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 2ffx_1_J DATA FIRST_RESID 5 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGPEAG LGEYLFERLT LKH 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.598 174.600 -0.003 0.000 1.055 5 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 5 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 6 S N 2.320 118.019 115.700 -0.001 0.000 2.546 6 S HA -0.004 4.464 4.470 -0.003 0.000 0.290 6 S C 1.657 176.250 174.600 -0.012 0.000 1.290 6 S CA 0.123 58.319 58.200 -0.008 0.000 1.069 6 S CB 0.558 63.753 63.200 -0.008 0.000 0.846 6 S HN 0.675 nan 8.310 nan 0.000 0.495 7 Q N 4.643 124.433 119.800 -0.016 0.000 2.291 7 Q HA -0.103 4.235 4.340 -0.003 0.000 0.206 7 Q C 1.533 177.518 176.000 -0.025 0.000 0.976 7 Q CA 1.678 57.471 55.803 -0.018 0.000 0.875 7 Q CB -0.495 28.233 28.738 -0.017 0.000 0.927 7 Q HN 0.971 nan 8.270 nan 0.000 0.450 8 I N -2.599 117.950 120.570 -0.036 0.000 3.941 8 I HA 0.243 4.411 4.170 -0.003 0.000 0.321 8 I C 0.930 177.010 176.117 -0.061 0.000 1.284 8 I CA -0.708 60.560 61.300 -0.052 0.000 1.226 8 I CB 0.123 38.081 38.000 -0.070 0.000 1.045 8 I HN -0.082 nan 8.210 nan 0.000 0.420 9 R N 3.047 123.521 120.500 -0.043 0.000 2.502 9 R HA 0.088 4.426 4.340 -0.003 0.000 0.292 9 R C -0.437 175.856 176.300 -0.012 0.000 0.998 9 R CA 0.570 56.654 56.100 -0.025 0.000 1.056 9 R CB 0.303 30.615 30.300 0.020 0.000 0.939 9 R HN 0.541 nan 8.270 nan 0.000 0.411 10 Q N 3.760 123.554 119.800 -0.009 0.000 2.313 10 Q HA 0.068 4.407 4.340 -0.003 0.000 0.255 10 Q C -1.105 174.911 176.000 0.028 0.000 0.944 10 Q CA -0.529 55.274 55.803 0.000 0.000 0.881 10 Q CB 1.135 29.858 28.738 -0.025 0.000 1.375 10 Q HN 0.816 nan 8.270 nan 0.000 0.422 11 N N 2.204 120.931 118.700 0.045 0.000 2.725 11 N HA -0.261 4.478 4.740 -0.003 0.000 0.249 11 N C -2.142 173.446 175.510 0.129 0.000 1.103 11 N CA 0.985 54.071 53.050 0.060 0.000 0.707 11 N CB -0.900 37.613 38.487 0.043 0.000 1.043 11 N HN 0.572 nan 8.380 nan 0.000 0.553 12 Y N 0.588 120.864 120.300 -0.041 0.000 2.464 12 Y HA 0.519 5.068 4.550 -0.003 0.000 0.326 12 Y C 0.184 176.060 175.900 -0.040 0.000 0.969 12 Y CA -1.046 57.026 58.100 -0.045 0.000 1.270 12 Y CB 0.685 39.107 38.460 -0.062 0.000 1.103 12 Y HN 0.165 nan 8.280 nan 0.000 0.491 13 S N 2.666 118.211 115.700 -0.257 0.000 2.560 13 S HA 0.013 4.482 4.470 -0.003 0.000 0.284 13 S C 1.410 175.790 174.600 -0.366 0.000 1.327 13 S CA 0.353 58.405 58.200 -0.248 0.000 1.055 13 S CB 0.566 63.654 63.200 -0.188 0.000 0.868 13 S HN 0.864 nan 8.310 nan 0.000 0.506 14 T N 1.410 115.837 114.554 -0.212 0.000 2.962 14 T HA -0.059 4.290 4.350 -0.003 0.000 0.270 14 T C 0.953 175.540 174.700 -0.189 0.000 1.088 14 T CA 1.145 63.134 62.100 -0.184 0.000 1.127 14 T CB -0.320 68.488 68.868 -0.101 0.000 0.883 14 T HN 0.623 nan 8.240 nan 0.000 0.493 15 D N 1.176 121.470 120.400 -0.177 0.000 2.123 15 D HA 0.012 4.650 4.640 -0.003 0.000 0.200 15 D C 2.302 178.498 176.300 -0.173 0.000 0.976 15 D CA 0.614 54.530 54.000 -0.140 0.000 0.831 15 D CB -0.344 40.393 40.800 -0.105 0.000 0.974 15 D HN 0.311 nan 8.370 nan 0.000 0.469 16 V N 1.155 120.909 119.914 -0.266 0.000 2.358 16 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 16 V C 2.464 178.370 176.094 -0.313 0.000 1.047 16 V CA 1.542 63.670 62.300 -0.285 0.000 1.035 16 V CB -0.378 31.220 31.823 -0.375 0.000 0.658 16 V HN 0.205 nan 8.190 nan 0.000 0.452 17 E N 0.445 120.357 120.200 -0.481 0.000 2.058 17 E HA -0.266 4.083 4.350 -0.003 0.000 0.194 17 E C 2.221 178.748 176.600 -0.122 0.000 0.997 17 E CA 1.620 57.861 56.400 -0.266 0.000 0.801 17 E CB -0.226 29.341 29.700 -0.220 0.000 0.746 17 E HN 0.561 nan 8.360 nan 0.000 0.450 18 A N 1.052 123.796 122.820 -0.127 0.000 1.898 18 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 18 A C 2.383 179.929 177.584 -0.063 0.000 1.181 18 A CA 1.749 53.736 52.037 -0.083 0.000 0.620 18 A CB -0.720 18.236 19.000 -0.074 0.000 0.819 18 A HN 0.422 nan 8.150 nan 0.000 0.442 19 A N -0.634 122.146 122.820 -0.067 0.000 1.969 19 A HA 0.042 4.360 4.320 -0.003 0.000 0.218 19 A C 2.186 179.758 177.584 -0.020 0.000 1.169 19 A CA 1.660 53.676 52.037 -0.036 0.000 0.635 19 A CB -0.761 18.216 19.000 -0.037 0.000 0.810 19 A HN 0.359 nan 8.150 nan 0.000 0.445 20 V N 0.915 120.812 119.914 -0.029 0.000 2.358 20 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 20 V C 2.238 178.322 176.094 -0.016 0.000 1.047 20 V CA 2.012 64.306 62.300 -0.009 0.000 1.035 20 V CB -0.858 30.976 31.823 0.018 0.000 0.658 20 V HN 0.551 nan 8.190 nan 0.000 0.452 21 N N 0.144 118.817 118.700 -0.045 0.000 2.188 21 N HA -0.110 4.628 4.740 -0.003 0.000 0.184 21 N C 2.092 177.585 175.510 -0.029 0.000 1.018 21 N CA 1.647 54.650 53.050 -0.079 0.000 0.858 21 N CB -0.257 38.157 38.487 -0.121 0.000 0.989 21 N HN 0.387 nan 8.380 nan 0.000 0.426 22 S N 1.080 116.776 115.700 -0.007 0.000 2.368 22 S HA -0.050 4.418 4.470 -0.003 0.000 0.224 22 S C 1.903 176.544 174.600 0.068 0.000 1.029 22 S CA 0.370 58.584 58.200 0.024 0.000 0.988 22 S CB -0.211 62.999 63.200 0.017 0.000 0.838 22 S HN 0.185 nan 8.310 nan 0.000 0.462 23 L N 1.859 123.127 121.223 0.076 0.000 2.083 23 L HA 0.000 4.338 4.340 -0.003 0.000 0.209 23 L C 2.138 179.145 176.870 0.229 0.000 1.083 23 L CA 1.379 56.309 54.840 0.150 0.000 0.752 23 L CB -0.632 41.480 42.059 0.089 0.000 0.899 23 L HN 0.104 nan 8.230 nan 0.000 0.433 24 V N 0.253 120.252 119.914 0.142 0.000 2.343 24 V HA -0.316 3.803 4.120 -0.003 0.000 0.247 24 V C 2.516 178.723 176.094 0.189 0.000 1.051 24 V CA 2.062 64.472 62.300 0.182 0.000 1.036 24 V CB -0.907 30.978 31.823 0.104 0.000 0.654 24 V HN 0.650 nan 8.190 nan 0.000 0.451 25 N N 0.011 118.791 118.700 0.132 0.000 2.188 25 N HA -0.159 4.579 4.740 -0.003 0.000 0.184 25 N C 1.879 177.471 175.510 0.136 0.000 1.018 25 N CA 1.334 54.451 53.050 0.112 0.000 0.858 25 N CB -0.028 38.509 38.487 0.083 0.000 0.989 25 N HN 0.391 nan 8.380 nan 0.000 0.426 26 L N 0.480 121.804 121.223 0.170 0.000 2.093 26 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 26 L C 1.743 178.709 176.870 0.161 0.000 1.085 26 L CA 1.473 56.401 54.840 0.147 0.000 0.755 26 L CB -0.835 41.312 42.059 0.145 0.000 0.904 26 L HN 0.140 nan 8.230 nan 0.000 0.435 27 Y N -1.089 119.317 120.300 0.177 0.000 2.314 27 Y HA -0.131 4.417 4.550 -0.003 0.000 0.293 27 Y C 2.324 178.412 175.900 0.314 0.000 1.129 27 Y CA 1.271 59.540 58.100 0.282 0.000 1.201 27 Y CB -0.249 38.447 38.460 0.394 0.000 0.999 27 Y HN 0.107 nan 8.280 nan 0.000 0.541 28 L N -0.416 120.974 121.223 0.277 0.000 2.083 28 L HA -0.264 4.074 4.340 -0.003 0.000 0.209 28 L C 2.559 179.525 176.870 0.159 0.000 1.083 28 L CA 1.651 56.529 54.840 0.064 0.000 0.752 28 L CB -0.440 41.523 42.059 -0.161 0.000 0.899 28 L HN 0.250 nan 8.230 nan 0.000 0.433 29 Q N -0.273 119.621 119.800 0.155 0.000 2.119 29 Q HA -0.190 4.148 4.340 -0.003 0.000 0.201 29 Q C 2.234 178.321 176.000 0.145 0.000 0.972 29 Q CA 1.456 57.365 55.803 0.177 0.000 0.847 29 Q CB 0.005 28.815 28.738 0.120 0.000 0.903 29 Q HN 0.516 nan 8.270 nan 0.000 0.433 30 A N 0.015 122.888 122.820 0.088 0.000 1.898 30 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 30 A C 2.174 179.815 177.584 0.096 0.000 1.181 30 A CA 1.624 53.653 52.037 -0.013 0.000 0.620 30 A CB -0.909 18.046 19.000 -0.075 0.000 0.819 30 A HN 0.434 nan 8.150 nan 0.000 0.442 31 S N -1.937 113.929 115.700 0.277 0.000 2.382 31 S HA -0.184 4.284 4.470 -0.003 0.000 0.228 31 S C 1.935 176.747 174.600 0.354 0.000 1.027 31 S CA 1.565 59.986 58.200 0.368 0.000 0.991 31 S CB -0.521 62.945 63.200 0.444 0.000 0.823 31 S HN 0.597 nan 8.310 nan 0.000 0.469 32 Y N 2.420 122.805 120.300 0.140 0.000 2.200 32 Y HA -0.032 4.516 4.550 -0.003 0.000 0.290 32 Y C 2.632 178.576 175.900 0.075 0.000 1.137 32 Y CA 1.747 59.914 58.100 0.112 0.000 1.163 32 Y CB -1.187 37.324 38.460 0.084 0.000 0.988 32 Y HN 0.262 nan 8.280 nan 0.000 0.518 33 T N -0.221 114.357 114.554 0.038 0.000 2.788 33 T HA -0.196 4.152 4.350 -0.003 0.000 0.268 33 T C 1.574 176.090 174.700 -0.307 0.000 1.044 33 T CA 1.721 63.703 62.100 -0.197 0.000 1.139 33 T CB -0.494 68.170 68.868 -0.340 0.000 0.867 33 T HN 0.297 nan 8.240 nan 0.000 0.454 34 Y N 0.708 120.972 120.300 -0.061 0.000 2.314 34 Y HA 0.120 4.669 4.550 -0.002 0.000 0.293 34 Y C 2.037 177.969 175.900 0.053 0.000 1.129 34 Y CA -0.255 57.804 58.100 -0.069 0.000 1.201 34 Y CB -0.683 37.795 38.460 0.029 0.000 0.999 34 Y HN 0.121 nan 8.280 nan 0.000 0.541 35 L N -0.972 120.433 121.223 0.304 0.000 2.046 35 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 35 L C 2.557 179.658 176.870 0.385 0.000 1.077 35 L CA 2.080 57.148 54.840 0.380 0.000 0.747 35 L CB -1.050 41.267 42.059 0.429 0.000 0.896 35 L HN 0.136 nan 8.230 nan 0.000 0.432 36 S N -0.983 114.860 115.700 0.238 0.000 2.368 36 S HA -0.147 4.321 4.470 -0.003 0.000 0.225 36 S C 2.042 176.774 174.600 0.221 0.000 1.030 36 S CA 1.553 59.911 58.200 0.263 0.000 0.999 36 S CB -0.413 62.938 63.200 0.251 0.000 0.844 36 S HN 0.481 nan 8.310 nan 0.000 0.459 37 L N 0.856 121.975 121.223 -0.174 0.000 2.046 37 L HA 0.007 4.346 4.340 -0.003 0.000 0.208 37 L C 2.792 179.830 176.870 0.280 0.000 1.077 37 L CA 1.231 55.854 54.840 -0.363 0.000 0.747 37 L CB -0.977 40.475 42.059 -1.010 0.000 0.896 37 L HN 0.479 nan 8.230 nan 0.000 0.432 38 G N -0.446 108.530 108.800 0.293 0.000 2.459 38 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.217 38 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.217 38 G C 1.370 176.351 174.900 0.134 0.000 1.183 38 G CA 0.718 45.979 45.100 0.268 0.000 0.776 38 G HN 0.251 nan 8.290 nan 0.000 0.552 39 F N -0.848 119.273 119.950 0.286 0.000 2.407 39 F HA 0.113 4.638 4.527 -0.003 0.000 0.299 39 F C 2.237 178.179 175.800 0.236 0.000 1.097 39 F CA 0.560 58.703 58.000 0.237 0.000 1.422 39 F CB -0.235 38.881 39.000 0.194 0.000 1.067 39 F HN 0.212 nan 8.300 nan 0.000 0.539 40 Y N -0.215 120.256 120.300 0.286 0.000 2.181 40 Y HA -0.249 4.299 4.550 -0.003 0.000 0.288 40 Y C 1.690 177.577 175.900 -0.020 0.000 1.146 40 Y CA 1.473 59.651 58.100 0.131 0.000 1.164 40 Y CB -0.877 37.677 38.460 0.157 0.000 0.982 40 Y HN 0.003 nan 8.280 nan 0.000 0.515 41 F N 0.152 120.168 119.950 0.109 0.000 2.802 41 F HA 0.010 4.535 4.527 -0.003 0.000 0.300 41 F C 1.705 177.478 175.800 -0.045 0.000 1.168 41 F CA 1.259 59.250 58.000 -0.015 0.000 1.433 41 F CB -0.256 38.836 39.000 0.154 0.000 1.115 41 F HN 0.167 nan 8.300 nan 0.000 0.582 42 D N -0.390 120.065 120.400 0.092 0.000 2.360 42 D HA 0.025 4.663 4.640 -0.003 0.000 0.210 42 D C 0.786 177.115 176.300 0.048 0.000 1.047 42 D CA 0.078 54.117 54.000 0.065 0.000 0.854 42 D CB 0.241 41.078 40.800 0.063 0.000 0.936 42 D HN 0.005 nan 8.370 nan 0.000 0.514 43 R N 1.020 121.507 120.500 -0.022 0.000 2.679 43 R HA 0.027 4.365 4.340 -0.003 0.000 0.268 43 R C 1.357 177.630 176.300 -0.046 0.000 1.044 43 R CA 0.635 56.710 56.100 -0.042 0.000 1.105 43 R CB 0.484 30.695 30.300 -0.150 0.000 0.989 43 R HN 0.327 nan 8.270 nan 0.000 0.447 44 D N 1.752 122.143 120.400 -0.015 0.000 2.264 44 D HA -0.168 4.471 4.640 -0.003 0.000 0.208 44 D C 0.251 176.535 176.300 -0.028 0.000 0.966 44 D CA 1.050 55.044 54.000 -0.010 0.000 0.864 44 D CB 0.040 40.843 40.800 0.005 0.000 0.933 44 D HN 0.595 nan 8.370 nan 0.000 0.499 45 D N 0.226 120.595 120.400 -0.053 0.000 2.342 45 D HA 0.035 4.673 4.640 -0.003 0.000 0.221 45 D C 1.446 177.688 176.300 -0.096 0.000 1.101 45 D CA -0.247 53.719 54.000 -0.056 0.000 0.837 45 D CB 0.698 41.473 40.800 -0.042 0.000 0.938 45 D HN 0.244 nan 8.370 nan 0.000 0.508 46 V N -0.014 119.817 119.914 -0.138 0.000 3.161 46 V HA 0.373 4.491 4.120 -0.003 0.000 0.221 46 V C 0.911 176.983 176.094 -0.036 0.000 1.296 46 V CA 0.192 62.384 62.300 -0.181 0.000 1.306 46 V CB -0.501 31.006 31.823 -0.527 0.000 1.171 46 V HN 0.302 nan 8.190 nan 0.000 0.513 47 A N 1.280 124.083 122.820 -0.028 0.000 2.203 47 A HA -0.206 4.112 4.320 -0.003 0.000 0.279 47 A C -0.157 177.461 177.584 0.057 0.000 1.396 47 A CA 0.936 52.986 52.037 0.021 0.000 0.747 47 A CB -1.816 17.192 19.000 0.014 0.000 1.151 47 A HN 0.505 nan 8.150 nan 0.000 0.345 48 L N 0.568 121.853 121.223 0.104 0.000 2.433 48 L HA 0.268 4.606 4.340 -0.003 0.000 0.256 48 L C 1.315 178.160 176.870 -0.042 0.000 1.063 48 L CA -0.098 54.777 54.840 0.058 0.000 0.922 48 L CB 1.096 43.261 42.059 0.177 0.000 1.238 48 L HN 0.761 nan 8.230 nan 0.000 0.466 49 E N 2.120 122.229 120.200 -0.151 0.000 2.070 49 E HA -0.206 4.143 4.350 -0.003 0.000 0.197 49 E C 1.906 178.230 176.600 -0.460 0.000 1.004 49 E CA 1.800 58.010 56.400 -0.318 0.000 0.805 49 E CB 0.221 29.723 29.700 -0.330 0.000 0.744 49 E HN 0.833 nan 8.360 nan 0.000 0.451 50 G N 0.168 108.764 108.800 -0.341 0.000 2.442 50 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.219 50 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.219 50 G C 1.618 176.383 174.900 -0.225 0.000 1.141 50 G CA 1.013 45.964 45.100 -0.248 0.000 0.763 50 G HN 0.243 nan 8.290 nan 0.000 0.554 51 V N 0.649 120.398 119.914 -0.275 0.000 2.379 51 V HA -0.142 3.977 4.120 -0.003 0.000 0.245 51 V C 2.974 178.950 176.094 -0.197 0.000 1.044 51 V CA 2.049 64.112 62.300 -0.395 0.000 1.036 51 V CB -0.301 31.121 31.823 -0.668 0.000 0.664 51 V HN 0.483 nan 8.190 nan 0.000 0.453 52 S N -0.698 114.989 115.700 -0.023 0.000 2.356 52 S HA -0.263 4.205 4.470 -0.003 0.000 0.223 52 S C 1.945 176.630 174.600 0.141 0.000 1.032 52 S CA 1.972 60.257 58.200 0.142 0.000 1.005 52 S CB -0.464 62.780 63.200 0.075 0.000 0.867 52 S HN 0.772 nan 8.310 nan 0.000 0.449 53 H N -1.372 117.687 119.070 -0.019 0.000 2.353 53 H HA -0.076 4.478 4.556 -0.003 0.000 0.300 53 H C 1.984 177.278 175.328 -0.058 0.000 1.090 53 H CA 1.458 57.483 56.048 -0.038 0.000 1.327 53 H CB -0.251 29.494 29.762 -0.028 0.000 1.383 53 H HN 0.517 nan 8.280 nan 0.000 0.508 54 F N 1.007 120.875 119.950 -0.137 0.000 2.069 54 F HA -0.255 4.270 4.527 -0.003 0.000 0.298 54 F C 1.804 177.408 175.800 -0.326 0.000 1.113 54 F CA 1.547 59.357 58.000 -0.317 0.000 1.214 54 F CB -0.624 38.033 39.000 -0.571 0.000 0.978 54 F HN 0.008 nan 8.300 nan 0.000 0.474 55 F N 0.075 119.997 119.950 -0.047 0.000 2.206 55 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 55 F C 2.499 178.212 175.800 -0.145 0.000 1.090 55 F CA 0.810 58.722 58.000 -0.147 0.000 1.323 55 F CB -0.418 38.649 39.000 0.111 0.000 1.028 55 F HN -0.210 nan 8.300 nan 0.000 0.492 56 R N 0.254 120.813 120.500 0.098 0.000 2.120 56 R HA -0.129 4.209 4.340 -0.003 0.000 0.234 56 R C 1.940 178.213 176.300 -0.044 0.000 1.123 56 R CA 1.086 57.213 56.100 0.046 0.000 0.975 56 R CB -0.329 29.975 30.300 0.006 0.000 0.866 56 R HN 0.234 nan 8.270 nan 0.000 0.446 57 E N 0.895 121.014 120.200 -0.136 0.000 2.106 57 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 57 E C 2.089 178.536 176.600 -0.254 0.000 0.984 57 E CA 0.866 57.154 56.400 -0.186 0.000 0.806 57 E CB -0.071 29.499 29.700 -0.217 0.000 0.750 57 E HN 0.352 nan 8.360 nan 0.000 0.458 58 L N 0.297 121.268 121.223 -0.421 0.000 2.141 58 L HA -0.089 4.249 4.340 -0.003 0.000 0.209 58 L C 2.449 179.143 176.870 -0.292 0.000 1.094 58 L CA 0.840 55.336 54.840 -0.572 0.000 0.763 58 L CB -0.431 40.883 42.059 -1.241 0.000 0.908 58 L HN 0.044 nan 8.230 nan 0.000 0.437 59 A N 0.040 122.811 122.820 -0.081 0.000 1.902 59 A HA -0.264 4.054 4.320 -0.003 0.000 0.217 59 A C 2.274 179.912 177.584 0.090 0.000 1.181 59 A CA 1.900 54.032 52.037 0.158 0.000 0.623 59 A CB -0.457 18.676 19.000 0.222 0.000 0.818 59 A HN 0.496 nan 8.150 nan 0.000 0.443 60 E N -0.465 119.738 120.200 0.006 0.000 2.106 60 E HA -0.204 4.145 4.350 -0.003 0.000 0.192 60 E C 1.701 178.268 176.600 -0.054 0.000 0.984 60 E CA 1.123 57.509 56.400 -0.023 0.000 0.806 60 E CB -0.083 29.589 29.700 -0.047 0.000 0.750 60 E HN 0.512 nan 8.360 nan 0.000 0.458 61 E N 0.773 120.931 120.200 -0.069 0.000 2.077 61 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 61 E C 1.969 178.584 176.600 0.026 0.000 0.989 61 E CA 0.846 57.209 56.400 -0.062 0.000 0.800 61 E CB -0.035 29.603 29.700 -0.103 0.000 0.746 61 E HN 0.160 nan 8.360 nan 0.000 0.452 62 K N 0.567 121.034 120.400 0.111 0.000 2.155 62 K HA -0.079 4.239 4.320 -0.003 0.000 0.203 62 K C 2.109 178.808 176.600 0.164 0.000 1.052 62 K CA 0.601 57.072 56.287 0.307 0.000 0.948 62 K CB -0.299 32.411 32.500 0.350 0.000 0.728 62 K HN 0.083 nan 8.250 nan 0.000 0.448 63 R N 1.704 122.146 120.500 -0.096 0.000 2.081 63 R HA -0.109 4.229 4.340 -0.003 0.000 0.235 63 R C 1.746 177.625 176.300 -0.702 0.000 1.131 63 R CA 1.534 57.219 56.100 -0.691 0.000 0.960 63 R CB 0.025 30.142 30.300 -0.304 0.000 0.856 63 R HN 0.225 nan 8.270 nan 0.000 0.436 64 E N -0.759 119.265 120.200 -0.294 0.000 2.153 64 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 64 E C 1.840 178.335 176.600 -0.176 0.000 0.988 64 E CA 0.979 57.250 56.400 -0.216 0.000 0.811 64 E CB -0.122 29.483 29.700 -0.158 0.000 0.746 64 E HN 0.604 nan 8.360 nan 0.000 0.466 65 G N 1.291 110.039 108.800 -0.088 0.000 2.453 65 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.215 65 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.215 65 G C 1.505 176.434 174.900 0.050 0.000 1.201 65 G CA 1.170 46.282 45.100 0.020 0.000 0.784 65 G HN 0.430 nan 8.290 nan 0.000 0.545 66 Y N 0.456 120.819 120.300 0.105 0.000 2.352 66 Y HA 0.224 4.773 4.550 -0.002 0.000 0.292 66 Y C 2.270 178.251 175.900 0.135 0.000 1.136 66 Y CA 1.053 59.221 58.100 0.113 0.000 1.227 66 Y CB -0.549 38.041 38.460 0.218 0.000 0.991 66 Y HN 0.320 nan 8.280 nan 0.000 0.545 67 E N 0.641 120.892 120.200 0.085 0.000 2.106 67 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 67 E C 2.236 178.912 176.600 0.126 0.000 0.984 67 E CA 0.826 57.302 56.400 0.126 0.000 0.806 67 E CB -0.141 29.539 29.700 -0.032 0.000 0.750 67 E HN 0.484 nan 8.360 nan 0.000 0.458 68 R N 0.703 121.270 120.500 0.112 0.000 2.092 68 R HA -0.079 4.260 4.340 -0.003 0.000 0.231 68 R C 2.272 178.787 176.300 0.358 0.000 1.119 68 R CA 0.737 56.948 56.100 0.185 0.000 0.970 68 R CB -0.053 30.305 30.300 0.097 0.000 0.864 68 R HN 0.146 nan 8.270 nan 0.000 0.440 69 L N 0.360 121.801 121.223 0.364 0.000 2.056 69 L HA -0.195 4.143 4.340 -0.003 0.000 0.207 69 L C 2.177 179.110 176.870 0.106 0.000 1.078 69 L CA 0.592 55.583 54.840 0.252 0.000 0.749 69 L CB -0.329 41.811 42.059 0.135 0.000 0.901 69 L HN 0.221 nan 8.230 nan 0.000 0.433 70 L N 0.149 121.463 121.223 0.151 0.000 2.056 70 L HA -0.216 4.122 4.340 -0.003 0.000 0.207 70 L C 2.530 179.438 176.870 0.063 0.000 1.078 70 L CA 1.690 56.601 54.840 0.119 0.000 0.749 70 L CB -0.955 41.237 42.059 0.221 0.000 0.901 70 L HN 0.240 nan 8.230 nan 0.000 0.433 71 K N -1.040 119.405 120.400 0.075 0.000 2.057 71 K HA -0.205 4.114 4.320 -0.003 0.000 0.207 71 K C 2.129 178.712 176.600 -0.028 0.000 1.049 71 K CA 1.284 57.593 56.287 0.036 0.000 0.931 71 K CB -0.126 32.408 32.500 0.057 0.000 0.714 71 K HN 0.162 nan 8.250 nan 0.000 0.440 72 M N 1.231 120.787 119.600 -0.074 0.000 2.175 72 M HA -0.187 4.291 4.480 -0.003 0.000 0.264 72 M C 2.076 178.216 176.300 -0.267 0.000 1.063 72 M CA 1.757 56.904 55.300 -0.254 0.000 1.119 72 M CB -0.410 31.759 32.600 -0.719 0.000 1.377 72 M HN 0.200 nan 8.290 nan 0.000 0.415 73 Q N 1.104 120.800 119.800 -0.173 0.000 2.061 73 Q HA -0.188 4.150 4.340 -0.003 0.000 0.204 73 Q C 1.586 177.492 176.000 -0.157 0.000 0.984 73 Q CA 2.390 58.115 55.803 -0.130 0.000 0.846 73 Q CB -0.353 28.358 28.738 -0.045 0.000 0.902 73 Q HN 0.522 nan 8.270 nan 0.000 0.421 74 N N -0.273 118.364 118.700 -0.106 0.000 2.188 74 N HA -0.116 4.622 4.740 -0.003 0.000 0.184 74 N C 1.599 177.029 175.510 -0.133 0.000 1.018 74 N CA 1.229 54.225 53.050 -0.090 0.000 0.858 74 N CB -0.122 38.341 38.487 -0.040 0.000 0.989 74 N HN 0.445 nan 8.380 nan 0.000 0.426 75 Q N -0.011 119.694 119.800 -0.158 0.000 2.170 75 Q HA 0.010 4.349 4.340 -0.003 0.000 0.203 75 Q C 1.275 177.109 176.000 -0.277 0.000 0.976 75 Q CA 0.886 56.583 55.803 -0.177 0.000 0.858 75 Q CB 0.112 28.759 28.738 -0.151 0.000 0.907 75 Q HN 0.173 nan 8.270 nan 0.000 0.433 76 R N -0.881 119.366 120.500 -0.422 0.000 2.297 76 R HA 0.073 4.411 4.340 -0.003 0.000 0.197 76 R C 1.155 177.192 176.300 -0.438 0.000 0.943 76 R CA 0.821 56.547 56.100 -0.623 0.000 1.038 76 R CB 0.380 29.882 30.300 -1.331 0.000 0.957 76 R HN 0.456 nan 8.270 nan 0.000 0.484 77 G N -0.146 108.498 108.800 -0.259 0.000 2.157 77 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.239 77 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.239 77 G C 0.544 175.423 174.900 -0.035 0.000 0.982 77 G CA 0.020 45.050 45.100 -0.117 0.000 0.650 77 G HN 0.603 nan 8.290 nan 0.000 0.527 78 G N -0.721 108.059 108.800 -0.032 0.000 2.616 78 G HA2 0.551 4.509 3.960 -0.003 0.000 0.268 78 G HA3 0.551 4.509 3.960 -0.003 0.000 0.268 78 G C -0.126 174.790 174.900 0.027 0.000 1.213 78 G CA -0.513 44.664 45.100 0.129 0.000 0.926 78 G HN 0.318 nan 8.290 nan 0.000 0.523 79 R N -0.148 120.361 120.500 0.015 0.000 2.439 79 R HA 0.500 4.839 4.340 -0.003 0.000 0.310 79 R C 0.035 176.283 176.300 -0.087 0.000 0.955 79 R CA -0.753 55.329 56.100 -0.030 0.000 0.853 79 R CB 1.363 31.649 30.300 -0.023 0.000 1.171 79 R HN 0.654 nan 8.270 nan 0.000 0.449 80 A N 3.572 126.310 122.820 -0.136 0.000 2.520 80 A HA 0.318 4.637 4.320 -0.003 0.000 0.245 80 A C -0.436 176.906 177.584 -0.404 0.000 1.072 80 A CA 0.044 51.883 52.037 -0.331 0.000 0.761 80 A CB 0.146 18.915 19.000 -0.384 0.000 1.004 80 A HN 0.435 nan 8.150 nan 0.000 0.499 81 L N 3.322 124.241 121.223 -0.508 0.000 2.404 81 L HA 0.581 4.919 4.340 -0.003 0.000 0.272 81 L C -1.189 175.431 176.870 -0.418 0.000 0.980 81 L CA -0.066 54.575 54.840 -0.333 0.000 0.836 81 L CB 1.065 43.029 42.059 -0.158 0.000 1.238 81 L HN 0.609 nan 8.230 nan 0.000 0.408 82 F N 2.720 122.664 119.950 -0.010 0.000 2.397 82 F HA 0.678 5.204 4.527 -0.003 0.000 0.331 82 F C 0.594 176.383 175.800 -0.018 0.000 1.090 82 F CA -0.434 57.553 58.000 -0.022 0.000 1.065 82 F CB 1.267 40.247 39.000 -0.034 0.000 1.184 82 F HN 0.359 nan 8.300 nan 0.000 0.499 83 Q N 0.615 120.520 119.800 0.175 0.000 2.496 83 Q HA 0.303 4.641 4.340 -0.003 0.000 0.286 83 Q C -1.166 174.880 176.000 0.076 0.000 1.103 83 Q CA -1.032 54.827 55.803 0.094 0.000 0.813 83 Q CB 1.534 30.307 28.738 0.059 0.000 1.444 83 Q HN 0.494 nan 8.270 nan 0.000 0.443 84 D N 0.830 121.260 120.400 0.050 0.000 2.449 84 D HA 0.101 4.740 4.640 -0.003 0.000 0.236 84 D C -0.095 176.230 176.300 0.042 0.000 1.149 84 D CA 0.596 54.617 54.000 0.035 0.000 0.878 84 D CB 0.498 41.319 40.800 0.034 0.000 1.198 84 D HN 0.269 nan 8.370 nan 0.000 0.446 85 I N 1.788 122.376 120.570 0.030 0.000 2.312 85 I HA 0.102 4.271 4.170 -0.003 0.000 0.290 85 I C 0.841 177.038 176.117 0.133 0.000 1.008 85 I CA -0.734 60.600 61.300 0.056 0.000 1.226 85 I CB 0.903 38.887 38.000 -0.026 0.000 1.371 85 I HN 0.045 nan 8.210 nan 0.000 0.468 86 K N 7.628 128.109 120.400 0.135 0.000 2.448 86 K HA 0.082 4.401 4.320 -0.003 0.000 0.278 86 K C 0.199 176.920 176.600 0.201 0.000 1.009 86 K CA -0.363 56.003 56.287 0.132 0.000 0.995 86 K CB 0.706 33.255 32.500 0.082 0.000 0.917 86 K HN 0.583 nan 8.250 nan 0.000 0.481 87 K N 3.951 124.438 120.400 0.145 0.000 2.230 87 K HA 0.186 4.504 4.320 -0.003 0.000 0.253 87 K C -2.428 174.111 176.600 -0.101 0.000 1.008 87 K CA -1.334 54.958 56.287 0.007 0.000 0.910 87 K CB -0.061 32.429 32.500 -0.017 0.000 0.994 87 K HN 0.265 nan 8.250 nan 0.000 0.495 88 P HA -0.062 nan 4.420 nan 0.000 0.268 88 P C -0.074 177.186 177.300 -0.067 0.000 1.208 88 P CA 0.050 63.107 63.100 -0.072 0.000 0.777 88 P CB 0.702 32.418 31.700 0.027 0.000 0.875 89 A N 2.074 124.886 122.820 -0.013 0.000 2.070 89 A HA -0.112 4.207 4.320 -0.003 0.000 0.220 89 A C 0.558 177.944 177.584 -0.329 0.000 1.159 89 A CA 1.421 53.388 52.037 -0.117 0.000 0.656 89 A CB -0.476 18.499 19.000 -0.041 0.000 0.800 89 A HN 0.663 nan 8.150 nan 0.000 0.453 90 E N -1.555 118.242 120.200 -0.672 0.000 2.343 90 E HA 0.336 4.685 4.350 -0.003 0.000 0.270 90 E C -0.971 175.071 176.600 -0.930 0.000 0.895 90 E CA -0.746 55.077 56.400 -0.962 0.000 0.767 90 E CB 1.368 30.170 29.700 -1.497 0.000 1.248 90 E HN 0.049 nan 8.360 nan 0.000 0.440 91 D N 0.716 120.717 120.400 -0.664 0.000 2.338 91 D HA 0.039 4.677 4.640 -0.003 0.000 0.208 91 D C -0.344 175.647 176.300 -0.515 0.000 0.997 91 D CA 0.968 54.714 54.000 -0.422 0.000 0.880 91 D CB 0.638 41.297 40.800 -0.235 0.000 0.980 91 D HN 0.361 nan 8.370 nan 0.000 0.509 92 E N -0.617 119.137 120.200 -0.744 0.000 2.248 92 E HA 0.245 4.594 4.350 -0.003 0.000 0.267 92 E C -0.475 175.437 176.600 -1.147 0.000 0.877 92 E CA -0.603 55.308 56.400 -0.815 0.000 0.759 92 E CB 1.676 31.178 29.700 -0.329 0.000 1.182 92 E HN 0.034 nan 8.360 nan 0.000 0.418 93 W N 1.859 122.355 121.300 -1.339 0.000 3.123 93 W HA 0.323 4.981 4.660 -0.002 0.000 0.383 93 W C 1.093 177.436 176.519 -0.294 0.000 1.102 93 W CA 0.310 57.238 57.345 -0.694 0.000 1.865 93 W CB 0.688 29.818 29.460 -0.550 0.000 1.111 93 W HN 0.980 nan 8.180 nan 0.000 0.621 94 G N 1.425 110.191 108.800 -0.056 0.000 2.527 94 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.268 94 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.268 94 G C 0.230 175.319 174.900 0.315 0.000 1.175 94 G CA -0.043 45.149 45.100 0.153 0.000 0.962 94 G HN 0.128 nan 8.290 nan 0.000 0.560 95 K N -0.447 120.128 120.400 0.293 0.000 2.210 95 K HA 0.601 4.919 4.320 -0.003 0.000 0.236 95 K C 1.793 178.675 176.600 0.469 0.000 1.016 95 K CA -0.081 56.415 56.287 0.348 0.000 0.913 95 K CB 0.772 33.395 32.500 0.205 0.000 1.141 95 K HN 0.449 nan 8.250 nan 0.000 0.462 96 T N 1.776 116.586 114.554 0.427 0.000 2.653 96 T HA -0.133 4.216 4.350 -0.003 0.000 0.268 96 T C -1.217 173.584 174.700 0.169 0.000 1.035 96 T CA 1.630 63.891 62.100 0.268 0.000 1.154 96 T CB -0.920 67.987 68.868 0.065 0.000 0.862 96 T HN 0.452 nan 8.240 nan 0.000 0.441 97 P HA -0.050 nan 4.420 nan 0.000 0.215 97 P C 1.186 178.565 177.300 0.131 0.000 1.153 97 P CA 1.055 64.189 63.100 0.058 0.000 0.853 97 P CB -0.098 31.619 31.700 0.029 0.000 0.788 98 D N -0.442 120.064 120.400 0.177 0.000 2.117 98 D HA -0.122 4.517 4.640 -0.003 0.000 0.197 98 D C 1.963 178.410 176.300 0.245 0.000 0.987 98 D CA 1.553 55.666 54.000 0.187 0.000 0.829 98 D CB -0.585 40.324 40.800 0.182 0.000 0.961 98 D HN 0.100 nan 8.370 nan 0.000 0.460 99 A N 0.981 124.007 122.820 0.342 0.000 1.898 99 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 99 A C 2.162 179.926 177.584 0.300 0.000 1.181 99 A CA 1.344 53.584 52.037 0.338 0.000 0.620 99 A CB -0.446 18.903 19.000 0.582 0.000 0.819 99 A HN 0.100 nan 8.150 nan 0.000 0.442 100 M N -0.069 119.739 119.600 0.347 0.000 2.229 100 M HA -0.059 4.419 4.480 -0.003 0.000 0.264 100 M C 1.758 178.201 176.300 0.239 0.000 1.063 100 M CA 1.638 57.142 55.300 0.340 0.000 1.114 100 M CB -0.361 32.348 32.600 0.181 0.000 1.387 100 M HN 0.369 nan 8.290 nan 0.000 0.420 101 K N -0.742 119.765 120.400 0.178 0.000 2.057 101 K HA -0.010 4.309 4.320 -0.003 0.000 0.206 101 K C 1.996 178.676 176.600 0.133 0.000 1.050 101 K CA 1.252 57.621 56.287 0.136 0.000 0.935 101 K CB -0.352 32.215 32.500 0.111 0.000 0.715 101 K HN 0.404 nan 8.250 nan 0.000 0.439 102 A N 1.619 124.525 122.820 0.144 0.000 1.902 102 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 102 A C 2.387 180.008 177.584 0.062 0.000 1.181 102 A CA 1.841 53.948 52.037 0.116 0.000 0.623 102 A CB -0.715 18.393 19.000 0.180 0.000 0.818 102 A HN 0.323 nan 8.150 nan 0.000 0.443 103 A N -0.832 122.050 122.820 0.103 0.000 1.902 103 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 103 A C 2.197 179.913 177.584 0.219 0.000 1.181 103 A CA 2.322 54.484 52.037 0.209 0.000 0.623 103 A CB -0.510 18.835 19.000 0.574 0.000 0.818 103 A HN 0.634 nan 8.150 nan 0.000 0.443 104 M N 0.331 120.050 119.600 0.198 0.000 2.117 104 M HA -0.009 4.470 4.480 -0.003 0.000 0.262 104 M C 2.098 178.460 176.300 0.105 0.000 1.065 104 M CA 1.928 57.319 55.300 0.153 0.000 1.114 104 M CB -0.590 32.088 32.600 0.129 0.000 1.361 104 M HN 0.335 nan 8.290 nan 0.000 0.408 105 A N -0.081 122.790 122.820 0.085 0.000 1.933 105 A HA -0.094 4.224 4.320 -0.003 0.000 0.218 105 A C 2.123 179.732 177.584 0.043 0.000 1.175 105 A CA 1.737 53.809 52.037 0.059 0.000 0.628 105 A CB -1.173 17.859 19.000 0.054 0.000 0.814 105 A HN 0.602 nan 8.150 nan 0.000 0.444 106 L N -0.160 121.081 121.223 0.030 0.000 2.017 106 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 106 L C 2.115 178.998 176.870 0.022 0.000 1.073 106 L CA 2.297 57.131 54.840 -0.010 0.000 0.745 106 L CB -0.650 41.345 42.059 -0.107 0.000 0.894 106 L HN 0.330 nan 8.230 nan 0.000 0.432 107 E N 0.129 120.377 120.200 0.080 0.000 2.110 107 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 107 E C 2.185 178.826 176.600 0.068 0.000 0.988 107 E CA 1.083 57.538 56.400 0.092 0.000 0.804 107 E CB -0.211 29.568 29.700 0.132 0.000 0.745 107 E HN 0.570 nan 8.360 nan 0.000 0.458 108 K N 0.701 121.138 120.400 0.062 0.000 2.148 108 K HA -0.109 4.210 4.320 -0.003 0.000 0.204 108 K C 2.192 178.819 176.600 0.044 0.000 1.050 108 K CA 0.859 57.178 56.287 0.053 0.000 0.942 108 K CB -0.021 32.508 32.500 0.048 0.000 0.724 108 K HN -0.024 nan 8.250 nan 0.000 0.446 109 K N 0.836 121.257 120.400 0.035 0.000 2.057 109 K HA -0.136 4.183 4.320 -0.003 0.000 0.206 109 K C 2.035 178.654 176.600 0.031 0.000 1.050 109 K CA 0.816 57.119 56.287 0.028 0.000 0.935 109 K CB 0.048 32.557 32.500 0.015 0.000 0.715 109 K HN -0.067 nan 8.250 nan 0.000 0.439 110 L N 2.018 123.251 121.223 0.016 0.000 2.017 110 L HA -0.171 4.168 4.340 -0.003 0.000 0.208 110 L C 2.115 179.041 176.870 0.093 0.000 1.073 110 L CA 1.667 56.516 54.840 0.015 0.000 0.745 110 L CB -1.093 40.920 42.059 -0.077 0.000 0.894 110 L HN 0.295 nan 8.230 nan 0.000 0.432 111 N N -0.880 117.874 118.700 0.089 0.000 2.166 111 N HA -0.238 4.501 4.740 -0.003 0.000 0.186 111 N C 1.884 177.442 175.510 0.080 0.000 1.019 111 N CA 1.136 54.246 53.050 0.099 0.000 0.856 111 N CB -0.018 38.517 38.487 0.080 0.000 0.993 111 N HN 0.285 nan 8.380 nan 0.000 0.426 112 Q N -0.009 119.829 119.800 0.064 0.000 2.167 112 Q HA 0.152 4.490 4.340 -0.003 0.000 0.202 112 Q C 1.780 177.818 176.000 0.063 0.000 0.970 112 Q CA 1.632 57.468 55.803 0.055 0.000 0.855 112 Q CB -0.568 28.196 28.738 0.044 0.000 0.911 112 Q HN 0.404 nan 8.270 nan 0.000 0.438 113 A N -0.109 122.755 122.820 0.074 0.000 1.930 113 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 113 A C 2.039 179.677 177.584 0.089 0.000 1.175 113 A CA 1.198 53.284 52.037 0.081 0.000 0.627 113 A CB -0.608 18.451 19.000 0.098 0.000 0.815 113 A HN 0.437 nan 8.150 nan 0.000 0.443 114 L N -0.687 120.599 121.223 0.106 0.000 2.056 114 L HA -0.127 4.211 4.340 -0.003 0.000 0.207 114 L C 2.486 179.418 176.870 0.104 0.000 1.078 114 L CA 0.864 55.761 54.840 0.095 0.000 0.749 114 L CB -0.470 41.663 42.059 0.123 0.000 0.901 114 L HN 0.357 nan 8.230 nan 0.000 0.433 115 L N -0.566 120.710 121.223 0.088 0.000 2.093 115 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 115 L C 2.163 179.097 176.870 0.108 0.000 1.085 115 L CA 0.949 55.838 54.840 0.081 0.000 0.755 115 L CB -0.609 41.477 42.059 0.044 0.000 0.904 115 L HN 0.272 nan 8.230 nan 0.000 0.435 116 D N 0.082 120.531 120.400 0.083 0.000 2.117 116 D HA -0.172 4.467 4.640 -0.003 0.000 0.198 116 D C 2.261 178.604 176.300 0.072 0.000 0.982 116 D CA 0.948 54.990 54.000 0.069 0.000 0.828 116 D CB -0.081 40.749 40.800 0.051 0.000 0.967 116 D HN 0.208 nan 8.370 nan 0.000 0.464 117 L N 0.473 121.741 121.223 0.076 0.000 2.056 117 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 117 L C 2.447 179.363 176.870 0.076 0.000 1.078 117 L CA 1.372 56.248 54.840 0.059 0.000 0.749 117 L CB -0.283 41.805 42.059 0.049 0.000 0.901 117 L HN 0.217 nan 8.230 nan 0.000 0.433 118 H N 0.051 119.142 119.070 0.035 0.000 2.387 118 H HA -0.141 4.414 4.556 -0.003 0.000 0.299 118 H C 1.941 177.289 175.328 0.033 0.000 1.090 118 H CA 1.593 57.667 56.048 0.043 0.000 1.332 118 H CB 0.282 30.072 29.762 0.045 0.000 1.386 118 H HN 0.422 nan 8.280 nan 0.000 0.516 119 A N 1.199 124.129 122.820 0.183 0.000 1.930 119 A HA -0.108 4.211 4.320 -0.003 0.000 0.217 119 A C 2.574 180.167 177.584 0.015 0.000 1.175 119 A CA 1.270 53.377 52.037 0.117 0.000 0.627 119 A CB -0.790 18.274 19.000 0.107 0.000 0.815 119 A HN 0.421 nan 8.150 nan 0.000 0.443 120 L N 0.147 121.373 121.223 0.005 0.000 2.017 120 L HA -0.014 4.325 4.340 -0.003 0.000 0.208 120 L C 2.385 179.224 176.870 -0.052 0.000 1.073 120 L CA 2.385 57.212 54.840 -0.021 0.000 0.745 120 L CB -1.055 40.992 42.059 -0.021 0.000 0.894 120 L HN 0.288 nan 8.230 nan 0.000 0.432 121 G N -1.850 106.904 108.800 -0.077 0.000 2.422 121 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.218 121 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.218 121 G C 1.713 176.545 174.900 -0.113 0.000 1.146 121 G CA 0.917 45.961 45.100 -0.093 0.000 0.769 121 G HN 0.474 nan 8.290 nan 0.000 0.547 122 S N 0.630 116.229 115.700 -0.168 0.000 2.383 122 S HA 0.065 4.533 4.470 -0.003 0.000 0.227 122 S C 2.689 177.261 174.600 -0.047 0.000 1.026 122 S CA 1.529 59.658 58.200 -0.119 0.000 0.981 122 S CB -0.396 62.745 63.200 -0.097 0.000 0.818 122 S HN 0.525 nan 8.310 nan 0.000 0.472 123 A N 1.290 124.089 122.820 -0.035 0.000 2.015 123 A HA 0.061 4.379 4.320 -0.003 0.000 0.219 123 A C 1.913 179.483 177.584 -0.023 0.000 1.163 123 A CA 0.839 52.865 52.037 -0.019 0.000 0.646 123 A CB -0.235 18.757 19.000 -0.014 0.000 0.806 123 A HN 0.409 nan 8.150 nan 0.000 0.448 124 R N 0.256 120.736 120.500 -0.033 0.000 2.427 124 R HA 0.078 4.416 4.340 -0.003 0.000 0.262 124 R C 0.273 176.562 176.300 -0.019 0.000 0.943 124 R CA 0.829 56.910 56.100 -0.031 0.000 1.081 124 R CB -1.293 28.979 30.300 -0.048 0.000 1.166 124 R HN 0.705 nan 8.270 nan 0.000 0.534 125 T N -0.584 113.959 114.554 -0.018 0.000 3.433 125 T HA -0.210 4.138 4.350 -0.003 0.000 0.412 125 T C -0.299 174.405 174.700 0.006 0.000 0.768 125 T CA 0.720 62.816 62.100 -0.007 0.000 2.077 125 T CB -1.397 67.471 68.868 0.001 0.000 1.700 125 T HN 0.191 nan 8.240 nan 0.000 0.666 126 D N 2.276 122.679 120.400 0.004 0.000 2.460 126 D HA 0.298 4.936 4.640 -0.003 0.000 0.268 126 D C -0.719 175.610 176.300 0.048 0.000 1.153 126 D CA -2.354 51.673 54.000 0.045 0.000 0.929 126 D CB 1.552 42.389 40.800 0.062 0.000 1.015 126 D HN 0.273 nan 8.370 nan 0.000 0.502 127 P HA -0.177 nan 4.420 nan 0.000 0.220 127 P C 1.361 178.713 177.300 0.088 0.000 1.148 127 P CA 0.804 63.938 63.100 0.057 0.000 0.803 127 P CB 0.263 31.996 31.700 0.055 0.000 0.782 128 H N 0.282 119.381 119.070 0.049 0.000 2.357 128 H HA -0.073 4.482 4.556 -0.003 0.000 0.301 128 H C 1.943 177.338 175.328 0.113 0.000 1.082 128 H CA 1.049 57.138 56.048 0.067 0.000 1.342 128 H CB -0.416 29.364 29.762 0.030 0.000 1.389 128 H HN -0.025 nan 8.280 nan 0.000 0.511 129 L N 0.710 122.045 121.223 0.187 0.000 2.017 129 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 129 L C 2.757 179.723 176.870 0.160 0.000 1.073 129 L CA 1.588 56.536 54.840 0.179 0.000 0.745 129 L CB -1.033 41.116 42.059 0.150 0.000 0.894 129 L HN 0.308 nan 8.230 nan 0.000 0.432 130 C N -0.203 119.134 119.300 0.060 0.000 2.413 130 C HA -0.170 4.288 4.460 -0.003 0.000 0.276 130 C C 2.509 177.580 174.990 0.133 0.000 1.248 130 C CA 1.038 60.091 59.018 0.058 0.000 1.742 130 C CB -1.188 26.519 27.740 -0.055 0.000 2.017 130 C HN 0.730 nan 8.230 nan 0.000 0.481 131 D N -0.187 120.249 120.400 0.060 0.000 2.117 131 D HA -0.191 4.448 4.640 -0.003 0.000 0.197 131 D C 1.860 178.171 176.300 0.019 0.000 0.987 131 D CA 1.167 55.174 54.000 0.011 0.000 0.829 131 D CB -0.357 40.409 40.800 -0.058 0.000 0.961 131 D HN 0.515 nan 8.370 nan 0.000 0.460 132 F N 0.113 120.002 119.950 -0.102 0.000 2.102 132 F HA -0.124 4.401 4.527 -0.003 0.000 0.298 132 F C 1.819 177.727 175.800 0.180 0.000 1.105 132 F CA 0.925 58.935 58.000 0.016 0.000 1.239 132 F CB -0.184 38.832 39.000 0.027 0.000 0.991 132 F HN -0.004 nan 8.300 nan 0.000 0.474 133 L N 0.873 122.212 121.223 0.193 0.000 2.056 133 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 133 L C 2.305 179.244 176.870 0.115 0.000 1.078 133 L CA 1.721 56.658 54.840 0.162 0.000 0.749 133 L CB -1.253 40.945 42.059 0.231 0.000 0.901 133 L HN 0.258 nan 8.230 nan 0.000 0.433 134 E N -1.578 118.665 120.200 0.072 0.000 2.106 134 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 134 E C 1.938 178.486 176.600 -0.086 0.000 0.984 134 E CA 1.552 57.958 56.400 0.011 0.000 0.806 134 E CB -0.108 29.604 29.700 0.020 0.000 0.750 134 E HN 0.449 nan 8.360 nan 0.000 0.458 135 T N 0.080 114.517 114.554 -0.195 0.000 2.812 135 T HA -0.069 4.279 4.350 -0.003 0.000 0.264 135 T C 1.339 175.722 174.700 -0.529 0.000 1.042 135 T CA 0.956 62.817 62.100 -0.398 0.000 1.140 135 T CB -0.044 68.471 68.868 -0.590 0.000 0.870 135 T HN 0.241 nan 8.240 nan 0.000 0.445 136 H N -1.470 117.436 119.070 -0.273 0.000 2.705 136 H HA 0.359 4.913 4.556 -0.003 0.000 0.269 136 H C 0.763 175.675 175.328 -0.694 0.000 0.998 136 H CA 0.094 55.843 56.048 -0.497 0.000 1.193 136 H CB 0.475 29.797 29.762 -0.732 0.000 1.485 136 H HN 0.369 nan 8.280 nan 0.000 0.521 137 F N -0.618 119.267 119.950 -0.109 0.000 2.421 137 F HA 0.125 4.650 4.527 -0.002 0.000 0.270 137 F C 2.171 177.971 175.800 0.000 0.000 0.894 137 F CA -0.101 57.879 58.000 -0.034 0.000 1.128 137 F CB -0.070 38.913 39.000 -0.027 0.000 1.011 137 F HN -0.140 nan 8.300 nan 0.000 0.788 138 L N 0.459 121.792 121.223 0.183 0.000 1.990 138 L HA -0.266 4.072 4.340 -0.003 0.000 0.213 138 L C 1.945 178.844 176.870 0.048 0.000 1.072 138 L CA 2.154 57.052 54.840 0.096 0.000 0.755 138 L CB -0.594 41.489 42.059 0.040 0.000 0.889 138 L HN 0.188 nan 8.230 nan 0.000 0.432 139 D N -0.437 119.969 120.400 0.011 0.000 2.183 139 D HA -0.173 4.465 4.640 -0.003 0.000 0.203 139 D C 2.040 178.337 176.300 -0.005 0.000 0.969 139 D CA 0.731 54.726 54.000 -0.007 0.000 0.842 139 D CB 0.219 41.001 40.800 -0.030 0.000 0.957 139 D HN 0.123 nan 8.370 nan 0.000 0.484 140 E N 0.239 120.433 120.200 -0.010 0.000 2.077 140 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 140 E C 1.882 178.497 176.600 0.024 0.000 0.989 140 E CA 0.963 57.353 56.400 -0.016 0.000 0.800 140 E CB 0.008 29.675 29.700 -0.055 0.000 0.746 140 E HN 0.205 nan 8.360 nan 0.000 0.452 141 E N -0.253 119.988 120.200 0.068 0.000 2.047 141 E HA -0.116 4.233 4.350 -0.003 0.000 0.191 141 E C 2.236 178.868 176.600 0.054 0.000 0.987 141 E CA 0.788 57.240 56.400 0.086 0.000 0.799 141 E CB -0.418 29.358 29.700 0.126 0.000 0.752 141 E HN 0.149 nan 8.360 nan 0.000 0.449 142 V N 1.654 121.591 119.914 0.038 0.000 2.332 142 V HA -0.280 3.839 4.120 -0.003 0.000 0.248 142 V C 2.256 178.357 176.094 0.012 0.000 1.055 142 V CA 1.920 64.233 62.300 0.022 0.000 1.038 142 V CB -0.334 31.495 31.823 0.010 0.000 0.651 142 V HN 0.244 nan 8.190 nan 0.000 0.450 143 K N -0.531 119.871 120.400 0.004 0.000 2.057 143 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 143 K C 2.074 178.672 176.600 -0.003 0.000 1.049 143 K CA 1.392 57.675 56.287 -0.007 0.000 0.931 143 K CB -0.392 32.098 32.500 -0.016 0.000 0.714 143 K HN 0.266 nan 8.250 nan 0.000 0.440 144 L N 1.608 122.837 121.223 0.010 0.000 2.046 144 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 144 L C 1.899 178.795 176.870 0.044 0.000 1.077 144 L CA 1.540 56.394 54.840 0.023 0.000 0.747 144 L CB -0.242 41.833 42.059 0.026 0.000 0.896 144 L HN 0.146 nan 8.230 nan 0.000 0.432 145 I N -0.569 120.029 120.570 0.047 0.000 2.286 145 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 145 I C 2.438 178.571 176.117 0.025 0.000 1.115 145 I CA 1.216 62.547 61.300 0.052 0.000 1.392 145 I CB -0.363 37.668 38.000 0.051 0.000 1.065 145 I HN 0.255 nan 8.210 nan 0.000 0.418 146 K N 1.865 122.268 120.400 0.005 0.000 2.057 146 K HA -0.239 4.079 4.320 -0.003 0.000 0.207 146 K C 2.021 178.591 176.600 -0.050 0.000 1.049 146 K CA 1.724 58.001 56.287 -0.016 0.000 0.931 146 K CB -0.225 32.264 32.500 -0.019 0.000 0.714 146 K HN -0.052 nan 8.250 nan 0.000 0.440 147 K N 0.447 120.805 120.400 -0.070 0.000 2.057 147 K HA -0.012 4.306 4.320 -0.003 0.000 0.207 147 K C 1.950 178.383 176.600 -0.278 0.000 1.049 147 K CA 1.925 58.100 56.287 -0.187 0.000 0.931 147 K CB -0.226 32.198 32.500 -0.126 0.000 0.714 147 K HN 0.272 nan 8.250 nan 0.000 0.440 148 M N -0.651 118.917 119.600 -0.053 0.000 2.175 148 M HA -0.020 4.458 4.480 -0.003 0.000 0.264 148 M C 2.175 178.498 176.300 0.038 0.000 1.063 148 M CA 1.658 56.994 55.300 0.060 0.000 1.119 148 M CB -0.539 32.166 32.600 0.175 0.000 1.377 148 M HN 0.390 nan 8.290 nan 0.000 0.415 149 G N 0.561 109.366 108.800 0.008 0.000 2.421 149 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.216 149 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.216 149 G C 1.025 175.925 174.900 0.001 0.000 1.171 149 G CA 1.079 46.185 45.100 0.010 0.000 0.775 149 G HN 0.342 nan 8.290 nan 0.000 0.543 150 D N 0.155 120.532 120.400 -0.038 0.000 2.123 150 D HA -0.087 4.551 4.640 -0.003 0.000 0.196 150 D C 2.211 178.563 176.300 0.086 0.000 0.992 150 D CA 0.902 54.894 54.000 -0.013 0.000 0.833 150 D CB -0.373 40.387 40.800 -0.067 0.000 0.954 150 D HN 0.274 nan 8.370 nan 0.000 0.455 151 H N 0.365 119.461 119.070 0.043 0.000 2.321 151 H HA 0.019 4.573 4.556 -0.003 0.000 0.300 151 H C 2.444 177.689 175.328 -0.138 0.000 1.087 151 H CA 0.525 56.595 56.048 0.037 0.000 1.319 151 H CB -0.621 29.159 29.762 0.030 0.000 1.379 151 H HN 0.158 nan 8.280 nan 0.000 0.501 152 L N -0.185 121.070 121.223 0.052 0.000 2.083 152 L HA -0.169 4.170 4.340 -0.003 0.000 0.209 152 L C 2.463 179.329 176.870 -0.007 0.000 1.083 152 L CA 1.487 56.321 54.840 -0.010 0.000 0.752 152 L CB -0.556 41.519 42.059 0.027 0.000 0.899 152 L HN 0.239 nan 8.230 nan 0.000 0.433 153 T N -0.653 113.910 114.554 0.014 0.000 2.746 153 T HA -0.142 4.207 4.350 -0.003 0.000 0.267 153 T C 1.747 176.474 174.700 0.045 0.000 1.039 153 T CA 1.285 63.399 62.100 0.023 0.000 1.142 153 T CB -0.204 68.674 68.868 0.016 0.000 0.866 153 T HN 0.335 nan 8.240 nan 0.000 0.444 154 N N 0.990 119.709 118.700 0.032 0.000 2.188 154 N HA 0.049 4.787 4.740 -0.003 0.000 0.184 154 N C 1.928 177.378 175.510 -0.100 0.000 1.018 154 N CA 0.790 53.860 53.050 0.034 0.000 0.858 154 N CB -0.243 38.354 38.487 0.182 0.000 0.989 154 N HN 0.336 nan 8.380 nan 0.000 0.426 155 L N 0.484 121.528 121.223 -0.299 0.000 2.083 155 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 155 L C 2.563 179.356 176.870 -0.127 0.000 1.083 155 L CA 1.021 55.643 54.840 -0.363 0.000 0.752 155 L CB -0.559 41.218 42.059 -0.470 0.000 0.899 155 L HN 0.332 nan 8.230 nan 0.000 0.433 156 H N 0.688 119.688 119.070 -0.117 0.000 2.423 156 H HA -0.163 4.391 4.556 -0.003 0.000 0.297 156 H C 2.316 177.621 175.328 -0.039 0.000 1.075 156 H CA 1.510 57.523 56.048 -0.060 0.000 1.342 156 H CB 0.189 29.928 29.762 -0.038 0.000 1.395 156 H HN 0.244 nan 8.280 nan 0.000 0.530 157 R N 0.470 121.018 120.500 0.080 0.000 2.148 157 R HA -0.020 4.318 4.340 -0.003 0.000 0.227 157 R C 1.642 177.928 176.300 -0.023 0.000 1.103 157 R CA 0.775 56.906 56.100 0.052 0.000 0.983 157 R CB -0.028 30.316 30.300 0.073 0.000 0.874 157 R HN 0.305 nan 8.270 nan 0.000 0.451 158 L N 0.634 121.830 121.223 -0.045 0.000 2.629 158 L HA 0.268 4.606 4.340 -0.003 0.000 0.230 158 L C 1.100 177.930 176.870 -0.068 0.000 1.151 158 L CA -0.332 54.486 54.840 -0.038 0.000 0.924 158 L CB 0.617 42.666 42.059 -0.016 0.000 1.137 158 L HN 0.204 nan 8.230 nan 0.000 0.457 159 G N -0.840 107.882 108.800 -0.130 0.000 2.510 159 G HA2 0.591 4.550 3.960 -0.003 0.000 0.280 159 G HA3 0.591 4.550 3.960 -0.003 0.000 0.280 159 G C 0.215 175.049 174.900 -0.110 0.000 1.386 159 G CA 0.390 45.407 45.100 -0.139 0.000 1.047 159 G HN 0.321 nan 8.290 nan 0.000 0.527 160 G N -1.035 107.707 108.800 -0.096 0.000 2.378 160 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.198 160 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.198 160 G C -1.099 173.780 174.900 -0.036 0.000 1.223 160 G CA 0.322 45.384 45.100 -0.065 0.000 1.088 160 G HN 0.759 nan 8.290 nan 0.000 0.530 161 P HA 0.063 nan 4.420 nan 0.000 0.218 161 P C 0.599 177.893 177.300 -0.010 0.000 1.149 161 P CA 1.464 64.556 63.100 -0.014 0.000 0.817 161 P CB 0.090 31.783 31.700 -0.012 0.000 0.785 162 E N -0.378 119.816 120.200 -0.010 0.000 2.830 162 E HA 0.365 4.713 4.350 -0.003 0.000 0.225 162 E C 1.052 177.653 176.600 0.002 0.000 1.109 162 E CA -0.331 56.068 56.400 -0.002 0.000 1.392 162 E CB 0.396 30.096 29.700 0.001 0.000 1.349 162 E HN 0.150 nan 8.360 nan 0.000 0.433 163 A N 0.770 123.588 122.820 -0.003 0.000 1.969 163 A HA -0.064 4.255 4.320 -0.003 0.000 0.218 163 A C 2.183 179.783 177.584 0.026 0.000 1.169 163 A CA 1.537 53.574 52.037 -0.000 0.000 0.635 163 A CB -0.514 18.482 19.000 -0.008 0.000 0.810 163 A HN 0.478 nan 8.150 nan 0.000 0.445 164 G N 0.082 108.899 108.800 0.029 0.000 2.421 164 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.216 164 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.216 164 G C 1.479 176.421 174.900 0.070 0.000 1.171 164 G CA 1.232 46.359 45.100 0.046 0.000 0.775 164 G HN 0.539 nan 8.290 nan 0.000 0.543 165 L N 1.648 122.902 121.223 0.051 0.000 2.046 165 L HA 0.159 4.497 4.340 -0.003 0.000 0.208 165 L C 2.724 179.670 176.870 0.126 0.000 1.077 165 L CA 2.422 57.309 54.840 0.078 0.000 0.747 165 L CB -1.039 41.046 42.059 0.042 0.000 0.896 165 L HN 0.151 nan 8.230 nan 0.000 0.432 166 G N -1.129 107.718 108.800 0.079 0.000 2.418 166 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.217 166 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.217 166 G C 1.509 176.470 174.900 0.101 0.000 1.158 166 G CA 0.749 45.893 45.100 0.073 0.000 0.771 166 G HN 0.554 nan 8.290 nan 0.000 0.545 167 E N -0.766 119.492 120.200 0.096 0.000 2.110 167 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 167 E C 2.009 178.700 176.600 0.151 0.000 0.988 167 E CA 0.893 57.360 56.400 0.113 0.000 0.804 167 E CB -0.285 29.480 29.700 0.109 0.000 0.745 167 E HN 0.599 nan 8.360 nan 0.000 0.458 168 Y N 0.832 121.152 120.300 0.033 0.000 2.163 168 Y HA -0.169 4.379 4.550 -0.003 0.000 0.288 168 Y C 1.927 177.820 175.900 -0.012 0.000 1.136 168 Y CA 1.547 59.647 58.100 -0.000 0.000 1.147 168 Y CB -0.115 38.339 38.460 -0.010 0.000 0.987 168 Y HN 0.004 nan 8.280 nan 0.000 0.509 169 L N -0.987 120.260 121.223 0.040 0.000 2.046 169 L HA -0.217 4.122 4.340 -0.003 0.000 0.208 169 L C 2.338 179.151 176.870 -0.095 0.000 1.077 169 L CA 1.546 56.349 54.840 -0.061 0.000 0.747 169 L CB -0.753 41.347 42.059 0.069 0.000 0.896 169 L HN 0.311 nan 8.230 nan 0.000 0.432 170 F N 1.033 120.892 119.950 -0.151 0.000 2.102 170 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 170 F C 2.694 178.343 175.800 -0.252 0.000 1.105 170 F CA 1.863 59.757 58.000 -0.178 0.000 1.239 170 F CB -0.219 38.682 39.000 -0.164 0.000 0.991 170 F HN 0.073 nan 8.300 nan 0.000 0.474 171 E N 0.340 120.397 120.200 -0.239 0.000 2.110 171 E HA -0.200 4.149 4.350 -0.003 0.000 0.193 171 E C 2.239 178.534 176.600 -0.507 0.000 0.988 171 E CA 0.950 57.117 56.400 -0.389 0.000 0.804 171 E CB -0.073 29.460 29.700 -0.277 0.000 0.745 171 E HN 0.327 nan 8.360 nan 0.000 0.458 172 R N -0.141 120.033 120.500 -0.544 0.000 2.093 172 R HA 0.061 4.399 4.340 -0.003 0.000 0.224 172 R C 2.429 178.620 176.300 -0.182 0.000 1.101 172 R CA 0.607 56.394 56.100 -0.522 0.000 0.979 172 R CB -0.235 29.691 30.300 -0.624 0.000 0.877 172 R HN 0.287 nan 8.270 nan 0.000 0.441 173 L N -0.851 120.233 121.223 -0.230 0.000 2.556 173 L HA 0.133 4.471 4.340 -0.003 0.000 0.226 173 L C 1.521 178.258 176.870 -0.221 0.000 1.089 173 L CA 0.504 55.249 54.840 -0.158 0.000 0.864 173 L CB 0.208 42.199 42.059 -0.114 0.000 1.067 173 L HN 0.043 nan 8.230 nan 0.000 0.477 174 T N -0.419 113.878 114.554 -0.428 0.000 3.071 174 T HA 0.273 4.621 4.350 -0.003 0.000 0.239 174 T C 0.798 175.206 174.700 -0.487 0.000 0.997 174 T CA 0.004 61.792 62.100 -0.521 0.000 1.134 174 T CB 0.335 68.632 68.868 -0.953 0.000 0.928 174 T HN -0.084 nan 8.240 nan 0.000 0.453 175 L N 2.321 123.182 121.223 -0.604 0.000 2.395 175 L HA 0.353 4.692 4.340 -0.003 0.000 0.269 175 L C 0.080 176.896 176.870 -0.090 0.000 1.133 175 L CA -0.595 54.013 54.840 -0.387 0.000 0.812 175 L CB 0.580 42.351 42.059 -0.481 0.000 1.125 175 L HN 0.031 nan 8.230 nan 0.000 0.452 176 K N 3.049 123.428 120.400 -0.034 0.000 2.298 176 K HA 0.310 4.629 4.320 -0.003 0.000 0.280 176 K C -0.515 176.165 176.600 0.133 0.000 1.032 176 K CA -0.370 55.918 56.287 0.001 0.000 0.958 176 K CB 0.521 33.017 32.500 -0.006 0.000 0.978 176 K HN 0.611 nan 8.250 nan 0.000 0.472 177 H N 0.000 119.065 119.070 -0.008 0.000 2.539 177 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 177 H CA 0.000 56.067 56.048 0.031 0.000 1.023 177 H CB 0.000 29.697 29.762 -0.109 0.000 1.292 177 H HN 0.000 nan 8.280 nan 0.000 0.496