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 2efl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SWGTELWDQF DNLEKHTQWG IDILEKYIKF VKERTEIELS YAKQLRNLSK DATA SEQUENCE KYQPKXXXXX XXEYKYTSCK AFISNLNEXN DYAGQHEVIS ENXASQIIVD DATA SEQUENCE LARYVQELKQ ERKSNFHDGR KAQQHIETCW KQLESSKRRF ERDCKEADRA DATA SEQUENCE QQYFEKXDAD INVTKADVEK ARQQAQIRHQ XAEDSKADYS SILQKFNHEQ DATA SEQUENCE HEYYHTHIPN IFQKIQEXEE RRIVRXGESX KTYAEVDRQV IPIIGKCLDG DATA SEQUENCE IVKAAESIDQ KNDSQLVIEA YKSGFEPPGD IEFEDYT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.778 174.600 0.297 0.000 1.055 2 S CA 0.000 58.267 58.200 0.111 0.000 1.107 2 S CB 0.000 63.242 63.200 0.070 0.000 0.593 3 W N 2.773 124.139 121.300 0.111 0.000 2.392 3 W HA 0.150 4.811 4.660 0.001 0.000 0.279 3 W C 2.179 178.881 176.519 0.306 0.000 1.225 3 W CA 1.178 58.619 57.345 0.161 0.000 1.233 3 W CB -1.232 28.290 29.460 0.103 0.000 1.122 3 W HN 0.889 nan 8.180 nan 0.000 0.561 4 G N -1.024 108.056 108.800 0.467 0.000 2.598 4 G HA2 -0.086 3.875 3.960 0.002 0.000 0.215 4 G HA3 -0.086 3.875 3.960 0.002 0.000 0.215 4 G C 1.299 176.322 174.900 0.204 0.000 1.131 4 G CA 1.551 46.839 45.100 0.313 0.000 0.785 4 G HN 0.248 nan 8.290 nan 0.000 0.539 5 T N -0.084 114.618 114.554 0.246 0.000 3.151 5 T HA 0.079 4.430 4.350 0.002 0.000 0.239 5 T C 1.942 176.837 174.700 0.325 0.000 0.979 5 T CA 0.218 62.445 62.100 0.212 0.000 1.194 5 T CB 0.120 69.072 68.868 0.141 0.000 0.982 5 T HN 0.077 nan 8.240 nan 0.000 0.428 6 E N 1.547 121.920 120.200 0.289 0.000 2.274 6 E HA 0.124 4.475 4.350 0.002 0.000 0.194 6 E C 1.104 177.843 176.600 0.231 0.000 0.996 6 E CA 0.637 57.194 56.400 0.261 0.000 0.840 6 E CB 0.071 29.892 29.700 0.201 0.000 0.772 6 E HN 0.442 nan 8.360 nan 0.000 0.491 7 L N 1.287 122.668 121.223 0.263 0.000 3.202 7 L HA 0.191 4.533 4.340 0.002 0.000 0.278 7 L C 1.663 178.669 176.870 0.228 0.000 1.268 7 L CA -0.537 54.379 54.840 0.127 0.000 1.034 7 L CB -0.177 41.904 42.059 0.036 0.000 1.407 7 L HN 0.187 nan 8.230 nan 0.000 0.581 8 W N 1.391 122.805 121.300 0.190 0.000 2.331 8 W HA -0.217 4.445 4.660 0.003 0.000 0.291 8 W C 0.661 177.290 176.519 0.184 0.000 1.214 8 W CA 1.420 58.810 57.345 0.076 0.000 1.228 8 W CB -0.767 28.680 29.460 -0.022 0.000 1.135 8 W HN 0.438 nan 8.180 nan 0.000 0.537 9 D N 0.003 119.853 120.400 -0.916 0.000 2.491 9 D HA -0.002 4.639 4.640 0.002 0.000 0.228 9 D C 0.655 176.800 176.300 -0.259 0.000 1.183 9 D CA 0.056 53.609 54.000 -0.745 0.000 0.827 9 D CB -0.520 39.349 40.800 -1.552 0.000 0.989 9 D HN 0.056 nan 8.370 nan 0.000 0.494 10 Q N 0.151 119.933 119.800 -0.031 0.000 2.404 10 Q HA 0.184 4.526 4.340 0.002 0.000 0.368 10 Q C 0.223 176.254 176.000 0.053 0.000 0.939 10 Q CA -0.571 55.213 55.803 -0.033 0.000 1.099 10 Q CB -0.078 28.569 28.738 -0.151 0.000 1.284 10 Q HN 0.241 nan 8.270 nan 0.000 0.421 11 F N 2.033 122.044 119.950 0.103 0.000 2.031 11 F HA -0.217 4.312 4.527 0.003 0.000 0.295 11 F C 1.478 177.321 175.800 0.072 0.000 1.133 11 F CA 1.933 60.033 58.000 0.167 0.000 1.188 11 F CB 0.322 39.490 39.000 0.281 0.000 0.974 11 F HN 0.196 nan 8.300 nan 0.000 0.473 12 D N 0.078 120.709 120.400 0.385 0.000 2.133 12 D HA -0.215 4.426 4.640 0.002 0.000 0.195 12 D C 1.887 178.183 176.300 -0.005 0.000 0.997 12 D CA 1.408 55.521 54.000 0.188 0.000 0.840 12 D CB -0.566 40.318 40.800 0.141 0.000 0.947 12 D HN 0.369 nan 8.370 nan 0.000 0.452 13 N N 0.550 119.222 118.700 -0.047 0.000 2.188 13 N HA -0.045 4.696 4.740 0.002 0.000 0.184 13 N C 2.152 177.571 175.510 -0.152 0.000 1.018 13 N CA 0.263 53.245 53.050 -0.113 0.000 0.858 13 N CB -0.204 38.191 38.487 -0.153 0.000 0.989 13 N HN 0.255 nan 8.380 nan 0.000 0.426 14 L N 1.025 122.125 121.223 -0.204 0.000 2.141 14 L HA -0.083 4.258 4.340 0.002 0.000 0.209 14 L C 2.355 179.167 176.870 -0.097 0.000 1.094 14 L CA 0.899 55.608 54.840 -0.217 0.000 0.763 14 L CB -0.210 41.627 42.059 -0.371 0.000 0.908 14 L HN 0.193 nan 8.230 nan 0.000 0.437 15 E N 0.287 120.322 120.200 -0.276 0.000 2.072 15 E HA -0.225 4.127 4.350 0.002 0.000 0.191 15 E C 2.126 178.525 176.600 -0.335 0.000 0.985 15 E CA 1.115 57.101 56.400 -0.690 0.000 0.801 15 E CB 0.220 29.465 29.700 -0.759 0.000 0.750 15 E HN 0.378 nan 8.360 nan 0.000 0.452 16 K N -0.447 119.856 120.400 -0.162 0.000 2.025 16 K HA -0.172 4.150 4.320 0.002 0.000 0.207 16 K C 2.348 178.973 176.600 0.042 0.000 1.049 16 K CA 1.317 57.569 56.287 -0.059 0.000 0.933 16 K CB -0.398 32.077 32.500 -0.040 0.000 0.714 16 K HN 0.302 nan 8.250 nan 0.000 0.438 17 H N 0.902 119.938 119.070 -0.057 0.000 2.319 17 H HA -0.140 4.417 4.556 0.001 0.000 0.299 17 H C 1.911 177.371 175.328 0.219 0.000 1.092 17 H CA 2.190 58.264 56.048 0.043 0.000 1.302 17 H CB 0.138 29.839 29.762 -0.101 0.000 1.373 17 H HN 0.317 nan 8.280 nan 0.000 0.497 18 T N -1.179 113.388 114.554 0.021 0.000 2.833 18 T HA -0.206 4.146 4.350 0.002 0.000 0.269 18 T C 2.025 176.709 174.700 -0.027 0.000 1.054 18 T CA 1.571 63.676 62.100 0.009 0.000 1.135 18 T CB -0.346 68.610 68.868 0.146 0.000 0.869 18 T HN 0.261 nan 8.240 nan 0.000 0.466 19 Q N 0.337 120.115 119.800 -0.036 0.000 2.046 19 Q HA -0.052 4.290 4.340 0.002 0.000 0.200 19 Q C 1.889 177.882 176.000 -0.013 0.000 0.975 19 Q CA 1.816 57.593 55.803 -0.043 0.000 0.836 19 Q CB -0.995 27.713 28.738 -0.051 0.000 0.896 19 Q HN 0.780 nan 8.270 nan 0.000 0.428 20 W N 0.558 121.789 121.300 -0.114 0.000 2.318 20 W HA -0.142 4.518 4.660 -0.001 0.000 0.313 20 W C 1.868 178.324 176.519 -0.105 0.000 1.221 20 W CA 2.684 59.974 57.345 -0.093 0.000 1.266 20 W CB -0.945 28.468 29.460 -0.078 0.000 1.150 20 W HN 0.196 nan 8.180 nan 0.000 0.496 21 G N 1.042 109.621 108.800 -0.368 0.000 2.476 21 G HA2 -0.324 3.638 3.960 0.002 0.000 0.218 21 G HA3 -0.324 3.638 3.960 0.002 0.000 0.218 21 G C 1.561 176.193 174.900 -0.447 0.000 1.164 21 G CA 1.707 46.433 45.100 -0.624 0.000 0.768 21 G HN 0.421 nan 8.290 nan 0.000 0.560 22 I N 0.835 121.259 120.570 -0.243 0.000 2.315 22 I HA -0.105 4.066 4.170 0.002 0.000 0.248 22 I C 2.198 178.208 176.117 -0.178 0.000 1.117 22 I CA 0.969 62.173 61.300 -0.159 0.000 1.404 22 I CB -0.203 37.739 38.000 -0.097 0.000 1.071 22 I HN 0.053 nan 8.210 nan 0.000 0.419 23 D N 1.227 121.493 120.400 -0.224 0.000 2.097 23 D HA -0.170 4.471 4.640 0.002 0.000 0.195 23 D C 2.178 178.347 176.300 -0.219 0.000 0.989 23 D CA 1.620 55.511 54.000 -0.182 0.000 0.827 23 D CB -0.285 40.434 40.800 -0.136 0.000 0.966 23 D HN 0.515 nan 8.370 nan 0.000 0.456 24 I N -1.360 118.963 120.570 -0.411 0.000 2.439 24 I HA -0.121 4.050 4.170 0.002 0.000 0.251 24 I C 2.148 178.173 176.117 -0.154 0.000 1.139 24 I CA 0.776 61.885 61.300 -0.319 0.000 1.438 24 I CB -0.213 37.480 38.000 -0.512 0.000 1.085 24 I HN -0.097 nan 8.210 nan 0.000 0.427 25 L N 1.613 122.741 121.223 -0.158 0.000 2.093 25 L HA -0.085 4.257 4.340 0.002 0.000 0.208 25 L C 2.558 179.459 176.870 0.052 0.000 1.085 25 L CA 1.746 56.583 54.840 -0.005 0.000 0.755 25 L CB -0.876 41.183 42.059 0.000 0.000 0.904 25 L HN 0.214 nan 8.230 nan 0.000 0.435 26 E N -0.129 120.062 120.200 -0.015 0.000 2.058 26 E HA -0.288 4.064 4.350 0.002 0.000 0.194 26 E C 2.128 178.730 176.600 0.003 0.000 0.997 26 E CA 1.360 57.757 56.400 -0.006 0.000 0.801 26 E CB -0.184 29.497 29.700 -0.032 0.000 0.746 26 E HN 0.502 nan 8.360 nan 0.000 0.450 27 K N 0.255 120.652 120.400 -0.004 0.000 2.097 27 K HA -0.183 4.139 4.320 0.002 0.000 0.205 27 K C 2.230 178.861 176.600 0.051 0.000 1.050 27 K CA 0.908 57.201 56.287 0.009 0.000 0.938 27 K CB -0.208 32.285 32.500 -0.010 0.000 0.718 27 K HN 0.069 nan 8.250 nan 0.000 0.442 28 Y N 1.732 122.016 120.300 -0.025 0.000 2.181 28 Y HA -0.184 4.367 4.550 0.000 0.000 0.288 28 Y C 1.801 177.742 175.900 0.070 0.000 1.146 28 Y CA 1.471 59.585 58.100 0.024 0.000 1.164 28 Y CB -0.250 38.202 38.460 -0.014 0.000 0.982 28 Y HN 0.003 nan 8.280 nan 0.000 0.515 29 I N 0.120 120.636 120.570 -0.090 0.000 2.264 29 I HA -0.342 3.830 4.170 0.002 0.000 0.248 29 I C 2.432 178.450 176.117 -0.164 0.000 1.111 29 I CA 1.603 62.809 61.300 -0.157 0.000 1.382 29 I CB -0.431 37.555 38.000 -0.023 0.000 1.060 29 I HN 0.169 nan 8.210 nan 0.000 0.418 30 K N 0.221 120.573 120.400 -0.080 0.000 2.057 30 K HA -0.207 4.114 4.320 0.002 0.000 0.207 30 K C 2.142 178.706 176.600 -0.060 0.000 1.049 30 K CA 1.559 57.814 56.287 -0.053 0.000 0.931 30 K CB -0.328 32.166 32.500 -0.009 0.000 0.714 30 K HN 0.134 nan 8.250 nan 0.000 0.440 31 F N 2.045 121.855 119.950 -0.232 0.000 2.025 31 F HA -0.283 4.247 4.527 0.005 0.000 0.297 31 F C 2.067 177.675 175.800 -0.321 0.000 1.132 31 F CA 1.935 59.786 58.000 -0.248 0.000 1.191 31 F CB -0.842 38.002 39.000 -0.260 0.000 0.963 31 F HN -0.129 nan 8.300 nan 0.000 0.481 32 V N -1.307 118.196 119.914 -0.684 0.000 2.594 32 V HA -0.233 3.888 4.120 0.002 0.000 0.253 32 V C 2.350 178.160 176.094 -0.473 0.000 1.069 32 V CA 2.151 63.953 62.300 -0.831 0.000 1.082 32 V CB -1.216 30.075 31.823 -0.888 0.000 0.680 32 V HN 0.424 nan 8.190 nan 0.000 0.469 33 K N 0.540 120.757 120.400 -0.305 0.000 1.985 33 K HA -0.228 4.094 4.320 0.002 0.000 0.210 33 K C 2.397 178.907 176.600 -0.149 0.000 1.047 33 K CA 2.108 58.296 56.287 -0.166 0.000 0.932 33 K CB -0.257 32.177 32.500 -0.110 0.000 0.716 33 K HN 0.674 nan 8.250 nan 0.000 0.439 34 E N 0.288 120.391 120.200 -0.161 0.000 2.110 34 E HA -0.247 4.105 4.350 0.002 0.000 0.193 34 E C 2.064 178.571 176.600 -0.155 0.000 0.988 34 E CA 1.172 57.500 56.400 -0.121 0.000 0.804 34 E CB 0.054 29.706 29.700 -0.080 0.000 0.745 34 E HN 0.155 nan 8.360 nan 0.000 0.458 35 R N -0.232 120.094 120.500 -0.289 0.000 2.073 35 R HA -0.120 4.221 4.340 0.002 0.000 0.234 35 R C 2.197 178.432 176.300 -0.110 0.000 1.134 35 R CA 2.198 58.133 56.100 -0.275 0.000 0.952 35 R CB -0.547 29.440 30.300 -0.522 0.000 0.850 35 R HN 0.098 nan 8.270 nan 0.000 0.433 36 T N 0.866 115.375 114.554 -0.076 0.000 2.720 36 T HA -0.154 4.197 4.350 0.002 0.000 0.268 36 T C 1.413 176.119 174.700 0.010 0.000 1.037 36 T CA 1.846 63.966 62.100 0.032 0.000 1.144 36 T CB -0.210 68.691 68.868 0.054 0.000 0.864 36 T HN 0.461 nan 8.240 nan 0.000 0.444 37 E N 0.548 120.735 120.200 -0.022 0.000 2.085 37 E HA -0.103 4.248 4.350 0.002 0.000 0.194 37 E C 2.165 178.764 176.600 -0.003 0.000 0.994 37 E CA 1.078 57.470 56.400 -0.014 0.000 0.801 37 E CB -0.342 29.344 29.700 -0.024 0.000 0.743 37 E HN 0.485 nan 8.360 nan 0.000 0.453 38 I N 1.270 121.832 120.570 -0.013 0.000 2.286 38 I HA -0.240 3.931 4.170 0.002 0.000 0.248 38 I C 2.344 178.479 176.117 0.031 0.000 1.115 38 I CA 0.888 62.189 61.300 0.001 0.000 1.392 38 I CB -0.141 37.844 38.000 -0.025 0.000 1.065 38 I HN 0.052 nan 8.210 nan 0.000 0.418 39 E N 0.743 120.967 120.200 0.040 0.000 2.028 39 E HA -0.141 4.210 4.350 0.002 0.000 0.190 39 E C 2.375 178.997 176.600 0.037 0.000 0.984 39 E CA 1.111 57.561 56.400 0.083 0.000 0.800 39 E CB -0.457 29.346 29.700 0.171 0.000 0.758 39 E HN 0.455 nan 8.360 nan 0.000 0.448 40 L N 1.064 122.303 121.223 0.026 0.000 2.043 40 L HA -0.225 4.117 4.340 0.002 0.000 0.212 40 L C 2.729 179.587 176.870 -0.020 0.000 1.075 40 L CA 1.388 56.224 54.840 -0.007 0.000 0.752 40 L CB -0.521 41.539 42.059 0.002 0.000 0.891 40 L HN 0.104 nan 8.230 nan 0.000 0.432 41 S N -0.945 114.761 115.700 0.010 0.000 2.348 41 S HA -0.270 4.201 4.470 0.002 0.000 0.221 41 S C 2.094 176.712 174.600 0.030 0.000 1.033 41 S CA 1.238 59.448 58.200 0.016 0.000 1.010 41 S CB -0.451 62.768 63.200 0.031 0.000 0.891 41 S HN 0.473 nan 8.310 nan 0.000 0.442 42 Y N 2.395 122.641 120.300 -0.090 0.000 2.102 42 Y HA -0.219 4.333 4.550 0.004 0.000 0.280 42 Y C 2.434 178.243 175.900 -0.152 0.000 1.178 42 Y CA 1.596 59.633 58.100 -0.105 0.000 1.146 42 Y CB -1.181 37.206 38.460 -0.123 0.000 0.968 42 Y HN 0.315 nan 8.280 nan 0.000 0.504 43 A N 0.687 123.333 122.820 -0.290 0.000 1.883 43 A HA -0.197 4.125 4.320 0.002 0.000 0.217 43 A C 2.210 179.639 177.584 -0.257 0.000 1.186 43 A CA 2.044 53.835 52.037 -0.410 0.000 0.624 43 A CB -0.523 18.266 19.000 -0.352 0.000 0.822 43 A HN 0.424 nan 8.150 nan 0.000 0.444 44 K N 0.109 120.417 120.400 -0.153 0.000 2.097 44 K HA -0.179 4.143 4.320 0.002 0.000 0.206 44 K C 2.038 178.579 176.600 -0.098 0.000 1.049 44 K CA 1.680 57.908 56.287 -0.099 0.000 0.933 44 K CB -0.627 31.838 32.500 -0.058 0.000 0.717 44 K HN 0.726 nan 8.250 nan 0.000 0.442 45 Q N 0.522 120.254 119.800 -0.113 0.000 2.084 45 Q HA -0.033 4.308 4.340 0.002 0.000 0.202 45 Q C 2.358 178.289 176.000 -0.114 0.000 0.978 45 Q CA 1.050 56.800 55.803 -0.088 0.000 0.844 45 Q CB -0.167 28.535 28.738 -0.059 0.000 0.898 45 Q HN 0.247 nan 8.270 nan 0.000 0.426 46 L N 0.137 121.224 121.223 -0.226 0.000 2.056 46 L HA -0.176 4.165 4.340 0.002 0.000 0.207 46 L C 2.693 179.514 176.870 -0.082 0.000 1.078 46 L CA 1.159 55.893 54.840 -0.177 0.000 0.749 46 L CB -0.474 41.418 42.059 -0.278 0.000 0.901 46 L HN 0.208 nan 8.230 nan 0.000 0.433 47 R N 0.861 121.301 120.500 -0.100 0.000 2.083 47 R HA -0.190 4.151 4.340 0.002 0.000 0.237 47 R C 1.922 178.210 176.300 -0.021 0.000 1.137 47 R CA 2.164 58.233 56.100 -0.052 0.000 0.951 47 R CB -0.330 29.931 30.300 -0.063 0.000 0.851 47 R HN 0.488 nan 8.270 nan 0.000 0.434 48 N N 0.507 119.191 118.700 -0.026 0.000 2.223 48 N HA -0.160 4.582 4.740 0.002 0.000 0.185 48 N C 1.941 177.469 175.510 0.028 0.000 1.016 48 N CA 0.864 53.911 53.050 -0.006 0.000 0.863 48 N CB -0.050 38.430 38.487 -0.012 0.000 0.983 48 N HN 0.238 nan 8.380 nan 0.000 0.429 49 L N 1.177 122.429 121.223 0.049 0.000 1.994 49 L HA -0.205 4.137 4.340 0.002 0.000 0.208 49 L C 2.600 179.582 176.870 0.186 0.000 1.071 49 L CA 1.530 56.452 54.840 0.136 0.000 0.745 49 L CB -0.540 41.584 42.059 0.107 0.000 0.892 49 L HN 0.268 nan 8.230 nan 0.000 0.431 50 S N -0.597 115.171 115.700 0.113 0.000 2.402 50 S HA -0.247 4.224 4.470 0.002 0.000 0.233 50 S C 1.891 176.546 174.600 0.091 0.000 1.030 50 S CA 1.388 59.655 58.200 0.113 0.000 1.003 50 S CB -0.272 62.969 63.200 0.069 0.000 0.813 50 S HN 0.327 nan 8.310 nan 0.000 0.477 51 K N 1.698 122.129 120.400 0.052 0.000 2.062 51 K HA 0.158 4.480 4.320 0.002 0.000 0.205 51 K C 2.161 178.757 176.600 -0.008 0.000 1.051 51 K CA 1.294 57.590 56.287 0.015 0.000 0.941 51 K CB -0.417 32.081 32.500 -0.004 0.000 0.719 51 K HN 0.558 nan 8.250 nan 0.000 0.440 52 K N -0.425 119.968 120.400 -0.012 0.000 2.113 52 K HA -0.181 4.141 4.320 0.002 0.000 0.208 52 K C 1.028 177.460 176.600 -0.280 0.000 1.047 52 K CA 1.600 57.801 56.287 -0.144 0.000 0.928 52 K CB -0.095 32.301 32.500 -0.174 0.000 0.716 52 K HN 0.180 nan 8.250 nan 0.000 0.446 53 Y N 0.551 120.827 120.300 -0.039 0.000 2.457 53 Y HA 0.166 4.717 4.550 0.002 0.000 0.263 53 Y C 0.652 176.444 175.900 -0.179 0.000 1.164 53 Y CA -0.376 57.669 58.100 -0.092 0.000 1.274 53 Y CB 0.269 38.697 38.460 -0.054 0.000 1.097 53 Y HN 0.126 nan 8.280 nan 0.000 0.523 54 Q N 1.239 121.025 119.800 -0.023 0.000 2.454 54 Q HA 0.162 4.503 4.340 0.002 0.000 0.247 54 Q C -2.356 173.595 176.000 -0.082 0.000 1.028 54 Q CA -1.717 54.049 55.803 -0.063 0.000 0.910 54 Q CB 0.342 29.062 28.738 -0.030 0.000 1.276 54 Q HN -0.000 nan 8.270 nan 0.000 0.489 55 P HA -0.024 nan 4.420 nan 0.000 0.264 55 P C -1.110 176.169 177.300 -0.035 0.000 1.193 55 P CA 0.049 63.118 63.100 -0.051 0.000 0.763 55 P CB 0.432 32.119 31.700 -0.021 0.000 0.810 65 Y N 2.842 123.139 120.300 -0.004 0.000 2.403 65 Y HA 0.059 4.610 4.550 0.002 0.000 0.291 65 Y C 1.911 177.771 175.900 -0.067 0.000 1.143 65 Y CA 1.442 59.536 58.100 -0.010 0.000 1.257 65 Y CB -0.958 37.488 38.460 -0.023 0.000 0.984 65 Y HN 0.091 nan 8.280 nan 0.000 0.550 66 K N 0.136 120.423 120.400 -0.189 0.000 2.209 66 K HA -0.150 4.172 4.320 0.002 0.000 0.204 66 K C -0.352 176.085 176.600 -0.273 0.000 1.048 66 K CA 0.842 56.995 56.287 -0.223 0.000 0.940 66 K CB -0.775 31.400 32.500 -0.542 0.000 0.729 66 K HN 0.365 nan 8.250 nan 0.000 0.451 67 Y N 2.659 122.984 120.300 0.041 0.000 2.377 67 Y HA -0.026 4.526 4.550 0.002 0.000 0.330 67 Y C 2.045 177.987 175.900 0.071 0.000 1.108 67 Y CA -0.241 57.888 58.100 0.049 0.000 1.308 67 Y CB 1.250 39.733 38.460 0.038 0.000 1.216 67 Y HN 0.122 nan 8.280 nan 0.000 0.518 68 T N -2.546 112.139 114.554 0.220 0.000 2.849 68 T HA -0.226 4.126 4.350 0.002 0.000 0.270 68 T C 1.714 176.500 174.700 0.144 0.000 1.066 68 T CA 1.689 63.876 62.100 0.145 0.000 1.130 68 T CB -0.469 68.464 68.868 0.109 0.000 0.864 68 T HN 0.652 nan 8.240 nan 0.000 0.481 69 S N 1.112 116.911 115.700 0.165 0.000 2.368 69 S HA -0.121 4.351 4.470 0.002 0.000 0.225 69 S C 2.416 177.130 174.600 0.190 0.000 1.030 69 S CA 1.189 59.470 58.200 0.135 0.000 0.999 69 S CB -1.079 62.186 63.200 0.108 0.000 0.844 69 S HN 0.733 nan 8.310 nan 0.000 0.459 70 C N 1.949 121.388 119.300 0.232 0.000 2.486 70 C HA 0.110 4.571 4.460 0.002 0.000 0.279 70 C C 2.659 177.783 174.990 0.224 0.000 1.302 70 C CA 0.093 59.264 59.018 0.255 0.000 1.720 70 C CB -0.917 26.956 27.740 0.222 0.000 2.030 70 C HN 0.581 nan 8.230 nan 0.000 0.490 71 K N 1.774 122.281 120.400 0.178 0.000 2.074 71 K HA -0.170 4.151 4.320 0.002 0.000 0.209 71 K C 2.240 178.924 176.600 0.139 0.000 1.048 71 K CA 1.785 58.155 56.287 0.138 0.000 0.926 71 K CB -0.395 32.170 32.500 0.109 0.000 0.713 71 K HN 0.494 nan 8.250 nan 0.000 0.444 72 A N 1.128 124.031 122.820 0.139 0.000 1.933 72 A HA -0.174 4.147 4.320 0.002 0.000 0.218 72 A C 1.971 179.657 177.584 0.170 0.000 1.175 72 A CA 1.110 53.215 52.037 0.113 0.000 0.628 72 A CB -0.576 18.465 19.000 0.068 0.000 0.814 72 A HN 0.264 nan 8.150 nan 0.000 0.444 73 F N 0.204 120.177 119.950 0.038 0.000 2.113 73 F HA -0.102 4.427 4.527 0.002 0.000 0.297 73 F C 1.900 177.723 175.800 0.037 0.000 1.103 73 F CA 0.925 58.945 58.000 0.033 0.000 1.248 73 F CB -0.588 38.440 39.000 0.046 0.000 0.999 73 F HN 0.153 nan 8.300 nan 0.000 0.475 74 I N -0.198 120.524 120.570 0.253 0.000 2.335 74 I HA -0.268 3.904 4.170 0.002 0.000 0.251 74 I C 2.525 178.712 176.117 0.116 0.000 1.129 74 I CA 1.339 62.709 61.300 0.117 0.000 1.402 74 I CB -1.005 37.035 38.000 0.068 0.000 1.069 74 I HN -0.006 nan 8.210 nan 0.000 0.424 75 S N 0.105 115.878 115.700 0.121 0.000 2.387 75 S HA -0.135 4.336 4.470 0.002 0.000 0.226 75 S C 1.931 176.585 174.600 0.091 0.000 1.026 75 S CA 0.895 59.147 58.200 0.086 0.000 0.972 75 S CB -0.398 62.843 63.200 0.068 0.000 0.814 75 S HN 0.487 nan 8.310 nan 0.000 0.477 76 N N 1.584 120.357 118.700 0.122 0.000 2.043 76 N HA -0.081 4.661 4.740 0.002 0.000 0.193 76 N C 1.607 177.185 175.510 0.114 0.000 1.037 76 N CA 1.139 54.249 53.050 0.101 0.000 0.851 76 N CB -0.450 38.100 38.487 0.104 0.000 1.027 76 N HN 0.159 nan 8.380 nan 0.000 0.422 77 L N 1.950 123.271 121.223 0.162 0.000 1.989 77 L HA -0.149 4.192 4.340 0.002 0.000 0.211 77 L C 2.052 178.973 176.870 0.085 0.000 1.071 77 L CA 1.487 56.402 54.840 0.126 0.000 0.749 77 L CB -1.532 40.594 42.059 0.111 0.000 0.890 77 L HN 0.227 nan 8.230 nan 0.000 0.431 78 N N -0.665 118.079 118.700 0.073 0.000 2.069 78 N HA -0.122 4.620 4.740 0.002 0.000 0.191 78 N C 0.987 176.534 175.510 0.062 0.000 1.031 78 N CA 0.668 53.751 53.050 0.055 0.000 0.852 78 N CB -0.251 38.263 38.487 0.045 0.000 1.018 78 N HN 0.348 nan 8.380 nan 0.000 0.423 82 D N -0.038 120.403 120.400 0.069 0.000 2.117 82 D HA -0.121 4.521 4.640 0.002 0.000 0.198 82 D C 1.368 177.727 176.300 0.098 0.000 0.982 82 D CA 1.171 55.212 54.000 0.068 0.000 0.828 82 D CB -0.288 40.554 40.800 0.071 0.000 0.967 82 D HN 0.425 nan 8.370 nan 0.000 0.464 83 Y N 2.038 122.353 120.300 0.024 0.000 2.128 83 Y HA -0.217 4.334 4.550 0.002 0.000 0.284 83 Y C 2.257 178.192 175.900 0.059 0.000 1.154 83 Y CA 1.668 59.796 58.100 0.046 0.000 1.149 83 Y CB -0.605 37.884 38.460 0.048 0.000 0.976 83 Y HN -0.059 nan 8.280 nan 0.000 0.505 84 A N 0.336 123.072 122.820 -0.140 0.000 1.865 84 A HA -0.146 4.176 4.320 0.002 0.000 0.217 84 A C 2.549 180.014 177.584 -0.198 0.000 1.191 84 A CA 2.065 53.934 52.037 -0.281 0.000 0.623 84 A CB -1.763 17.140 19.000 -0.162 0.000 0.826 84 A HN 0.620 nan 8.150 nan 0.000 0.444 85 G N -1.134 107.609 108.800 -0.095 0.000 2.418 85 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 85 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 85 G C 1.622 176.492 174.900 -0.050 0.000 1.158 85 G CA 1.381 46.445 45.100 -0.060 0.000 0.771 85 G HN 0.560 nan 8.290 nan 0.000 0.545 86 Q N 0.120 119.894 119.800 -0.044 0.000 2.050 86 Q HA -0.138 4.204 4.340 0.002 0.000 0.202 86 Q C 2.114 178.090 176.000 -0.039 0.000 0.980 86 Q CA 2.251 58.039 55.803 -0.025 0.000 0.840 86 Q CB -0.747 28.001 28.738 0.017 0.000 0.898 86 Q HN 0.765 nan 8.270 nan 0.000 0.424 87 H N -0.540 118.374 119.070 -0.261 0.000 2.321 87 H HA -0.113 4.444 4.556 0.002 0.000 0.300 87 H C 2.018 177.253 175.328 -0.155 0.000 1.087 87 H CA 1.584 57.471 56.048 -0.269 0.000 1.319 87 H CB 0.071 29.507 29.762 -0.543 0.000 1.379 87 H HN 0.495 nan 8.280 nan 0.000 0.501 88 E N -0.026 120.199 120.200 0.040 0.000 2.085 88 E HA -0.171 4.181 4.350 0.002 0.000 0.194 88 E C 2.301 178.909 176.600 0.014 0.000 0.994 88 E CA 1.411 57.817 56.400 0.009 0.000 0.801 88 E CB -0.009 29.660 29.700 -0.052 0.000 0.743 88 E HN 0.348 nan 8.360 nan 0.000 0.453 89 V N 1.354 121.266 119.914 -0.004 0.000 2.287 89 V HA -0.291 3.830 4.120 0.002 0.000 0.248 89 V C 2.407 178.492 176.094 -0.014 0.000 1.053 89 V CA 1.944 64.238 62.300 -0.011 0.000 1.027 89 V CB -0.407 31.407 31.823 -0.016 0.000 0.646 89 V HN 0.370 nan 8.190 nan 0.000 0.447 90 I N -0.378 120.178 120.570 -0.022 0.000 2.335 90 I HA -0.241 3.931 4.170 0.002 0.000 0.251 90 I C 2.468 178.559 176.117 -0.044 0.000 1.129 90 I CA 1.596 62.866 61.300 -0.050 0.000 1.402 90 I CB -0.365 37.578 38.000 -0.095 0.000 1.069 90 I HN 0.252 nan 8.210 nan 0.000 0.424 91 S N 0.400 116.101 115.700 0.002 0.000 2.377 91 S HA -0.141 4.331 4.470 0.002 0.000 0.223 91 S C 1.812 176.416 174.600 0.008 0.000 1.030 91 S CA 1.265 59.474 58.200 0.015 0.000 0.970 91 S CB -0.189 63.057 63.200 0.076 0.000 0.830 91 S HN 0.602 nan 8.310 nan 0.000 0.473 92 E N 1.060 121.263 120.200 0.005 0.000 2.274 92 E HA 0.003 4.355 4.350 0.002 0.000 0.194 92 E C 0.425 177.023 176.600 -0.003 0.000 0.996 92 E CA 0.511 56.912 56.400 0.002 0.000 0.840 92 E CB -0.098 29.601 29.700 -0.002 0.000 0.772 92 E HN 0.316 nan 8.360 nan 0.000 0.491 96 S N 0.223 115.947 115.700 0.039 0.000 2.399 96 S HA -0.229 4.242 4.470 0.002 0.000 0.231 96 S C 1.878 176.500 174.600 0.038 0.000 1.022 96 S CA 1.977 60.201 58.200 0.041 0.000 0.983 96 S CB -0.241 62.971 63.200 0.021 0.000 0.803 96 S HN 0.506 nan 8.310 nan 0.000 0.480 97 Q N 1.584 121.401 119.800 0.029 0.000 2.083 97 Q HA 0.137 4.479 4.340 0.002 0.000 0.198 97 Q C 1.889 177.917 176.000 0.047 0.000 0.969 97 Q CA 1.631 57.451 55.803 0.028 0.000 0.838 97 Q CB -0.744 28.003 28.738 0.014 0.000 0.900 97 Q HN 0.725 nan 8.270 nan 0.000 0.436 98 I N -0.133 120.478 120.570 0.067 0.000 2.208 98 I HA -0.295 3.876 4.170 0.002 0.000 0.245 98 I C 2.040 178.215 176.117 0.096 0.000 1.097 98 I CA 1.142 62.502 61.300 0.100 0.000 1.363 98 I CB -0.320 37.789 38.000 0.181 0.000 1.051 98 I HN 0.218 nan 8.210 nan 0.000 0.413 99 I N -0.077 120.545 120.570 0.086 0.000 2.226 99 I HA -0.249 3.923 4.170 0.002 0.000 0.245 99 I C 2.470 178.615 176.117 0.046 0.000 1.100 99 I CA 1.127 62.456 61.300 0.049 0.000 1.374 99 I CB -0.331 37.684 38.000 0.026 0.000 1.057 99 I HN 0.028 nan 8.210 nan 0.000 0.413 100 V N 0.716 120.657 119.914 0.044 0.000 2.261 100 V HA -0.303 3.819 4.120 0.002 0.000 0.246 100 V C 2.068 178.195 176.094 0.055 0.000 1.047 100 V CA 2.071 64.395 62.300 0.040 0.000 1.015 100 V CB -0.767 31.075 31.823 0.032 0.000 0.642 100 V HN 0.407 nan 8.190 nan 0.000 0.446 101 D N -0.080 120.356 120.400 0.061 0.000 2.144 101 D HA -0.139 4.502 4.640 0.002 0.000 0.199 101 D C 1.994 178.363 176.300 0.115 0.000 0.984 101 D CA 1.025 55.071 54.000 0.077 0.000 0.834 101 D CB -0.170 40.667 40.800 0.062 0.000 0.955 101 D HN 0.276 nan 8.370 nan 0.000 0.465 102 L N 0.920 122.209 121.223 0.109 0.000 2.109 102 L HA 0.013 4.355 4.340 0.002 0.000 0.207 102 L C 2.265 179.227 176.870 0.154 0.000 1.086 102 L CA 1.128 56.057 54.840 0.148 0.000 0.760 102 L CB -0.926 41.208 42.059 0.126 0.000 0.910 102 L HN -0.072 nan 8.230 nan 0.000 0.437 103 A N -0.669 122.207 122.820 0.092 0.000 1.873 103 A HA -0.243 4.078 4.320 0.002 0.000 0.215 103 A C 2.437 180.056 177.584 0.057 0.000 1.186 103 A CA 1.688 53.761 52.037 0.060 0.000 0.616 103 A CB -0.516 18.504 19.000 0.034 0.000 0.823 103 A HN 0.373 nan 8.150 nan 0.000 0.442 104 R N -1.239 119.302 120.500 0.068 0.000 2.080 104 R HA -0.211 4.131 4.340 0.002 0.000 0.236 104 R C 1.973 178.306 176.300 0.055 0.000 1.137 104 R CA 2.276 58.409 56.100 0.055 0.000 0.943 104 R CB -1.117 29.222 30.300 0.066 0.000 0.846 104 R HN 0.591 nan 8.270 nan 0.000 0.431 105 Y N 0.146 120.454 120.300 0.013 0.000 2.081 105 Y HA -0.234 4.318 4.550 0.002 0.000 0.280 105 Y C 2.038 177.943 175.900 0.008 0.000 1.163 105 Y CA 2.113 60.220 58.100 0.012 0.000 1.135 105 Y CB -0.645 37.825 38.460 0.016 0.000 0.970 105 Y HN -0.059 nan 8.280 nan 0.000 0.498 106 V N 0.483 120.352 119.914 -0.075 0.000 2.453 106 V HA -0.343 3.778 4.120 0.002 0.000 0.252 106 V C 2.334 178.324 176.094 -0.174 0.000 1.068 106 V CA 2.223 64.439 62.300 -0.141 0.000 1.070 106 V CB -0.753 31.069 31.823 -0.001 0.000 0.664 106 V HN 0.411 nan 8.190 nan 0.000 0.461 107 Q N 0.485 120.212 119.800 -0.122 0.000 2.079 107 Q HA -0.186 4.155 4.340 0.002 0.000 0.200 107 Q C 2.263 178.187 176.000 -0.125 0.000 0.974 107 Q CA 2.020 57.767 55.803 -0.094 0.000 0.840 107 Q CB -0.220 28.488 28.738 -0.050 0.000 0.898 107 Q HN 0.856 nan 8.270 nan 0.000 0.430 108 E N -0.245 119.847 120.200 -0.179 0.000 2.152 108 E HA -0.153 4.198 4.350 0.002 0.000 0.192 108 E C 2.047 178.520 176.600 -0.211 0.000 0.983 108 E CA 0.626 56.927 56.400 -0.165 0.000 0.818 108 E CB -0.562 29.054 29.700 -0.140 0.000 0.758 108 E HN 0.363 nan 8.360 nan 0.000 0.467 109 L N 1.307 122.305 121.223 -0.375 0.000 1.989 109 L HA -0.213 4.128 4.340 0.002 0.000 0.211 109 L C 2.433 179.220 176.870 -0.138 0.000 1.071 109 L CA 1.776 56.426 54.840 -0.317 0.000 0.749 109 L CB -0.190 41.609 42.059 -0.433 0.000 0.890 109 L HN 0.091 nan 8.230 nan 0.000 0.431 110 K N -0.751 119.575 120.400 -0.123 0.000 2.074 110 K HA -0.293 4.029 4.320 0.002 0.000 0.209 110 K C 2.044 178.627 176.600 -0.029 0.000 1.048 110 K CA 1.947 58.197 56.287 -0.061 0.000 0.926 110 K CB -0.124 32.340 32.500 -0.060 0.000 0.713 110 K HN 0.262 nan 8.250 nan 0.000 0.444 111 Q N 1.341 121.117 119.800 -0.041 0.000 2.016 111 Q HA -0.172 4.169 4.340 0.002 0.000 0.200 111 Q C 1.832 177.837 176.000 0.009 0.000 0.978 111 Q CA 1.765 57.559 55.803 -0.015 0.000 0.833 111 Q CB -0.167 28.556 28.738 -0.026 0.000 0.895 111 Q HN 0.268 nan 8.270 nan 0.000 0.427 112 E N -0.215 119.980 120.200 -0.009 0.000 2.147 112 E HA -0.298 4.054 4.350 0.002 0.000 0.199 112 E C 2.068 178.702 176.600 0.057 0.000 1.005 112 E CA 1.312 57.720 56.400 0.012 0.000 0.810 112 E CB -0.109 29.583 29.700 -0.014 0.000 0.736 112 E HN 0.318 nan 8.360 nan 0.000 0.460 113 R N 0.264 120.809 120.500 0.075 0.000 2.062 113 R HA -0.120 4.221 4.340 0.002 0.000 0.231 113 R C 2.239 178.700 176.300 0.269 0.000 1.136 113 R CA 1.301 57.513 56.100 0.187 0.000 0.948 113 R CB 0.031 30.418 30.300 0.145 0.000 0.845 113 R HN -0.060 nan 8.270 nan 0.000 0.430 114 K N 0.520 121.013 120.400 0.154 0.000 2.074 114 K HA -0.147 4.174 4.320 0.002 0.000 0.209 114 K C 2.120 178.836 176.600 0.193 0.000 1.048 114 K CA 1.611 57.989 56.287 0.152 0.000 0.926 114 K CB -0.613 31.923 32.500 0.060 0.000 0.713 114 K HN 0.175 nan 8.250 nan 0.000 0.444 115 S N 1.489 117.274 115.700 0.141 0.000 2.344 115 S HA -0.146 4.325 4.470 0.002 0.000 0.217 115 S C 1.766 176.474 174.600 0.181 0.000 1.033 115 S CA 1.302 59.591 58.200 0.148 0.000 1.017 115 S CB -0.176 63.078 63.200 0.089 0.000 0.941 115 S HN 0.258 nan 8.310 nan 0.000 0.430 116 N N 0.585 119.348 118.700 0.105 0.000 2.091 116 N HA -0.106 4.635 4.740 0.002 0.000 0.193 116 N C 1.439 176.917 175.510 -0.053 0.000 1.021 116 N CA 1.530 54.575 53.050 -0.009 0.000 0.862 116 N CB -0.664 37.740 38.487 -0.139 0.000 1.018 116 N HN 0.506 nan 8.380 nan 0.000 0.429 117 F N -0.208 119.815 119.950 0.121 0.000 2.456 117 F HA -0.031 4.498 4.527 0.002 0.000 0.298 117 F C 2.380 178.376 175.800 0.327 0.000 1.104 117 F CA 0.462 58.562 58.000 0.167 0.000 1.435 117 F CB -0.280 38.758 39.000 0.063 0.000 1.078 117 F HN 0.149 nan 8.300 nan 0.000 0.546 118 H N 0.645 119.892 119.070 0.296 0.000 2.326 118 H HA -0.127 4.431 4.556 0.002 0.000 0.301 118 H C 1.542 176.987 175.328 0.195 0.000 1.081 118 H CA 2.153 58.336 56.048 0.225 0.000 1.334 118 H CB -0.477 29.373 29.762 0.148 0.000 1.385 118 H HN 0.112 nan 8.280 nan 0.000 0.504 119 D N -0.756 119.715 120.400 0.118 0.000 2.158 119 D HA -0.122 4.519 4.640 0.002 0.000 0.197 119 D C 2.327 178.687 176.300 0.100 0.000 0.995 119 D CA 1.443 55.463 54.000 0.034 0.000 0.846 119 D CB -0.669 40.171 40.800 0.067 0.000 0.941 119 D HN 0.580 nan 8.370 nan 0.000 0.456 120 G N 0.192 109.141 108.800 0.248 0.000 2.414 120 G HA2 -0.292 3.669 3.960 0.002 0.000 0.215 120 G HA3 -0.292 3.669 3.960 0.002 0.000 0.215 120 G C 1.765 176.884 174.900 0.364 0.000 1.188 120 G CA 0.437 45.811 45.100 0.458 0.000 0.783 120 G HN 0.066 nan 8.290 nan 0.000 0.537 121 R N 0.636 121.339 120.500 0.338 0.000 2.103 121 R HA 0.005 4.346 4.340 0.002 0.000 0.242 121 R C 2.577 178.880 176.300 0.005 0.000 1.142 121 R CA 1.542 57.706 56.100 0.106 0.000 0.960 121 R CB -0.329 30.084 30.300 0.188 0.000 0.858 121 R HN 0.320 nan 8.270 nan 0.000 0.439 122 K N -0.936 119.419 120.400 -0.075 0.000 2.097 122 K HA -0.046 4.276 4.320 0.002 0.000 0.206 122 K C 1.881 178.466 176.600 -0.025 0.000 1.049 122 K CA 1.322 57.541 56.287 -0.113 0.000 0.933 122 K CB -0.106 32.249 32.500 -0.242 0.000 0.717 122 K HN 0.222 nan 8.250 nan 0.000 0.442 123 A N 1.205 124.045 122.820 0.034 0.000 2.066 123 A HA -0.159 4.162 4.320 0.002 0.000 0.218 123 A C 1.862 179.494 177.584 0.081 0.000 1.157 123 A CA 1.036 53.132 52.037 0.098 0.000 0.670 123 A CB -0.183 18.937 19.000 0.200 0.000 0.804 123 A HN 0.317 nan 8.150 nan 0.000 0.453 124 Q N -0.830 118.995 119.800 0.042 0.000 2.089 124 Q HA -0.118 4.223 4.340 0.002 0.000 0.195 124 Q C 2.177 178.093 176.000 -0.140 0.000 0.963 124 Q CA 1.180 56.899 55.803 -0.140 0.000 0.834 124 Q CB -0.224 28.467 28.738 -0.079 0.000 0.906 124 Q HN 0.736 nan 8.270 nan 0.000 0.452 125 Q N 0.042 119.810 119.800 -0.054 0.000 2.077 125 Q HA -0.273 4.068 4.340 0.002 0.000 0.206 125 Q C 2.005 178.006 176.000 0.001 0.000 0.989 125 Q CA 1.908 57.699 55.803 -0.021 0.000 0.853 125 Q CB -0.247 28.493 28.738 0.003 0.000 0.907 125 Q HN 0.434 nan 8.270 nan 0.000 0.418 126 H N 0.435 119.455 119.070 -0.084 0.000 2.270 126 H HA -0.108 4.449 4.556 0.002 0.000 0.299 126 H C 1.851 177.145 175.328 -0.057 0.000 1.077 126 H CA 1.557 57.566 56.048 -0.065 0.000 1.294 126 H CB -0.287 29.424 29.762 -0.086 0.000 1.371 126 H HN 0.165 nan 8.280 nan 0.000 0.491 127 I N 0.943 121.301 120.570 -0.353 0.000 2.264 127 I HA -0.201 3.971 4.170 0.002 0.000 0.248 127 I C 1.931 177.990 176.117 -0.097 0.000 1.111 127 I CA 1.718 62.792 61.300 -0.377 0.000 1.382 127 I CB -0.763 36.807 38.000 -0.717 0.000 1.060 127 I HN 0.413 nan 8.210 nan 0.000 0.418 128 E N 0.209 120.347 120.200 -0.103 0.000 2.268 128 E HA -0.146 4.205 4.350 0.002 0.000 0.195 128 E C 1.911 178.569 176.600 0.096 0.000 0.995 128 E CA 1.458 57.877 56.400 0.033 0.000 0.836 128 E CB -0.150 29.542 29.700 -0.014 0.000 0.763 128 E HN 0.376 nan 8.360 nan 0.000 0.491 129 T N -0.968 113.594 114.554 0.012 0.000 2.978 129 T HA -0.058 4.293 4.350 0.002 0.000 0.262 129 T C 1.793 176.507 174.700 0.024 0.000 1.063 129 T CA 1.013 63.124 62.100 0.019 0.000 1.140 129 T CB -0.313 68.562 68.868 0.013 0.000 0.886 129 T HN 0.296 nan 8.240 nan 0.000 0.470 130 C N 0.635 119.952 119.300 0.029 0.000 2.446 130 C HA 0.048 4.509 4.460 0.002 0.000 0.279 130 C C 2.370 177.455 174.990 0.159 0.000 1.366 130 C CA -0.682 58.420 59.018 0.139 0.000 1.763 130 C CB -1.200 26.676 27.740 0.225 0.000 1.929 130 C HN 0.738 nan 8.230 nan 0.000 0.509 131 W N 2.304 123.566 121.300 -0.065 0.000 2.379 131 W HA -0.117 4.544 4.660 0.003 0.000 0.307 131 W C 2.014 178.390 176.519 -0.239 0.000 1.200 131 W CA 1.239 58.343 57.345 -0.402 0.000 1.297 131 W CB -0.430 28.880 29.460 -0.250 0.000 1.140 131 W HN 0.317 nan 8.180 nan 0.000 0.507 132 K N 0.464 120.765 120.400 -0.164 0.000 2.074 132 K HA -0.271 4.050 4.320 0.002 0.000 0.209 132 K C 2.170 178.613 176.600 -0.261 0.000 1.048 132 K CA 2.255 58.407 56.287 -0.224 0.000 0.926 132 K CB -0.559 31.913 32.500 -0.047 0.000 0.713 132 K HN 0.312 nan 8.250 nan 0.000 0.444 133 Q N 0.530 120.231 119.800 -0.165 0.000 2.020 133 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 133 Q C 2.272 178.162 176.000 -0.183 0.000 0.982 133 Q CA 1.384 57.114 55.803 -0.121 0.000 0.838 133 Q CB -0.246 28.469 28.738 -0.039 0.000 0.899 133 Q HN 0.205 nan 8.270 nan 0.000 0.423 134 L N 1.080 122.143 121.223 -0.267 0.000 2.083 134 L HA -0.207 4.135 4.340 0.002 0.000 0.209 134 L C 2.151 178.779 176.870 -0.404 0.000 1.083 134 L CA 1.889 56.556 54.840 -0.289 0.000 0.752 134 L CB -0.332 41.472 42.059 -0.425 0.000 0.899 134 L HN 0.118 nan 8.230 nan 0.000 0.433 135 E N -0.841 118.939 120.200 -0.701 0.000 2.047 135 E HA -0.196 4.155 4.350 0.002 0.000 0.191 135 E C 2.401 178.788 176.600 -0.355 0.000 0.987 135 E CA 1.495 57.493 56.400 -0.670 0.000 0.799 135 E CB -0.443 28.724 29.700 -0.887 0.000 0.752 135 E HN 0.510 nan 8.360 nan 0.000 0.449 136 S N -0.880 114.655 115.700 -0.275 0.000 2.382 136 S HA -0.153 4.318 4.470 0.002 0.000 0.228 136 S C 2.094 176.621 174.600 -0.122 0.000 1.027 136 S CA 1.640 59.741 58.200 -0.165 0.000 0.991 136 S CB -0.618 62.508 63.200 -0.123 0.000 0.823 136 S HN 0.344 nan 8.310 nan 0.000 0.469 137 S N 0.591 116.230 115.700 -0.102 0.000 2.402 137 S HA -0.058 4.413 4.470 0.002 0.000 0.229 137 S C 1.931 176.490 174.600 -0.069 0.000 1.021 137 S CA 1.578 59.761 58.200 -0.028 0.000 0.974 137 S CB -0.417 62.812 63.200 0.049 0.000 0.800 137 S HN 0.644 nan 8.310 nan 0.000 0.484 138 K N 0.000 120.282 120.400 -0.198 0.000 2.103 138 K HA 0.015 4.336 4.320 0.002 0.000 0.204 138 K C 2.243 178.670 176.600 -0.287 0.000 1.052 138 K CA 0.583 56.575 56.287 -0.492 0.000 0.945 138 K CB -0.079 32.116 32.500 -0.508 0.000 0.722 138 K HN 0.128 nan 8.250 nan 0.000 0.443 139 R N 0.968 121.350 120.500 -0.198 0.000 2.092 139 R HA -0.091 4.250 4.340 0.002 0.000 0.231 139 R C 2.284 178.521 176.300 -0.105 0.000 1.119 139 R CA 1.157 57.168 56.100 -0.147 0.000 0.970 139 R CB -0.660 29.566 30.300 -0.124 0.000 0.864 139 R HN 0.189 nan 8.270 nan 0.000 0.440 140 R N 0.658 121.117 120.500 -0.069 0.000 2.080 140 R HA -0.133 4.209 4.340 0.002 0.000 0.236 140 R C 2.037 178.352 176.300 0.026 0.000 1.137 140 R CA 1.479 57.568 56.100 -0.020 0.000 0.943 140 R CB -1.206 29.096 30.300 0.004 0.000 0.846 140 R HN 0.160 nan 8.270 nan 0.000 0.431 141 F N 1.915 121.775 119.950 -0.151 0.000 2.120 141 F HA -0.166 4.362 4.527 0.002 0.000 0.300 141 F C 2.015 177.731 175.800 -0.140 0.000 1.095 141 F CA 1.914 59.830 58.000 -0.141 0.000 1.249 141 F CB -0.580 38.290 39.000 -0.217 0.000 0.995 141 F HN 0.188 nan 8.300 nan 0.000 0.480 142 E N 0.713 120.750 120.200 -0.271 0.000 2.012 142 E HA -0.294 4.057 4.350 0.002 0.000 0.197 142 E C 2.465 178.919 176.600 -0.243 0.000 1.007 142 E CA 2.007 58.208 56.400 -0.331 0.000 0.816 142 E CB -0.384 29.183 29.700 -0.221 0.000 0.762 142 E HN 0.563 nan 8.360 nan 0.000 0.451 143 R N 0.725 121.135 120.500 -0.149 0.000 2.091 143 R HA -0.149 4.193 4.340 0.002 0.000 0.238 143 R C 1.720 177.962 176.300 -0.098 0.000 1.136 143 R CA 1.972 58.008 56.100 -0.107 0.000 0.959 143 R CB -0.427 29.829 30.300 -0.073 0.000 0.856 143 R HN -0.004 nan 8.270 nan 0.000 0.437 144 D N 0.565 120.917 120.400 -0.081 0.000 2.182 144 D HA -0.115 4.527 4.640 0.002 0.000 0.201 144 D C 1.790 178.034 176.300 -0.093 0.000 0.986 144 D CA 1.226 55.198 54.000 -0.048 0.000 0.847 144 D CB -0.284 40.528 40.800 0.021 0.000 0.942 144 D HN 0.343 nan 8.370 nan 0.000 0.467 145 C N 0.459 119.639 119.300 -0.200 0.000 2.457 145 C HA 0.006 4.467 4.460 0.002 0.000 0.278 145 C C 2.385 177.285 174.990 -0.151 0.000 1.309 145 C CA 0.126 59.003 59.018 -0.235 0.000 1.735 145 C CB -0.387 27.092 27.740 -0.435 0.000 1.992 145 C HN 0.355 nan 8.230 nan 0.000 0.493 146 K N 0.684 121.002 120.400 -0.137 0.000 2.211 146 K HA -0.160 4.161 4.320 0.002 0.000 0.203 146 K C 1.865 178.432 176.600 -0.056 0.000 1.050 146 K CA 1.212 57.445 56.287 -0.090 0.000 0.945 146 K CB -0.108 32.340 32.500 -0.085 0.000 0.732 146 K HN 0.418 nan 8.250 nan 0.000 0.451 147 E N 0.957 121.126 120.200 -0.053 0.000 2.046 147 E HA -0.093 4.258 4.350 0.002 0.000 0.190 147 E C 1.839 178.435 176.600 -0.007 0.000 0.982 147 E CA 1.294 57.678 56.400 -0.026 0.000 0.800 147 E CB -0.105 29.581 29.700 -0.023 0.000 0.756 147 E HN 0.269 nan 8.360 nan 0.000 0.449 148 A N 1.003 123.814 122.820 -0.015 0.000 1.877 148 A HA -0.220 4.101 4.320 0.002 0.000 0.216 148 A C 1.841 179.440 177.584 0.026 0.000 1.186 148 A CA 2.006 54.049 52.037 0.011 0.000 0.620 148 A CB -0.792 18.194 19.000 -0.023 0.000 0.822 148 A HN 0.249 nan 8.150 nan 0.000 0.443 149 D N -0.762 119.636 120.400 -0.003 0.000 2.104 149 D HA -0.169 4.473 4.640 0.002 0.000 0.194 149 D C 2.071 178.396 176.300 0.042 0.000 0.994 149 D CA 1.437 55.446 54.000 0.014 0.000 0.830 149 D CB -0.389 40.403 40.800 -0.015 0.000 0.959 149 D HN 0.501 nan 8.370 nan 0.000 0.452 150 R N 0.548 121.066 120.500 0.029 0.000 2.083 150 R HA -0.129 4.212 4.340 0.002 0.000 0.237 150 R C 2.177 178.534 176.300 0.096 0.000 1.137 150 R CA 1.605 57.732 56.100 0.045 0.000 0.951 150 R CB -0.191 30.116 30.300 0.012 0.000 0.851 150 R HN 0.134 nan 8.270 nan 0.000 0.434 151 A N 0.260 123.137 122.820 0.095 0.000 1.902 151 A HA -0.234 4.087 4.320 0.002 0.000 0.217 151 A C 2.051 179.765 177.584 0.216 0.000 1.181 151 A CA 1.560 53.689 52.037 0.153 0.000 0.623 151 A CB -0.589 18.476 19.000 0.108 0.000 0.818 151 A HN 0.406 nan 8.150 nan 0.000 0.443 152 Q N -0.095 119.808 119.800 0.170 0.000 2.030 152 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 152 Q C 2.140 178.266 176.000 0.209 0.000 0.986 152 Q CA 2.446 58.374 55.803 0.207 0.000 0.843 152 Q CB -0.523 28.307 28.738 0.153 0.000 0.904 152 Q HN 0.744 nan 8.270 nan 0.000 0.420 153 Q N -1.444 118.444 119.800 0.147 0.000 2.112 153 Q HA -0.224 4.117 4.340 0.002 0.000 0.206 153 Q C 1.830 177.906 176.000 0.126 0.000 0.987 153 Q CA 1.753 57.621 55.803 0.108 0.000 0.858 153 Q CB -0.382 28.409 28.738 0.087 0.000 0.905 153 Q HN 0.479 nan 8.270 nan 0.000 0.420 154 Y N 0.233 120.572 120.300 0.065 0.000 2.145 154 Y HA -0.288 4.264 4.550 0.002 0.000 0.286 154 Y C 1.942 177.887 175.900 0.075 0.000 1.145 154 Y CA 1.518 59.653 58.100 0.059 0.000 1.148 154 Y CB -0.535 37.966 38.460 0.068 0.000 0.981 154 Y HN 0.180 nan 8.280 nan 0.000 0.507 155 F N 1.186 121.095 119.950 -0.068 0.000 2.095 155 F HA -0.182 4.346 4.527 0.002 0.000 0.298 155 F C 2.174 177.893 175.800 -0.134 0.000 1.104 155 F CA 2.291 60.211 58.000 -0.134 0.000 1.232 155 F CB -0.768 38.221 39.000 -0.020 0.000 0.987 155 F HN 0.140 nan 8.300 nan 0.000 0.475 156 E N 0.454 120.448 120.200 -0.342 0.000 2.118 156 E HA -0.198 4.154 4.350 0.002 0.000 0.195 156 E C 1.275 177.661 176.600 -0.357 0.000 0.992 156 E CA 0.828 56.989 56.400 -0.399 0.000 0.804 156 E CB -0.179 29.444 29.700 -0.128 0.000 0.741 156 E HN 0.110 nan 8.360 nan 0.000 0.458 160 A N -0.033 122.639 122.820 -0.246 0.000 2.169 160 A HA 0.188 4.509 4.320 0.002 0.000 0.210 160 A C 0.828 178.341 177.584 -0.119 0.000 1.168 160 A CA 0.289 52.231 52.037 -0.158 0.000 0.813 160 A CB 0.068 18.984 19.000 -0.141 0.000 0.861 160 A HN 0.134 nan 8.150 nan 0.000 0.481 161 D N 0.242 120.564 120.400 -0.130 0.000 2.338 161 D HA 0.190 4.831 4.640 0.002 0.000 0.255 161 D C 0.699 176.956 176.300 -0.072 0.000 1.237 161 D CA -0.204 53.741 54.000 -0.092 0.000 0.883 161 D CB 0.484 41.226 40.800 -0.098 0.000 1.087 161 D HN 0.103 nan 8.370 nan 0.000 0.485 162 I N 3.652 124.190 120.570 -0.054 0.000 2.614 162 I HA -0.176 3.995 4.170 0.002 0.000 0.258 162 I C 1.005 177.103 176.117 -0.031 0.000 1.189 162 I CA 0.846 62.122 61.300 -0.040 0.000 1.462 162 I CB -0.184 37.797 38.000 -0.032 0.000 1.092 162 I HN 0.357 nan 8.210 nan 0.000 0.442 163 N N -1.201 117.482 118.700 -0.030 0.000 2.279 163 N HA 0.188 4.930 4.740 0.002 0.000 0.226 163 N C -0.555 174.944 175.510 -0.018 0.000 1.126 163 N CA 0.017 53.054 53.050 -0.020 0.000 0.846 163 N CB 0.636 39.114 38.487 -0.015 0.000 1.050 163 N HN -0.029 nan 8.380 nan 0.000 0.502 164 V N 0.120 120.018 119.914 -0.027 0.000 2.919 164 V HA 0.466 4.588 4.120 0.002 0.000 0.316 164 V C 0.472 176.556 176.094 -0.017 0.000 1.077 164 V CA -0.902 61.385 62.300 -0.022 0.000 0.977 164 V CB 2.072 33.870 31.823 -0.042 0.000 1.039 164 V HN 0.290 nan 8.190 nan 0.000 0.441 165 T N -0.057 114.494 114.554 -0.005 0.000 2.918 165 T HA 0.356 4.707 4.350 0.002 0.000 0.283 165 T C 0.784 175.488 174.700 0.007 0.000 1.001 165 T CA -0.589 61.511 62.100 0.002 0.000 1.041 165 T CB 1.065 69.939 68.868 0.009 0.000 1.028 165 T HN 0.572 nan 8.240 nan 0.000 0.511 166 K N 0.685 121.092 120.400 0.011 0.000 2.209 166 K HA -0.014 4.308 4.320 0.002 0.000 0.204 166 K C 2.486 179.104 176.600 0.031 0.000 1.048 166 K CA 1.148 57.448 56.287 0.021 0.000 0.940 166 K CB -0.462 32.049 32.500 0.018 0.000 0.729 166 K HN 0.708 nan 8.250 nan 0.000 0.451 167 A N 1.886 124.721 122.820 0.025 0.000 1.873 167 A HA -0.192 4.129 4.320 0.002 0.000 0.215 167 A C 1.612 179.220 177.584 0.041 0.000 1.186 167 A CA 1.750 53.804 52.037 0.029 0.000 0.616 167 A CB -0.341 18.674 19.000 0.024 0.000 0.823 167 A HN 0.154 nan 8.150 nan 0.000 0.442 168 D N -0.174 120.249 120.400 0.039 0.000 2.144 168 D HA -0.096 4.546 4.640 0.002 0.000 0.199 168 D C 2.111 178.447 176.300 0.060 0.000 0.984 168 D CA 1.416 55.447 54.000 0.051 0.000 0.834 168 D CB -0.413 40.409 40.800 0.036 0.000 0.955 168 D HN 0.224 nan 8.370 nan 0.000 0.465 169 V N 1.533 121.477 119.914 0.050 0.000 2.295 169 V HA -0.190 3.931 4.120 0.002 0.000 0.246 169 V C 2.502 178.696 176.094 0.167 0.000 1.049 169 V CA 1.449 63.805 62.300 0.095 0.000 1.024 169 V CB -0.333 31.538 31.823 0.080 0.000 0.648 169 V HN 0.085 nan 8.190 nan 0.000 0.447 170 E N 0.468 120.730 120.200 0.104 0.000 2.033 170 E HA -0.290 4.061 4.350 0.002 0.000 0.199 170 E C 2.266 178.896 176.600 0.050 0.000 1.011 170 E CA 1.933 58.371 56.400 0.065 0.000 0.815 170 E CB -0.415 29.307 29.700 0.037 0.000 0.755 170 E HN 0.593 nan 8.360 nan 0.000 0.451 171 K N 0.278 120.716 120.400 0.062 0.000 2.127 171 K HA -0.199 4.122 4.320 0.002 0.000 0.208 171 K C 1.959 178.617 176.600 0.097 0.000 1.047 171 K CA 1.631 57.959 56.287 0.067 0.000 0.927 171 K CB -0.142 32.406 32.500 0.079 0.000 0.716 171 K HN 0.097 nan 8.250 nan 0.000 0.450 172 A N 0.952 123.865 122.820 0.154 0.000 1.968 172 A HA -0.130 4.191 4.320 0.002 0.000 0.217 172 A C 2.078 179.735 177.584 0.121 0.000 1.169 172 A CA 1.439 53.617 52.037 0.236 0.000 0.638 172 A CB -0.431 18.713 19.000 0.241 0.000 0.812 172 A HN 0.418 nan 8.150 nan 0.000 0.446 173 R N -0.452 120.016 120.500 -0.053 0.000 2.073 173 R HA -0.098 4.244 4.340 0.002 0.000 0.229 173 R C 2.238 178.372 176.300 -0.277 0.000 1.120 173 R CA 1.714 57.494 56.100 -0.533 0.000 0.967 173 R CB -0.353 29.609 30.300 -0.564 0.000 0.862 173 R HN 0.603 nan 8.270 nan 0.000 0.436 174 Q N -0.282 119.445 119.800 -0.122 0.000 2.050 174 Q HA -0.245 4.097 4.340 0.002 0.000 0.202 174 Q C 2.079 178.054 176.000 -0.041 0.000 0.980 174 Q CA 1.950 57.710 55.803 -0.073 0.000 0.840 174 Q CB -0.073 28.648 28.738 -0.030 0.000 0.898 174 Q HN 0.242 nan 8.270 nan 0.000 0.424 175 Q N 0.274 120.075 119.800 0.002 0.000 2.084 175 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 175 Q C 1.794 177.813 176.000 0.033 0.000 0.978 175 Q CA 1.837 57.661 55.803 0.034 0.000 0.844 175 Q CB -0.395 28.392 28.738 0.082 0.000 0.898 175 Q HN 0.382 nan 8.270 nan 0.000 0.426 176 A N -0.013 122.817 122.820 0.016 0.000 1.898 176 A HA -0.184 4.138 4.320 0.002 0.000 0.216 176 A C 1.979 179.572 177.584 0.015 0.000 1.181 176 A CA 1.529 53.581 52.037 0.026 0.000 0.620 176 A CB -0.521 18.471 19.000 -0.013 0.000 0.819 176 A HN 0.411 nan 8.150 nan 0.000 0.442 177 Q N -0.931 118.830 119.800 -0.065 0.000 2.167 177 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 177 Q C 1.927 177.927 176.000 0.000 0.000 0.970 177 Q CA 1.016 56.776 55.803 -0.073 0.000 0.855 177 Q CB -0.559 28.085 28.738 -0.157 0.000 0.911 177 Q HN 0.654 nan 8.270 nan 0.000 0.438 178 I N 0.634 121.208 120.570 0.007 0.000 2.286 178 I HA -0.182 3.989 4.170 0.002 0.000 0.245 178 I C 2.045 178.198 176.117 0.059 0.000 1.104 178 I CA 1.079 62.395 61.300 0.026 0.000 1.397 178 I CB -0.010 37.998 38.000 0.013 0.000 1.072 178 I HN -0.071 nan 8.210 nan 0.000 0.417 179 R N -0.166 120.372 120.500 0.064 0.000 2.096 179 R HA -0.184 4.157 4.340 0.002 0.000 0.235 179 R C 2.414 178.775 176.300 0.101 0.000 1.127 179 R CA 1.447 57.586 56.100 0.066 0.000 0.968 179 R CB -1.240 29.092 30.300 0.054 0.000 0.861 179 R HN 0.534 nan 8.270 nan 0.000 0.440 180 H N 0.317 119.394 119.070 0.012 0.000 2.293 180 H HA -0.017 4.541 4.556 0.002 0.000 0.300 180 H C 0.420 175.768 175.328 0.033 0.000 1.082 180 H CA 1.137 57.197 56.048 0.021 0.000 1.308 180 H CB 0.118 29.885 29.762 0.007 0.000 1.375 180 H HN 0.062 nan 8.280 nan 0.000 0.495 184 E N 1.456 121.719 120.200 0.105 0.000 2.118 184 E HA -0.176 4.175 4.350 0.002 0.000 0.195 184 E C 0.928 177.559 176.600 0.052 0.000 0.992 184 E CA 1.555 58.007 56.400 0.086 0.000 0.804 184 E CB -0.241 29.521 29.700 0.103 0.000 0.741 184 E HN 0.643 nan 8.360 nan 0.000 0.458 185 D N 0.104 120.540 120.400 0.060 0.000 2.117 185 D HA -0.056 4.586 4.640 0.002 0.000 0.198 185 D C 1.998 178.308 176.300 0.018 0.000 0.982 185 D CA 0.811 54.830 54.000 0.031 0.000 0.828 185 D CB -0.217 40.605 40.800 0.036 0.000 0.967 185 D HN -0.011 nan 8.370 nan 0.000 0.464 186 S N 0.266 116.004 115.700 0.064 0.000 2.402 186 S HA -0.150 4.322 4.470 0.002 0.000 0.229 186 S C 1.789 176.338 174.600 -0.085 0.000 1.021 186 S CA 0.924 59.172 58.200 0.080 0.000 0.974 186 S CB 0.076 63.404 63.200 0.212 0.000 0.800 186 S HN 0.251 nan 8.310 nan 0.000 0.484 187 K N 1.555 121.801 120.400 -0.257 0.000 2.057 187 K HA 0.009 4.330 4.320 0.002 0.000 0.206 187 K C 2.067 178.422 176.600 -0.409 0.000 1.050 187 K CA 1.213 56.980 56.287 -0.866 0.000 0.935 187 K CB -0.344 31.808 32.500 -0.579 0.000 0.715 187 K HN 0.261 nan 8.250 nan 0.000 0.439 188 A N 1.237 123.938 122.820 -0.197 0.000 1.930 188 A HA -0.147 4.174 4.320 0.002 0.000 0.217 188 A C 1.631 179.152 177.584 -0.104 0.000 1.175 188 A CA 1.744 53.703 52.037 -0.130 0.000 0.627 188 A CB -0.441 18.517 19.000 -0.070 0.000 0.815 188 A HN 0.416 nan 8.150 nan 0.000 0.443 189 D N -1.350 119.009 120.400 -0.069 0.000 2.097 189 D HA -0.155 4.487 4.640 0.002 0.000 0.197 189 D C 1.743 178.035 176.300 -0.014 0.000 0.984 189 D CA 1.680 55.662 54.000 -0.029 0.000 0.826 189 D CB -0.452 40.349 40.800 0.000 0.000 0.973 189 D HN 0.582 nan 8.370 nan 0.000 0.460 190 Y N 1.884 122.083 120.300 -0.169 0.000 2.145 190 Y HA -0.197 4.354 4.550 0.002 0.000 0.286 190 Y C 2.512 178.328 175.900 -0.141 0.000 1.145 190 Y CA 1.543 59.544 58.100 -0.164 0.000 1.148 190 Y CB -0.678 37.636 38.460 -0.243 0.000 0.981 190 Y HN -0.158 nan 8.280 nan 0.000 0.507 191 S N -1.091 114.359 115.700 -0.418 0.000 2.382 191 S HA -0.225 4.246 4.470 0.002 0.000 0.228 191 S C 2.416 176.867 174.600 -0.249 0.000 1.027 191 S CA 1.633 59.574 58.200 -0.431 0.000 0.991 191 S CB -0.932 62.097 63.200 -0.286 0.000 0.823 191 S HN 0.630 nan 8.310 nan 0.000 0.469 192 S N 0.446 116.053 115.700 -0.154 0.000 2.368 192 S HA 0.055 4.526 4.470 0.002 0.000 0.224 192 S C 1.769 176.335 174.600 -0.055 0.000 1.029 192 S CA 1.233 59.381 58.200 -0.086 0.000 0.988 192 S CB -0.450 62.717 63.200 -0.054 0.000 0.838 192 S HN 0.610 nan 8.310 nan 0.000 0.462 193 I N 1.135 121.677 120.570 -0.048 0.000 2.439 193 I HA -0.099 4.072 4.170 0.002 0.000 0.251 193 I C 2.237 178.377 176.117 0.038 0.000 1.139 193 I CA 0.600 61.906 61.300 0.011 0.000 1.438 193 I CB -0.302 37.715 38.000 0.028 0.000 1.085 193 I HN 0.322 nan 8.210 nan 0.000 0.427 194 L N 0.731 121.911 121.223 -0.072 0.000 2.131 194 L HA -0.219 4.123 4.340 0.002 0.000 0.210 194 L C 2.383 179.296 176.870 0.071 0.000 1.092 194 L CA 1.811 56.637 54.840 -0.024 0.000 0.759 194 L CB -0.663 41.220 42.059 -0.294 0.000 0.903 194 L HN 0.195 nan 8.230 nan 0.000 0.435 195 Q N -0.530 119.272 119.800 0.004 0.000 2.046 195 Q HA -0.239 4.102 4.340 0.002 0.000 0.200 195 Q C 2.316 178.369 176.000 0.088 0.000 0.975 195 Q CA 1.986 57.805 55.803 0.027 0.000 0.836 195 Q CB -0.136 28.591 28.738 -0.019 0.000 0.896 195 Q HN 0.531 nan 8.270 nan 0.000 0.428 196 K N -0.424 120.033 120.400 0.095 0.000 2.026 196 K HA -0.203 4.118 4.320 0.002 0.000 0.208 196 K C 1.928 178.640 176.600 0.186 0.000 1.048 196 K CA 1.420 57.786 56.287 0.133 0.000 0.929 196 K CB -0.350 32.219 32.500 0.115 0.000 0.713 196 K HN 0.202 nan 8.250 nan 0.000 0.439 197 F N 2.675 122.677 119.950 0.088 0.000 2.095 197 F HA -0.221 4.307 4.527 0.002 0.000 0.298 197 F C 1.818 177.702 175.800 0.141 0.000 1.104 197 F CA 1.732 59.799 58.000 0.110 0.000 1.232 197 F CB -0.463 38.611 39.000 0.125 0.000 0.987 197 F HN 0.168 nan 8.300 nan 0.000 0.475 198 N N -0.670 118.069 118.700 0.065 0.000 2.289 198 N HA -0.213 4.529 4.740 0.002 0.000 0.184 198 N C 1.768 177.275 175.510 -0.005 0.000 1.016 198 N CA 1.498 54.547 53.050 -0.002 0.000 0.872 198 N CB -0.622 37.922 38.487 0.096 0.000 0.973 198 N HN 0.527 nan 8.380 nan 0.000 0.433 199 H N 1.013 120.068 119.070 -0.025 0.000 2.343 199 H HA 0.093 4.650 4.556 0.002 0.000 0.303 199 H C 1.559 176.908 175.328 0.034 0.000 1.068 199 H CA 1.291 57.349 56.048 0.017 0.000 1.359 199 H CB 0.206 29.982 29.762 0.023 0.000 1.402 199 H HN 0.010 nan 8.280 nan 0.000 0.515 200 E N 0.552 120.751 120.200 -0.002 0.000 2.118 200 E HA -0.218 4.133 4.350 0.002 0.000 0.195 200 E C 2.156 178.673 176.600 -0.139 0.000 0.992 200 E CA 1.001 57.384 56.400 -0.027 0.000 0.804 200 E CB -0.203 29.497 29.700 -0.001 0.000 0.741 200 E HN 0.674 nan 8.360 nan 0.000 0.458 201 Q N -0.178 119.423 119.800 -0.331 0.000 2.046 201 Q HA -0.195 4.147 4.340 0.002 0.000 0.200 201 Q C 2.142 178.158 176.000 0.027 0.000 0.975 201 Q CA 1.457 57.103 55.803 -0.261 0.000 0.836 201 Q CB -0.126 28.334 28.738 -0.463 0.000 0.896 201 Q HN 0.346 nan 8.270 nan 0.000 0.428 202 H N 0.022 119.054 119.070 -0.065 0.000 2.387 202 H HA -0.121 4.436 4.556 0.003 0.000 0.299 202 H C 1.773 177.090 175.328 -0.020 0.000 1.090 202 H CA 1.880 57.947 56.048 0.032 0.000 1.332 202 H CB 0.252 29.989 29.762 -0.043 0.000 1.386 202 H HN 0.197 nan 8.280 nan 0.000 0.516 203 E N -0.630 119.517 120.200 -0.088 0.000 2.106 203 E HA -0.164 4.188 4.350 0.002 0.000 0.192 203 E C 1.771 178.282 176.600 -0.148 0.000 0.984 203 E CA 1.010 57.310 56.400 -0.167 0.000 0.806 203 E CB -0.502 29.137 29.700 -0.101 0.000 0.750 203 E HN 0.586 nan 8.360 nan 0.000 0.458 204 Y N -0.371 119.834 120.300 -0.158 0.000 2.089 204 Y HA -0.270 4.281 4.550 0.002 0.000 0.282 204 Y C 1.793 177.441 175.900 -0.420 0.000 1.139 204 Y CA 1.935 59.899 58.100 -0.226 0.000 1.123 204 Y CB -0.709 37.493 38.460 -0.430 0.000 0.980 204 Y HN 0.136 nan 8.280 nan 0.000 0.493 205 Y N -1.413 118.662 120.300 -0.376 0.000 2.314 205 Y HA -0.144 4.408 4.550 0.002 0.000 0.293 205 Y C 1.755 177.146 175.900 -0.848 0.000 1.129 205 Y CA 1.509 59.187 58.100 -0.703 0.000 1.201 205 Y CB -0.104 37.879 38.460 -0.795 0.000 0.999 205 Y HN 0.220 nan 8.280 nan 0.000 0.541 206 H N -1.682 117.188 119.070 -0.332 0.000 2.486 206 H HA 0.348 4.905 4.556 0.002 0.000 0.284 206 H C 0.516 175.665 175.328 -0.299 0.000 1.103 206 H CA 0.532 56.371 56.048 -0.348 0.000 1.089 206 H CB 0.703 30.149 29.762 -0.527 0.000 1.603 206 H HN 0.311 nan 8.280 nan 0.000 0.557 207 T N -2.043 112.345 114.554 -0.277 0.000 3.661 207 T HA 0.002 4.354 4.350 0.002 0.000 0.243 207 T C 1.560 176.067 174.700 -0.321 0.000 0.931 207 T CA -0.224 61.685 62.100 -0.318 0.000 1.115 207 T CB 0.417 68.996 68.868 -0.482 0.000 1.115 207 T HN 0.291 nan 8.240 nan 0.000 0.378 208 H N 1.414 120.393 119.070 -0.152 0.000 2.321 208 H HA 0.184 4.741 4.556 0.002 0.000 0.300 208 H C 2.264 177.442 175.328 -0.250 0.000 1.087 208 H CA 1.140 57.102 56.048 -0.143 0.000 1.319 208 H CB -0.317 29.408 29.762 -0.061 0.000 1.379 208 H HN 0.277 nan 8.280 nan 0.000 0.501 209 I N 0.555 120.893 120.570 -0.387 0.000 2.202 209 I HA -0.157 4.014 4.170 0.002 0.000 0.242 209 I C -0.523 175.320 176.117 -0.456 0.000 1.091 209 I CA 0.875 61.789 61.300 -0.643 0.000 1.368 209 I CB -1.146 36.307 38.000 -0.913 0.000 1.058 209 I HN 0.188 nan 8.210 nan 0.000 0.410 210 P HA -0.146 nan 4.420 nan 0.000 0.213 210 P C 1.042 178.328 177.300 -0.023 0.000 1.170 210 P CA 1.742 64.778 63.100 -0.107 0.000 0.898 210 P CB -0.153 31.491 31.700 -0.095 0.000 0.787 211 N N -0.519 118.158 118.700 -0.038 0.000 2.011 211 N HA -0.187 4.554 4.740 0.002 0.000 0.199 211 N C 1.729 177.269 175.510 0.050 0.000 1.047 211 N CA 1.268 54.323 53.050 0.007 0.000 0.863 211 N CB -0.663 37.832 38.487 0.013 0.000 1.056 211 N HN 0.065 nan 8.380 nan 0.000 0.427 212 I N 0.415 121.026 120.570 0.069 0.000 2.163 212 I HA -0.289 3.883 4.170 0.002 0.000 0.243 212 I C 1.808 178.062 176.117 0.229 0.000 1.085 212 I CA 1.430 62.804 61.300 0.124 0.000 1.347 212 I CB -0.488 37.604 38.000 0.154 0.000 1.044 212 I HN 0.168 nan 8.210 nan 0.000 0.408 213 F N 0.406 120.336 119.950 -0.032 0.000 2.365 213 F HA -0.212 4.317 4.527 0.003 0.000 0.300 213 F C 2.755 178.571 175.800 0.027 0.000 1.090 213 F CA 0.585 58.595 58.000 0.017 0.000 1.408 213 F CB -0.130 38.931 39.000 0.102 0.000 1.060 213 F HN 0.197 nan 8.300 nan 0.000 0.534 214 Q N 0.787 120.690 119.800 0.172 0.000 2.137 214 Q HA -0.149 4.192 4.340 0.002 0.000 0.198 214 Q C 2.076 178.067 176.000 -0.016 0.000 0.960 214 Q CA 0.922 56.746 55.803 0.037 0.000 0.847 214 Q CB 0.121 28.869 28.738 0.016 0.000 0.915 214 Q HN 0.322 nan 8.270 nan 0.000 0.448 215 K N 0.315 120.721 120.400 0.010 0.000 2.057 215 K HA -0.125 4.197 4.320 0.002 0.000 0.207 215 K C 2.061 178.641 176.600 -0.034 0.000 1.049 215 K CA 1.205 57.484 56.287 -0.013 0.000 0.931 215 K CB -0.103 32.396 32.500 -0.003 0.000 0.714 215 K HN 0.305 nan 8.250 nan 0.000 0.440 216 I N 1.065 121.609 120.570 -0.043 0.000 2.226 216 I HA -0.319 3.853 4.170 0.002 0.000 0.245 216 I C 2.828 178.950 176.117 0.010 0.000 1.100 216 I CA 1.313 62.587 61.300 -0.043 0.000 1.374 216 I CB -0.318 37.573 38.000 -0.182 0.000 1.057 216 I HN 0.307 nan 8.210 nan 0.000 0.413 217 Q N 1.224 120.943 119.800 -0.135 0.000 2.020 217 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 217 Q C 0.897 176.686 176.000 -0.351 0.000 0.982 217 Q CA 1.205 56.637 55.803 -0.618 0.000 0.838 217 Q CB 0.085 28.292 28.738 -0.885 0.000 0.899 217 Q HN 0.486 nan 8.270 nan 0.000 0.423 221 E N 0.498 120.698 120.200 0.000 0.000 2.204 221 E HA -0.073 4.279 4.350 0.002 0.000 0.194 221 E C 1.801 178.401 176.600 -0.000 0.000 0.989 221 E CA 0.936 57.329 56.400 -0.011 0.000 0.824 221 E CB 0.059 29.715 29.700 -0.072 0.000 0.756 221 E HN 0.073 nan 8.360 nan 0.000 0.477 222 R N 0.333 120.843 120.500 0.017 0.000 2.093 222 R HA 0.013 4.354 4.340 0.002 0.000 0.224 222 R C 2.429 178.742 176.300 0.022 0.000 1.101 222 R CA 0.538 56.650 56.100 0.020 0.000 0.979 222 R CB 0.065 30.403 30.300 0.063 0.000 0.877 222 R HN -0.067 nan 8.270 nan 0.000 0.441 223 R N 1.179 121.742 120.500 0.105 0.000 2.080 223 R HA -0.145 4.196 4.340 0.002 0.000 0.236 223 R C 1.982 178.285 176.300 0.006 0.000 1.137 223 R CA 1.778 57.962 56.100 0.140 0.000 0.943 223 R CB -0.564 29.823 30.300 0.146 0.000 0.846 223 R HN 0.249 nan 8.270 nan 0.000 0.431 224 I N 0.483 121.057 120.570 0.006 0.000 2.163 224 I HA -0.288 3.883 4.170 0.002 0.000 0.243 224 I C 2.469 178.551 176.117 -0.060 0.000 1.085 224 I CA 1.281 62.569 61.300 -0.021 0.000 1.347 224 I CB -0.317 37.699 38.000 0.027 0.000 1.044 224 I HN -0.042 nan 8.210 nan 0.000 0.408 225 V N 0.486 120.366 119.914 -0.056 0.000 2.343 225 V HA -0.211 3.911 4.120 0.002 0.000 0.247 225 V C 1.774 177.797 176.094 -0.119 0.000 1.051 225 V CA 1.216 63.471 62.300 -0.074 0.000 1.036 225 V CB -0.804 30.983 31.823 -0.061 0.000 0.654 225 V HN 0.357 nan 8.190 nan 0.000 0.451 229 E N 1.133 121.290 120.200 -0.072 0.000 2.085 229 E HA 0.037 4.389 4.350 0.002 0.000 0.194 229 E C 1.398 177.998 176.600 -0.001 0.000 0.994 229 E CA 1.024 57.401 56.400 -0.039 0.000 0.801 229 E CB 0.032 29.698 29.700 -0.057 0.000 0.743 229 E HN 0.382 nan 8.360 nan 0.000 0.453 233 T N 0.701 115.303 114.554 0.080 0.000 2.674 233 T HA -0.160 4.191 4.350 0.002 0.000 0.265 233 T C 1.373 176.116 174.700 0.071 0.000 1.039 233 T CA 1.805 63.942 62.100 0.062 0.000 1.150 233 T CB -0.476 68.428 68.868 0.061 0.000 0.864 233 T HN 0.287 nan 8.240 nan 0.000 0.427 234 Y N 1.802 122.127 120.300 0.042 0.000 2.207 234 Y HA -0.109 4.443 4.550 0.003 0.000 0.287 234 Y C 2.496 178.411 175.900 0.026 0.000 1.156 234 Y CA 0.939 59.061 58.100 0.037 0.000 1.182 234 Y CB -0.519 37.981 38.460 0.067 0.000 0.979 234 Y HN 0.207 nan 8.280 nan 0.000 0.521 235 A N -0.141 122.784 122.820 0.176 0.000 1.969 235 A HA -0.130 4.191 4.320 0.002 0.000 0.218 235 A C 2.027 179.617 177.584 0.009 0.000 1.169 235 A CA 1.610 53.712 52.037 0.108 0.000 0.635 235 A CB -0.414 18.654 19.000 0.113 0.000 0.810 235 A HN 0.468 nan 8.150 nan 0.000 0.445 236 E N 0.023 120.218 120.200 -0.009 0.000 2.150 236 E HA -0.093 4.259 4.350 0.002 0.000 0.193 236 E C 2.129 178.681 176.600 -0.081 0.000 0.985 236 E CA 1.147 57.527 56.400 -0.033 0.000 0.814 236 E CB -0.644 29.042 29.700 -0.024 0.000 0.752 236 E HN 0.414 nan 8.360 nan 0.000 0.466 237 V N 1.958 121.783 119.914 -0.149 0.000 2.323 237 V HA -0.204 3.917 4.120 0.002 0.000 0.244 237 V C 1.874 177.837 176.094 -0.218 0.000 1.041 237 V CA 1.858 64.025 62.300 -0.220 0.000 1.025 237 V CB -0.425 31.170 31.823 -0.380 0.000 0.656 237 V HN 0.085 nan 8.190 nan 0.000 0.451 238 D N -0.170 120.094 120.400 -0.227 0.000 2.182 238 D HA -0.174 4.467 4.640 0.002 0.000 0.201 238 D C 2.256 178.506 176.300 -0.083 0.000 0.986 238 D CA 1.009 54.928 54.000 -0.136 0.000 0.847 238 D CB -0.286 40.499 40.800 -0.025 0.000 0.942 238 D HN 0.263 nan 8.370 nan 0.000 0.467 239 R N 0.547 121.011 120.500 -0.060 0.000 2.339 239 R HA -0.006 4.335 4.340 0.002 0.000 0.199 239 R C 1.260 177.535 176.300 -0.042 0.000 1.018 239 R CA 0.396 56.475 56.100 -0.034 0.000 1.036 239 R CB 0.099 30.388 30.300 -0.019 0.000 0.899 239 R HN 0.274 nan 8.270 nan 0.000 0.473 240 Q N -0.553 119.205 119.800 -0.069 0.000 2.392 240 Q HA -0.013 4.328 4.340 0.002 0.000 0.203 240 Q C 1.848 177.817 176.000 -0.053 0.000 0.917 240 Q CA 0.521 56.288 55.803 -0.060 0.000 0.939 240 Q CB 0.838 29.531 28.738 -0.076 0.000 1.063 240 Q HN 0.293 nan 8.270 nan 0.000 0.516 241 V N -2.414 117.459 119.914 -0.069 0.000 2.548 241 V HA -0.159 3.962 4.120 0.002 0.000 0.249 241 V C 1.949 178.075 176.094 0.054 0.000 1.055 241 V CA 1.051 63.336 62.300 -0.026 0.000 1.065 241 V CB -0.579 31.202 31.823 -0.069 0.000 0.681 241 V HN 0.232 nan 8.190 nan 0.000 0.462 242 I N 0.785 121.367 120.570 0.020 0.000 2.208 242 I HA -0.135 4.036 4.170 0.002 0.000 0.245 242 I C 0.139 176.267 176.117 0.018 0.000 1.097 242 I CA 1.944 63.255 61.300 0.019 0.000 1.363 242 I CB -1.466 36.538 38.000 0.007 0.000 1.051 242 I HN 0.373 nan 8.210 nan 0.000 0.413 243 P HA -0.146 nan 4.420 nan 0.000 0.217 243 P C 1.860 179.181 177.300 0.035 0.000 1.151 243 P CA 1.388 64.498 63.100 0.017 0.000 0.828 243 P CB -0.142 31.564 31.700 0.009 0.000 0.788 244 I N -4.235 116.375 120.570 0.067 0.000 2.500 244 I HA -0.064 4.107 4.170 0.002 0.000 0.252 244 I C 2.007 178.201 176.117 0.128 0.000 1.142 244 I CA 1.154 62.529 61.300 0.125 0.000 1.451 244 I CB -0.702 37.405 38.000 0.178 0.000 1.093 244 I HN -0.178 nan 8.210 nan 0.000 0.430 245 I N 2.363 122.980 120.570 0.078 0.000 2.202 245 I HA -0.153 4.018 4.170 0.002 0.000 0.242 245 I C 2.813 178.870 176.117 -0.100 0.000 1.091 245 I CA 1.685 62.910 61.300 -0.125 0.000 1.368 245 I CB -0.811 37.141 38.000 -0.079 0.000 1.058 245 I HN 0.376 nan 8.210 nan 0.000 0.410 246 G N 0.901 109.680 108.800 -0.035 0.000 2.476 246 G HA2 -0.344 3.617 3.960 0.002 0.000 0.218 246 G HA3 -0.344 3.617 3.960 0.002 0.000 0.218 246 G C 1.676 176.562 174.900 -0.023 0.000 1.164 246 G CA 1.194 46.277 45.100 -0.028 0.000 0.768 246 G HN 0.347 nan 8.290 nan 0.000 0.560 247 K N -0.286 120.112 120.400 -0.003 0.000 2.057 247 K HA -0.139 4.183 4.320 0.002 0.000 0.207 247 K C 2.520 179.120 176.600 -0.000 0.000 1.049 247 K CA 1.544 57.836 56.287 0.008 0.000 0.931 247 K CB -0.635 31.884 32.500 0.030 0.000 0.714 247 K HN 0.315 nan 8.250 nan 0.000 0.440 248 C N 1.032 120.322 119.300 -0.017 0.000 2.436 248 C HA -0.049 4.412 4.460 0.002 0.000 0.277 248 C C 2.508 177.466 174.990 -0.054 0.000 1.241 248 C CA 0.783 59.780 59.018 -0.035 0.000 1.721 248 C CB -1.081 26.587 27.740 -0.121 0.000 2.043 248 C HN 0.592 nan 8.230 nan 0.000 0.472 249 L N 0.734 121.906 121.223 -0.085 0.000 2.079 249 L HA -0.132 4.210 4.340 0.002 0.000 0.210 249 L C 2.374 179.222 176.870 -0.037 0.000 1.081 249 L CA 1.828 56.628 54.840 -0.067 0.000 0.752 249 L CB -0.887 41.128 42.059 -0.074 0.000 0.896 249 L HN 0.391 nan 8.230 nan 0.000 0.433 250 D N 0.217 120.600 120.400 -0.027 0.000 2.117 250 D HA -0.112 4.530 4.640 0.002 0.000 0.198 250 D C 2.164 178.459 176.300 -0.008 0.000 0.982 250 D CA 1.472 55.464 54.000 -0.014 0.000 0.828 250 D CB -0.266 40.529 40.800 -0.009 0.000 0.967 250 D HN 0.325 nan 8.370 nan 0.000 0.464 251 G N 0.964 109.761 108.800 -0.004 0.000 2.418 251 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 251 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 251 G C 1.820 176.722 174.900 0.004 0.000 1.158 251 G CA 0.341 45.444 45.100 0.006 0.000 0.771 251 G HN 0.247 nan 8.290 nan 0.000 0.545 252 I N 0.272 120.840 120.570 -0.005 0.000 2.113 252 I HA -0.192 3.979 4.170 0.002 0.000 0.238 252 I C 2.839 178.950 176.117 -0.010 0.000 1.070 252 I CA 0.763 62.059 61.300 -0.008 0.000 1.332 252 I CB -0.502 37.485 38.000 -0.023 0.000 1.044 252 I HN 0.028 nan 8.210 nan 0.000 0.402 253 V N 1.099 121.004 119.914 -0.015 0.000 2.278 253 V HA -0.374 3.748 4.120 0.002 0.000 0.251 253 V C 2.447 178.537 176.094 -0.006 0.000 1.062 253 V CA 2.083 64.374 62.300 -0.014 0.000 1.038 253 V CB -0.818 30.997 31.823 -0.014 0.000 0.646 253 V HN 0.415 nan 8.190 nan 0.000 0.447 254 K N -0.138 120.262 120.400 -0.001 0.000 2.103 254 K HA -0.170 4.152 4.320 0.002 0.000 0.207 254 K C 2.305 178.911 176.600 0.010 0.000 1.048 254 K CA 1.463 57.753 56.287 0.005 0.000 0.930 254 K CB -0.435 32.069 32.500 0.007 0.000 0.716 254 K HN 0.520 nan 8.250 nan 0.000 0.444 255 A N 1.690 124.518 122.820 0.013 0.000 1.858 255 A HA -0.150 4.172 4.320 0.002 0.000 0.216 255 A C 2.428 180.023 177.584 0.017 0.000 1.190 255 A CA 1.954 54.004 52.037 0.022 0.000 0.617 255 A CB -0.831 18.186 19.000 0.029 0.000 0.827 255 A HN 0.335 nan 8.150 nan 0.000 0.443 256 A N -0.035 122.787 122.820 0.003 0.000 1.908 256 A HA -0.210 4.112 4.320 0.002 0.000 0.218 256 A C 1.839 179.424 177.584 0.001 0.000 1.181 256 A CA 1.704 53.738 52.037 -0.005 0.000 0.627 256 A CB -0.634 18.354 19.000 -0.020 0.000 0.818 256 A HN 0.667 nan 8.150 nan 0.000 0.445 257 E N 0.339 120.540 120.200 0.003 0.000 2.409 257 E HA -0.091 4.261 4.350 0.002 0.000 0.198 257 E C 1.811 178.418 176.600 0.012 0.000 1.024 257 E CA 0.977 57.380 56.400 0.005 0.000 0.861 257 E CB -0.160 29.542 29.700 0.003 0.000 0.788 257 E HN 0.795 nan 8.360 nan 0.000 0.521 258 S N 0.207 115.917 115.700 0.017 0.000 2.575 258 S HA 0.102 4.574 4.470 0.002 0.000 0.215 258 S C 0.879 175.498 174.600 0.032 0.000 0.966 258 S CA -0.383 57.831 58.200 0.024 0.000 0.911 258 S CB -0.195 63.021 63.200 0.027 0.000 0.780 258 S HN 0.039 nan 8.310 nan 0.000 0.514 259 I N 2.674 123.262 120.570 0.031 0.000 2.815 259 I HA 0.081 4.253 4.170 0.002 0.000 0.291 259 I C 0.103 176.242 176.117 0.037 0.000 1.209 259 I CA 0.534 61.857 61.300 0.039 0.000 1.431 259 I CB 0.351 38.367 38.000 0.027 0.000 1.351 259 I HN 0.232 nan 8.210 nan 0.000 0.585 260 D N 5.114 125.544 120.400 0.049 0.000 2.330 260 D HA 0.142 4.783 4.640 0.002 0.000 0.249 260 D C 0.400 176.731 176.300 0.052 0.000 1.306 260 D CA -0.409 53.618 54.000 0.045 0.000 0.956 260 D CB 1.111 41.939 40.800 0.046 0.000 1.261 260 D HN 0.441 nan 8.370 nan 0.000 0.544 261 Q N 1.633 121.455 119.800 0.036 0.000 2.181 261 Q HA -0.143 4.199 4.340 0.002 0.000 0.205 261 Q C 1.708 177.729 176.000 0.035 0.000 0.980 261 Q CA 1.226 57.047 55.803 0.030 0.000 0.862 261 Q CB 0.144 28.890 28.738 0.013 0.000 0.905 261 Q HN 0.326 nan 8.270 nan 0.000 0.429 262 K N 0.642 121.063 120.400 0.035 0.000 2.025 262 K HA -0.100 4.222 4.320 0.002 0.000 0.207 262 K C 1.802 178.432 176.600 0.050 0.000 1.049 262 K CA 1.293 57.601 56.287 0.035 0.000 0.933 262 K CB -0.495 32.022 32.500 0.028 0.000 0.714 262 K HN 0.405 nan 8.250 nan 0.000 0.438 263 N N 0.957 119.692 118.700 0.058 0.000 2.188 263 N HA -0.156 4.585 4.740 0.002 0.000 0.184 263 N C 1.194 176.770 175.510 0.110 0.000 1.018 263 N CA 0.853 53.944 53.050 0.069 0.000 0.858 263 N CB 0.132 38.655 38.487 0.061 0.000 0.989 263 N HN 0.068 nan 8.380 nan 0.000 0.426 264 D N 0.140 120.622 120.400 0.136 0.000 2.133 264 D HA -0.104 4.537 4.640 0.002 0.000 0.195 264 D C 1.870 178.277 176.300 0.178 0.000 0.997 264 D CA 0.993 55.130 54.000 0.227 0.000 0.840 264 D CB -0.297 40.598 40.800 0.159 0.000 0.947 264 D HN 0.184 nan 8.370 nan 0.000 0.452 265 S N 0.219 115.975 115.700 0.094 0.000 2.402 265 S HA -0.134 4.337 4.470 0.002 0.000 0.229 265 S C 1.861 176.520 174.600 0.098 0.000 1.021 265 S CA 0.679 58.923 58.200 0.073 0.000 0.974 265 S CB 0.009 63.234 63.200 0.041 0.000 0.800 265 S HN 0.152 nan 8.310 nan 0.000 0.484 266 Q N 1.191 121.047 119.800 0.094 0.000 2.119 266 Q HA 0.138 4.480 4.340 0.002 0.000 0.201 266 Q C 1.994 178.054 176.000 0.099 0.000 0.972 266 Q CA 1.044 56.895 55.803 0.080 0.000 0.847 266 Q CB -0.411 28.363 28.738 0.059 0.000 0.903 266 Q HN 0.470 nan 8.270 nan 0.000 0.433 267 L N -0.865 120.443 121.223 0.141 0.000 2.056 267 L HA -0.153 4.188 4.340 0.002 0.000 0.207 267 L C 2.068 179.054 176.870 0.194 0.000 1.078 267 L CA 0.819 55.741 54.840 0.136 0.000 0.749 267 L CB -0.534 41.610 42.059 0.142 0.000 0.901 267 L HN 0.097 nan 8.230 nan 0.000 0.433 268 V N 0.233 120.324 119.914 0.295 0.000 2.469 268 V HA -0.290 3.831 4.120 0.002 0.000 0.251 268 V C 2.263 178.532 176.094 0.292 0.000 1.064 268 V CA 1.678 64.177 62.300 0.331 0.000 1.066 268 V CB -0.394 31.566 31.823 0.229 0.000 0.667 268 V HN 0.358 nan 8.190 nan 0.000 0.461 269 I N -0.148 120.527 120.570 0.175 0.000 2.353 269 I HA -0.154 4.018 4.170 0.002 0.000 0.248 269 I C 2.404 178.579 176.117 0.097 0.000 1.119 269 I CA 1.295 62.677 61.300 0.137 0.000 1.417 269 I CB -0.339 37.714 38.000 0.088 0.000 1.078 269 I HN 0.361 nan 8.210 nan 0.000 0.421 270 E N 1.101 121.335 120.200 0.057 0.000 2.347 270 E HA -0.074 4.277 4.350 0.002 0.000 0.196 270 E C 2.165 178.731 176.600 -0.057 0.000 1.008 270 E CA 0.890 57.292 56.400 0.003 0.000 0.852 270 E CB -0.015 29.680 29.700 -0.008 0.000 0.783 270 E HN 0.483 nan 8.360 nan 0.000 0.505 271 A N 0.163 122.922 122.820 -0.101 0.000 1.975 271 A HA -0.047 4.275 4.320 0.002 0.000 0.215 271 A C 1.178 178.419 177.584 -0.572 0.000 1.170 271 A CA 0.812 52.612 52.037 -0.395 0.000 0.656 271 A CB -0.110 18.551 19.000 -0.565 0.000 0.821 271 A HN 0.260 nan 8.150 nan 0.000 0.449 272 Y N -1.413 118.911 120.300 0.041 0.000 2.425 272 Y HA 0.278 4.830 4.550 0.002 0.000 0.261 272 Y C 0.611 176.537 175.900 0.044 0.000 1.084 272 Y CA -0.733 57.392 58.100 0.041 0.000 1.248 272 Y CB 0.215 38.700 38.460 0.042 0.000 1.270 272 Y HN 0.044 nan 8.280 nan 0.000 0.524 273 K N 2.231 122.731 120.400 0.166 0.000 2.511 273 K HA -0.094 4.227 4.320 0.002 0.000 0.277 273 K C 1.066 177.722 176.600 0.093 0.000 1.025 273 K CA 0.888 57.241 56.287 0.110 0.000 1.112 273 K CB 0.553 33.089 32.500 0.061 0.000 0.859 273 K HN 0.259 nan 8.250 nan 0.000 0.485 274 S N 2.936 118.706 115.700 0.117 0.000 2.517 274 S HA 0.176 4.647 4.470 0.002 0.000 0.214 274 S C 1.452 176.007 174.600 -0.074 0.000 0.991 274 S CA 0.251 58.526 58.200 0.123 0.000 0.906 274 S CB -0.027 63.389 63.200 0.361 0.000 0.789 274 S HN 1.155 nan 8.310 nan 0.000 0.513 275 G N 0.423 109.186 108.800 -0.061 0.000 2.179 275 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 275 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 275 G C -0.112 174.660 174.900 -0.213 0.000 0.977 275 G CA 0.195 45.195 45.100 -0.167 0.000 0.641 275 G HN 0.481 nan 8.290 nan 0.000 0.533 276 F N 0.836 120.798 119.950 0.020 0.000 2.382 276 F HA 0.702 5.230 4.527 0.002 0.000 0.331 276 F C 0.730 176.540 175.800 0.015 0.000 1.121 276 F CA -0.672 57.338 58.000 0.017 0.000 1.183 276 F CB 1.247 40.257 39.000 0.017 0.000 1.207 276 F HN 0.016 nan 8.300 nan 0.000 0.555 277 E N 3.125 123.467 120.200 0.238 0.000 2.195 277 E HA 0.403 4.755 4.350 0.002 0.000 0.271 277 E C -2.304 174.360 176.600 0.108 0.000 0.923 277 E CA -2.185 54.293 56.400 0.129 0.000 0.790 277 E CB 0.740 30.493 29.700 0.089 0.000 1.155 277 E HN 0.210 nan 8.360 nan 0.000 0.402 278 P HA 0.152 nan 4.420 nan 0.000 0.267 278 P C -2.350 174.972 177.300 0.037 0.000 1.200 278 P CA -0.902 62.224 63.100 0.044 0.000 0.772 278 P CB -0.341 31.379 31.700 0.033 0.000 0.855 279 P HA 0.144 nan 4.420 nan 0.000 0.271 279 P C 0.366 177.677 177.300 0.019 0.000 1.216 279 P CA 0.039 63.151 63.100 0.019 0.000 0.776 279 P CB 0.740 32.443 31.700 0.005 0.000 0.881 280 G N 1.667 110.480 108.800 0.021 0.000 2.509 280 G HA2 0.169 4.131 3.960 0.002 0.000 0.269 280 G HA3 0.169 4.131 3.960 0.002 0.000 0.269 280 G C -0.457 174.454 174.900 0.018 0.000 1.416 280 G CA -0.541 44.571 45.100 0.019 0.000 1.052 280 G HN 0.449 nan 8.290 nan 0.000 0.542 281 D N -0.388 120.024 120.400 0.019 0.000 2.400 281 D HA 0.117 4.759 4.640 0.002 0.000 0.238 281 D C 0.429 176.744 176.300 0.026 0.000 1.157 281 D CA 0.513 54.527 54.000 0.023 0.000 0.889 281 D CB 1.297 42.111 40.800 0.023 0.000 1.199 281 D HN 0.070 nan 8.370 nan 0.000 0.436 282 I N 1.866 122.455 120.570 0.031 0.000 2.472 282 I HA 0.005 4.176 4.170 0.002 0.000 0.290 282 I C 1.082 177.228 176.117 0.049 0.000 1.016 282 I CA -0.618 60.701 61.300 0.032 0.000 1.348 282 I CB 0.789 38.806 38.000 0.029 0.000 1.417 282 I HN 0.037 nan 8.210 nan 0.000 0.521 283 E N 4.390 124.614 120.200 0.039 0.000 2.383 283 E HA 0.056 4.407 4.350 0.002 0.000 0.264 283 E C -0.781 175.867 176.600 0.080 0.000 1.050 283 E CA -0.126 56.308 56.400 0.056 0.000 0.896 283 E CB 0.850 30.563 29.700 0.022 0.000 0.982 283 E HN 0.277 nan 8.360 nan 0.000 0.424 284 F N 1.798 121.725 119.950 -0.039 0.000 2.424 284 F HA 0.104 4.633 4.527 0.002 0.000 0.356 284 F C 0.371 176.113 175.800 -0.097 0.000 1.110 284 F CA -0.322 57.649 58.000 -0.048 0.000 1.161 284 F CB 0.608 39.586 39.000 -0.036 0.000 1.115 284 F HN 0.242 nan 8.300 nan 0.000 0.507 285 E N 4.801 124.594 120.200 -0.679 0.000 2.014 285 E HA 0.037 4.388 4.350 0.002 0.000 0.275 285 E C -1.114 174.894 176.600 -0.987 0.000 0.997 285 E CA -0.413 55.564 56.400 -0.705 0.000 0.804 285 E CB 0.468 29.763 29.700 -0.675 0.000 1.090 285 E HN 0.434 nan 8.360 nan 0.000 0.401 286 D N 2.792 122.850 120.400 -0.570 0.000 2.422 286 D HA 0.015 4.657 4.640 0.002 0.000 0.227 286 D C -0.247 175.905 176.300 -0.247 0.000 1.190 286 D CA -0.290 53.553 54.000 -0.262 0.000 0.905 286 D CB 0.215 41.107 40.800 0.154 0.000 1.034 286 D HN 0.420 nan 8.370 nan 0.000 0.507 287 Y N 1.725 121.978 120.300 -0.078 0.000 2.519 287 Y HA 0.041 4.592 4.550 0.002 0.000 0.311 287 Y C 1.597 177.492 175.900 -0.009 0.000 1.207 287 Y CA -0.053 58.021 58.100 -0.044 0.000 1.289 287 Y CB -0.140 38.286 38.460 -0.056 0.000 1.059 287 Y HN 0.242 nan 8.280 nan 0.000 0.507 288 T N 0.000 114.624 114.554 0.117 0.000 3.816 288 T HA 0.000 4.351 4.350 0.002 0.000 0.228 288 T CA 0.000 62.156 62.100 0.093 0.000 1.349 288 T CB 0.000 68.923 68.868 0.092 0.000 0.612 288 T HN 0.000 nan 8.240 nan 0.000 0.658