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 1csm_1_B 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 XERRIIPEYL 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 0.000 176.082 176.300 -0.363 0.000 1.140 1 M CA 0.000 55.115 55.300 -0.309 0.000 0.988 1 M CB 0.000 32.378 32.600 -0.370 0.000 1.302 2 D N 3.859 124.052 120.400 -0.346 0.000 2.481 2 D HA 0.335 nan 4.640 nan 0.000 0.246 2 D C -0.090 176.058 176.300 -0.254 0.000 1.109 2 D CA -1.426 52.451 54.000 -0.206 0.000 0.845 2 D CB 2.119 42.871 40.800 -0.079 0.000 1.160 2 D HN 0.092 8.270 8.370 -0.319 0.000 0.534 3 F N 4.133 124.117 119.950 0.056 0.000 2.802 3 F HA -0.069 nan 4.527 nan 0.000 0.302 3 F C 0.330 176.269 175.800 0.231 0.000 1.211 3 F CA 0.664 58.717 58.000 0.087 0.000 1.431 3 F CB -0.611 38.386 39.000 -0.005 0.000 1.114 3 F HN 0.431 8.815 8.300 0.140 0.000 0.567 4 T N -7.377 107.318 114.554 0.236 0.000 3.040 4 T HA 0.147 nan 4.350 nan 0.000 0.266 4 T C 0.001 174.743 174.700 0.069 0.000 1.005 4 T CA -0.142 62.054 62.100 0.160 0.000 0.906 4 T CB 0.682 69.591 68.868 0.070 0.000 1.082 4 T HN -0.213 8.273 8.240 0.133 -0.166 0.531 5 K N 1.710 122.128 120.400 0.031 0.000 2.646 5 K HA 0.549 nan 4.320 nan 0.000 0.210 5 K C -2.260 174.329 176.600 -0.019 0.000 1.020 5 K CA -3.181 53.105 56.287 -0.002 0.000 1.040 5 K CB 0.445 32.930 32.500 -0.025 0.000 1.253 5 K HN -0.538 7.667 8.250 0.016 0.054 0.532 6 P HA -0.377 nan 4.420 nan 0.000 0.220 6 P C 1.001 178.294 177.300 -0.011 0.000 1.155 6 P CA 2.875 65.984 63.100 0.016 0.000 0.880 6 P CB -0.228 31.493 31.700 0.035 0.000 0.790 7 E N -6.147 114.045 120.200 -0.014 0.000 2.265 7 E HA -0.257 nan 4.350 nan 0.000 0.196 7 E C 0.978 177.551 176.600 -0.044 0.000 0.996 7 E CA 2.551 58.939 56.400 -0.020 0.000 0.832 7 E CB -1.134 28.558 29.700 -0.013 0.000 0.756 7 E HN 0.442 8.774 8.360 -0.007 0.025 0.491 8 T N -5.520 108.988 114.554 -0.077 0.000 3.009 8 T HA 0.138 nan 4.350 nan 0.000 0.258 8 T C 1.927 176.526 174.700 -0.167 0.000 1.063 8 T CA 1.582 63.614 62.100 -0.113 0.000 1.139 8 T CB 1.008 69.793 68.868 -0.137 0.000 0.890 8 T HN -0.115 7.921 8.240 -0.076 0.158 0.471 9 V N 3.187 122.979 119.914 -0.204 0.000 2.346 9 V HA -0.124 nan 4.120 nan 0.000 0.244 9 V C 1.831 177.845 176.094 -0.133 0.000 1.037 9 V CA 3.059 65.192 62.300 -0.279 0.000 1.029 9 V CB -0.228 31.423 31.823 -0.287 0.000 0.663 9 V HN -0.742 7.351 8.190 -0.162 0.000 0.454 10 L N -2.810 118.384 121.223 -0.048 0.000 2.855 10 L HA -0.025 nan 4.340 nan 0.000 0.245 10 L C -1.428 175.438 176.870 -0.006 0.000 1.276 10 L CA -0.664 54.177 54.840 0.002 0.000 1.118 10 L CB -2.234 39.846 42.059 0.034 0.000 1.444 10 L HN -0.419 7.784 8.230 -0.045 0.000 0.440 11 N N 0.955 119.639 118.700 -0.027 0.000 2.511 11 N HA 0.098 nan 4.740 nan 0.000 0.249 11 N C -0.005 175.503 175.510 -0.003 0.000 0.971 11 N CA -1.620 51.419 53.050 -0.018 0.000 0.938 11 N CB 0.827 39.293 38.487 -0.035 0.000 1.131 11 N HN -0.676 7.550 8.380 -0.054 0.122 0.505 12 L N 6.254 127.484 121.223 0.012 0.000 2.051 12 L HA -0.378 nan 4.340 nan 0.000 0.214 12 L C 1.512 178.396 176.870 0.024 0.000 1.076 12 L CA 3.036 57.891 54.840 0.025 0.000 0.758 12 L CB -0.291 41.785 42.059 0.028 0.000 0.890 12 L HN 0.779 9.016 8.230 0.012 0.000 0.433 13 Q N -2.187 117.620 119.800 0.012 0.000 2.119 13 Q HA -0.336 nan 4.340 nan 0.000 0.201 13 Q C 2.540 178.542 176.000 0.004 0.000 0.972 13 Q CA 3.327 59.135 55.803 0.008 0.000 0.847 13 Q CB -0.528 28.210 28.738 0.001 0.000 0.903 13 Q HN -0.008 8.433 8.270 0.007 -0.167 0.433 14 N N 0.228 118.924 118.700 -0.006 0.000 2.244 14 N HA -0.223 nan 4.740 nan 0.000 0.183 14 N C 2.672 178.190 175.510 0.013 0.000 1.016 14 N CA 2.736 55.775 53.050 -0.018 0.000 0.866 14 N CB -0.201 38.253 38.487 -0.054 0.000 0.980 14 N HN -0.612 7.901 8.380 -0.010 -0.139 0.430 15 I N 1.017 121.616 120.570 0.050 0.000 2.202 15 I HA -0.524 nan 4.170 nan 0.000 0.242 15 I C 1.391 177.575 176.117 0.112 0.000 1.091 15 I CA 4.220 65.610 61.300 0.150 0.000 1.368 15 I CB -0.346 37.744 38.000 0.150 0.000 1.058 15 I HN 0.127 8.252 8.210 0.030 0.103 0.410 16 R N -0.836 119.702 120.500 0.063 0.000 2.127 16 R HA -0.396 nan 4.340 nan 0.000 0.238 16 R C 2.668 178.972 176.300 0.008 0.000 1.134 16 R CA 3.905 60.028 56.100 0.038 0.000 0.975 16 R CB -0.379 29.938 30.300 0.029 0.000 0.865 16 R HN -0.043 8.260 8.270 0.054 0.000 0.447 17 D N -1.493 118.906 120.400 -0.002 0.000 2.149 17 D HA -0.119 nan 4.640 nan 0.000 0.201 17 D C 2.130 178.400 176.300 -0.049 0.000 0.972 17 D CA 2.904 56.891 54.000 -0.022 0.000 0.835 17 D CB -0.437 40.350 40.800 -0.021 0.000 0.966 17 D HN -0.438 7.919 8.370 0.006 0.016 0.476 18 E N 0.998 121.161 120.200 -0.062 0.000 2.051 18 E HA -0.218 nan 4.350 nan 0.000 0.192 18 E C 2.289 178.760 176.600 -0.215 0.000 0.991 18 E CA 2.465 58.773 56.400 -0.152 0.000 0.799 18 E CB -0.301 29.285 29.700 -0.190 0.000 0.748 18 E HN -0.725 7.536 8.360 -0.023 0.085 0.449 19 L N -2.040 119.080 121.223 -0.171 0.000 2.079 19 L HA -0.348 nan 4.340 nan 0.000 0.210 19 L C 2.323 179.148 176.870 -0.074 0.000 1.081 19 L CA 3.227 57.991 54.840 -0.127 0.000 0.752 19 L CB -0.170 41.877 42.059 -0.020 0.000 0.896 19 L HN -0.069 8.102 8.230 -0.099 0.000 0.433 20 V N -2.968 116.911 119.914 -0.060 0.000 2.809 20 V HA -0.361 nan 4.120 nan 0.000 0.256 20 V C 1.979 178.030 176.094 -0.072 0.000 1.080 20 V CA 3.341 65.608 62.300 -0.055 0.000 1.102 20 V CB -0.955 30.845 31.823 -0.039 0.000 0.705 20 V HN -0.474 7.592 8.190 -0.053 0.092 0.475 21 R N -0.864 119.586 120.500 -0.084 0.000 2.127 21 R HA -0.148 nan 4.340 nan 0.000 0.217 21 R C 2.352 178.586 176.300 -0.110 0.000 1.074 21 R CA 2.692 58.742 56.100 -0.084 0.000 0.991 21 R CB 0.076 30.331 30.300 -0.076 0.000 0.895 21 R HN -0.517 7.551 8.270 -0.093 0.146 0.450 22 M N -0.352 119.173 119.600 -0.124 0.000 2.296 22 M HA -0.346 nan 4.480 nan 0.000 0.265 22 M C 1.715 177.951 176.300 -0.107 0.000 1.064 22 M CA 3.769 58.996 55.300 -0.122 0.000 1.109 22 M CB -0.246 32.267 32.600 -0.146 0.000 1.396 22 M HN -0.135 7.968 8.290 -0.134 0.106 0.430 23 E N 0.231 120.376 120.200 -0.091 0.000 2.023 23 E HA -0.457 nan 4.350 nan 0.000 0.196 23 E C 2.092 178.561 176.600 -0.218 0.000 1.003 23 E CA 3.575 59.910 56.400 -0.108 0.000 0.809 23 E CB -0.409 29.202 29.700 -0.149 0.000 0.755 23 E HN -0.486 7.799 8.360 -0.085 0.024 0.449 24 D N -1.004 119.230 120.400 -0.277 0.000 2.133 24 D HA -0.260 nan 4.640 nan 0.000 0.195 24 D C 2.535 178.310 176.300 -0.875 0.000 0.997 24 D CA 3.436 57.077 54.000 -0.599 0.000 0.840 24 D CB -0.455 40.025 40.800 -0.533 0.000 0.947 24 D HN -0.486 7.763 8.370 -0.200 0.000 0.452 25 S N 0.391 115.849 115.700 -0.404 0.000 2.383 25 S HA -0.219 nan 4.470 nan 0.000 0.227 25 S C 2.233 176.728 174.600 -0.175 0.000 1.026 25 S CA 3.688 61.783 58.200 -0.176 0.000 0.981 25 S CB -0.232 62.927 63.200 -0.068 0.000 0.818 25 S HN -0.667 7.384 8.310 -0.281 0.091 0.472 26 I N 2.113 122.527 120.570 -0.260 0.000 2.286 26 I HA -0.468 nan 4.170 nan 0.000 0.245 26 I C 1.447 177.225 176.117 -0.564 0.000 1.104 26 I CA 4.009 65.051 61.300 -0.429 0.000 1.397 26 I CB -0.122 37.649 38.000 -0.382 0.000 1.072 26 I HN -0.263 7.713 8.210 -0.240 0.089 0.417 27 I N 0.311 120.677 120.570 -0.341 0.000 2.179 27 I HA -0.598 nan 4.170 nan 0.000 0.242 27 I C 1.954 178.135 176.117 0.106 0.000 1.088 27 I CA 4.500 65.736 61.300 -0.106 0.000 1.357 27 I CB -0.262 37.724 38.000 -0.024 0.000 1.051 27 I HN 0.033 8.042 8.210 -0.334 0.000 0.409 28 F N -1.382 118.587 119.950 0.031 0.000 2.126 28 F HA -0.431 nan 4.527 nan 0.000 0.299 28 F C 2.256 178.096 175.800 0.068 0.000 1.096 28 F CA 2.168 60.187 58.000 0.031 0.000 1.255 28 F CB -1.426 37.558 39.000 -0.027 0.000 0.997 28 F HN 0.085 8.188 8.300 -0.328 0.000 0.479 29 K N -1.192 119.345 120.400 0.229 0.000 2.217 29 K HA -0.272 nan 4.320 nan 0.000 0.202 29 K C 2.739 179.552 176.600 0.356 0.000 1.051 29 K CA 3.071 59.488 56.287 0.218 0.000 0.952 29 K CB -0.270 32.308 32.500 0.129 0.000 0.736 29 K HN -0.515 7.803 8.250 0.124 0.007 0.453 30 F N 0.528 120.580 119.950 0.170 0.000 2.128 30 F HA -0.203 nan 4.527 nan 0.000 0.295 30 F C 2.073 177.935 175.800 0.103 0.000 1.100 30 F CA 0.963 59.056 58.000 0.154 0.000 1.260 30 F CB -0.590 38.502 39.000 0.152 0.000 1.009 30 F HN -0.176 8.162 8.300 0.226 0.098 0.476 31 I N -0.997 119.755 120.570 0.303 0.000 2.208 31 I HA -0.627 nan 4.170 nan 0.000 0.245 31 I C 2.530 178.591 176.117 -0.094 0.000 1.097 31 I CA 4.396 65.763 61.300 0.112 0.000 1.363 31 I CB -0.326 37.782 38.000 0.180 0.000 1.051 31 I HN 0.231 8.652 8.210 0.352 0.000 0.413 32 E N -1.011 119.239 120.200 0.084 0.000 2.051 32 E HA -0.298 nan 4.350 nan 0.000 0.192 32 E C 2.721 179.436 176.600 0.192 0.000 0.991 32 E CA 2.934 59.413 56.400 0.130 0.000 0.799 32 E CB -0.608 29.236 29.700 0.241 0.000 0.748 32 E HN -0.427 7.971 8.360 0.192 0.077 0.449 33 R N -0.315 120.337 120.500 0.254 0.000 2.152 33 R HA -0.187 nan 4.340 nan 0.000 0.232 33 R C 2.570 179.028 176.300 0.264 0.000 1.117 33 R CA 1.890 58.189 56.100 0.331 0.000 0.981 33 R CB -0.511 29.979 30.300 0.316 0.000 0.870 33 R HN -0.223 8.209 8.270 0.269 0.000 0.451 34 S N -0.827 114.904 115.700 0.053 0.000 2.442 34 S HA -0.218 nan 4.470 nan 0.000 0.236 34 S C 1.138 175.703 174.600 -0.057 0.000 1.007 34 S CA 3.137 61.323 58.200 -0.024 0.000 0.965 34 S CB -0.259 62.896 63.200 -0.075 0.000 0.773 34 S HN -0.091 8.100 8.310 0.020 0.131 0.504 35 H N -0.420 118.641 119.070 -0.015 0.000 2.545 35 H HA -0.124 nan 4.556 nan 0.000 0.282 35 H C 0.277 175.275 175.328 -0.551 0.000 1.020 35 H CA 1.491 57.334 56.048 -0.341 0.000 1.243 35 H CB -0.020 29.398 29.762 -0.573 0.000 1.377 35 H HN -0.699 7.359 8.280 -0.297 0.044 0.581 36 F N -2.849 117.199 119.950 0.163 0.000 2.575 36 F HA 0.122 nan 4.527 nan 0.000 0.330 36 F C -1.114 174.744 175.800 0.096 0.000 1.056 36 F CA -1.942 56.135 58.000 0.128 0.000 0.964 36 F CB 2.476 41.557 39.000 0.134 0.000 1.258 36 F HN -0.762 7.662 8.300 0.305 0.059 0.484 37 A N -0.021 122.972 122.820 0.288 0.000 2.325 37 A HA 0.220 nan 4.320 nan 0.000 0.260 37 A C 1.534 179.224 177.584 0.177 0.000 1.133 37 A CA 0.335 52.480 52.037 0.180 0.000 0.801 37 A CB 0.730 19.819 19.000 0.148 0.000 1.092 37 A HN 0.299 8.648 8.150 0.331 0.000 0.504 38 T N -5.631 108.997 114.554 0.123 0.000 2.915 38 T HA -0.288 nan 4.350 nan 0.000 0.269 38 T C 0.719 175.514 174.700 0.158 0.000 1.071 38 T CA 1.758 63.931 62.100 0.121 0.000 1.132 38 T CB -0.015 68.895 68.868 0.070 0.000 0.878 38 T HN 0.050 8.350 8.240 0.100 0.000 0.479 39 C N 2.534 121.886 119.300 0.087 0.000 3.349 39 C HA -0.251 nan 4.460 nan 0.000 0.275 39 C C -0.406 174.436 174.990 -0.246 0.000 1.322 39 C CA -0.861 58.120 59.018 -0.062 0.000 2.261 39 C CB -3.089 24.579 27.740 -0.118 0.000 1.446 39 C HN -0.172 8.094 8.230 0.107 0.028 0.533 40 P HA -0.298 nan 4.420 nan 0.000 0.217 40 P C 1.001 178.147 177.300 -0.256 0.000 1.148 40 P CA 2.685 65.766 63.100 -0.031 0.000 0.828 40 P CB 0.112 31.823 31.700 0.018 0.000 0.783 41 S N -1.014 114.388 115.700 -0.496 0.000 2.447 41 S HA -0.264 nan 4.470 nan 0.000 0.233 41 S C 1.635 175.711 174.600 -0.875 0.000 1.006 41 S CA 2.925 60.666 58.200 -0.765 0.000 0.957 41 S CB 0.079 62.625 63.200 -1.091 0.000 0.773 41 S HN -0.434 7.881 8.310 -0.440 -0.268 0.507 42 V N -0.184 119.048 119.914 -1.137 0.000 2.626 42 V HA -0.285 nan 4.120 nan 0.000 0.252 42 V C 1.068 176.762 176.094 -0.668 0.000 1.067 42 V CA 3.538 65.202 62.300 -1.059 0.000 1.081 42 V CB -0.422 30.637 31.823 -1.274 0.000 0.686 42 V HN -0.208 7.230 8.190 -1.192 0.038 0.468 43 Y N -5.941 114.286 120.300 -0.121 0.000 2.462 43 Y HA 0.079 nan 4.550 nan 0.000 0.261 43 Y C -0.030 175.880 175.900 0.017 0.000 1.146 43 Y CA -2.018 56.076 58.100 -0.009 0.000 1.283 43 Y CB -0.346 38.107 38.460 -0.012 0.000 1.090 43 Y HN -0.792 6.835 8.280 -0.867 0.133 0.526 44 E N 0.017 120.238 120.200 0.035 0.000 2.289 44 E HA 0.011 nan 4.350 nan 0.000 0.278 44 E C -0.966 175.711 176.600 0.128 0.000 1.032 44 E CA -1.151 55.305 56.400 0.094 0.000 0.854 44 E CB 0.002 29.771 29.700 0.115 0.000 1.046 44 E HN -0.964 7.137 8.360 -0.131 0.180 0.409 45 A N 2.316 125.212 122.820 0.128 0.000 2.488 45 A HA -0.147 nan 4.320 nan 0.000 0.249 45 A C -0.312 177.343 177.584 0.119 0.000 1.083 45 A CA 0.011 52.121 52.037 0.121 0.000 0.768 45 A CB 0.177 19.224 19.000 0.079 0.000 1.017 45 A HN 0.180 8.398 8.150 0.114 0.000 0.496 46 N N 1.747 120.527 118.700 0.134 0.000 2.650 46 N HA -0.589 nan 4.740 nan 0.000 0.272 46 N C -1.598 173.986 175.510 0.125 0.000 1.058 46 N CA 1.418 54.540 53.050 0.119 0.000 0.765 46 N CB -1.456 37.065 38.487 0.058 0.000 0.902 46 N HN 0.238 8.599 8.380 0.162 0.117 0.551 47 H N 2.142 121.246 119.070 0.056 0.000 2.620 47 H HA 0.215 nan 4.556 nan 0.000 0.313 47 H C -0.921 174.431 175.328 0.040 0.000 1.075 47 H CA -1.284 54.784 56.048 0.034 0.000 1.397 47 H CB 1.467 31.234 29.762 0.008 0.000 1.446 47 H HN -0.167 8.269 8.280 0.260 0.000 0.493 48 P HA -0.289 nan 4.420 nan 0.000 0.222 48 P C 1.317 178.626 177.300 0.015 0.000 1.147 48 P CA 3.105 66.118 63.100 -0.144 0.000 0.958 48 P CB 0.027 31.566 31.700 -0.269 0.000 0.788 49 G N -6.252 102.621 108.800 0.122 0.000 2.448 49 G HA2 -0.088 nan 3.960 nan 0.000 0.218 49 G HA3 -0.088 nan 3.960 nan 0.000 0.218 49 G C 0.323 175.347 174.900 0.206 0.000 1.135 49 G CA 0.912 46.121 45.100 0.181 0.000 0.784 49 G HN 0.012 8.335 8.290 0.056 0.000 0.543 50 L N -0.555 120.848 121.223 0.300 0.000 3.036 50 L HA 0.176 nan 4.340 nan 0.000 0.237 50 L C -1.174 175.812 176.870 0.194 0.000 1.319 50 L CA -1.250 53.733 54.840 0.239 0.000 1.112 50 L CB -0.811 41.368 42.059 0.199 0.000 1.480 50 L HN -0.462 7.894 8.230 0.449 0.143 0.506 51 E N 0.553 120.828 120.200 0.126 0.000 2.166 51 E HA -0.087 nan 4.350 nan 0.000 0.279 51 E C -1.182 175.436 176.600 0.029 0.000 1.095 51 E CA -0.073 56.378 56.400 0.085 0.000 0.888 51 E CB 0.324 30.056 29.700 0.054 0.000 1.041 51 E HN -0.260 8.088 8.360 0.114 0.080 0.414 52 I N 7.738 128.326 120.570 0.030 0.000 2.353 52 I HA 0.286 nan 4.170 nan 0.000 0.293 52 I C -1.836 174.278 176.117 -0.006 0.000 0.992 52 I CA -3.294 57.944 61.300 -0.102 0.000 1.268 52 I CB 1.326 39.142 38.000 -0.306 0.000 1.387 52 I HN 0.006 8.284 8.210 0.113 0.000 0.478 53 P HA -0.035 nan 4.420 nan 0.000 0.263 53 P C -1.084 176.262 177.300 0.078 0.000 1.195 53 P CA 0.732 63.836 63.100 0.007 0.000 0.762 53 P CB 0.008 31.693 31.700 -0.025 0.000 0.799 54 N N -2.384 116.373 118.700 0.095 0.000 2.747 54 N HA -0.351 nan 4.740 nan 0.000 0.249 54 N C -1.156 174.486 175.510 0.219 0.000 1.107 54 N CA 1.098 54.221 53.050 0.122 0.000 0.707 54 N CB -0.660 37.892 38.487 0.107 0.000 1.054 54 N HN 0.253 8.674 8.380 0.068 0.000 0.555 55 F N -0.531 119.443 119.950 0.040 0.000 2.574 55 F HA 0.181 nan 4.527 nan 0.000 0.313 55 F C -1.832 174.004 175.800 0.059 0.000 1.130 55 F CA -0.437 57.606 58.000 0.071 0.000 0.936 55 F CB 2.632 41.711 39.000 0.133 0.000 1.219 55 F HN -0.777 7.644 8.300 0.231 0.018 0.445 56 K N 5.104 125.121 120.400 -0.638 0.000 2.182 56 K HA 0.289 nan 4.320 nan 0.000 0.262 56 K C -0.876 175.244 176.600 -0.800 0.000 0.957 56 K CA -1.385 54.626 56.287 -0.460 0.000 0.842 56 K CB 0.961 33.307 32.500 -0.257 0.000 1.099 56 K HN 0.245 8.021 8.250 -0.790 0.000 0.438 57 G N 3.368 111.986 108.800 -0.304 0.000 2.354 57 G HA2 -0.183 nan 3.960 nan 0.000 0.582 57 G HA3 -0.183 nan 3.960 nan 0.000 0.582 57 G C -1.568 173.494 174.900 0.271 0.000 1.316 57 G CA -0.528 44.521 45.100 -0.085 0.000 0.995 57 G HN -0.035 8.488 8.290 -0.116 -0.302 0.573 58 S N -0.123 115.779 115.700 0.337 0.000 2.641 58 S HA 0.338 nan 4.470 nan 0.000 0.261 58 S C 0.670 175.516 174.600 0.411 0.000 1.257 58 S CA -0.530 57.867 58.200 0.328 0.000 0.983 58 S CB 1.631 64.979 63.200 0.247 0.000 0.990 58 S HN -0.312 8.365 8.310 0.300 -0.186 0.572 59 F N 1.741 121.749 119.950 0.097 0.000 2.146 59 F HA -0.217 nan 4.527 nan 0.000 0.298 59 F C 1.006 176.859 175.800 0.088 0.000 1.096 59 F CA 3.644 61.668 58.000 0.040 0.000 1.275 59 F CB 0.367 39.305 39.000 -0.103 0.000 1.008 59 F HN 0.632 9.111 8.300 0.297 0.000 0.480 60 L N -0.810 120.599 121.223 0.309 0.000 1.989 60 L HA -0.452 nan 4.340 nan 0.000 0.211 60 L C 1.177 178.157 176.870 0.183 0.000 1.071 60 L CA 3.561 58.546 54.840 0.242 0.000 0.749 60 L CB -0.655 41.588 42.059 0.307 0.000 0.890 60 L HN -0.270 8.129 8.230 0.288 0.004 0.431 61 D N -1.288 119.283 120.400 0.286 0.000 2.149 61 D HA -0.376 nan 4.640 nan 0.000 0.198 61 D C 2.348 178.693 176.300 0.075 0.000 0.990 61 D CA 3.327 57.523 54.000 0.327 0.000 0.839 61 D CB -0.538 40.587 40.800 0.542 0.000 0.948 61 D HN -0.482 8.087 8.370 0.332 0.000 0.460 62 W N 1.044 122.168 121.300 -0.293 0.000 2.378 62 W HA -0.391 nan 4.660 nan 0.000 0.313 62 W C 1.104 177.290 176.519 -0.554 0.000 1.197 62 W CA 4.463 61.266 57.345 -0.903 0.000 1.304 62 W CB 0.067 28.808 29.460 -1.198 0.000 1.148 62 W HN -0.442 7.843 8.180 0.175 0.000 0.494 63 A N -1.312 121.380 122.820 -0.214 0.000 1.908 63 A HA -0.399 nan 4.320 nan 0.000 0.218 63 A C 1.971 179.344 177.584 -0.353 0.000 1.181 63 A CA 3.080 54.944 52.037 -0.288 0.000 0.627 63 A CB -0.946 17.983 19.000 -0.118 0.000 0.818 63 A HN -0.060 8.046 8.150 -0.073 0.000 0.445 64 L N -1.861 119.222 121.223 -0.234 0.000 2.005 64 L HA -0.260 nan 4.340 nan 0.000 0.207 64 L C 1.633 178.332 176.870 -0.285 0.000 1.072 64 L CA 2.657 57.396 54.840 -0.169 0.000 0.744 64 L CB -0.558 41.505 42.059 0.007 0.000 0.895 64 L HN 0.192 8.332 8.230 -0.149 0.000 0.433 65 S N -0.462 114.882 115.700 -0.593 0.000 2.399 65 S HA -0.428 nan 4.470 nan 0.000 0.231 65 S C 2.603 176.870 174.600 -0.555 0.000 1.022 65 S CA 3.996 61.711 58.200 -0.808 0.000 0.983 65 S CB -0.962 61.573 63.200 -1.108 0.000 0.803 65 S HN 0.329 8.178 8.310 -0.584 0.110 0.480 66 N N 2.897 121.176 118.700 -0.703 0.000 2.216 66 N HA -0.182 nan 4.740 nan 0.000 0.183 66 N C 2.120 177.361 175.510 -0.447 0.000 1.017 66 N CA 3.135 55.779 53.050 -0.676 0.000 0.861 66 N CB 0.158 37.980 38.487 -1.107 0.000 0.986 66 N HN -0.306 7.564 8.380 -0.826 0.014 0.428 67 L N 1.079 122.053 121.223 -0.414 0.000 2.017 67 L HA -0.324 nan 4.340 nan 0.000 0.208 67 L C 1.268 177.944 176.870 -0.324 0.000 1.073 67 L CA 3.385 57.982 54.840 -0.405 0.000 0.745 67 L CB -0.197 41.642 42.059 -0.366 0.000 0.894 67 L HN -0.327 7.554 8.230 -0.442 0.083 0.432 68 E N -0.729 119.405 120.200 -0.109 0.000 2.051 68 E HA -0.421 nan 4.350 nan 0.000 0.192 68 E C 2.773 179.445 176.600 0.121 0.000 0.991 68 E CA 3.352 59.839 56.400 0.145 0.000 0.799 68 E CB -0.195 29.607 29.700 0.170 0.000 0.748 68 E HN -0.360 7.917 8.360 -0.138 0.000 0.449 69 I N -0.502 120.051 120.570 -0.030 0.000 2.127 69 I HA -0.534 nan 4.170 nan 0.000 0.241 69 I C 2.448 178.566 176.117 0.002 0.000 1.075 69 I CA 3.424 64.708 61.300 -0.026 0.000 1.334 69 I CB -0.369 37.575 38.000 -0.095 0.000 1.040 69 I HN -0.585 7.556 8.210 -0.115 0.000 0.405 70 A N -0.332 122.461 122.820 -0.045 0.000 1.873 70 A HA -0.408 nan 4.320 nan 0.000 0.218 70 A C 2.028 179.671 177.584 0.099 0.000 1.193 70 A CA 3.174 55.209 52.037 -0.003 0.000 0.629 70 A CB -1.136 17.830 19.000 -0.058 0.000 0.826 70 A HN -0.350 7.729 8.150 -0.119 0.000 0.447 71 H N -2.579 116.488 119.070 -0.005 0.000 2.491 71 H HA -0.260 nan 4.556 nan 0.000 0.290 71 H C 2.672 177.981 175.328 -0.031 0.000 1.050 71 H CA 2.087 58.117 56.048 -0.030 0.000 1.309 71 H CB 0.159 29.907 29.762 -0.023 0.000 1.392 71 H HN 0.137 8.474 8.280 0.095 0.000 0.554 72 S N -1.181 114.644 115.700 0.207 0.000 2.428 72 S HA -0.211 nan 4.470 nan 0.000 0.230 72 S C 2.170 176.757 174.600 -0.020 0.000 1.014 72 S CA 3.690 62.002 58.200 0.187 0.000 0.957 72 S CB -0.507 62.839 63.200 0.242 0.000 0.784 72 S HN 0.234 8.546 8.310 0.227 0.134 0.499 73 R N 0.537 120.961 120.500 -0.128 0.000 2.148 73 R HA -0.146 nan 4.340 nan 0.000 0.227 73 R C 0.576 176.482 176.300 -0.656 0.000 1.103 73 R CA 2.479 58.331 56.100 -0.414 0.000 0.983 73 R CB 0.190 30.227 30.300 -0.439 0.000 0.874 73 R HN -0.596 7.619 8.270 -0.056 0.021 0.451 74 I N -7.936 112.407 120.570 -0.378 0.000 3.731 74 I HA 0.259 nan 4.170 nan 0.000 0.341 74 I C -1.057 174.954 176.117 -0.177 0.000 1.532 74 I CA -1.152 59.969 61.300 -0.298 0.000 1.163 74 I CB -1.659 36.229 38.000 -0.186 0.000 1.339 74 I HN -0.950 6.990 8.210 -0.224 0.135 0.449 75 R N -4.016 116.398 120.500 -0.142 0.000 3.989 75 R HA -0.452 nan 4.340 nan 0.000 0.377 75 R C 1.270 177.508 176.300 -0.104 0.000 1.158 75 R CA 1.768 57.826 56.100 -0.070 0.000 1.035 75 R CB -3.086 27.197 30.300 -0.029 0.000 1.557 75 R HN -0.199 7.878 8.270 -0.172 0.090 0.551 76 R N 0.120 120.494 120.500 -0.209 0.000 2.105 76 R HA -0.294 nan 4.340 nan 0.000 0.239 76 R C 0.556 176.488 176.300 -0.613 0.000 1.135 76 R CA 3.415 59.236 56.100 -0.466 0.000 0.967 76 R CB -0.040 29.845 30.300 -0.692 0.000 0.861 76 R HN -0.330 7.794 8.270 -0.171 0.043 0.442 77 F N -5.117 114.810 119.950 -0.039 0.000 2.645 77 F HA 0.166 nan 4.527 nan 0.000 0.300 77 F C 0.137 175.893 175.800 -0.074 0.000 1.115 77 F CA -0.117 57.846 58.000 -0.062 0.000 1.355 77 F CB -0.879 38.094 39.000 -0.044 0.000 1.026 77 F HN -0.335 7.963 8.300 -0.003 0.000 0.536 78 E N -0.643 119.573 120.200 0.027 0.000 2.318 78 E HA -0.069 nan 4.350 nan 0.000 0.193 78 E C 0.314 176.812 176.600 -0.169 0.000 0.998 78 E CA 0.580 57.014 56.400 0.057 0.000 0.859 78 E CB 0.399 30.219 29.700 0.200 0.000 0.812 78 E HN -0.503 7.777 8.360 -0.014 0.072 0.492 79 S N 0.546 116.039 115.700 -0.345 0.000 2.531 79 S HA 0.157 nan 4.470 nan 0.000 0.279 79 S C 0.025 174.285 174.600 -0.568 0.000 1.305 79 S CA -2.202 55.540 58.200 -0.764 0.000 1.058 79 S CB 0.719 63.590 63.200 -0.547 0.000 0.899 79 S HN -0.646 7.505 8.310 -0.215 0.030 0.493 80 P HA 0.015 nan 4.420 nan 0.000 0.226 80 P C -0.962 176.232 177.300 -0.176 0.000 1.153 80 P CA 1.413 64.329 63.100 -0.305 0.000 0.777 80 P CB 0.068 31.702 31.700 -0.109 0.000 0.794 81 D N -4.644 115.533 120.400 -0.371 0.000 2.340 81 D HA -0.103 nan 4.640 nan 0.000 0.220 81 D C -0.223 176.065 176.300 -0.020 0.000 1.039 81 D CA -0.396 53.568 54.000 -0.060 0.000 0.866 81 D CB -0.246 40.441 40.800 -0.189 0.000 0.913 81 D HN -0.022 7.828 8.370 -0.790 0.047 0.523 82 E N 0.228 120.365 120.200 -0.105 0.000 2.129 82 E HA 0.220 nan 4.350 nan 0.000 0.268 82 E C -1.149 175.535 176.600 0.140 0.000 0.900 82 E CA -0.879 55.514 56.400 -0.013 0.000 0.755 82 E CB 1.499 31.064 29.700 -0.224 0.000 1.117 82 E HN -0.635 7.552 8.360 -0.179 0.066 0.410 83 T N 6.586 121.182 114.554 0.069 0.000 2.786 83 T HA 0.438 nan 4.350 nan 0.000 0.283 83 T C -2.645 171.977 174.700 -0.130 0.000 0.992 83 T CA -2.554 59.460 62.100 -0.143 0.000 0.954 83 T CB 1.351 69.845 68.868 -0.624 0.000 0.934 83 T HN 0.056 8.327 8.240 0.052 0.000 0.440 84 P HA 0.227 nan 4.420 nan 0.000 0.277 84 P C -1.252 175.814 177.300 -0.390 0.000 1.240 84 P CA -1.036 61.787 63.100 -0.461 0.000 0.798 84 P CB 1.125 32.237 31.700 -0.980 0.000 0.979 85 F N -2.003 117.830 119.950 -0.195 0.000 2.512 85 F HA -0.043 nan 4.527 nan 0.000 0.296 85 F C 0.316 175.662 175.800 -0.757 0.000 1.110 85 F CA 2.346 60.118 58.000 -0.379 0.000 1.446 85 F CB 1.289 40.115 39.000 -0.289 0.000 1.092 85 F HN -0.087 8.866 8.300 0.292 -0.477 0.554 86 F N -3.382 116.565 119.950 -0.005 0.000 2.660 86 F HA 0.441 nan 4.527 nan 0.000 0.352 86 F C -1.963 173.747 175.800 -0.149 0.000 1.257 86 F CA -2.575 55.395 58.000 -0.050 0.000 1.200 86 F CB -0.230 38.763 39.000 -0.013 0.000 1.473 86 F HN -0.461 8.090 8.300 0.079 -0.204 0.561 87 P HA -0.181 nan 4.420 nan 0.000 0.216 87 P C 0.023 177.285 177.300 -0.063 0.000 1.150 87 P CA 2.168 65.187 63.100 -0.135 0.000 0.837 87 P CB 0.035 31.652 31.700 -0.137 0.000 0.786 88 D N -3.915 116.481 120.400 -0.006 0.000 2.336 88 D HA -0.033 nan 4.640 nan 0.000 0.229 88 D C -0.022 176.292 176.300 0.024 0.000 1.061 88 D CA 1.635 55.640 54.000 0.009 0.000 0.875 88 D CB -0.930 39.883 40.800 0.022 0.000 0.904 88 D HN 0.409 8.770 8.370 0.017 0.020 0.525 89 K N -2.108 118.311 120.400 0.031 0.000 2.399 89 K HA 0.076 nan 4.320 nan 0.000 0.196 89 K C 0.439 177.032 176.600 -0.011 0.000 1.103 89 K CA 0.018 56.315 56.287 0.016 0.000 0.986 89 K CB 1.735 34.248 32.500 0.022 0.000 0.952 89 K HN -0.423 7.666 8.250 0.034 0.181 0.541 90 I N -2.553 117.996 120.570 -0.034 0.000 2.836 90 I HA -0.121 nan 4.170 nan 0.000 0.285 90 I C -1.007 175.109 176.117 -0.001 0.000 1.174 90 I CA 0.291 61.573 61.300 -0.029 0.000 1.405 90 I CB 0.341 38.277 38.000 -0.106 0.000 1.385 90 I HN -0.558 7.621 8.210 -0.052 0.000 0.594 91 Q N 4.328 124.141 119.800 0.022 0.000 2.572 91 Q HA 0.219 nan 4.340 nan 0.000 0.284 91 Q C -2.009 174.007 176.000 0.026 0.000 1.091 91 Q CA -1.615 54.201 55.803 0.022 0.000 0.840 91 Q CB 2.706 31.458 28.738 0.023 0.000 1.433 91 Q HN -0.177 8.115 8.270 0.037 0.000 0.471 92 K N 0.253 120.668 120.400 0.025 0.000 2.237 92 K HA -0.004 nan 4.320 nan 0.000 0.270 92 K C -0.523 176.072 176.600 -0.007 0.000 1.015 92 K CA -0.338 55.962 56.287 0.023 0.000 0.949 92 K CB 0.868 33.389 32.500 0.035 0.000 0.976 92 K HN 0.100 8.367 8.250 0.029 0.000 0.472 93 S N 3.275 118.957 115.700 -0.031 0.000 2.580 93 S HA 0.031 nan 4.470 nan 0.000 0.274 93 S C 0.814 175.384 174.600 -0.049 0.000 1.329 93 S CA 0.183 58.303 58.200 -0.133 0.000 1.036 93 S CB 0.649 63.782 63.200 -0.111 0.000 0.919 93 S HN 0.501 8.809 8.310 -0.003 0.000 0.515 94 F N 2.446 122.412 119.950 0.027 0.000 2.765 94 F HA 0.324 nan 4.527 nan 0.000 0.302 94 F C -0.626 175.182 175.800 0.013 0.000 1.111 94 F CA -1.619 56.392 58.000 0.019 0.000 1.359 94 F CB 0.003 39.013 39.000 0.017 0.000 1.097 94 F HN 0.041 7.851 8.300 -0.818 0.000 0.577 95 L N 1.171 122.537 121.223 0.238 0.000 2.399 95 L HA 0.441 nan 4.340 nan 0.000 0.265 95 L C -1.058 175.864 176.870 0.087 0.000 1.089 95 L CA -2.791 52.161 54.840 0.187 0.000 0.802 95 L CB 0.155 42.271 42.059 0.096 0.000 1.180 95 L HN -0.457 7.697 8.230 -0.022 0.063 0.454 96 P HA -0.022 nan 4.420 nan 0.000 0.265 96 P C -1.028 176.276 177.300 0.006 0.000 1.193 96 P CA 0.154 63.272 63.100 0.031 0.000 0.765 96 P CB 0.210 31.922 31.700 0.019 0.000 0.823 97 S N 1.579 117.280 115.700 0.001 0.000 2.564 97 S HA 0.327 nan 4.470 nan 0.000 0.278 97 S C 0.173 174.735 174.600 -0.063 0.000 1.333 97 S CA 0.326 58.518 58.200 -0.014 0.000 1.048 97 S CB 0.545 63.749 63.200 0.007 0.000 0.900 97 S HN -0.012 8.304 8.310 0.010 0.000 0.505 98 I N 3.888 124.382 120.570 -0.126 0.000 2.395 98 I HA -0.030 nan 4.170 nan 0.000 0.289 98 I C -0.768 175.145 176.117 -0.340 0.000 1.023 98 I CA -0.029 61.089 61.300 -0.303 0.000 1.350 98 I CB 0.952 38.613 38.000 -0.566 0.000 1.409 98 I HN -0.346 8.008 8.210 -0.079 -0.191 0.507 99 N N 6.395 124.936 118.700 -0.266 0.000 2.555 99 N HA -0.003 nan 4.740 nan 0.000 0.244 99 N C -1.249 174.174 175.510 -0.145 0.000 1.114 99 N CA -0.259 52.706 53.050 -0.141 0.000 0.963 99 N CB 0.085 38.534 38.487 -0.062 0.000 1.276 99 N HN 0.195 8.433 8.380 -0.236 0.000 0.510 100 Y N 4.572 124.891 120.300 0.031 0.000 2.316 100 Y HA 0.101 nan 4.550 nan 0.000 0.331 100 Y C -1.516 174.411 175.900 0.045 0.000 1.083 100 Y CA -2.365 55.766 58.100 0.051 0.000 1.206 100 Y CB 0.327 38.821 38.460 0.057 0.000 1.195 100 Y HN -0.372 7.964 8.280 0.094 0.000 0.497 101 P HA 0.033 nan 4.420 nan 0.000 0.277 101 P C -1.571 175.805 177.300 0.126 0.000 1.240 101 P CA -0.653 62.522 63.100 0.125 0.000 0.798 101 P CB 1.029 32.786 31.700 0.096 0.000 0.979 102 Q N 0.155 120.003 119.800 0.079 0.000 2.255 102 Q HA -0.117 nan 4.340 nan 0.000 0.280 102 Q C -0.929 175.106 176.000 0.059 0.000 1.068 102 Q CA 0.773 56.608 55.803 0.053 0.000 0.911 102 Q CB 0.101 28.852 28.738 0.022 0.000 1.157 102 Q HN 0.171 8.480 8.270 0.065 0.000 0.380 103 I N 4.414 125.024 120.570 0.066 0.000 3.673 103 I HA -0.046 nan 4.170 nan 0.000 0.281 103 I C -0.504 175.632 176.117 0.032 0.000 1.182 103 I CA 0.389 61.738 61.300 0.083 0.000 1.391 103 I CB 0.997 39.097 38.000 0.166 0.000 1.383 103 I HN 0.389 8.634 8.210 0.058 0.000 0.456 104 L N -1.468 119.735 121.223 -0.034 0.000 2.454 104 L HA 0.090 nan 4.340 nan 0.000 0.256 104 L C -0.195 176.600 176.870 -0.125 0.000 1.136 104 L CA -1.044 53.736 54.840 -0.099 0.000 0.804 104 L CB 0.937 42.821 42.059 -0.291 0.000 1.181 104 L HN -0.865 7.347 8.230 -0.030 0.000 0.469 105 A N -0.161 122.542 122.820 -0.195 0.000 2.492 105 A HA 0.082 nan 4.320 nan 0.000 0.236 105 A C -1.168 176.135 177.584 -0.468 0.000 1.078 105 A CA -0.891 50.866 52.037 -0.467 0.000 0.773 105 A CB -0.875 17.492 19.000 -1.055 0.000 1.023 105 A HN 0.135 8.299 8.150 0.024 0.000 0.504 106 P HA -0.216 nan 4.420 nan 0.000 0.218 106 P C -1.126 176.086 177.300 -0.146 0.000 1.148 106 P CA 2.493 65.494 63.100 -0.166 0.000 0.822 106 P CB -0.072 31.593 31.700 -0.059 0.000 0.784 107 Y N -6.452 113.821 120.300 -0.044 0.000 2.529 107 Y HA 0.084 nan 4.550 nan 0.000 0.290 107 Y C 0.937 176.830 175.900 -0.011 0.000 1.177 107 Y CA -2.693 55.382 58.100 -0.041 0.000 1.305 107 Y CB -1.720 36.698 38.460 -0.070 0.000 1.047 107 Y HN -0.563 7.352 8.280 -0.559 0.030 0.522 108 A N 2.369 125.051 122.820 -0.229 0.000 1.927 108 A HA -0.269 nan 4.320 nan 0.000 0.220 108 A C -0.364 177.210 177.584 -0.018 0.000 1.185 108 A CA 4.289 56.287 52.037 -0.066 0.000 0.639 108 A CB -2.524 16.360 19.000 -0.193 0.000 0.820 108 A HN 0.017 7.727 8.150 -0.445 0.173 0.451 109 P HA -0.162 nan 4.420 nan 0.000 0.222 109 P C 0.649 177.932 177.300 -0.028 0.000 1.147 109 P CA 2.035 65.099 63.100 -0.060 0.000 0.790 109 P CB -0.196 31.470 31.700 -0.056 0.000 0.780 110 E N -2.900 117.323 120.200 0.039 0.000 2.285 110 E HA -0.089 nan 4.350 nan 0.000 0.194 110 E C 0.169 176.811 176.600 0.071 0.000 0.997 110 E CA 1.151 57.578 56.400 0.045 0.000 0.845 110 E CB 0.582 30.327 29.700 0.075 0.000 0.782 110 E HN -0.197 8.045 8.360 0.080 0.166 0.491 111 V N 2.048 122.044 119.914 0.136 0.000 2.352 111 V HA -0.071 nan 4.120 nan 0.000 0.253 111 V C -1.558 174.667 176.094 0.218 0.000 1.083 111 V CA 0.106 62.538 62.300 0.220 0.000 0.993 111 V CB -1.886 30.096 31.823 0.266 0.000 1.111 111 V HN -0.610 7.522 8.190 0.142 0.143 0.490 112 N N 5.930 124.755 118.700 0.208 0.000 2.609 112 N HA 0.127 nan 4.740 nan 0.000 0.268 112 N C -0.673 174.964 175.510 0.211 0.000 1.106 112 N CA -0.528 52.613 53.050 0.150 0.000 0.823 112 N CB 1.958 40.386 38.487 -0.098 0.000 1.263 112 N HN -0.325 8.147 8.380 0.153 0.000 0.533 113 Y N 3.859 124.321 120.300 0.269 0.000 2.537 113 Y HA 0.024 nan 4.550 nan 0.000 0.303 113 Y C 0.439 176.338 175.900 -0.002 0.000 1.176 113 Y CA -0.839 57.288 58.100 0.045 0.000 1.273 113 Y CB -0.746 37.669 38.460 -0.076 0.000 1.110 113 Y HN 0.219 9.198 8.280 1.164 0.000 0.518 114 N N 1.435 120.154 118.700 0.032 0.000 2.272 114 N HA -0.339 nan 4.740 nan 0.000 0.185 114 N C 1.534 177.009 175.510 -0.060 0.000 1.014 114 N CA 3.531 56.448 53.050 -0.221 0.000 0.870 114 N CB -0.566 37.442 38.487 -0.798 0.000 0.975 114 N HN -0.177 8.440 8.380 0.006 -0.233 0.433 115 D N -1.007 119.357 120.400 -0.061 0.000 2.097 115 D HA -0.182 nan 4.640 nan 0.000 0.197 115 D C 1.837 178.156 176.300 0.032 0.000 0.984 115 D CA 3.828 57.821 54.000 -0.013 0.000 0.826 115 D CB -0.336 40.421 40.800 -0.072 0.000 0.973 115 D HN 0.200 8.480 8.370 -0.108 0.025 0.460 116 K N 0.271 120.677 120.400 0.010 0.000 2.097 116 K HA -0.210 nan 4.320 nan 0.000 0.206 116 K C 2.090 178.745 176.600 0.093 0.000 1.049 116 K CA 2.775 59.087 56.287 0.040 0.000 0.933 116 K CB -0.268 32.256 32.500 0.040 0.000 0.717 116 K HN -0.728 7.503 8.250 -0.031 0.000 0.442 117 I N -0.732 119.913 120.570 0.124 0.000 2.226 117 I HA -0.548 nan 4.170 nan 0.000 0.245 117 I C 1.768 178.022 176.117 0.228 0.000 1.100 117 I CA 3.819 65.220 61.300 0.168 0.000 1.374 117 I CB -0.235 37.872 38.000 0.178 0.000 1.057 117 I HN -0.154 8.037 8.210 0.109 0.084 0.413 118 K N -0.482 120.075 120.400 0.263 0.000 2.057 118 K HA -0.363 nan 4.320 nan 0.000 0.206 118 K C 1.884 178.586 176.600 0.170 0.000 1.050 118 K CA 3.562 59.996 56.287 0.246 0.000 0.935 118 K CB -0.246 32.403 32.500 0.248 0.000 0.715 118 K HN -0.284 8.038 8.250 0.256 0.082 0.439 119 K N -0.219 120.249 120.400 0.113 0.000 2.001 119 K HA -0.261 nan 4.320 nan 0.000 0.208 119 K C 2.055 178.675 176.600 0.035 0.000 1.048 119 K CA 3.504 59.825 56.287 0.057 0.000 0.932 119 K CB 0.227 32.750 32.500 0.038 0.000 0.715 119 K HN -0.487 7.830 8.250 0.113 0.000 0.437 120 V N -3.415 116.533 119.914 0.056 0.000 2.490 120 V HA -0.318 nan 4.120 nan 0.000 0.250 120 V C 1.826 177.934 176.094 0.023 0.000 1.061 120 V CA 3.408 65.726 62.300 0.030 0.000 1.064 120 V CB -1.441 30.408 31.823 0.043 0.000 0.670 120 V HN -0.155 8.081 8.190 0.076 0.000 0.461 121 Y N 2.527 122.808 120.300 -0.032 0.000 2.145 121 Y HA -0.420 nan 4.550 nan 0.000 0.286 121 Y C 1.231 177.038 175.900 -0.156 0.000 1.145 121 Y CA 3.422 61.487 58.100 -0.059 0.000 1.148 121 Y CB 0.293 38.750 38.460 -0.005 0.000 0.981 121 Y HN -0.531 7.871 8.280 0.221 0.010 0.507 122 I N -1.803 118.639 120.570 -0.214 0.000 2.202 122 I HA -0.538 nan 4.170 nan 0.000 0.242 122 I C 1.922 177.834 176.117 -0.343 0.000 1.091 122 I CA 3.305 64.341 61.300 -0.441 0.000 1.368 122 I CB 0.026 37.837 38.000 -0.315 0.000 1.058 122 I HN -0.218 7.999 8.210 0.011 0.000 0.410 123 E N -1.772 118.312 120.200 -0.193 0.000 2.140 123 E HA -0.126 nan 4.350 nan 0.000 0.191 123 E C 1.179 177.688 176.600 -0.152 0.000 0.973 123 E CA 2.243 58.557 56.400 -0.144 0.000 0.829 123 E CB 0.545 30.197 29.700 -0.080 0.000 0.781 123 E HN 0.125 8.403 8.360 -0.136 0.000 0.466 124 K N -3.386 116.920 120.400 -0.157 0.000 2.387 124 K HA 0.068 nan 4.320 nan 0.000 0.197 124 K C 1.586 178.056 176.600 -0.216 0.000 1.127 124 K CA 1.497 57.690 56.287 -0.156 0.000 0.950 124 K CB 1.596 34.036 32.500 -0.100 0.000 1.017 124 K HN -0.125 7.917 8.250 -0.146 0.120 0.519 125 I N -0.097 120.313 120.570 -0.267 0.000 2.429 125 I HA -0.287 nan 4.170 nan 0.000 0.247 125 I C 1.467 177.315 176.117 -0.448 0.000 1.099 125 I CA 3.327 64.420 61.300 -0.345 0.000 1.422 125 I CB 0.671 38.506 38.000 -0.275 0.000 1.112 125 I HN -0.447 7.609 8.210 -0.258 0.000 0.430 126 I N -0.233 119.993 120.570 -0.573 0.000 2.113 126 I HA -0.314 nan 4.170 nan 0.000 0.242 126 I C -0.545 175.412 176.117 -0.268 0.000 1.064 126 I CA 5.042 66.061 61.300 -0.469 0.000 1.320 126 I CB -3.531 34.157 38.000 -0.521 0.000 1.028 126 I HN 0.135 7.934 8.210 -0.685 0.000 0.406 127 P HA -0.182 nan 4.420 nan 0.000 0.219 127 P C 0.279 177.470 177.300 -0.181 0.000 1.146 127 P CA 2.265 65.267 63.100 -0.164 0.000 0.808 127 P CB -0.349 31.255 31.700 -0.160 0.000 0.779 128 L N -5.706 115.360 121.223 -0.263 0.000 2.307 128 L HA -0.117 nan 4.340 nan 0.000 0.211 128 L C 0.800 177.593 176.870 -0.128 0.000 1.099 128 L CA 1.512 56.156 54.840 -0.327 0.000 0.816 128 L CB 0.668 42.434 42.059 -0.487 0.000 0.952 128 L HN -0.489 7.420 8.230 -0.290 0.147 0.455 129 I N -8.224 112.254 120.570 -0.153 0.000 4.035 129 I HA 0.151 nan 4.170 nan 0.000 0.321 129 I C 0.391 176.498 176.117 -0.016 0.000 1.289 129 I CA -0.188 61.062 61.300 -0.083 0.000 1.236 129 I CB 1.182 39.058 38.000 -0.207 0.000 1.076 129 I HN -0.652 7.327 8.210 -0.225 0.096 0.418 130 S N 0.958 116.646 115.700 -0.020 0.000 2.576 130 S HA -0.066 nan 4.470 nan 0.000 0.272 130 S C -0.176 174.456 174.600 0.054 0.000 1.352 130 S CA 0.875 59.098 58.200 0.039 0.000 1.021 130 S CB 0.545 63.767 63.200 0.037 0.000 0.887 130 S HN -0.431 7.839 8.310 -0.067 0.000 0.542 131 K N 5.284 125.728 120.400 0.073 0.000 2.025 131 K HA -0.257 nan 4.320 nan 0.000 0.207 131 K C -0.846 175.788 176.600 0.056 0.000 1.049 131 K CA 2.113 58.437 56.287 0.061 0.000 0.933 131 K CB 0.676 33.210 32.500 0.057 0.000 0.714 131 K HN 0.242 8.454 8.250 0.102 0.099 0.438 132 R N -6.310 114.228 120.500 0.063 0.000 2.716 132 R HA 0.225 nan 4.340 nan 0.000 0.271 132 R C -2.526 173.808 176.300 0.056 0.000 1.028 132 R CA -1.976 54.156 56.100 0.053 0.000 0.883 132 R CB 2.370 32.700 30.300 0.049 0.000 1.250 132 R HN -0.734 7.583 8.270 0.079 0.000 0.465 133 D N -0.092 120.334 120.400 0.045 0.000 2.304 133 D HA 0.388 nan 4.640 nan 0.000 0.247 133 D C 0.218 176.550 176.300 0.052 0.000 1.089 133 D CA 0.433 54.459 54.000 0.043 0.000 0.910 133 D CB 0.477 41.295 40.800 0.030 0.000 1.199 133 D HN 0.045 8.438 8.370 0.039 0.000 0.426 134 G N 1.764 110.599 108.800 0.058 0.000 2.484 134 G HA2 -0.285 nan 3.960 nan 0.000 0.685 134 G HA3 -0.285 nan 3.960 nan 0.000 0.685 134 G C -2.173 172.779 174.900 0.087 0.000 1.294 134 G CA -0.775 44.363 45.100 0.064 0.000 0.879 134 G HN -0.001 8.323 8.290 0.057 0.000 0.646 135 D N 0.482 120.942 120.400 0.101 0.000 2.304 135 D HA 0.155 nan 4.640 nan 0.000 0.247 135 D C -1.160 175.235 176.300 0.158 0.000 1.089 135 D CA 0.742 54.850 54.000 0.179 0.000 0.910 135 D CB 1.211 42.149 40.800 0.231 0.000 1.199 135 D HN -0.025 8.396 8.370 0.085 0.000 0.426 136 D N 2.219 122.745 120.400 0.211 0.000 2.375 136 D HA 0.242 nan 4.640 nan 0.000 0.259 136 D C -0.316 175.858 176.300 -0.210 0.000 1.235 136 D CA -1.309 52.723 54.000 0.053 0.000 0.924 136 D CB 0.885 41.763 40.800 0.131 0.000 1.143 136 D HN -0.160 8.466 8.370 0.428 0.000 0.529 137 K N 4.374 124.509 120.400 -0.440 0.000 2.585 137 K HA -0.187 nan 4.320 nan 0.000 0.194 137 K C 0.827 176.983 176.600 -0.741 0.000 1.037 137 K CA 1.860 57.533 56.287 -1.023 0.000 0.964 137 K CB -0.158 31.953 32.500 -0.648 0.000 0.787 137 K HN 0.504 8.614 8.250 -0.233 0.000 0.488 138 N N -2.255 116.220 118.700 -0.375 0.000 2.280 138 N HA 0.090 nan 4.740 nan 0.000 0.192 138 N C -0.010 175.415 175.510 -0.141 0.000 1.109 138 N CA 0.768 53.688 53.050 -0.217 0.000 0.855 138 N CB 0.538 38.966 38.487 -0.099 0.000 0.974 138 N HN -0.616 7.768 8.380 -0.268 -0.164 0.482 139 N N -1.703 116.902 118.700 -0.157 0.000 2.466 139 N HA 0.277 nan 4.740 nan 0.000 0.272 139 N C -0.752 174.766 175.510 0.013 0.000 1.455 139 N CA -0.557 52.478 53.050 -0.024 0.000 0.875 139 N CB 0.629 39.199 38.487 0.138 0.000 1.372 139 N HN -0.046 7.989 8.380 -0.296 0.168 0.492 140 F N 0.510 120.308 119.950 -0.254 0.000 2.113 140 F HA -0.212 nan 4.527 nan 0.000 0.297 140 F C 1.724 177.363 175.800 -0.268 0.000 1.103 140 F CA 3.232 60.962 58.000 -0.449 0.000 1.248 140 F CB -0.667 37.831 39.000 -0.836 0.000 0.999 140 F HN -0.340 7.833 8.300 -0.212 0.000 0.475 141 G N -3.425 105.465 108.800 0.151 0.000 2.402 141 G HA2 -0.357 nan 3.960 nan 0.000 0.216 141 G HA3 -0.357 nan 3.960 nan 0.000 0.216 141 G C 1.586 176.554 174.900 0.114 0.000 1.162 141 G CA 1.791 47.084 45.100 0.321 0.000 0.777 141 G HN 0.479 8.828 8.290 0.098 0.000 0.539 142 S N 1.370 117.054 115.700 -0.025 0.000 2.399 142 S HA -0.210 nan 4.470 nan 0.000 0.231 142 S C 2.143 176.521 174.600 -0.371 0.000 1.022 142 S CA 3.480 61.576 58.200 -0.174 0.000 0.983 142 S CB -0.351 62.709 63.200 -0.234 0.000 0.803 142 S HN -0.211 8.093 8.310 -0.011 0.000 0.480 143 V N 1.736 121.423 119.914 -0.379 0.000 2.323 143 V HA -0.308 nan 4.120 nan 0.000 0.244 143 V C 1.452 177.531 176.094 -0.024 0.000 1.041 143 V CA 3.993 66.115 62.300 -0.296 0.000 1.025 143 V CB -0.658 31.056 31.823 -0.182 0.000 0.656 143 V HN -0.094 7.839 8.190 -0.265 0.099 0.451 144 A N -1.960 120.902 122.820 0.070 0.000 1.902 144 A HA -0.348 nan 4.320 nan 0.000 0.217 144 A C 1.890 179.541 177.584 0.112 0.000 1.181 144 A CA 3.611 55.750 52.037 0.171 0.000 0.623 144 A CB -0.642 18.567 19.000 0.347 0.000 0.818 144 A HN 0.516 8.607 8.150 0.077 0.106 0.443 145 T N -3.928 110.672 114.554 0.077 0.000 2.867 145 T HA -0.229 nan 4.350 nan 0.000 0.268 145 T C 2.372 177.110 174.700 0.063 0.000 1.057 145 T CA 3.565 65.698 62.100 0.054 0.000 1.136 145 T CB -0.592 68.306 68.868 0.050 0.000 0.874 145 T HN -0.072 8.213 8.240 0.076 0.000 0.466 146 R N 0.465 121.005 120.500 0.067 0.000 2.115 146 R HA -0.147 nan 4.340 nan 0.000 0.226 146 R C 2.140 178.532 176.300 0.152 0.000 1.100 146 R CA 1.845 58.019 56.100 0.124 0.000 0.980 146 R CB -1.168 29.224 30.300 0.152 0.000 0.875 146 R HN -0.664 7.618 8.270 0.020 0.000 0.445 147 D N 1.234 121.729 120.400 0.158 0.000 2.097 147 D HA -0.150 nan 4.640 nan 0.000 0.197 147 D C 2.293 178.564 176.300 -0.049 0.000 0.984 147 D CA 3.457 57.553 54.000 0.160 0.000 0.826 147 D CB -0.366 40.608 40.800 0.290 0.000 0.973 147 D HN -0.303 8.049 8.370 0.142 0.104 0.460 148 I N 0.016 120.573 120.570 -0.023 0.000 2.163 148 I HA -0.600 nan 4.170 nan 0.000 0.243 148 I C 1.893 177.980 176.117 -0.050 0.000 1.085 148 I CA 4.374 65.623 61.300 -0.085 0.000 1.347 148 I CB -0.161 37.809 38.000 -0.049 0.000 1.044 148 I HN -0.080 8.149 8.210 0.031 0.000 0.408 149 E N -0.712 119.495 120.200 0.012 0.000 2.038 149 E HA -0.375 nan 4.350 nan 0.000 0.195 149 E C 2.549 179.165 176.600 0.026 0.000 1.000 149 E CA 3.308 59.735 56.400 0.044 0.000 0.803 149 E CB -0.619 29.131 29.700 0.082 0.000 0.750 149 E HN -0.597 7.782 8.360 0.032 0.000 0.448 150 C N 0.217 119.529 119.300 0.020 0.000 2.413 150 C HA -0.266 nan 4.460 nan 0.000 0.276 150 C C 2.456 177.385 174.990 -0.102 0.000 1.236 150 C CA 4.678 63.703 59.018 0.011 0.000 1.735 150 C CB -1.290 26.508 27.740 0.095 0.000 2.031 150 C HN -0.280 7.921 8.230 0.049 0.059 0.474 151 L N -1.291 119.774 121.223 -0.264 0.000 2.046 151 L HA -0.544 nan 4.340 nan 0.000 0.208 151 L C 2.407 179.361 176.870 0.140 0.000 1.077 151 L CA 3.468 58.209 54.840 -0.165 0.000 0.747 151 L CB -0.483 41.325 42.059 -0.417 0.000 0.896 151 L HN 0.468 8.498 8.230 -0.333 0.000 0.432 152 Q N -1.369 118.496 119.800 0.109 0.000 2.170 152 Q HA -0.389 nan 4.340 nan 0.000 0.203 152 Q C 2.990 179.081 176.000 0.152 0.000 0.976 152 Q CA 3.460 59.394 55.803 0.219 0.000 0.858 152 Q CB -0.256 28.583 28.738 0.168 0.000 0.907 152 Q HN 0.353 8.627 8.270 0.006 0.000 0.433 153 S N 1.279 117.026 115.700 0.078 0.000 2.395 153 S HA -0.229 nan 4.470 nan 0.000 0.225 153 S C 2.093 176.714 174.600 0.035 0.000 1.027 153 S CA 3.536 61.756 58.200 0.034 0.000 0.965 153 S CB -0.006 63.184 63.200 -0.016 0.000 0.812 153 S HN -0.443 7.893 8.310 0.054 0.007 0.482 154 L N 1.391 122.646 121.223 0.053 0.000 2.056 154 L HA -0.363 nan 4.340 nan 0.000 0.207 154 L C 1.462 178.383 176.870 0.087 0.000 1.078 154 L CA 3.192 58.063 54.840 0.053 0.000 0.749 154 L CB -0.151 41.964 42.059 0.093 0.000 0.901 154 L HN 0.062 8.325 8.230 0.055 0.000 0.433 155 S N -1.376 114.430 115.700 0.177 0.000 2.368 155 S HA -0.366 nan 4.470 nan 0.000 0.225 155 S C 2.252 177.016 174.600 0.274 0.000 1.030 155 S CA 3.485 61.824 58.200 0.232 0.000 0.999 155 S CB -0.237 63.100 63.200 0.228 0.000 0.844 155 S HN 0.396 8.722 8.310 0.216 0.113 0.459 156 R N 1.217 121.832 120.500 0.192 0.000 2.090 156 R HA -0.274 nan 4.340 nan 0.000 0.228 156 R C 2.172 178.583 176.300 0.185 0.000 1.110 156 R CA 3.016 59.233 56.100 0.196 0.000 0.973 156 R CB 0.085 30.455 30.300 0.117 0.000 0.869 156 R HN -0.471 7.896 8.270 0.162 0.000 0.440 157 R N -0.681 119.857 120.500 0.064 0.000 2.092 157 R HA -0.174 nan 4.340 nan 0.000 0.231 157 R C 2.438 178.772 176.300 0.058 0.000 1.119 157 R CA 2.271 58.375 56.100 0.006 0.000 0.970 157 R CB -0.899 29.372 30.300 -0.047 0.000 0.864 157 R HN -0.468 7.831 8.270 0.047 0.000 0.440 158 I N -1.551 119.019 120.570 0.000 0.000 2.353 158 I HA -0.304 nan 4.170 nan 0.000 0.248 158 I C 2.007 178.031 176.117 -0.155 0.000 1.119 158 I CA 3.472 64.701 61.300 -0.119 0.000 1.417 158 I CB 0.258 38.123 38.000 -0.225 0.000 1.078 158 I HN -0.257 7.959 8.210 0.010 0.000 0.421 159 H N -0.543 118.552 119.070 0.041 0.000 2.555 159 H HA -0.129 nan 4.556 nan 0.000 0.269 159 H C 1.915 177.278 175.328 0.059 0.000 0.988 159 H CA 2.934 58.983 56.048 0.001 0.000 1.178 159 H CB -0.472 29.281 29.762 -0.016 0.000 1.373 159 H HN -0.293 8.064 8.280 0.129 0.000 0.588 160 F N 0.797 120.815 119.950 0.114 0.000 2.641 160 F HA -0.186 nan 4.527 nan 0.000 0.298 160 F C 0.898 176.757 175.800 0.097 0.000 1.146 160 F CA 1.151 59.292 58.000 0.236 0.000 1.464 160 F CB -0.441 38.669 39.000 0.184 0.000 1.101 160 F HN -0.512 7.862 8.300 0.400 0.166 0.585 161 G N -0.916 107.919 108.800 0.059 0.000 2.422 161 G HA2 -0.439 nan 3.960 nan 0.000 0.218 161 G HA3 -0.439 nan 3.960 nan 0.000 0.218 161 G C 0.577 175.344 174.900 -0.221 0.000 1.146 161 G CA 2.008 47.073 45.100 -0.059 0.000 0.769 161 G HN -0.225 7.923 8.290 0.051 0.173 0.547 162 K N 1.983 122.144 120.400 -0.398 0.000 2.059 162 K HA -0.423 nan 4.320 nan 0.000 0.212 162 K C 2.422 178.494 176.600 -0.881 0.000 1.050 162 K CA 3.179 58.953 56.287 -0.855 0.000 0.927 162 K CB -0.192 31.742 32.500 -0.943 0.000 0.714 162 K HN -0.371 7.592 8.250 -0.286 0.115 0.447 163 F N -2.254 117.410 119.950 -0.476 0.000 2.206 163 F HA -0.206 nan 4.527 nan 0.000 0.298 163 F C 1.933 177.582 175.800 -0.252 0.000 1.090 163 F CA 3.584 61.343 58.000 -0.402 0.000 1.323 163 F CB -0.467 38.194 39.000 -0.565 0.000 1.028 163 F HN -0.842 7.049 8.300 -0.512 0.101 0.492 164 V N 0.082 119.989 119.914 -0.012 0.000 2.295 164 V HA -0.550 nan 4.120 nan 0.000 0.246 164 V C 1.912 177.980 176.094 -0.044 0.000 1.049 164 V CA 4.263 66.569 62.300 0.011 0.000 1.024 164 V CB -1.449 30.399 31.823 0.042 0.000 0.648 164 V HN -0.209 7.893 8.190 -0.015 0.079 0.447 165 A N -1.791 120.968 122.820 -0.102 0.000 1.883 165 A HA -0.393 nan 4.320 nan 0.000 0.217 165 A C 1.908 179.495 177.584 0.004 0.000 1.186 165 A CA 3.488 55.489 52.037 -0.060 0.000 0.624 165 A CB -0.802 18.197 19.000 -0.001 0.000 0.822 165 A HN 0.612 8.557 8.150 -0.160 0.109 0.444 166 E N -0.799 119.397 120.200 -0.007 0.000 2.031 166 E HA -0.331 nan 4.350 nan 0.000 0.193 166 E C 2.006 178.679 176.600 0.121 0.000 0.994 166 E CA 2.412 58.888 56.400 0.126 0.000 0.800 166 E CB -0.470 29.261 29.700 0.052 0.000 0.752 166 E HN -0.512 7.735 8.360 -0.188 0.000 0.447 167 A N -1.502 121.350 122.820 0.055 0.000 1.986 167 A HA -0.309 nan 4.320 nan 0.000 0.220 167 A C 2.549 180.147 177.584 0.023 0.000 1.171 167 A CA 3.176 55.242 52.037 0.047 0.000 0.640 167 A CB -0.783 18.237 19.000 0.034 0.000 0.811 167 A HN -0.182 7.985 8.150 0.028 0.000 0.451 168 K N -1.194 119.189 120.400 -0.030 0.000 2.076 168 K HA -0.226 nan 4.320 nan 0.000 0.204 168 K C 1.881 178.354 176.600 -0.212 0.000 1.051 168 K CA 2.722 58.932 56.287 -0.128 0.000 0.949 168 K CB 0.054 32.393 32.500 -0.267 0.000 0.726 168 K HN -0.595 7.618 8.250 -0.033 0.017 0.443 169 F N 1.019 120.773 119.950 -0.327 0.000 2.161 169 F HA -0.429 nan 4.527 nan 0.000 0.300 169 F C 0.785 176.577 175.800 -0.014 0.000 1.089 169 F CA 3.001 60.880 58.000 -0.202 0.000 1.282 169 F CB 0.252 39.201 39.000 -0.084 0.000 1.010 169 F HN 0.012 8.128 8.300 -0.005 0.181 0.485 170 Q N -3.689 116.132 119.800 0.036 0.000 2.016 170 Q HA -0.259 nan 4.340 nan 0.000 0.200 170 Q C 2.655 178.612 176.000 -0.072 0.000 0.978 170 Q CA 2.180 57.967 55.803 -0.026 0.000 0.833 170 Q CB -0.004 28.777 28.738 0.071 0.000 0.895 170 Q HN 0.191 8.549 8.270 0.160 0.009 0.427 171 S N -0.165 115.525 115.700 -0.015 0.000 2.392 171 S HA -0.306 nan 4.470 nan 0.000 0.232 171 S C 0.625 175.239 174.600 0.024 0.000 1.041 171 S CA 2.741 60.949 58.200 0.013 0.000 1.026 171 S CB 0.269 63.495 63.200 0.042 0.000 0.845 171 S HN -0.351 7.806 8.310 0.003 0.155 0.465 172 D N 0.589 121.021 120.400 0.052 0.000 2.735 172 D HA 0.246 nan 4.640 nan 0.000 0.291 172 D C -1.256 175.059 176.300 0.025 0.000 1.205 172 D CA -0.637 53.411 54.000 0.081 0.000 0.777 172 D CB 0.841 41.747 40.800 0.177 0.000 1.234 172 D HN -0.302 8.067 8.370 0.029 0.019 0.520 173 I N 2.548 122.995 120.570 -0.206 0.000 2.208 173 I HA -0.201 nan 4.170 nan 0.000 0.245 173 I C -1.918 174.090 176.117 -0.181 0.000 1.097 173 I CA 4.562 65.610 61.300 -0.419 0.000 1.363 173 I CB -0.805 36.887 38.000 -0.513 0.000 1.051 173 I HN -0.599 7.499 8.210 -0.188 0.000 0.413 174 P HA -0.237 nan 4.420 nan 0.000 0.216 174 P C 1.489 178.758 177.300 -0.052 0.000 1.153 174 P CA 2.931 65.997 63.100 -0.057 0.000 0.848 174 P CB -0.558 31.113 31.700 -0.048 0.000 0.787 175 L N -0.992 120.180 121.223 -0.084 0.000 1.988 175 L HA -0.290 nan 4.340 nan 0.000 0.207 175 L C 1.529 178.298 176.870 -0.169 0.000 1.071 175 L CA 3.269 58.012 54.840 -0.162 0.000 0.744 175 L CB -0.498 41.392 42.059 -0.281 0.000 0.893 175 L HN -0.630 7.761 8.230 -0.077 -0.208 0.433 176 Y N -2.913 117.382 120.300 -0.010 0.000 2.224 176 Y HA -0.448 nan 4.550 nan 0.000 0.289 176 Y C 2.438 178.408 175.900 0.116 0.000 1.146 176 Y CA 4.389 62.532 58.100 0.071 0.000 1.182 176 Y CB -0.901 37.643 38.460 0.140 0.000 0.983 176 Y HN -0.115 8.159 8.280 -0.009 0.000 0.524 177 T N 1.284 115.958 114.554 0.200 0.000 2.833 177 T HA -0.349 nan 4.350 nan 0.000 0.269 177 T C 1.771 176.533 174.700 0.104 0.000 1.054 177 T CA 5.058 67.272 62.100 0.191 0.000 1.135 177 T CB -0.640 68.302 68.868 0.123 0.000 0.869 177 T HN 0.251 8.545 8.240 0.104 0.009 0.466 178 K N 2.042 122.470 120.400 0.048 0.000 1.984 178 K HA -0.225 nan 4.320 nan 0.000 0.209 178 K C 1.883 178.495 176.600 0.021 0.000 1.046 178 K CA 2.957 59.253 56.287 0.015 0.000 0.934 178 K CB -0.439 32.048 32.500 -0.022 0.000 0.717 178 K HN -0.822 7.329 8.250 0.028 0.115 0.438 179 L N -1.597 119.634 121.223 0.013 0.000 2.042 179 L HA -0.386 nan 4.340 nan 0.000 0.210 179 L C 2.586 179.492 176.870 0.061 0.000 1.076 179 L CA 3.051 57.905 54.840 0.023 0.000 0.749 179 L CB -0.201 41.863 42.059 0.008 0.000 0.893 179 L HN -0.030 8.192 8.230 -0.013 0.000 0.432 180 I N -2.543 118.090 120.570 0.105 0.000 2.286 180 I HA -0.508 nan 4.170 nan 0.000 0.248 180 I C 2.715 178.863 176.117 0.052 0.000 1.115 180 I CA 3.644 65.000 61.300 0.094 0.000 1.392 180 I CB -0.568 37.514 38.000 0.135 0.000 1.065 180 I HN 0.484 8.668 8.210 0.137 0.109 0.418 181 K N 1.094 121.524 120.400 0.051 0.000 2.002 181 K HA -0.231 nan 4.320 nan 0.000 0.209 181 K C 1.420 178.031 176.600 0.017 0.000 1.048 181 K CA 2.932 59.237 56.287 0.030 0.000 0.930 181 K CB 0.188 32.706 32.500 0.030 0.000 0.714 181 K HN -0.375 7.818 8.250 0.065 0.096 0.438 182 S N -3.964 111.746 115.700 0.016 0.000 2.671 182 S HA 0.100 nan 4.470 nan 0.000 0.220 182 S C -0.567 174.038 174.600 0.010 0.000 0.951 182 S CA 0.238 58.443 58.200 0.009 0.000 0.932 182 S CB 0.425 63.628 63.200 0.005 0.000 0.777 182 S HN -0.539 7.783 8.310 0.020 0.000 0.508 183 K N -0.450 119.960 120.400 0.016 0.000 3.177 183 K HA -0.352 nan 4.320 nan 0.000 0.266 183 K C -0.611 176.000 176.600 0.018 0.000 0.937 183 K CA 0.911 57.208 56.287 0.017 0.000 0.702 183 K CB -2.017 30.486 32.500 0.007 0.000 1.365 183 K HN -0.700 7.349 8.250 0.020 0.212 0.466 184 D N 0.125 120.537 120.400 0.021 0.000 2.600 184 D HA 0.067 nan 4.640 nan 0.000 0.226 184 D C 0.354 176.671 176.300 0.028 0.000 1.119 184 D CA -0.911 53.100 54.000 0.017 0.000 1.051 184 D CB -0.574 40.230 40.800 0.007 0.000 1.106 184 D HN -0.317 8.054 8.370 0.024 0.013 0.491 185 V N 3.678 123.610 119.914 0.029 0.000 2.317 185 V HA -0.539 nan 4.120 nan 0.000 0.251 185 V C 1.738 177.854 176.094 0.036 0.000 1.065 185 V CA 4.403 66.725 62.300 0.036 0.000 1.049 185 V CB -0.291 31.549 31.823 0.029 0.000 0.651 185 V HN 0.247 8.399 8.190 0.023 0.052 0.450 186 E N -1.285 118.930 120.200 0.025 0.000 2.153 186 E HA -0.255 nan 4.350 nan 0.000 0.194 186 E C 2.556 179.169 176.600 0.022 0.000 0.988 186 E CA 3.035 59.448 56.400 0.022 0.000 0.811 186 E CB -1.039 28.670 29.700 0.014 0.000 0.746 186 E HN 0.393 8.758 8.360 0.021 0.008 0.466 187 G N -0.365 108.445 108.800 0.017 0.000 2.396 187 G HA2 -0.157 nan 3.960 nan 0.000 0.214 187 G HA3 -0.157 nan 3.960 nan 0.000 0.214 187 G C 1.175 176.088 174.900 0.021 0.000 1.166 187 G CA 1.691 46.793 45.100 0.004 0.000 0.793 187 G HN -0.300 8.003 8.290 0.018 -0.002 0.533 188 I N 3.193 123.799 120.570 0.060 0.000 2.142 188 I HA -0.572 nan 4.170 nan 0.000 0.240 188 I C 1.646 177.842 176.117 0.132 0.000 1.078 188 I CA 4.139 65.525 61.300 0.143 0.000 1.343 188 I CB -0.110 37.987 38.000 0.162 0.000 1.046 188 I HN 0.454 8.697 8.210 0.054 0.000 0.405 189 M N -1.280 118.370 119.600 0.084 0.000 2.088 189 M HA -0.486 nan 4.480 nan 0.000 0.256 189 M C 2.202 178.540 176.300 0.062 0.000 1.071 189 M CA 2.730 58.069 55.300 0.065 0.000 1.097 189 M CB -1.272 31.355 32.600 0.044 0.000 1.315 189 M HN 0.251 8.475 8.290 0.071 0.109 0.406 190 K N -2.066 118.362 120.400 0.047 0.000 2.097 190 K HA -0.375 nan 4.320 nan 0.000 0.205 190 K C 1.586 178.215 176.600 0.048 0.000 1.050 190 K CA 2.917 59.226 56.287 0.037 0.000 0.938 190 K CB -0.196 32.315 32.500 0.018 0.000 0.718 190 K HN 0.102 8.262 8.250 0.040 0.114 0.442 191 N N -2.553 116.182 118.700 0.059 0.000 2.216 191 N HA -0.143 nan 4.740 nan 0.000 0.183 191 N C 1.883 177.495 175.510 0.171 0.000 1.017 191 N CA 2.621 55.719 53.050 0.081 0.000 0.861 191 N CB 0.628 39.114 38.487 -0.002 0.000 0.986 191 N HN -0.182 8.014 8.380 0.057 0.218 0.428 192 I N -6.953 113.726 120.570 0.181 0.000 2.876 192 I HA 0.007 nan 4.170 nan 0.000 0.264 192 I C -0.150 176.025 176.117 0.096 0.000 1.204 192 I CA 0.703 62.096 61.300 0.154 0.000 1.485 192 I CB 0.428 38.505 38.000 0.129 0.000 1.103 192 I HN -0.088 8.119 8.210 0.160 0.098 0.446 193 T N 4.367 118.968 114.554 0.078 0.000 2.751 193 T HA -0.061 nan 4.350 nan 0.000 0.290 193 T C -0.062 174.671 174.700 0.055 0.000 0.919 193 T CA 1.673 63.807 62.100 0.058 0.000 1.136 193 T CB -0.584 68.311 68.868 0.046 0.000 0.875 193 T HN -0.387 7.767 8.240 0.081 0.135 0.532 194 N N 7.762 126.493 118.700 0.052 0.000 3.194 194 N HA 0.188 nan 4.740 nan 0.000 0.271 194 N C 0.575 176.108 175.510 0.038 0.000 1.308 194 N CA -2.309 50.769 53.050 0.046 0.000 1.042 194 N CB -0.432 38.085 38.487 0.049 0.000 1.310 194 N HN 0.295 8.707 8.380 0.053 0.000 0.502 195 S N 5.049 120.769 115.700 0.034 0.000 2.393 195 S HA -0.475 nan 4.470 nan 0.000 0.235 195 S C 1.218 175.833 174.600 0.025 0.000 1.061 195 S CA 4.028 62.245 58.200 0.029 0.000 1.129 195 S CB -0.248 62.967 63.200 0.025 0.000 1.011 195 S HN -0.216 8.073 8.310 0.035 0.043 0.436 196 A N -0.872 121.961 122.820 0.021 0.000 2.070 196 A HA -0.140 nan 4.320 nan 0.000 0.220 196 A C 2.407 180.001 177.584 0.016 0.000 1.159 196 A CA 2.449 54.496 52.037 0.017 0.000 0.656 196 A CB -0.645 18.364 19.000 0.014 0.000 0.800 196 A HN 0.389 8.552 8.150 0.022 0.000 0.453 197 V N -1.335 118.592 119.914 0.021 0.000 2.535 197 V HA -0.365 nan 4.120 nan 0.000 0.246 197 V C 1.856 177.963 176.094 0.022 0.000 1.045 197 V CA 3.604 65.916 62.300 0.021 0.000 1.058 197 V CB -0.771 31.068 31.823 0.027 0.000 0.689 197 V HN -0.106 7.963 8.190 0.026 0.137 0.461 198 E N -0.021 120.197 120.200 0.031 0.000 2.118 198 E HA -0.445 nan 4.350 nan 0.000 0.195 198 E C 2.465 179.081 176.600 0.026 0.000 0.992 198 E CA 3.726 60.149 56.400 0.038 0.000 0.804 198 E CB -0.474 29.253 29.700 0.045 0.000 0.741 198 E HN -0.216 8.076 8.360 0.032 0.087 0.458 199 E N -1.361 118.850 120.200 0.018 0.000 2.110 199 E HA -0.236 nan 4.350 nan 0.000 0.193 199 E C 2.370 178.968 176.600 -0.004 0.000 0.988 199 E CA 2.575 58.980 56.400 0.009 0.000 0.804 199 E CB -0.588 29.117 29.700 0.008 0.000 0.745 199 E HN -0.503 7.869 8.360 0.019 0.000 0.458 200 K N 0.026 120.423 120.400 -0.005 0.000 2.002 200 K HA -0.238 nan 4.320 nan 0.000 0.209 200 K C 2.587 179.167 176.600 -0.034 0.000 1.048 200 K CA 2.628 58.906 56.287 -0.016 0.000 0.930 200 K CB -0.500 31.994 32.500 -0.010 0.000 0.714 200 K HN -0.815 7.336 8.250 0.002 0.100 0.438 201 I N 0.114 120.666 120.570 -0.030 0.000 2.118 201 I HA -0.548 nan 4.170 nan 0.000 0.241 201 I C 1.741 177.796 176.117 -0.103 0.000 1.070 201 I CA 4.158 65.419 61.300 -0.065 0.000 1.327 201 I CB -0.101 37.883 38.000 -0.027 0.000 1.034 201 I HN 0.061 8.265 8.210 -0.011 0.000 0.405 202 L N -2.865 118.323 121.223 -0.059 0.000 2.131 202 L HA -0.434 nan 4.340 nan 0.000 0.210 202 L C 2.503 179.336 176.870 -0.062 0.000 1.092 202 L CA 3.167 57.974 54.840 -0.055 0.000 0.759 202 L CB -0.932 41.125 42.059 -0.004 0.000 0.903 202 L HN -0.395 7.820 8.230 -0.025 0.000 0.435 203 E N -1.044 119.124 120.200 -0.054 0.000 2.112 203 E HA -0.279 nan 4.350 nan 0.000 0.190 203 E C 2.454 179.008 176.600 -0.076 0.000 0.979 203 E CA 3.036 59.405 56.400 -0.053 0.000 0.814 203 E CB -0.349 29.328 29.700 -0.038 0.000 0.762 203 E HN -0.306 7.900 8.360 -0.045 0.127 0.460 204 R N 0.636 121.082 120.500 -0.090 0.000 2.075 204 R HA -0.258 nan 4.340 nan 0.000 0.232 204 R C 2.355 178.562 176.300 -0.156 0.000 1.126 204 R CA 3.333 59.365 56.100 -0.112 0.000 0.963 204 R CB -0.076 30.160 30.300 -0.106 0.000 0.858 204 R HN 0.054 8.196 8.270 -0.082 0.078 0.435 205 L N -2.469 118.646 121.223 -0.179 0.000 2.017 205 L HA -0.427 nan 4.340 nan 0.000 0.208 205 L C 1.974 178.754 176.870 -0.150 0.000 1.073 205 L CA 3.401 58.114 54.840 -0.211 0.000 0.745 205 L CB -0.519 41.376 42.059 -0.272 0.000 0.894 205 L HN 0.487 8.509 8.230 -0.170 0.106 0.432 206 T N 1.132 115.622 114.554 -0.107 0.000 2.684 206 T HA -0.429 nan 4.350 nan 0.000 0.267 206 T C 1.999 176.636 174.700 -0.104 0.000 1.036 206 T CA 4.990 67.042 62.100 -0.079 0.000 1.148 206 T CB -0.674 68.161 68.868 -0.056 0.000 0.863 206 T HN -0.318 7.862 8.240 -0.099 0.000 0.436 207 K N 1.055 121.383 120.400 -0.120 0.000 2.057 207 K HA -0.353 nan 4.320 nan 0.000 0.206 207 K C 2.298 178.762 176.600 -0.226 0.000 1.050 207 K CA 3.361 59.566 56.287 -0.137 0.000 0.935 207 K CB -0.022 32.410 32.500 -0.114 0.000 0.715 207 K HN -0.475 7.708 8.250 -0.113 0.000 0.439 208 K N -1.231 118.980 120.400 -0.315 0.000 2.057 208 K HA -0.321 nan 4.320 nan 0.000 0.207 208 K C 2.141 178.428 176.600 -0.522 0.000 1.049 208 K CA 3.121 59.031 56.287 -0.629 0.000 0.931 208 K CB -0.061 32.066 32.500 -0.621 0.000 0.714 208 K HN 0.004 8.102 8.250 -0.254 0.000 0.440 209 A N -1.149 121.523 122.820 -0.247 0.000 1.940 209 A HA -0.269 nan 4.320 nan 0.000 0.219 209 A C 1.828 179.369 177.584 -0.070 0.000 1.176 209 A CA 2.958 54.939 52.037 -0.094 0.000 0.631 209 A CB -0.880 18.100 19.000 -0.033 0.000 0.814 209 A HN 0.126 8.146 8.150 -0.215 0.000 0.446 210 E N -4.670 115.471 120.200 -0.098 0.000 2.204 210 E HA -0.165 nan 4.350 nan 0.000 0.194 210 E C 1.119 177.693 176.600 -0.043 0.000 0.989 210 E CA 2.044 58.409 56.400 -0.059 0.000 0.824 210 E CB 0.274 29.938 29.700 -0.060 0.000 0.756 210 E HN -0.273 7.917 8.360 -0.127 0.094 0.477 211 V N -7.637 112.218 119.914 -0.098 0.000 2.795 211 V HA 0.132 nan 4.120 nan 0.000 0.243 211 V C 0.753 176.945 176.094 0.163 0.000 1.069 211 V CA 0.468 62.762 62.300 -0.009 0.000 1.089 211 V CB 0.587 32.392 31.823 -0.029 0.000 0.756 211 V HN -0.632 7.287 8.190 -0.209 0.146 0.471 212 Y N 1.817 122.172 120.300 0.091 0.000 2.397 212 Y HA -0.079 nan 4.550 nan 0.000 0.335 212 Y C 1.417 177.395 175.900 0.129 0.000 1.213 212 Y CA -0.605 57.583 58.100 0.147 0.000 1.391 212 Y CB -0.676 37.925 38.460 0.236 0.000 1.293 212 Y HN 0.180 8.374 8.280 -0.142 0.000 0.557 213 G N -0.640 108.335 108.800 0.292 0.000 2.304 213 G HA2 -0.387 nan 3.960 nan 0.000 0.252 213 G HA3 -0.387 nan 3.960 nan 0.000 0.252 213 G C -1.404 173.582 174.900 0.143 0.000 1.014 213 G CA 0.272 45.490 45.100 0.198 0.000 0.619 213 G HN 0.311 8.762 8.290 0.270 0.000 0.525 214 V N -2.156 117.837 119.914 0.133 0.000 2.481 214 V HA 0.370 nan 4.120 nan 0.000 0.286 214 V C -0.828 175.311 176.094 0.076 0.000 1.042 214 V CA -2.549 59.805 62.300 0.090 0.000 0.928 214 V CB 1.037 32.904 31.823 0.072 0.000 0.986 214 V HN -0.852 7.334 8.190 0.161 0.100 0.462 215 D N 7.656 128.088 120.400 0.054 0.000 2.401 215 D HA 0.113 nan 4.640 nan 0.000 0.254 215 D C -0.326 175.997 176.300 0.039 0.000 1.192 215 D CA -2.083 51.942 54.000 0.041 0.000 0.885 215 D CB 0.625 41.442 40.800 0.028 0.000 1.147 215 D HN 0.137 8.537 8.370 0.050 0.000 0.478 216 P HA -0.054 nan 4.420 nan 0.000 0.230 216 P C -0.557 176.758 177.300 0.025 0.000 1.158 216 P CA 0.232 63.354 63.100 0.036 0.000 0.769 216 P CB 0.322 32.046 31.700 0.041 0.000 0.807 223 R N -0.094 120.428 120.500 0.036 0.000 2.730 223 R HA -0.316 nan 4.340 nan 0.000 0.290 223 R C 0.286 176.614 176.300 0.047 0.000 0.964 223 R CA 0.570 56.691 56.100 0.034 0.000 0.782 223 R CB -0.706 29.597 30.300 0.005 0.000 2.060 223 R HN 0.093 8.387 8.270 0.041 0.000 0.503 224 R N -0.971 119.575 120.500 0.076 0.000 2.148 224 R HA -0.181 nan 4.340 nan 0.000 0.223 224 R C -0.516 175.832 176.300 0.079 0.000 1.088 224 R CA 1.700 57.849 56.100 0.083 0.000 0.985 224 R CB 0.686 31.051 30.300 0.109 0.000 0.880 224 R HN 0.381 8.704 8.270 0.088 0.000 0.451 225 I N -0.819 119.805 120.570 0.091 0.000 2.436 225 I HA 0.018 nan 4.170 nan 0.000 0.289 225 I C -1.397 174.753 176.117 0.056 0.000 1.010 225 I CA -2.143 59.221 61.300 0.107 0.000 1.098 225 I CB 2.168 40.266 38.000 0.165 0.000 1.266 225 I HN -0.221 8.011 8.210 0.087 0.030 0.434 226 I N 6.592 127.180 120.570 0.030 0.000 2.379 226 I HA 0.225 nan 4.170 nan 0.000 0.290 226 I C -0.758 175.342 176.117 -0.029 0.000 1.063 226 I CA -3.832 57.410 61.300 -0.097 0.000 1.351 226 I CB -0.471 37.273 38.000 -0.427 0.000 1.410 226 I HN 0.334 8.596 8.210 0.087 0.000 0.505 227 P HA -0.290 nan 4.420 nan 0.000 0.216 227 P C 1.202 178.515 177.300 0.021 0.000 1.157 227 P CA 3.019 66.115 63.100 -0.006 0.000 0.880 227 P CB -0.057 31.623 31.700 -0.034 0.000 0.791 228 E N -3.875 116.314 120.200 -0.019 0.000 2.160 228 E HA -0.218 nan 4.350 nan 0.000 0.195 228 E C 2.553 179.269 176.600 0.194 0.000 0.991 228 E CA 3.450 59.873 56.400 0.039 0.000 0.810 228 E CB -0.859 28.830 29.700 -0.018 0.000 0.742 228 E HN 0.707 9.019 8.360 -0.081 0.000 0.466 229 Y N -1.313 119.003 120.300 0.026 0.000 2.243 229 Y HA -0.157 nan 4.550 nan 0.000 0.293 229 Y C 2.181 178.118 175.900 0.062 0.000 1.124 229 Y CA 0.288 58.403 58.100 0.026 0.000 1.159 229 Y CB -0.368 38.094 38.460 0.003 0.000 1.008 229 Y HN -0.567 7.632 8.280 0.081 0.130 0.527 230 L N 0.071 121.446 121.223 0.254 0.000 2.046 230 L HA -0.329 nan 4.340 nan 0.000 0.208 230 L C 1.927 178.931 176.870 0.224 0.000 1.077 230 L CA 3.333 58.324 54.840 0.251 0.000 0.747 230 L CB -0.442 41.733 42.059 0.193 0.000 0.896 230 L HN -0.065 8.218 8.230 0.221 0.079 0.432 231 V N -0.932 119.071 119.914 0.149 0.000 2.407 231 V HA -0.542 nan 4.120 nan 0.000 0.248 231 V C 1.905 178.094 176.094 0.158 0.000 1.055 231 V CA 4.894 67.268 62.300 0.124 0.000 1.049 231 V CB -1.123 30.743 31.823 0.072 0.000 0.662 231 V HN 0.358 8.625 8.190 0.128 0.000 0.455 232 K N 0.116 120.609 120.400 0.155 0.000 2.057 232 K HA -0.276 nan 4.320 nan 0.000 0.206 232 K C 2.143 178.814 176.600 0.118 0.000 1.050 232 K CA 3.329 59.688 56.287 0.120 0.000 0.935 232 K CB -0.189 32.373 32.500 0.103 0.000 0.715 232 K HN -0.614 7.641 8.250 0.173 0.099 0.439 233 I N -0.108 120.555 120.570 0.154 0.000 2.226 233 I HA -0.547 nan 4.170 nan 0.000 0.245 233 I C 2.259 178.480 176.117 0.174 0.000 1.100 233 I CA 4.072 65.464 61.300 0.155 0.000 1.374 233 I CB -0.079 38.052 38.000 0.218 0.000 1.057 233 I HN 0.054 8.296 8.210 0.178 0.075 0.413 234 Y N -1.168 119.193 120.300 0.102 0.000 2.220 234 Y HA -0.454 nan 4.550 nan 0.000 0.291 234 Y C 1.855 177.785 175.900 0.050 0.000 1.129 234 Y CA 4.459 62.604 58.100 0.076 0.000 1.161 234 Y CB -0.126 38.371 38.460 0.062 0.000 0.997 234 Y HN -0.251 8.291 8.280 0.437 0.000 0.522 235 K N -1.821 118.703 120.400 0.207 0.000 2.097 235 K HA -0.341 nan 4.320 nan 0.000 0.205 235 K C 1.476 178.117 176.600 0.069 0.000 1.050 235 K CA 3.107 59.466 56.287 0.121 0.000 0.938 235 K CB -0.008 32.552 32.500 0.102 0.000 0.718 235 K HN -0.046 8.237 8.250 0.231 0.106 0.442 236 E N -5.209 115.025 120.200 0.057 0.000 2.447 236 E HA 0.057 nan 4.350 nan 0.000 0.204 236 E C 0.343 176.950 176.600 0.011 0.000 0.977 236 E CA 0.976 57.394 56.400 0.029 0.000 0.950 236 E CB 1.452 31.166 29.700 0.023 0.000 0.975 236 E HN -0.315 8.091 8.360 0.076 0.000 0.496 237 I N -3.164 117.407 120.570 0.002 0.000 3.393 237 I HA 0.038 nan 4.170 nan 0.000 0.250 237 I C 0.858 176.931 176.117 -0.073 0.000 1.122 237 I CA 1.499 62.787 61.300 -0.019 0.000 1.484 237 I CB 2.378 40.380 38.000 0.005 0.000 1.468 237 I HN -0.253 7.871 8.210 0.017 0.097 0.461 238 V N 1.381 121.194 119.914 -0.167 0.000 2.237 238 V HA -0.411 nan 4.120 nan 0.000 0.245 238 V C 2.094 178.060 176.094 -0.213 0.000 1.046 238 V CA 5.070 67.190 62.300 -0.300 0.000 1.007 238 V CB -0.463 30.897 31.823 -0.771 0.000 0.638 238 V HN -0.408 7.686 8.190 -0.161 0.000 0.445 239 I N -2.244 118.234 120.570 -0.153 0.000 2.208 239 I HA -0.335 nan 4.170 nan 0.000 0.245 239 I C -0.869 175.223 176.117 -0.043 0.000 1.097 239 I CA 5.771 67.044 61.300 -0.045 0.000 1.363 239 I CB -2.510 35.519 38.000 0.049 0.000 1.051 239 I HN -0.087 8.028 8.210 -0.158 0.000 0.413 240 P HA -0.154 nan 4.420 nan 0.000 0.216 240 P C 1.356 178.618 177.300 -0.063 0.000 1.153 240 P CA 3.201 66.282 63.100 -0.031 0.000 0.844 240 P CB -0.249 31.445 31.700 -0.011 0.000 0.787 241 I N -3.636 116.884 120.570 -0.084 0.000 2.493 241 I HA -0.488 nan 4.170 nan 0.000 0.254 241 I C 1.848 177.818 176.117 -0.245 0.000 1.160 241 I CA 3.421 64.641 61.300 -0.133 0.000 1.445 241 I CB -0.495 37.453 38.000 -0.085 0.000 1.086 241 I HN -0.048 8.117 8.210 -0.076 0.000 0.433 242 T N 3.252 117.694 114.554 -0.186 0.000 2.708 242 T HA -0.348 nan 4.350 nan 0.000 0.266 242 T C 1.802 176.396 174.700 -0.176 0.000 1.037 242 T CA 5.204 67.193 62.100 -0.185 0.000 1.146 242 T CB -0.690 68.117 68.868 -0.100 0.000 0.865 242 T HN -0.070 8.066 8.240 -0.143 0.018 0.435 243 K N 1.142 121.474 120.400 -0.114 0.000 2.103 243 K HA -0.416 nan 4.320 nan 0.000 0.207 243 K C 2.175 178.707 176.600 -0.113 0.000 1.048 243 K CA 3.909 60.150 56.287 -0.077 0.000 0.930 243 K CB -0.299 32.183 32.500 -0.030 0.000 0.716 243 K HN -0.433 7.763 8.250 -0.091 0.000 0.444 244 E N -1.171 118.923 120.200 -0.177 0.000 2.204 244 E HA -0.286 nan 4.350 nan 0.000 0.195 244 E C 2.392 178.768 176.600 -0.373 0.000 0.990 244 E CA 3.006 59.283 56.400 -0.206 0.000 0.821 244 E CB -0.174 29.415 29.700 -0.184 0.000 0.750 244 E HN -0.472 7.707 8.360 -0.174 0.077 0.477 245 V N 0.587 120.191 119.914 -0.518 0.000 2.283 245 V HA -0.377 nan 4.120 nan 0.000 0.243 245 V C 1.752 177.760 176.094 -0.144 0.000 1.039 245 V CA 4.166 66.197 62.300 -0.448 0.000 1.016 245 V CB -0.558 30.996 31.823 -0.448 0.000 0.650 245 V HN -0.135 7.640 8.190 -0.480 0.127 0.449 246 E N -0.374 119.758 120.200 -0.113 0.000 2.049 246 E HA -0.474 nan 4.350 nan 0.000 0.198 246 E C 2.275 178.912 176.600 0.062 0.000 1.007 246 E CA 3.663 60.053 56.400 -0.017 0.000 0.809 246 E CB -0.264 29.425 29.700 -0.018 0.000 0.749 246 E HN -0.169 8.096 8.360 -0.157 0.000 0.450 247 V N -0.272 119.658 119.914 0.026 0.000 2.295 247 V HA -0.424 nan 4.120 nan 0.000 0.246 247 V C 1.839 177.972 176.094 0.064 0.000 1.049 247 V CA 4.665 66.997 62.300 0.054 0.000 1.024 247 V CB -0.760 31.085 31.823 0.038 0.000 0.648 247 V HN 0.564 8.631 8.190 -0.019 0.112 0.447 248 E N -0.318 119.920 120.200 0.063 0.000 2.110 248 E HA -0.417 nan 4.350 nan 0.000 0.193 248 E C 1.934 178.587 176.600 0.088 0.000 0.988 248 E CA 3.117 59.568 56.400 0.084 0.000 0.804 248 E CB 0.022 29.821 29.700 0.165 0.000 0.745 248 E HN -0.381 7.994 8.360 0.024 0.000 0.458 249 Y N -0.121 120.190 120.300 0.018 0.000 2.114 249 Y HA -0.395 nan 4.550 nan 0.000 0.284 249 Y C 2.142 178.067 175.900 0.042 0.000 1.143 249 Y CA 3.495 61.641 58.100 0.076 0.000 1.135 249 Y CB 0.210 38.676 38.460 0.009 0.000 0.980 249 Y HN -0.195 8.210 8.280 0.223 0.009 0.499 250 L N -1.668 119.605 121.223 0.083 0.000 2.079 250 L HA -0.418 nan 4.340 nan 0.000 0.210 250 L C 2.573 179.408 176.870 -0.058 0.000 1.081 250 L CA 3.225 58.064 54.840 -0.002 0.000 0.752 250 L CB -0.201 41.931 42.059 0.122 0.000 0.896 250 L HN 0.204 8.554 8.230 0.200 0.000 0.433 251 L N -2.432 118.767 121.223 -0.041 0.000 2.456 251 L HA -0.273 nan 4.340 nan 0.000 0.224 251 L C 1.111 177.889 176.870 -0.153 0.000 1.148 251 L CA 2.129 56.932 54.840 -0.061 0.000 0.825 251 L CB -0.372 41.666 42.059 -0.036 0.000 0.937 251 L HN -0.079 8.148 8.230 -0.006 0.000 0.450 252 R N -4.347 115.987 120.500 -0.277 0.000 2.472 252 R HA 0.161 nan 4.340 nan 0.000 0.279 252 R C 1.505 177.556 176.300 -0.414 0.000 0.953 252 R CA -0.539 55.285 56.100 -0.459 0.000 1.088 252 R CB 0.329 30.112 30.300 -0.861 0.000 1.197 252 R HN -0.430 7.513 8.270 -0.272 0.164 0.536 253 R N 1.596 121.917 120.500 -0.298 0.000 2.082 253 R HA -0.264 nan 4.340 nan 0.000 0.234 253 R C 1.630 177.815 176.300 -0.193 0.000 1.136 253 R CA 2.812 58.720 56.100 -0.321 0.000 0.935 253 R CB -0.407 29.534 30.300 -0.598 0.000 0.842 253 R HN -0.195 7.735 8.270 -0.274 0.176 0.430 254 L N -3.107 118.041 121.223 -0.125 0.000 2.645 254 L HA 0.074 nan 4.340 nan 0.000 0.235 254 L C 0.741 177.581 176.870 -0.051 0.000 1.150 254 L CA 0.583 55.397 54.840 -0.044 0.000 0.911 254 L CB -1.027 41.042 42.059 0.018 0.000 1.077 254 L HN -0.163 7.996 8.230 -0.118 0.000 0.438 255 E N 0.359 120.500 120.200 -0.097 0.000 2.516 255 E HA -0.183 nan 4.350 nan 0.000 0.199 255 E C 0.058 176.620 176.600 -0.064 0.000 1.069 255 E CA 0.235 56.571 56.400 -0.107 0.000 0.876 255 E CB -0.071 29.504 29.700 -0.209 0.000 0.843 255 E HN -0.456 7.610 8.360 -0.135 0.212 0.530 256 E N 0.000 120.184 120.200 -0.027 0.000 2.725 256 E HA 0.000 nan 4.350 nan 0.000 0.291 256 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 256 E CB 0.000 29.708 29.700 0.013 0.000 0.812 256 E HN 0.000 8.266 8.360 -0.025 0.079 0.440