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 3o5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE NAKLDQIRLY LDQKGAELAI FSDPVTINYL TGFFCDPHER QLFLFVYHDL DATA SEQUENCE APVLFVPALE VARASQAISF PVFGYVDSEN PWEKIKAVLP NTAAKTIYAE DATA SEQUENCE FDHLNVNKFH GLQTIFSGQF NNL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.498 175.510 -0.019 0.000 1.280 1 N CA 0.000 53.050 53.050 0.000 0.000 0.885 1 N CB 0.000 38.501 38.487 0.024 0.000 1.341 2 A N 3.092 125.893 122.820 -0.032 0.000 1.933 2 A HA -0.131 4.189 4.320 0.000 0.000 0.218 2 A C 1.791 179.349 177.584 -0.044 0.000 1.175 2 A CA 1.296 53.314 52.037 -0.032 0.000 0.628 2 A CB -0.161 18.819 19.000 -0.032 0.000 0.814 2 A HN 0.719 nan 8.150 nan 0.000 0.444 3 K N -0.360 119.991 120.400 -0.081 0.000 2.057 3 K HA 0.029 4.350 4.320 0.000 0.000 0.206 3 K C 1.774 178.327 176.600 -0.079 0.000 1.050 3 K CA 1.297 57.521 56.287 -0.104 0.000 0.935 3 K CB -0.342 32.030 32.500 -0.213 0.000 0.715 3 K HN 0.445 nan 8.250 nan 0.000 0.439 4 L N 1.096 122.273 121.223 -0.077 0.000 2.141 4 L HA -0.177 4.163 4.340 0.000 0.000 0.209 4 L C 1.708 178.566 176.870 -0.020 0.000 1.094 4 L CA 0.819 55.621 54.840 -0.064 0.000 0.763 4 L CB -0.414 41.591 42.059 -0.090 0.000 0.908 4 L HN 0.176 nan 8.230 nan 0.000 0.437 5 D N -0.031 120.361 120.400 -0.012 0.000 2.097 5 D HA -0.197 4.443 4.640 0.000 0.000 0.195 5 D C 2.290 178.604 176.300 0.024 0.000 0.989 5 D CA 1.142 55.147 54.000 0.007 0.000 0.827 5 D CB -0.133 40.669 40.800 0.004 0.000 0.966 5 D HN 0.381 nan 8.370 nan 0.000 0.456 6 Q N -0.068 119.743 119.800 0.018 0.000 2.124 6 Q HA -0.085 4.256 4.340 0.000 0.000 0.202 6 Q C 2.502 178.543 176.000 0.069 0.000 0.977 6 Q CA 0.662 56.488 55.803 0.038 0.000 0.850 6 Q CB 0.010 28.762 28.738 0.024 0.000 0.901 6 Q HN 0.384 nan 8.270 nan 0.000 0.429 7 I N 0.228 120.830 120.570 0.053 0.000 2.252 7 I HA -0.261 3.909 4.170 0.000 0.000 0.245 7 I C 2.415 178.614 176.117 0.137 0.000 1.102 7 I CA 1.018 62.371 61.300 0.089 0.000 1.385 7 I CB -0.167 37.894 38.000 0.102 0.000 1.064 7 I HN 0.105 nan 8.210 nan 0.000 0.414 8 R N 0.359 120.921 120.500 0.103 0.000 2.091 8 R HA -0.157 4.184 4.340 0.000 0.000 0.238 8 R C 2.370 178.736 176.300 0.110 0.000 1.136 8 R CA 1.278 57.446 56.100 0.113 0.000 0.959 8 R CB -0.413 29.932 30.300 0.075 0.000 0.856 8 R HN 0.373 nan 8.270 nan 0.000 0.437 9 L N -0.160 121.117 121.223 0.091 0.000 2.017 9 L HA -0.241 4.099 4.340 0.000 0.000 0.208 9 L C 2.317 179.231 176.870 0.074 0.000 1.073 9 L CA 1.561 56.444 54.840 0.072 0.000 0.745 9 L CB -0.384 41.712 42.059 0.060 0.000 0.894 9 L HN 0.223 nan 8.230 nan 0.000 0.432 10 Y N 0.525 120.806 120.300 -0.031 0.000 2.114 10 Y HA -0.321 4.229 4.550 0.000 0.000 0.282 10 Y C 2.423 178.252 175.900 -0.118 0.000 1.165 10 Y CA 1.905 59.956 58.100 -0.083 0.000 1.148 10 Y CB -0.211 38.187 38.460 -0.103 0.000 0.972 10 Y HN 0.086 nan 8.280 nan 0.000 0.504 11 L N -0.354 120.918 121.223 0.081 0.000 2.046 11 L HA -0.230 4.110 4.340 0.000 0.000 0.208 11 L C 2.049 178.897 176.870 -0.037 0.000 1.077 11 L CA 1.525 56.364 54.840 -0.001 0.000 0.747 11 L CB -0.619 41.505 42.059 0.109 0.000 0.896 11 L HN 0.219 nan 8.230 nan 0.000 0.432 12 D N -0.285 120.135 120.400 0.033 0.000 2.144 12 D HA -0.163 4.477 4.640 0.000 0.000 0.200 12 D C 2.288 178.570 176.300 -0.030 0.000 0.978 12 D CA 1.032 55.060 54.000 0.046 0.000 0.833 12 D CB -0.034 40.821 40.800 0.092 0.000 0.961 12 D HN 0.401 nan 8.370 nan 0.000 0.470 13 Q N -0.144 119.607 119.800 -0.083 0.000 2.311 13 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 13 Q C 1.936 177.831 176.000 -0.174 0.000 0.954 13 Q CA 1.306 57.038 55.803 -0.119 0.000 0.885 13 Q CB 0.117 28.775 28.738 -0.133 0.000 0.963 13 Q HN 0.231 nan 8.270 nan 0.000 0.471 14 K N 0.060 120.312 120.400 -0.246 0.000 2.372 14 K HA 0.266 4.586 4.320 0.000 0.000 0.200 14 K C 0.970 177.511 176.600 -0.098 0.000 1.022 14 K CA 0.510 56.657 56.287 -0.234 0.000 1.125 14 K CB -0.102 32.126 32.500 -0.453 0.000 0.855 14 K HN 0.343 nan 8.250 nan 0.000 0.524 15 G N -0.678 108.070 108.800 -0.087 0.000 2.198 15 G HA2 0.091 4.051 3.960 0.000 0.000 0.260 15 G HA3 0.091 4.051 3.960 0.000 0.000 0.260 15 G C 0.307 175.159 174.900 -0.079 0.000 1.025 15 G CA 0.665 45.726 45.100 -0.066 0.000 0.769 15 G HN 1.549 nan 8.290 nan 0.000 0.507 16 A N -1.231 121.538 122.820 -0.084 0.000 2.337 16 A HA 0.884 5.205 4.320 0.000 0.000 0.331 16 A C 0.619 178.080 177.584 -0.206 0.000 1.137 16 A CA 0.095 52.098 52.037 -0.058 0.000 0.807 16 A CB 1.041 20.139 19.000 0.164 0.000 1.250 16 A HN 0.201 nan 8.150 nan 0.000 0.468 17 E N -0.035 120.050 120.200 -0.191 0.000 2.431 17 E HA 0.346 4.696 4.350 0.000 0.000 0.200 17 E C -0.382 176.264 176.600 0.077 0.000 0.995 17 E CA 0.320 56.584 56.400 -0.226 0.000 0.915 17 E CB 0.763 30.392 29.700 -0.118 0.000 0.930 17 E HN 0.446 nan 8.360 nan 0.000 0.496 18 L N 0.285 121.506 121.223 -0.003 0.000 2.513 18 L HA 0.696 5.036 4.340 0.000 0.000 0.261 18 L C -1.769 175.042 176.870 -0.099 0.000 0.945 18 L CA -1.003 53.789 54.840 -0.080 0.000 0.848 18 L CB 1.939 43.855 42.059 -0.237 0.000 1.334 18 L HN -0.040 nan 8.230 nan 0.000 0.407 19 A N 5.200 127.951 122.820 -0.116 0.000 2.331 19 A HA 0.787 5.107 4.320 0.000 0.000 0.320 19 A C -0.990 176.389 177.584 -0.341 0.000 1.138 19 A CA -0.472 51.421 52.037 -0.239 0.000 0.790 19 A CB 1.050 19.909 19.000 -0.235 0.000 1.206 19 A HN 0.594 nan 8.150 nan 0.000 0.470 20 I N 2.430 122.738 120.570 -0.438 0.000 2.355 20 I HA 0.363 4.533 4.170 0.000 0.000 0.288 20 I C -1.196 174.685 176.117 -0.392 0.000 0.999 20 I CA -0.199 60.885 61.300 -0.360 0.000 1.163 20 I CB 1.083 38.924 38.000 -0.266 0.000 1.316 20 I HN 0.521 nan 8.210 nan 0.000 0.454 21 F N 3.649 123.581 119.950 -0.031 0.000 2.421 21 F HA 0.298 4.825 4.527 0.000 0.000 0.337 21 F C 1.291 177.154 175.800 0.105 0.000 1.105 21 F CA -0.191 57.829 58.000 0.033 0.000 1.049 21 F CB 1.828 40.827 39.000 -0.002 0.000 1.139 21 F HN 0.528 nan 8.300 nan 0.000 0.479 22 S N -1.214 114.640 115.700 0.256 0.000 2.593 22 S HA 0.066 4.536 4.470 0.000 0.000 0.235 22 S C -0.032 174.456 174.600 -0.188 0.000 1.059 22 S CA -0.358 57.938 58.200 0.161 0.000 0.953 22 S CB -0.030 63.421 63.200 0.418 0.000 0.897 22 S HN 0.559 nan 8.310 nan 0.000 0.507 23 D N 3.664 123.816 120.400 -0.414 0.000 2.339 23 D HA 0.315 4.955 4.640 0.000 0.000 0.256 23 D C -1.797 174.322 176.300 -0.302 0.000 1.214 23 D CA -1.999 51.515 54.000 -0.810 0.000 0.877 23 D CB 1.582 42.087 40.800 -0.493 0.000 1.111 23 D HN -0.017 nan 8.370 nan 0.000 0.478 24 P HA -0.163 nan 4.420 nan 0.000 0.217 24 P C 1.504 178.785 177.300 -0.030 0.000 1.148 24 P CA 0.593 63.570 63.100 -0.205 0.000 0.828 24 P CB 0.374 31.878 31.700 -0.326 0.000 0.783 25 V N -0.740 119.197 119.914 0.038 0.000 2.358 25 V HA -0.212 3.908 4.120 0.000 0.000 0.246 25 V C 2.280 178.414 176.094 0.066 0.000 1.047 25 V CA 2.477 64.840 62.300 0.106 0.000 1.035 25 V CB -1.777 30.082 31.823 0.060 0.000 0.658 25 V HN 0.185 nan 8.190 nan 0.000 0.452 26 T N 0.373 114.934 114.554 0.012 0.000 2.746 26 T HA -0.095 4.256 4.350 0.000 0.000 0.267 26 T C 1.850 176.558 174.700 0.013 0.000 1.039 26 T CA 1.666 63.780 62.100 0.022 0.000 1.142 26 T CB -0.270 68.620 68.868 0.036 0.000 0.866 26 T HN 0.332 nan 8.240 nan 0.000 0.444 27 I N 1.667 122.237 120.570 0.000 0.000 2.226 27 I HA -0.183 3.987 4.170 0.000 0.000 0.245 27 I C 2.631 178.792 176.117 0.074 0.000 1.100 27 I CA 0.960 62.269 61.300 0.015 0.000 1.374 27 I CB -0.381 37.651 38.000 0.054 0.000 1.057 27 I HN 0.184 nan 8.210 nan 0.000 0.413 28 N N 0.676 119.440 118.700 0.107 0.000 2.104 28 N HA -0.288 4.452 4.740 0.000 0.000 0.190 28 N C 1.919 177.510 175.510 0.135 0.000 1.024 28 N CA 1.614 54.754 53.050 0.150 0.000 0.853 28 N CB -0.384 38.254 38.487 0.253 0.000 1.008 28 N HN 0.388 nan 8.380 nan 0.000 0.424 29 Y N 0.732 121.030 120.300 -0.003 0.000 2.181 29 Y HA -0.025 4.525 4.550 0.001 0.000 0.288 29 Y C 1.977 177.848 175.900 -0.049 0.000 1.146 29 Y CA 1.476 59.557 58.100 -0.031 0.000 1.164 29 Y CB -0.262 38.167 38.460 -0.052 0.000 0.982 29 Y HN 0.097 nan 8.280 nan 0.000 0.515 30 L N -0.940 120.215 121.223 -0.113 0.000 2.179 30 L HA -0.068 4.272 4.340 0.000 0.000 0.208 30 L C 2.158 178.963 176.870 -0.107 0.000 1.096 30 L CA 1.709 56.414 54.840 -0.224 0.000 0.779 30 L CB -0.477 41.417 42.059 -0.275 0.000 0.922 30 L HN 0.390 nan 8.230 nan 0.000 0.443 31 T N -5.890 108.667 114.554 0.005 0.000 2.958 31 T HA 0.278 4.628 4.350 0.000 0.000 0.256 31 T C 1.417 176.174 174.700 0.094 0.000 0.983 31 T CA 0.553 62.719 62.100 0.110 0.000 0.924 31 T CB 1.076 70.085 68.868 0.235 0.000 1.136 31 T HN 0.317 nan 8.240 nan 0.000 0.506 32 G N 1.393 110.241 108.800 0.080 0.000 2.179 32 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 32 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 32 G C -0.181 174.818 174.900 0.165 0.000 0.977 32 G CA 0.144 45.297 45.100 0.089 0.000 0.641 32 G HN 0.737 nan 8.290 nan 0.000 0.533 33 F N 1.499 121.470 119.950 0.035 0.000 2.385 33 F HA 0.738 5.265 4.527 0.001 0.000 0.360 33 F C -0.306 175.544 175.800 0.082 0.000 1.122 33 F CA -2.500 55.522 58.000 0.037 0.000 1.090 33 F CB 0.617 39.610 39.000 -0.012 0.000 1.150 33 F HN 0.053 nan 8.300 nan 0.000 0.472 34 F N 7.296 126.864 119.950 -0.636 0.000 2.420 34 F HA 0.561 5.089 4.527 0.000 0.000 0.342 34 F C -0.905 174.342 175.800 -0.922 0.000 1.113 34 F CA -0.846 56.797 58.000 -0.594 0.000 1.059 34 F CB 0.855 39.670 39.000 -0.308 0.000 1.128 34 F HN 0.647 nan 8.300 nan 0.000 0.475 35 C N 6.726 125.076 119.300 -1.584 0.000 2.551 35 C HA 0.432 4.892 4.460 0.000 0.000 0.332 35 C C -1.367 172.927 174.990 -1.160 0.000 1.139 35 C CA -0.681 57.672 59.018 -1.108 0.000 1.328 35 C CB 0.648 28.032 27.740 -0.592 0.000 1.903 35 C HN 0.842 nan 8.230 nan 0.000 0.459 36 D N 6.353 126.288 120.400 -0.775 0.000 2.412 36 D HA 0.402 5.042 4.640 0.000 0.000 0.224 36 D C -1.232 174.767 176.300 -0.501 0.000 1.093 36 D CA -1.803 51.853 54.000 -0.574 0.000 0.850 36 D CB 1.710 42.270 40.800 -0.400 0.000 1.046 36 D HN 0.523 nan 8.370 nan 0.000 0.507 37 P HA -0.038 nan 4.420 nan 0.000 0.240 37 P C 0.310 177.577 177.300 -0.055 0.000 1.190 37 P CA 0.342 63.344 63.100 -0.164 0.000 0.781 37 P CB 0.374 32.016 31.700 -0.098 0.000 0.931 38 H N 0.844 119.905 119.070 -0.016 0.000 1.452 38 H HA -0.205 4.351 4.556 0.000 0.000 0.090 38 H C 1.059 176.400 175.328 0.023 0.000 0.648 38 H CA 2.210 58.263 56.048 0.008 0.000 1.901 38 H CB -1.815 27.950 29.762 0.005 0.000 2.257 38 H HN 0.237 nan 8.280 nan 0.000 0.961 39 E N 3.290 123.605 120.200 0.191 0.000 2.479 39 E HA 0.221 4.571 4.350 0.000 0.000 0.193 39 E C 0.779 177.455 176.600 0.127 0.000 1.049 39 E CA 0.308 56.784 56.400 0.127 0.000 0.870 39 E CB 0.127 29.890 29.700 0.106 0.000 0.944 39 E HN 0.273 nan 8.360 nan 0.000 0.492 40 R N 0.942 121.518 120.500 0.126 0.000 2.583 40 R HA 0.273 4.613 4.340 0.000 0.000 0.268 40 R C 0.199 176.580 176.300 0.135 0.000 1.101 40 R CA -0.622 55.575 56.100 0.162 0.000 1.180 40 R CB 0.418 30.784 30.300 0.110 0.000 1.128 40 R HN 0.106 nan 8.270 nan 0.000 0.568 41 Q N 1.199 121.127 119.800 0.214 0.000 2.259 41 Q HA 0.362 4.702 4.340 0.000 0.000 0.249 41 Q C -0.815 175.201 176.000 0.027 0.000 0.914 41 Q CA -0.559 55.266 55.803 0.036 0.000 0.904 41 Q CB 1.413 30.142 28.738 -0.015 0.000 1.213 41 Q HN 0.263 nan 8.270 nan 0.000 0.428 42 L N 2.465 123.525 121.223 -0.271 0.000 2.516 42 L HA 0.598 4.938 4.340 0.000 0.000 0.267 42 L C -2.002 174.595 176.870 -0.454 0.000 0.957 42 L CA -0.266 54.475 54.840 -0.164 0.000 0.860 42 L CB 1.253 43.243 42.059 -0.114 0.000 1.265 42 L HN 0.429 nan 8.230 nan 0.000 0.403 43 F N 4.850 124.943 119.950 0.239 0.000 2.601 43 F HA 0.663 5.190 4.527 0.000 0.000 0.309 43 F C -0.950 174.831 175.800 -0.031 0.000 1.089 43 F CA -0.724 57.269 58.000 -0.013 0.000 0.940 43 F CB 2.177 40.970 39.000 -0.344 0.000 1.273 43 F HN 0.390 nan 8.300 nan 0.000 0.450 44 L N 3.258 124.543 121.223 0.103 0.000 2.319 44 L HA 0.630 4.970 4.340 0.000 0.000 0.281 44 L C -1.688 175.167 176.870 -0.025 0.000 1.005 44 L CA -0.357 54.566 54.840 0.137 0.000 0.828 44 L CB 0.384 42.566 42.059 0.205 0.000 1.227 44 L HN 0.394 nan 8.230 nan 0.000 0.415 45 F N 5.329 125.383 119.950 0.174 0.000 2.334 45 F HA 0.432 4.959 4.527 0.001 0.000 0.367 45 F C 0.117 175.838 175.800 -0.131 0.000 1.115 45 F CA -0.651 57.322 58.000 -0.045 0.000 1.116 45 F CB 1.319 40.252 39.000 -0.112 0.000 1.230 45 F HN 0.103 nan 8.300 nan 0.000 0.484 46 V N 5.149 125.086 119.914 0.038 0.000 2.288 46 V HA 0.198 4.318 4.120 0.000 0.000 0.266 46 V C -0.199 175.903 176.094 0.012 0.000 1.048 46 V CA -1.022 61.303 62.300 0.042 0.000 0.842 46 V CB -0.641 31.282 31.823 0.166 0.000 1.064 46 V HN 0.521 nan 8.190 nan 0.000 0.472 47 Y N 3.000 123.374 120.300 0.125 0.000 2.379 47 Y HA 0.100 4.650 4.550 0.001 0.000 0.337 47 Y C 1.892 177.880 175.900 0.146 0.000 1.238 47 Y CA 0.357 58.543 58.100 0.144 0.000 1.405 47 Y CB 0.508 39.040 38.460 0.120 0.000 1.310 47 Y HN 0.820 nan 8.280 nan 0.000 0.569 48 H N -0.914 118.284 119.070 0.214 0.000 2.462 48 H HA -0.087 4.469 4.556 0.000 0.000 0.292 48 H C 0.687 176.073 175.328 0.098 0.000 1.049 48 H CA 1.509 57.629 56.048 0.121 0.000 1.334 48 H CB 0.279 30.094 29.762 0.088 0.000 1.404 48 H HN 0.723 nan 8.280 nan 0.000 0.544 49 D N 0.156 120.363 120.400 -0.322 0.000 2.489 49 D HA 0.099 4.739 4.640 0.000 0.000 0.231 49 D C 0.499 176.715 176.300 -0.141 0.000 1.114 49 D CA -0.171 53.608 54.000 -0.369 0.000 0.842 49 D CB 0.181 40.603 40.800 -0.630 0.000 1.133 49 D HN 0.384 nan 8.370 nan 0.000 0.506 50 L N 0.728 121.926 121.223 -0.042 0.000 2.298 50 L HA 0.703 5.043 4.340 0.000 0.000 0.268 50 L C 0.425 177.331 176.870 0.059 0.000 1.010 50 L CA -1.584 53.230 54.840 -0.042 0.000 0.812 50 L CB 1.426 43.349 42.059 -0.226 0.000 1.331 50 L HN -0.113 nan 8.230 nan 0.000 0.450 51 A N 1.371 124.222 122.820 0.053 0.000 2.498 51 A HA 0.412 4.732 4.320 0.000 0.000 0.239 51 A C -2.267 175.378 177.584 0.102 0.000 1.068 51 A CA -0.821 51.257 52.037 0.068 0.000 0.766 51 A CB -0.748 18.310 19.000 0.097 0.000 1.003 51 A HN 0.383 nan 8.150 nan 0.000 0.497 52 P HA 0.355 nan 4.420 nan 0.000 0.272 52 P C -0.841 176.413 177.300 -0.077 0.000 1.240 52 P CA -0.193 62.767 63.100 -0.233 0.000 0.791 52 P CB 0.757 31.990 31.700 -0.779 0.000 0.978 53 V N 1.889 121.899 119.914 0.160 0.000 2.577 53 V HA 0.244 4.364 4.120 0.000 0.000 0.303 53 V C -0.154 176.230 176.094 0.483 0.000 1.042 53 V CA -0.723 61.783 62.300 0.343 0.000 0.872 53 V CB 1.723 33.801 31.823 0.425 0.000 0.998 53 V HN 0.366 nan 8.190 nan 0.000 0.423 54 L N 5.267 126.763 121.223 0.455 0.000 2.264 54 L HA 0.610 4.951 4.340 0.000 0.000 0.289 54 L C -0.946 176.181 176.870 0.429 0.000 1.044 54 L CA -0.012 55.072 54.840 0.407 0.000 0.807 54 L CB 0.936 43.140 42.059 0.242 0.000 1.192 54 L HN 0.581 nan 8.230 nan 0.000 0.425 55 F N 6.778 126.972 119.950 0.406 0.000 2.411 55 F HA 0.680 5.208 4.527 0.000 0.000 0.352 55 F C -0.532 175.462 175.800 0.323 0.000 1.123 55 F CA -0.456 57.812 58.000 0.447 0.000 1.044 55 F CB 1.262 40.671 39.000 0.682 0.000 1.135 55 F HN 0.372 nan 8.300 nan 0.000 0.461 56 V N 3.381 123.154 119.914 -0.235 0.000 3.159 56 V HA 0.728 4.848 4.120 0.000 0.000 0.308 56 V C -2.977 172.993 176.094 -0.207 0.000 1.190 56 V CA -2.953 59.277 62.300 -0.117 0.000 1.037 56 V CB 1.712 33.519 31.823 -0.027 0.000 1.060 56 V HN 0.548 nan 8.190 nan 0.000 0.437 57 P HA 0.241 nan 4.420 nan 0.000 0.266 57 P C 0.836 177.970 177.300 -0.277 0.000 1.195 57 P CA 0.743 63.599 63.100 -0.407 0.000 0.768 57 P CB 0.915 32.449 31.700 -0.276 0.000 0.838 58 A N 3.867 126.496 122.820 -0.319 0.000 1.948 58 A HA -0.223 4.097 4.320 0.000 0.000 0.220 58 A C 1.760 179.278 177.584 -0.110 0.000 1.177 58 A CA 2.255 54.192 52.037 -0.167 0.000 0.636 58 A CB -1.634 17.281 19.000 -0.142 0.000 0.815 58 A HN 0.701 nan 8.150 nan 0.000 0.449 59 L N -2.777 118.379 121.223 -0.113 0.000 2.353 59 L HA -0.004 4.336 4.340 0.000 0.000 0.220 59 L C 1.413 178.271 176.870 -0.021 0.000 1.133 59 L CA 1.974 56.779 54.840 -0.058 0.000 0.798 59 L CB -0.457 41.570 42.059 -0.053 0.000 0.922 59 L HN 0.194 nan 8.230 nan 0.000 0.445 60 E N 0.052 120.242 120.200 -0.017 0.000 2.472 60 E HA 0.098 4.448 4.350 0.000 0.000 0.196 60 E C 2.338 178.933 176.600 -0.009 0.000 1.033 60 E CA 0.512 56.947 56.400 0.058 0.000 0.886 60 E CB 0.158 29.947 29.700 0.147 0.000 0.944 60 E HN 0.458 nan 8.360 nan 0.000 0.492 61 V N 1.730 121.609 119.914 -0.060 0.000 2.295 61 V HA -0.259 3.862 4.120 0.000 0.000 0.246 61 V C 2.487 178.523 176.094 -0.096 0.000 1.049 61 V CA 2.027 64.268 62.300 -0.099 0.000 1.024 61 V CB -0.777 31.007 31.823 -0.064 0.000 0.648 61 V HN 0.245 nan 8.190 nan 0.000 0.447 62 A N -0.096 122.693 122.820 -0.051 0.000 1.883 62 A HA -0.280 4.040 4.320 0.000 0.000 0.217 62 A C 2.397 179.960 177.584 -0.036 0.000 1.186 62 A CA 2.239 54.253 52.037 -0.039 0.000 0.624 62 A CB -0.579 18.410 19.000 -0.018 0.000 0.822 62 A HN 0.492 nan 8.150 nan 0.000 0.444 63 R N -0.530 119.971 120.500 0.002 0.000 2.073 63 R HA -0.090 4.250 4.340 0.000 0.000 0.234 63 R C 2.349 178.648 176.300 -0.002 0.000 1.134 63 R CA 1.490 57.625 56.100 0.058 0.000 0.952 63 R CB -0.440 29.962 30.300 0.171 0.000 0.850 63 R HN 0.436 nan 8.270 nan 0.000 0.433 64 A N -0.075 122.626 122.820 -0.198 0.000 1.940 64 A HA -0.132 4.189 4.320 0.000 0.000 0.219 64 A C 2.128 179.484 177.584 -0.380 0.000 1.176 64 A CA 1.932 53.578 52.037 -0.651 0.000 0.631 64 A CB -0.474 17.809 19.000 -1.195 0.000 0.814 64 A HN 0.420 nan 8.150 nan 0.000 0.446 65 S N -0.478 115.071 115.700 -0.251 0.000 2.474 65 S HA -0.150 4.320 4.470 0.000 0.000 0.235 65 S C 1.931 176.446 174.600 -0.142 0.000 0.997 65 S CA 1.202 59.285 58.200 -0.195 0.000 0.949 65 S CB -0.233 62.889 63.200 -0.131 0.000 0.766 65 S HN 0.710 nan 8.310 nan 0.000 0.517 66 Q N 0.462 120.201 119.800 -0.102 0.000 2.124 66 Q HA -0.028 4.313 4.340 0.000 0.000 0.202 66 Q C 2.142 178.100 176.000 -0.069 0.000 0.977 66 Q CA 1.569 57.334 55.803 -0.062 0.000 0.850 66 Q CB -0.147 28.577 28.738 -0.024 0.000 0.901 66 Q HN 0.613 nan 8.270 nan 0.000 0.429 67 A N -0.509 122.257 122.820 -0.090 0.000 2.138 67 A HA 0.168 4.488 4.320 0.000 0.000 0.203 67 A C 0.577 178.067 177.584 -0.157 0.000 1.286 67 A CA -0.307 51.678 52.037 -0.086 0.000 0.929 67 A CB 0.703 19.683 19.000 -0.034 0.000 0.975 67 A HN 0.098 nan 8.150 nan 0.000 0.480 68 I N 2.310 122.718 120.570 -0.269 0.000 2.471 68 I HA 0.071 4.241 4.170 0.000 0.000 0.286 68 I C 1.424 177.282 176.117 -0.432 0.000 1.079 68 I CA 0.588 61.597 61.300 -0.485 0.000 1.398 68 I CB 0.924 38.468 38.000 -0.761 0.000 1.403 68 I HN 0.371 nan 8.210 nan 0.000 0.530 69 S N 6.035 121.509 115.700 -0.376 0.000 2.535 69 S HA 0.103 4.574 4.470 0.000 0.000 0.214 69 S C 0.331 174.876 174.600 -0.091 0.000 0.980 69 S CA -0.427 57.673 58.200 -0.167 0.000 0.907 69 S CB -0.201 62.973 63.200 -0.043 0.000 0.790 69 S HN 0.455 nan 8.310 nan 0.000 0.510 70 F N 0.717 120.637 119.950 -0.050 0.000 2.461 70 F HA 0.873 5.401 4.527 0.000 0.000 0.332 70 F C -3.056 172.675 175.800 -0.115 0.000 1.073 70 F CA -3.564 54.405 58.000 -0.052 0.000 1.017 70 F CB -1.006 37.984 39.000 -0.018 0.000 1.301 70 F HN -0.265 nan 8.300 nan 0.000 0.492 71 P HA 0.166 nan 4.420 nan 0.000 0.265 71 P C -0.985 176.117 177.300 -0.330 0.000 1.193 71 P CA -0.080 62.871 63.100 -0.249 0.000 0.765 71 P CB 0.909 32.311 31.700 -0.498 0.000 0.823 72 V N 5.092 124.771 119.914 -0.392 0.000 2.378 72 V HA 0.382 4.502 4.120 0.000 0.000 0.288 72 V C -0.452 175.548 176.094 -0.155 0.000 1.016 72 V CA -0.352 61.790 62.300 -0.263 0.000 0.840 72 V CB 0.594 32.266 31.823 -0.252 0.000 0.994 72 V HN 0.302 nan 8.190 nan 0.000 0.431 73 F N 2.669 122.707 119.950 0.146 0.000 2.458 73 F HA 0.801 5.328 4.527 0.000 0.000 0.336 73 F C 0.827 176.631 175.800 0.007 0.000 1.114 73 F CA -1.068 57.024 58.000 0.154 0.000 0.987 73 F CB 1.910 41.110 39.000 0.333 0.000 1.130 73 F HN 0.549 nan 8.300 nan 0.000 0.458 74 G N 1.783 110.687 108.800 0.173 0.000 2.461 74 G HA2 0.566 4.526 3.960 0.000 0.000 0.329 74 G HA3 0.566 4.526 3.960 0.000 0.000 0.329 74 G C -2.007 172.919 174.900 0.043 0.000 1.170 74 G CA -0.628 44.458 45.100 -0.023 0.000 0.935 74 G HN 0.647 nan 8.290 nan 0.000 0.492 75 Y N -0.594 119.579 120.300 -0.212 0.000 2.492 75 Y HA 0.677 5.227 4.550 0.000 0.000 0.346 75 Y C -0.337 175.527 175.900 -0.059 0.000 0.997 75 Y CA -1.608 56.445 58.100 -0.079 0.000 1.025 75 Y CB 1.433 39.887 38.460 -0.010 0.000 1.263 75 Y HN 0.647 nan 8.280 nan 0.000 0.454 76 V N -0.123 119.741 119.914 -0.082 0.000 2.997 76 V HA 0.369 4.489 4.120 0.000 0.000 0.311 76 V C 0.409 176.450 176.094 -0.088 0.000 1.066 76 V CA -0.443 61.758 62.300 -0.164 0.000 1.039 76 V CB 1.588 33.376 31.823 -0.057 0.000 1.081 76 V HN 0.951 nan 8.190 nan 0.000 0.467 77 D N 1.625 121.961 120.400 -0.106 0.000 2.149 77 D HA -0.165 4.476 4.640 0.000 0.000 0.198 77 D C 2.316 178.667 176.300 0.085 0.000 0.990 77 D CA 2.112 56.111 54.000 -0.002 0.000 0.839 77 D CB -0.167 40.622 40.800 -0.019 0.000 0.948 77 D HN 0.926 nan 8.370 nan 0.000 0.460 78 S N -0.154 115.582 115.700 0.061 0.000 2.474 78 S HA -0.115 4.355 4.470 0.000 0.000 0.235 78 S C 0.711 175.372 174.600 0.101 0.000 0.997 78 S CA 0.319 58.561 58.200 0.070 0.000 0.949 78 S CB -0.204 63.023 63.200 0.046 0.000 0.766 78 S HN 0.202 nan 8.310 nan 0.000 0.517 79 E N 2.260 122.551 120.200 0.151 0.000 2.249 79 E HA 0.241 4.591 4.350 0.000 0.000 0.280 79 E C -0.519 176.189 176.600 0.180 0.000 1.016 79 E CA -0.671 55.832 56.400 0.172 0.000 0.830 79 E CB 0.489 30.316 29.700 0.212 0.000 1.081 79 E HN 0.251 nan 8.360 nan 0.000 0.395 80 N N 4.392 123.156 118.700 0.107 0.000 2.431 80 N HA 0.008 4.748 4.740 0.000 0.000 0.265 80 N C -1.672 173.801 175.510 -0.063 0.000 1.184 80 N CA -1.392 51.694 53.050 0.060 0.000 0.943 80 N CB 0.931 39.475 38.487 0.096 0.000 1.080 80 N HN 0.296 nan 8.380 nan 0.000 0.477 81 P HA -0.062 nan 4.420 nan 0.000 0.220 81 P C 0.870 177.856 177.300 -0.523 0.000 1.152 81 P CA 1.122 63.849 63.100 -0.622 0.000 0.812 81 P CB -0.002 31.032 31.700 -1.110 0.000 0.792 82 W N 1.189 122.452 121.300 -0.061 0.000 2.409 82 W HA 0.007 4.667 4.660 0.001 0.000 0.299 82 W C 2.466 178.916 176.519 -0.116 0.000 1.203 82 W CA 0.431 57.723 57.345 -0.088 0.000 1.298 82 W CB -1.029 28.407 29.460 -0.041 0.000 1.127 82 W HN 0.011 nan 8.180 nan 0.000 0.528 83 E N 0.716 120.979 120.200 0.105 0.000 2.072 83 E HA -0.227 4.124 4.350 0.000 0.000 0.191 83 E C 1.991 178.579 176.600 -0.021 0.000 0.985 83 E CA 1.200 57.620 56.400 0.032 0.000 0.801 83 E CB -0.202 29.526 29.700 0.047 0.000 0.750 83 E HN -0.038 nan 8.360 nan 0.000 0.452 84 K N 1.304 121.695 120.400 -0.015 0.000 2.044 84 K HA -0.153 4.167 4.320 0.000 0.000 0.210 84 K C 1.816 178.370 176.600 -0.076 0.000 1.049 84 K CA 1.274 57.576 56.287 0.025 0.000 0.927 84 K CB -0.426 32.189 32.500 0.192 0.000 0.713 84 K HN 0.087 nan 8.250 nan 0.000 0.443 85 I N 0.370 120.769 120.570 -0.285 0.000 2.163 85 I HA -0.317 3.854 4.170 0.000 0.000 0.243 85 I C 2.231 178.176 176.117 -0.287 0.000 1.085 85 I CA 1.400 62.433 61.300 -0.445 0.000 1.347 85 I CB -0.292 37.382 38.000 -0.543 0.000 1.044 85 I HN 0.150 nan 8.210 nan 0.000 0.408 86 K N 1.502 121.772 120.400 -0.217 0.000 2.103 86 K HA -0.134 4.186 4.320 0.000 0.000 0.207 86 K C 1.985 178.491 176.600 -0.157 0.000 1.048 86 K CA 1.777 57.942 56.287 -0.202 0.000 0.930 86 K CB -0.359 32.053 32.500 -0.147 0.000 0.716 86 K HN 0.309 nan 8.250 nan 0.000 0.444 87 A N -0.106 122.639 122.820 -0.124 0.000 1.968 87 A HA -0.034 4.286 4.320 0.000 0.000 0.217 87 A C 2.093 179.583 177.584 -0.156 0.000 1.169 87 A CA 1.602 53.573 52.037 -0.110 0.000 0.638 87 A CB -0.473 18.483 19.000 -0.072 0.000 0.812 87 A HN 0.251 nan 8.150 nan 0.000 0.446 88 V N -3.103 116.686 119.914 -0.208 0.000 3.431 88 V HA 0.339 4.459 4.120 0.000 0.000 0.253 88 V C 0.914 176.829 176.094 -0.299 0.000 1.184 88 V CA -0.160 61.904 62.300 -0.395 0.000 1.104 88 V CB -0.784 30.652 31.823 -0.644 0.000 0.799 88 V HN 0.285 nan 8.190 nan 0.000 0.462 89 L N 2.029 123.170 121.223 -0.137 0.000 2.439 89 L HA 0.257 4.597 4.340 0.000 0.000 0.269 89 L C -0.544 176.336 176.870 0.015 0.000 1.179 89 L CA -1.015 53.831 54.840 0.011 0.000 0.828 89 L CB 0.825 42.836 42.059 -0.081 0.000 1.106 89 L HN 0.151 nan 8.230 nan 0.000 0.467 90 P HA -0.045 nan 4.420 nan 0.000 0.225 90 P C -0.241 177.022 177.300 -0.063 0.000 1.156 90 P CA 0.849 63.935 63.100 -0.023 0.000 0.787 90 P CB 0.252 31.904 31.700 -0.080 0.000 0.802 91 N N -0.932 117.754 118.700 -0.023 0.000 2.554 91 N HA 0.155 4.895 4.740 0.000 0.000 0.271 91 N C -0.620 174.995 175.510 0.175 0.000 1.081 91 N CA -0.267 52.794 53.050 0.018 0.000 0.994 91 N CB 0.758 39.206 38.487 -0.065 0.000 1.641 91 N HN -0.228 nan 8.380 nan 0.000 0.511 92 T N 0.047 114.644 114.554 0.071 0.000 3.331 92 T HA 0.501 4.852 4.350 0.000 0.000 0.282 92 T C 0.625 175.404 174.700 0.132 0.000 1.010 92 T CA 0.143 62.258 62.100 0.024 0.000 0.928 92 T CB 0.309 68.950 68.868 -0.380 0.000 1.154 92 T HN 0.452 nan 8.240 nan 0.000 0.516 93 A N 0.719 123.641 122.820 0.170 0.000 2.390 93 A HA 0.827 5.147 4.320 0.000 0.000 0.232 93 A C 1.356 179.018 177.584 0.130 0.000 1.233 93 A CA -0.076 52.032 52.037 0.118 0.000 0.907 93 A CB -0.361 18.678 19.000 0.066 0.000 0.967 93 A HN 0.848 nan 8.150 nan 0.000 0.512 94 A N -0.133 122.797 122.820 0.183 0.000 2.587 94 A HA 0.406 4.726 4.320 0.000 0.000 0.233 94 A C 1.479 179.077 177.584 0.023 0.000 1.049 94 A CA 0.869 52.958 52.037 0.087 0.000 0.754 94 A CB 0.076 19.100 19.000 0.040 0.000 0.977 94 A HN 0.807 nan 8.150 nan 0.000 0.509 95 K N 1.267 121.657 120.400 -0.017 0.000 2.128 95 K HA 0.241 4.561 4.320 0.000 0.000 0.202 95 K C 0.750 177.309 176.600 -0.069 0.000 1.050 95 K CA 1.716 57.986 56.287 -0.027 0.000 0.966 95 K CB -0.321 32.165 32.500 -0.022 0.000 0.759 95 K HN 0.792 nan 8.250 nan 0.000 0.454 96 T N 0.934 115.428 114.554 -0.100 0.000 2.809 96 T HA 0.663 5.014 4.350 0.000 0.000 0.284 96 T C -0.726 173.846 174.700 -0.213 0.000 0.992 96 T CA -0.331 61.681 62.100 -0.147 0.000 0.957 96 T CB 0.979 69.800 68.868 -0.078 0.000 0.942 96 T HN 0.280 nan 8.240 nan 0.000 0.439 97 I N 2.843 123.170 120.570 -0.405 0.000 2.474 97 I HA 0.461 4.631 4.170 0.000 0.000 0.294 97 I C -1.020 174.781 176.117 -0.526 0.000 1.005 97 I CA -1.056 59.924 61.300 -0.534 0.000 1.113 97 I CB 1.691 39.041 38.000 -1.084 0.000 1.289 97 I HN 0.574 nan 8.210 nan 0.000 0.436 98 Y N 4.054 124.156 120.300 -0.329 0.000 2.360 98 Y HA 0.783 5.334 4.550 0.000 0.000 0.337 98 Y C 0.304 176.001 175.900 -0.340 0.000 1.039 98 Y CA -0.462 57.464 58.100 -0.290 0.000 1.109 98 Y CB 1.990 40.332 38.460 -0.196 0.000 1.201 98 Y HN 0.625 nan 8.280 nan 0.000 0.458 99 A N 1.822 124.515 122.820 -0.212 0.000 2.569 99 A HA 0.604 4.924 4.320 0.000 0.000 0.290 99 A C -1.356 176.125 177.584 -0.171 0.000 1.136 99 A CA -1.067 50.892 52.037 -0.129 0.000 0.710 99 A CB 1.224 20.380 19.000 0.259 0.000 1.303 99 A HN 0.742 nan 8.150 nan 0.000 0.413 100 E N 1.280 121.485 120.200 0.008 0.000 1.936 100 E HA 0.227 4.577 4.350 0.000 0.000 0.267 100 E C -0.506 176.259 176.600 0.274 0.000 1.076 100 E CA -0.393 56.060 56.400 0.089 0.000 0.870 100 E CB 0.095 29.885 29.700 0.149 0.000 1.093 100 E HN 0.514 nan 8.360 nan 0.000 0.411 101 F N 1.154 121.103 119.950 -0.002 0.000 2.502 101 F HA -0.082 4.445 4.527 0.000 0.000 0.298 101 F C 1.544 177.320 175.800 -0.040 0.000 1.111 101 F CA 0.581 58.541 58.000 -0.068 0.000 1.445 101 F CB -0.004 38.927 39.000 -0.114 0.000 1.081 101 F HN 0.370 nan 8.300 nan 0.000 0.558 102 D N -1.994 118.524 120.400 0.196 0.000 2.347 102 D HA -0.097 4.543 4.640 0.000 0.000 0.215 102 D C 1.810 178.189 176.300 0.132 0.000 0.976 102 D CA 0.882 54.956 54.000 0.123 0.000 0.884 102 D CB 0.075 40.937 40.800 0.102 0.000 0.915 102 D HN 0.405 nan 8.370 nan 0.000 0.526 103 H N -0.850 118.271 119.070 0.084 0.000 2.408 103 H HA 0.188 4.744 4.556 0.000 0.000 0.271 103 H C 0.247 175.622 175.328 0.079 0.000 0.957 103 H CA -0.295 55.798 56.048 0.075 0.000 1.170 103 H CB 0.127 29.942 29.762 0.089 0.000 1.458 103 H HN -0.110 nan 8.280 nan 0.000 0.491 104 L N 3.967 125.283 121.223 0.154 0.000 2.584 104 L HA 0.039 4.379 4.340 0.000 0.000 0.272 104 L C 0.338 177.186 176.870 -0.037 0.000 1.195 104 L CA 0.359 55.278 54.840 0.132 0.000 0.920 104 L CB -0.104 42.106 42.059 0.252 0.000 1.173 104 L HN 0.572 nan 8.230 nan 0.000 0.489 105 N N 2.996 121.668 118.700 -0.047 0.000 2.408 105 N HA 0.105 4.846 4.740 0.000 0.000 0.260 105 N C 0.721 176.187 175.510 -0.074 0.000 1.242 105 N CA -0.783 52.218 53.050 -0.082 0.000 0.959 105 N CB 0.979 39.425 38.487 -0.070 0.000 1.201 105 N HN 0.364 nan 8.380 nan 0.000 0.511 106 V N 1.004 120.831 119.914 -0.145 0.000 2.407 106 V HA -0.229 3.891 4.120 0.000 0.000 0.248 106 V C 2.124 178.024 176.094 -0.323 0.000 1.055 106 V CA 1.417 63.565 62.300 -0.252 0.000 1.049 106 V CB -0.973 30.674 31.823 -0.293 0.000 0.662 106 V HN 0.693 nan 8.190 nan 0.000 0.455 107 N N 0.408 119.013 118.700 -0.158 0.000 2.120 107 N HA -0.154 4.586 4.740 0.000 0.000 0.188 107 N C 1.858 177.344 175.510 -0.039 0.000 1.024 107 N CA 1.427 54.429 53.050 -0.081 0.000 0.852 107 N CB -0.244 38.263 38.487 0.033 0.000 1.003 107 N HN 0.518 nan 8.380 nan 0.000 0.424 108 K N -0.310 120.157 120.400 0.110 0.000 2.057 108 K HA -0.089 4.231 4.320 0.000 0.000 0.206 108 K C 1.890 178.558 176.600 0.113 0.000 1.050 108 K CA 0.670 57.137 56.287 0.299 0.000 0.935 108 K CB -0.285 32.526 32.500 0.519 0.000 0.715 108 K HN 0.072 nan 8.250 nan 0.000 0.439 109 F N 2.040 121.918 119.950 -0.120 0.000 2.065 109 F HA -0.256 4.271 4.527 0.000 0.000 0.298 109 F C 1.971 177.603 175.800 -0.281 0.000 1.112 109 F CA 1.775 59.623 58.000 -0.253 0.000 1.212 109 F CB -0.639 38.154 39.000 -0.345 0.000 0.975 109 F HN 0.155 nan 8.300 nan 0.000 0.476 110 H N -1.145 117.654 119.070 -0.452 0.000 2.387 110 H HA -0.087 4.469 4.556 0.000 0.000 0.299 110 H C 2.467 177.420 175.328 -0.625 0.000 1.099 110 H CA 0.477 56.191 56.048 -0.557 0.000 1.315 110 H CB -0.708 28.844 29.762 -0.351 0.000 1.380 110 H HN 0.469 nan 8.280 nan 0.000 0.513 111 G N 0.970 109.345 108.800 -0.709 0.000 2.446 111 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 111 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 111 G C 1.657 176.035 174.900 -0.870 0.000 1.168 111 G CA 0.720 44.910 45.100 -1.515 0.000 0.771 111 G HN 0.233 nan 8.290 nan 0.000 0.551 112 L N -0.179 120.775 121.223 -0.448 0.000 2.131 112 L HA -0.105 4.236 4.340 0.000 0.000 0.210 112 L C 3.068 179.983 176.870 0.075 0.000 1.092 112 L CA 1.020 55.884 54.840 0.040 0.000 0.759 112 L CB -0.343 41.819 42.059 0.172 0.000 0.903 112 L HN 0.297 nan 8.230 nan 0.000 0.435 113 Q N -0.754 118.877 119.800 -0.282 0.000 2.369 113 Q HA -0.145 4.196 4.340 0.000 0.000 0.206 113 Q C 2.096 178.005 176.000 -0.151 0.000 0.963 113 Q CA 1.682 57.344 55.803 -0.235 0.000 0.894 113 Q CB -0.054 28.368 28.738 -0.526 0.000 0.965 113 Q HN 0.611 nan 8.270 nan 0.000 0.475 114 T N -2.399 112.032 114.554 -0.205 0.000 3.072 114 T HA 0.024 4.374 4.350 0.000 0.000 0.266 114 T C 1.516 176.143 174.700 -0.121 0.000 1.127 114 T CA 0.571 62.572 62.100 -0.164 0.000 1.107 114 T CB 0.023 68.776 68.868 -0.192 0.000 0.910 114 T HN 0.161 nan 8.240 nan 0.000 0.513 115 I N -1.632 118.865 120.570 -0.122 0.000 3.194 115 I HA 0.348 4.518 4.170 0.000 0.000 0.271 115 I C -0.181 175.701 176.117 -0.391 0.000 1.150 115 I CA -0.176 60.948 61.300 -0.294 0.000 1.440 115 I CB 0.459 38.191 38.000 -0.448 0.000 1.276 115 I HN 0.091 nan 8.210 nan 0.000 0.457 116 F N 1.031 121.023 119.950 0.070 0.000 2.411 116 F HA 0.211 4.739 4.527 0.000 0.000 0.352 116 F C 1.452 177.322 175.800 0.117 0.000 1.123 116 F CA -0.633 57.428 58.000 0.102 0.000 1.044 116 F CB 1.384 40.483 39.000 0.166 0.000 1.135 116 F HN -0.128 nan 8.300 nan 0.000 0.461 117 S N 0.927 116.753 115.700 0.208 0.000 2.501 117 S HA 0.169 4.639 4.470 0.000 0.000 0.220 117 S C 1.162 175.852 174.600 0.151 0.000 0.997 117 S CA 0.100 58.381 58.200 0.134 0.000 0.919 117 S CB -0.467 62.769 63.200 0.059 0.000 0.778 117 S HN 0.710 nan 8.310 nan 0.000 0.523 118 G N 0.748 109.642 108.800 0.157 0.000 2.712 118 G HA2 0.259 4.219 3.960 0.000 0.000 0.258 118 G HA3 0.259 4.219 3.960 0.000 0.000 0.258 118 G C -0.590 174.371 174.900 0.101 0.000 1.241 118 G CA -0.560 44.579 45.100 0.066 0.000 0.923 118 G HN 0.445 nan 8.290 nan 0.000 0.548 119 Q N -0.638 119.177 119.800 0.024 0.000 2.279 119 Q HA 0.329 4.669 4.340 0.000 0.000 0.256 119 Q C -1.064 174.943 176.000 0.012 0.000 0.937 119 Q CA -0.300 55.559 55.803 0.092 0.000 0.933 119 Q CB 0.596 29.352 28.738 0.031 0.000 1.189 119 Q HN 0.353 nan 8.270 nan 0.000 0.417 120 F N 3.083 123.074 119.950 0.068 0.000 2.394 120 F HA 0.376 4.904 4.527 0.000 0.000 0.340 120 F C 0.516 176.314 175.800 -0.004 0.000 1.105 120 F CA -0.516 57.540 58.000 0.093 0.000 1.124 120 F CB 1.102 40.386 39.000 0.473 0.000 1.145 120 F HN 0.467 nan 8.300 nan 0.000 0.505 121 N N 1.599 120.130 118.700 -0.282 0.000 2.312 121 N HA 0.150 4.890 4.740 0.000 0.000 0.296 121 N C -1.293 173.660 175.510 -0.929 0.000 1.193 121 N CA -0.872 51.855 53.050 -0.538 0.000 0.773 121 N CB 1.820 39.835 38.487 -0.787 0.000 1.435 121 N HN 0.609 nan 8.380 nan 0.000 0.484 122 N N 1.080 119.248 118.700 -0.887 0.000 2.520 122 N HA 0.154 4.894 4.740 0.000 0.000 0.273 122 N C 0.068 175.480 175.510 -0.163 0.000 1.155 122 N CA -0.330 52.234 53.050 -0.809 0.000 0.967 122 N CB 0.977 39.216 38.487 -0.412 0.000 1.092 122 N HN 0.331 nan 8.380 nan 0.000 0.457 123 L N 0.000 121.161 121.223 -0.103 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.849 54.840 0.016 0.000 0.813 123 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502