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 3dv9_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXFKEAIN NYLHTHGYES IDLKAVLFDX DGVLFDSXPN HAESWHKIXK DATA SEQUENCE RFGFGLSREE AYXHEGRTGA STINIVSRRE RGHDATEEEI KAIYQAKTEE DATA SEQUENCE FNKCPKAERX PGALEVLTKI KSEGLTPXVV TGSGXXXLLD RLNHNFPGIF DATA SEQUENCE QANLXVTAFD VKYGKPNPEP YLXALKKGGF KPNEALVIEN APLGVQAGVA DATA SEQUENCE AGIFTIAVNT GPLHDNVLLN EGANLLFHSX PDFNKNWETL QSALKQ 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 0.000 173.927 174.600 -1.122 0.000 1.055 -2 S CA 0.000 57.657 58.200 -0.906 0.000 1.107 -2 S CB 0.000 62.652 63.200 -0.913 0.000 0.593 -1 N N 2.566 120.882 118.700 -0.640 0.000 2.150 -1 N HA -0.263 4.477 4.740 -0.000 0.000 0.196 -1 N C 1.065 176.463 175.510 -0.187 0.000 0.982 -1 N CA 2.043 54.904 53.050 -0.315 0.000 0.896 -1 N CB -0.275 38.126 38.487 -0.143 0.000 1.077 -1 N HN 0.640 nan 8.380 nan 0.000 0.621 3 K N 1.649 122.172 120.400 0.204 0.000 2.032 3 K HA -0.182 4.137 4.320 -0.000 0.000 0.209 3 K C 1.863 178.538 176.600 0.125 0.000 1.048 3 K CA 1.854 58.212 56.287 0.118 0.000 0.927 3 K CB -0.487 32.052 32.500 0.066 0.000 0.712 3 K HN 0.538 nan 8.250 nan 0.000 0.441 4 E N 0.538 120.808 120.200 0.117 0.000 2.038 4 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 4 E C 1.906 178.603 176.600 0.161 0.000 1.000 4 E CA 1.350 57.815 56.400 0.108 0.000 0.803 4 E CB -0.034 29.712 29.700 0.077 0.000 0.750 4 E HN 0.226 nan 8.360 nan 0.000 0.448 5 A N 1.123 124.071 122.820 0.213 0.000 1.883 5 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 5 A C 2.224 180.070 177.584 0.437 0.000 1.186 5 A CA 1.628 53.840 52.037 0.292 0.000 0.624 5 A CB -0.726 18.480 19.000 0.345 0.000 0.822 5 A HN 0.356 nan 8.150 nan 0.000 0.444 6 I N 0.122 120.902 120.570 0.350 0.000 2.127 6 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 6 I C 2.198 178.495 176.117 0.301 0.000 1.075 6 I CA 1.435 62.886 61.300 0.253 0.000 1.334 6 I CB -0.470 37.534 38.000 0.007 0.000 1.040 6 I HN 0.321 nan 8.210 nan 0.000 0.405 7 N N 0.872 119.699 118.700 0.212 0.000 2.188 7 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 7 N C 1.585 177.226 175.510 0.218 0.000 1.018 7 N CA 1.097 54.256 53.050 0.183 0.000 0.858 7 N CB -0.566 37.986 38.487 0.109 0.000 0.989 7 N HN 0.369 nan 8.380 nan 0.000 0.426 8 N N 0.750 119.584 118.700 0.224 0.000 2.069 8 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 8 N C 1.723 177.413 175.510 0.301 0.000 1.031 8 N CA 0.731 53.916 53.050 0.227 0.000 0.852 8 N CB -0.761 37.832 38.487 0.177 0.000 1.018 8 N HN 0.379 nan 8.380 nan 0.000 0.423 9 Y N 1.816 122.278 120.300 0.270 0.000 2.097 9 Y HA -0.157 4.393 4.550 -0.000 0.000 0.282 9 Y C 2.231 178.364 175.900 0.388 0.000 1.152 9 Y CA 1.527 59.843 58.100 0.360 0.000 1.136 9 Y CB -0.525 38.191 38.460 0.428 0.000 0.975 9 Y HN -0.012 nan 8.280 nan 0.000 0.498 10 L N -0.745 120.664 121.223 0.309 0.000 2.012 10 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 10 L C 2.540 179.460 176.870 0.083 0.000 1.073 10 L CA 1.917 56.869 54.840 0.187 0.000 0.748 10 L CB -0.955 41.252 42.059 0.246 0.000 0.891 10 L HN 0.336 nan 8.230 nan 0.000 0.431 11 H N 0.417 119.510 119.070 0.038 0.000 2.319 11 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 11 H C 2.344 177.621 175.328 -0.085 0.000 1.092 11 H CA 2.257 58.297 56.048 -0.014 0.000 1.302 11 H CB -0.121 29.647 29.762 0.009 0.000 1.373 11 H HN 0.381 nan 8.280 nan 0.000 0.497 12 T N -2.609 111.863 114.554 -0.136 0.000 3.035 12 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 12 T C 1.399 175.776 174.700 -0.539 0.000 1.109 12 T CA 1.271 63.174 62.100 -0.328 0.000 1.119 12 T CB -0.196 68.535 68.868 -0.228 0.000 0.900 12 T HN 0.554 nan 8.240 nan 0.000 0.503 13 H N 0.464 119.266 119.070 -0.447 0.000 2.740 13 H HA 0.356 4.912 4.556 -0.000 0.000 0.265 13 H C 1.800 176.667 175.328 -0.768 0.000 0.978 13 H CA 0.224 55.896 56.048 -0.626 0.000 1.198 13 H CB 0.537 29.802 29.762 -0.828 0.000 1.467 13 H HN 0.560 nan 8.280 nan 0.000 0.511 14 G N 1.268 109.802 108.800 -0.444 0.000 2.225 14 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 14 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 14 G C -0.733 173.986 174.900 -0.303 0.000 1.060 14 G CA -0.051 44.845 45.100 -0.339 0.000 0.833 14 G HN 0.255 nan 8.290 nan 0.000 0.498 15 Y N -0.937 119.352 120.300 -0.019 0.000 2.419 15 Y HA 0.553 5.103 4.550 -0.000 0.000 0.328 15 Y C 1.400 177.319 175.900 0.031 0.000 1.162 15 Y CA -0.874 57.232 58.100 0.010 0.000 1.174 15 Y CB 1.161 39.634 38.460 0.021 0.000 1.228 15 Y HN 0.202 nan 8.280 nan 0.000 0.473 16 E N 0.772 121.103 120.200 0.219 0.000 2.112 16 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 16 E C -0.269 176.404 176.600 0.122 0.000 0.979 16 E CA 0.953 57.432 56.400 0.132 0.000 0.814 16 E CB 0.351 30.109 29.700 0.096 0.000 0.762 16 E HN 0.644 nan 8.360 nan 0.000 0.460 17 S N -1.311 114.464 115.700 0.125 0.000 2.611 17 S HA 0.394 4.864 4.470 -0.000 0.000 0.268 17 S C -0.833 173.788 174.600 0.035 0.000 1.156 17 S CA -1.012 57.232 58.200 0.072 0.000 0.817 17 S CB 0.788 64.003 63.200 0.026 0.000 1.122 17 S HN 0.105 nan 8.310 nan 0.000 0.466 18 I N 1.737 122.299 120.570 -0.013 0.000 2.315 18 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 18 I C -0.742 175.315 176.117 -0.100 0.000 1.006 18 I CA -0.145 61.101 61.300 -0.090 0.000 1.265 18 I CB 1.147 39.039 38.000 -0.180 0.000 1.387 18 I HN 0.705 nan 8.210 nan 0.000 0.475 19 D N 7.558 127.899 120.400 -0.098 0.000 2.493 19 D HA 0.182 4.822 4.640 -0.000 0.000 0.235 19 D C -0.693 175.558 176.300 -0.082 0.000 1.117 19 D CA -0.622 53.336 54.000 -0.071 0.000 0.930 19 D CB 0.606 41.381 40.800 -0.042 0.000 1.010 19 D HN 0.173 nan 8.370 nan 0.000 0.514 20 L N 3.359 124.523 121.223 -0.097 0.000 2.477 20 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 20 L C 0.816 177.629 176.870 -0.096 0.000 1.157 20 L CA 0.953 55.727 54.840 -0.110 0.000 0.889 20 L CB 0.432 42.432 42.059 -0.099 0.000 1.158 20 L HN 0.348 nan 8.230 nan 0.000 0.473 21 K N 3.646 123.938 120.400 -0.180 0.000 2.511 21 K HA 0.501 4.821 4.320 -0.000 0.000 0.206 21 K C -0.326 176.010 176.600 -0.441 0.000 1.333 21 K CA 0.346 56.497 56.287 -0.228 0.000 0.957 21 K CB 0.895 33.304 32.500 -0.152 0.000 1.172 21 K HN 0.650 nan 8.250 nan 0.000 0.547 22 A N 0.899 123.387 122.820 -0.553 0.000 2.539 22 A HA 0.661 4.980 4.320 -0.000 0.000 0.296 22 A C -1.402 176.025 177.584 -0.262 0.000 1.073 22 A CA -0.581 51.111 52.037 -0.574 0.000 0.700 22 A CB 1.838 20.094 19.000 -1.241 0.000 1.296 22 A HN -0.094 nan 8.150 nan 0.000 0.405 23 V N 2.158 121.995 119.914 -0.128 0.000 2.482 23 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 23 V C -1.257 174.797 176.094 -0.068 0.000 1.026 23 V CA -0.417 61.806 62.300 -0.129 0.000 0.856 23 V CB 1.243 32.992 31.823 -0.123 0.000 1.001 23 V HN 0.674 nan 8.190 nan 0.000 0.424 24 L N 5.670 126.807 121.223 -0.143 0.000 2.259 24 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 24 L C -0.462 176.365 176.870 -0.072 0.000 1.051 24 L CA -0.073 54.787 54.840 0.032 0.000 0.824 24 L CB 0.237 42.378 42.059 0.136 0.000 1.206 24 L HN 0.407 nan 8.230 nan 0.000 0.429 25 F N 1.530 121.512 119.950 0.053 0.000 2.410 25 F HA 0.259 4.785 4.527 -0.000 0.000 0.349 25 F C 1.064 176.857 175.800 -0.011 0.000 1.117 25 F CA -0.685 57.309 58.000 -0.009 0.000 1.104 25 F CB 1.093 40.062 39.000 -0.052 0.000 1.122 25 F HN 0.472 nan 8.300 nan 0.000 0.483 29 G N 0.270 109.215 108.800 0.242 0.000 2.159 29 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 29 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 29 G C 0.643 175.642 174.900 0.165 0.000 0.977 29 G CA 0.749 45.975 45.100 0.211 0.000 0.652 29 G HN 0.471 nan 8.290 nan 0.000 0.531 30 V N -0.523 119.480 119.914 0.148 0.000 3.161 30 V HA 0.302 4.422 4.120 -0.000 0.000 0.221 30 V C 2.442 178.578 176.094 0.069 0.000 1.296 30 V CA 1.135 63.504 62.300 0.115 0.000 1.306 30 V CB -0.245 31.650 31.823 0.120 0.000 1.171 30 V HN 0.210 nan 8.190 nan 0.000 0.513 31 L N -1.087 120.130 121.223 -0.009 0.000 2.102 31 L HA 0.176 4.516 4.340 -0.000 0.000 0.202 31 L C 0.362 177.163 176.870 -0.115 0.000 1.076 31 L CA 1.410 56.118 54.840 -0.220 0.000 0.761 31 L CB -0.063 41.676 42.059 -0.533 0.000 0.921 31 L HN 0.204 nan 8.230 nan 0.000 0.444 32 F N -0.681 119.404 119.950 0.225 0.000 2.508 32 F HA 0.229 4.756 4.527 -0.000 0.000 0.325 32 F C 0.225 176.143 175.800 0.197 0.000 1.090 32 F CA -1.368 56.770 58.000 0.229 0.000 0.945 32 F CB 0.994 40.129 39.000 0.225 0.000 1.156 32 F HN -0.238 nan 8.300 nan 0.000 0.463 33 D N 1.746 122.377 120.400 0.384 0.000 2.713 33 D HA 0.147 4.787 4.640 -0.000 0.000 0.229 33 D C -0.112 176.350 176.300 0.271 0.000 1.136 33 D CA 0.054 54.221 54.000 0.279 0.000 1.010 33 D CB -0.119 40.806 40.800 0.208 0.000 1.084 33 D HN 0.454 nan 8.370 nan 0.000 0.495 37 N N -0.329 118.388 118.700 0.029 0.000 2.171 37 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 37 N C 1.595 177.145 175.510 0.067 0.000 1.021 37 N CA 1.270 54.250 53.050 -0.116 0.000 0.854 37 N CB -0.471 37.699 38.487 -0.528 0.000 0.994 37 N HN 0.444 nan 8.380 nan 0.000 0.426 38 H N 1.018 120.274 119.070 0.311 0.000 2.319 38 H HA 0.002 4.557 4.556 -0.000 0.000 0.299 38 H C 1.947 177.451 175.328 0.292 0.000 1.092 38 H CA 1.561 57.827 56.048 0.362 0.000 1.302 38 H CB -0.338 29.602 29.762 0.298 0.000 1.373 38 H HN 0.218 nan 8.280 nan 0.000 0.497 39 A N 1.017 123.983 122.820 0.243 0.000 1.883 39 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 39 A C 2.422 180.168 177.584 0.270 0.000 1.186 39 A CA 2.035 54.167 52.037 0.158 0.000 0.624 39 A CB -0.421 18.501 19.000 -0.131 0.000 0.822 39 A HN 0.386 nan 8.150 nan 0.000 0.444 40 E N 0.374 120.702 120.200 0.212 0.000 2.077 40 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 40 E C 2.198 178.930 176.600 0.220 0.000 0.989 40 E CA 1.796 58.323 56.400 0.213 0.000 0.800 40 E CB -0.378 29.399 29.700 0.128 0.000 0.746 40 E HN 0.499 nan 8.360 nan 0.000 0.452 41 S N -0.565 115.231 115.700 0.159 0.000 2.368 41 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 41 S C 1.649 176.308 174.600 0.098 0.000 1.030 41 S CA 1.247 59.495 58.200 0.079 0.000 0.999 41 S CB -0.617 62.597 63.200 0.024 0.000 0.844 41 S HN 0.448 nan 8.310 nan 0.000 0.459 42 W N 1.000 122.394 121.300 0.156 0.000 2.355 42 W HA -0.147 4.513 4.660 -0.000 0.000 0.309 42 W C 2.605 179.214 176.519 0.149 0.000 1.206 42 W CA 1.498 58.926 57.345 0.138 0.000 1.284 42 W CB -0.558 28.981 29.460 0.131 0.000 1.145 42 W HN 0.468 nan 8.180 nan 0.000 0.502 43 H N 0.582 119.867 119.070 0.357 0.000 2.319 43 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 43 H C 2.134 177.591 175.328 0.215 0.000 1.092 43 H CA 2.594 58.795 56.048 0.256 0.000 1.302 43 H CB -0.352 29.529 29.762 0.197 0.000 1.373 43 H HN 0.015 nan 8.280 nan 0.000 0.497 44 K N -0.238 120.168 120.400 0.010 0.000 2.057 44 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 44 K C 0.532 177.142 176.600 0.018 0.000 1.050 44 K CA 0.682 56.937 56.287 -0.054 0.000 0.935 44 K CB 0.078 32.611 32.500 0.056 0.000 0.715 44 K HN 0.155 nan 8.250 nan 0.000 0.439 48 R N 0.159 120.705 120.500 0.076 0.000 2.096 48 R HA 0.000 4.340 4.340 -0.000 0.000 0.235 48 R C 0.972 177.211 176.300 -0.101 0.000 1.127 48 R CA 1.749 57.842 56.100 -0.011 0.000 0.968 48 R CB -0.137 30.161 30.300 -0.003 0.000 0.861 48 R HN 0.144 nan 8.270 nan 0.000 0.440 49 F N -0.344 119.606 119.950 0.000 0.000 2.773 49 F HA 0.240 4.767 4.527 -0.000 0.000 0.304 49 F C 1.417 177.024 175.800 -0.322 0.000 1.129 49 F CA 0.695 58.660 58.000 -0.057 0.000 1.378 49 F CB 0.930 40.007 39.000 0.127 0.000 1.095 49 F HN 0.321 nan 8.300 nan 0.000 0.565 50 G N -0.238 108.492 108.800 -0.117 0.000 2.132 50 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.234 50 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.234 50 G C -0.096 174.638 174.900 -0.276 0.000 0.989 50 G CA -0.480 44.477 45.100 -0.238 0.000 0.676 50 G HN 0.176 nan 8.290 nan 0.000 0.522 51 F N 0.348 120.363 119.950 0.109 0.000 2.492 51 F HA 0.670 5.197 4.527 -0.000 0.000 0.327 51 F C 0.905 176.755 175.800 0.082 0.000 1.079 51 F CA -0.760 57.293 58.000 0.089 0.000 0.967 51 F CB 2.047 41.108 39.000 0.101 0.000 1.169 51 F HN 0.162 nan 8.300 nan 0.000 0.472 52 G N 2.802 111.781 108.800 0.299 0.000 2.607 52 G HA2 0.511 4.470 3.960 -0.000 0.000 0.332 52 G HA3 0.511 4.470 3.960 -0.000 0.000 0.332 52 G C -1.757 173.273 174.900 0.216 0.000 1.046 52 G CA -0.277 44.954 45.100 0.218 0.000 1.099 52 G HN 0.492 nan 8.290 nan 0.000 0.451 53 L N 3.696 125.071 121.223 0.254 0.000 2.342 53 L HA 0.558 4.898 4.340 -0.000 0.000 0.276 53 L C 0.579 177.687 176.870 0.396 0.000 0.997 53 L CA -0.621 54.370 54.840 0.251 0.000 0.838 53 L CB 1.548 43.728 42.059 0.201 0.000 1.224 53 L HN 0.459 nan 8.230 nan 0.000 0.416 54 S N 3.650 119.511 115.700 0.269 0.000 2.593 54 S HA 0.333 4.803 4.470 -0.000 0.000 0.269 54 S C 1.231 175.913 174.600 0.137 0.000 1.334 54 S CA -0.275 58.022 58.200 0.162 0.000 1.015 54 S CB 0.997 64.238 63.200 0.068 0.000 0.912 54 S HN 0.759 nan 8.310 nan 0.000 0.541 55 R N 0.930 121.436 120.500 0.010 0.000 2.103 55 R HA -0.139 4.200 4.340 -0.000 0.000 0.242 55 R C 2.177 178.635 176.300 0.263 0.000 1.142 55 R CA 2.168 58.353 56.100 0.142 0.000 0.960 55 R CB -0.463 29.903 30.300 0.109 0.000 0.858 55 R HN 0.753 nan 8.270 nan 0.000 0.439 56 E N 0.196 120.504 120.200 0.180 0.000 2.072 56 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 56 E C 1.773 178.456 176.600 0.137 0.000 0.985 56 E CA 1.032 57.537 56.400 0.175 0.000 0.801 56 E CB -0.021 29.717 29.700 0.064 0.000 0.750 56 E HN 0.329 nan 8.360 nan 0.000 0.452 57 E N 0.058 120.308 120.200 0.084 0.000 2.150 57 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 57 E C 1.944 178.551 176.600 0.011 0.000 0.985 57 E CA 0.808 57.215 56.400 0.011 0.000 0.814 57 E CB -0.059 29.671 29.700 0.050 0.000 0.752 57 E HN 0.259 nan 8.360 nan 0.000 0.466 58 A N 0.421 123.292 122.820 0.084 0.000 1.908 58 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 58 A C 0.846 178.410 177.584 -0.032 0.000 1.181 58 A CA 1.005 53.046 52.037 0.007 0.000 0.627 58 A CB -0.649 18.385 19.000 0.057 0.000 0.818 58 A HN 0.267 nan 8.150 nan 0.000 0.445 62 E N 1.326 121.520 120.200 -0.010 0.000 2.652 62 E HA 0.178 4.528 4.350 -0.000 0.000 0.255 62 E C 1.296 177.887 176.600 -0.014 0.000 0.952 62 E CA 1.583 57.967 56.400 -0.026 0.000 0.947 62 E CB 0.165 29.877 29.700 0.019 0.000 0.912 62 E HN 0.603 nan 8.360 nan 0.000 0.489 63 G N 4.322 113.098 108.800 -0.040 0.000 2.258 63 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.233 63 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.233 63 G C 0.463 175.337 174.900 -0.043 0.000 1.006 63 G CA 0.201 45.281 45.100 -0.033 0.000 0.620 63 G HN 0.624 nan 8.290 nan 0.000 0.511 64 R N 2.016 122.485 120.500 -0.052 0.000 2.594 64 R HA 0.479 4.819 4.340 -0.000 0.000 0.272 64 R C 1.334 177.574 176.300 -0.100 0.000 1.074 64 R CA 0.473 56.530 56.100 -0.071 0.000 1.105 64 R CB 0.255 30.500 30.300 -0.093 0.000 1.008 64 R HN 0.423 nan 8.270 nan 0.000 0.472 65 T N 0.840 115.337 114.554 -0.096 0.000 2.937 65 T HA 0.029 4.379 4.350 -0.000 0.000 0.316 65 T C 1.532 176.155 174.700 -0.128 0.000 1.079 65 T CA -0.180 61.854 62.100 -0.111 0.000 1.131 65 T CB 1.278 70.076 68.868 -0.116 0.000 1.000 65 T HN 0.703 nan 8.240 nan 0.000 0.549 66 G N 1.841 110.601 108.800 -0.067 0.000 2.513 66 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 66 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 66 G C 1.792 176.669 174.900 -0.039 0.000 1.160 66 G CA 0.929 46.086 45.100 0.096 0.000 0.767 66 G HN 1.189 nan 8.290 nan 0.000 0.571 67 A N 0.338 123.098 122.820 -0.100 0.000 1.902 67 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 67 A C 2.670 180.172 177.584 -0.138 0.000 1.181 67 A CA 2.425 54.401 52.037 -0.102 0.000 0.623 67 A CB -0.828 18.112 19.000 -0.100 0.000 0.818 67 A HN 0.487 nan 8.150 nan 0.000 0.443 68 S N -1.128 114.481 115.700 -0.151 0.000 2.368 68 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 68 S C 2.077 176.510 174.600 -0.277 0.000 1.029 68 S CA 2.132 60.232 58.200 -0.167 0.000 0.988 68 S CB -0.638 62.489 63.200 -0.123 0.000 0.838 68 S HN 0.601 nan 8.310 nan 0.000 0.462 69 T N 2.592 116.922 114.554 -0.374 0.000 2.684 69 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 69 T C 1.709 176.120 174.700 -0.482 0.000 1.036 69 T CA 1.748 63.497 62.100 -0.584 0.000 1.148 69 T CB -0.451 67.958 68.868 -0.766 0.000 0.863 69 T HN 0.421 nan 8.240 nan 0.000 0.436 70 I N 1.475 121.831 120.570 -0.356 0.000 2.226 70 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 70 I C 2.403 178.296 176.117 -0.374 0.000 1.100 70 I CA 1.000 62.092 61.300 -0.346 0.000 1.374 70 I CB -0.375 37.506 38.000 -0.199 0.000 1.057 70 I HN 0.155 nan 8.210 nan 0.000 0.413 71 N N 0.879 119.424 118.700 -0.258 0.000 2.244 71 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 71 N C 1.885 177.277 175.510 -0.197 0.000 1.016 71 N CA 1.194 54.128 53.050 -0.194 0.000 0.866 71 N CB -0.252 38.164 38.487 -0.118 0.000 0.980 71 N HN 0.335 nan 8.380 nan 0.000 0.430 72 I N 0.225 120.654 120.570 -0.235 0.000 2.127 72 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 72 I C 1.973 177.981 176.117 -0.182 0.000 1.075 72 I CA 0.924 62.105 61.300 -0.199 0.000 1.334 72 I CB -0.221 37.617 38.000 -0.271 0.000 1.040 72 I HN -0.079 nan 8.210 nan 0.000 0.405 73 V N -0.469 119.291 119.914 -0.257 0.000 2.427 73 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 73 V C 2.529 178.489 176.094 -0.223 0.000 1.051 73 V CA 2.050 64.220 62.300 -0.216 0.000 1.048 73 V CB -0.552 31.106 31.823 -0.276 0.000 0.666 73 V HN 0.449 nan 8.190 nan 0.000 0.456 74 S N -0.282 115.196 115.700 -0.370 0.000 2.356 74 S HA -0.209 4.260 4.470 -0.000 0.000 0.223 74 S C 2.220 176.740 174.600 -0.133 0.000 1.032 74 S CA 1.532 59.593 58.200 -0.232 0.000 1.005 74 S CB -0.234 62.816 63.200 -0.250 0.000 0.867 74 S HN 0.527 nan 8.310 nan 0.000 0.449 75 R N 0.764 121.189 120.500 -0.124 0.000 2.091 75 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 75 R C 2.712 178.980 176.300 -0.053 0.000 1.136 75 R CA 1.814 57.866 56.100 -0.080 0.000 0.959 75 R CB -0.392 29.878 30.300 -0.051 0.000 0.856 75 R HN 0.606 nan 8.270 nan 0.000 0.437 76 R N 0.700 121.177 120.500 -0.039 0.000 2.115 76 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 76 R C 1.315 177.623 176.300 0.012 0.000 1.100 76 R CA 1.399 57.494 56.100 -0.008 0.000 0.980 76 R CB -0.084 30.217 30.300 0.002 0.000 0.875 76 R HN 0.268 nan 8.270 nan 0.000 0.445 77 E N 0.223 120.441 120.200 0.030 0.000 2.250 77 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 77 E C 1.541 178.160 176.600 0.033 0.000 0.986 77 E CA 0.485 56.926 56.400 0.069 0.000 0.849 77 E CB 0.399 30.202 29.700 0.173 0.000 0.797 77 E HN 0.386 nan 8.360 nan 0.000 0.482 78 R N -1.215 119.265 120.500 -0.034 0.000 2.517 78 R HA 0.164 4.504 4.340 -0.000 0.000 0.265 78 R C 0.941 177.146 176.300 -0.157 0.000 0.921 78 R CA 0.526 56.548 56.100 -0.131 0.000 1.054 78 R CB 1.463 31.568 30.300 -0.325 0.000 1.340 78 R HN 0.174 nan 8.270 nan 0.000 0.551 79 G N 2.191 110.927 108.800 -0.107 0.000 2.148 79 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 79 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 79 G C -0.224 174.702 174.900 0.044 0.000 0.981 79 G CA 1.088 46.179 45.100 -0.015 0.000 0.670 79 G HN 0.661 nan 8.290 nan 0.000 0.528 80 H N -1.961 117.134 119.070 0.042 0.000 3.016 80 H HA 0.712 5.268 4.556 -0.000 0.000 0.362 80 H C -0.668 174.677 175.328 0.027 0.000 1.233 80 H CA -0.917 55.151 56.048 0.033 0.000 1.124 80 H CB 0.559 30.345 29.762 0.039 0.000 1.850 80 H HN -0.034 nan 8.280 nan 0.000 0.549 81 D N 0.463 120.976 120.400 0.189 0.000 2.378 81 D HA 0.362 5.002 4.640 -0.000 0.000 0.238 81 D C 0.503 176.945 176.300 0.237 0.000 1.180 81 D CA 0.446 54.518 54.000 0.119 0.000 0.895 81 D CB 0.684 41.525 40.800 0.068 0.000 1.192 81 D HN 0.807 nan 8.370 nan 0.000 0.438 82 A N 0.918 123.806 122.820 0.114 0.000 2.366 82 A HA 0.436 4.755 4.320 -0.000 0.000 0.249 82 A C 0.722 178.373 177.584 0.113 0.000 1.084 82 A CA -0.401 51.725 52.037 0.149 0.000 0.794 82 A CB 0.032 19.072 19.000 0.067 0.000 1.034 82 A HN 0.583 nan 8.150 nan 0.000 0.491 83 T N -0.891 113.735 114.554 0.119 0.000 2.849 83 T HA 0.276 4.626 4.350 -0.000 0.000 0.284 83 T C 0.822 175.554 174.700 0.053 0.000 1.004 83 T CA 0.124 62.268 62.100 0.073 0.000 1.021 83 T CB 0.726 69.637 68.868 0.072 0.000 1.013 83 T HN 0.669 nan 8.240 nan 0.000 0.527 84 E N 0.181 120.401 120.200 0.034 0.000 2.070 84 E HA -0.229 4.120 4.350 -0.000 0.000 0.197 84 E C 2.041 178.663 176.600 0.035 0.000 1.004 84 E CA 1.592 58.005 56.400 0.022 0.000 0.805 84 E CB -0.078 29.629 29.700 0.012 0.000 0.744 84 E HN 0.906 nan 8.360 nan 0.000 0.451 85 E N 0.954 121.183 120.200 0.049 0.000 2.058 85 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 85 E C 1.850 178.502 176.600 0.087 0.000 0.997 85 E CA 1.363 57.802 56.400 0.065 0.000 0.801 85 E CB 0.062 29.803 29.700 0.069 0.000 0.746 85 E HN 0.256 nan 8.360 nan 0.000 0.450 86 E N 0.246 120.508 120.200 0.103 0.000 2.051 86 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 86 E C 2.229 178.844 176.600 0.025 0.000 0.991 86 E CA 1.381 57.855 56.400 0.125 0.000 0.799 86 E CB -0.099 29.714 29.700 0.189 0.000 0.748 86 E HN 0.368 nan 8.360 nan 0.000 0.449 87 I N 1.142 121.727 120.570 0.024 0.000 2.179 87 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 87 I C 2.591 178.718 176.117 0.017 0.000 1.088 87 I CA 1.128 62.427 61.300 -0.001 0.000 1.357 87 I CB -0.197 37.800 38.000 -0.005 0.000 1.051 87 I HN 0.032 nan 8.210 nan 0.000 0.409 88 K N 1.309 121.729 120.400 0.033 0.000 2.057 88 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 88 K C 2.181 178.817 176.600 0.060 0.000 1.049 88 K CA 1.562 57.885 56.287 0.060 0.000 0.931 88 K CB -0.100 32.431 32.500 0.052 0.000 0.714 88 K HN 0.306 nan 8.250 nan 0.000 0.440 89 A N 1.328 124.177 122.820 0.048 0.000 1.902 89 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 89 A C 2.085 179.626 177.584 -0.072 0.000 1.181 89 A CA 1.402 53.496 52.037 0.094 0.000 0.623 89 A CB -0.485 18.672 19.000 0.262 0.000 0.818 89 A HN 0.332 nan 8.150 nan 0.000 0.443 90 I N -2.333 117.996 120.570 -0.402 0.000 2.202 90 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 90 I C 2.459 178.436 176.117 -0.233 0.000 1.091 90 I CA 1.584 62.502 61.300 -0.636 0.000 1.368 90 I CB -0.441 37.217 38.000 -0.570 0.000 1.058 90 I HN 0.457 nan 8.210 nan 0.000 0.410 91 Y N 1.488 121.667 120.300 -0.202 0.000 2.165 91 Y HA -0.342 4.208 4.550 -0.000 0.000 0.286 91 Y C 2.741 178.545 175.900 -0.160 0.000 1.155 91 Y CA 2.084 60.074 58.100 -0.183 0.000 1.164 91 Y CB -0.446 37.966 38.460 -0.080 0.000 0.978 91 Y HN 0.201 nan 8.280 nan 0.000 0.513 92 Q N -0.410 119.330 119.800 -0.101 0.000 2.084 92 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 92 Q C 2.339 178.251 176.000 -0.146 0.000 0.978 92 Q CA 1.709 57.437 55.803 -0.125 0.000 0.844 92 Q CB -0.374 28.359 28.738 -0.009 0.000 0.898 92 Q HN 0.516 nan 8.270 nan 0.000 0.426 93 A N 1.192 123.971 122.820 -0.068 0.000 1.933 93 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 93 A C 2.079 179.583 177.584 -0.133 0.000 1.175 93 A CA 1.591 53.621 52.037 -0.011 0.000 0.628 93 A CB -0.593 18.538 19.000 0.218 0.000 0.814 93 A HN 0.326 nan 8.150 nan 0.000 0.444 94 K N -0.624 119.596 120.400 -0.300 0.000 2.057 94 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 94 K C 1.995 178.348 176.600 -0.413 0.000 1.050 94 K CA 1.847 57.862 56.287 -0.454 0.000 0.935 94 K CB -0.480 31.494 32.500 -0.876 0.000 0.715 94 K HN 0.437 nan 8.250 nan 0.000 0.439 95 T N 1.588 115.828 114.554 -0.523 0.000 2.652 95 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 95 T C 1.613 176.208 174.700 -0.174 0.000 1.039 95 T CA 1.831 63.683 62.100 -0.414 0.000 1.153 95 T CB -0.193 68.386 68.868 -0.482 0.000 0.863 95 T HN 0.430 nan 8.240 nan 0.000 0.428 96 E N 0.338 120.450 120.200 -0.146 0.000 2.110 96 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 96 E C 2.324 178.893 176.600 -0.051 0.000 0.988 96 E CA 0.990 57.346 56.400 -0.074 0.000 0.804 96 E CB -0.072 29.593 29.700 -0.058 0.000 0.745 96 E HN 0.368 nan 8.360 nan 0.000 0.458 97 E N 0.552 120.714 120.200 -0.063 0.000 2.047 97 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 97 E C 1.614 178.188 176.600 -0.043 0.000 0.987 97 E CA 0.902 57.272 56.400 -0.050 0.000 0.799 97 E CB -0.317 29.352 29.700 -0.052 0.000 0.752 97 E HN 0.256 nan 8.360 nan 0.000 0.449 98 F N 1.269 121.106 119.950 -0.187 0.000 2.095 98 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 98 F C 1.608 177.307 175.800 -0.168 0.000 1.104 98 F CA 1.693 59.571 58.000 -0.204 0.000 1.232 98 F CB -0.186 38.652 39.000 -0.271 0.000 0.987 98 F HN 0.071 nan 8.300 nan 0.000 0.475 99 N N 0.607 119.371 118.700 0.106 0.000 2.609 99 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 99 N C 1.180 176.654 175.510 -0.060 0.000 1.157 99 N CA 0.778 53.850 53.050 0.037 0.000 0.918 99 N CB -0.257 38.253 38.487 0.039 0.000 0.978 99 N HN 0.456 nan 8.380 nan 0.000 0.448 100 K N -0.909 119.433 120.400 -0.097 0.000 2.367 100 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 100 K C 0.341 176.869 176.600 -0.121 0.000 1.027 100 K CA -0.053 56.178 56.287 -0.092 0.000 1.075 100 K CB 0.584 33.043 32.500 -0.069 0.000 0.845 100 K HN 0.057 nan 8.250 nan 0.000 0.529 101 C N 0.400 119.583 119.300 -0.194 0.000 3.119 101 C HA 0.517 4.977 4.460 -0.000 0.000 0.359 101 C C -2.380 172.481 174.990 -0.215 0.000 1.486 101 C CA -2.305 56.604 59.018 -0.182 0.000 1.556 101 C CB 1.406 29.046 27.740 -0.167 0.000 2.063 101 C HN 0.135 nan 8.230 nan 0.000 0.454 102 P HA 0.068 nan 4.420 nan 0.000 0.264 102 P C -1.159 176.042 177.300 -0.164 0.000 1.179 102 P CA 0.580 63.602 63.100 -0.130 0.000 0.763 102 P CB 0.114 31.760 31.700 -0.090 0.000 0.806 103 K N 1.572 121.907 120.400 -0.109 0.000 2.530 103 K HA 0.155 4.475 4.320 -0.000 0.000 0.280 103 K C 0.735 177.292 176.600 -0.071 0.000 1.004 103 K CA 0.101 56.333 56.287 -0.092 0.000 1.071 103 K CB -0.089 32.378 32.500 -0.055 0.000 0.876 103 K HN 0.491 nan 8.250 nan 0.000 0.487 104 A N 3.973 126.747 122.820 -0.076 0.000 2.477 104 A HA 0.012 4.332 4.320 -0.000 0.000 0.246 104 A C -0.067 177.604 177.584 0.145 0.000 1.078 104 A CA -0.211 51.844 52.037 0.031 0.000 0.770 104 A CB 0.103 19.159 19.000 0.094 0.000 1.011 104 A HN 0.748 nan 8.150 nan 0.000 0.494 105 E N 1.260 121.560 120.200 0.166 0.000 2.418 105 E HA 0.086 4.436 4.350 -0.000 0.000 0.261 105 E C 0.388 177.189 176.600 0.335 0.000 1.070 105 E CA 0.067 56.586 56.400 0.197 0.000 0.931 105 E CB 0.537 30.315 29.700 0.130 0.000 0.954 105 E HN 0.632 nan 8.360 nan 0.000 0.439 109 G N 0.842 109.684 108.800 0.071 0.000 2.284 109 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.247 109 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.247 109 G C 1.021 175.956 174.900 0.057 0.000 1.012 109 G CA 0.729 45.866 45.100 0.062 0.000 0.618 109 G HN 0.921 nan 8.290 nan 0.000 0.521 110 A N 0.010 122.878 122.820 0.081 0.000 1.855 110 A HA 0.380 4.700 4.320 -0.000 0.000 0.215 110 A C 2.372 179.955 177.584 -0.001 0.000 1.191 110 A CA 2.318 54.370 52.037 0.026 0.000 0.613 110 A CB -0.383 18.639 19.000 0.036 0.000 0.829 110 A HN 1.324 nan 8.150 nan 0.000 0.442 111 L N 0.226 121.548 121.223 0.166 0.000 2.046 111 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 111 L C 2.236 179.102 176.870 -0.007 0.000 1.077 111 L CA 2.738 57.672 54.840 0.157 0.000 0.747 111 L CB -0.679 41.454 42.059 0.123 0.000 0.896 111 L HN 0.618 nan 8.230 nan 0.000 0.432 112 E N -1.067 119.121 120.200 -0.020 0.000 2.051 112 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 112 E C 2.233 178.758 176.600 -0.125 0.000 0.991 112 E CA 1.700 58.066 56.400 -0.056 0.000 0.799 112 E CB -0.227 29.452 29.700 -0.034 0.000 0.748 112 E HN 0.365 nan 8.360 nan 0.000 0.449 113 V N 0.801 120.621 119.914 -0.157 0.000 2.407 113 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 113 V C 2.256 178.125 176.094 -0.376 0.000 1.055 113 V CA 1.451 63.573 62.300 -0.296 0.000 1.049 113 V CB -0.225 31.423 31.823 -0.292 0.000 0.662 113 V HN 0.328 nan 8.190 nan 0.000 0.455 114 L N -0.663 120.358 121.223 -0.337 0.000 2.083 114 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 114 L C 2.562 179.246 176.870 -0.310 0.000 1.083 114 L CA 2.110 56.700 54.840 -0.416 0.000 0.752 114 L CB -0.822 40.916 42.059 -0.535 0.000 0.899 114 L HN 0.309 nan 8.230 nan 0.000 0.433 115 T N -0.589 113.834 114.554 -0.218 0.000 2.821 115 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 115 T C 1.928 176.541 174.700 -0.145 0.000 1.046 115 T CA 1.181 63.189 62.100 -0.153 0.000 1.139 115 T CB 0.001 68.811 68.868 -0.097 0.000 0.871 115 T HN 0.272 nan 8.240 nan 0.000 0.454 116 K N 0.446 120.738 120.400 -0.180 0.000 2.057 116 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 116 K C 2.185 178.698 176.600 -0.145 0.000 1.050 116 K CA 1.032 57.239 56.287 -0.135 0.000 0.935 116 K CB -0.234 32.166 32.500 -0.168 0.000 0.715 116 K HN 0.302 nan 8.250 nan 0.000 0.439 117 I N 1.088 121.471 120.570 -0.311 0.000 2.179 117 I HA -0.290 3.879 4.170 -0.000 0.000 0.242 117 I C 2.403 178.448 176.117 -0.119 0.000 1.088 117 I CA 1.150 62.297 61.300 -0.255 0.000 1.357 117 I CB -0.120 37.651 38.000 -0.380 0.000 1.051 117 I HN 0.041 nan 8.210 nan 0.000 0.409 118 K N 0.928 121.237 120.400 -0.151 0.000 2.063 118 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 118 K C 2.155 178.720 176.600 -0.059 0.000 1.048 118 K CA 1.701 57.921 56.287 -0.110 0.000 0.928 118 K CB -0.205 32.205 32.500 -0.150 0.000 0.713 118 K HN 0.118 nan 8.250 nan 0.000 0.442 119 S N 0.602 116.270 115.700 -0.053 0.000 2.399 119 S HA -0.113 4.356 4.470 -0.000 0.000 0.231 119 S C 1.297 175.899 174.600 0.003 0.000 1.022 119 S CA 1.362 59.549 58.200 -0.023 0.000 0.983 119 S CB -0.236 62.953 63.200 -0.019 0.000 0.803 119 S HN 0.399 nan 8.310 nan 0.000 0.480 120 E N 0.044 120.256 120.200 0.020 0.000 2.502 120 E HA 0.199 4.549 4.350 -0.000 0.000 0.194 120 E C 1.278 177.899 176.600 0.034 0.000 1.062 120 E CA 0.289 56.717 56.400 0.048 0.000 0.867 120 E CB -0.024 29.743 29.700 0.112 0.000 0.888 120 E HN 0.527 nan 8.360 nan 0.000 0.510 121 G N 0.797 109.608 108.800 0.017 0.000 2.157 121 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.248 121 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.248 121 G C 0.164 175.078 174.900 0.024 0.000 0.979 121 G CA -0.045 45.067 45.100 0.020 0.000 0.650 121 G HN 0.157 nan 8.290 nan 0.000 0.529 122 L N 0.727 121.959 121.223 0.015 0.000 2.439 122 L HA 0.541 4.881 4.340 -0.000 0.000 0.261 122 L C 0.651 177.515 176.870 -0.010 0.000 1.153 122 L CA -0.343 54.496 54.840 -0.002 0.000 0.808 122 L CB 1.062 43.128 42.059 0.012 0.000 1.126 122 L HN 0.066 nan 8.230 nan 0.000 0.460 123 T N 2.447 116.988 114.554 -0.021 0.000 2.781 123 T HA 0.347 4.697 4.350 -0.000 0.000 0.305 123 T C -2.297 172.428 174.700 0.042 0.000 1.001 123 T CA -1.110 61.016 62.100 0.043 0.000 0.950 123 T CB 1.128 70.111 68.868 0.191 0.000 0.955 123 T HN 0.307 nan 8.240 nan 0.000 0.471 127 V N 2.867 122.726 119.914 -0.092 0.000 2.419 127 V HA 0.770 4.890 4.120 -0.000 0.000 0.287 127 V C -0.189 175.790 176.094 -0.191 0.000 1.017 127 V CA -0.191 61.999 62.300 -0.184 0.000 0.844 127 V CB 1.744 33.376 31.823 -0.318 0.000 1.011 127 V HN 0.980 nan 8.190 nan 0.000 0.429 128 T N 2.633 117.072 114.554 -0.190 0.000 2.912 128 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 128 T C 0.975 175.585 174.700 -0.150 0.000 1.052 128 T CA 0.373 62.388 62.100 -0.142 0.000 0.996 128 T CB 1.851 70.656 68.868 -0.105 0.000 1.070 128 T HN 0.743 nan 8.240 nan 0.000 0.465 129 G N 1.991 110.719 108.800 -0.119 0.000 2.920 129 G HA2 0.165 4.125 3.960 -0.000 0.000 0.208 129 G HA3 0.165 4.125 3.960 -0.000 0.000 0.208 129 G C 0.656 175.504 174.900 -0.087 0.000 1.159 129 G CA -0.067 44.971 45.100 -0.104 0.000 0.784 129 G HN 0.687 nan 8.290 nan 0.000 0.535 130 S N -0.218 115.428 115.700 -0.090 0.000 2.564 130 S HA 0.570 5.040 4.470 -0.000 0.000 0.278 130 S C 0.716 175.289 174.600 -0.045 0.000 1.333 130 S CA 0.037 58.200 58.200 -0.061 0.000 1.048 130 S CB 0.908 64.066 63.200 -0.070 0.000 0.900 130 S HN 0.400 nan 8.310 nan 0.000 0.505 136 L N 2.296 123.534 121.223 0.025 0.000 2.141 136 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 136 L C 1.426 178.313 176.870 0.028 0.000 1.094 136 L CA 1.856 56.724 54.840 0.047 0.000 0.763 136 L CB -0.457 41.627 42.059 0.040 0.000 0.908 136 L HN 0.798 nan 8.230 nan 0.000 0.437 137 D N -0.398 119.988 120.400 -0.024 0.000 2.097 137 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 137 D C 2.276 178.497 176.300 -0.132 0.000 0.989 137 D CA 1.149 55.069 54.000 -0.132 0.000 0.827 137 D CB -0.051 40.679 40.800 -0.117 0.000 0.966 137 D HN 0.173 nan 8.370 nan 0.000 0.456 138 R N 0.398 120.899 120.500 0.001 0.000 2.081 138 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 138 R C 2.406 178.871 176.300 0.275 0.000 1.131 138 R CA 0.751 56.907 56.100 0.093 0.000 0.960 138 R CB -0.671 29.640 30.300 0.019 0.000 0.856 138 R HN 0.175 nan 8.270 nan 0.000 0.436 139 L N 0.205 121.614 121.223 0.309 0.000 2.046 139 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 139 L C 2.139 179.233 176.870 0.373 0.000 1.077 139 L CA 1.710 56.828 54.840 0.464 0.000 0.747 139 L CB -0.560 41.702 42.059 0.338 0.000 0.896 139 L HN 0.314 nan 8.230 nan 0.000 0.432 140 N N -0.742 118.073 118.700 0.192 0.000 2.120 140 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 140 N C 1.932 177.529 175.510 0.146 0.000 1.024 140 N CA 1.428 54.551 53.050 0.122 0.000 0.852 140 N CB -0.016 38.465 38.487 -0.010 0.000 1.003 140 N HN 0.271 nan 8.380 nan 0.000 0.424 141 H N -0.548 118.569 119.070 0.078 0.000 2.529 141 H HA 0.175 4.731 4.556 -0.000 0.000 0.277 141 H C 1.145 176.441 175.328 -0.054 0.000 0.999 141 H CA 0.662 56.721 56.048 0.019 0.000 1.256 141 H CB 0.042 29.818 29.762 0.023 0.000 1.402 141 H HN 0.405 nan 8.280 nan 0.000 0.566 142 N N -0.410 118.289 118.700 -0.003 0.000 2.414 142 N HA -0.015 4.725 4.740 -0.000 0.000 0.177 142 N C -0.576 174.450 175.510 -0.807 0.000 1.062 142 N CA 0.347 53.133 53.050 -0.441 0.000 0.890 142 N CB 0.709 38.847 38.487 -0.582 0.000 1.070 142 N HN 0.106 nan 8.380 nan 0.000 0.454 143 F N 1.440 121.433 119.950 0.073 0.000 2.622 143 F HA 0.413 4.939 4.527 -0.000 0.000 0.338 143 F C -2.512 173.274 175.800 -0.023 0.000 1.334 143 F CA -2.324 55.668 58.000 -0.013 0.000 1.179 143 F CB 1.169 40.175 39.000 0.010 0.000 1.471 143 F HN -0.265 nan 8.300 nan 0.000 0.576 144 P HA 0.190 nan 4.420 nan 0.000 0.266 144 P C 0.994 178.308 177.300 0.023 0.000 1.215 144 P CA 0.783 63.921 63.100 0.063 0.000 0.763 144 P CB 0.855 32.580 31.700 0.042 0.000 0.806 145 G N 3.387 112.204 108.800 0.029 0.000 2.166 145 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 145 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 145 G C 0.828 175.683 174.900 -0.076 0.000 0.986 145 G CA 0.002 45.098 45.100 -0.007 0.000 0.683 145 G HN 0.442 nan 8.290 nan 0.000 0.527 146 I N -0.975 119.503 120.570 -0.153 0.000 2.339 146 I HA 0.278 4.448 4.170 -0.000 0.000 0.245 146 I C 1.230 177.024 176.117 -0.539 0.000 1.096 146 I CA 0.783 61.814 61.300 -0.447 0.000 1.408 146 I CB -0.796 36.754 38.000 -0.751 0.000 1.092 146 I HN 0.102 nan 8.210 nan 0.000 0.423 147 F N 0.840 120.791 119.950 0.002 0.000 2.470 147 F HA 0.519 5.046 4.527 -0.000 0.000 0.329 147 F C 0.567 176.380 175.800 0.022 0.000 1.072 147 F CA -0.660 57.342 58.000 0.002 0.000 0.989 147 F CB 0.829 39.825 39.000 -0.007 0.000 1.193 147 F HN -0.080 nan 8.300 nan 0.000 0.481 148 Q N 0.489 120.434 119.800 0.242 0.000 2.365 148 Q HA 0.544 4.884 4.340 -0.000 0.000 0.269 148 Q C 0.441 176.514 176.000 0.121 0.000 1.061 148 Q CA -0.678 55.211 55.803 0.142 0.000 0.816 148 Q CB 2.345 31.148 28.738 0.109 0.000 1.325 148 Q HN 0.868 nan 8.270 nan 0.000 0.446 149 A N 2.693 125.565 122.820 0.087 0.000 1.940 149 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 149 A C 1.407 179.026 177.584 0.058 0.000 1.176 149 A CA 1.982 54.057 52.037 0.064 0.000 0.631 149 A CB -0.445 18.592 19.000 0.061 0.000 0.814 149 A HN 0.876 nan 8.150 nan 0.000 0.446 150 N N -0.319 118.418 118.700 0.061 0.000 2.550 150 N HA 0.030 4.770 4.740 -0.000 0.000 0.186 150 N C 0.502 176.047 175.510 0.058 0.000 1.110 150 N CA 0.491 53.573 53.050 0.052 0.000 0.912 150 N CB -0.236 38.276 38.487 0.043 0.000 0.968 150 N HN 0.498 nan 8.380 nan 0.000 0.448 154 T N 1.168 115.549 114.554 -0.288 0.000 2.858 154 T HA 0.807 5.157 4.350 -0.000 0.000 0.285 154 T C 1.314 175.851 174.700 -0.272 0.000 1.052 154 T CA 0.096 62.001 62.100 -0.325 0.000 1.009 154 T CB 2.170 70.743 68.868 -0.492 0.000 1.241 154 T HN 1.295 nan 8.240 nan 0.000 0.542 155 A N 0.532 123.226 122.820 -0.210 0.000 1.997 155 A HA -0.006 4.314 4.320 -0.000 0.000 0.221 155 A C 1.769 179.326 177.584 -0.044 0.000 1.172 155 A CA 2.038 54.001 52.037 -0.122 0.000 0.645 155 A CB -1.361 17.581 19.000 -0.096 0.000 0.813 155 A HN 1.068 nan 8.150 nan 0.000 0.454 156 F N -1.411 118.500 119.950 -0.066 0.000 2.797 156 F HA 0.228 4.755 4.527 -0.000 0.000 0.302 156 F C 0.939 176.706 175.800 -0.055 0.000 1.130 156 F CA 0.381 58.344 58.000 -0.061 0.000 1.387 156 F CB -0.049 38.924 39.000 -0.045 0.000 1.107 156 F HN 0.077 nan 8.300 nan 0.000 0.577 157 D N 1.103 121.565 120.400 0.104 0.000 2.289 157 D HA 0.018 4.658 4.640 -0.000 0.000 0.207 157 D C 0.470 176.804 176.300 0.056 0.000 0.966 157 D CA 1.210 55.273 54.000 0.104 0.000 0.868 157 D CB 0.655 41.426 40.800 -0.048 0.000 0.943 157 D HN 0.285 nan 8.370 nan 0.000 0.514 158 V N -2.911 117.011 119.914 0.012 0.000 3.007 158 V HA 0.382 4.501 4.120 -0.000 0.000 0.311 158 V C 0.501 176.559 176.094 -0.059 0.000 1.120 158 V CA -1.014 61.279 62.300 -0.013 0.000 0.980 158 V CB 2.520 34.332 31.823 -0.019 0.000 1.033 158 V HN -0.249 nan 8.190 nan 0.000 0.429 159 K N 1.175 121.514 120.400 -0.102 0.000 2.044 159 K HA 0.141 4.460 4.320 -0.000 0.000 0.204 159 K C -0.355 176.002 176.600 -0.405 0.000 1.049 159 K CA 1.295 57.398 56.287 -0.307 0.000 0.945 159 K CB -0.082 32.148 32.500 -0.451 0.000 0.724 159 K HN 0.698 nan 8.250 nan 0.000 0.440 160 Y N 0.717 120.998 120.300 -0.032 0.000 2.341 160 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 160 Y C 0.808 176.679 175.900 -0.049 0.000 1.014 160 Y CA -0.904 57.174 58.100 -0.038 0.000 1.111 160 Y CB 1.750 40.195 38.460 -0.025 0.000 1.194 160 Y HN 0.010 nan 8.280 nan 0.000 0.462 161 G N 1.818 110.665 108.800 0.078 0.000 2.531 161 G HA2 0.409 4.369 3.960 -0.000 0.000 0.313 161 G HA3 0.409 4.369 3.960 -0.000 0.000 0.313 161 G C -0.990 173.923 174.900 0.022 0.000 1.238 161 G CA -1.235 43.870 45.100 0.008 0.000 0.994 161 G HN 0.549 nan 8.290 nan 0.000 0.493 162 K N 1.004 121.401 120.400 -0.005 0.000 2.550 162 K HA 0.046 4.365 4.320 -0.000 0.000 0.280 162 K C -1.600 175.014 176.600 0.023 0.000 0.987 162 K CA -0.369 55.932 56.287 0.024 0.000 1.048 162 K CB 0.947 33.464 32.500 0.028 0.000 0.879 162 K HN 0.233 nan 8.250 nan 0.000 0.491 163 P HA -0.059 nan 4.420 nan 0.000 0.257 163 P C -0.568 176.759 177.300 0.045 0.000 1.281 163 P CA 0.055 63.181 63.100 0.044 0.000 0.826 163 P CB 0.194 31.912 31.700 0.031 0.000 1.237 164 N N 2.524 121.247 118.700 0.038 0.000 2.458 164 N HA -0.002 4.738 4.740 -0.000 0.000 0.258 164 N C -1.252 174.298 175.510 0.067 0.000 1.219 164 N CA -0.960 52.108 53.050 0.031 0.000 0.902 164 N CB 1.036 39.544 38.487 0.035 0.000 1.076 164 N HN 0.007 nan 8.380 nan 0.000 0.455 165 P HA -0.078 nan 4.420 nan 0.000 0.234 165 P C 0.789 178.159 177.300 0.117 0.000 1.167 165 P CA 0.609 63.787 63.100 0.129 0.000 0.763 165 P CB 0.446 32.209 31.700 0.105 0.000 0.835 166 E N 1.559 121.804 120.200 0.075 0.000 2.086 166 E HA -0.195 4.155 4.350 -0.000 0.000 0.205 166 E C -0.700 175.909 176.600 0.016 0.000 1.027 166 E CA 2.519 58.958 56.400 0.065 0.000 0.830 166 E CB -1.787 27.977 29.700 0.106 0.000 0.751 166 E HN 0.227 nan 8.360 nan 0.000 0.456 167 P HA -0.153 nan 4.420 nan 0.000 0.215 167 P C 0.869 178.022 177.300 -0.244 0.000 1.153 167 P CA 1.491 64.465 63.100 -0.211 0.000 0.853 167 P CB -0.188 31.285 31.700 -0.378 0.000 0.788 168 Y N -1.020 119.294 120.300 0.023 0.000 2.220 168 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 168 Y C 1.763 177.691 175.900 0.047 0.000 1.129 168 Y CA 0.305 58.422 58.100 0.029 0.000 1.161 168 Y CB -1.335 37.136 38.460 0.019 0.000 0.997 168 Y HN -0.147 nan 8.280 nan 0.000 0.522 172 L N 0.835 122.173 121.223 0.191 0.000 2.042 172 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 172 L C 2.493 179.427 176.870 0.107 0.000 1.076 172 L CA 2.126 57.096 54.840 0.216 0.000 0.749 172 L CB -0.399 41.773 42.059 0.188 0.000 0.893 172 L HN 0.563 nan 8.230 nan 0.000 0.432 173 K N 0.741 121.184 120.400 0.071 0.000 2.026 173 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 173 K C 2.181 178.772 176.600 -0.014 0.000 1.048 173 K CA 1.462 57.763 56.287 0.023 0.000 0.929 173 K CB 0.055 32.574 32.500 0.032 0.000 0.713 173 K HN 0.196 nan 8.250 nan 0.000 0.439 174 K N -0.785 119.621 120.400 0.010 0.000 2.097 174 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 174 K C 1.995 178.559 176.600 -0.061 0.000 1.049 174 K CA 1.377 57.661 56.287 -0.004 0.000 0.933 174 K CB -0.099 32.420 32.500 0.030 0.000 0.717 174 K HN 0.321 nan 8.250 nan 0.000 0.442 175 G N -0.385 108.362 108.800 -0.087 0.000 2.683 175 G HA2 0.090 4.050 3.960 -0.000 0.000 0.213 175 G HA3 0.090 4.050 3.960 -0.000 0.000 0.213 175 G C 0.781 175.092 174.900 -0.981 0.000 1.142 175 G CA 0.390 45.283 45.100 -0.344 0.000 0.793 175 G HN 0.390 nan 8.290 nan 0.000 0.534 176 G N -0.704 107.751 108.800 -0.574 0.000 2.182 176 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 176 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 176 G C -0.087 174.503 174.900 -0.516 0.000 1.042 176 G CA -0.043 44.774 45.100 -0.471 0.000 0.775 176 G HN 0.295 nan 8.290 nan 0.000 0.501 177 F N 0.228 120.193 119.950 0.026 0.000 2.458 177 F HA 0.622 5.149 4.527 -0.000 0.000 0.330 177 F C 0.938 176.746 175.800 0.014 0.000 1.082 177 F CA -1.129 56.881 58.000 0.017 0.000 0.995 177 F CB 1.194 40.205 39.000 0.019 0.000 1.170 177 F HN -0.074 nan 8.300 nan 0.000 0.478 178 K N 2.581 123.103 120.400 0.205 0.000 2.126 178 K HA 0.235 4.555 4.320 -0.000 0.000 0.257 178 K C -1.872 174.766 176.600 0.062 0.000 1.007 178 K CA -1.421 54.925 56.287 0.098 0.000 0.928 178 K CB 0.602 33.122 32.500 0.034 0.000 1.013 178 K HN 0.220 nan 8.250 nan 0.000 0.473 179 P HA -0.172 nan 4.420 nan 0.000 0.218 179 P C 0.452 177.714 177.300 -0.064 0.000 1.148 179 P CA 1.220 64.348 63.100 0.048 0.000 0.822 179 P CB 0.061 31.855 31.700 0.157 0.000 0.784 180 N N -0.423 118.091 118.700 -0.310 0.000 2.434 180 N HA -0.067 4.673 4.740 -0.000 0.000 0.196 180 N C 0.693 176.074 175.510 -0.215 0.000 1.183 180 N CA 0.542 53.358 53.050 -0.389 0.000 0.849 180 N CB -0.480 37.418 38.487 -0.981 0.000 0.992 180 N HN 0.242 nan 8.380 nan 0.000 0.460 181 E N -0.569 119.550 120.200 -0.136 0.000 2.526 181 E HA 0.340 4.689 4.350 -0.000 0.000 0.208 181 E C -0.216 176.270 176.600 -0.191 0.000 0.997 181 E CA -0.304 56.026 56.400 -0.116 0.000 0.961 181 E CB 0.873 30.571 29.700 -0.004 0.000 1.030 181 E HN 0.448 nan 8.360 nan 0.000 0.483 182 A N 0.969 123.691 122.820 -0.164 0.000 2.479 182 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 182 A C -1.196 176.297 177.584 -0.150 0.000 1.121 182 A CA -0.655 51.274 52.037 -0.180 0.000 0.743 182 A CB 1.156 20.079 19.000 -0.129 0.000 1.323 182 A HN 0.092 nan 8.150 nan 0.000 0.415 183 L N 0.557 121.697 121.223 -0.138 0.000 2.354 183 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 183 L C -0.861 175.890 176.870 -0.198 0.000 1.005 183 L CA -1.121 53.654 54.840 -0.109 0.000 0.819 183 L CB 2.002 44.043 42.059 -0.030 0.000 1.311 183 L HN 0.404 nan 8.230 nan 0.000 0.423 184 V N 3.628 123.390 119.914 -0.253 0.000 2.435 184 V HA 0.410 4.529 4.120 -0.000 0.000 0.290 184 V C -0.135 175.735 176.094 -0.373 0.000 1.030 184 V CA -0.463 61.605 62.300 -0.386 0.000 0.881 184 V CB 1.945 33.391 31.823 -0.630 0.000 0.983 184 V HN 0.383 nan 8.190 nan 0.000 0.445 185 I N 4.678 124.990 120.570 -0.430 0.000 2.354 185 I HA 0.570 4.740 4.170 -0.000 0.000 0.286 185 I C 0.083 176.054 176.117 -0.243 0.000 1.007 185 I CA -0.357 60.660 61.300 -0.470 0.000 1.167 185 I CB 1.126 38.636 38.000 -0.817 0.000 1.320 185 I HN 0.576 nan 8.210 nan 0.000 0.458 186 E N 4.943 125.031 120.200 -0.186 0.000 2.336 186 E HA 0.378 4.728 4.350 -0.000 0.000 0.267 186 E C 0.092 176.666 176.600 -0.043 0.000 0.906 186 E CA -0.263 56.094 56.400 -0.070 0.000 0.781 186 E CB 2.752 32.411 29.700 -0.069 0.000 1.261 186 E HN 0.564 nan 8.360 nan 0.000 0.436 187 N N -0.527 118.183 118.700 0.015 0.000 2.143 187 N HA 0.172 4.912 4.740 -0.000 0.000 0.222 187 N C -0.452 175.093 175.510 0.057 0.000 1.264 187 N CA -0.210 52.863 53.050 0.039 0.000 0.897 187 N CB 1.105 39.640 38.487 0.079 0.000 1.092 187 N HN 0.238 nan 8.380 nan 0.000 0.516 188 A N 1.279 124.129 122.820 0.051 0.000 2.413 188 A HA 0.673 4.993 4.320 -0.000 0.000 0.307 188 A C -1.920 175.684 177.584 0.033 0.000 1.087 188 A CA -1.512 50.560 52.037 0.060 0.000 0.750 188 A CB 1.989 21.032 19.000 0.071 0.000 1.296 188 A HN -0.108 nan 8.150 nan 0.000 0.423 189 P HA -0.133 nan 4.420 nan 0.000 0.216 189 P C 1.387 178.696 177.300 0.014 0.000 1.153 189 P CA 1.163 64.269 63.100 0.010 0.000 0.848 189 P CB 0.065 31.767 31.700 0.003 0.000 0.787 190 L N -0.967 120.270 121.223 0.022 0.000 2.217 190 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 190 L C 2.825 179.727 176.870 0.053 0.000 1.107 190 L CA 1.470 56.328 54.840 0.031 0.000 0.783 190 L CB -1.427 40.652 42.059 0.033 0.000 0.919 190 L HN 0.055 nan 8.230 nan 0.000 0.442 191 G N -0.246 108.592 108.800 0.063 0.000 2.404 191 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 191 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 191 G C 1.598 176.542 174.900 0.073 0.000 1.174 191 G CA 0.765 45.935 45.100 0.117 0.000 0.780 191 G HN 0.147 nan 8.290 nan 0.000 0.537 192 V N 0.642 120.559 119.914 0.005 0.000 2.287 192 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 192 V C 2.784 178.854 176.094 -0.040 0.000 1.053 192 V CA 2.389 64.657 62.300 -0.054 0.000 1.027 192 V CB -0.601 31.187 31.823 -0.058 0.000 0.646 192 V HN 0.507 nan 8.190 nan 0.000 0.447 193 Q N -0.274 119.524 119.800 -0.003 0.000 2.096 193 Q HA -0.248 4.091 4.340 -0.000 0.000 0.204 193 Q C 2.256 178.273 176.000 0.029 0.000 0.982 193 Q CA 2.139 57.946 55.803 0.007 0.000 0.850 193 Q CB -0.290 28.457 28.738 0.015 0.000 0.901 193 Q HN 0.652 nan 8.270 nan 0.000 0.422 194 A N 0.264 123.128 122.820 0.073 0.000 1.877 194 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 194 A C 2.264 179.922 177.584 0.124 0.000 1.186 194 A CA 1.656 53.783 52.037 0.151 0.000 0.620 194 A CB -1.326 17.835 19.000 0.269 0.000 0.822 194 A HN 0.603 nan 8.150 nan 0.000 0.443 195 G N -0.675 108.087 108.800 -0.062 0.000 2.418 195 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 195 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 195 G C 1.510 176.331 174.900 -0.131 0.000 1.158 195 G CA 1.251 46.145 45.100 -0.343 0.000 0.771 195 G HN 0.319 nan 8.290 nan 0.000 0.545 196 V N 1.451 121.323 119.914 -0.069 0.000 2.358 196 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 196 V C 3.297 179.431 176.094 0.066 0.000 1.047 196 V CA 1.923 64.225 62.300 0.003 0.000 1.035 196 V CB -0.697 31.120 31.823 -0.009 0.000 0.658 196 V HN 0.464 nan 8.190 nan 0.000 0.452 197 A N -0.083 122.767 122.820 0.051 0.000 2.015 197 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 197 A C 2.253 179.890 177.584 0.089 0.000 1.163 197 A CA 1.663 53.739 52.037 0.064 0.000 0.646 197 A CB -0.533 18.497 19.000 0.050 0.000 0.806 197 A HN 0.573 nan 8.150 nan 0.000 0.448 198 A N -1.490 121.388 122.820 0.097 0.000 2.206 198 A HA 0.389 4.708 4.320 -0.000 0.000 0.211 198 A C 1.784 179.449 177.584 0.135 0.000 1.158 198 A CA 1.175 53.283 52.037 0.119 0.000 0.761 198 A CB -1.039 18.048 19.000 0.145 0.000 0.801 198 A HN 1.868 nan 8.150 nan 0.000 0.473 199 G N -0.779 108.119 108.800 0.163 0.000 2.198 199 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 199 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 199 G C -0.023 174.989 174.900 0.187 0.000 1.025 199 G CA 0.531 45.778 45.100 0.245 0.000 0.769 199 G HN 0.531 nan 8.290 nan 0.000 0.507 200 I N -0.440 120.190 120.570 0.099 0.000 2.460 200 I HA 0.482 4.652 4.170 -0.000 0.000 0.298 200 I C 0.697 176.734 176.117 -0.134 0.000 0.989 200 I CA -1.370 59.933 61.300 0.005 0.000 1.173 200 I CB 1.366 39.317 38.000 -0.082 0.000 1.338 200 I HN 0.082 nan 8.210 nan 0.000 0.456 201 F N 4.682 124.271 119.950 -0.603 0.000 2.590 201 F HA 0.044 4.571 4.527 -0.000 0.000 0.389 201 F C 0.230 175.793 175.800 -0.395 0.000 1.049 201 F CA 0.731 58.279 58.000 -0.755 0.000 1.199 201 F CB 0.341 38.755 39.000 -0.976 0.000 1.058 201 F HN 0.380 nan 8.300 nan 0.000 0.556 202 T N 8.267 122.448 114.554 -0.621 0.000 2.786 202 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 202 T C -0.239 174.206 174.700 -0.425 0.000 0.992 202 T CA -0.446 61.404 62.100 -0.416 0.000 0.954 202 T CB 0.825 69.496 68.868 -0.328 0.000 0.934 202 T HN 0.382 nan 8.240 nan 0.000 0.440 203 I N 2.915 123.329 120.570 -0.261 0.000 2.339 203 I HA 0.563 4.733 4.170 -0.000 0.000 0.290 203 I C 0.461 176.473 176.117 -0.175 0.000 0.994 203 I CA -0.897 60.303 61.300 -0.166 0.000 1.191 203 I CB 1.371 39.362 38.000 -0.014 0.000 1.343 203 I HN 0.630 nan 8.210 nan 0.000 0.458 204 A N 6.625 129.362 122.820 -0.139 0.000 2.331 204 A HA 0.727 5.047 4.320 -0.000 0.000 0.283 204 A C -0.486 177.073 177.584 -0.043 0.000 1.142 204 A CA -0.374 51.602 52.037 -0.102 0.000 0.812 204 A CB 0.810 19.753 19.000 -0.094 0.000 1.074 204 A HN 0.478 nan 8.150 nan 0.000 0.497 205 V N 3.544 123.440 119.914 -0.030 0.000 2.409 205 V HA 0.214 4.334 4.120 -0.000 0.000 0.290 205 V C -0.239 175.883 176.094 0.047 0.000 1.017 205 V CA -0.905 61.418 62.300 0.038 0.000 0.841 205 V CB 1.458 33.282 31.823 0.001 0.000 1.003 205 V HN 0.888 nan 8.190 nan 0.000 0.426 206 N N 3.387 122.122 118.700 0.059 0.000 2.448 206 N HA 0.123 4.863 4.740 -0.000 0.000 0.250 206 N C 0.983 176.545 175.510 0.086 0.000 1.136 206 N CA 0.253 53.339 53.050 0.060 0.000 0.953 206 N CB 1.285 39.800 38.487 0.047 0.000 1.251 206 N HN 0.835 nan 8.380 nan 0.000 0.502 207 T N -0.586 114.023 114.554 0.093 0.000 3.092 207 T HA 0.376 4.725 4.350 -0.000 0.000 0.258 207 T C 0.813 175.574 174.700 0.102 0.000 1.031 207 T CA -0.275 61.892 62.100 0.110 0.000 0.925 207 T CB 0.316 69.264 68.868 0.134 0.000 1.036 207 T HN 0.261 nan 8.240 nan 0.000 0.544 208 G N 1.888 110.724 108.800 0.060 0.000 3.217 208 G HA2 0.609 4.569 3.960 -0.000 0.000 0.213 208 G HA3 0.609 4.569 3.960 -0.000 0.000 0.213 208 G C -1.859 172.958 174.900 -0.138 0.000 1.294 208 G CA -1.146 43.938 45.100 -0.027 0.000 0.987 208 G HN 0.069 nan 8.290 nan 0.000 0.584 209 P HA 0.222 nan 4.420 nan 0.000 0.251 209 P C 0.363 177.567 177.300 -0.160 0.000 1.223 209 P CA 0.009 62.949 63.100 -0.267 0.000 0.796 209 P CB 0.358 31.799 31.700 -0.432 0.000 1.068 210 L N -0.001 121.144 121.223 -0.130 0.000 2.439 210 L HA 0.241 4.581 4.340 -0.000 0.000 0.261 210 L C 1.313 178.195 176.870 0.019 0.000 1.153 210 L CA -0.816 54.004 54.840 -0.034 0.000 0.808 210 L CB 0.030 42.084 42.059 -0.007 0.000 1.126 210 L HN 0.076 nan 8.230 nan 0.000 0.460 211 H N 1.540 120.595 119.070 -0.025 0.000 2.815 211 H HA -0.038 4.518 4.556 -0.000 0.000 0.350 211 H C 0.146 175.477 175.328 0.004 0.000 1.080 211 H CA -0.087 55.957 56.048 -0.007 0.000 1.433 211 H CB 1.347 31.103 29.762 -0.009 0.000 1.432 211 H HN 0.649 nan 8.280 nan 0.000 0.592 212 D N 3.359 123.627 120.400 -0.221 0.000 2.149 212 D HA -0.204 4.435 4.640 -0.000 0.000 0.194 212 D C 1.468 177.830 176.300 0.104 0.000 1.001 212 D CA 1.167 55.135 54.000 -0.053 0.000 0.849 212 D CB 0.019 40.765 40.800 -0.091 0.000 0.939 212 D HN 0.569 nan 8.370 nan 0.000 0.449 213 N N 0.069 118.994 118.700 0.375 0.000 2.272 213 N HA -0.109 4.630 4.740 -0.000 0.000 0.185 213 N C 1.892 177.459 175.510 0.096 0.000 1.014 213 N CA 0.281 53.459 53.050 0.213 0.000 0.870 213 N CB -0.368 38.218 38.487 0.166 0.000 0.975 213 N HN 0.132 nan 8.380 nan 0.000 0.433 214 V N 0.973 120.947 119.914 0.099 0.000 2.490 214 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 214 V C 2.166 178.272 176.094 0.021 0.000 1.061 214 V CA 1.208 63.534 62.300 0.044 0.000 1.064 214 V CB -0.376 31.474 31.823 0.045 0.000 0.670 214 V HN 0.260 nan 8.190 nan 0.000 0.461 215 L N -1.223 120.012 121.223 0.020 0.000 2.145 215 L HA 0.005 4.345 4.340 -0.000 0.000 0.201 215 L C 2.331 179.186 176.870 -0.025 0.000 1.075 215 L CA 0.944 55.779 54.840 -0.009 0.000 0.773 215 L CB -0.449 41.599 42.059 -0.018 0.000 0.936 215 L HN 0.237 nan 8.230 nan 0.000 0.451 216 L N 0.186 121.399 121.223 -0.017 0.000 2.079 216 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 216 L C 2.046 178.903 176.870 -0.021 0.000 1.081 216 L CA 1.026 55.850 54.840 -0.027 0.000 0.752 216 L CB -0.647 41.407 42.059 -0.008 0.000 0.896 216 L HN 0.361 nan 8.230 nan 0.000 0.433 217 N N -0.326 118.369 118.700 -0.007 0.000 2.512 217 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 217 N C 1.339 176.840 175.510 -0.015 0.000 1.073 217 N CA 0.711 53.756 53.050 -0.009 0.000 0.911 217 N CB -0.025 38.459 38.487 -0.005 0.000 0.964 217 N HN 0.319 nan 8.380 nan 0.000 0.447 218 E N -0.451 119.737 120.200 -0.020 0.000 2.465 218 E HA 0.166 4.516 4.350 -0.000 0.000 0.191 218 E C 0.779 177.359 176.600 -0.034 0.000 1.053 218 E CA -0.071 56.315 56.400 -0.023 0.000 0.869 218 E CB -0.024 29.664 29.700 -0.020 0.000 0.977 218 E HN 0.315 nan 8.360 nan 0.000 0.483 219 G N 1.293 110.069 108.800 -0.041 0.000 2.130 219 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.216 219 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.216 219 G C 0.479 175.323 174.900 -0.094 0.000 0.999 219 G CA 0.021 45.092 45.100 -0.048 0.000 0.686 219 G HN 0.463 nan 8.290 nan 0.000 0.515 220 A N -0.372 122.378 122.820 -0.117 0.000 2.540 220 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 220 A C 1.200 178.638 177.584 -0.242 0.000 1.061 220 A CA 1.206 53.130 52.037 -0.189 0.000 0.758 220 A CB 0.065 18.968 19.000 -0.163 0.000 0.991 220 A HN 0.555 nan 8.150 nan 0.000 0.502 221 N N 0.510 118.954 118.700 -0.427 0.000 2.300 221 N HA 0.177 4.917 4.740 -0.000 0.000 0.179 221 N C -0.088 175.210 175.510 -0.352 0.000 1.016 221 N CA 0.841 53.567 53.050 -0.539 0.000 0.876 221 N CB -0.042 37.651 38.487 -1.324 0.000 0.979 221 N HN 0.631 nan 8.380 nan 0.000 0.432 222 L N -0.111 120.918 121.223 -0.324 0.000 2.415 222 L HA 0.530 4.870 4.340 -0.000 0.000 0.256 222 L C -1.560 175.138 176.870 -0.287 0.000 1.010 222 L CA -0.863 53.842 54.840 -0.226 0.000 0.826 222 L CB 2.736 44.721 42.059 -0.123 0.000 1.405 222 L HN -0.056 nan 8.230 nan 0.000 0.410 223 L N 0.946 121.921 121.223 -0.414 0.000 2.410 223 L HA 0.637 4.977 4.340 -0.000 0.000 0.270 223 L C -1.577 174.886 176.870 -0.679 0.000 0.983 223 L CA -0.114 54.492 54.840 -0.389 0.000 0.822 223 L CB 1.811 43.706 42.059 -0.272 0.000 1.285 223 L HN 0.316 nan 8.230 nan 0.000 0.409 224 F N 2.423 122.284 119.950 -0.149 0.000 2.523 224 F HA 0.440 4.967 4.527 -0.000 0.000 0.329 224 F C 1.114 176.788 175.800 -0.210 0.000 1.061 224 F CA -0.609 57.300 58.000 -0.152 0.000 0.967 224 F CB 1.184 40.240 39.000 0.093 0.000 1.218 224 F HN 0.469 nan 8.300 nan 0.000 0.480 225 H N -0.264 118.970 119.070 0.273 0.000 2.551 225 H HA 0.177 4.733 4.556 -0.000 0.000 0.266 225 H C 0.301 175.717 175.328 0.146 0.000 0.964 225 H CA 0.851 56.988 56.048 0.148 0.000 1.180 225 H CB 0.338 30.166 29.762 0.110 0.000 1.408 225 H HN 0.528 nan 8.280 nan 0.000 0.563 229 D N -0.420 120.073 120.400 0.155 0.000 2.117 229 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 229 D C 1.520 177.843 176.300 0.038 0.000 0.982 229 D CA 0.941 55.050 54.000 0.181 0.000 0.828 229 D CB -0.388 40.608 40.800 0.326 0.000 0.967 229 D HN 0.184 nan 8.370 nan 0.000 0.464 230 F N 1.938 121.761 119.950 -0.211 0.000 2.095 230 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 230 F C 2.005 177.650 175.800 -0.258 0.000 1.104 230 F CA 1.458 59.108 58.000 -0.584 0.000 1.232 230 F CB -0.654 38.145 39.000 -0.335 0.000 0.987 230 F HN -0.127 nan 8.300 nan 0.000 0.475 231 N N 0.803 119.340 118.700 -0.271 0.000 2.069 231 N HA -0.272 4.468 4.740 -0.000 0.000 0.191 231 N C 1.959 177.374 175.510 -0.159 0.000 1.031 231 N CA 2.092 54.986 53.050 -0.261 0.000 0.852 231 N CB -0.510 37.929 38.487 -0.081 0.000 1.018 231 N HN 0.449 nan 8.380 nan 0.000 0.423 232 K N -0.255 120.100 120.400 -0.076 0.000 2.147 232 K HA -0.016 4.303 4.320 -0.000 0.000 0.205 232 K C 1.018 177.616 176.600 -0.003 0.000 1.049 232 K CA 1.144 57.425 56.287 -0.010 0.000 0.936 232 K CB -0.041 32.483 32.500 0.040 0.000 0.722 232 K HN 0.273 nan 8.250 nan 0.000 0.446 233 N N 0.072 118.739 118.700 -0.056 0.000 2.398 233 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 233 N C 1.017 176.466 175.510 -0.102 0.000 1.122 233 N CA 0.160 53.224 53.050 0.024 0.000 0.866 233 N CB 0.060 38.646 38.487 0.165 0.000 0.970 233 N HN 0.418 nan 8.380 nan 0.000 0.462 234 W N 2.655 123.727 121.300 -0.380 0.000 2.333 234 W HA -0.224 4.436 4.660 -0.000 0.000 0.316 234 W C 1.101 177.501 176.519 -0.198 0.000 1.215 234 W CA 1.453 58.544 57.345 -0.423 0.000 1.278 234 W CB 0.169 29.341 29.460 -0.479 0.000 1.154 234 W HN 0.067 nan 8.180 nan 0.000 0.486 235 E N -0.060 119.994 120.200 -0.242 0.000 2.070 235 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 235 E C 2.092 178.541 176.600 -0.251 0.000 1.004 235 E CA 2.980 59.236 56.400 -0.239 0.000 0.805 235 E CB -0.952 28.716 29.700 -0.053 0.000 0.744 235 E HN 0.098 nan 8.360 nan 0.000 0.451 236 T N 0.902 115.393 114.554 -0.105 0.000 2.821 236 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 236 T C 1.739 176.464 174.700 0.041 0.000 1.046 236 T CA 0.932 63.055 62.100 0.038 0.000 1.139 236 T CB -0.213 68.773 68.868 0.197 0.000 0.871 236 T HN 0.029 nan 8.240 nan 0.000 0.454 237 L N 1.095 122.208 121.223 -0.184 0.000 2.044 237 L HA 0.040 4.379 4.340 -0.000 0.000 0.205 237 L C 2.555 179.071 176.870 -0.590 0.000 1.075 237 L CA 1.781 56.326 54.840 -0.490 0.000 0.747 237 L CB -0.818 40.787 42.059 -0.757 0.000 0.903 237 L HN 0.179 nan 8.230 nan 0.000 0.435 238 Q N -0.926 118.322 119.800 -0.921 0.000 2.096 238 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 238 Q C 2.161 177.933 176.000 -0.381 0.000 0.982 238 Q CA 2.131 57.474 55.803 -0.766 0.000 0.850 238 Q CB -0.045 28.168 28.738 -0.875 0.000 0.901 238 Q HN 0.627 nan 8.270 nan 0.000 0.422 239 S N 0.223 115.751 115.700 -0.286 0.000 2.368 239 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 239 S C 1.936 176.468 174.600 -0.113 0.000 1.030 239 S CA 1.046 59.154 58.200 -0.153 0.000 0.999 239 S CB -0.343 62.796 63.200 -0.101 0.000 0.844 239 S HN 0.584 nan 8.310 nan 0.000 0.459 240 A N 1.000 123.766 122.820 -0.090 0.000 1.972 240 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 240 A C 2.029 179.550 177.584 -0.105 0.000 1.169 240 A CA 1.109 53.124 52.037 -0.036 0.000 0.635 240 A CB -0.580 18.475 19.000 0.092 0.000 0.810 240 A HN 0.474 nan 8.150 nan 0.000 0.446 241 L N -1.009 120.096 121.223 -0.197 0.000 2.313 241 L HA 0.004 4.343 4.340 -0.000 0.000 0.214 241 L C 0.702 177.479 176.870 -0.155 0.000 1.119 241 L CA 0.499 55.201 54.840 -0.230 0.000 0.809 241 L CB -0.094 41.766 42.059 -0.331 0.000 0.933 241 L HN 0.173 nan 8.230 nan 0.000 0.449 242 K N 1.693 122.016 120.400 -0.128 0.000 2.316 242 K HA 0.095 4.415 4.320 -0.000 0.000 0.289 242 K C 0.147 176.713 176.600 -0.057 0.000 1.070 242 K CA -0.193 56.042 56.287 -0.087 0.000 0.928 242 K CB 0.824 33.275 32.500 -0.081 0.000 1.039 242 K HN 0.167 nan 8.250 nan 0.000 0.480 243 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 243 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481