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 2r80_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSANDKSNV KAVFAKIGGQ AGDLGGEALE RLFITYPQTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVAEALVEAA NHIDDIAGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGHCFLVVVA VHFPSLLTPE VHASLDKFVL AVGTVLTAKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 L N 3.406 124.657 121.223 0.046 0.000 2.559 2 L HA 0.326 4.666 4.340 0.001 0.000 0.274 2 L C 1.234 178.128 176.870 0.040 0.000 1.205 2 L CA 1.187 56.062 54.840 0.059 0.000 0.907 2 L CB 0.873 42.983 42.059 0.085 0.000 1.153 2 L HN 1.206 nan 8.230 nan 0.000 0.490 3 S N 2.668 118.390 115.700 0.036 0.000 2.634 3 S HA 0.346 4.816 4.470 0.001 0.000 0.261 3 S C 1.245 175.857 174.600 0.021 0.000 1.271 3 S CA -0.115 58.100 58.200 0.025 0.000 0.985 3 S CB 1.414 64.627 63.200 0.022 0.000 0.968 3 S HN 0.658 nan 8.310 nan 0.000 0.568 4 A N 1.078 123.906 122.820 0.013 0.000 1.972 4 A HA -0.126 4.195 4.320 0.001 0.000 0.219 4 A C 2.052 179.640 177.584 0.006 0.000 1.169 4 A CA 2.027 54.068 52.037 0.007 0.000 0.635 4 A CB -1.485 17.517 19.000 0.003 0.000 0.810 4 A HN 0.927 nan 8.150 nan 0.000 0.446 5 N N -0.113 118.593 118.700 0.010 0.000 2.216 5 N HA -0.115 4.625 4.740 0.001 0.000 0.183 5 N C 1.184 176.702 175.510 0.014 0.000 1.017 5 N CA 1.410 54.466 53.050 0.010 0.000 0.861 5 N CB -0.178 38.316 38.487 0.012 0.000 0.986 5 N HN 0.357 nan 8.380 nan 0.000 0.428 6 D N 0.379 120.794 120.400 0.024 0.000 2.123 6 D HA -0.142 4.498 4.640 0.001 0.000 0.196 6 D C 1.637 177.948 176.300 0.019 0.000 0.992 6 D CA 1.059 55.081 54.000 0.037 0.000 0.833 6 D CB -0.048 40.786 40.800 0.058 0.000 0.954 6 D HN 0.407 nan 8.370 nan 0.000 0.455 7 K N 0.563 120.968 120.400 0.010 0.000 2.057 7 K HA -0.045 4.275 4.320 0.001 0.000 0.206 7 K C 2.337 178.916 176.600 -0.034 0.000 1.050 7 K CA 1.018 57.296 56.287 -0.016 0.000 0.935 7 K CB -0.051 32.443 32.500 -0.009 0.000 0.715 7 K HN -0.016 nan 8.250 nan 0.000 0.439 8 S N 1.720 117.408 115.700 -0.020 0.000 2.365 8 S HA -0.167 4.303 4.470 0.001 0.000 0.225 8 S C 1.669 176.255 174.600 -0.023 0.000 1.039 8 S CA 1.533 59.720 58.200 -0.022 0.000 1.033 8 S CB -0.432 62.760 63.200 -0.013 0.000 0.887 8 S HN 0.291 nan 8.310 nan 0.000 0.447 9 N N 1.285 119.977 118.700 -0.014 0.000 2.084 9 N HA -0.038 4.702 4.740 0.001 0.000 0.190 9 N C 1.798 177.294 175.510 -0.024 0.000 1.030 9 N CA 1.030 54.074 53.050 -0.011 0.000 0.849 9 N CB -0.859 37.634 38.487 0.011 0.000 1.012 9 N HN 0.246 nan 8.380 nan 0.000 0.423 10 V N 1.686 121.574 119.914 -0.042 0.000 2.295 10 V HA -0.198 3.922 4.120 0.001 0.000 0.246 10 V C 2.167 178.255 176.094 -0.010 0.000 1.049 10 V CA 1.512 63.763 62.300 -0.082 0.000 1.024 10 V CB -0.352 31.295 31.823 -0.293 0.000 0.648 10 V HN 0.325 nan 8.190 nan 0.000 0.447 11 K N 0.097 120.466 120.400 -0.052 0.000 2.148 11 K HA -0.067 4.254 4.320 0.001 0.000 0.204 11 K C 2.310 178.909 176.600 -0.002 0.000 1.050 11 K CA 1.297 57.569 56.287 -0.025 0.000 0.942 11 K CB -0.358 32.108 32.500 -0.056 0.000 0.724 11 K HN 0.476 nan 8.250 nan 0.000 0.446 12 A N 1.223 124.026 122.820 -0.028 0.000 1.902 12 A HA -0.126 4.194 4.320 0.001 0.000 0.217 12 A C 2.388 179.916 177.584 -0.092 0.000 1.181 12 A CA 1.377 53.385 52.037 -0.049 0.000 0.623 12 A CB -0.688 18.285 19.000 -0.046 0.000 0.818 12 A HN 0.052 nan 8.150 nan 0.000 0.443 13 V N -1.283 118.568 119.914 -0.105 0.000 2.287 13 V HA -0.273 3.847 4.120 0.001 0.000 0.248 13 V C 2.321 178.221 176.094 -0.323 0.000 1.053 13 V CA 2.253 64.411 62.300 -0.238 0.000 1.027 13 V CB -0.981 30.703 31.823 -0.233 0.000 0.646 13 V HN 0.573 nan 8.190 nan 0.000 0.447 14 F N 0.387 120.241 119.950 -0.159 0.000 2.234 14 F HA -0.031 4.497 4.527 0.001 0.000 0.299 14 F C 2.361 178.085 175.800 -0.127 0.000 1.087 14 F CA 1.132 59.058 58.000 -0.123 0.000 1.340 14 F CB -0.690 38.247 39.000 -0.104 0.000 1.031 14 F HN 0.076 nan 8.300 nan 0.000 0.500 15 A N -0.076 122.753 122.820 0.015 0.000 1.877 15 A HA -0.242 4.078 4.320 0.001 0.000 0.216 15 A C 2.147 179.672 177.584 -0.098 0.000 1.186 15 A CA 1.927 53.946 52.037 -0.031 0.000 0.620 15 A CB -0.674 18.306 19.000 -0.033 0.000 0.822 15 A HN 0.278 nan 8.150 nan 0.000 0.443 16 K N -0.051 120.234 120.400 -0.192 0.000 2.032 16 K HA -0.080 4.240 4.320 0.001 0.000 0.209 16 K C 1.692 178.039 176.600 -0.422 0.000 1.048 16 K CA 1.741 57.847 56.287 -0.302 0.000 0.927 16 K CB -0.427 31.822 32.500 -0.418 0.000 0.712 16 K HN 0.519 nan 8.250 nan 0.000 0.441 17 I N 0.083 120.323 120.570 -0.550 0.000 2.226 17 I HA -0.189 3.982 4.170 0.001 0.000 0.245 17 I C 1.805 177.864 176.117 -0.096 0.000 1.100 17 I CA 0.993 62.047 61.300 -0.411 0.000 1.374 17 I CB -0.954 36.822 38.000 -0.372 0.000 1.057 17 I HN 0.563 nan 8.210 nan 0.000 0.413 18 G N 0.911 109.677 108.800 -0.056 0.000 2.651 18 G HA2 -0.387 3.574 3.960 0.001 0.000 0.315 18 G HA3 -0.387 3.574 3.960 0.001 0.000 0.315 18 G C 1.018 175.941 174.900 0.039 0.000 1.258 18 G CA 0.348 45.453 45.100 0.008 0.000 1.002 18 G HN 0.498 nan 8.290 nan 0.000 0.551 19 G N -0.414 108.407 108.800 0.035 0.000 2.679 19 G HA2 0.173 4.134 3.960 0.001 0.000 0.212 19 G HA3 0.173 4.134 3.960 0.001 0.000 0.212 19 G C 1.523 176.447 174.900 0.040 0.000 1.137 19 G CA 1.363 46.485 45.100 0.038 0.000 0.787 19 G HN 0.715 nan 8.290 nan 0.000 0.534 20 Q N -0.131 119.696 119.800 0.044 0.000 2.451 20 Q HA 0.231 4.571 4.340 0.001 0.000 0.206 20 Q C 2.797 178.823 176.000 0.043 0.000 0.947 20 Q CA 0.330 56.153 55.803 0.033 0.000 0.937 20 Q CB 0.038 28.805 28.738 0.049 0.000 1.025 20 Q HN 0.463 nan 8.270 nan 0.000 0.511 21 A N 1.182 124.049 122.820 0.078 0.000 1.884 21 A HA -0.224 4.096 4.320 0.001 0.000 0.219 21 A C 2.238 179.896 177.584 0.122 0.000 1.197 21 A CA 1.949 54.068 52.037 0.137 0.000 0.637 21 A CB -1.394 17.723 19.000 0.196 0.000 0.827 21 A HN 0.496 nan 8.150 nan 0.000 0.450 22 G N -0.551 108.298 108.800 0.081 0.000 2.476 22 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 22 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 22 G C 1.203 176.131 174.900 0.046 0.000 1.164 22 G CA 1.363 46.498 45.100 0.059 0.000 0.768 22 G HN 0.477 nan 8.290 nan 0.000 0.560 23 D N 0.344 120.759 120.400 0.025 0.000 2.117 23 D HA -0.039 4.602 4.640 0.001 0.000 0.198 23 D C 2.684 178.985 176.300 0.000 0.000 0.982 23 D CA 0.385 54.386 54.000 0.001 0.000 0.828 23 D CB -0.256 40.526 40.800 -0.030 0.000 0.967 23 D HN 0.288 nan 8.370 nan 0.000 0.464 24 L N 0.235 121.462 121.223 0.007 0.000 2.141 24 L HA -0.037 4.304 4.340 0.001 0.000 0.209 24 L C 2.487 179.438 176.870 0.135 0.000 1.094 24 L CA 1.192 56.050 54.840 0.030 0.000 0.763 24 L CB -0.820 41.255 42.059 0.027 0.000 0.908 24 L HN 0.080 nan 8.230 nan 0.000 0.437 25 G N 0.198 109.096 108.800 0.164 0.000 2.421 25 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 25 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 25 G C 1.602 176.545 174.900 0.073 0.000 1.171 25 G CA 0.740 45.928 45.100 0.147 0.000 0.775 25 G HN 0.463 nan 8.290 nan 0.000 0.543 26 G N 0.581 109.409 108.800 0.047 0.000 2.440 26 G HA2 -0.150 3.810 3.960 0.001 0.000 0.218 26 G HA3 -0.150 3.810 3.960 0.001 0.000 0.218 26 G C 1.633 176.539 174.900 0.010 0.000 1.154 26 G CA 1.103 46.218 45.100 0.024 0.000 0.767 26 G HN 0.531 nan 8.290 nan 0.000 0.552 27 E N 0.499 120.713 120.200 0.023 0.000 2.106 27 E HA -0.004 4.346 4.350 0.001 0.000 0.192 27 E C 2.943 179.551 176.600 0.014 0.000 0.984 27 E CA 0.648 57.061 56.400 0.022 0.000 0.806 27 E CB -0.158 29.573 29.700 0.051 0.000 0.750 27 E HN 0.418 nan 8.360 nan 0.000 0.458 28 A N 1.277 124.123 122.820 0.042 0.000 1.902 28 A HA -0.165 4.155 4.320 0.001 0.000 0.217 28 A C 2.157 179.714 177.584 -0.045 0.000 1.181 28 A CA 0.989 53.055 52.037 0.049 0.000 0.623 28 A CB -0.481 18.629 19.000 0.183 0.000 0.818 28 A HN 0.187 nan 8.150 nan 0.000 0.443 29 L N -0.060 121.098 121.223 -0.109 0.000 2.093 29 L HA -0.105 4.236 4.340 0.001 0.000 0.208 29 L C 2.191 178.806 176.870 -0.425 0.000 1.085 29 L CA 2.237 56.868 54.840 -0.348 0.000 0.755 29 L CB -0.613 41.274 42.059 -0.288 0.000 0.904 29 L HN 0.508 nan 8.230 nan 0.000 0.435 30 E N -0.855 119.255 120.200 -0.151 0.000 2.085 30 E HA -0.233 4.117 4.350 0.001 0.000 0.194 30 E C 2.299 178.895 176.600 -0.007 0.000 0.994 30 E CA 1.381 57.762 56.400 -0.032 0.000 0.801 30 E CB -0.100 29.590 29.700 -0.016 0.000 0.743 30 E HN 0.420 nan 8.360 nan 0.000 0.453 31 R N 0.105 120.591 120.500 -0.024 0.000 2.092 31 R HA -0.114 4.226 4.340 0.001 0.000 0.231 31 R C 2.425 178.751 176.300 0.044 0.000 1.119 31 R CA 0.718 56.825 56.100 0.011 0.000 0.970 31 R CB -0.307 30.000 30.300 0.012 0.000 0.864 31 R HN 0.130 nan 8.270 nan 0.000 0.440 32 L N 0.122 121.338 121.223 -0.011 0.000 2.012 32 L HA -0.160 4.180 4.340 0.001 0.000 0.210 32 L C 1.782 178.754 176.870 0.170 0.000 1.073 32 L CA 1.798 56.682 54.840 0.073 0.000 0.748 32 L CB -0.350 41.607 42.059 -0.169 0.000 0.891 32 L HN -0.010 nan 8.230 nan 0.000 0.431 33 F N -0.484 119.527 119.950 0.102 0.000 2.186 33 F HA -0.090 4.437 4.527 0.000 0.000 0.299 33 F C 2.354 178.193 175.800 0.065 0.000 1.090 33 F CA 1.020 59.068 58.000 0.079 0.000 1.307 33 F CB -0.813 38.202 39.000 0.024 0.000 1.019 33 F HN 0.067 nan 8.300 nan 0.000 0.489 34 I N -1.062 119.639 120.570 0.217 0.000 2.333 34 I HA -0.198 3.973 4.170 0.001 0.000 0.246 34 I C 2.112 178.238 176.117 0.016 0.000 1.106 34 I CA 1.311 62.678 61.300 0.111 0.000 1.411 34 I CB -0.600 37.454 38.000 0.089 0.000 1.082 34 I HN 0.019 nan 8.210 nan 0.000 0.420 35 T N -0.686 113.827 114.554 -0.067 0.000 2.978 35 T HA -0.033 4.317 4.350 0.001 0.000 0.262 35 T C -0.006 174.370 174.700 -0.539 0.000 1.063 35 T CA 1.055 62.937 62.100 -0.362 0.000 1.140 35 T CB -0.079 68.467 68.868 -0.537 0.000 0.886 35 T HN 0.180 nan 8.240 nan 0.000 0.470 36 Y N 0.223 120.593 120.300 0.116 0.000 2.658 36 Y HA 0.343 4.893 4.550 0.001 0.000 0.362 36 Y C -2.231 173.762 175.900 0.156 0.000 1.017 36 Y CA -2.540 55.631 58.100 0.119 0.000 1.134 36 Y CB 1.121 39.649 38.460 0.114 0.000 1.144 36 Y HN 0.061 nan 8.280 nan 0.000 0.655 37 P HA -0.263 nan 4.420 nan 0.000 0.218 37 P C 1.681 179.087 177.300 0.177 0.000 1.146 37 P CA 1.551 64.757 63.100 0.176 0.000 0.813 37 P CB 0.304 32.064 31.700 0.101 0.000 0.778 38 Q N -0.001 119.908 119.800 0.181 0.000 2.234 38 Q HA -0.178 4.163 4.340 0.001 0.000 0.206 38 Q C 1.489 177.616 176.000 0.212 0.000 0.980 38 Q CA 2.501 58.395 55.803 0.152 0.000 0.869 38 Q CB -2.023 26.799 28.738 0.140 0.000 0.912 38 Q HN 0.325 nan 8.270 nan 0.000 0.436 39 T N -1.397 113.354 114.554 0.328 0.000 2.962 39 T HA -0.014 4.336 4.350 0.001 0.000 0.270 39 T C 1.594 176.619 174.700 0.542 0.000 1.088 39 T CA 0.944 63.335 62.100 0.486 0.000 1.127 39 T CB -0.076 69.081 68.868 0.482 0.000 0.883 39 T HN 0.360 nan 8.240 nan 0.000 0.493 40 K N 0.557 121.122 120.400 0.275 0.000 2.280 40 K HA -0.065 4.255 4.320 0.001 0.000 0.202 40 K C 2.457 179.082 176.600 0.041 0.000 1.047 40 K CA 1.269 57.532 56.287 -0.041 0.000 0.942 40 K CB -0.471 31.920 32.500 -0.180 0.000 0.739 40 K HN 0.351 nan 8.250 nan 0.000 0.457 41 T N -0.007 114.566 114.554 0.031 0.000 2.849 41 T HA -0.160 4.190 4.350 0.001 0.000 0.270 41 T C 1.208 175.777 174.700 -0.218 0.000 1.066 41 T CA 1.235 63.257 62.100 -0.131 0.000 1.130 41 T CB -0.158 68.556 68.868 -0.256 0.000 0.864 41 T HN 0.249 nan 8.240 nan 0.000 0.481 42 Y N -0.710 119.563 120.300 -0.045 0.000 2.546 42 Y HA 0.277 4.828 4.550 0.000 0.000 0.287 42 Y C 0.504 176.061 175.900 -0.571 0.000 1.158 42 Y CA 0.071 57.989 58.100 -0.303 0.000 1.307 42 Y CB 0.135 38.346 38.460 -0.415 0.000 1.036 42 Y HN 0.225 nan 8.280 nan 0.000 0.532 43 F N 0.270 120.161 119.950 -0.098 0.000 2.761 43 F HA 0.331 4.859 4.527 0.000 0.000 0.367 43 F C -1.763 173.913 175.800 -0.207 0.000 1.386 43 F CA -2.198 55.579 58.000 -0.372 0.000 1.177 43 F CB 0.529 39.032 39.000 -0.827 0.000 1.092 43 F HN -0.111 nan 8.300 nan 0.000 0.517 44 P HA -0.178 nan 4.420 nan 0.000 0.226 44 P C 1.175 178.581 177.300 0.177 0.000 1.153 44 P CA 1.468 64.629 63.100 0.102 0.000 0.777 44 P CB -0.139 31.599 31.700 0.063 0.000 0.794 45 H N -2.215 116.914 119.070 0.098 0.000 2.547 45 H HA 0.197 4.753 4.556 0.001 0.000 0.266 45 H C 0.339 175.876 175.328 0.349 0.000 0.988 45 H CA -0.518 55.636 56.048 0.177 0.000 1.147 45 H CB -1.209 28.648 29.762 0.158 0.000 1.365 45 H HN 0.136 nan 8.280 nan 0.000 0.589 46 F N 1.798 121.589 119.950 -0.265 0.000 2.397 46 F HA 0.135 4.662 4.527 -0.000 0.000 0.331 46 F C 0.526 176.261 175.800 -0.108 0.000 1.090 46 F CA -1.406 56.468 58.000 -0.210 0.000 1.065 46 F CB 1.292 40.156 39.000 -0.227 0.000 1.184 46 F HN 0.018 nan 8.300 nan 0.000 0.499 47 D N 3.517 123.928 120.400 0.020 0.000 2.358 47 D HA 0.106 4.746 4.640 0.001 0.000 0.258 47 D C -0.024 176.286 176.300 0.016 0.000 1.223 47 D CA 0.343 54.343 54.000 -0.000 0.000 0.886 47 D CB 0.561 41.337 40.800 -0.041 0.000 1.120 47 D HN 0.442 nan 8.370 nan 0.000 0.482 48 L N 2.889 124.115 121.223 0.005 0.000 2.910 48 L HA 0.140 4.480 4.340 0.001 0.000 0.252 48 L C 0.845 177.713 176.870 -0.003 0.000 1.195 48 L CA -0.420 54.399 54.840 -0.035 0.000 1.003 48 L CB -0.161 41.806 42.059 -0.153 0.000 1.328 48 L HN 0.368 nan 8.230 nan 0.000 0.540 49 S N -1.628 114.083 115.700 0.018 0.000 2.584 49 S HA 0.021 4.492 4.470 0.001 0.000 0.270 49 S C 0.294 174.941 174.600 0.077 0.000 1.346 49 S CA -0.449 57.781 58.200 0.051 0.000 1.018 49 S CB 0.524 63.751 63.200 0.045 0.000 0.899 49 S HN 0.256 nan 8.310 nan 0.000 0.542 50 H N 0.803 119.887 119.070 0.024 0.000 3.070 50 H HA 0.214 4.771 4.556 0.001 0.000 0.313 50 H C 1.595 176.938 175.328 0.026 0.000 0.997 50 H CA 1.878 57.945 56.048 0.031 0.000 1.438 50 H CB -0.064 29.712 29.762 0.024 0.000 1.455 50 H HN 1.201 nan 8.280 nan 0.000 0.575 51 G N 3.455 112.081 108.800 -0.289 0.000 2.175 51 G HA2 -0.313 3.648 3.960 0.001 0.000 0.244 51 G HA3 -0.313 3.648 3.960 0.001 0.000 0.244 51 G C 0.477 175.342 174.900 -0.059 0.000 0.982 51 G CA 0.488 45.507 45.100 -0.135 0.000 0.641 51 G HN 0.850 nan 8.290 nan 0.000 0.527 52 S N 0.592 116.266 115.700 -0.044 0.000 2.575 52 S HA 0.444 4.914 4.470 0.001 0.000 0.295 52 S C 1.903 176.479 174.600 -0.040 0.000 1.267 52 S CA 0.786 58.969 58.200 -0.029 0.000 1.074 52 S CB 0.868 64.059 63.200 -0.015 0.000 0.829 52 S HN 1.748 nan 8.310 nan 0.000 0.497 53 A N 4.378 127.168 122.820 -0.050 0.000 2.015 53 A HA -0.089 4.231 4.320 0.001 0.000 0.219 53 A C 2.173 179.705 177.584 -0.086 0.000 1.163 53 A CA 1.568 53.573 52.037 -0.053 0.000 0.646 53 A CB -0.564 18.408 19.000 -0.048 0.000 0.806 53 A HN 0.940 nan 8.150 nan 0.000 0.448 54 Q N -0.618 119.086 119.800 -0.159 0.000 2.096 54 Q HA -0.008 4.333 4.340 0.001 0.000 0.197 54 Q C 1.912 177.780 176.000 -0.220 0.000 0.964 54 Q CA 1.100 56.699 55.803 -0.339 0.000 0.838 54 Q CB -0.173 28.180 28.738 -0.642 0.000 0.906 54 Q HN 0.744 nan 8.270 nan 0.000 0.444 55 I N 0.539 121.088 120.570 -0.036 0.000 2.208 55 I HA -0.323 3.847 4.170 0.001 0.000 0.245 55 I C 2.109 178.293 176.117 0.112 0.000 1.097 55 I CA 1.318 62.713 61.300 0.158 0.000 1.363 55 I CB -0.171 37.941 38.000 0.186 0.000 1.051 55 I HN 0.125 nan 8.210 nan 0.000 0.413 56 K N 0.705 121.128 120.400 0.039 0.000 2.057 56 K HA -0.089 4.231 4.320 0.001 0.000 0.206 56 K C 2.206 178.829 176.600 0.038 0.000 1.050 56 K CA 1.417 57.720 56.287 0.027 0.000 0.935 56 K CB -0.508 31.993 32.500 0.001 0.000 0.715 56 K HN 0.418 nan 8.250 nan 0.000 0.439 57 G N 0.207 109.024 108.800 0.027 0.000 2.418 57 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 57 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 57 G C 1.312 176.268 174.900 0.093 0.000 1.158 57 G CA 1.236 46.359 45.100 0.038 0.000 0.771 57 G HN 0.335 nan 8.290 nan 0.000 0.545 58 H N 0.659 119.777 119.070 0.080 0.000 2.389 58 H HA 0.038 4.594 4.556 0.000 0.000 0.299 58 H C 2.711 178.121 175.328 0.137 0.000 1.081 58 H CA 1.689 57.849 56.048 0.188 0.000 1.345 58 H CB -0.515 29.488 29.762 0.402 0.000 1.393 58 H HN 0.235 nan 8.280 nan 0.000 0.520 59 G N 0.433 109.273 108.800 0.066 0.000 2.442 59 G HA2 -0.288 3.672 3.960 0.001 0.000 0.219 59 G HA3 -0.288 3.672 3.960 0.001 0.000 0.219 59 G C 1.589 176.479 174.900 -0.017 0.000 1.141 59 G CA 0.893 45.995 45.100 0.005 0.000 0.763 59 G HN 0.399 nan 8.290 nan 0.000 0.554 60 K N 0.443 120.841 120.400 -0.003 0.000 2.097 60 K HA -0.051 4.269 4.320 0.001 0.000 0.206 60 K C 2.537 179.123 176.600 -0.022 0.000 1.049 60 K CA 1.203 57.492 56.287 0.004 0.000 0.933 60 K CB -0.112 32.397 32.500 0.016 0.000 0.717 60 K HN 0.253 nan 8.250 nan 0.000 0.442 61 K N 0.587 120.942 120.400 -0.075 0.000 2.057 61 K HA -0.095 4.226 4.320 0.001 0.000 0.206 61 K C 2.117 178.657 176.600 -0.101 0.000 1.050 61 K CA 1.249 57.481 56.287 -0.091 0.000 0.935 61 K CB -0.202 32.217 32.500 -0.135 0.000 0.715 61 K HN -0.070 nan 8.250 nan 0.000 0.439 62 V N 1.675 121.492 119.914 -0.162 0.000 2.332 62 V HA -0.281 3.840 4.120 0.001 0.000 0.248 62 V C 2.416 178.478 176.094 -0.054 0.000 1.055 62 V CA 2.144 64.388 62.300 -0.093 0.000 1.038 62 V CB -0.750 31.024 31.823 -0.081 0.000 0.651 62 V HN 0.377 nan 8.190 nan 0.000 0.450 63 A N -0.663 122.148 122.820 -0.014 0.000 1.898 63 A HA -0.243 4.077 4.320 0.001 0.000 0.216 63 A C 2.283 179.895 177.584 0.047 0.000 1.181 63 A CA 1.758 53.821 52.037 0.043 0.000 0.620 63 A CB -0.521 18.547 19.000 0.114 0.000 0.819 63 A HN 0.607 nan 8.150 nan 0.000 0.442 64 E N -0.029 120.186 120.200 0.024 0.000 2.097 64 E HA -0.220 4.130 4.350 0.001 0.000 0.196 64 E C 2.117 178.713 176.600 -0.005 0.000 1.000 64 E CA 1.280 57.691 56.400 0.017 0.000 0.804 64 E CB -0.245 29.462 29.700 0.011 0.000 0.740 64 E HN 0.558 nan 8.360 nan 0.000 0.454 65 A N 0.767 123.574 122.820 -0.022 0.000 1.930 65 A HA -0.120 4.201 4.320 0.001 0.000 0.217 65 A C 2.194 179.741 177.584 -0.062 0.000 1.175 65 A CA 0.953 52.966 52.037 -0.040 0.000 0.627 65 A CB -0.520 18.457 19.000 -0.038 0.000 0.815 65 A HN 0.290 nan 8.150 nan 0.000 0.443 66 L N -0.597 120.585 121.223 -0.068 0.000 2.056 66 L HA -0.147 4.193 4.340 0.001 0.000 0.207 66 L C 2.523 179.287 176.870 -0.177 0.000 1.078 66 L CA 0.942 55.739 54.840 -0.072 0.000 0.749 66 L CB -0.572 41.449 42.059 -0.064 0.000 0.901 66 L HN 0.239 nan 8.230 nan 0.000 0.433 67 V N -0.229 119.592 119.914 -0.154 0.000 2.287 67 V HA -0.266 3.854 4.120 0.001 0.000 0.248 67 V C 2.544 178.545 176.094 -0.155 0.000 1.053 67 V CA 1.713 63.870 62.300 -0.237 0.000 1.027 67 V CB -0.467 31.344 31.823 -0.020 0.000 0.646 67 V HN 0.452 nan 8.190 nan 0.000 0.447 68 E N 0.220 120.393 120.200 -0.044 0.000 2.110 68 E HA -0.183 4.167 4.350 0.001 0.000 0.193 68 E C 2.362 179.022 176.600 0.099 0.000 0.988 68 E CA 1.447 57.880 56.400 0.055 0.000 0.804 68 E CB -0.431 29.270 29.700 0.002 0.000 0.745 68 E HN 0.594 nan 8.360 nan 0.000 0.458 69 A N 1.619 124.454 122.820 0.025 0.000 1.902 69 A HA -0.078 4.242 4.320 0.001 0.000 0.217 69 A C 2.439 180.116 177.584 0.156 0.000 1.181 69 A CA 1.910 54.006 52.037 0.098 0.000 0.623 69 A CB -0.509 18.520 19.000 0.048 0.000 0.818 69 A HN 0.268 nan 8.150 nan 0.000 0.443 70 A N 0.249 123.030 122.820 -0.066 0.000 1.933 70 A HA -0.177 4.143 4.320 0.001 0.000 0.218 70 A C 1.836 179.298 177.584 -0.204 0.000 1.175 70 A CA 1.777 53.592 52.037 -0.371 0.000 0.628 70 A CB -0.577 17.851 19.000 -0.954 0.000 0.814 70 A HN 0.530 nan 8.150 nan 0.000 0.444 71 N N -0.175 118.440 118.700 -0.141 0.000 2.396 71 N HA -0.062 4.678 4.740 0.001 0.000 0.180 71 N C 0.334 175.657 175.510 -0.312 0.000 1.028 71 N CA 0.919 53.857 53.050 -0.187 0.000 0.893 71 N CB -0.236 38.161 38.487 -0.150 0.000 0.967 71 N HN 0.657 nan 8.380 nan 0.000 0.440 72 H N -0.419 118.621 119.070 -0.050 0.000 2.528 72 H HA 0.227 4.783 4.556 0.001 0.000 0.256 72 H C 1.084 176.409 175.328 -0.005 0.000 1.204 72 H CA -0.198 55.833 56.048 -0.027 0.000 0.955 72 H CB 0.404 30.150 29.762 -0.027 0.000 1.817 72 H HN 0.107 nan 8.280 nan 0.000 0.579 73 I N 0.538 121.143 120.570 0.058 0.000 2.756 73 I HA -0.193 3.977 4.170 0.001 0.000 0.262 73 I C 1.022 177.180 176.117 0.070 0.000 1.225 73 I CA 1.018 62.370 61.300 0.087 0.000 1.472 73 I CB 0.262 38.282 38.000 0.034 0.000 1.094 73 I HN 0.130 nan 8.210 nan 0.000 0.454 74 D N 0.461 120.886 120.400 0.042 0.000 2.269 74 D HA -0.093 4.547 4.640 0.001 0.000 0.208 74 D C 0.357 176.678 176.300 0.036 0.000 0.963 74 D CA 0.998 55.017 54.000 0.031 0.000 0.864 74 D CB -0.082 40.726 40.800 0.014 0.000 0.936 74 D HN 0.307 nan 8.370 nan 0.000 0.505 75 D N -0.485 119.945 120.400 0.051 0.000 2.714 75 D HA 0.166 4.807 4.640 0.001 0.000 0.264 75 D C 0.994 177.308 176.300 0.024 0.000 1.231 75 D CA -0.285 53.734 54.000 0.032 0.000 0.802 75 D CB -0.037 40.782 40.800 0.030 0.000 1.319 75 D HN -0.114 nan 8.370 nan 0.000 0.528 76 I N 0.841 121.418 120.570 0.012 0.000 2.315 76 I HA -0.165 4.006 4.170 0.001 0.000 0.248 76 I C 2.440 178.519 176.117 -0.062 0.000 1.117 76 I CA 1.059 62.347 61.300 -0.021 0.000 1.404 76 I CB -0.066 37.909 38.000 -0.042 0.000 1.071 76 I HN 0.330 nan 8.210 nan 0.000 0.419 77 A N 1.157 123.941 122.820 -0.061 0.000 1.908 77 A HA -0.178 4.143 4.320 0.001 0.000 0.218 77 A C 2.440 179.983 177.584 -0.068 0.000 1.181 77 A CA 2.113 54.107 52.037 -0.072 0.000 0.627 77 A CB -1.450 17.513 19.000 -0.061 0.000 0.818 77 A HN 0.469 nan 8.150 nan 0.000 0.445 78 G N -0.784 107.984 108.800 -0.053 0.000 2.404 78 G HA2 0.035 3.996 3.960 0.001 0.000 0.215 78 G HA3 0.035 3.996 3.960 0.001 0.000 0.215 78 G C 1.733 176.580 174.900 -0.088 0.000 1.174 78 G CA 1.382 46.447 45.100 -0.057 0.000 0.780 78 G HN 0.828 nan 8.290 nan 0.000 0.537 79 A N 0.107 122.860 122.820 -0.112 0.000 1.969 79 A HA 0.263 4.584 4.320 0.001 0.000 0.218 79 A C 2.060 179.560 177.584 -0.141 0.000 1.169 79 A CA 0.875 52.800 52.037 -0.187 0.000 0.635 79 A CB -0.168 18.689 19.000 -0.239 0.000 0.810 79 A HN 0.345 nan 8.150 nan 0.000 0.445 80 L N -0.806 120.350 121.223 -0.111 0.000 2.857 80 L HA 0.132 4.473 4.340 0.001 0.000 0.249 80 L C 2.092 178.912 176.870 -0.084 0.000 1.172 80 L CA 0.458 55.240 54.840 -0.098 0.000 0.980 80 L CB 0.099 42.088 42.059 -0.117 0.000 1.299 80 L HN 0.413 nan 8.230 nan 0.000 0.535 81 S N 1.026 116.678 115.700 -0.079 0.000 2.372 81 S HA -0.203 4.267 4.470 0.001 0.000 0.227 81 S C 2.026 176.593 174.600 -0.054 0.000 1.044 81 S CA 1.652 59.810 58.200 -0.070 0.000 1.050 81 S CB 0.115 63.279 63.200 -0.060 0.000 0.901 81 S HN 0.314 nan 8.310 nan 0.000 0.447 82 K N 0.496 120.872 120.400 -0.040 0.000 2.305 82 K HA 0.175 4.495 4.320 0.001 0.000 0.199 82 K C 1.880 178.483 176.600 0.005 0.000 1.047 82 K CA 0.243 56.517 56.287 -0.022 0.000 0.976 82 K CB -0.732 31.757 32.500 -0.018 0.000 0.765 82 K HN 0.366 nan 8.250 nan 0.000 0.474 83 L N 1.376 122.609 121.223 0.016 0.000 2.156 83 L HA -0.062 4.278 4.340 0.001 0.000 0.208 83 L C 1.849 178.803 176.870 0.139 0.000 1.095 83 L CA 1.501 56.401 54.840 0.099 0.000 0.770 83 L CB -0.488 41.606 42.059 0.059 0.000 0.914 83 L HN 0.001 nan 8.230 nan 0.000 0.439 84 S N -0.342 115.355 115.700 -0.004 0.000 2.356 84 S HA -0.174 4.296 4.470 0.001 0.000 0.223 84 S C 1.551 176.117 174.600 -0.057 0.000 1.032 84 S CA 1.315 59.471 58.200 -0.074 0.000 1.005 84 S CB -0.488 62.626 63.200 -0.143 0.000 0.867 84 S HN 0.491 nan 8.310 nan 0.000 0.449 85 D N 1.468 121.841 120.400 -0.046 0.000 2.104 85 D HA -0.096 4.544 4.640 0.001 0.000 0.194 85 D C 1.910 178.194 176.300 -0.026 0.000 0.994 85 D CA 0.670 54.642 54.000 -0.047 0.000 0.830 85 D CB -0.572 40.206 40.800 -0.036 0.000 0.959 85 D HN 0.231 nan 8.370 nan 0.000 0.452 86 L N 0.351 121.576 121.223 0.003 0.000 2.012 86 L HA -0.191 4.150 4.340 0.001 0.000 0.210 86 L C 2.001 178.830 176.870 -0.067 0.000 1.073 86 L CA 1.987 56.804 54.840 -0.038 0.000 0.748 86 L CB -0.632 41.395 42.059 -0.055 0.000 0.891 86 L HN 0.048 nan 8.230 nan 0.000 0.431 87 H N -1.036 118.032 119.070 -0.004 0.000 2.372 87 H HA 0.154 4.710 4.556 0.001 0.000 0.301 87 H C 2.058 177.400 175.328 0.024 0.000 1.065 87 H CA 1.418 57.498 56.048 0.053 0.000 1.364 87 H CB -0.177 29.689 29.762 0.174 0.000 1.406 87 H HN 0.495 nan 8.280 nan 0.000 0.521 88 A N 0.196 123.002 122.820 -0.023 0.000 1.911 88 A HA -0.058 4.262 4.320 0.001 0.000 0.212 88 A C 2.004 179.545 177.584 -0.073 0.000 1.189 88 A CA 0.902 52.761 52.037 -0.297 0.000 0.639 88 A CB -0.015 18.466 19.000 -0.864 0.000 0.839 88 A HN 0.363 nan 8.150 nan 0.000 0.449 89 Q N -0.885 118.882 119.800 -0.054 0.000 2.165 89 Q HA 0.030 4.370 4.340 0.001 0.000 0.197 89 Q C 2.095 178.107 176.000 0.020 0.000 0.952 89 Q CA 1.239 57.041 55.803 -0.000 0.000 0.848 89 Q CB 0.024 28.747 28.738 -0.023 0.000 0.931 89 Q HN 0.616 nan 8.270 nan 0.000 0.470 90 K N 0.742 121.141 120.400 -0.002 0.000 2.078 90 K HA 0.027 4.347 4.320 0.001 0.000 0.203 90 K C 1.800 178.398 176.600 -0.003 0.000 1.043 90 K CA 0.522 56.801 56.287 -0.013 0.000 0.960 90 K CB 0.224 32.700 32.500 -0.040 0.000 0.761 90 K HN 0.087 nan 8.250 nan 0.000 0.448 91 L N 0.626 121.846 121.223 -0.004 0.000 2.446 91 L HA 0.124 4.464 4.340 0.001 0.000 0.219 91 L C 0.090 177.040 176.870 0.134 0.000 1.116 91 L CA -0.103 54.745 54.840 0.014 0.000 0.844 91 L CB 0.084 42.094 42.059 -0.082 0.000 0.970 91 L HN 0.169 nan 8.230 nan 0.000 0.457 92 R N 0.221 120.829 120.500 0.180 0.000 3.322 92 R HA -0.132 4.209 4.340 0.001 0.000 0.253 92 R C -0.576 175.942 176.300 0.363 0.000 0.987 92 R CA 0.198 56.473 56.100 0.292 0.000 0.666 92 R CB -2.855 27.562 30.300 0.195 0.000 1.072 92 R HN 0.088 nan 8.270 nan 0.000 0.447 93 V N 1.466 121.587 119.914 0.346 0.000 2.529 93 V HA -0.013 4.108 4.120 0.001 0.000 0.292 93 V C 1.308 177.607 176.094 0.340 0.000 1.028 93 V CA -0.289 62.122 62.300 0.185 0.000 1.074 93 V CB 1.070 32.858 31.823 -0.059 0.000 0.958 93 V HN 0.186 nan 8.190 nan 0.000 0.481 94 D N 8.021 128.570 120.400 0.249 0.000 2.450 94 D HA 0.044 4.684 4.640 0.001 0.000 0.247 94 D C -1.287 175.153 176.300 0.233 0.000 1.162 94 D CA -1.553 52.555 54.000 0.180 0.000 0.879 94 D CB 1.790 42.690 40.800 0.165 0.000 1.163 94 D HN 0.257 nan 8.370 nan 0.000 0.472 95 P HA -0.173 nan 4.420 nan 0.000 0.218 95 P C 1.571 179.041 177.300 0.284 0.000 1.146 95 P CA 0.947 64.268 63.100 0.369 0.000 0.813 95 P CB -0.143 31.669 31.700 0.186 0.000 0.778 96 V N -2.190 117.804 119.914 0.133 0.000 2.594 96 V HA -0.224 3.897 4.120 0.001 0.000 0.253 96 V C 1.717 177.818 176.094 0.011 0.000 1.069 96 V CA 2.009 64.346 62.300 0.062 0.000 1.082 96 V CB -2.111 29.726 31.823 0.025 0.000 0.680 96 V HN 0.052 nan 8.190 nan 0.000 0.469 97 N N 0.074 118.754 118.700 -0.034 0.000 2.396 97 N HA 0.067 4.807 4.740 0.001 0.000 0.180 97 N C 1.465 176.803 175.510 -0.287 0.000 1.028 97 N CA 1.266 54.197 53.050 -0.198 0.000 0.893 97 N CB -0.298 38.018 38.487 -0.285 0.000 0.967 97 N HN 0.542 nan 8.380 nan 0.000 0.440 98 F N 1.484 121.400 119.950 -0.055 0.000 2.234 98 F HA -0.011 4.516 4.527 0.000 0.000 0.299 98 F C 2.056 177.825 175.800 -0.051 0.000 1.087 98 F CA 0.852 58.812 58.000 -0.065 0.000 1.340 98 F CB -0.052 38.903 39.000 -0.075 0.000 1.031 98 F HN -0.076 nan 8.300 nan 0.000 0.500 99 K N 0.352 120.815 120.400 0.106 0.000 2.097 99 K HA -0.091 4.230 4.320 0.001 0.000 0.205 99 K C 1.984 178.588 176.600 0.006 0.000 1.050 99 K CA 1.158 57.478 56.287 0.055 0.000 0.938 99 K CB -0.389 32.127 32.500 0.026 0.000 0.718 99 K HN 0.282 nan 8.250 nan 0.000 0.442 100 L N 0.607 121.758 121.223 -0.120 0.000 2.017 100 L HA -0.179 4.161 4.340 0.001 0.000 0.208 100 L C 2.435 179.272 176.870 -0.055 0.000 1.073 100 L CA 0.634 55.312 54.840 -0.269 0.000 0.745 100 L CB -0.461 41.233 42.059 -0.609 0.000 0.894 100 L HN 0.157 nan 8.230 nan 0.000 0.432 101 L N 0.387 121.579 121.223 -0.052 0.000 2.056 101 L HA -0.019 4.321 4.340 0.001 0.000 0.207 101 L C 2.376 179.304 176.870 0.097 0.000 1.078 101 L CA 1.997 56.841 54.840 0.007 0.000 0.749 101 L CB -1.116 40.906 42.059 -0.061 0.000 0.901 101 L HN 0.121 nan 8.230 nan 0.000 0.433 102 G N -1.398 107.466 108.800 0.107 0.000 2.446 102 G HA2 -0.366 3.594 3.960 0.001 0.000 0.217 102 G HA3 -0.366 3.594 3.960 0.001 0.000 0.217 102 G C 1.698 176.731 174.900 0.222 0.000 1.168 102 G CA 1.008 46.205 45.100 0.162 0.000 0.771 102 G HN 0.640 nan 8.290 nan 0.000 0.551 103 H N 0.117 119.254 119.070 0.112 0.000 2.319 103 H HA -0.135 4.421 4.556 0.001 0.000 0.299 103 H C 2.505 177.911 175.328 0.129 0.000 1.092 103 H CA 1.730 57.847 56.048 0.117 0.000 1.302 103 H CB -0.288 29.535 29.762 0.102 0.000 1.373 103 H HN 0.328 nan 8.280 nan 0.000 0.497 104 C N 0.450 119.780 119.300 0.049 0.000 2.413 104 C HA -0.144 4.316 4.460 0.001 0.000 0.277 104 C C 2.728 177.732 174.990 0.023 0.000 1.265 104 C CA 0.897 59.919 59.018 0.006 0.000 1.752 104 C CB -1.690 26.114 27.740 0.107 0.000 1.998 104 C HN 0.590 nan 8.230 nan 0.000 0.489 105 F N 0.875 120.807 119.950 -0.030 0.000 2.134 105 F HA -0.121 4.406 4.527 0.001 0.000 0.299 105 F C 2.039 177.818 175.800 -0.035 0.000 1.097 105 F CA 1.370 59.367 58.000 -0.005 0.000 1.264 105 F CB -0.181 38.851 39.000 0.053 0.000 1.001 105 F HN 0.037 nan 8.300 nan 0.000 0.479 106 L N -0.322 120.875 121.223 -0.044 0.000 2.083 106 L HA -0.207 4.134 4.340 0.001 0.000 0.209 106 L C 2.328 179.040 176.870 -0.264 0.000 1.083 106 L CA 1.134 55.868 54.840 -0.177 0.000 0.752 106 L CB -1.080 40.903 42.059 -0.127 0.000 0.899 106 L HN 0.014 nan 8.230 nan 0.000 0.433 107 V N -1.333 118.409 119.914 -0.286 0.000 2.295 107 V HA -0.275 3.846 4.120 0.001 0.000 0.246 107 V C 2.410 178.390 176.094 -0.190 0.000 1.049 107 V CA 1.567 63.719 62.300 -0.247 0.000 1.024 107 V CB -0.412 31.256 31.823 -0.258 0.000 0.648 107 V HN 0.240 nan 8.190 nan 0.000 0.447 108 V N -0.305 119.496 119.914 -0.190 0.000 2.343 108 V HA -0.225 3.895 4.120 0.001 0.000 0.247 108 V C 2.422 178.451 176.094 -0.107 0.000 1.051 108 V CA 1.901 64.128 62.300 -0.122 0.000 1.036 108 V CB -0.479 31.276 31.823 -0.114 0.000 0.654 108 V HN 0.414 nan 8.190 nan 0.000 0.451 109 V N 0.410 120.150 119.914 -0.289 0.000 2.332 109 V HA -0.283 3.837 4.120 0.001 0.000 0.248 109 V C 2.728 178.802 176.094 -0.034 0.000 1.055 109 V CA 2.068 64.278 62.300 -0.151 0.000 1.038 109 V CB -1.216 30.414 31.823 -0.321 0.000 0.651 109 V HN 0.567 nan 8.190 nan 0.000 0.450 110 A N -0.274 122.474 122.820 -0.119 0.000 1.908 110 A HA -0.174 4.146 4.320 0.001 0.000 0.218 110 A C 2.414 179.920 177.584 -0.130 0.000 1.181 110 A CA 2.130 54.104 52.037 -0.105 0.000 0.627 110 A CB -0.727 18.195 19.000 -0.130 0.000 0.818 110 A HN 0.335 nan 8.150 nan 0.000 0.445 111 V N -0.401 119.400 119.914 -0.189 0.000 2.287 111 V HA -0.253 3.867 4.120 0.001 0.000 0.248 111 V C 2.383 178.204 176.094 -0.455 0.000 1.053 111 V CA 2.194 64.297 62.300 -0.328 0.000 1.027 111 V CB -0.886 30.686 31.823 -0.419 0.000 0.646 111 V HN 0.681 nan 8.190 nan 0.000 0.447 112 H N -2.390 116.499 119.070 -0.301 0.000 2.520 112 H HA 0.187 4.744 4.556 0.001 0.000 0.279 112 H C 0.411 175.180 175.328 -0.932 0.000 0.990 112 H CA 0.756 56.425 56.048 -0.633 0.000 1.288 112 H CB 0.422 29.721 29.762 -0.772 0.000 1.446 112 H HN 0.464 nan 8.280 nan 0.000 0.538 113 F N 1.150 121.090 119.950 -0.016 0.000 2.577 113 F HA 0.260 4.787 4.527 0.001 0.000 0.342 113 F C -1.784 173.979 175.800 -0.062 0.000 1.479 113 F CA -1.723 56.250 58.000 -0.045 0.000 1.110 113 F CB 1.285 40.244 39.000 -0.069 0.000 1.306 113 F HN -0.047 nan 8.300 nan 0.000 0.554 114 P HA -0.177 nan 4.420 nan 0.000 0.218 114 P C 1.735 179.052 177.300 0.027 0.000 1.149 114 P CA 1.588 64.690 63.100 0.003 0.000 0.817 114 P CB 0.130 31.809 31.700 -0.035 0.000 0.785 115 S N -0.789 114.935 115.700 0.040 0.000 2.423 115 S HA -0.103 4.368 4.470 0.001 0.000 0.231 115 S C 1.949 176.575 174.600 0.043 0.000 1.014 115 S CA 0.648 58.871 58.200 0.038 0.000 0.965 115 S CB -1.324 61.898 63.200 0.037 0.000 0.785 115 S HN -0.053 nan 8.310 nan 0.000 0.495 116 L N 0.588 121.848 121.223 0.062 0.000 2.179 116 L HA 0.428 4.768 4.340 0.001 0.000 0.208 116 L C 1.079 177.962 176.870 0.021 0.000 1.096 116 L CA 1.029 55.888 54.840 0.031 0.000 0.779 116 L CB -1.089 40.979 42.059 0.015 0.000 0.922 116 L HN 0.464 nan 8.230 nan 0.000 0.443 117 L N 1.093 122.332 121.223 0.028 0.000 2.480 117 L HA 0.182 4.522 4.340 0.001 0.000 0.243 117 L C 0.741 177.645 176.870 0.056 0.000 1.315 117 L CA -0.080 54.774 54.840 0.025 0.000 1.231 117 L CB -0.776 41.272 42.059 -0.017 0.000 1.444 117 L HN 0.301 nan 8.230 nan 0.000 0.409 118 T N -0.438 114.152 114.554 0.059 0.000 2.680 118 T HA 0.148 4.499 4.350 0.001 0.000 0.314 118 T C -1.461 173.303 174.700 0.106 0.000 1.045 118 T CA -0.959 61.181 62.100 0.067 0.000 1.025 118 T CB 0.171 69.066 68.868 0.046 0.000 1.000 118 T HN 0.219 nan 8.240 nan 0.000 0.535 119 P HA -0.054 nan 4.420 nan 0.000 0.216 119 P C 1.589 178.923 177.300 0.056 0.000 1.150 119 P CA 1.062 64.202 63.100 0.068 0.000 0.837 119 P CB 0.060 31.773 31.700 0.022 0.000 0.786 120 E N -0.690 119.540 120.200 0.049 0.000 2.072 120 E HA -0.101 4.249 4.350 0.001 0.000 0.191 120 E C 1.957 178.599 176.600 0.069 0.000 0.985 120 E CA 1.096 57.522 56.400 0.044 0.000 0.801 120 E CB -0.507 29.212 29.700 0.031 0.000 0.750 120 E HN 0.064 nan 8.360 nan 0.000 0.452 121 V N 0.780 120.741 119.914 0.078 0.000 2.427 121 V HA -0.254 3.866 4.120 0.001 0.000 0.248 121 V C 2.255 178.436 176.094 0.144 0.000 1.051 121 V CA 1.966 64.315 62.300 0.082 0.000 1.048 121 V CB -0.674 31.178 31.823 0.048 0.000 0.666 121 V HN 0.392 nan 8.190 nan 0.000 0.456 122 H N 0.488 119.583 119.070 0.041 0.000 2.289 122 H HA -0.259 4.298 4.556 0.001 0.000 0.296 122 H C 2.272 177.645 175.328 0.075 0.000 1.091 122 H CA 1.754 57.837 56.048 0.057 0.000 1.274 122 H CB 0.036 29.827 29.762 0.049 0.000 1.364 122 H HN 0.413 nan 8.280 nan 0.000 0.490 123 A N 0.090 123.009 122.820 0.165 0.000 1.883 123 A HA -0.205 4.115 4.320 0.001 0.000 0.217 123 A C 2.610 180.276 177.584 0.136 0.000 1.186 123 A CA 1.995 54.086 52.037 0.090 0.000 0.624 123 A CB -0.875 18.137 19.000 0.021 0.000 0.822 123 A HN 0.531 nan 8.150 nan 0.000 0.444 124 S N -0.320 115.457 115.700 0.129 0.000 2.368 124 S HA -0.055 4.415 4.470 0.001 0.000 0.225 124 S C 1.828 176.545 174.600 0.195 0.000 1.030 124 S CA 1.308 59.586 58.200 0.131 0.000 0.999 124 S CB -0.378 62.876 63.200 0.089 0.000 0.844 124 S HN 0.491 nan 8.310 nan 0.000 0.459 125 L N 0.974 122.325 121.223 0.213 0.000 2.109 125 L HA -0.129 4.211 4.340 0.001 0.000 0.207 125 L C 2.381 179.454 176.870 0.338 0.000 1.086 125 L CA 1.433 56.450 54.840 0.293 0.000 0.760 125 L CB -0.559 41.637 42.059 0.227 0.000 0.910 125 L HN 0.311 nan 8.230 nan 0.000 0.437 126 D N 0.239 120.813 120.400 0.289 0.000 2.104 126 D HA -0.223 4.417 4.640 0.001 0.000 0.194 126 D C 2.151 178.571 176.300 0.200 0.000 0.994 126 D CA 1.470 55.623 54.000 0.254 0.000 0.830 126 D CB 0.185 41.142 40.800 0.262 0.000 0.959 126 D HN 0.072 nan 8.370 nan 0.000 0.452 127 K N -0.807 119.704 120.400 0.185 0.000 2.063 127 K HA -0.158 4.162 4.320 0.001 0.000 0.208 127 K C 2.100 178.803 176.600 0.171 0.000 1.048 127 K CA 0.992 57.367 56.287 0.146 0.000 0.928 127 K CB -0.400 32.177 32.500 0.127 0.000 0.713 127 K HN 0.221 nan 8.250 nan 0.000 0.442 128 F N 1.913 121.914 119.950 0.084 0.000 2.069 128 F HA -0.249 4.278 4.527 0.000 0.000 0.298 128 F C 2.111 177.947 175.800 0.061 0.000 1.113 128 F CA 1.690 59.735 58.000 0.074 0.000 1.214 128 F CB -0.573 38.498 39.000 0.117 0.000 0.978 128 F HN -0.145 nan 8.300 nan 0.000 0.474 129 V N -0.617 119.303 119.914 0.011 0.000 2.515 129 V HA -0.196 3.925 4.120 0.001 0.000 0.250 129 V C 2.233 178.260 176.094 -0.111 0.000 1.058 129 V CA 1.843 64.065 62.300 -0.129 0.000 1.064 129 V CB -1.332 30.545 31.823 0.090 0.000 0.675 129 V HN 0.512 nan 8.190 nan 0.000 0.461 130 L N 0.698 121.905 121.223 -0.026 0.000 2.109 130 L HA 0.107 4.448 4.340 0.001 0.000 0.207 130 L C 2.718 179.534 176.870 -0.090 0.000 1.086 130 L CA 1.702 56.525 54.840 -0.028 0.000 0.760 130 L CB -0.605 41.468 42.059 0.023 0.000 0.910 130 L HN 0.342 nan 8.230 nan 0.000 0.437 131 A N -0.913 121.841 122.820 -0.111 0.000 1.902 131 A HA -0.162 4.158 4.320 0.001 0.000 0.217 131 A C 2.212 179.660 177.584 -0.226 0.000 1.181 131 A CA 1.932 53.887 52.037 -0.136 0.000 0.623 131 A CB -0.972 17.977 19.000 -0.086 0.000 0.818 131 A HN 0.288 nan 8.150 nan 0.000 0.443 132 V N -0.095 119.608 119.914 -0.353 0.000 2.295 132 V HA -0.186 3.934 4.120 0.001 0.000 0.246 132 V C 2.835 178.744 176.094 -0.308 0.000 1.049 132 V CA 2.014 64.092 62.300 -0.369 0.000 1.024 132 V CB -1.455 30.066 31.823 -0.504 0.000 0.648 132 V HN 0.613 nan 8.190 nan 0.000 0.447 133 G N -0.593 108.057 108.800 -0.250 0.000 2.440 133 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 133 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 133 G C 1.687 176.330 174.900 -0.428 0.000 1.154 133 G CA 1.564 46.471 45.100 -0.321 0.000 0.767 133 G HN 0.472 nan 8.290 nan 0.000 0.552 134 T N 0.658 115.059 114.554 -0.256 0.000 2.788 134 T HA -0.092 4.258 4.350 0.001 0.000 0.268 134 T C 2.517 177.076 174.700 -0.235 0.000 1.044 134 T CA 1.131 63.107 62.100 -0.206 0.000 1.139 134 T CB -0.190 68.604 68.868 -0.123 0.000 0.867 134 T HN 0.066 nan 8.240 nan 0.000 0.454 135 V N 1.463 121.231 119.914 -0.244 0.000 2.358 135 V HA -0.061 4.059 4.120 0.001 0.000 0.246 135 V C 2.378 178.297 176.094 -0.293 0.000 1.047 135 V CA 1.385 63.550 62.300 -0.225 0.000 1.035 135 V CB -0.538 31.167 31.823 -0.196 0.000 0.658 135 V HN 0.464 nan 8.190 nan 0.000 0.452 136 L N 0.562 121.533 121.223 -0.419 0.000 2.362 136 L HA -0.078 4.263 4.340 0.001 0.000 0.219 136 L C 2.075 178.590 176.870 -0.592 0.000 1.134 136 L CA 1.668 56.198 54.840 -0.517 0.000 0.807 136 L CB -0.714 40.917 42.059 -0.713 0.000 0.927 136 L HN 0.563 nan 8.230 nan 0.000 0.447 137 T N -4.787 109.423 114.554 -0.573 0.000 3.134 137 T HA 0.317 4.667 4.350 0.001 0.000 0.260 137 T C 1.692 176.199 174.700 -0.323 0.000 1.027 137 T CA 0.352 62.176 62.100 -0.460 0.000 0.913 137 T CB 0.546 69.279 68.868 -0.224 0.000 1.046 137 T HN 0.171 nan 8.240 nan 0.000 0.553 138 A N 2.497 125.151 122.820 -0.276 0.000 1.917 138 A HA -0.104 4.217 4.320 0.001 0.000 0.219 138 A C 2.081 179.573 177.584 -0.153 0.000 1.182 138 A CA 1.389 53.322 52.037 -0.173 0.000 0.633 138 A CB -0.545 18.363 19.000 -0.153 0.000 0.819 138 A HN 0.419 nan 8.150 nan 0.000 0.448 139 K N -0.870 119.385 120.400 -0.241 0.000 2.569 139 K HA 0.053 4.373 4.320 0.001 0.000 0.193 139 K C 0.167 176.699 176.600 -0.113 0.000 1.026 139 K CA 0.351 56.529 56.287 -0.181 0.000 1.093 139 K CB -0.231 32.150 32.500 -0.198 0.000 0.849 139 K HN 0.637 nan 8.250 nan 0.000 0.509 140 Y N -0.275 120.005 120.300 -0.033 0.000 2.458 140 Y HA 0.265 4.815 4.550 0.001 0.000 0.256 140 Y C 0.210 176.097 175.900 -0.022 0.000 1.159 140 Y CA -0.391 57.697 58.100 -0.020 0.000 1.261 140 Y CB 0.230 38.680 38.460 -0.017 0.000 1.119 140 Y HN -0.125 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.552 120.500 0.087 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.126 56.100 0.042 0.000 0.921 141 R CB 0.000 30.314 30.300 0.023 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535