 98 I CA -0.301 60.802 61.300 -0.329 0.000 1.351 98 I CB 0.742 38.391 38.000 -0.584 0.000 1.412 98 I HN 0.565 nan 8.210 nan 0.000 0.513 99 N N 5.230 123.755 118.700 -0.292 0.000 2.469 99 N HA 0.194 4.934 4.740 -0.001 0.000 0.239 99 N C -1.382 174.032 175.510 -0.159 0.000 1.053 99 N CA -0.349 52.605 53.050 -0.159 0.000 0.937 99 N CB 0.293 38.738 38.487 -0.071 0.000 1.163 99 N HN 0.281 nan 8.380 nan 0.000 0.509 100 Y N 3.922 124.242 120.300 0.032 0.000 2.365 100 Y HA 0.304 4.854 4.550 0.000 0.000 0.340 100 Y C -1.504 174.424 175.900 0.047 0.000 1.016 100 Y CA -2.137 55.994 58.100 0.051 0.000 1.196 100 Y CB 0.513 39.004 38.460 0.052 0.000 1.167 100 Y HN 0.473 nan 8.280 nan 0.000 0.509 101 P HA 0.025 nan 4.420 nan 0.000 0.271 101 P C -1.170 176.205 177.300 0.126 0.000 1.218 101 P CA -0.605 62.572 63.100 0.130 0.000 0.780 101 P CB 0.924 32.689 31.700 0.108 0.000 0.901 102 Q N 2.163 122.011 119.800 0.080 0.000 2.262 102 Q HA 0.163 4.502 4.340 -0.001 0.000 0.272 102 Q C 0.163 176.197 176.000 0.057 0.000 1.076 102 Q CA 0.088 55.922 55.803 0.052 0.000 0.905 102 Q CB 0.428 29.177 28.738 0.018 0.000 1.182 102 Q HN 0.439 nan 8.270 nan 0.000 0.390 103 I N 2.044 122.654 120.570 0.067 0.000 3.445 103 I HA 0.076 4.246 4.170 -0.001 0.000 0.288 103 I C 0.620 176.758 176.117 0.036 0.000 1.198 103 I CA -0.004 61.347 61.300 0.085 0.000 1.417 103 I CB 0.354 38.459 38.000 0.175 0.000 1.205 103 I HN 0.567 nan 8.210 nan 0.000 0.448 104 L N 0.525 121.731 121.223 -0.028 0.000 2.365 104 L HA 0.591 4.931 4.340 -0.001 0.000 0.267 104 L C 0.477 177.275 176.870 -0.121 0.000 1.033 104 L CA -0.892 53.904 54.840 -0.074 0.000 0.802 104 L CB 1.010 42.945 42.059 -0.206 0.000 1.267 104 L HN 0.011 nan 8.230 nan 0.000 0.457 105 A N 0.909 123.603 122.820 -0.211 0.000 2.466 105 A HA 0.220 4.540 4.320 -0.001 0.000 0.238 105 A C -1.738 175.503 177.584 -0.571 0.000 1.074 105 A CA -0.744 50.994 52.037 -0.500 0.000 0.774 105 A CB -0.324 18.093 19.000 -0.972 0.000 1.015 105 A HN 0.623 nan 8.150 nan 0.000 0.498 106 P HA -0.217 nan 4.420 nan 0.000 0.216 106 P C 0.852 177.997 177.300 -0.259 0.000 1.153 106 P CA 2.088 65.041 63.100 -0.245 0.000 0.858 106 P CB -0.200 31.433 31.700 -0.112 0.000 0.789 107 Y N -1.806 118.438 120.300 -0.093 0.000 2.632 107 Y HA 0.321 4.873 4.550 0.003 0.000 0.301 107 Y C 2.038 177.898 175.900 -0.066 0.000 1.172 107 Y CA -0.180 57.868 58.100 -0.088 0.000 1.328 107 Y CB -1.820 36.569 38.460 -0.118 0.000 1.016 107 Y HN -0.144 nan 8.280 nan 0.000 0.529 108 A N 1.821 124.422 122.820 -0.366 0.000 1.940 108 A HA -0.191 4.128 4.320 -0.001 0.000 0.221 108 A C 0.033 177.607 177.584 -0.017 0.000 1.190 108 A CA 1.929 53.897 52.037 -0.116 0.000 0.647 108 A CB -1.787 17.116 19.000 -0.163 0.000 0.821 108 A HN 0.458 nan 8.150 nan 0.000 0.457 109 P HA -0.097 nan 4.420 nan 0.000 0.222 109 P C 0.923 178.206 177.300 -0.028 0.000 1.147 109 P CA 1.214 64.283 63.100 -0.052 0.000 0.790 109 P CB -0.017 31.651 31.700 -0.052 0.000 0.780 110 E N -0.999 119.218 120.200 0.029 0.000 2.358 110 E HA -0.000 4.349 4.350 -0.001 0.000 0.195 110 E C 0.097 176.729 176.600 0.054 0.000 1.010 110 E CA 0.268 56.686 56.400 0.030 0.000 0.856 110 E CB 0.017 29.749 29.700 0.052 0.000 0.795 110 E HN 0.050 nan 8.360 nan 0.000 0.504 111 V N 3.200 123.191 119.914 0.128 0.000 2.352 111 V HA 0.111 4.230 4.120 -0.001 0.000 0.253 111 V C -0.154 176.069 176.094 0.216 0.000 1.083 111 V CA -0.314 62.111 62.300 0.209 0.000 0.993 111 V CB -0.044 31.957 31.823 0.296 0.000 1.111 111 V HN 0.134 nan 8.190 nan 0.000 0.490 112 N N 3.831 122.637 118.700 0.175 0.000 2.533 112 N HA 0.289 5.028 4.740 -0.001 0.000 0.289 112 N C -0.713 174.882 175.510 0.142 0.000 1.103 112 N CA -0.488 52.637 53.050 0.125 0.000 0.877 112 N CB 1.429 39.847 38.487 -0.114 0.000 1.419 112 N HN 0.387 nan 8.380 nan 0.000 0.517 113 Y N 1.743 122.200 120.300 0.261 0.000 2.571 113 Y HA 0.297 4.844 4.550 -0.005 0.000 0.275 113 Y C 1.520 177.423 175.900 0.005 0.000 1.179 113 Y CA -0.410 57.729 58.100 0.065 0.000 1.242 113 Y CB 0.067 38.502 38.460 -0.041 0.000 1.126 113 Y HN 0.488 nan 8.280 nan 0.000 0.524 114 N N 0.563 119.264 118.700 0.002 0.000 2.205 114 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 114 N C 1.190 176.663 175.510 -0.062 0.000 1.015 114 N CA 1.494 54.398 53.050 -0.244 0.000 0.862 114 N CB -0.045 37.884 38.487 -0.929 0.000 0.986 114 N HN 0.400 nan 8.380 nan 0.000 0.429 115 D N 0.598 120.953 120.400 -0.075 0.000 2.117 115 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 115 D C 1.869 178.185 176.300 0.027 0.000 0.987 115 D CA 0.892 54.878 54.000 -0.024 0.000 0.829 115 D CB -0.047 40.711 40.800 -0.071 0.000 0.961 115 D HN 0.359 nan 8.370 nan 0.000 0.460 116 K N 0.538 120.950 120.400 0.021 0.000 2.057 116 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 116 K C 2.233 178.890 176.600 0.095 0.000 1.050 116 K CA 0.654 56.973 56.287 0.053 0.000 0.935 116 K CB -0.055 32.491 32.500 0.077 0.000 0.715 116 K HN 0.061 nan 8.250 nan 0.000 0.439 117 I N 1.123 121.768 120.570 0.125 0.000 2.179 117 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 117 I C 2.584 178.831 176.117 0.217 0.000 1.088 117 I CA 1.270 62.667 61.300 0.162 0.000 1.357 117 I CB -0.267 37.839 38.000 0.177 0.000 1.051 117 I HN 0.227 nan 8.210 nan 0.000 0.409 118 K N 1.016 121.570 120.400 0.257 0.000 2.063 118 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 118 K C 2.256 178.959 176.600 0.171 0.000 1.048 118 K CA 1.333 57.763 56.287 0.238 0.000 0.928 118 K CB 0.100 32.737 32.500 0.230 0.000 0.713 118 K HN 0.063 nan 8.250 nan 0.000 0.442 119 K N 0.428 120.898 120.400 0.117 0.000 2.002 119 K HA -0.119 4.201 4.320 -0.001 0.000 0.209 119 K C 2.163 178.788 176.600 0.042 0.000 1.048 119 K CA 1.660 57.986 56.287 0.064 0.000 0.930 119 K CB -0.483 32.044 32.500 0.045 0.000 0.714 119 K HN 0.272 nan 8.250 nan 0.000 0.438 120 V N -1.106 118.846 119.914 0.063 0.000 2.626 120 V HA -0.191 3.928 4.120 -0.001 0.000 0.252 120 V C 2.241 178.351 176.094 0.025 0.000 1.067 120 V CA 1.304 63.623 62.300 0.032 0.000 1.081 120 V CB -1.023 30.824 31.823 0.040 0.000 0.686 120 V HN 0.184 nan 8.190 nan 0.000 0.468 121 Y N 1.295 121.577 120.300 -0.030 0.000 2.145 121 Y HA -0.128 4.421 4.550 -0.002 0.000 0.286 121 Y C 2.192 178.003 175.900 -0.149 0.000 1.145 121 Y CA 2.150 60.218 58.100 -0.053 0.000 1.148 121 Y CB -0.205 38.253 38.460 -0.002 0.000 0.981 121 Y HN 0.231 nan 8.280 nan 0.000 0.507 122 I N 0.125 120.563 120.570 -0.220 0.000 2.163 122 I HA -0.260 3.910 4.170 -0.001 0.000 0.240 122 I C 2.175 178.088 176.117 -0.340 0.000 1.081 122 I CA 1.844 62.870 61.300 -0.456 0.000 1.353 122 I CB -0.389 37.393 38.000 -0.365 0.000 1.054 122 I HN 0.272 nan 8.210 nan 0.000 0.407 123 E N 0.545 120.632 120.200 -0.188 0.000 2.216 123 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 123 E C 1.808 178.322 176.600 -0.144 0.000 0.988 123 E CA 0.825 57.145 56.400 -0.134 0.000 0.834 123 E CB 0.173 29.829 29.700 -0.073 0.000 0.772 123 E HN 0.500 nan 8.360 nan 0.000 0.479 124 K N -0.339 119.964 120.400 -0.162 0.000 2.403 124 K HA 0.215 4.534 4.320 -0.001 0.000 0.199 124 K C 2.019 178.484 176.600 -0.226 0.000 1.199 124 K CA 0.067 56.258 56.287 -0.161 0.000 0.924 124 K CB 0.569 33.006 32.500 -0.106 0.000 1.137 124 K HN 0.010 nan 8.250 nan 0.000 0.510 125 I N 1.559 121.960 120.570 -0.281 0.000 2.339 125 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 125 I C 2.111 177.959 176.117 -0.448 0.000 1.096 125 I CA 0.589 61.673 61.300 -0.360 0.000 1.408 125 I CB -0.131 37.682 38.000 -0.310 0.000 1.092 125 I HN 0.012 nan 8.210 nan 0.000 0.423 126 I N 1.529 121.764 120.570 -0.558 0.000 2.118 126 I HA -0.209 3.961 4.170 -0.001 0.000 0.241 126 I C -0.103 175.869 176.117 -0.242 0.000 1.070 126 I CA 2.275 63.314 61.300 -0.435 0.000 1.327 126 I CB -2.604 35.121 38.000 -0.458 0.000 1.034 126 I HN 0.105 nan 8.210 nan 0.000 0.405 127 P HA -0.116 nan 4.420 nan 0.000 0.219 127 P C 2.115 179.312 177.300 -0.171 0.000 1.146 127 P CA 1.205 64.213 63.100 -0.152 0.000 0.808 127 P CB 0.080 31.690 31.700 -0.150 0.000 0.779 128 L N -1.393 119.676 121.223 -0.256 0.000 2.249 128 L HA 0.032 4.372 4.340 -0.001 0.000 0.207 128 L C 2.178 178.976 176.870 -0.119 0.000 1.090 128 L CA 0.885 55.526 54.840 -0.331 0.000 0.802 128 L CB -0.502 41.242 42.059 -0.525 0.000 0.947 128 L HN -0.012 nan 8.230 nan 0.000 0.453 129 I N -4.607 115.877 120.570 -0.143 0.000 3.645 129 I HA 0.148 4.318 4.170 -0.001 0.000 0.300 129 I C 0.950 177.069 176.117 0.002 0.000 1.260 129 I CA -0.097 61.164 61.300 -0.066 0.000 1.365 129 I CB 0.030 37.923 38.000 -0.179 0.000 1.077 129 I HN -0.086 nan 8.210 nan 0.000 0.439 130 S N 2.018 117.718 115.700 -0.000 0.000 2.579 130 S HA 0.042 4.511 4.470 -0.001 0.000 0.275 130 S C 1.017 175.657 174.600 0.068 0.000 1.345 130 S CA -0.303 57.931 58.200 0.058 0.000 1.031 130 S CB 1.548 64.785 63.200 0.062 0.000 0.892 130 S HN 0.359 nan 8.310 nan 0.000 0.529 131 K N 1.436 121.886 120.400 0.084 0.000 2.148 131 K HA -0.069 4.251 4.320 -0.001 0.000 0.204 131 K C 0.575 177.213 176.600 0.064 0.000 1.050 131 K CA 0.901 57.230 56.287 0.070 0.000 0.942 131 K CB 0.139 32.675 32.500 0.060 0.000 0.724 131 K HN 0.712 nan 8.250 nan 0.000 0.446 132 R N -1.422 119.121 120.500 0.071 0.000 2.752 132 R HA 0.265 4.605 4.340 -0.001 0.000 0.277 132 R C -1.521 174.818 176.300 0.066 0.000 1.024 132 R CA -1.047 55.090 56.100 0.061 0.000 0.866 132 R CB 0.305 30.637 30.300 0.054 0.000 1.278 132 R HN -0.204 nan 8.270 nan 0.000 0.473 133 D N -0.504 119.929 120.400 0.055 0.000 2.348 133 D HA 0.518 5.158 4.640 -0.001 0.000 0.249 133 D C 0.399 176.739 176.300 0.066 0.000 1.110 133 D CA 1.446 55.480 54.000 0.057 0.000 0.967 133 D CB 1.564 42.390 40.800 0.042 0.000 1.139 133 D HN 0.828 nan 8.370 nan 0.000 0.466 134 G N 1.275 110.119 108.800 0.073 0.000 2.662 134 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 134 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 134 G C -0.947 174.018 174.900 0.108 0.000 1.271 134 G CA -0.809 44.338 45.100 0.078 0.000 0.816 134 G HN 0.450 nan 8.290 nan 0.000 0.608 135 D N 0.266 120.738 120.400 0.120 0.000 2.302 135 D HA 0.462 5.102 4.640 -0.001 0.000 0.248 135 D C -0.216 176.134 176.300 0.082 0.000 1.094 135 D CA 0.218 54.336 54.000 0.196 0.000 0.897 135 D CB 1.719 42.688 40.800 0.282 0.000 1.200 135 D HN 0.429 nan 8.370 nan 0.000 0.429 136 D N 1.719 122.136 120.400 0.028 0.000 2.462 136 D HA 0.091 4.730 4.640 -0.001 0.000 0.249 136 D C 0.700 176.671 176.300 -0.547 0.000 1.117 136 D CA -0.575 53.355 54.000 -0.117 0.000 0.900 136 D CB 0.737 41.553 40.800 0.026 0.000 1.039 136 D HN -0.061 nan 8.370 nan 0.000 0.516 137 K N 1.709 121.738 120.400 -0.619 0.000 2.228 137 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 137 K C 0.887 177.016 176.600 -0.784 0.000 1.045 137 K CA 1.259 56.980 56.287 -0.943 0.000 0.931 137 K CB -0.076 32.189 32.500 -0.393 0.000 0.727 137 K HN 0.462 nan 8.250 nan 0.000 0.458 138 N N -0.573 117.864 118.700 -0.438 0.000 2.280 138 N HA 0.047 4.786 4.740 -0.001 0.000 0.192 138 N C 0.017 175.418 175.510 -0.183 0.000 1.109 138 N CA 0.011 52.912 53.050 -0.249 0.000 0.855 138 N CB 0.456 38.870 38.487 -0.122 0.000 0.974 138 N HN 0.065 nan 8.380 nan 0.000 0.482 139 N N -0.172 118.383 118.700 -0.243 0.000 2.299 139 N HA 0.126 4.866 4.740 -0.001 0.000 0.246 139 N C -0.006 175.477 175.510 -0.045 0.000 1.254 139 N CA -0.081 52.905 53.050 -0.107 0.000 0.879 139 N CB 0.308 38.809 38.487 0.023 0.000 1.214 139 N HN 0.052 nan 8.380 nan 0.000 0.510 140 F N 1.390 121.279 119.950 -0.101 0.000 2.126 140 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 140 F C 2.533 178.389 175.800 0.092 0.000 1.096 140 F CA 0.992 58.922 58.000 -0.116 0.000 1.255 140 F CB -1.032 37.756 39.000 -0.352 0.000 0.997 140 F HN 0.103 nan 8.300 nan 0.000 0.479 141 G N -1.276 107.724 108.800 0.334 0.000 2.403 141 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 141 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 141 G C 1.906 176.858 174.900 0.086 0.000 1.154 141 G CA 0.903 46.185 45.100 0.305 0.000 0.784 141 G HN 0.343 nan 8.290 nan 0.000 0.538 142 S N 0.001 115.674 115.700 -0.046 0.000 2.370 142 S HA -0.119 4.350 4.470 -0.001 0.000 0.226 142 S C 2.500 176.888 174.600 -0.353 0.000 1.033 142 S CA 1.159 59.224 58.200 -0.226 0.000 1.011 142 S CB -0.251 62.698 63.200 -0.418 0.000 0.852 142 S HN 0.176 nan 8.310 nan 0.000 0.457 143 V N 1.899 121.603 119.914 -0.349 0.000 2.261 143 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 143 V C 2.668 178.778 176.094 0.026 0.000 1.047 143 V CA 1.757 63.943 62.300 -0.189 0.000 1.015 143 V CB -1.226 30.572 31.823 -0.041 0.000 0.642 143 V HN 0.541 nan 8.190 nan 0.000 0.446 144 A N 0.648 123.519 122.820 0.084 0.000 1.917 144 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 144 A C 2.480 180.089 177.584 0.042 0.000 1.182 144 A CA 2.932 55.025 52.037 0.093 0.000 0.633 144 A CB -1.112 17.930 19.000 0.070 0.000 0.819 144 A HN 0.680 nan 8.150 nan 0.000 0.448 145 T N -3.021 111.544 114.554 0.018 0.000 2.867 145 T HA -0.091 4.259 4.350 -0.001 0.000 0.268 145 T C 1.897 176.621 174.700 0.040 0.000 1.057 145 T CA 1.079 63.184 62.100 0.009 0.000 1.136 145 T CB -0.251 68.623 68.868 0.010 0.000 0.874 145 T HN 0.355 nan 8.240 nan 0.000 0.466 146 R N 1.570 122.109 120.500 0.065 0.000 2.090 146 R HA 0.062 4.402 4.340 -0.001 0.000 0.228 146 R C 2.036 178.424 176.300 0.147 0.000 1.110 146 R CA 1.121 57.295 56.100 0.125 0.000 0.973 146 R CB -0.907 29.498 30.300 0.175 0.000 0.869 146 R HN 0.491 nan 8.270 nan 0.000 0.440 147 D N 0.781 121.279 120.400 0.163 0.000 2.117 147 D HA -0.079 4.561 4.640 -0.001 0.000 0.197 147 D C 2.036 178.310 176.300 -0.044 0.000 0.987 147 D CA 0.841 54.944 54.000 0.171 0.000 0.829 147 D CB -0.142 40.848 40.800 0.317 0.000 0.961 147 D HN 0.181 nan 8.370 nan 0.000 0.460 148 I N 1.216 121.765 120.570 -0.036 0.000 2.226 148 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 148 I C 2.320 178.395 176.117 -0.070 0.000 1.100 148 I CA 0.961 62.200 61.300 -0.102 0.000 1.374 148 I CB -0.096 37.856 38.000 -0.081 0.000 1.057 148 I HN -0.080 nan 8.210 nan 0.000 0.413 149 E N 0.328 120.524 120.200 -0.006 0.000 2.077 149 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 149 E C 2.394 178.996 176.600 0.004 0.000 0.989 149 E CA 1.408 57.822 56.400 0.023 0.000 0.800 149 E CB -0.489 29.248 29.700 0.063 0.000 0.746 149 E HN 0.541 nan 8.360 nan 0.000 0.452 150 C N 0.640 119.938 119.300 -0.003 0.000 2.432 150 C HA -0.074 4.385 4.460 -0.001 0.000 0.277 150 C C 2.908 177.819 174.990 -0.132 0.000 1.249 150 C CA 0.315 59.324 59.018 -0.015 0.000 1.725 150 C CB -1.160 26.657 27.740 0.128 0.000 2.028 150 C HN 0.359 nan 8.230 nan 0.000 0.477 151 L N 0.331 121.381 121.223 -0.288 0.000 2.012 151 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 151 L C 2.802 179.729 176.870 0.094 0.000 1.073 151 L CA 1.661 56.373 54.840 -0.214 0.000 0.748 151 L CB -0.770 41.003 42.059 -0.478 0.000 0.891 151 L HN 0.470 nan 8.230 nan 0.000 0.431 152 Q N -0.971 118.873 119.800 0.074 0.000 2.167 152 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 152 Q C 2.423 178.500 176.000 0.127 0.000 0.970 152 Q CA 1.504 57.420 55.803 0.188 0.000 0.855 152 Q CB -0.056 28.769 28.738 0.145 0.000 0.911 152 Q HN 0.400 nan 8.270 nan 0.000 0.438 153 S N 0.759 116.490 115.700 0.051 0.000 2.357 153 S HA -0.045 4.425 4.470 -0.001 0.000 0.221 153 S C 1.927 176.532 174.600 0.008 0.000 1.031 153 S CA 0.743 58.947 58.200 0.007 0.000 0.982 153 S CB -0.099 63.069 63.200 -0.054 0.000 0.853 153 S HN 0.252 nan 8.310 nan 0.000 0.458 154 L N 0.808 122.043 121.223 0.018 0.000 2.017 154 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 154 L C 2.714 179.630 176.870 0.077 0.000 1.073 154 L CA 1.265 56.120 54.840 0.025 0.000 0.745 154 L CB -0.620 41.478 42.059 0.066 0.000 0.894 154 L HN 0.322 nan 8.230 nan 0.000 0.432 155 S N -0.178 115.624 115.700 0.170 0.000 2.359 155 S HA -0.266 4.203 4.470 -0.001 0.000 0.224 155 S C 2.211 176.977 174.600 0.277 0.000 1.035 155 S CA 1.626 59.973 58.200 0.244 0.000 1.018 155 S CB -0.185 63.159 63.200 0.240 0.000 0.876 155 S HN 0.316 nan 8.310 nan 0.000 0.448 156 R N 0.166 120.779 120.500 0.188 0.000 2.092 156 R HA -0.056 4.284 4.340 -0.001 0.000 0.231 156 R C 2.534 178.945 176.300 0.184 0.000 1.119 156 R CA 1.499 57.715 56.100 0.193 0.000 0.970 156 R CB -0.239 30.131 30.300 0.116 0.000 0.864 156 R HN 0.305 nan 8.270 nan 0.000 0.440 157 R N 0.997 121.536 120.500 0.066 0.000 2.066 157 R HA -0.024 4.316 4.340 -0.001 0.000 0.232 157 R C 1.975 178.306 176.300 0.053 0.000 1.131 157 R CA 1.738 57.844 56.100 0.010 0.000 0.955 157 R CB -0.666 29.599 30.300 -0.059 0.000 0.851 157 R HN 0.311 nan 8.270 nan 0.000 0.432 158 I N -0.204 120.356 120.570 -0.017 0.000 2.252 158 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 158 I C 1.575 177.581 176.117 -0.186 0.000 1.102 158 I CA 1.617 62.831 61.300 -0.144 0.000 1.385 158 I CB -0.374 37.480 38.000 -0.243 0.000 1.064 158 I HN 0.321 nan 8.210 nan 0.000 0.414 159 H N -0.859 118.239 119.070 0.047 0.000 2.563 159 H HA -0.058 4.498 4.556 -0.001 0.000 0.272 159 H C 1.496 176.882 175.328 0.097 0.000 1.005 159 H CA 0.512 56.576 56.048 0.027 0.000 1.171 159 H CB -0.079 29.691 29.762 0.013 0.000 1.351 159 H HN 0.198 nan 8.280 nan 0.000 0.602 160 F N 0.413 120.432 119.950 0.116 0.000 2.604 160 F HA 0.041 4.567 4.527 -0.001 0.000 0.298 160 F C 2.300 178.173 175.800 0.121 0.000 1.131 160 F CA 0.628 58.766 58.000 0.230 0.000 1.457 160 F CB -0.175 38.922 39.000 0.163 0.000 1.095 160 F HN 0.179 nan 8.300 nan 0.000 0.574 161 G N -0.292 108.550 108.800 0.069 0.000 2.498 161 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 161 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 161 G C 1.770 176.527 174.900 -0.239 0.000 1.119 161 G CA 0.537 45.601 45.100 -0.061 0.000 0.766 161 G HN 0.297 nan 8.290 nan 0.000 0.552 162 K N -0.515 119.646 120.400 -0.399 0.000 2.097 162 K HA 0.053 4.372 4.320 -0.001 0.000 0.205 162 K C 1.993 178.031 176.600 -0.935 0.000 1.050 162 K CA 0.894 56.665 56.287 -0.860 0.000 0.938 162 K CB -0.210 31.774 32.500 -0.859 0.000 0.718 162 K HN 0.364 nan 8.250 nan 0.000 0.442 163 F N 0.048 119.686 119.950 -0.521 0.000 2.206 163 F HA -0.135 4.392 4.527 0.001 0.000 0.298 163 F C 2.159 177.778 175.800 -0.302 0.000 1.090 163 F CA 0.576 58.311 58.000 -0.442 0.000 1.323 163 F CB -0.626 38.003 39.000 -0.618 0.000 1.028 163 F HN -0.238 nan 8.300 nan 0.000 0.492 164 V N 0.224 120.093 119.914 -0.075 0.000 2.295 164 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 164 V C 2.617 178.664 176.094 -0.078 0.000 1.049 164 V CA 1.947 64.232 62.300 -0.025 0.000 1.024 164 V CB -1.375 30.459 31.823 0.018 0.000 0.648 164 V HN 0.357 nan 8.190 nan 0.000 0.447 165 A N -0.238 122.480 122.820 -0.171 0.000 1.933 165 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 165 A C 2.185 179.707 177.584 -0.103 0.000 1.175 165 A CA 2.007 53.950 52.037 -0.155 0.000 0.628 165 A CB -0.474 18.430 19.000 -0.158 0.000 0.814 165 A HN 0.559 nan 8.150 nan 0.000 0.444 166 E N 0.216 120.321 120.200 -0.158 0.000 2.107 166 E HA 0.011 4.361 4.350 -0.001 0.000 0.191 166 E C 1.980 178.626 176.600 0.076 0.000 0.982 166 E CA 1.348 57.762 56.400 0.024 0.000 0.809 166 E CB -0.424 29.244 29.700 -0.054 0.000 0.756 166 E HN 0.457 nan 8.360 nan 0.000 0.459 167 A N 0.892 123.723 122.820 0.018 0.000 1.877 167 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 167 A C 2.074 179.675 177.584 0.028 0.000 1.186 167 A CA 1.853 53.910 52.037 0.033 0.000 0.620 167 A CB -0.439 18.577 19.000 0.025 0.000 0.822 167 A HN 0.201 nan 8.150 nan 0.000 0.443 168 K N -1.522 118.875 120.400 -0.005 0.000 2.026 168 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 168 K C 1.810 178.353 176.600 -0.096 0.000 1.048 168 K CA 1.564 57.837 56.287 -0.024 0.000 0.929 168 K CB -0.403 32.056 32.500 -0.069 0.000 0.713 168 K HN 0.475 nan 8.250 nan 0.000 0.439 169 F N 2.701 122.441 119.950 -0.351 0.000 2.065 169 F HA -0.287 4.239 4.527 -0.002 0.000 0.298 169 F C 2.246 178.041 175.800 -0.010 0.000 1.112 169 F CA 1.678 59.511 58.000 -0.278 0.000 1.212 169 F CB -0.221 38.678 39.000 -0.168 0.000 0.975 169 F HN 0.013 nan 8.300 nan 0.000 0.476 170 Q N 0.129 119.901 119.800 -0.046 0.000 2.291 170 Q HA -0.132 4.207 4.340 -0.001 0.000 0.206 170 Q C 2.305 178.251 176.000 -0.091 0.000 0.976 170 Q CA 1.502 57.249 55.803 -0.094 0.000 0.875 170 Q CB -0.884 27.887 28.738 0.056 0.000 0.927 170 Q HN 0.623 nan 8.270 nan 0.000 0.450 171 S N -0.720 114.960 115.700 -0.034 0.000 2.593 171 S HA 0.038 4.508 4.470 -0.001 0.000 0.217 171 S C 0.339 174.944 174.600 0.008 0.000 0.966 171 S CA 0.157 58.358 58.200 0.001 0.000 0.914 171 S CB 0.434 63.657 63.200 0.037 0.000 0.776 171 S HN 0.087 nan 8.310 nan 0.000 0.523 172 D N -0.020 120.380 120.400 0.001 0.000 3.361 172 D HA 0.269 4.909 4.640 -0.001 0.000 0.246 172 D C 0.538 176.822 176.300 -0.025 0.000 1.395 172 D CA -0.243 53.767 54.000 0.016 0.000 0.839 172 D CB -0.473 40.373 40.800 0.077 0.000 1.469 172 D HN 0.206 nan 8.370 nan 0.000 0.636 173 I N 0.692 121.141 120.570 -0.202 0.000 2.208 173 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 173 I C -0.760 175.289 176.117 -0.113 0.000 1.097 173 I CA 1.045 62.141 61.300 -0.341 0.000 1.363 173 I CB -0.848 36.912 38.000 -0.400 0.000 1.051 173 I HN 0.218 nan 8.210 nan 0.000 0.413 174 P HA -0.189 nan 4.420 nan 0.000 0.215 174 P C 1.806 179.089 177.300 -0.028 0.000 1.157 174 P CA 1.157 64.238 63.100 -0.031 0.000 0.868 174 P CB 0.037 31.716 31.700 -0.035 0.000 0.788 175 L N -1.622 119.562 121.223 -0.065 0.000 2.005 175 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 175 L C 2.136 178.920 176.870 -0.145 0.000 1.072 175 L CA 1.960 56.716 54.840 -0.139 0.000 0.744 175 L CB -1.683 40.231 42.059 -0.241 0.000 0.895 175 L HN -0.054 nan 8.230 nan 0.000 0.433 176 Y N 0.227 120.542 120.300 0.024 0.000 2.274 176 Y HA -0.200 4.348 4.550 -0.003 0.000 0.290 176 Y C 2.602 178.593 175.900 0.152 0.000 1.145 176 Y CA 1.847 60.016 58.100 0.115 0.000 1.203 176 Y CB -1.197 37.392 38.460 0.215 0.000 0.984 176 Y HN 0.232 nan 8.280 nan 0.000 0.533 177 T N -0.034 114.670 114.554 0.250 0.000 2.720 177 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 177 T C 1.796 176.569 174.700 0.123 0.000 1.037 177 T CA 1.741 63.964 62.100 0.206 0.000 1.144 177 T CB -0.176 68.773 68.868 0.136 0.000 0.864 177 T HN 0.339 nan 8.240 nan 0.000 0.444 178 K N 0.683 121.124 120.400 0.068 0.000 2.097 178 K HA 0.094 4.413 4.320 -0.001 0.000 0.205 178 K C 2.275 178.898 176.600 0.038 0.000 1.050 178 K CA 0.833 57.142 56.287 0.035 0.000 0.938 178 K CB -0.300 32.203 32.500 0.004 0.000 0.718 178 K HN 0.299 nan 8.250 nan 0.000 0.442 179 L N 0.790 122.041 121.223 0.046 0.000 2.056 179 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 179 L C 2.371 179.291 176.870 0.082 0.000 1.078 179 L CA 1.100 55.972 54.840 0.053 0.000 0.749 179 L CB -0.369 41.722 42.059 0.053 0.000 0.901 179 L HN 0.141 nan 8.230 nan 0.000 0.433 180 I N -0.350 120.295 120.570 0.123 0.000 2.163 180 I HA -0.279 3.891 4.170 -0.001 0.000 0.240 180 I C 2.598 178.745 176.117 0.051 0.000 1.081 180 I CA 1.304 62.662 61.300 0.096 0.000 1.353 180 I CB -0.302 37.773 38.000 0.125 0.000 1.054 180 I HN 0.182 nan 8.210 nan 0.000 0.407 181 K N 0.687 121.120 120.400 0.055 0.000 2.074 181 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 181 K C 1.941 178.553 176.600 0.019 0.000 1.048 181 K CA 2.034 58.340 56.287 0.032 0.000 0.926 181 K CB -0.254 32.267 32.500 0.035 0.000 0.713 181 K HN 0.407 nan 8.250 nan 0.000 0.444 182 S N 0.318 116.030 115.700 0.021 0.000 2.605 182 S HA 0.125 4.595 4.470 -0.001 0.000 0.217 182 S C 0.037 174.644 174.600 0.011 0.000 0.958 182 S CA -0.224 57.984 58.200 0.012 0.000 0.919 182 S CB -0.043 63.163 63.200 0.010 0.000 0.780 182 S HN 0.166 nan 8.310 nan 0.000 0.507 183 K N 1.200 121.609 120.400 0.015 0.000 3.156 183 K HA -0.173 4.147 4.320 -0.001 0.000 0.266 183 K C -0.904 175.706 176.600 0.017 0.000 0.966 183 K CA 0.806 57.101 56.287 0.013 0.000 0.719 183 K CB -1.558 30.942 32.500 -0.000 0.000 1.333 183 K HN 0.495 nan 8.250 nan 0.000 0.468 184 D N 0.766 121.181 120.400 0.025 0.000 2.483 184 D HA 0.144 4.783 4.640 -0.001 0.000 0.220 184 D C 1.052 177.371 176.300 0.032 0.000 1.173 184 D CA -0.244 53.769 54.000 0.022 0.000 0.964 184 D CB 0.742 41.553 40.800 0.017 0.000 1.046 184 D HN -0.017 nan 8.370 nan 0.000 0.517 185 V N 3.422 123.353 119.914 0.028 0.000 2.343 185 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 185 V C 1.906 178.021 176.094 0.034 0.000 1.051 185 V CA 1.711 64.031 62.300 0.034 0.000 1.036 185 V CB -0.364 31.475 31.823 0.026 0.000 0.654 185 V HN 0.444 nan 8.190 nan 0.000 0.451 186 E N 0.922 121.136 120.200 0.024 0.000 2.110 186 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 186 E C 2.300 178.913 176.600 0.022 0.000 0.988 186 E CA 1.297 57.710 56.400 0.021 0.000 0.804 186 E CB -0.901 28.807 29.700 0.014 0.000 0.745 186 E HN 0.563 nan 8.360 nan 0.000 0.458 187 G N 0.727 109.539 108.800 0.019 0.000 2.402 187 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 187 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 187 G C 1.642 176.558 174.900 0.026 0.000 1.162 187 G CA 0.680 45.785 45.100 0.010 0.000 0.777 187 G HN 0.181 nan 8.290 nan 0.000 0.539 188 I N 0.425 121.032 120.570 0.061 0.000 2.202 188 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 188 I C 2.904 179.085 176.117 0.106 0.000 1.091 188 I CA 0.761 62.135 61.300 0.123 0.000 1.368 188 I CB -0.194 37.898 38.000 0.154 0.000 1.058 188 I HN 0.095 nan 8.210 nan 0.000 0.410 189 M N 0.504 120.145 119.600 0.069 0.000 2.082 189 M HA -0.266 4.214 4.480 -0.001 0.000 0.258 189 M C 2.322 178.653 176.300 0.050 0.000 1.069 189 M CA 1.789 57.122 55.300 0.054 0.000 1.102 189 M CB -1.095 31.527 32.600 0.037 0.000 1.336 189 M HN 0.174 nan 8.290 nan 0.000 0.404 190 K N -0.034 120.389 120.400 0.039 0.000 2.147 190 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 190 K C 1.532 178.154 176.600 0.035 0.000 1.049 190 K CA 0.995 57.299 56.287 0.029 0.000 0.936 190 K CB 0.036 32.544 32.500 0.015 0.000 0.722 190 K HN 0.409 nan 8.250 nan 0.000 0.446 191 N N 0.752 119.482 118.700 0.050 0.000 2.446 191 N HA -0.029 4.711 4.740 -0.001 0.000 0.179 191 N C 1.331 176.914 175.510 0.121 0.000 1.054 191 N CA 0.893 53.983 53.050 0.067 0.000 0.905 191 N CB 0.317 38.823 38.487 0.031 0.000 0.973 191 N HN 0.394 nan 8.380 nan 0.000 0.448 192 I N -2.200 118.439 120.570 0.115 0.000 3.914 192 I HA 0.274 4.444 4.170 -0.001 0.000 0.333 192 I C -0.621 175.536 176.117 0.067 0.000 1.449 192 I CA -0.031 61.331 61.300 0.104 0.000 1.135 192 I CB 0.395 38.454 38.000 0.099 0.000 1.073 192 I HN -0.310 nan 8.210 nan 0.000 0.401 193 T N 2.204 116.792 114.554 0.057 0.000 2.815 193 T HA 0.296 4.646 4.350 -0.001 0.000 0.289 193 T C -0.515 174.208 174.700 0.038 0.000 1.000 193 T CA -0.325 61.801 62.100 0.043 0.000 0.958 193 T CB 1.004 69.894 68.868 0.036 0.000 0.944 193 T HN 0.195 nan 8.240 nan 0.000 0.442 194 N N 2.011 120.733 118.700 0.037 0.000 2.706 194 N HA 0.199 4.938 4.740 -0.001 0.000 0.240 194 N C 0.999 176.525 175.510 0.027 0.000 1.039 194 N CA -0.346 52.723 53.050 0.031 0.000 0.888 194 N CB 0.949 39.455 38.487 0.033 0.000 1.128 194 N HN 0.357 nan 8.380 nan 0.000 0.512 195 S N 1.588 117.303 115.700 0.024 0.000 2.387 195 S HA -0.195 4.275 4.470 -0.001 0.000 0.230 195 S C 1.894 176.505 174.600 0.018 0.000 1.035 195 S CA 1.580 59.793 58.200 0.022 0.000 1.014 195 S CB -0.047 63.164 63.200 0.018 0.000 0.836 195 S HN 0.726 nan 8.310 nan 0.000 0.466 196 A N 0.967 123.796 122.820 0.016 0.000 1.902 196 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 196 A C 2.323 179.914 177.584 0.012 0.000 1.181 196 A CA 1.575 53.620 52.037 0.012 0.000 0.623 196 A CB -0.762 18.245 19.000 0.011 0.000 0.818 196 A HN 0.375 nan 8.150 nan 0.000 0.443 197 V N 0.030 119.954 119.914 0.016 0.000 2.453 197 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 197 V C 2.304 178.408 176.094 0.017 0.000 1.048 197 V CA 2.036 64.345 62.300 0.016 0.000 1.049 197 V CB -0.845 30.992 31.823 0.022 0.000 0.672 197 V HN 0.625 nan 8.190 nan 0.000 0.457 198 E N -0.308 119.907 120.200 0.024 0.000 2.106 198 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 198 E C 2.316 178.927 176.600 0.019 0.000 0.984 198 E CA 0.985 57.404 56.400 0.030 0.000 0.806 198 E CB -0.105 29.619 29.700 0.039 0.000 0.750 198 E HN 0.483 nan 8.360 nan 0.000 0.458 199 E N 1.170 121.377 120.200 0.013 0.000 2.051 199 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 199 E C 1.945 178.541 176.600 -0.007 0.000 0.991 199 E CA 0.957 57.360 56.400 0.005 0.000 0.799 199 E CB -0.151 29.552 29.700 0.005 0.000 0.748 199 E HN 0.163 nan 8.360 nan 0.000 0.449 200 K N 0.640 121.036 120.400 -0.008 0.000 2.063 200 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 200 K C 2.271 178.851 176.600 -0.035 0.000 1.048 200 K CA 1.317 57.593 56.287 -0.018 0.000 0.928 200 K CB -0.227 32.266 32.500 -0.012 0.000 0.713 200 K HN 0.064 nan 8.250 nan 0.000 0.442 201 I N 1.335 121.886 120.570 -0.032 0.000 2.142 201 I HA -0.315 3.855 4.170 -0.001 0.000 0.240 201 I C 2.312 178.370 176.117 -0.098 0.000 1.078 201 I CA 1.145 62.407 61.300 -0.065 0.000 1.343 201 I CB -0.293 37.685 38.000 -0.037 0.000 1.046 201 I HN 0.178 nan 8.210 nan 0.000 0.405 202 L N 0.334 121.521 121.223 -0.059 0.000 2.079 202 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 202 L C 2.493 179.323 176.870 -0.066 0.000 1.081 202 L CA 1.606 56.412 54.840 -0.058 0.000 0.752 202 L CB -0.777 41.276 42.059 -0.010 0.000 0.896 202 L HN 0.331 nan 8.230 nan 0.000 0.433 203 E N -0.129 120.039 120.200 -0.054 0.000 2.072 203 E HA -0.240 4.110 4.350 -0.001 0.000 0.191 203 E C 2.281 178.836 176.600 -0.076 0.000 0.985 203 E CA 0.926 57.295 56.400 -0.053 0.000 0.801 203 E CB -0.108 29.570 29.700 -0.037 0.000 0.750 203 E HN 0.365 nan 8.360 nan 0.000 0.452 204 R N 1.039 121.484 120.500 -0.092 0.000 2.115 204 R HA -0.091 4.248 4.340 -0.001 0.000 0.230 204 R C 2.229 178.429 176.300 -0.165 0.000 1.111 204 R CA 0.747 56.777 56.100 -0.116 0.000 0.976 204 R CB -0.107 30.126 30.300 -0.111 0.000 0.870 204 R HN 0.146 nan 8.270 nan 0.000 0.445 205 L N 0.081 121.193 121.223 -0.186 0.000 2.083 205 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 205 L C 2.291 179.064 176.870 -0.161 0.000 1.083 205 L CA 1.678 56.385 54.840 -0.221 0.000 0.752 205 L CB -0.486 41.413 42.059 -0.267 0.000 0.899 205 L HN 0.277 nan 8.230 nan 0.000 0.433 206 T N -0.812 113.674 114.554 -0.114 0.000 2.746 206 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 206 T C 1.921 176.561 174.700 -0.100 0.000 1.039 206 T CA 1.413 63.463 62.100 -0.083 0.000 1.142 206 T CB -0.084 68.750 68.868 -0.057 0.000 0.866 206 T HN 0.217 nan 8.240 nan 0.000 0.444 207 K N 0.659 120.989 120.400 -0.117 0.000 2.296 207 K HA 0.048 4.367 4.320 -0.001 0.000 0.200 207 K C 2.135 178.617 176.600 -0.197 0.000 1.048 207 K CA 0.766 56.981 56.287 -0.120 0.000 0.966 207 K CB 0.134 32.578 32.500 -0.094 0.000 0.754 207 K HN 0.200 nan 8.250 nan 0.000 0.466 208 K N -0.250 119.963 120.400 -0.311 0.000 2.076 208 K HA 0.011 4.331 4.320 -0.001 0.000 0.204 208 K C 2.054 178.353 176.600 -0.502 0.000 1.051 208 K CA 0.910 56.807 56.287 -0.650 0.000 0.949 208 K CB 0.018 32.023 32.500 -0.824 0.000 0.726 208 K HN 0.094 nan 8.250 nan 0.000 0.443 209 A N 1.816 124.492 122.820 -0.240 0.000 2.019 209 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 209 A C 1.761 179.331 177.584 -0.024 0.000 1.164 209 A CA 1.443 53.437 52.037 -0.072 0.000 0.644 209 A CB -0.325 18.659 19.000 -0.027 0.000 0.805 209 A HN 0.305 nan 8.150 nan 0.000 0.449 210 E N -0.640 119.525 120.200 -0.058 0.000 2.208 210 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 210 E C 1.862 178.475 176.600 0.020 0.000 0.988 210 E CA 1.340 57.729 56.400 -0.018 0.000 0.828 210 E CB -0.039 29.642 29.700 -0.031 0.000 0.763 210 E HN 0.675 nan 8.360 nan 0.000 0.478 211 V N -2.390 117.541 119.914 0.029 0.000 3.455 211 V HA 0.106 4.226 4.120 -0.001 0.000 0.250 211 V C 0.472 176.735 176.094 0.282 0.000 1.230 211 V CA -0.286 62.089 62.300 0.124 0.000 1.105 211 V CB -0.248 31.648 31.823 0.121 0.000 0.850 211 V HN -0.046 nan 8.190 nan 0.000 0.461 212 Y N 2.858 123.210 120.300 0.088 0.000 2.632 212 Y HA 0.519 5.069 4.550 -0.001 0.000 0.329 212 Y C 1.728 177.698 175.900 0.117 0.000 1.174 212 Y CA 0.493 58.674 58.100 0.135 0.000 1.469 212 Y CB -0.019 38.564 38.460 0.205 0.000 1.242 212 Y HN 0.487 nan 8.280 nan 0.000 0.540 213 G N 2.170 111.091 108.800 0.201 0.000 2.168 213 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.263 213 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.263 213 G C -0.254 174.710 174.900 0.107 0.000 0.977 213 G CA 0.248 45.423 45.100 0.125 0.000 0.659 213 G HN 0.514 nan 8.290 nan 0.000 0.533 214 V N 1.251 121.233 119.914 0.113 0.000 2.406 214 V HA 0.346 4.465 4.120 -0.001 0.000 0.272 214 V C 0.139 176.267 176.094 0.057 0.000 1.043 214 V CA -0.725 61.623 62.300 0.080 0.000 0.915 214 V CB 1.381 33.252 31.823 0.080 0.000 0.988 214 V HN 0.265 nan 8.190 nan 0.000 0.466 215 D N 7.177 127.600 120.400 0.038 0.000 2.363 215 D HA 0.187 4.827 4.640 -0.001 0.000 0.263 215 D C -1.259 175.055 176.300 0.024 0.000 1.258 215 D CA -0.867 53.147 54.000 0.024 0.000 0.907 215 D CB 1.073 41.881 40.800 0.012 0.000 1.107 215 D HN 0.377 nan 8.370 nan 0.000 0.495 216 P HA -0.139 nan 4.420 nan 0.000 0.219 216 P C 0.342 177.651 177.300 0.016 0.000 1.144 216 P CA 1.084 64.198 63.100 0.023 0.000 0.806 216 P CB 0.078 31.790 31.700 0.021 0.000 0.771 225 I N 1.482 122.119 120.570 0.110 0.000 2.647 225 I HA 0.377 4.546 4.170 -0.001 0.000 0.295 225 I C -0.531 175.624 176.117 0.063 0.000 1.078 225 I CA -0.541 60.828 61.300 0.114 0.000 1.048 225 I CB 2.247 40.353 38.000 0.177 0.000 1.239 225 I HN 0.117 nan 8.210 nan 0.000 0.421 226 S N 7.053 122.768 115.700 0.025 0.000 2.531 226 S HA 0.347 4.817 4.470 -0.001 0.000 0.279 226 S C -1.887 172.694 174.600 -0.032 0.000 1.305 226 S CA -0.822 57.324 58.200 -0.090 0.000 1.058 226 S CB 1.242 64.218 63.200 -0.373 0.000 0.899 226 S HN 0.519 nan 8.310 nan 0.000 0.493 227 P HA -0.085 nan 4.420 nan 0.000 0.217 227 P C 1.423 178.727 177.300 0.006 0.000 1.150 227 P CA 0.709 63.800 63.100 -0.015 0.000 0.832 227 P CB 0.113 31.792 31.700 -0.036 0.000 0.787 228 E N -1.143 119.033 120.200 -0.040 0.000 2.085 228 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 228 E C 1.522 178.229 176.600 0.178 0.000 0.994 228 E CA 1.329 57.737 56.400 0.014 0.000 0.801 228 E CB -0.303 29.356 29.700 -0.069 0.000 0.743 228 E HN 0.230 nan 8.360 nan 0.000 0.453 229 Y N 0.030 120.341 120.300 0.019 0.000 2.263 229 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 229 Y C 2.206 178.134 175.900 0.047 0.000 1.130 229 Y CA 0.465 58.574 58.100 0.016 0.000 1.179 229 Y CB -0.825 37.630 38.460 -0.008 0.000 0.998 229 Y HN 0.149 nan 8.280 nan 0.000 0.532 230 L N -0.662 120.701 121.223 0.234 0.000 2.046 230 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 230 L C 2.179 179.174 176.870 0.209 0.000 1.077 230 L CA 1.366 56.342 54.840 0.227 0.000 0.747 230 L CB -0.876 41.281 42.059 0.164 0.000 0.896 230 L HN -0.022 nan 8.230 nan 0.000 0.432 231 V N -0.156 119.842 119.914 0.139 0.000 2.358 231 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 231 V C 2.628 178.811 176.094 0.148 0.000 1.047 231 V CA 2.000 64.369 62.300 0.115 0.000 1.035 231 V CB -0.684 31.178 31.823 0.065 0.000 0.658 231 V HN 0.523 nan 8.190 nan 0.000 0.452 232 K N 0.087 120.576 120.400 0.147 0.000 2.057 232 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 232 K C 2.091 178.755 176.600 0.107 0.000 1.049 232 K CA 1.700 58.055 56.287 0.113 0.000 0.931 232 K CB -0.227 32.333 32.500 0.101 0.000 0.714 232 K HN 0.418 nan 8.250 nan 0.000 0.440 233 I N -0.021 120.632 120.570 0.138 0.000 2.179 233 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 233 I C 2.002 178.217 176.117 0.162 0.000 1.088 233 I CA 1.305 62.688 61.300 0.137 0.000 1.357 233 I CB -0.287 37.820 38.000 0.179 0.000 1.051 233 I HN 0.193 nan 8.210 nan 0.000 0.409 234 Y N 0.887 121.244 120.300 0.095 0.000 2.220 234 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 234 Y C 2.644 178.571 175.900 0.046 0.000 1.129 234 Y CA 1.607 59.750 58.100 0.072 0.000 1.161 234 Y CB -0.148 38.348 38.460 0.060 0.000 0.997 234 Y HN 0.011 nan 8.280 nan 0.000 0.522 235 K N 0.219 120.737 120.400 0.198 0.000 2.062 235 K HA -0.145 4.175 4.320 -0.001 0.000 0.205 235 K C 1.443 178.084 176.600 0.067 0.000 1.051 235 K CA 1.700 58.056 56.287 0.116 0.000 0.941 235 K CB 0.014 32.572 32.500 0.096 0.000 0.719 235 K HN 0.367 nan 8.250 nan 0.000 0.440 236 E N -0.665 119.569 120.200 0.057 0.000 2.400 236 E HA 0.047 4.396 4.350 -0.001 0.000 0.195 236 E C 1.458 178.065 176.600 0.012 0.000 1.012 236 E CA 0.405 56.822 56.400 0.029 0.000 0.875 236 E CB 0.530 30.243 29.700 0.022 0.000 0.859 236 E HN 0.313 nan 8.360 nan 0.000 0.498 237 I N -0.888 119.685 120.570 0.005 0.000 3.746 237 I HA -0.068 4.101 4.170 -0.001 0.000 0.262 237 I C 1.975 178.055 176.117 -0.062 0.000 1.153 237 I CA 0.157 61.448 61.300 -0.016 0.000 1.395 237 I CB 0.187 38.188 38.000 0.002 0.000 1.589 237 I HN -0.133 nan 8.210 nan 0.000 0.441 238 V N 1.997 121.832 119.914 -0.132 0.000 2.261 238 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 238 V C 2.317 178.308 176.094 -0.171 0.000 1.047 238 V CA 2.121 64.268 62.300 -0.255 0.000 1.015 238 V CB -0.397 31.013 31.823 -0.689 0.000 0.642 238 V HN 0.293 nan 8.190 nan 0.000 0.446 239 I N -0.150 120.366 120.570 -0.090 0.000 2.179 239 I HA -0.150 4.020 4.170 -0.001 0.000 0.242 239 I C -0.101 175.995 176.117 -0.035 0.000 1.088 239 I CA 1.692 62.979 61.300 -0.021 0.000 1.357 239 I CB -1.426 36.606 38.000 0.053 0.000 1.051 239 I HN 0.347 nan 8.210 nan 0.000 0.409 240 P HA -0.149 nan 4.420 nan 0.000 0.215 240 P C 1.820 179.080 177.300 -0.067 0.000 1.153 240 P CA 1.573 64.655 63.100 -0.030 0.000 0.853 240 P CB 0.024 31.716 31.700 -0.013 0.000 0.788 241 I N -1.688 118.827 120.570 -0.091 0.000 2.439 241 I HA -0.170 3.999 4.170 -0.001 0.000 0.251 241 I C 1.907 177.872 176.117 -0.254 0.000 1.139 241 I CA 1.289 62.496 61.300 -0.155 0.000 1.438 241 I CB -0.956 36.974 38.000 -0.117 0.000 1.085 241 I HN -0.013 nan 8.210 nan 0.000 0.427 242 T N 0.879 115.321 114.554 -0.187 0.000 2.746 242 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 242 T C 1.908 176.510 174.700 -0.162 0.000 1.039 242 T CA 1.266 63.259 62.100 -0.178 0.000 1.142 242 T CB -0.121 68.690 68.868 -0.095 0.000 0.866 242 T HN 0.320 nan 8.240 nan 0.000 0.444 243 K N 0.915 121.247 120.400 -0.113 0.000 2.097 243 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 243 K C 2.406 178.940 176.600 -0.110 0.000 1.049 243 K CA 1.175 57.415 56.287 -0.078 0.000 0.933 243 K CB -0.095 32.385 32.500 -0.034 0.000 0.717 243 K HN 0.474 nan 8.250 nan 0.000 0.442 244 E N 0.482 120.578 120.200 -0.173 0.000 2.110 244 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 244 E C 2.043 178.444 176.600 -0.331 0.000 0.988 244 E CA 1.094 57.373 56.400 -0.202 0.000 0.804 244 E CB -0.018 29.552 29.700 -0.217 0.000 0.745 244 E HN 0.043 nan 8.360 nan 0.000 0.458 245 V N 1.653 121.257 119.914 -0.517 0.000 2.295 245 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 245 V C 2.053 178.069 176.094 -0.130 0.000 1.049 245 V CA 1.894 63.938 62.300 -0.426 0.000 1.024 245 V CB -0.437 31.130 31.823 -0.426 0.000 0.648 245 V HN 0.246 nan 8.190 nan 0.000 0.447 246 E N 0.084 120.216 120.200 -0.113 0.000 2.077 246 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 246 E C 2.300 178.925 176.600 0.042 0.000 0.989 246 E CA 1.710 58.091 56.400 -0.032 0.000 0.800 246 E CB -0.335 29.343 29.700 -0.038 0.000 0.746 246 E HN 0.604 nan 8.360 nan 0.000 0.452 247 V N 0.035 119.961 119.914 0.021 0.000 2.427 247 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 247 V C 2.098 178.223 176.094 0.051 0.000 1.051 247 V CA 2.206 64.534 62.300 0.048 0.000 1.048 247 V CB -0.247 31.600 31.823 0.040 0.000 0.666 247 V HN 0.200 nan 8.190 nan 0.000 0.456 248 E N -0.823 119.411 120.200 0.057 0.000 2.077 248 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 248 E C 2.093 178.727 176.600 0.056 0.000 0.989 248 E CA 1.659 58.098 56.400 0.065 0.000 0.800 248 E CB -0.470 29.321 29.700 0.153 0.000 0.746 248 E HN 0.821 nan 8.360 nan 0.000 0.452 249 Y N 0.999 121.300 120.300 0.000 0.000 2.145 249 Y HA -0.211 4.338 4.550 -0.002 0.000 0.286 249 Y C 1.911 177.812 175.900 0.003 0.000 1.145 249 Y CA 1.722 59.855 58.100 0.055 0.000 1.148 249 Y CB -0.135 38.327 38.460 0.003 0.000 0.981 249 Y HN 0.034 nan 8.280 nan 0.000 0.507 250 L N -0.528 120.753 121.223 0.096 0.000 2.056 250 L HA -0.240 4.100 4.340 -0.001 0.000 0.207 250 L C 2.413 179.229 176.870 -0.089 0.000 1.078 250 L CA 1.139 55.973 54.840 -0.010 0.000 0.749 250 L CB -0.616 41.489 42.059 0.077 0.000 0.901 250 L HN 0.281 nan 8.230 nan 0.000 0.433 251 L N -0.527 120.654 121.223 -0.070 0.000 2.187 251 L HA -0.194 4.145 4.340 -0.001 0.000 0.213 251 L C 2.290 179.045 176.870 -0.192 0.000 1.100 251 L CA 1.165 55.951 54.840 -0.091 0.000 0.765 251 L CB -0.369 41.652 42.059 -0.063 0.000 0.904 251 L HN 0.257 nan 8.230 nan 0.000 0.437 252 R N -1.046 119.247 120.500 -0.345 0.000 2.334 252 R HA 0.022 4.362 4.340 -0.001 0.000 0.216 252 R C 1.917 177.914 176.300 -0.505 0.000 0.905 252 R CA -0.263 55.504 56.100 -0.555 0.000 1.064 252 R CB 0.136 29.784 30.300 -1.087 0.000 1.046 252 R HN 0.045 nan 8.270 nan 0.000 0.508 253 R N 1.270 121.566 120.500 -0.342 0.000 2.139 253 R HA -0.072 4.267 4.340 -0.001 0.000 0.243 253 R C 0.670 176.847 176.300 -0.205 0.000 1.145 253 R CA 1.354 57.270 56.100 -0.306 0.000 0.976 253 R CB -0.269 29.696 30.300 -0.558 0.000 0.866 253 R HN 0.135 nan 8.270 nan 0.000 0.449 254 L N 2.302 123.440 121.223 -0.141 0.000 2.865 254 L HA 0.182 4.522 4.340 -0.001 0.000 0.233 254 L C -0.655 176.183 176.870 -0.054 0.000 1.320 254 L CA -0.448 54.356 54.840 -0.061 0.000 1.225 254 L CB -0.817 41.236 42.059 -0.010 0.000 1.542 254 L HN 0.355 nan 8.230 nan 0.000 0.432 255 E N 0.710 120.886 120.200 -0.040 0.000 6.936 255 E HA -0.243 4.107 4.350 -0.001 0.000 0.409 255 E C -0.618 175.926 176.600 -0.093 0.000 0.654 255 E CA 0.960 57.348 56.400 -0.020 0.000 0.939 255 E CB -0.366 29.331 29.700 -0.005 0.000 0.900 255 E HN 0.652 nan 8.360 nan 0.000 0.312 256 E N 0.000 120.108 120.200 -0.154 0.000 2.725 256 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 256 E CA 0.000 56.267 56.400 -0.222 0.000 0.976 256 E CB 0.000 29.541 29.700 -0.265 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440