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 3hmv_1_A DATA FIRST_RESID 152 DATA SEQUENCE SISRFGVNTE NEDHLAKELE DLNKWGLNIF NVAGYSHNRP LTCIMYAIFQ DATA SEQUENCE ERDLLKTFRI SSDTFITYMM TLEDHYHSDV AYHNSLHAAD VAQSTHVLLS DATA SEQUENCE TPALDAVFTD LEILAAIFAA AIHDVDHPGV SNQFLINTNS ELALMYNDES DATA SEQUENCE VLENHHLAVG FKLLQEEHCD IFMNLTKKQR QTLRKMVIDM VLATDMSKHM DATA SEQUENCE SLLADLKTMV ETKKVTSSGV LLLDNYTDRI QVLRNMVHCA DLSNPTKSLE DATA SEQUENCE LYRQWTDRIM EEFFQQGDKE RERGMEISPM CDKHTASVEK SQVGFIDYIV DATA SEQUENCE HPLWETWADL VQPDAQDILD TLEDNRNWYQ AMIPXXXXXX XXXQNRDCQG DATA SEQUENCE LMEKFQFELT 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 152 S HA 0.000 nan 4.470 nan 0.000 0.327 152 S C 0.000 174.646 174.600 0.077 0.000 1.055 152 S CA 0.000 58.236 58.200 0.060 0.000 1.107 152 S CB 0.000 63.243 63.200 0.072 0.000 0.593 153 I N 3.312 123.917 120.570 0.059 0.000 7.863 153 I HA -0.160 4.012 4.170 0.004 0.000 0.126 153 I C 0.216 176.387 176.117 0.090 0.000 1.842 153 I CA 0.999 62.337 61.300 0.063 0.000 2.048 153 I CB -1.225 36.811 38.000 0.060 0.000 3.719 153 I HN 0.630 nan 8.210 nan 0.000 0.172 154 S N 7.198 122.940 115.700 0.071 0.000 4.175 154 S HA 0.214 4.687 4.470 0.004 0.000 0.193 154 S C 1.294 175.965 174.600 0.118 0.000 1.373 154 S CA -0.002 58.255 58.200 0.095 0.000 0.908 154 S CB -0.269 62.946 63.200 0.025 0.000 1.547 154 S HN 0.742 nan 8.310 nan 0.000 0.440 155 R N 0.304 120.846 120.500 0.070 0.000 2.254 155 R HA 0.232 4.574 4.340 0.004 0.000 0.195 155 R C 0.250 176.452 176.300 -0.163 0.000 0.957 155 R CA 0.924 56.972 56.100 -0.085 0.000 1.024 155 R CB -0.144 29.969 30.300 -0.312 0.000 0.952 155 R HN 0.426 nan 8.270 nan 0.000 0.484 156 F N 0.247 120.343 119.950 0.243 0.000 2.654 156 F HA 0.462 4.991 4.527 0.004 0.000 0.303 156 F C 1.368 177.419 175.800 0.418 0.000 1.099 156 F CA -0.067 58.098 58.000 0.275 0.000 1.270 156 F CB 1.242 40.330 39.000 0.146 0.000 1.024 156 F HN 0.280 nan 8.300 nan 0.000 0.548 157 G N 0.858 109.930 108.800 0.454 0.000 2.189 157 G HA2 -0.241 3.721 3.960 0.004 0.000 0.267 157 G HA3 -0.241 3.721 3.960 0.004 0.000 0.267 157 G C 0.102 175.032 174.900 0.050 0.000 0.975 157 G CA 0.517 45.638 45.100 0.035 0.000 0.644 157 G HN 0.607 nan 8.290 nan 0.000 0.537 158 V N -3.867 116.143 119.914 0.161 0.000 3.130 158 V HA 0.768 4.891 4.120 0.004 0.000 0.310 158 V C -0.117 176.065 176.094 0.146 0.000 1.158 158 V CA -1.794 60.582 62.300 0.126 0.000 1.029 158 V CB 1.770 33.677 31.823 0.140 0.000 1.057 158 V HN 0.139 nan 8.190 nan 0.000 0.436 159 N N 1.237 120.021 118.700 0.140 0.000 2.530 159 N HA 0.616 5.358 4.740 0.004 0.000 0.277 159 N C -0.286 175.396 175.510 0.285 0.000 1.168 159 N CA 0.203 53.361 53.050 0.180 0.000 0.979 159 N CB 1.659 40.215 38.487 0.116 0.000 1.141 159 N HN 1.032 nan 8.380 nan 0.000 0.459 160 T N -0.277 114.425 114.554 0.246 0.000 2.831 160 T HA 0.207 4.560 4.350 0.004 0.000 0.333 160 T C -0.971 173.805 174.700 0.127 0.000 1.684 160 T CA -0.403 61.798 62.100 0.170 0.000 1.049 160 T CB 1.001 69.931 68.868 0.103 0.000 1.518 160 T HN 0.393 nan 8.240 nan 0.000 0.491 161 E N 1.232 121.475 120.200 0.072 0.000 2.714 161 E HA 0.396 4.748 4.350 0.004 0.000 0.219 161 E C -0.260 176.331 176.600 -0.015 0.000 0.979 161 E CA -0.084 56.345 56.400 0.049 0.000 1.092 161 E CB 0.510 30.255 29.700 0.076 0.000 1.049 161 E HN 0.450 nan 8.360 nan 0.000 0.487 162 N N 0.738 119.400 118.700 -0.063 0.000 2.687 162 N HA 0.022 4.764 4.740 0.004 0.000 0.275 162 N C 0.226 175.566 175.510 -0.283 0.000 1.789 162 N CA 0.056 52.969 53.050 -0.230 0.000 0.806 162 N CB 0.985 39.287 38.487 -0.307 0.000 1.256 162 N HN 0.136 nan 8.380 nan 0.000 0.500 163 E N 1.167 121.272 120.200 -0.159 0.000 2.153 163 E HA -0.213 4.140 4.350 0.004 0.000 0.194 163 E C 1.036 177.522 176.600 -0.190 0.000 0.988 163 E CA 1.640 57.977 56.400 -0.105 0.000 0.811 163 E CB 0.376 30.113 29.700 0.061 0.000 0.746 163 E HN 0.399 nan 8.360 nan 0.000 0.466 164 D N -0.508 119.736 120.400 -0.260 0.000 2.123 164 D HA -0.228 4.414 4.640 0.004 0.000 0.196 164 D C 1.431 177.524 176.300 -0.345 0.000 0.992 164 D CA 1.798 55.621 54.000 -0.296 0.000 0.833 164 D CB -0.882 39.713 40.800 -0.342 0.000 0.954 164 D HN 0.472 nan 8.370 nan 0.000 0.455 165 H N -1.060 117.777 119.070 -0.387 0.000 2.502 165 H HA 0.165 4.724 4.556 0.004 0.000 0.283 165 H C 1.875 176.902 175.328 -0.501 0.000 1.015 165 H CA 0.374 56.087 56.048 -0.558 0.000 1.298 165 H CB 0.264 29.398 29.762 -1.047 0.000 1.411 165 H HN 0.071 nan 8.280 nan 0.000 0.556 166 L N 0.969 121.964 121.223 -0.381 0.000 2.044 166 L HA -0.001 4.342 4.340 0.004 0.000 0.205 166 L C 2.429 179.081 176.870 -0.363 0.000 1.075 166 L CA 1.594 56.265 54.840 -0.283 0.000 0.747 166 L CB -0.838 41.027 42.059 -0.324 0.000 0.903 166 L HN 0.208 nan 8.230 nan 0.000 0.435 167 A N -0.027 122.545 122.820 -0.414 0.000 1.873 167 A HA -0.335 3.987 4.320 0.004 0.000 0.218 167 A C 2.375 179.893 177.584 -0.111 0.000 1.193 167 A CA 2.385 54.258 52.037 -0.273 0.000 0.629 167 A CB -0.831 18.139 19.000 -0.050 0.000 0.826 167 A HN 0.500 nan 8.150 nan 0.000 0.447 168 K N -0.138 120.217 120.400 -0.075 0.000 2.020 168 K HA -0.252 4.071 4.320 0.004 0.000 0.212 168 K C 1.946 178.544 176.600 -0.005 0.000 1.050 168 K CA 2.252 58.530 56.287 -0.015 0.000 0.929 168 K CB -0.329 32.181 32.500 0.015 0.000 0.714 168 K HN 0.394 nan 8.250 nan 0.000 0.443 169 E N 0.410 120.605 120.200 -0.009 0.000 2.085 169 E HA -0.117 4.235 4.350 0.004 0.000 0.194 169 E C 1.783 178.384 176.600 0.001 0.000 0.994 169 E CA 1.576 57.987 56.400 0.020 0.000 0.801 169 E CB -0.223 29.519 29.700 0.069 0.000 0.743 169 E HN 0.452 nan 8.360 nan 0.000 0.453 170 L N 0.475 121.671 121.223 -0.045 0.000 2.465 170 L HA -0.059 4.284 4.340 0.004 0.000 0.224 170 L C 2.071 178.959 176.870 0.030 0.000 1.145 170 L CA 0.621 55.450 54.840 -0.018 0.000 0.834 170 L CB -0.366 41.656 42.059 -0.061 0.000 0.944 170 L HN 0.190 nan 8.230 nan 0.000 0.451 171 E N 0.382 120.599 120.200 0.029 0.000 2.130 171 E HA -0.232 4.120 4.350 0.004 0.000 0.196 171 E C 0.577 177.212 176.600 0.059 0.000 0.998 171 E CA 1.280 57.709 56.400 0.048 0.000 0.806 171 E CB -0.007 29.717 29.700 0.040 0.000 0.738 171 E HN 0.443 nan 8.360 nan 0.000 0.459 172 D N 0.244 120.677 120.400 0.056 0.000 2.413 172 D HA -0.003 4.639 4.640 0.004 0.000 0.237 172 D C 1.190 177.543 176.300 0.088 0.000 1.171 172 D CA -0.021 54.022 54.000 0.072 0.000 0.839 172 D CB 0.209 41.047 40.800 0.063 0.000 0.950 172 D HN 0.060 nan 8.370 nan 0.000 0.499 173 L N 0.715 121.990 121.223 0.087 0.000 2.042 173 L HA -0.131 4.212 4.340 0.004 0.000 0.210 173 L C 1.132 178.113 176.870 0.185 0.000 1.076 173 L CA 1.698 56.596 54.840 0.098 0.000 0.749 173 L CB -0.257 41.840 42.059 0.063 0.000 0.893 173 L HN -0.063 nan 8.230 nan 0.000 0.432 174 N N -0.158 118.668 118.700 0.209 0.000 2.383 174 N HA 0.044 4.787 4.740 0.004 0.000 0.192 174 N C -0.403 175.233 175.510 0.210 0.000 1.141 174 N CA 0.360 53.575 53.050 0.275 0.000 0.851 174 N CB 0.050 38.673 38.487 0.227 0.000 0.976 174 N HN 0.476 nan 8.380 nan 0.000 0.465 175 K N -1.124 119.392 120.400 0.193 0.000 2.267 175 K HA 0.154 4.477 4.320 0.004 0.000 0.246 175 K C 0.290 177.046 176.600 0.260 0.000 0.954 175 K CA -0.805 55.606 56.287 0.206 0.000 0.824 175 K CB 1.856 34.448 32.500 0.152 0.000 1.167 175 K HN 0.029 nan 8.250 nan 0.000 0.431 176 W N 1.731 123.054 121.300 0.038 0.000 2.392 176 W HA -0.109 4.554 4.660 0.005 0.000 0.279 176 W C 1.115 177.654 176.519 0.034 0.000 1.225 176 W CA 1.747 59.106 57.345 0.024 0.000 1.233 176 W CB 0.277 29.732 29.460 -0.010 0.000 1.122 176 W HN 0.894 nan 8.180 nan 0.000 0.561 177 G N 0.706 109.613 108.800 0.177 0.000 2.920 177 G HA2 -0.034 3.928 3.960 0.004 0.000 0.208 177 G HA3 -0.034 3.928 3.960 0.004 0.000 0.208 177 G C 0.475 175.405 174.900 0.049 0.000 1.159 177 G CA -0.453 44.700 45.100 0.089 0.000 0.784 177 G HN 0.128 nan 8.290 nan 0.000 0.535 178 L N 0.560 121.809 121.223 0.043 0.000 2.529 178 L HA 0.096 4.439 4.340 0.004 0.000 0.287 178 L C -0.124 176.761 176.870 0.024 0.000 1.241 178 L CA -0.178 54.682 54.840 0.033 0.000 0.857 178 L CB 0.573 42.650 42.059 0.030 0.000 1.113 178 L HN 0.011 nan 8.230 nan 0.000 0.504 179 N N 4.416 123.137 118.700 0.035 0.000 2.609 179 N HA 0.071 4.813 4.740 0.004 0.000 0.234 179 N C 0.564 176.089 175.510 0.024 0.000 1.001 179 N CA -0.310 52.773 53.050 0.055 0.000 0.926 179 N CB 0.917 39.436 38.487 0.054 0.000 1.130 179 N HN 0.756 nan 8.380 nan 0.000 0.510 180 I N 3.392 123.948 120.570 -0.024 0.000 2.614 180 I HA -0.044 4.128 4.170 0.004 0.000 0.258 180 I C 1.057 177.007 176.117 -0.279 0.000 1.189 180 I CA 1.010 62.224 61.300 -0.142 0.000 1.462 180 I CB -0.206 37.700 38.000 -0.156 0.000 1.092 180 I HN 0.406 nan 8.210 nan 0.000 0.442 181 F N 0.447 120.298 119.950 -0.166 0.000 2.171 181 F HA -0.193 4.336 4.527 0.004 0.000 0.300 181 F C 2.314 177.980 175.800 -0.223 0.000 1.090 181 F CA 1.303 59.162 58.000 -0.235 0.000 1.293 181 F CB -0.843 37.975 39.000 -0.303 0.000 1.013 181 F HN 0.146 nan 8.300 nan 0.000 0.486 182 N N 0.195 118.885 118.700 -0.016 0.000 2.171 182 N HA -0.111 4.631 4.740 0.004 0.000 0.184 182 N C 2.137 177.584 175.510 -0.105 0.000 1.021 182 N CA 1.085 54.060 53.050 -0.125 0.000 0.854 182 N CB -0.782 37.704 38.487 -0.001 0.000 0.994 182 N HN 0.069 nan 8.380 nan 0.000 0.426 183 V N 1.761 121.659 119.914 -0.027 0.000 2.332 183 V HA -0.244 3.879 4.120 0.004 0.000 0.248 183 V C 2.404 178.465 176.094 -0.055 0.000 1.055 183 V CA 1.851 64.147 62.300 -0.008 0.000 1.038 183 V CB -1.025 30.781 31.823 -0.029 0.000 0.651 183 V HN 0.296 nan 8.190 nan 0.000 0.450 184 A N 0.637 123.386 122.820 -0.119 0.000 1.851 184 A HA -0.161 4.161 4.320 0.004 0.000 0.216 184 A C 2.440 179.936 177.584 -0.148 0.000 1.195 184 A CA 2.137 54.093 52.037 -0.133 0.000 0.622 184 A CB -1.410 17.482 19.000 -0.180 0.000 0.831 184 A HN 0.550 nan 8.150 nan 0.000 0.444 185 G N -2.520 106.138 108.800 -0.237 0.000 2.470 185 G HA2 -0.102 3.860 3.960 0.004 0.000 0.220 185 G HA3 -0.102 3.860 3.960 0.004 0.000 0.220 185 G C 0.898 175.579 174.900 -0.365 0.000 1.121 185 G CA 1.015 45.906 45.100 -0.349 0.000 0.766 185 G HN 0.562 nan 8.290 nan 0.000 0.553 186 Y N 0.509 120.751 120.300 -0.096 0.000 2.658 186 Y HA 0.316 4.869 4.550 0.004 0.000 0.276 186 Y C 1.498 177.331 175.900 -0.111 0.000 1.167 186 Y CA -0.605 57.430 58.100 -0.108 0.000 1.230 186 Y CB 0.237 38.655 38.460 -0.070 0.000 1.144 186 Y HN 0.209 nan 8.280 nan 0.000 0.529 187 S N -2.424 113.278 115.700 0.003 0.000 2.952 187 S HA 0.140 4.613 4.470 0.004 0.000 0.251 187 S C -0.196 174.450 174.600 0.075 0.000 1.021 187 S CA -0.325 57.899 58.200 0.039 0.000 1.067 187 S CB -0.544 62.680 63.200 0.040 0.000 1.002 187 S HN 0.453 nan 8.310 nan 0.000 0.574 188 H N 2.058 121.142 119.070 0.023 0.000 2.713 188 H HA -0.171 4.387 4.556 0.004 0.000 0.311 188 H C 0.399 175.717 175.328 -0.016 0.000 1.175 188 H CA 1.132 57.182 56.048 0.004 0.000 1.143 188 H CB -1.832 27.936 29.762 0.010 0.000 1.434 188 H HN 0.810 nan 8.280 nan 0.000 0.418 189 N N -0.142 118.569 118.700 0.019 0.000 2.696 189 N HA -0.205 4.537 4.740 0.004 0.000 0.256 189 N C -0.343 175.163 175.510 -0.007 0.000 1.031 189 N CA 0.851 53.893 53.050 -0.014 0.000 0.730 189 N CB -0.163 38.313 38.487 -0.019 0.000 0.894 189 N HN 0.301 nan 8.380 nan 0.000 0.544 190 R N 0.310 120.808 120.500 -0.003 0.000 2.834 190 R HA 0.301 4.644 4.340 0.004 0.000 0.362 190 R C -1.637 174.649 176.300 -0.024 0.000 1.147 190 R CA -1.516 54.578 56.100 -0.010 0.000 1.125 190 R CB 0.415 30.727 30.300 0.020 0.000 1.361 190 R HN 0.330 nan 8.270 nan 0.000 0.598 191 P HA -0.204 nan 4.420 nan 0.000 0.216 191 P C 1.198 178.461 177.300 -0.062 0.000 1.150 191 P CA 0.764 63.822 63.100 -0.070 0.000 0.837 191 P CB 0.487 32.109 31.700 -0.129 0.000 0.786 192 L N 0.047 121.214 121.223 -0.094 0.000 2.005 192 L HA -0.082 4.260 4.340 0.004 0.000 0.207 192 L C 2.398 179.243 176.870 -0.041 0.000 1.072 192 L CA 2.337 57.119 54.840 -0.096 0.000 0.744 192 L CB -1.766 40.193 42.059 -0.166 0.000 0.895 192 L HN -0.083 nan 8.230 nan 0.000 0.433 193 T N -1.212 113.311 114.554 -0.051 0.000 2.720 193 T HA -0.285 4.067 4.350 0.004 0.000 0.268 193 T C 2.060 176.811 174.700 0.084 0.000 1.037 193 T CA 1.643 63.716 62.100 -0.044 0.000 1.144 193 T CB -0.892 67.935 68.868 -0.068 0.000 0.864 193 T HN 0.655 nan 8.240 nan 0.000 0.444 194 C N 0.601 119.960 119.300 0.098 0.000 2.453 194 C HA 0.023 4.486 4.460 0.004 0.000 0.277 194 C C 2.515 177.632 174.990 0.211 0.000 1.262 194 C CA 0.290 59.417 59.018 0.182 0.000 1.718 194 C CB -1.290 26.518 27.740 0.115 0.000 2.031 194 C HN 0.509 nan 8.230 nan 0.000 0.480 195 I N 0.716 121.363 120.570 0.128 0.000 2.353 195 I HA -0.061 4.111 4.170 0.004 0.000 0.248 195 I C 2.333 178.566 176.117 0.193 0.000 1.119 195 I CA 1.561 62.931 61.300 0.117 0.000 1.417 195 I CB -0.367 37.661 38.000 0.047 0.000 1.078 195 I HN 0.273 nan 8.210 nan 0.000 0.421 196 M N -1.300 118.441 119.600 0.236 0.000 2.229 196 M HA -0.207 4.275 4.480 0.004 0.000 0.264 196 M C 2.236 178.901 176.300 0.609 0.000 1.063 196 M CA 1.519 57.057 55.300 0.397 0.000 1.114 196 M CB -1.230 31.518 32.600 0.247 0.000 1.387 196 M HN 0.297 nan 8.290 nan 0.000 0.420 197 Y N 1.091 121.632 120.300 0.402 0.000 2.242 197 Y HA -0.042 4.511 4.550 0.005 0.000 0.291 197 Y C 2.374 178.425 175.900 0.252 0.000 1.137 197 Y CA 1.327 59.686 58.100 0.432 0.000 1.181 197 Y CB -0.531 38.130 38.460 0.336 0.000 0.989 197 Y HN 0.174 nan 8.280 nan 0.000 0.527 198 A N 0.199 123.140 122.820 0.201 0.000 1.873 198 A HA -0.134 4.189 4.320 0.004 0.000 0.215 198 A C 2.369 179.970 177.584 0.029 0.000 1.186 198 A CA 1.758 53.834 52.037 0.065 0.000 0.616 198 A CB -1.089 17.981 19.000 0.117 0.000 0.823 198 A HN 0.474 nan 8.150 nan 0.000 0.442 199 I N -1.617 119.001 120.570 0.080 0.000 2.163 199 I HA -0.279 3.894 4.170 0.004 0.000 0.243 199 I C 2.289 178.428 176.117 0.037 0.000 1.085 199 I CA 1.499 62.773 61.300 -0.043 0.000 1.347 199 I CB -0.355 37.668 38.000 0.038 0.000 1.044 199 I HN 0.306 nan 8.210 nan 0.000 0.408 200 F N 1.030 120.944 119.950 -0.060 0.000 2.134 200 F HA -0.235 4.294 4.527 0.005 0.000 0.299 200 F C 2.705 178.414 175.800 -0.153 0.000 1.097 200 F CA 1.451 59.377 58.000 -0.124 0.000 1.264 200 F CB -0.776 38.010 39.000 -0.357 0.000 1.001 200 F HN 0.130 nan 8.300 nan 0.000 0.479 201 Q N -0.352 119.429 119.800 -0.032 0.000 2.079 201 Q HA -0.240 4.102 4.340 0.004 0.000 0.200 201 Q C 2.053 178.015 176.000 -0.063 0.000 0.974 201 Q CA 1.591 57.331 55.803 -0.106 0.000 0.840 201 Q CB -0.458 28.142 28.738 -0.230 0.000 0.898 201 Q HN 0.336 nan 8.270 nan 0.000 0.430 202 E N 1.727 121.895 120.200 -0.053 0.000 2.097 202 E HA -0.198 4.154 4.350 0.004 0.000 0.196 202 E C 1.352 177.953 176.600 0.002 0.000 1.000 202 E CA 1.433 57.818 56.400 -0.024 0.000 0.804 202 E CB 0.024 29.696 29.700 -0.046 0.000 0.740 202 E HN 0.171 nan 8.360 nan 0.000 0.454 203 R N 0.282 120.773 120.500 -0.015 0.000 2.335 203 R HA 0.042 4.385 4.340 0.004 0.000 0.223 203 R C -0.233 176.052 176.300 -0.026 0.000 0.940 203 R CA 0.596 56.695 56.100 -0.003 0.000 1.086 203 R CB 0.092 30.379 30.300 -0.022 0.000 1.073 203 R HN 0.169 nan 8.270 nan 0.000 0.504 204 D N 0.449 120.832 120.400 -0.028 0.000 2.737 204 D HA -0.227 4.416 4.640 0.004 0.000 0.233 204 D C 0.611 176.893 176.300 -0.029 0.000 1.155 204 D CA 0.738 54.719 54.000 -0.032 0.000 0.667 204 D CB -0.960 39.818 40.800 -0.037 0.000 1.060 204 D HN 0.350 nan 8.370 nan 0.000 0.427 205 L N -0.494 120.723 121.223 -0.010 0.000 2.131 205 L HA -0.059 4.283 4.340 0.004 0.000 0.206 205 L C 2.622 179.622 176.870 0.218 0.000 1.087 205 L CA 0.545 55.430 54.840 0.076 0.000 0.767 205 L CB -0.133 41.844 42.059 -0.135 0.000 0.917 205 L HN 0.164 nan 8.230 nan 0.000 0.441 206 L N -0.538 120.777 121.223 0.154 0.000 2.131 206 L HA -0.213 4.130 4.340 0.004 0.000 0.210 206 L C 2.551 179.474 176.870 0.089 0.000 1.092 206 L CA 1.259 56.171 54.840 0.121 0.000 0.759 206 L CB -0.570 41.502 42.059 0.022 0.000 0.903 206 L HN 0.213 nan 8.230 nan 0.000 0.435 207 K N -0.403 120.015 120.400 0.030 0.000 2.021 207 K HA -0.060 4.262 4.320 0.004 0.000 0.205 207 K C 2.155 178.718 176.600 -0.063 0.000 1.047 207 K CA 1.633 57.914 56.287 -0.010 0.000 0.943 207 K CB -0.373 32.108 32.500 -0.033 0.000 0.725 207 K HN 0.190 nan 8.250 nan 0.000 0.439 208 T N 0.816 115.278 114.554 -0.154 0.000 2.803 208 T HA -0.115 4.238 4.350 0.004 0.000 0.269 208 T C 0.949 175.333 174.700 -0.526 0.000 1.052 208 T CA 1.310 63.167 62.100 -0.406 0.000 1.136 208 T CB -0.117 68.384 68.868 -0.612 0.000 0.864 208 T HN 0.078 nan 8.240 nan 0.000 0.467 209 F N 0.454 120.430 119.950 0.043 0.000 2.698 209 F HA 0.437 4.967 4.527 0.005 0.000 0.304 209 F C 0.642 176.486 175.800 0.073 0.000 1.108 209 F CA -0.957 57.081 58.000 0.064 0.000 1.263 209 F CB -0.182 38.878 39.000 0.100 0.000 1.013 209 F HN -0.186 nan 8.300 nan 0.000 0.532 210 R N 1.361 121.954 120.500 0.156 0.000 3.092 210 R HA -0.192 4.151 4.340 0.004 0.000 0.245 210 R C -0.852 175.536 176.300 0.148 0.000 0.881 210 R CA 0.419 56.591 56.100 0.121 0.000 0.614 210 R CB -2.105 28.252 30.300 0.093 0.000 1.128 210 R HN 0.338 nan 8.270 nan 0.000 0.483 211 I N 0.820 121.486 120.570 0.160 0.000 2.362 211 I HA 0.127 4.299 4.170 0.004 0.000 0.289 211 I C 1.023 177.217 176.117 0.128 0.000 0.994 211 I CA -0.628 60.765 61.300 0.155 0.000 1.158 211 I CB 1.813 39.923 38.000 0.182 0.000 1.315 211 I HN 0.246 nan 8.210 nan 0.000 0.451 212 S N 3.752 119.524 115.700 0.120 0.000 2.572 212 S HA 0.115 4.587 4.470 0.004 0.000 0.279 212 S C 1.152 175.836 174.600 0.141 0.000 1.341 212 S CA -0.428 57.836 58.200 0.107 0.000 1.043 212 S CB 1.400 64.650 63.200 0.083 0.000 0.887 212 S HN 0.635 nan 8.310 nan 0.000 0.516 213 S N 1.349 117.130 115.700 0.134 0.000 2.374 213 S HA -0.172 4.300 4.470 0.004 0.000 0.227 213 S C 1.584 176.224 174.600 0.067 0.000 1.037 213 S CA 1.572 59.865 58.200 0.155 0.000 1.024 213 S CB -0.669 62.622 63.200 0.151 0.000 0.861 213 S HN 0.913 nan 8.310 nan 0.000 0.456 214 D N 0.509 120.927 120.400 0.031 0.000 2.084 214 D HA -0.103 4.539 4.640 0.004 0.000 0.196 214 D C 1.790 178.098 176.300 0.014 0.000 0.985 214 D CA 1.511 55.498 54.000 -0.021 0.000 0.826 214 D CB -0.156 40.605 40.800 -0.064 0.000 0.978 214 D HN 0.307 nan 8.370 nan 0.000 0.456 215 T N 0.557 115.153 114.554 0.069 0.000 2.624 215 T HA -0.220 4.133 4.350 0.004 0.000 0.268 215 T C 1.719 176.481 174.700 0.103 0.000 1.041 215 T CA 1.413 63.576 62.100 0.104 0.000 1.159 215 T CB -0.768 68.171 68.868 0.117 0.000 0.863 215 T HN 0.187 nan 8.240 nan 0.000 0.434 216 F N 1.570 121.502 119.950 -0.030 0.000 2.095 216 F HA -0.083 4.448 4.527 0.006 0.000 0.298 216 F C 2.022 177.775 175.800 -0.079 0.000 1.104 216 F CA 1.027 58.988 58.000 -0.065 0.000 1.232 216 F CB -0.298 38.664 39.000 -0.062 0.000 0.987 216 F HN 0.040 nan 8.300 nan 0.000 0.475 217 I N -0.280 120.222 120.570 -0.114 0.000 2.394 217 I HA -0.212 3.960 4.170 0.004 0.000 0.251 217 I C 2.248 178.254 176.117 -0.185 0.000 1.136 217 I CA 1.420 62.569 61.300 -0.252 0.000 1.425 217 I CB -1.967 35.870 38.000 -0.272 0.000 1.079 217 I HN 0.163 nan 8.210 nan 0.000 0.425 218 T N 0.436 114.932 114.554 -0.096 0.000 2.746 218 T HA -0.228 4.124 4.350 0.004 0.000 0.267 218 T C 1.869 176.531 174.700 -0.063 0.000 1.039 218 T CA 1.472 63.539 62.100 -0.054 0.000 1.142 218 T CB -0.501 68.377 68.868 0.016 0.000 0.866 218 T HN 0.335 nan 8.240 nan 0.000 0.444 219 Y N 1.445 121.634 120.300 -0.184 0.000 2.133 219 Y HA -0.104 4.449 4.550 0.006 0.000 0.287 219 Y C 2.350 178.098 175.900 -0.253 0.000 1.134 219 Y CA 1.232 59.209 58.100 -0.205 0.000 1.133 219 Y CB -0.286 38.032 38.460 -0.236 0.000 0.987 219 Y HN -0.024 nan 8.280 nan 0.000 0.502 220 M N -0.124 119.295 119.600 -0.302 0.000 2.108 220 M HA -0.290 4.192 4.480 0.004 0.000 0.261 220 M C 2.308 178.431 176.300 -0.296 0.000 1.066 220 M CA 1.820 56.892 55.300 -0.380 0.000 1.107 220 M CB -1.167 31.118 32.600 -0.525 0.000 1.356 220 M HN 0.487 nan 8.290 nan 0.000 0.406 221 M N -0.554 118.904 119.600 -0.237 0.000 2.108 221 M HA -0.210 4.272 4.480 0.004 0.000 0.261 221 M C 1.992 178.209 176.300 -0.139 0.000 1.066 221 M CA 1.969 57.176 55.300 -0.155 0.000 1.107 221 M CB -0.554 31.975 32.600 -0.120 0.000 1.356 221 M HN 0.301 nan 8.290 nan 0.000 0.406 222 T N 0.596 115.034 114.554 -0.192 0.000 2.812 222 T HA -0.118 4.235 4.350 0.004 0.000 0.264 222 T C 1.620 176.251 174.700 -0.115 0.000 1.042 222 T CA 1.082 63.105 62.100 -0.129 0.000 1.140 222 T CB -0.377 68.371 68.868 -0.199 0.000 0.870 222 T HN 0.254 nan 8.240 nan 0.000 0.445 223 L N 1.468 122.450 121.223 -0.401 0.000 2.012 223 L HA -0.070 4.272 4.340 0.004 0.000 0.210 223 L C 2.509 179.380 176.870 0.001 0.000 1.073 223 L CA 1.989 56.634 54.840 -0.324 0.000 0.748 223 L CB -0.625 41.133 42.059 -0.501 0.000 0.891 223 L HN 0.252 nan 8.230 nan 0.000 0.431 224 E N -0.689 119.500 120.200 -0.019 0.000 2.085 224 E HA -0.277 4.075 4.350 0.004 0.000 0.194 224 E C 1.743 178.400 176.600 0.094 0.000 0.994 224 E CA 1.620 58.059 56.400 0.066 0.000 0.801 224 E CB -0.108 29.570 29.700 -0.036 0.000 0.743 224 E HN 0.544 nan 8.360 nan 0.000 0.453 225 D N -0.559 119.855 120.400 0.025 0.000 2.228 225 D HA -0.167 4.476 4.640 0.004 0.000 0.203 225 D C 1.211 177.448 176.300 -0.104 0.000 0.988 225 D CA 1.160 55.136 54.000 -0.040 0.000 0.864 225 D CB -0.237 40.512 40.800 -0.086 0.000 0.928 225 D HN 0.409 nan 8.370 nan 0.000 0.469 226 H N -1.951 117.109 119.070 -0.017 0.000 2.539 226 H HA 0.126 4.685 4.556 0.004 0.000 0.267 226 H C -0.249 175.061 175.328 -0.029 0.000 0.982 226 H CA -0.007 56.015 56.048 -0.043 0.000 1.146 226 H CB -0.025 29.660 29.762 -0.127 0.000 1.382 226 H HN 0.132 nan 8.280 nan 0.000 0.577 227 Y N 1.083 121.457 120.300 0.123 0.000 2.359 227 Y HA 0.073 4.626 4.550 0.006 0.000 0.334 227 Y C 0.548 176.570 175.900 0.203 0.000 1.058 227 Y CA -0.320 57.864 58.100 0.140 0.000 1.244 227 Y CB 0.310 38.791 38.460 0.035 0.000 1.187 227 Y HN 0.243 nan 8.280 nan 0.000 0.510 228 H N 1.790 120.951 119.070 0.150 0.000 2.955 228 H HA 0.008 4.568 4.556 0.007 0.000 0.290 228 H C 0.998 176.376 175.328 0.083 0.000 1.047 228 H CA 0.207 56.309 56.048 0.090 0.000 1.484 228 H CB 0.975 30.796 29.762 0.099 0.000 1.501 228 H HN 0.816 nan 8.280 nan 0.000 0.521 229 S N 1.962 117.741 115.700 0.131 0.000 2.481 229 S HA -0.154 4.318 4.470 0.004 0.000 0.231 229 S C 1.179 175.821 174.600 0.070 0.000 0.996 229 S CA 0.902 59.149 58.200 0.078 0.000 0.942 229 S CB 0.061 63.279 63.200 0.031 0.000 0.768 229 S HN 0.741 nan 8.310 nan 0.000 0.520 230 D N 0.875 121.328 120.400 0.088 0.000 2.339 230 D HA 0.121 4.763 4.640 0.004 0.000 0.217 230 D C 0.132 176.491 176.300 0.098 0.000 1.050 230 D CA -0.184 53.860 54.000 0.073 0.000 0.856 230 D CB -0.194 40.639 40.800 0.055 0.000 0.922 230 D HN 0.314 nan 8.370 nan 0.000 0.518 231 V N 1.200 121.195 119.914 0.135 0.000 2.407 231 V HA 0.453 4.576 4.120 0.004 0.000 0.278 231 V C 1.421 177.562 176.094 0.079 0.000 1.037 231 V CA -0.256 62.118 62.300 0.125 0.000 0.900 231 V CB 1.282 33.207 31.823 0.170 0.000 0.983 231 V HN 0.200 nan 8.190 nan 0.000 0.459 232 A N 4.011 126.862 122.820 0.053 0.000 1.930 232 A HA -0.146 4.176 4.320 0.004 0.000 0.217 232 A C 1.734 179.340 177.584 0.037 0.000 1.175 232 A CA 1.788 53.842 52.037 0.027 0.000 0.627 232 A CB -0.270 18.728 19.000 -0.003 0.000 0.815 232 A HN 0.936 nan 8.150 nan 0.000 0.443 233 Y N -1.326 118.888 120.300 -0.143 0.000 2.576 233 Y HA 0.224 4.775 4.550 0.003 0.000 0.282 233 Y C 0.906 176.599 175.900 -0.344 0.000 1.139 233 Y CA 0.420 58.365 58.100 -0.258 0.000 1.265 233 Y CB 0.277 38.439 38.460 -0.496 0.000 1.376 233 Y HN 0.362 nan 8.280 nan 0.000 0.511 234 H N 1.946 120.972 119.070 -0.073 0.000 2.983 234 H HA 0.180 4.739 4.556 0.004 0.000 0.222 234 H C -0.574 174.766 175.328 0.019 0.000 1.828 234 H CA -0.150 55.805 56.048 -0.156 0.000 1.309 234 H CB -0.861 28.652 29.762 -0.415 0.000 1.644 234 H HN 0.433 nan 8.280 nan 0.000 0.561 235 N N -1.682 117.033 118.700 0.026 0.000 2.879 235 N HA 0.082 4.825 4.740 0.004 0.000 0.329 235 N C 1.236 176.634 175.510 -0.186 0.000 1.337 235 N CA -0.286 52.806 53.050 0.071 0.000 0.844 235 N CB 0.307 38.810 38.487 0.028 0.000 1.236 235 N HN 0.041 nan 8.380 nan 0.000 0.601 236 S N -1.122 114.442 115.700 -0.227 0.000 2.453 236 S HA -0.061 4.412 4.470 0.004 0.000 0.231 236 S C 1.590 175.974 174.600 -0.359 0.000 1.005 236 S CA 0.220 58.133 58.200 -0.477 0.000 0.949 236 S CB -0.551 62.498 63.200 -0.251 0.000 0.774 236 S HN 0.444 nan 8.310 nan 0.000 0.510 237 L N 1.927 123.012 121.223 -0.231 0.000 2.046 237 L HA -0.051 4.292 4.340 0.004 0.000 0.208 237 L C 2.472 179.260 176.870 -0.137 0.000 1.077 237 L CA 2.331 57.057 54.840 -0.190 0.000 0.747 237 L CB -1.101 40.829 42.059 -0.216 0.000 0.896 237 L HN 0.563 nan 8.230 nan 0.000 0.432 238 H N -0.679 118.198 119.070 -0.322 0.000 2.353 238 H HA -0.064 4.494 4.556 0.004 0.000 0.300 238 H C 2.033 177.131 175.328 -0.383 0.000 1.090 238 H CA 1.756 57.496 56.048 -0.512 0.000 1.327 238 H CB -0.145 29.166 29.762 -0.752 0.000 1.383 238 H HN 0.377 nan 8.280 nan 0.000 0.508 239 A N 0.853 123.347 122.820 -0.543 0.000 1.933 239 A HA -0.040 4.283 4.320 0.004 0.000 0.218 239 A C 2.622 179.998 177.584 -0.346 0.000 1.175 239 A CA 1.688 53.411 52.037 -0.523 0.000 0.628 239 A CB -1.317 17.181 19.000 -0.836 0.000 0.814 239 A HN 0.632 nan 8.150 nan 0.000 0.444 240 A N 0.003 122.637 122.820 -0.309 0.000 1.902 240 A HA -0.186 4.136 4.320 0.004 0.000 0.217 240 A C 1.862 179.344 177.584 -0.171 0.000 1.181 240 A CA 2.146 54.072 52.037 -0.185 0.000 0.623 240 A CB -0.652 18.257 19.000 -0.152 0.000 0.818 240 A HN 0.536 nan 8.150 nan 0.000 0.443 241 D N -0.332 119.930 120.400 -0.230 0.000 2.097 241 D HA -0.124 4.518 4.640 0.004 0.000 0.195 241 D C 1.780 177.907 176.300 -0.287 0.000 0.989 241 D CA 1.703 55.561 54.000 -0.237 0.000 0.827 241 D CB -0.157 40.451 40.800 -0.321 0.000 0.966 241 D HN 0.151 nan 8.370 nan 0.000 0.456 242 V N 0.657 120.349 119.914 -0.371 0.000 2.427 242 V HA -0.122 4.001 4.120 0.004 0.000 0.248 242 V C 2.565 178.561 176.094 -0.164 0.000 1.051 242 V CA 1.534 63.647 62.300 -0.312 0.000 1.048 242 V CB -0.841 30.740 31.823 -0.404 0.000 0.666 242 V HN 0.327 nan 8.190 nan 0.000 0.456 243 A N -0.590 122.166 122.820 -0.107 0.000 1.858 243 A HA -0.281 4.042 4.320 0.004 0.000 0.216 243 A C 2.269 179.880 177.584 0.045 0.000 1.190 243 A CA 1.967 54.008 52.037 0.006 0.000 0.617 243 A CB -0.610 18.419 19.000 0.048 0.000 0.827 243 A HN 0.479 nan 8.150 nan 0.000 0.443 244 Q N 0.146 119.949 119.800 0.006 0.000 2.170 244 Q HA -0.129 4.213 4.340 0.004 0.000 0.203 244 Q C 2.190 178.229 176.000 0.066 0.000 0.976 244 Q CA 1.902 57.737 55.803 0.054 0.000 0.858 244 Q CB -0.220 28.520 28.738 0.004 0.000 0.907 244 Q HN 0.607 nan 8.270 nan 0.000 0.433 245 S N -0.075 115.589 115.700 -0.060 0.000 2.368 245 S HA -0.084 4.389 4.470 0.004 0.000 0.224 245 S C 1.952 176.641 174.600 0.149 0.000 1.029 245 S CA 1.528 59.681 58.200 -0.078 0.000 0.988 245 S CB -0.305 62.732 63.200 -0.272 0.000 0.838 245 S HN 0.468 nan 8.310 nan 0.000 0.462 246 T N 0.907 115.505 114.554 0.074 0.000 2.746 246 T HA -0.159 4.193 4.350 0.004 0.000 0.267 246 T C 1.701 176.477 174.700 0.126 0.000 1.039 246 T CA 1.779 63.923 62.100 0.072 0.000 1.142 246 T CB -0.520 68.359 68.868 0.018 0.000 0.866 246 T HN 0.597 nan 8.240 nan 0.000 0.444 247 H N 1.204 120.320 119.070 0.077 0.000 2.319 247 H HA -0.077 4.481 4.556 0.004 0.000 0.297 247 H C 1.961 177.370 175.328 0.136 0.000 1.097 247 H CA 1.745 57.847 56.048 0.089 0.000 1.285 247 H CB -0.659 29.155 29.762 0.087 0.000 1.368 247 H HN 0.159 nan 8.280 nan 0.000 0.495 248 V N 0.628 120.583 119.914 0.069 0.000 2.358 248 V HA -0.214 3.909 4.120 0.004 0.000 0.246 248 V C 2.802 178.961 176.094 0.108 0.000 1.047 248 V CA 1.704 64.049 62.300 0.075 0.000 1.035 248 V CB -0.661 31.409 31.823 0.412 0.000 0.658 248 V HN 0.402 nan 8.190 nan 0.000 0.452 249 L N -0.618 120.730 121.223 0.209 0.000 2.042 249 L HA -0.219 4.123 4.340 0.004 0.000 0.210 249 L C 2.438 179.412 176.870 0.173 0.000 1.076 249 L CA 1.565 56.515 54.840 0.183 0.000 0.749 249 L CB -0.614 41.512 42.059 0.111 0.000 0.893 249 L HN 0.301 nan 8.230 nan 0.000 0.432 250 L N -0.880 120.397 121.223 0.091 0.000 2.187 250 L HA -0.213 4.130 4.340 0.004 0.000 0.213 250 L C 2.355 179.277 176.870 0.087 0.000 1.100 250 L CA 0.939 55.833 54.840 0.091 0.000 0.765 250 L CB -0.347 41.727 42.059 0.024 0.000 0.904 250 L HN 0.163 nan 8.230 nan 0.000 0.437 251 S N -1.750 113.948 115.700 -0.003 0.000 2.593 251 S HA -0.035 4.437 4.470 0.004 0.000 0.217 251 S C 0.979 175.602 174.600 0.039 0.000 0.966 251 S CA 0.073 58.268 58.200 -0.009 0.000 0.914 251 S CB -0.234 62.911 63.200 -0.092 0.000 0.776 251 S HN 0.407 nan 8.310 nan 0.000 0.523 252 T N 3.032 117.636 114.554 0.083 0.000 2.946 252 T HA 0.063 4.415 4.350 0.004 0.000 0.311 252 T C -1.803 172.921 174.700 0.040 0.000 1.063 252 T CA -1.242 60.901 62.100 0.072 0.000 1.139 252 T CB 0.713 69.659 68.868 0.131 0.000 0.994 252 T HN 0.012 nan 8.240 nan 0.000 0.547 253 P HA 0.045 nan 4.420 nan 0.000 0.218 253 P C 1.188 178.472 177.300 -0.027 0.000 1.149 253 P CA 0.933 64.029 63.100 -0.007 0.000 0.817 253 P CB -0.046 31.646 31.700 -0.014 0.000 0.785 254 A N -0.839 121.954 122.820 -0.046 0.000 2.125 254 A HA -0.093 4.230 4.320 0.004 0.000 0.219 254 A C 1.782 179.315 177.584 -0.085 0.000 1.156 254 A CA 1.174 53.162 52.037 -0.082 0.000 0.671 254 A CB -1.341 17.581 19.000 -0.129 0.000 0.794 254 A HN 0.191 nan 8.150 nan 0.000 0.459 255 L N -0.628 120.573 121.223 -0.037 0.000 2.728 255 L HA 0.143 4.486 4.340 0.004 0.000 0.238 255 L C 0.034 176.882 176.870 -0.036 0.000 1.143 255 L CA -0.451 54.367 54.840 -0.037 0.000 0.937 255 L CB -0.258 41.885 42.059 0.140 0.000 1.225 255 L HN 0.161 nan 8.230 nan 0.000 0.507 256 D N 1.713 122.097 120.400 -0.026 0.000 2.662 256 D HA 0.092 4.735 4.640 0.004 0.000 0.237 256 D C 1.272 177.548 176.300 -0.040 0.000 1.154 256 D CA 1.079 55.070 54.000 -0.015 0.000 0.861 256 D CB 0.662 41.450 40.800 -0.020 0.000 1.146 256 D HN 0.331 nan 8.370 nan 0.000 0.518 257 A N 2.477 125.291 122.820 -0.010 0.000 2.910 257 A HA -0.255 4.067 4.320 0.004 0.000 0.267 257 A C 1.792 179.326 177.584 -0.085 0.000 1.310 257 A CA 1.144 53.169 52.037 -0.020 0.000 0.934 257 A CB -1.872 17.115 19.000 -0.022 0.000 1.057 257 A HN 0.491 nan 8.150 nan 0.000 0.742 258 V N -1.743 118.053 119.914 -0.197 0.000 2.453 258 V HA 0.009 4.131 4.120 0.004 0.000 0.247 258 V C 1.206 177.014 176.094 -0.477 0.000 1.048 258 V CA 1.955 64.000 62.300 -0.424 0.000 1.049 258 V CB -0.476 30.914 31.823 -0.721 0.000 0.672 258 V HN 0.538 nan 8.190 nan 0.000 0.457 259 F N 0.343 120.309 119.950 0.026 0.000 2.432 259 F HA 0.477 5.006 4.527 0.005 0.000 0.329 259 F C 1.012 176.840 175.800 0.046 0.000 1.076 259 F CA -1.056 56.969 58.000 0.042 0.000 1.018 259 F CB 0.663 39.693 39.000 0.051 0.000 1.201 259 F HN -0.084 nan 8.300 nan 0.000 0.489 260 T N -2.274 112.436 114.554 0.260 0.000 2.766 260 T HA 0.099 4.452 4.350 0.004 0.000 0.295 260 T C 0.661 175.472 174.700 0.185 0.000 1.024 260 T CA -0.661 61.543 62.100 0.174 0.000 1.018 260 T CB 0.718 69.677 68.868 0.151 0.000 1.002 260 T HN 0.476 nan 8.240 nan 0.000 0.532 261 D N -0.227 120.268 120.400 0.159 0.000 2.178 261 D HA -0.052 4.590 4.640 0.004 0.000 0.201 261 D C 1.847 178.351 176.300 0.339 0.000 0.980 261 D CA 0.547 54.670 54.000 0.205 0.000 0.842 261 D CB -0.262 40.599 40.800 0.100 0.000 0.948 261 D HN 0.401 nan 8.370 nan 0.000 0.472 262 L N 1.279 122.682 121.223 0.301 0.000 2.027 262 L HA -0.128 4.214 4.340 0.004 0.000 0.206 262 L C 1.911 178.816 176.870 0.058 0.000 1.074 262 L CA 1.722 56.665 54.840 0.172 0.000 0.745 262 L CB -0.394 41.737 42.059 0.120 0.000 0.898 262 L HN -0.069 nan 8.230 nan 0.000 0.433 263 E N -0.378 119.886 120.200 0.107 0.000 2.085 263 E HA -0.253 4.099 4.350 0.004 0.000 0.194 263 E C 2.255 178.854 176.600 -0.001 0.000 0.994 263 E CA 1.739 58.181 56.400 0.069 0.000 0.801 263 E CB -0.289 29.501 29.700 0.150 0.000 0.743 263 E HN 0.537 nan 8.360 nan 0.000 0.453 264 I N 0.687 121.283 120.570 0.043 0.000 2.163 264 I HA -0.277 3.895 4.170 0.004 0.000 0.243 264 I C 2.425 178.538 176.117 -0.008 0.000 1.085 264 I CA 0.679 61.985 61.300 0.009 0.000 1.347 264 I CB -0.177 37.861 38.000 0.064 0.000 1.044 264 I HN 0.140 nan 8.210 nan 0.000 0.408 265 L N 1.117 122.336 121.223 -0.007 0.000 1.989 265 L HA -0.211 4.132 4.340 0.004 0.000 0.211 265 L C 2.568 179.460 176.870 0.037 0.000 1.071 265 L CA 2.313 57.112 54.840 -0.068 0.000 0.749 265 L CB -0.904 40.974 42.059 -0.303 0.000 0.890 265 L HN 0.216 nan 8.230 nan 0.000 0.431 266 A N -0.499 122.318 122.820 -0.005 0.000 1.908 266 A HA -0.174 4.148 4.320 0.004 0.000 0.218 266 A C 2.435 180.121 177.584 0.170 0.000 1.181 266 A CA 2.232 54.325 52.037 0.093 0.000 0.627 266 A CB -1.276 17.752 19.000 0.047 0.000 0.818 266 A HN 0.640 nan 8.150 nan 0.000 0.445 267 A N -0.423 122.440 122.820 0.072 0.000 1.929 267 A HA 0.027 4.349 4.320 0.004 0.000 0.216 267 A C 2.098 179.740 177.584 0.096 0.000 1.176 267 A CA 1.370 53.430 52.037 0.038 0.000 0.628 267 A CB -0.506 18.448 19.000 -0.076 0.000 0.816 267 A HN 0.497 nan 8.150 nan 0.000 0.444 268 I N -1.962 118.691 120.570 0.138 0.000 2.353 268 I HA -0.161 4.011 4.170 0.004 0.000 0.248 268 I C 2.309 178.624 176.117 0.329 0.000 1.119 268 I CA 1.176 62.599 61.300 0.205 0.000 1.417 268 I CB -0.275 37.834 38.000 0.182 0.000 1.078 268 I HN 0.436 nan 8.210 nan 0.000 0.421 269 F N 1.951 122.047 119.950 0.242 0.000 2.113 269 F HA -0.147 4.383 4.527 0.004 0.000 0.297 269 F C 2.536 178.442 175.800 0.176 0.000 1.103 269 F CA 1.321 59.479 58.000 0.264 0.000 1.248 269 F CB -0.401 38.793 39.000 0.323 0.000 0.999 269 F HN -0.015 nan 8.300 nan 0.000 0.475 270 A N 0.830 123.778 122.820 0.213 0.000 1.884 270 A HA -0.225 4.097 4.320 0.004 0.000 0.219 270 A C 2.449 180.066 177.584 0.055 0.000 1.197 270 A CA 2.444 54.535 52.037 0.091 0.000 0.637 270 A CB -1.736 17.353 19.000 0.149 0.000 0.827 270 A HN 0.569 nan 8.150 nan 0.000 0.450 271 A N -0.413 122.442 122.820 0.058 0.000 1.908 271 A HA 0.082 4.404 4.320 0.004 0.000 0.218 271 A C 2.512 180.179 177.584 0.139 0.000 1.181 271 A CA 2.464 54.523 52.037 0.038 0.000 0.627 271 A CB -1.044 17.951 19.000 -0.008 0.000 0.818 271 A HN 1.211 nan 8.150 nan 0.000 0.445 272 A N 0.153 123.002 122.820 0.048 0.000 1.969 272 A HA 0.017 4.339 4.320 0.004 0.000 0.218 272 A C 2.028 179.604 177.584 -0.013 0.000 1.169 272 A CA 1.420 53.459 52.037 0.002 0.000 0.635 272 A CB -0.633 18.376 19.000 0.016 0.000 0.810 272 A HN 1.062 nan 8.150 nan 0.000 0.445 273 I N -3.018 117.472 120.570 -0.133 0.000 3.883 273 I HA 0.046 4.218 4.170 0.004 0.000 0.326 273 I C 1.926 178.004 176.117 -0.065 0.000 1.283 273 I CA 0.708 61.919 61.300 -0.148 0.000 1.161 273 I CB -0.545 37.203 38.000 -0.420 0.000 1.012 273 I HN 0.481 nan 8.210 nan 0.000 0.421 274 H N 0.508 119.552 119.070 -0.043 0.000 2.489 274 H HA -0.093 4.467 4.556 0.006 0.000 0.293 274 H C 0.128 175.312 175.328 -0.240 0.000 1.066 274 H CA 1.351 57.378 56.048 -0.035 0.000 1.305 274 H CB -0.243 29.525 29.762 0.011 0.000 1.386 274 H HN 0.403 nan 8.280 nan 0.000 0.551 275 D N 1.161 121.066 120.400 -0.824 0.000 2.535 275 D HA 0.126 4.768 4.640 0.004 0.000 0.229 275 D C -0.045 175.847 176.300 -0.679 0.000 1.238 275 D CA -0.281 53.128 54.000 -0.985 0.000 0.824 275 D CB 0.874 41.488 40.800 -0.310 0.000 1.045 275 D HN 0.109 nan 8.370 nan 0.000 0.500 276 V N 1.491 121.006 119.914 -0.664 0.000 2.673 276 V HA -0.018 4.105 4.120 0.004 0.000 0.303 276 V C 0.680 176.563 176.094 -0.352 0.000 1.046 276 V CA 0.663 62.349 62.300 -1.023 0.000 1.126 276 V CB 0.815 32.207 31.823 -0.719 0.000 0.934 276 V HN 0.329 nan 8.190 nan 0.000 0.487 277 D N 3.148 123.326 120.400 -0.370 0.000 2.870 277 D HA -0.221 4.421 4.640 0.004 0.000 0.228 277 D C 0.126 176.375 176.300 -0.084 0.000 1.147 277 D CA 1.191 55.176 54.000 -0.024 0.000 0.757 277 D CB -1.493 39.406 40.800 0.165 0.000 1.091 277 D HN 0.865 nan 8.370 nan 0.000 0.429 278 H N 0.046 118.997 119.070 -0.199 0.000 2.886 278 H HA 0.166 4.724 4.556 0.004 0.000 0.329 278 H C -1.581 173.506 175.328 -0.402 0.000 1.044 278 H CA -0.450 55.545 56.048 -0.089 0.000 1.456 278 H CB 1.289 31.033 29.762 -0.030 0.000 1.464 278 H HN 0.117 nan 8.280 nan 0.000 0.573 279 P HA 0.109 nan 4.420 nan 0.000 0.255 279 P C 0.578 177.953 177.300 0.125 0.000 1.248 279 P CA 0.935 63.995 63.100 -0.068 0.000 0.807 279 P CB 0.451 32.142 31.700 -0.016 0.000 1.150 280 G N -0.046 108.995 108.800 0.402 0.000 2.136 280 G HA2 -0.159 3.803 3.960 0.004 0.000 0.242 280 G HA3 -0.159 3.803 3.960 0.004 0.000 0.242 280 G C 0.034 175.039 174.900 0.175 0.000 0.989 280 G CA 0.148 45.420 45.100 0.286 0.000 0.682 280 G HN 0.540 nan 8.290 nan 0.000 0.522 281 V N -2.440 117.558 119.914 0.140 0.000 3.040 281 V HA 0.960 5.082 4.120 0.004 0.000 0.312 281 V C 0.521 176.682 176.094 0.110 0.000 1.115 281 V CA -0.193 62.094 62.300 -0.021 0.000 0.998 281 V CB 1.567 33.155 31.823 -0.393 0.000 1.042 281 V HN 1.409 nan 8.190 nan 0.000 0.433 282 S N 1.345 117.124 115.700 0.131 0.000 2.632 282 S HA 0.292 4.764 4.470 0.004 0.000 0.267 282 S C 0.809 175.494 174.600 0.141 0.000 1.276 282 S CA -0.105 58.189 58.200 0.157 0.000 0.998 282 S CB 0.648 63.930 63.200 0.137 0.000 0.953 282 S HN 0.814 nan 8.310 nan 0.000 0.547 283 N N 1.141 119.902 118.700 0.101 0.000 2.037 283 N HA -0.203 4.539 4.740 0.004 0.000 0.196 283 N C 1.721 177.282 175.510 0.086 0.000 1.034 283 N CA 1.955 55.050 53.050 0.075 0.000 0.861 283 N CB -0.850 37.678 38.487 0.069 0.000 1.039 283 N HN 0.812 nan 8.380 nan 0.000 0.427 284 Q N 0.009 119.863 119.800 0.090 0.000 2.124 284 Q HA -0.033 4.310 4.340 0.004 0.000 0.202 284 Q C 1.886 177.933 176.000 0.079 0.000 0.977 284 Q CA 1.107 56.949 55.803 0.064 0.000 0.850 284 Q CB -0.592 28.172 28.738 0.043 0.000 0.901 284 Q HN 0.425 nan 8.270 nan 0.000 0.429 285 F N -0.244 119.706 119.950 0.000 0.000 2.126 285 F HA -0.162 4.363 4.527 -0.002 0.000 0.299 285 F C 1.486 177.285 175.800 -0.001 0.000 1.096 285 F CA 1.353 59.355 58.000 0.003 0.000 1.255 285 F CB -0.064 38.946 39.000 0.017 0.000 0.997 285 F HN 0.114 nan 8.300 nan 0.000 0.479 286 L N -0.282 121.046 121.223 0.175 0.000 2.109 286 L HA -0.182 4.160 4.340 0.004 0.000 0.207 286 L C 2.372 179.220 176.870 -0.037 0.000 1.086 286 L CA 1.089 55.977 54.840 0.079 0.000 0.760 286 L CB -0.544 41.568 42.059 0.087 0.000 0.910 286 L HN 0.161 nan 8.230 nan 0.000 0.437 287 I N -0.085 120.472 120.570 -0.022 0.000 2.202 287 I HA -0.269 3.904 4.170 0.004 0.000 0.242 287 I C 2.005 178.072 176.117 -0.083 0.000 1.091 287 I CA 1.097 62.376 61.300 -0.036 0.000 1.368 287 I CB -0.403 37.592 38.000 -0.008 0.000 1.058 287 I HN 0.318 nan 8.210 nan 0.000 0.410 288 N N 0.317 118.942 118.700 -0.125 0.000 2.381 288 N HA -0.101 4.641 4.740 0.004 0.000 0.182 288 N C 1.599 176.979 175.510 -0.217 0.000 1.025 288 N CA 1.715 54.671 53.050 -0.156 0.000 0.888 288 N CB -0.383 38.002 38.487 -0.169 0.000 0.965 288 N HN 0.465 nan 8.380 nan 0.000 0.438 289 T N -2.386 111.987 114.554 -0.302 0.000 3.145 289 T HA 0.149 4.502 4.350 0.004 0.000 0.255 289 T C 0.248 174.858 174.700 -0.150 0.000 1.039 289 T CA -0.474 61.456 62.100 -0.283 0.000 0.928 289 T CB -0.115 68.479 68.868 -0.456 0.000 1.029 289 T HN -0.023 nan 8.240 nan 0.000 0.554 290 N N 1.865 120.498 118.700 -0.112 0.000 2.725 290 N HA -0.156 4.586 4.740 0.004 0.000 0.251 290 N C 0.028 175.505 175.510 -0.055 0.000 1.031 290 N CA 0.976 53.984 53.050 -0.069 0.000 0.720 290 N CB -1.535 36.916 38.487 -0.059 0.000 0.930 290 N HN 0.739 nan 8.380 nan 0.000 0.543 291 S N -0.095 115.575 115.700 -0.049 0.000 2.573 291 S HA 0.018 4.491 4.470 0.004 0.000 0.277 291 S C 1.581 176.156 174.600 -0.041 0.000 1.346 291 S CA 0.043 58.225 58.200 -0.030 0.000 1.034 291 S CB 0.861 64.056 63.200 -0.008 0.000 0.879 291 S HN 0.289 nan 8.310 nan 0.000 0.528 292 E N 2.933 123.105 120.200 -0.047 0.000 2.118 292 E HA -0.180 4.172 4.350 0.004 0.000 0.195 292 E C 1.944 178.488 176.600 -0.095 0.000 0.992 292 E CA 1.306 57.666 56.400 -0.066 0.000 0.804 292 E CB -0.415 29.247 29.700 -0.063 0.000 0.741 292 E HN 0.678 nan 8.360 nan 0.000 0.458 293 L N 0.852 122.021 121.223 -0.089 0.000 2.046 293 L HA -0.162 4.180 4.340 0.004 0.000 0.208 293 L C 2.696 179.571 176.870 0.008 0.000 1.077 293 L CA 1.062 55.861 54.840 -0.068 0.000 0.747 293 L CB -0.544 41.462 42.059 -0.088 0.000 0.896 293 L HN 0.152 nan 8.230 nan 0.000 0.432 294 A N 0.078 122.899 122.820 0.002 0.000 1.930 294 A HA -0.122 4.201 4.320 0.004 0.000 0.217 294 A C 2.254 179.835 177.584 -0.005 0.000 1.175 294 A CA 1.211 53.263 52.037 0.025 0.000 0.627 294 A CB -0.587 18.416 19.000 0.005 0.000 0.815 294 A HN 0.342 nan 8.150 nan 0.000 0.443 295 L N -1.464 119.730 121.223 -0.047 0.000 2.046 295 L HA -0.166 4.176 4.340 0.004 0.000 0.208 295 L C 2.816 179.623 176.870 -0.105 0.000 1.077 295 L CA 1.702 56.505 54.840 -0.062 0.000 0.747 295 L CB -0.417 41.604 42.059 -0.064 0.000 0.896 295 L HN 0.487 nan 8.230 nan 0.000 0.432 296 M N -1.205 118.273 119.600 -0.203 0.000 2.159 296 M HA -0.209 4.273 4.480 0.004 0.000 0.263 296 M C 0.878 176.897 176.300 -0.468 0.000 1.063 296 M CA 1.815 56.881 55.300 -0.389 0.000 1.110 296 M CB 0.168 32.394 32.600 -0.622 0.000 1.374 296 M HN 0.145 nan 8.290 nan 0.000 0.411 297 Y N 0.257 120.554 120.300 -0.006 0.000 2.681 297 Y HA 0.289 4.841 4.550 0.004 0.000 0.267 297 Y C 0.366 176.266 175.900 0.001 0.000 1.166 297 Y CA -0.909 57.191 58.100 0.001 0.000 1.209 297 Y CB -0.549 37.912 38.460 0.001 0.000 1.161 297 Y HN 0.306 nan 8.280 nan 0.000 0.534 298 N N 0.868 119.616 118.700 0.081 0.000 2.708 298 N HA -0.261 4.482 4.740 0.004 0.000 0.249 298 N C -0.610 174.938 175.510 0.063 0.000 1.097 298 N CA 1.494 54.579 53.050 0.057 0.000 0.710 298 N CB -1.042 37.478 38.487 0.056 0.000 1.032 298 N HN 0.500 nan 8.380 nan 0.000 0.551 299 D N -1.698 118.745 120.400 0.072 0.000 3.079 299 D HA -0.214 4.429 4.640 0.004 0.000 0.214 299 D C 0.158 176.496 176.300 0.063 0.000 1.145 299 D CA 1.905 55.940 54.000 0.058 0.000 0.958 299 D CB -1.019 39.802 40.800 0.035 0.000 1.117 299 D HN 0.835 nan 8.370 nan 0.000 0.416 300 E N 0.096 120.344 120.200 0.080 0.000 2.113 300 E HA 0.535 4.888 4.350 0.004 0.000 0.273 300 E C -0.205 176.418 176.600 0.038 0.000 0.924 300 E CA -0.410 56.026 56.400 0.061 0.000 0.764 300 E CB 0.968 30.705 29.700 0.062 0.000 1.104 300 E HN 0.001 nan 8.360 nan 0.000 0.406 301 S N 2.670 118.386 115.700 0.027 0.000 3.477 301 S HA -0.172 4.300 4.470 0.004 0.000 0.371 301 S C 1.104 175.663 174.600 -0.067 0.000 0.965 301 S CA 0.488 58.688 58.200 -0.000 0.000 1.239 301 S CB -1.591 61.606 63.200 -0.005 0.000 0.918 301 S HN 0.495 nan 8.310 nan 0.000 0.498 302 V N 0.717 120.617 119.914 -0.023 0.000 2.233 302 V HA -0.237 3.885 4.120 0.004 0.000 0.247 302 V C 2.254 178.260 176.094 -0.147 0.000 1.050 302 V CA 2.417 64.709 62.300 -0.014 0.000 1.010 302 V CB -0.452 31.403 31.823 0.053 0.000 0.637 302 V HN 0.690 nan 8.190 nan 0.000 0.444 303 L N -0.533 120.590 121.223 -0.167 0.000 2.046 303 L HA -0.187 4.155 4.340 0.004 0.000 0.208 303 L C 2.638 179.143 176.870 -0.608 0.000 1.077 303 L CA 1.510 56.121 54.840 -0.381 0.000 0.747 303 L CB -0.528 41.329 42.059 -0.337 0.000 0.896 303 L HN 0.347 nan 8.230 nan 0.000 0.432 304 E N -0.016 120.049 120.200 -0.225 0.000 2.077 304 E HA -0.180 4.173 4.350 0.004 0.000 0.193 304 E C 1.961 178.465 176.600 -0.161 0.000 0.989 304 E CA 0.932 57.317 56.400 -0.025 0.000 0.800 304 E CB -0.230 29.526 29.700 0.094 0.000 0.746 304 E HN 0.370 nan 8.360 nan 0.000 0.452 305 N N 0.114 118.605 118.700 -0.347 0.000 2.104 305 N HA -0.208 4.534 4.740 0.004 0.000 0.190 305 N C 1.828 177.035 175.510 -0.506 0.000 1.024 305 N CA 1.424 54.119 53.050 -0.592 0.000 0.853 305 N CB -0.369 37.364 38.487 -1.258 0.000 1.008 305 N HN 0.287 nan 8.380 nan 0.000 0.424 306 H N 0.874 119.607 119.070 -0.562 0.000 2.387 306 H HA -0.056 4.503 4.556 0.004 0.000 0.299 306 H C 1.802 177.048 175.328 -0.137 0.000 1.090 306 H CA 1.679 57.600 56.048 -0.211 0.000 1.332 306 H CB -0.084 29.575 29.762 -0.173 0.000 1.386 306 H HN 0.316 nan 8.280 nan 0.000 0.516 307 H N -0.139 118.860 119.070 -0.119 0.000 2.387 307 H HA -0.102 4.456 4.556 0.003 0.000 0.299 307 H C 2.555 177.830 175.328 -0.089 0.000 1.090 307 H CA 1.433 57.388 56.048 -0.155 0.000 1.332 307 H CB -0.458 29.266 29.762 -0.063 0.000 1.386 307 H HN 0.362 nan 8.280 nan 0.000 0.516 308 L N 0.242 121.528 121.223 0.105 0.000 1.976 308 L HA -0.135 4.208 4.340 0.004 0.000 0.209 308 L C 2.965 179.987 176.870 0.253 0.000 1.071 308 L CA 1.106 56.085 54.840 0.232 0.000 0.746 308 L CB -0.641 41.542 42.059 0.208 0.000 0.890 308 L HN 0.206 nan 8.230 nan 0.000 0.432 309 A N -0.219 122.674 122.820 0.122 0.000 1.873 309 A HA -0.210 4.112 4.320 0.004 0.000 0.218 309 A C 2.343 179.976 177.584 0.082 0.000 1.193 309 A CA 2.356 54.476 52.037 0.139 0.000 0.629 309 A CB -1.080 18.022 19.000 0.170 0.000 0.826 309 A HN 0.207 nan 8.150 nan 0.000 0.447 310 V N -0.168 119.691 119.914 -0.092 0.000 2.261 310 V HA -0.183 3.940 4.120 0.004 0.000 0.246 310 V C 2.875 178.913 176.094 -0.093 0.000 1.047 310 V CA 2.072 64.279 62.300 -0.156 0.000 1.015 310 V CB -1.635 29.992 31.823 -0.327 0.000 0.642 310 V HN 0.638 nan 8.190 nan 0.000 0.446 311 G N -0.861 107.895 108.800 -0.073 0.000 2.469 311 G HA2 -0.276 3.686 3.960 0.004 0.000 0.219 311 G HA3 -0.276 3.686 3.960 0.004 0.000 0.219 311 G C 1.496 176.418 174.900 0.037 0.000 1.150 311 G CA 1.083 46.128 45.100 -0.091 0.000 0.763 311 G HN 0.451 nan 8.290 nan 0.000 0.561 312 F N 0.904 120.970 119.950 0.192 0.000 2.187 312 F HA 0.125 4.654 4.527 0.003 0.000 0.295 312 F C 2.567 178.451 175.800 0.140 0.000 1.091 312 F CA 1.413 59.549 58.000 0.226 0.000 1.308 312 F CB -0.142 38.977 39.000 0.198 0.000 1.030 312 F HN 0.074 nan 8.300 nan 0.000 0.487 313 K N 0.853 121.395 120.400 0.237 0.000 2.160 313 K HA -0.197 4.125 4.320 0.004 0.000 0.206 313 K C 1.811 178.456 176.600 0.076 0.000 1.047 313 K CA 1.452 57.814 56.287 0.125 0.000 0.930 313 K CB -0.401 32.131 32.500 0.053 0.000 0.720 313 K HN 0.324 nan 8.250 nan 0.000 0.450 314 L N 1.075 122.329 121.223 0.053 0.000 2.395 314 L HA -0.068 4.274 4.340 0.004 0.000 0.218 314 L C 2.069 179.052 176.870 0.188 0.000 1.130 314 L CA 0.180 55.026 54.840 0.009 0.000 0.826 314 L CB -0.194 41.743 42.059 -0.203 0.000 0.941 314 L HN 0.196 nan 8.230 nan 0.000 0.451 315 L N -0.595 120.766 121.223 0.229 0.000 2.187 315 L HA -0.203 4.139 4.340 0.004 0.000 0.213 315 L C 2.372 179.288 176.870 0.076 0.000 1.100 315 L CA 0.848 55.750 54.840 0.103 0.000 0.765 315 L CB -0.433 41.631 42.059 0.009 0.000 0.904 315 L HN 0.361 nan 8.230 nan 0.000 0.437 316 Q N -0.453 119.393 119.800 0.077 0.000 2.451 316 Q HA 0.042 4.385 4.340 0.004 0.000 0.206 316 Q C 0.411 176.426 176.000 0.024 0.000 0.947 316 Q CA 0.331 56.161 55.803 0.046 0.000 0.937 316 Q CB -0.054 28.713 28.738 0.048 0.000 1.025 316 Q HN 0.332 nan 8.270 nan 0.000 0.511 317 E N 1.733 121.951 120.200 0.030 0.000 2.415 317 E HA 0.005 4.358 4.350 0.004 0.000 0.262 317 E C -0.251 176.352 176.600 0.006 0.000 1.038 317 E CA 0.066 56.475 56.400 0.016 0.000 0.921 317 E CB 0.350 30.058 29.700 0.014 0.000 0.950 317 E HN 0.036 nan 8.360 nan 0.000 0.438 318 E N 2.332 122.523 120.200 -0.014 0.000 2.652 318 E HA -0.162 4.190 4.350 0.004 0.000 0.255 318 E C -0.326 176.276 176.600 0.004 0.000 0.952 318 E CA 0.621 56.974 56.400 -0.079 0.000 0.947 318 E CB 0.029 29.695 29.700 -0.058 0.000 0.912 318 E HN 0.500 nan 8.360 nan 0.000 0.489 319 H N 0.371 119.453 119.070 0.020 0.000 2.936 319 H HA -0.176 4.382 4.556 0.004 0.000 0.276 319 H C 0.360 175.704 175.328 0.028 0.000 1.216 319 H CA 0.728 56.788 56.048 0.020 0.000 1.132 319 H CB -1.834 27.935 29.762 0.013 0.000 1.303 319 H HN 0.502 nan 8.280 nan 0.000 0.370 320 C N -0.222 119.139 119.300 0.102 0.000 3.228 320 C HA 0.060 4.522 4.460 0.004 0.000 0.290 320 C C 1.308 176.313 174.990 0.026 0.000 1.301 320 C CA -0.249 58.847 59.018 0.131 0.000 1.703 320 C CB 0.168 28.019 27.740 0.185 0.000 2.141 320 C HN 0.402 nan 8.230 nan 0.000 0.656 321 D N 2.204 122.593 120.400 -0.017 0.000 2.498 321 D HA 0.090 4.732 4.640 0.004 0.000 0.229 321 D C 1.294 177.497 176.300 -0.163 0.000 1.188 321 D CA -0.096 53.844 54.000 -0.100 0.000 1.028 321 D CB -0.164 40.623 40.800 -0.022 0.000 1.087 321 D HN 0.605 nan 8.370 nan 0.000 0.510 322 I N -1.246 119.077 120.570 -0.411 0.000 3.083 322 I HA -0.053 4.119 4.170 0.004 0.000 0.273 322 I C 0.557 176.562 176.117 -0.187 0.000 1.297 322 I CA 0.549 61.648 61.300 -0.336 0.000 1.452 322 I CB -0.316 37.395 38.000 -0.482 0.000 1.078 322 I HN 0.016 nan 8.210 nan 0.000 0.484 323 F N 0.709 120.566 119.950 -0.154 0.000 2.653 323 F HA 0.342 4.872 4.527 0.005 0.000 0.304 323 F C 1.992 177.765 175.800 -0.044 0.000 1.092 323 F CA -0.584 57.338 58.000 -0.130 0.000 1.279 323 F CB -0.468 38.422 39.000 -0.183 0.000 1.044 323 F HN 0.076 nan 8.300 nan 0.000 0.564 324 M N 0.456 120.131 119.600 0.124 0.000 2.192 324 M HA -0.261 4.222 4.480 0.004 0.000 0.259 324 M C 0.953 177.313 176.300 0.100 0.000 1.071 324 M CA 1.921 57.277 55.300 0.094 0.000 1.082 324 M CB -0.093 32.546 32.600 0.064 0.000 1.373 324 M HN -0.025 nan 8.290 nan 0.000 0.408 325 N N 0.495 119.270 118.700 0.125 0.000 2.280 325 N HA 0.240 4.982 4.740 0.004 0.000 0.192 325 N C -0.161 175.428 175.510 0.132 0.000 1.109 325 N CA 0.106 53.227 53.050 0.119 0.000 0.855 325 N CB 0.130 38.692 38.487 0.124 0.000 0.974 325 N HN 0.373 nan 8.380 nan 0.000 0.482 326 L N 1.402 122.703 121.223 0.129 0.000 2.461 326 L HA 0.076 4.419 4.340 0.004 0.000 0.272 326 L C 1.277 178.182 176.870 0.058 0.000 1.197 326 L CA -0.187 54.708 54.840 0.092 0.000 0.836 326 L CB 0.336 42.390 42.059 -0.007 0.000 1.105 326 L HN 0.114 nan 8.230 nan 0.000 0.477 327 T N -1.328 113.255 114.554 0.047 0.000 2.802 327 T HA 0.028 4.380 4.350 0.004 0.000 0.305 327 T C 0.962 175.665 174.700 0.006 0.000 1.053 327 T CA -0.528 61.588 62.100 0.026 0.000 1.058 327 T CB 0.988 69.870 68.868 0.023 0.000 0.988 327 T HN 0.698 nan 8.240 nan 0.000 0.539 328 K N 0.635 121.037 120.400 0.004 0.000 2.103 328 K HA -0.157 4.165 4.320 0.004 0.000 0.207 328 K C 2.280 178.866 176.600 -0.023 0.000 1.048 328 K CA 1.419 57.702 56.287 -0.007 0.000 0.930 328 K CB -0.159 32.339 32.500 -0.004 0.000 0.716 328 K HN 0.715 nan 8.250 nan 0.000 0.444 329 K N 0.567 120.955 120.400 -0.021 0.000 2.025 329 K HA -0.175 4.147 4.320 0.004 0.000 0.207 329 K C 2.119 178.690 176.600 -0.048 0.000 1.049 329 K CA 1.568 57.835 56.287 -0.033 0.000 0.933 329 K CB 0.036 32.521 32.500 -0.026 0.000 0.714 329 K HN 0.238 nan 8.250 nan 0.000 0.438 330 Q N 0.014 119.790 119.800 -0.039 0.000 2.096 330 Q HA -0.211 4.131 4.340 0.004 0.000 0.204 330 Q C 2.237 178.159 176.000 -0.130 0.000 0.982 330 Q CA 1.732 57.497 55.803 -0.063 0.000 0.850 330 Q CB -0.127 28.595 28.738 -0.026 0.000 0.901 330 Q HN 0.241 nan 8.270 nan 0.000 0.422 331 R N 0.927 121.356 120.500 -0.119 0.000 2.081 331 R HA -0.198 4.145 4.340 0.004 0.000 0.235 331 R C 2.458 178.688 176.300 -0.117 0.000 1.131 331 R CA 1.893 57.907 56.100 -0.144 0.000 0.960 331 R CB -0.072 30.191 30.300 -0.062 0.000 0.856 331 R HN 0.385 nan 8.270 nan 0.000 0.436 332 Q N -1.033 118.715 119.800 -0.087 0.000 2.172 332 Q HA -0.090 4.252 4.340 0.004 0.000 0.200 332 Q C 1.316 177.261 176.000 -0.092 0.000 0.964 332 Q CA 1.772 57.524 55.803 -0.085 0.000 0.855 332 Q CB -0.129 28.567 28.738 -0.069 0.000 0.918 332 Q HN 0.216 nan 8.270 nan 0.000 0.444 333 T N 2.230 116.726 114.554 -0.098 0.000 2.777 333 T HA -0.079 4.273 4.350 0.004 0.000 0.266 333 T C 1.860 176.517 174.700 -0.072 0.000 1.040 333 T CA 1.106 63.147 62.100 -0.099 0.000 1.141 333 T CB -0.245 68.561 68.868 -0.102 0.000 0.868 333 T HN 0.305 nan 8.240 nan 0.000 0.444 334 L N 1.005 122.156 121.223 -0.119 0.000 2.012 334 L HA -0.145 4.198 4.340 0.004 0.000 0.210 334 L C 2.729 179.600 176.870 0.001 0.000 1.073 334 L CA 1.576 56.336 54.840 -0.133 0.000 0.748 334 L CB -0.209 41.609 42.059 -0.402 0.000 0.891 334 L HN 0.114 nan 8.230 nan 0.000 0.431 335 R N -0.127 120.360 120.500 -0.022 0.000 2.083 335 R HA -0.243 4.099 4.340 0.004 0.000 0.237 335 R C 2.395 178.696 176.300 0.001 0.000 1.137 335 R CA 1.951 58.028 56.100 -0.039 0.000 0.951 335 R CB -0.525 29.621 30.300 -0.256 0.000 0.851 335 R HN 0.405 nan 8.270 nan 0.000 0.434 336 K N 0.908 121.304 120.400 -0.008 0.000 2.057 336 K HA -0.127 4.195 4.320 0.004 0.000 0.207 336 K C 2.109 178.773 176.600 0.106 0.000 1.049 336 K CA 1.459 57.764 56.287 0.031 0.000 0.931 336 K CB 0.041 32.543 32.500 0.004 0.000 0.714 336 K HN 0.133 nan 8.250 nan 0.000 0.440 337 M N 0.265 119.941 119.600 0.128 0.000 2.200 337 M HA -0.120 4.362 4.480 0.004 0.000 0.265 337 M C 2.155 178.552 176.300 0.162 0.000 1.066 337 M CA 0.981 56.381 55.300 0.168 0.000 1.127 337 M CB -0.029 32.673 32.600 0.170 0.000 1.379 337 M HN -0.043 nan 8.290 nan 0.000 0.420 338 V N 0.977 121.021 119.914 0.217 0.000 2.295 338 V HA -0.252 3.870 4.120 0.004 0.000 0.246 338 V C 2.267 178.514 176.094 0.254 0.000 1.049 338 V CA 1.724 64.203 62.300 0.298 0.000 1.024 338 V CB -0.604 31.544 31.823 0.541 0.000 0.648 338 V HN 0.404 nan 8.190 nan 0.000 0.447 339 I N 0.432 121.136 120.570 0.223 0.000 2.113 339 I HA -0.322 3.851 4.170 0.004 0.000 0.242 339 I C 2.540 178.724 176.117 0.112 0.000 1.064 339 I CA 2.236 63.624 61.300 0.147 0.000 1.320 339 I CB -0.555 37.490 38.000 0.074 0.000 1.028 339 I HN 0.409 nan 8.210 nan 0.000 0.406 340 D N 0.801 121.262 120.400 0.103 0.000 2.123 340 D HA -0.208 4.434 4.640 0.004 0.000 0.196 340 D C 2.284 178.624 176.300 0.066 0.000 0.992 340 D CA 1.674 55.720 54.000 0.077 0.000 0.833 340 D CB -0.015 40.836 40.800 0.084 0.000 0.954 340 D HN 0.289 nan 8.370 nan 0.000 0.455 341 M N -0.365 119.284 119.600 0.083 0.000 2.200 341 M HA -0.109 4.373 4.480 0.004 0.000 0.265 341 M C 2.328 178.676 176.300 0.080 0.000 1.066 341 M CA 0.662 56.000 55.300 0.064 0.000 1.127 341 M CB 0.187 32.826 32.600 0.064 0.000 1.379 341 M HN -0.075 nan 8.290 nan 0.000 0.420 342 V N 0.404 120.390 119.914 0.121 0.000 2.488 342 V HA -0.171 3.951 4.120 0.004 0.000 0.246 342 V C 2.187 178.361 176.094 0.133 0.000 1.046 342 V CA 1.158 63.550 62.300 0.153 0.000 1.053 342 V CB -0.510 31.429 31.823 0.193 0.000 0.679 342 V HN 0.448 nan 8.190 nan 0.000 0.458 343 L N 0.500 121.780 121.223 0.093 0.000 2.131 343 L HA -0.132 4.210 4.340 0.004 0.000 0.210 343 L C 2.550 179.449 176.870 0.048 0.000 1.092 343 L CA 1.479 56.357 54.840 0.063 0.000 0.759 343 L CB -0.674 41.409 42.059 0.040 0.000 0.903 343 L HN 0.375 nan 8.230 nan 0.000 0.435 344 A N -0.312 122.527 122.820 0.032 0.000 2.209 344 A HA -0.107 4.215 4.320 0.004 0.000 0.212 344 A C 2.186 179.756 177.584 -0.024 0.000 1.158 344 A CA 1.426 53.448 52.037 -0.024 0.000 0.742 344 A CB -0.698 18.276 19.000 -0.043 0.000 0.790 344 A HN 0.506 nan 8.150 nan 0.000 0.472 345 T N -2.492 112.110 114.554 0.080 0.000 3.148 345 T HA 0.017 4.370 4.350 0.004 0.000 0.253 345 T C 0.428 175.240 174.700 0.187 0.000 1.134 345 T CA 0.350 62.550 62.100 0.166 0.000 1.051 345 T CB -0.380 68.626 68.868 0.229 0.000 0.959 345 T HN 0.289 nan 8.240 nan 0.000 0.525 346 D N 1.393 121.868 120.400 0.125 0.000 2.358 346 D HA 0.074 4.716 4.640 0.004 0.000 0.258 346 D C 1.189 177.559 176.300 0.118 0.000 1.223 346 D CA -0.390 53.690 54.000 0.133 0.000 0.886 346 D CB 0.697 41.556 40.800 0.097 0.000 1.120 346 D HN -0.021 nan 8.370 nan 0.000 0.482 347 M N 2.574 122.271 119.600 0.162 0.000 2.346 347 M HA -0.157 4.326 4.480 0.004 0.000 0.263 347 M C 1.925 178.384 176.300 0.265 0.000 1.064 347 M CA 0.786 56.173 55.300 0.146 0.000 1.083 347 M CB -1.006 31.578 32.600 -0.028 0.000 1.399 347 M HN 0.510 nan 8.290 nan 0.000 0.435 348 S N -0.554 115.288 115.700 0.237 0.000 2.507 348 S HA -0.062 4.410 4.470 0.004 0.000 0.235 348 S C 1.500 176.282 174.600 0.304 0.000 0.988 348 S CA 0.648 59.028 58.200 0.300 0.000 0.944 348 S CB -0.146 63.163 63.200 0.183 0.000 0.762 348 S HN 0.316 nan 8.310 nan 0.000 0.526 349 K N 0.579 121.076 120.400 0.162 0.000 2.374 349 K HA 0.163 4.485 4.320 0.004 0.000 0.196 349 K C 1.382 177.949 176.600 -0.055 0.000 1.023 349 K CA 0.453 56.762 56.287 0.037 0.000 1.103 349 K CB -0.454 32.021 32.500 -0.042 0.000 0.848 349 K HN 0.695 nan 8.250 nan 0.000 0.528 350 H N 1.456 120.476 119.070 -0.084 0.000 2.319 350 H HA -0.061 4.497 4.556 0.004 0.000 0.297 350 H C 1.816 176.979 175.328 -0.276 0.000 1.097 350 H CA 2.005 57.925 56.048 -0.212 0.000 1.285 350 H CB 0.238 29.984 29.762 -0.028 0.000 1.368 350 H HN -0.087 nan 8.280 nan 0.000 0.495 351 M N 0.310 119.660 119.600 -0.417 0.000 2.132 351 M HA -0.120 4.363 4.480 0.004 0.000 0.263 351 M C 2.555 178.674 176.300 -0.301 0.000 1.065 351 M CA 1.591 56.608 55.300 -0.472 0.000 1.122 351 M CB -0.946 31.324 32.600 -0.551 0.000 1.365 351 M HN 0.505 nan 8.290 nan 0.000 0.411 352 S N 0.667 116.247 115.700 -0.200 0.000 2.383 352 S HA -0.103 4.370 4.470 0.004 0.000 0.227 352 S C 1.964 176.461 174.600 -0.170 0.000 1.026 352 S CA 0.832 58.948 58.200 -0.141 0.000 0.981 352 S CB -0.779 62.374 63.200 -0.078 0.000 0.818 352 S HN 0.231 nan 8.310 nan 0.000 0.472 353 L N 1.051 122.139 121.223 -0.224 0.000 2.012 353 L HA 0.022 4.364 4.340 0.004 0.000 0.210 353 L C 2.449 179.182 176.870 -0.228 0.000 1.073 353 L CA 1.379 56.083 54.840 -0.226 0.000 0.748 353 L CB -1.198 40.673 42.059 -0.314 0.000 0.891 353 L HN 0.346 nan 8.230 nan 0.000 0.431 354 L N -0.683 120.336 121.223 -0.340 0.000 2.056 354 L HA -0.091 4.252 4.340 0.004 0.000 0.207 354 L C 2.474 179.228 176.870 -0.193 0.000 1.078 354 L CA 1.958 56.615 54.840 -0.305 0.000 0.749 354 L CB -0.963 40.819 42.059 -0.462 0.000 0.901 354 L HN 0.206 nan 8.230 nan 0.000 0.433 355 A N -0.844 121.870 122.820 -0.178 0.000 1.902 355 A HA -0.217 4.106 4.320 0.004 0.000 0.217 355 A C 2.004 179.531 177.584 -0.094 0.000 1.181 355 A CA 1.900 53.866 52.037 -0.118 0.000 0.623 355 A CB -0.789 18.151 19.000 -0.100 0.000 0.818 355 A HN 0.515 nan 8.150 nan 0.000 0.443 356 D N -0.557 119.784 120.400 -0.097 0.000 2.144 356 D HA -0.105 4.538 4.640 0.004 0.000 0.200 356 D C 1.800 178.057 176.300 -0.072 0.000 0.978 356 D CA 1.010 54.965 54.000 -0.076 0.000 0.833 356 D CB -0.364 40.393 40.800 -0.071 0.000 0.961 356 D HN 0.324 nan 8.370 nan 0.000 0.470 357 L N 1.163 122.338 121.223 -0.081 0.000 2.083 357 L HA -0.136 4.206 4.340 0.004 0.000 0.209 357 L C 1.907 178.734 176.870 -0.072 0.000 1.083 357 L CA 1.689 56.490 54.840 -0.065 0.000 0.752 357 L CB -0.205 41.822 42.059 -0.054 0.000 0.899 357 L HN -0.138 nan 8.230 nan 0.000 0.433 358 K N -1.503 118.851 120.400 -0.077 0.000 2.057 358 K HA -0.117 4.206 4.320 0.004 0.000 0.206 358 K C 1.895 178.459 176.600 -0.061 0.000 1.050 358 K CA 1.791 58.037 56.287 -0.069 0.000 0.935 358 K CB -0.308 32.153 32.500 -0.066 0.000 0.715 358 K HN 0.355 nan 8.250 nan 0.000 0.439 359 T N 1.658 116.177 114.554 -0.058 0.000 2.652 359 T HA -0.217 4.135 4.350 0.004 0.000 0.267 359 T C 1.772 176.439 174.700 -0.054 0.000 1.039 359 T CA 1.671 63.741 62.100 -0.051 0.000 1.153 359 T CB -0.200 68.641 68.868 -0.046 0.000 0.863 359 T HN 0.257 nan 8.240 nan 0.000 0.428 360 M N 0.907 120.472 119.600 -0.059 0.000 2.089 360 M HA -0.168 4.314 4.480 0.004 0.000 0.257 360 M C 2.158 178.412 176.300 -0.078 0.000 1.071 360 M CA 1.689 56.949 55.300 -0.067 0.000 1.096 360 M CB -0.503 32.056 32.600 -0.068 0.000 1.330 360 M HN 0.072 nan 8.290 nan 0.000 0.403 361 V N 0.385 120.249 119.914 -0.084 0.000 2.295 361 V HA -0.274 3.848 4.120 0.004 0.000 0.246 361 V C 2.409 178.458 176.094 -0.075 0.000 1.049 361 V CA 2.284 64.529 62.300 -0.093 0.000 1.024 361 V CB -0.843 30.924 31.823 -0.093 0.000 0.648 361 V HN 0.567 nan 8.190 nan 0.000 0.447 362 E N 0.040 120.204 120.200 -0.061 0.000 2.265 362 E HA -0.168 4.185 4.350 0.004 0.000 0.196 362 E C 1.748 178.319 176.600 -0.047 0.000 0.996 362 E CA 1.671 58.042 56.400 -0.050 0.000 0.832 362 E CB 0.052 29.728 29.700 -0.041 0.000 0.756 362 E HN 0.766 nan 8.360 nan 0.000 0.491 363 T N -1.463 113.060 114.554 -0.051 0.000 3.228 363 T HA 0.138 4.490 4.350 0.004 0.000 0.278 363 T C 0.369 175.036 174.700 -0.055 0.000 1.014 363 T CA -0.707 61.365 62.100 -0.047 0.000 0.904 363 T CB 0.043 68.887 68.868 -0.041 0.000 1.110 363 T HN 0.012 nan 8.240 nan 0.000 0.541 364 K N 1.330 121.690 120.400 -0.066 0.000 2.276 364 K HA 0.357 4.680 4.320 0.004 0.000 0.259 364 K C -0.761 175.798 176.600 -0.069 0.000 1.001 364 K CA -0.417 55.824 56.287 -0.077 0.000 0.927 364 K CB 0.632 33.074 32.500 -0.098 0.000 0.969 364 K HN 0.153 nan 8.250 nan 0.000 0.490 365 K N 1.076 121.432 120.400 -0.073 0.000 2.468 365 K HA 0.320 4.642 4.320 0.004 0.000 0.252 365 K C -1.292 175.263 176.600 -0.075 0.000 0.932 365 K CA -1.022 55.226 56.287 -0.066 0.000 0.794 365 K CB 2.377 34.843 32.500 -0.057 0.000 1.241 365 K HN 0.595 nan 8.250 nan 0.000 0.428 366 V N -1.014 118.859 119.914 -0.069 0.000 2.735 366 V HA 0.573 4.695 4.120 0.004 0.000 0.310 366 V C 0.251 176.308 176.094 -0.060 0.000 1.061 366 V CA -0.825 61.431 62.300 -0.072 0.000 0.913 366 V CB 1.330 33.109 31.823 -0.073 0.000 1.005 366 V HN 0.918 nan 8.190 nan 0.000 0.428 367 T N 1.354 115.872 114.554 -0.061 0.000 2.701 367 T HA 0.178 4.530 4.350 0.004 0.000 0.303 367 T C 1.571 176.245 174.700 -0.044 0.000 1.030 367 T CA 0.415 62.485 62.100 -0.051 0.000 1.010 367 T CB 0.551 69.388 68.868 -0.051 0.000 1.007 367 T HN 1.488 nan 8.240 nan 0.000 0.532 368 S N 1.489 117.167 115.700 -0.037 0.000 2.381 368 S HA -0.271 4.202 4.470 0.004 0.000 0.230 368 S C 2.243 176.824 174.600 -0.032 0.000 1.052 368 S CA 1.792 59.973 58.200 -0.032 0.000 1.068 368 S CB -1.705 61.478 63.200 -0.027 0.000 0.918 368 S HN 0.969 nan 8.310 nan 0.000 0.448 369 S N 2.036 117.716 115.700 -0.034 0.000 2.378 369 S HA 0.198 4.670 4.470 0.004 0.000 0.221 369 S C 1.788 176.366 174.600 -0.037 0.000 1.037 369 S CA 1.077 59.257 58.200 -0.033 0.000 1.069 369 S CB -1.268 61.911 63.200 -0.035 0.000 1.006 369 S HN 1.501 nan 8.310 nan 0.000 0.423 370 G N -0.327 108.445 108.800 -0.045 0.000 3.698 370 G HA2 0.195 4.158 3.960 0.004 0.000 0.222 370 G HA3 0.195 4.158 3.960 0.004 0.000 0.222 370 G C -0.468 174.393 174.900 -0.065 0.000 0.908 370 G CA -0.215 44.854 45.100 -0.052 0.000 1.077 370 G HN 0.509 nan 8.290 nan 0.000 0.709 371 V N 2.154 122.027 119.914 -0.068 0.000 2.435 371 V HA 0.479 4.602 4.120 0.004 0.000 0.290 371 V C 1.139 177.173 176.094 -0.100 0.000 1.030 371 V CA -0.825 61.425 62.300 -0.083 0.000 0.881 371 V CB 1.742 33.520 31.823 -0.076 0.000 0.983 371 V HN 0.329 nan 8.190 nan 0.000 0.445 372 L N 5.029 126.178 121.223 -0.123 0.000 2.615 372 L HA 0.009 4.352 4.340 0.004 0.000 0.284 372 L C -0.073 176.717 176.870 -0.134 0.000 1.237 372 L CA 0.416 55.174 54.840 -0.136 0.000 0.905 372 L CB 0.156 42.115 42.059 -0.167 0.000 1.149 372 L HN 0.475 nan 8.230 nan 0.000 0.499 373 L N 6.190 127.346 121.223 -0.113 0.000 2.259 373 L HA 0.317 4.659 4.340 0.004 0.000 0.288 373 L C -0.303 176.503 176.870 -0.106 0.000 1.051 373 L CA -0.217 54.562 54.840 -0.102 0.000 0.824 373 L CB 0.640 42.652 42.059 -0.077 0.000 1.206 373 L HN 0.484 nan 8.230 nan 0.000 0.429 374 L N 4.078 125.225 121.223 -0.125 0.000 2.297 374 L HA 0.210 4.553 4.340 0.004 0.000 0.277 374 L C 0.833 177.657 176.870 -0.077 0.000 1.040 374 L CA -0.538 54.234 54.840 -0.114 0.000 0.867 374 L CB 1.175 43.136 42.059 -0.163 0.000 1.244 374 L HN 0.557 nan 8.230 nan 0.000 0.433 375 D N 1.910 122.277 120.400 -0.055 0.000 2.106 375 D HA -0.149 4.493 4.640 0.004 0.000 0.191 375 D C 0.565 176.858 176.300 -0.012 0.000 0.997 375 D CA 1.802 55.782 54.000 -0.033 0.000 0.834 375 D CB 0.146 40.930 40.800 -0.027 0.000 0.956 375 D HN 0.668 nan 8.370 nan 0.000 0.448 376 N N -2.276 116.423 118.700 -0.001 0.000 3.229 376 N HA 0.053 4.796 4.740 0.004 0.000 0.315 376 N C 0.418 175.969 175.510 0.069 0.000 1.520 376 N CA -0.767 52.308 53.050 0.041 0.000 0.769 376 N CB 0.213 38.727 38.487 0.046 0.000 1.766 376 N HN -0.110 nan 8.380 nan 0.000 0.618 377 Y N 0.099 120.410 120.300 0.019 0.000 2.145 377 Y HA -0.127 4.426 4.550 0.004 0.000 0.286 377 Y C 1.895 177.820 175.900 0.042 0.000 1.145 377 Y CA 2.499 60.621 58.100 0.036 0.000 1.148 377 Y CB -0.872 37.606 38.460 0.030 0.000 0.981 377 Y HN 0.583 nan 8.280 nan 0.000 0.507 378 T N 0.828 115.305 114.554 -0.128 0.000 2.653 378 T HA -0.235 4.118 4.350 0.004 0.000 0.268 378 T C 1.432 176.021 174.700 -0.185 0.000 1.035 378 T CA 1.844 63.830 62.100 -0.192 0.000 1.154 378 T CB -0.443 68.410 68.868 -0.025 0.000 0.862 378 T HN 0.481 nan 8.240 nan 0.000 0.441 379 D N 0.698 121.034 120.400 -0.106 0.000 2.117 379 D HA -0.042 4.600 4.640 0.004 0.000 0.198 379 D C 2.436 178.699 176.300 -0.061 0.000 0.982 379 D CA 0.911 54.866 54.000 -0.075 0.000 0.828 379 D CB -0.194 40.573 40.800 -0.056 0.000 0.967 379 D HN 0.398 nan 8.370 nan 0.000 0.464 380 R N 0.146 120.609 120.500 -0.063 0.000 2.075 380 R HA -0.066 4.276 4.340 0.004 0.000 0.232 380 R C 2.349 178.680 176.300 0.052 0.000 1.126 380 R CA 0.538 56.690 56.100 0.086 0.000 0.963 380 R CB -0.344 30.049 30.300 0.155 0.000 0.858 380 R HN 0.135 nan 8.270 nan 0.000 0.435 381 I N 1.494 121.917 120.570 -0.245 0.000 2.546 381 I HA -0.222 3.950 4.170 0.004 0.000 0.255 381 I C 2.458 178.510 176.117 -0.108 0.000 1.163 381 I CA 1.313 62.475 61.300 -0.230 0.000 1.457 381 I CB -0.213 37.501 38.000 -0.477 0.000 1.092 381 I HN 0.139 nan 8.210 nan 0.000 0.434 382 Q N -0.197 119.543 119.800 -0.101 0.000 2.046 382 Q HA -0.155 4.187 4.340 0.004 0.000 0.200 382 Q C 2.124 178.141 176.000 0.029 0.000 0.975 382 Q CA 2.408 58.185 55.803 -0.043 0.000 0.836 382 Q CB -0.229 28.478 28.738 -0.052 0.000 0.896 382 Q HN 0.358 nan 8.270 nan 0.000 0.428 383 V N 1.156 121.121 119.914 0.085 0.000 2.332 383 V HA -0.294 3.829 4.120 0.004 0.000 0.248 383 V C 2.369 178.582 176.094 0.199 0.000 1.055 383 V CA 1.778 64.196 62.300 0.197 0.000 1.038 383 V CB -0.565 31.432 31.823 0.291 0.000 0.651 383 V HN 0.416 nan 8.190 nan 0.000 0.450 384 L N 0.199 121.476 121.223 0.089 0.000 2.046 384 L HA -0.183 4.160 4.340 0.004 0.000 0.208 384 L C 2.805 179.657 176.870 -0.030 0.000 1.077 384 L CA 2.101 56.913 54.840 -0.047 0.000 0.747 384 L CB -0.692 41.280 42.059 -0.144 0.000 0.896 384 L HN 0.431 nan 8.230 nan 0.000 0.432 385 R N -0.262 120.231 120.500 -0.012 0.000 2.148 385 R HA -0.103 4.240 4.340 0.004 0.000 0.227 385 R C 1.762 178.053 176.300 -0.015 0.000 1.103 385 R CA 1.382 57.472 56.100 -0.017 0.000 0.983 385 R CB -0.551 29.736 30.300 -0.021 0.000 0.874 385 R HN 0.388 nan 8.270 nan 0.000 0.451 386 N N 0.941 119.648 118.700 0.012 0.000 2.216 386 N HA -0.139 4.603 4.740 0.004 0.000 0.183 386 N C 1.825 177.237 175.510 -0.163 0.000 1.017 386 N CA 1.474 54.529 53.050 0.009 0.000 0.861 386 N CB -0.124 38.432 38.487 0.115 0.000 0.986 386 N HN 0.318 nan 8.380 nan 0.000 0.428 387 M N 1.019 120.515 119.600 -0.174 0.000 2.080 387 M HA -0.150 4.333 4.480 0.004 0.000 0.260 387 M C 1.801 177.895 176.300 -0.343 0.000 1.068 387 M CA 1.471 56.494 55.300 -0.462 0.000 1.109 387 M CB 0.035 32.526 32.600 -0.181 0.000 1.342 387 M HN -0.137 nan 8.290 nan 0.000 0.405 388 V N -0.239 119.566 119.914 -0.182 0.000 2.358 388 V HA -0.276 3.846 4.120 0.004 0.000 0.246 388 V C 2.369 178.372 176.094 -0.151 0.000 1.047 388 V CA 2.302 64.508 62.300 -0.157 0.000 1.035 388 V CB -1.281 30.481 31.823 -0.103 0.000 0.658 388 V HN 0.614 nan 8.190 nan 0.000 0.452 389 H N -0.258 118.690 119.070 -0.204 0.000 2.353 389 H HA -0.194 4.364 4.556 0.004 0.000 0.300 389 H C 2.263 177.453 175.328 -0.230 0.000 1.090 389 H CA 2.223 58.171 56.048 -0.167 0.000 1.327 389 H CB -0.688 28.994 29.762 -0.132 0.000 1.383 389 H HN 0.399 nan 8.280 nan 0.000 0.508 390 C N 0.429 119.427 119.300 -0.504 0.000 2.413 390 C HA -0.080 4.382 4.460 0.004 0.000 0.276 390 C C 3.131 177.962 174.990 -0.266 0.000 1.248 390 C CA 1.162 59.717 59.018 -0.772 0.000 1.742 390 C CB -1.427 25.483 27.740 -1.384 0.000 2.017 390 C HN 0.793 nan 8.230 nan 0.000 0.481 391 A N 0.047 122.757 122.820 -0.183 0.000 1.898 391 A HA -0.210 4.112 4.320 0.004 0.000 0.216 391 A C 1.892 179.429 177.584 -0.078 0.000 1.181 391 A CA 2.143 54.163 52.037 -0.027 0.000 0.620 391 A CB -0.685 18.256 19.000 -0.098 0.000 0.819 391 A HN 0.539 nan 8.150 nan 0.000 0.442 392 D N -0.356 119.959 120.400 -0.143 0.000 2.178 392 D HA -0.069 4.573 4.640 0.004 0.000 0.201 392 D C 1.138 177.472 176.300 0.058 0.000 0.980 392 D CA 0.878 54.853 54.000 -0.042 0.000 0.842 392 D CB -0.111 40.677 40.800 -0.020 0.000 0.948 392 D HN 0.399 nan 8.370 nan 0.000 0.472 393 L N 0.177 121.389 121.223 -0.018 0.000 2.848 393 L HA 0.155 4.497 4.340 0.004 0.000 0.240 393 L C 1.397 178.443 176.870 0.293 0.000 1.232 393 L CA -0.055 54.832 54.840 0.079 0.000 1.031 393 L CB 0.261 42.244 42.059 -0.126 0.000 1.338 393 L HN -0.019 nan 8.230 nan 0.000 0.509 394 S N -3.346 112.489 115.700 0.225 0.000 2.535 394 S HA 0.005 4.477 4.470 0.004 0.000 0.214 394 S C 1.257 175.835 174.600 -0.037 0.000 0.980 394 S CA -0.132 58.205 58.200 0.228 0.000 0.907 394 S CB -0.267 63.085 63.200 0.253 0.000 0.790 394 S HN 0.485 nan 8.310 nan 0.000 0.510 395 N N 2.948 121.614 118.700 -0.057 0.000 2.094 395 N HA -0.068 4.674 4.740 0.004 0.000 0.191 395 N C -1.322 174.070 175.510 -0.198 0.000 1.023 395 N CA 1.523 54.548 53.050 -0.042 0.000 0.857 395 N CB -0.794 37.783 38.487 0.151 0.000 1.013 395 N HN 0.437 nan 8.380 nan 0.000 0.426 396 P HA -0.034 nan 4.420 nan 0.000 0.233 396 P C 0.854 177.827 177.300 -0.545 0.000 1.167 396 P CA 1.099 63.495 63.100 -1.174 0.000 0.770 396 P CB 0.040 31.330 31.700 -0.683 0.000 0.837 397 T N -4.742 109.612 114.554 -0.333 0.000 3.144 397 T HA 0.160 4.513 4.350 0.004 0.000 0.249 397 T C 0.769 175.470 174.700 0.002 0.000 1.089 397 T CA -0.101 61.855 62.100 -0.239 0.000 0.989 397 T CB -0.305 68.261 68.868 -0.502 0.000 0.992 397 T HN -0.157 nan 8.240 nan 0.000 0.540 398 K N 2.615 123.002 120.400 -0.022 0.000 2.106 398 K HA 0.440 4.762 4.320 0.004 0.000 0.246 398 K C 0.529 177.171 176.600 0.069 0.000 0.987 398 K CA -0.362 55.947 56.287 0.035 0.000 0.904 398 K CB 1.493 34.022 32.500 0.048 0.000 1.071 398 K HN 0.476 nan 8.250 nan 0.000 0.453 399 S N 0.690 116.428 115.700 0.064 0.000 2.571 399 S HA -0.112 4.360 4.470 0.004 0.000 0.298 399 S C 1.377 175.992 174.600 0.024 0.000 1.280 399 S CA -0.418 57.798 58.200 0.028 0.000 1.052 399 S CB 0.202 63.406 63.200 0.007 0.000 0.799 399 S HN 0.574 nan 8.310 nan 0.000 0.501 400 L N 1.757 122.950 121.223 -0.051 0.000 2.081 400 L HA -0.154 4.188 4.340 0.004 0.000 0.212 400 L C 2.563 179.329 176.870 -0.174 0.000 1.080 400 L CA 2.458 57.215 54.840 -0.139 0.000 0.754 400 L CB -1.083 40.730 42.059 -0.409 0.000 0.893 400 L HN 1.021 nan 8.230 nan 0.000 0.433 401 E N -0.699 119.397 120.200 -0.173 0.000 2.097 401 E HA -0.265 4.087 4.350 0.004 0.000 0.196 401 E C 2.165 178.639 176.600 -0.210 0.000 1.000 401 E CA 1.936 58.218 56.400 -0.197 0.000 0.804 401 E CB -0.224 29.379 29.700 -0.161 0.000 0.740 401 E HN 0.613 nan 8.360 nan 0.000 0.454 402 L N -0.370 120.795 121.223 -0.098 0.000 2.044 402 L HA -0.144 4.198 4.340 0.004 0.000 0.205 402 L C 2.585 179.485 176.870 0.050 0.000 1.075 402 L CA 1.096 55.893 54.840 -0.071 0.000 0.747 402 L CB -0.603 41.554 42.059 0.163 0.000 0.903 402 L HN 0.233 nan 8.230 nan 0.000 0.435 403 Y N 1.229 121.593 120.300 0.108 0.000 2.256 403 Y HA -0.232 4.321 4.550 0.004 0.000 0.288 403 Y C 2.653 178.648 175.900 0.159 0.000 1.155 403 Y CA 1.328 59.581 58.100 0.255 0.000 1.203 403 Y CB -0.303 38.294 38.460 0.230 0.000 0.980 403 Y HN 0.026 nan 8.280 nan 0.000 0.530 404 R N -0.366 120.105 120.500 -0.048 0.000 2.120 404 R HA -0.186 4.156 4.340 0.004 0.000 0.234 404 R C 2.228 178.413 176.300 -0.192 0.000 1.123 404 R CA 1.755 57.773 56.100 -0.136 0.000 0.975 404 R CB -0.245 29.950 30.300 -0.175 0.000 0.866 404 R HN 0.519 nan 8.270 nan 0.000 0.446 405 Q N -0.899 118.711 119.800 -0.317 0.000 2.083 405 Q HA -0.150 4.192 4.340 0.004 0.000 0.198 405 Q C 1.767 177.644 176.000 -0.206 0.000 0.969 405 Q CA 1.338 56.863 55.803 -0.463 0.000 0.838 405 Q CB -0.081 27.984 28.738 -1.123 0.000 0.900 405 Q HN 0.458 nan 8.270 nan 0.000 0.436 406 W N 0.622 121.965 121.300 0.072 0.000 2.363 406 W HA -0.151 4.511 4.660 0.002 0.000 0.296 406 W C 2.393 178.904 176.519 -0.013 0.000 1.212 406 W CA 1.004 58.462 57.345 0.188 0.000 1.260 406 W CB -0.197 29.470 29.460 0.345 0.000 1.131 406 W HN 0.085 nan 8.180 nan 0.000 0.530 407 T N 0.131 114.681 114.554 -0.008 0.000 2.708 407 T HA -0.207 4.146 4.350 0.004 0.000 0.266 407 T C 1.051 175.628 174.700 -0.204 0.000 1.037 407 T CA 1.821 63.779 62.100 -0.237 0.000 1.146 407 T CB -0.530 68.086 68.868 -0.419 0.000 0.865 407 T HN 0.021 nan 8.240 nan 0.000 0.435 408 D N 0.789 121.103 120.400 -0.145 0.000 2.149 408 D HA -0.047 4.595 4.640 0.004 0.000 0.198 408 D C 2.392 178.597 176.300 -0.159 0.000 0.990 408 D CA 0.971 54.883 54.000 -0.148 0.000 0.839 408 D CB -0.208 40.518 40.800 -0.122 0.000 0.948 408 D HN 0.333 nan 8.370 nan 0.000 0.460 409 R N -0.226 120.232 120.500 -0.070 0.000 2.066 409 R HA -0.057 4.286 4.340 0.004 0.000 0.232 409 R C 2.245 178.455 176.300 -0.151 0.000 1.131 409 R CA 0.584 56.678 56.100 -0.011 0.000 0.955 409 R CB -0.328 30.094 30.300 0.203 0.000 0.851 409 R HN 0.123 nan 8.270 nan 0.000 0.432 410 I N 0.655 121.036 120.570 -0.316 0.000 2.315 410 I HA -0.202 3.971 4.170 0.004 0.000 0.248 410 I C 1.846 177.354 176.117 -1.015 0.000 1.117 410 I CA 1.411 62.193 61.300 -0.863 0.000 1.404 410 I CB -0.076 37.159 38.000 -1.275 0.000 1.071 410 I HN 0.117 nan 8.210 nan 0.000 0.419 411 M N -0.255 118.903 119.600 -0.737 0.000 2.108 411 M HA -0.226 4.256 4.480 0.004 0.000 0.261 411 M C 2.222 177.982 176.300 -0.900 0.000 1.066 411 M CA 1.594 56.404 55.300 -0.816 0.000 1.107 411 M CB -1.544 30.637 32.600 -0.697 0.000 1.356 411 M HN 0.387 nan 8.290 nan 0.000 0.406 412 E N 0.222 120.107 120.200 -0.525 0.000 2.106 412 E HA -0.222 4.130 4.350 0.004 0.000 0.192 412 E C 1.966 178.474 176.600 -0.154 0.000 0.984 412 E CA 1.242 57.478 56.400 -0.273 0.000 0.806 412 E CB 0.041 29.663 29.700 -0.129 0.000 0.750 412 E HN 0.604 nan 8.360 nan 0.000 0.458 413 E N -0.600 119.480 120.200 -0.199 0.000 2.072 413 E HA -0.178 4.175 4.350 0.004 0.000 0.191 413 E C 1.796 178.424 176.600 0.047 0.000 0.985 413 E CA 0.963 57.316 56.400 -0.079 0.000 0.801 413 E CB -0.093 29.550 29.700 -0.094 0.000 0.750 413 E HN 0.222 nan 8.360 nan 0.000 0.452 414 F N 0.343 120.205 119.950 -0.146 0.000 2.095 414 F HA -0.187 4.341 4.527 0.002 0.000 0.298 414 F C 2.166 178.017 175.800 0.085 0.000 1.104 414 F CA 0.865 58.818 58.000 -0.079 0.000 1.232 414 F CB -1.120 37.790 39.000 -0.150 0.000 0.987 414 F HN 0.120 nan 8.300 nan 0.000 0.475 415 F N 0.251 120.276 119.950 0.125 0.000 2.161 415 F HA -0.220 4.308 4.527 0.002 0.000 0.300 415 F C 2.548 178.355 175.800 0.011 0.000 1.089 415 F CA 1.134 59.154 58.000 0.033 0.000 1.282 415 F CB -1.622 37.370 39.000 -0.013 0.000 1.010 415 F HN 0.067 nan 8.300 nan 0.000 0.485 416 Q N 0.171 120.088 119.800 0.194 0.000 2.079 416 Q HA -0.206 4.136 4.340 0.004 0.000 0.200 416 Q C 2.355 178.380 176.000 0.041 0.000 0.974 416 Q CA 1.693 57.552 55.803 0.094 0.000 0.840 416 Q CB -0.349 28.425 28.738 0.061 0.000 0.898 416 Q HN 0.540 nan 8.270 nan 0.000 0.430 417 Q N -1.146 118.673 119.800 0.032 0.000 2.084 417 Q HA -0.139 4.203 4.340 0.004 0.000 0.202 417 Q C 1.862 177.863 176.000 0.002 0.000 0.978 417 Q CA 1.575 57.329 55.803 -0.081 0.000 0.844 417 Q CB -0.498 28.191 28.738 -0.082 0.000 0.898 417 Q HN 0.501 nan 8.270 nan 0.000 0.426 418 G N 0.583 109.429 108.800 0.076 0.000 2.450 418 G HA2 -0.271 3.692 3.960 0.004 0.000 0.220 418 G HA3 -0.271 3.692 3.960 0.004 0.000 0.220 418 G C 0.934 175.874 174.900 0.067 0.000 1.130 418 G CA 1.106 46.252 45.100 0.078 0.000 0.760 418 G HN 0.403 nan 8.290 nan 0.000 0.557 419 D N 0.397 120.832 120.400 0.058 0.000 2.149 419 D HA -0.002 4.640 4.640 0.004 0.000 0.201 419 D C 2.452 178.796 176.300 0.073 0.000 0.972 419 D CA 0.705 54.736 54.000 0.053 0.000 0.835 419 D CB -0.098 40.727 40.800 0.041 0.000 0.966 419 D HN 0.289 nan 8.370 nan 0.000 0.476 420 K N 0.626 121.070 120.400 0.074 0.000 2.097 420 K HA -0.082 4.241 4.320 0.004 0.000 0.205 420 K C 2.032 178.767 176.600 0.225 0.000 1.050 420 K CA 0.808 57.174 56.287 0.132 0.000 0.938 420 K CB 0.097 32.645 32.500 0.081 0.000 0.718 420 K HN 0.184 nan 8.250 nan 0.000 0.442 421 E N 0.407 120.747 120.200 0.233 0.000 2.031 421 E HA -0.187 4.166 4.350 0.004 0.000 0.193 421 E C 2.147 178.818 176.600 0.118 0.000 0.994 421 E CA 0.913 57.444 56.400 0.218 0.000 0.800 421 E CB -0.023 29.793 29.700 0.194 0.000 0.752 421 E HN 0.173 nan 8.360 nan 0.000 0.447 422 R N 1.029 121.583 120.500 0.091 0.000 2.096 422 R HA -0.234 4.108 4.340 0.004 0.000 0.240 422 R C 2.252 178.589 176.300 0.061 0.000 1.139 422 R CA 1.837 57.976 56.100 0.066 0.000 0.952 422 R CB -0.097 30.243 30.300 0.066 0.000 0.854 422 R HN 0.003 nan 8.270 nan 0.000 0.436 423 E N 0.302 120.545 120.200 0.071 0.000 2.209 423 E HA -0.171 4.182 4.350 0.004 0.000 0.196 423 E C 1.346 177.979 176.600 0.056 0.000 0.993 423 E CA 1.391 57.828 56.400 0.061 0.000 0.819 423 E CB 0.087 29.827 29.700 0.068 0.000 0.745 423 E HN 0.256 nan 8.360 nan 0.000 0.477 424 R N -1.618 118.922 120.500 0.067 0.000 2.334 424 R HA 0.245 4.587 4.340 0.004 0.000 0.216 424 R C 0.864 177.178 176.300 0.022 0.000 0.905 424 R CA 0.525 56.652 56.100 0.044 0.000 1.064 424 R CB 0.582 30.911 30.300 0.049 0.000 1.046 424 R HN 0.230 nan 8.270 nan 0.000 0.508 425 G N 1.355 110.171 108.800 0.026 0.000 2.147 425 G HA2 -0.300 3.663 3.960 0.004 0.000 0.244 425 G HA3 -0.300 3.663 3.960 0.004 0.000 0.244 425 G C 0.049 174.954 174.900 0.009 0.000 1.005 425 G CA 0.150 45.257 45.100 0.013 0.000 0.713 425 G HN 0.166 nan 8.290 nan 0.000 0.515 426 M N -0.164 119.448 119.600 0.020 0.000 2.409 426 M HA 0.501 4.983 4.480 0.004 0.000 0.329 426 M C 0.542 176.853 176.300 0.019 0.000 1.180 426 M CA -0.754 54.553 55.300 0.012 0.000 1.053 426 M CB 1.109 33.716 32.600 0.012 0.000 1.586 426 M HN 0.224 nan 8.290 nan 0.000 0.461 427 E N 1.561 121.765 120.200 0.006 0.000 2.452 427 E HA 0.087 4.439 4.350 0.004 0.000 0.261 427 E C -1.240 175.370 176.600 0.018 0.000 0.987 427 E CA 0.218 56.622 56.400 0.005 0.000 0.926 427 E CB 0.464 30.160 29.700 -0.006 0.000 0.934 427 E HN 0.420 nan 8.360 nan 0.000 0.452 428 I N 3.902 124.481 120.570 0.014 0.000 2.371 428 I HA 0.066 4.238 4.170 0.004 0.000 0.290 428 I C 0.350 176.460 176.117 -0.012 0.000 1.028 428 I CA -0.399 60.913 61.300 0.019 0.000 1.345 428 I CB 1.337 39.349 38.000 0.021 0.000 1.407 428 I HN 0.485 nan 8.210 nan 0.000 0.501 429 S N 7.358 123.045 115.700 -0.021 0.000 2.576 429 S HA 0.112 4.584 4.470 0.004 0.000 0.272 429 S C -2.190 172.332 174.600 -0.129 0.000 1.352 429 S CA -0.716 57.433 58.200 -0.085 0.000 1.021 429 S CB 0.030 63.160 63.200 -0.117 0.000 0.887 429 S HN 0.402 nan 8.310 nan 0.000 0.542 430 P HA 0.154 nan 4.420 nan 0.000 0.268 430 P C 0.379 177.523 177.300 -0.260 0.000 1.205 430 P CA 0.269 63.254 63.100 -0.191 0.000 0.771 430 P CB 0.165 31.729 31.700 -0.227 0.000 0.858 431 M N -0.835 118.684 119.600 -0.135 0.000 2.907 431 M HA -0.261 4.222 4.480 0.004 0.000 0.186 431 M C 0.093 176.448 176.300 0.092 0.000 0.631 431 M CA 0.656 55.929 55.300 -0.044 0.000 0.700 431 M CB -2.537 29.970 32.600 -0.156 0.000 2.523 431 M HN 0.351 nan 8.290 nan 0.000 0.323 432 C N 0.146 119.466 119.300 0.034 0.000 3.038 432 C HA 0.203 4.665 4.460 0.004 0.000 0.279 432 C C 0.841 175.931 174.990 0.166 0.000 1.276 432 C CA -0.107 59.011 59.018 0.166 0.000 1.697 432 C CB -0.362 27.386 27.740 0.012 0.000 2.032 432 C HN 0.430 nan 8.230 nan 0.000 0.636 433 D N 1.323 121.753 120.400 0.049 0.000 2.454 433 D HA 0.112 4.755 4.640 0.004 0.000 0.225 433 D C 1.382 177.454 176.300 -0.381 0.000 1.081 433 D CA -0.088 53.852 54.000 -0.101 0.000 0.864 433 D CB 0.680 41.461 40.800 -0.032 0.000 1.040 433 D HN 0.430 nan 8.370 nan 0.000 0.517 434 K N 2.825 122.711 120.400 -0.858 0.000 2.152 434 K HA -0.209 4.113 4.320 0.004 0.000 0.206 434 K C 0.728 176.891 176.600 -0.729 0.000 1.048 434 K CA 1.192 56.593 56.287 -1.476 0.000 0.933 434 K CB -0.343 31.284 32.500 -1.456 0.000 0.721 434 K HN 0.481 nan 8.250 nan 0.000 0.447 435 H N 0.795 119.675 119.070 -0.317 0.000 2.521 435 H HA -0.027 4.532 4.556 0.004 0.000 0.286 435 H C 1.599 176.852 175.328 -0.126 0.000 1.034 435 H CA 1.689 57.631 56.048 -0.177 0.000 1.278 435 H CB 0.338 30.028 29.762 -0.120 0.000 1.386 435 H HN 0.633 nan 8.280 nan 0.000 0.567 436 T N -3.396 111.135 114.554 -0.038 0.000 2.986 436 T HA 0.445 4.797 4.350 0.004 0.000 0.264 436 T C 0.980 175.680 174.700 0.000 0.000 0.964 436 T CA 0.022 62.119 62.100 -0.006 0.000 0.895 436 T CB 0.077 68.948 68.868 0.006 0.000 1.163 436 T HN 0.274 nan 8.240 nan 0.000 0.517 437 A N 1.453 124.270 122.820 -0.006 0.000 2.406 437 A HA 0.647 4.969 4.320 0.004 0.000 0.243 437 A C 0.353 177.996 177.584 0.098 0.000 1.082 437 A CA -0.209 51.883 52.037 0.092 0.000 0.786 437 A CB 0.273 19.435 19.000 0.270 0.000 1.029 437 A HN 0.522 nan 8.150 nan 0.000 0.495 438 S N 1.334 117.092 115.700 0.096 0.000 2.789 438 S HA 0.361 4.833 4.470 0.004 0.000 0.286 438 S C 0.639 175.288 174.600 0.082 0.000 1.153 438 S CA -0.519 57.731 58.200 0.083 0.000 1.084 438 S CB 0.719 63.954 63.200 0.059 0.000 1.036 438 S HN 0.642 nan 8.310 nan 0.000 0.484 439 V N 5.126 125.093 119.914 0.089 0.000 2.343 439 V HA -0.141 3.982 4.120 0.004 0.000 0.247 439 V C 2.211 178.316 176.094 0.019 0.000 1.051 439 V CA 2.299 64.624 62.300 0.041 0.000 1.036 439 V CB -0.755 31.096 31.823 0.047 0.000 0.654 439 V HN 0.800 nan 8.190 nan 0.000 0.451 440 E N 0.373 120.630 120.200 0.095 0.000 2.031 440 E HA -0.194 4.159 4.350 0.004 0.000 0.193 440 E C 2.203 178.867 176.600 0.107 0.000 0.994 440 E CA 1.226 57.718 56.400 0.154 0.000 0.800 440 E CB -0.332 29.466 29.700 0.164 0.000 0.752 440 E HN 0.528 nan 8.360 nan 0.000 0.447 441 K N 0.460 120.911 120.400 0.085 0.000 2.032 441 K HA -0.065 4.258 4.320 0.004 0.000 0.209 441 K C 2.398 179.050 176.600 0.086 0.000 1.048 441 K CA 1.429 57.764 56.287 0.079 0.000 0.927 441 K CB -0.202 32.334 32.500 0.060 0.000 0.712 441 K HN -0.037 nan 8.250 nan 0.000 0.441 442 S N 0.981 116.722 115.700 0.069 0.000 2.399 442 S HA -0.143 4.329 4.470 0.004 0.000 0.231 442 S C 1.886 176.563 174.600 0.129 0.000 1.022 442 S CA 1.025 59.273 58.200 0.081 0.000 0.983 442 S CB -0.110 63.115 63.200 0.042 0.000 0.803 442 S HN 0.264 nan 8.310 nan 0.000 0.480 443 Q N 0.616 120.453 119.800 0.062 0.000 2.050 443 Q HA -0.065 4.277 4.340 0.004 0.000 0.202 443 Q C 2.455 178.591 176.000 0.226 0.000 0.980 443 Q CA 1.203 57.053 55.803 0.079 0.000 0.840 443 Q CB -0.698 27.887 28.738 -0.255 0.000 0.898 443 Q HN 0.449 nan 8.270 nan 0.000 0.424 444 V N 0.237 120.264 119.914 0.188 0.000 2.295 444 V HA -0.196 3.927 4.120 0.004 0.000 0.246 444 V C 2.380 178.595 176.094 0.203 0.000 1.049 444 V CA 1.967 64.383 62.300 0.193 0.000 1.024 444 V CB -1.334 30.581 31.823 0.154 0.000 0.648 444 V HN 0.446 nan 8.190 nan 0.000 0.447 445 G N -0.753 108.167 108.800 0.201 0.000 2.440 445 G HA2 -0.328 3.635 3.960 0.004 0.000 0.218 445 G HA3 -0.328 3.635 3.960 0.004 0.000 0.218 445 G C 1.563 176.669 174.900 0.343 0.000 1.154 445 G CA 1.113 46.346 45.100 0.221 0.000 0.767 445 G HN 0.490 nan 8.290 nan 0.000 0.552 446 F N 1.225 121.303 119.950 0.213 0.000 2.146 446 F HA 0.104 4.634 4.527 0.005 0.000 0.298 446 F C 2.400 178.349 175.800 0.249 0.000 1.096 446 F CA 0.877 59.037 58.000 0.268 0.000 1.275 446 F CB -0.173 38.971 39.000 0.240 0.000 1.008 446 F HN 0.105 nan 8.300 nan 0.000 0.480 447 I N 0.270 120.936 120.570 0.161 0.000 2.202 447 I HA -0.274 3.899 4.170 0.004 0.000 0.242 447 I C 1.912 178.090 176.117 0.102 0.000 1.091 447 I CA 1.519 62.842 61.300 0.038 0.000 1.368 447 I CB -0.541 37.546 38.000 0.145 0.000 1.058 447 I HN 0.044 nan 8.210 nan 0.000 0.410 448 D N -0.306 120.189 120.400 0.159 0.000 2.178 448 D HA -0.218 4.424 4.640 0.004 0.000 0.202 448 D C 1.757 178.206 176.300 0.249 0.000 0.974 448 D CA 1.386 55.488 54.000 0.170 0.000 0.841 448 D CB -0.119 40.771 40.800 0.150 0.000 0.953 448 D HN 0.390 nan 8.370 nan 0.000 0.478 449 Y N -0.161 120.207 120.300 0.113 0.000 2.524 449 Y HA 0.130 4.682 4.550 0.004 0.000 0.270 449 Y C 1.568 177.534 175.900 0.109 0.000 1.094 449 Y CA 0.523 58.705 58.100 0.137 0.000 1.276 449 Y CB 0.393 38.965 38.460 0.187 0.000 1.130 449 Y HN -0.199 nan 8.280 nan 0.000 0.536 450 I N -1.901 118.628 120.570 -0.069 0.000 3.518 450 I HA 0.025 4.197 4.170 0.004 0.000 0.260 450 I C 1.975 177.939 176.117 -0.256 0.000 1.148 450 I CA 0.742 61.851 61.300 -0.319 0.000 1.440 450 I CB -0.804 36.952 38.000 -0.406 0.000 1.485 450 I HN -0.049 nan 8.210 nan 0.000 0.456 451 V N 1.160 120.885 119.914 -0.315 0.000 2.302 451 V HA -0.186 3.936 4.120 0.004 0.000 0.243 451 V C 2.545 178.714 176.094 0.125 0.000 1.036 451 V CA 1.755 63.968 62.300 -0.145 0.000 1.020 451 V CB -0.983 30.683 31.823 -0.262 0.000 0.657 451 V HN 0.454 nan 8.190 nan 0.000 0.453 452 H N 1.230 120.326 119.070 0.042 0.000 2.321 452 H HA -0.107 4.451 4.556 0.004 0.000 0.300 452 H C -0.097 175.294 175.328 0.106 0.000 1.087 452 H CA 2.179 58.291 56.048 0.106 0.000 1.319 452 H CB -0.910 28.899 29.762 0.078 0.000 1.379 452 H HN 0.294 nan 8.280 nan 0.000 0.501 453 P HA -0.156 nan 4.420 nan 0.000 0.215 453 P C 1.968 179.227 177.300 -0.068 0.000 1.153 453 P CA 0.918 64.010 63.100 -0.012 0.000 0.853 453 P CB -0.183 31.540 31.700 0.038 0.000 0.788 454 L N -1.642 119.558 121.223 -0.037 0.000 1.994 454 L HA -0.077 4.265 4.340 0.004 0.000 0.208 454 L C 2.073 178.857 176.870 -0.143 0.000 1.071 454 L CA 1.824 56.596 54.840 -0.113 0.000 0.745 454 L CB -1.519 40.462 42.059 -0.130 0.000 0.892 454 L HN -0.033 nan 8.230 nan 0.000 0.431 455 W N 0.324 121.575 121.300 -0.081 0.000 2.425 455 W HA -0.130 4.532 4.660 0.003 0.000 0.277 455 W C 2.622 179.102 176.519 -0.065 0.000 1.231 455 W CA 1.356 58.675 57.345 -0.043 0.000 1.248 455 W CB -0.120 29.300 29.460 -0.068 0.000 1.117 455 W HN 0.359 nan 8.180 nan 0.000 0.568 456 E N -0.367 119.807 120.200 -0.045 0.000 2.150 456 E HA -0.176 4.176 4.350 0.004 0.000 0.193 456 E C 1.649 178.229 176.600 -0.034 0.000 0.985 456 E CA 1.794 58.120 56.400 -0.124 0.000 0.814 456 E CB -0.104 29.372 29.700 -0.373 0.000 0.752 456 E HN 0.107 nan 8.360 nan 0.000 0.466 457 T N 0.586 115.122 114.554 -0.031 0.000 2.896 457 T HA -0.126 4.226 4.350 0.004 0.000 0.263 457 T C 1.218 175.913 174.700 -0.008 0.000 1.050 457 T CA 0.807 62.887 62.100 -0.033 0.000 1.140 457 T CB -0.415 68.421 68.868 -0.054 0.000 0.877 457 T HN 0.412 nan 8.240 nan 0.000 0.457 458 W N 2.372 123.587 121.300 -0.142 0.000 2.335 458 W HA -0.155 4.508 4.660 0.005 0.000 0.311 458 W C 2.460 178.952 176.519 -0.044 0.000 1.213 458 W CA 1.367 58.633 57.345 -0.133 0.000 1.274 458 W CB -0.527 28.776 29.460 -0.261 0.000 1.148 458 W HN 0.296 nan 8.180 nan 0.000 0.498 459 A N 0.563 123.466 122.820 0.139 0.000 1.978 459 A HA -0.274 4.049 4.320 0.004 0.000 0.220 459 A C 1.572 179.097 177.584 -0.097 0.000 1.170 459 A CA 2.365 54.423 52.037 0.035 0.000 0.636 459 A CB -1.123 17.934 19.000 0.094 0.000 0.810 459 A HN 0.366 nan 8.150 nan 0.000 0.448 460 D N -0.864 119.476 120.400 -0.101 0.000 2.084 460 D HA -0.117 4.525 4.640 0.004 0.000 0.194 460 D C 1.829 178.012 176.300 -0.195 0.000 0.990 460 D CA 1.245 55.174 54.000 -0.119 0.000 0.826 460 D CB -0.181 40.562 40.800 -0.094 0.000 0.971 460 D HN 0.268 nan 8.370 nan 0.000 0.453 461 L N 0.485 121.537 121.223 -0.286 0.000 1.997 461 L HA -0.135 4.207 4.340 0.004 0.000 0.216 461 L C 1.723 178.356 176.870 -0.394 0.000 1.074 461 L CA 1.592 56.208 54.840 -0.373 0.000 0.763 461 L CB -0.486 41.233 42.059 -0.567 0.000 0.890 461 L HN 0.183 nan 8.230 nan 0.000 0.434 462 V N -1.444 118.177 119.914 -0.487 0.000 3.099 462 V HA 0.199 4.321 4.120 0.004 0.000 0.356 462 V C 0.682 176.652 176.094 -0.207 0.000 1.364 462 V CA -0.360 61.717 62.300 -0.370 0.000 1.229 462 V CB -1.112 30.434 31.823 -0.462 0.000 1.227 462 V HN 0.590 nan 8.190 nan 0.000 0.493 463 Q N 2.005 121.706 119.800 -0.166 0.000 2.386 463 Q HA 0.192 4.535 4.340 0.004 0.000 0.282 463 Q C -1.712 174.240 176.000 -0.080 0.000 1.050 463 Q CA -0.548 55.194 55.803 -0.101 0.000 0.918 463 Q CB 0.638 29.327 28.738 -0.081 0.000 1.266 463 Q HN 0.431 nan 8.270 nan 0.000 0.423 464 P HA 0.084 nan 4.420 nan 0.000 0.261 464 P C -0.251 177.025 177.300 -0.040 0.000 1.352 464 P CA -0.109 62.965 63.100 -0.044 0.000 0.891 464 P CB 0.384 32.064 31.700 -0.032 0.000 1.383 465 D N 1.871 122.242 120.400 -0.048 0.000 2.133 465 D HA -0.177 4.466 4.640 0.004 0.000 0.192 465 D C 1.598 177.876 176.300 -0.036 0.000 1.001 465 D CA 1.839 55.816 54.000 -0.038 0.000 0.844 465 D CB -0.494 40.287 40.800 -0.032 0.000 0.944 465 D HN 0.232 nan 8.370 nan 0.000 0.447 466 A N 0.277 123.091 122.820 -0.010 0.000 2.370 466 A HA 0.021 4.344 4.320 0.004 0.000 0.238 466 A C 1.784 179.349 177.584 -0.032 0.000 1.289 466 A CA 0.066 52.103 52.037 0.000 0.000 0.885 466 A CB 0.070 19.198 19.000 0.213 0.000 0.961 466 A HN -0.049 nan 8.150 nan 0.000 0.499 467 Q N 1.098 120.879 119.800 -0.032 0.000 2.096 467 Q HA -0.182 4.160 4.340 0.004 0.000 0.204 467 Q C 1.094 177.069 176.000 -0.042 0.000 0.982 467 Q CA 2.295 58.084 55.803 -0.023 0.000 0.850 467 Q CB -0.214 28.515 28.738 -0.015 0.000 0.901 467 Q HN 0.649 nan 8.270 nan 0.000 0.422 468 D N -0.434 119.925 120.400 -0.069 0.000 2.117 468 D HA -0.126 4.516 4.640 0.004 0.000 0.197 468 D C 1.967 178.199 176.300 -0.113 0.000 0.987 468 D CA 1.025 54.983 54.000 -0.071 0.000 0.829 468 D CB -0.175 40.588 40.800 -0.062 0.000 0.961 468 D HN 0.346 nan 8.370 nan 0.000 0.460 469 I N 0.462 120.899 120.570 -0.223 0.000 2.118 469 I HA -0.280 3.892 4.170 0.004 0.000 0.241 469 I C 2.368 178.351 176.117 -0.224 0.000 1.070 469 I CA 0.669 61.764 61.300 -0.341 0.000 1.327 469 I CB -0.154 37.469 38.000 -0.629 0.000 1.034 469 I HN 0.004 nan 8.210 nan 0.000 0.405 470 L N 0.650 121.804 121.223 -0.115 0.000 2.046 470 L HA -0.253 4.089 4.340 0.004 0.000 0.208 470 L C 2.013 178.891 176.870 0.014 0.000 1.077 470 L CA 1.954 56.787 54.840 -0.013 0.000 0.747 470 L CB -0.850 41.238 42.059 0.048 0.000 0.896 470 L HN 0.214 nan 8.230 nan 0.000 0.432 471 D N -1.532 118.867 120.400 -0.003 0.000 2.097 471 D HA -0.152 4.490 4.640 0.004 0.000 0.195 471 D C 2.088 178.397 176.300 0.015 0.000 0.989 471 D CA 1.731 55.740 54.000 0.016 0.000 0.827 471 D CB -0.248 40.557 40.800 0.009 0.000 0.966 471 D HN 0.284 nan 8.370 nan 0.000 0.456 472 T N 1.386 115.934 114.554 -0.009 0.000 2.684 472 T HA -0.159 4.194 4.350 0.004 0.000 0.267 472 T C 1.913 176.614 174.700 0.002 0.000 1.036 472 T CA 0.719 62.820 62.100 0.001 0.000 1.148 472 T CB -0.382 68.487 68.868 0.002 0.000 0.863 472 T HN 0.041 nan 8.240 nan 0.000 0.436 473 L N 1.515 122.718 121.223 -0.034 0.000 2.012 473 L HA -0.071 4.272 4.340 0.004 0.000 0.210 473 L C 2.414 179.320 176.870 0.059 0.000 1.073 473 L CA 2.028 56.852 54.840 -0.027 0.000 0.748 473 L CB -0.702 41.324 42.059 -0.054 0.000 0.891 473 L HN 0.307 nan 8.230 nan 0.000 0.431 474 E N -1.031 119.213 120.200 0.073 0.000 2.106 474 E HA -0.238 4.115 4.350 0.004 0.000 0.192 474 E C 1.612 178.270 176.600 0.097 0.000 0.984 474 E CA 1.347 57.794 56.400 0.078 0.000 0.806 474 E CB -0.054 29.683 29.700 0.063 0.000 0.750 474 E HN 0.578 nan 8.360 nan 0.000 0.458 475 D N 0.609 121.063 120.400 0.091 0.000 2.097 475 D HA -0.141 4.501 4.640 0.004 0.000 0.195 475 D C 1.698 178.107 176.300 0.182 0.000 0.989 475 D CA 0.879 54.948 54.000 0.115 0.000 0.827 475 D CB -0.453 40.394 40.800 0.077 0.000 0.966 475 D HN 0.190 nan 8.370 nan 0.000 0.456 476 N N 0.768 119.574 118.700 0.177 0.000 2.166 476 N HA -0.145 4.597 4.740 0.004 0.000 0.186 476 N C 1.756 177.540 175.510 0.458 0.000 1.019 476 N CA 0.481 53.712 53.050 0.302 0.000 0.856 476 N CB -0.282 38.374 38.487 0.282 0.000 0.993 476 N HN 0.226 nan 8.380 nan 0.000 0.426 477 R N 1.057 121.753 120.500 0.326 0.000 2.081 477 R HA -0.034 4.308 4.340 0.004 0.000 0.235 477 R C 1.055 177.537 176.300 0.302 0.000 1.131 477 R CA 1.232 57.528 56.100 0.326 0.000 0.960 477 R CB -0.116 30.299 30.300 0.192 0.000 0.856 477 R HN 0.193 nan 8.270 nan 0.000 0.436 478 N N -0.060 118.778 118.700 0.229 0.000 2.309 478 N HA -0.180 4.562 4.740 0.004 0.000 0.182 478 N C 1.219 176.844 175.510 0.191 0.000 1.018 478 N CA 1.056 54.210 53.050 0.175 0.000 0.876 478 N CB -0.503 38.059 38.487 0.126 0.000 0.972 478 N HN 0.335 nan 8.380 nan 0.000 0.434 479 W N 1.087 122.421 121.300 0.058 0.000 2.333 479 W HA -0.183 4.479 4.660 0.004 0.000 0.316 479 W C 1.684 178.160 176.519 -0.071 0.000 1.215 479 W CA 1.403 58.725 57.345 -0.039 0.000 1.278 479 W CB -0.601 28.795 29.460 -0.106 0.000 1.154 479 W HN 0.042 nan 8.180 nan 0.000 0.486 480 Y N 0.079 120.541 120.300 0.270 0.000 2.242 480 Y HA -0.250 4.302 4.550 0.004 0.000 0.291 480 Y C 2.606 178.506 175.900 -0.000 0.000 1.137 480 Y CA 1.947 60.104 58.100 0.095 0.000 1.181 480 Y CB -1.292 37.313 38.460 0.242 0.000 0.989 480 Y HN 0.027 nan 8.280 nan 0.000 0.527 481 Q N 0.860 120.775 119.800 0.191 0.000 2.152 481 Q HA -0.197 4.146 4.340 0.004 0.000 0.206 481 Q C 2.120 178.124 176.000 0.006 0.000 0.985 481 Q CA 1.913 57.776 55.803 0.099 0.000 0.863 481 Q CB -0.485 28.311 28.738 0.097 0.000 0.904 481 Q HN 0.401 nan 8.270 nan 0.000 0.422 482 A N -0.459 122.320 122.820 -0.069 0.000 2.119 482 A HA -0.015 4.308 4.320 0.004 0.000 0.217 482 A C 1.848 179.336 177.584 -0.159 0.000 1.153 482 A CA 1.023 52.987 52.037 -0.121 0.000 0.692 482 A CB -0.382 18.517 19.000 -0.168 0.000 0.799 482 A HN 0.500 nan 8.150 nan 0.000 0.458 483 M N -0.377 119.107 119.600 -0.193 0.000 2.618 483 M HA 0.211 4.693 4.480 0.004 0.000 0.240 483 M C -0.466 175.793 176.300 -0.067 0.000 1.123 483 M CA 0.614 55.813 55.300 -0.168 0.000 1.060 483 M CB 0.003 32.482 32.600 -0.202 0.000 1.535 483 M HN 0.225 nan 8.290 nan 0.000 0.507 484 I N 0.964 121.514 120.570 -0.034 0.000 2.339 484 I HA 0.271 4.443 4.170 0.004 0.000 0.290 484 I C -1.724 174.388 176.117 -0.009 0.000 0.994 484 I CA -2.066 59.232 61.300 -0.003 0.000 1.191 484 I CB 0.902 38.916 38.000 0.024 0.000 1.343 484 I HN -0.037 nan 8.210 nan 0.000 0.458 496 N N 1.672 120.362 118.700 -0.017 0.000 2.135 496 N HA 0.011 4.754 4.740 0.004 0.000 0.186 496 N C 1.532 177.015 175.510 -0.046 0.000 1.027 496 N CA 1.148 54.178 53.050 -0.033 0.000 0.849 496 N CB -0.032 38.460 38.487 0.009 0.000 1.002 496 N HN 0.130 nan 8.380 nan 0.000 0.425 497 R N 0.612 121.099 120.500 -0.022 0.000 2.119 497 R HA -0.154 4.188 4.340 0.004 0.000 0.246 497 R C 0.983 177.262 176.300 -0.035 0.000 1.146 497 R CA 1.754 57.841 56.100 -0.021 0.000 0.962 497 R CB -0.225 30.070 30.300 -0.009 0.000 0.863 497 R HN 0.284 nan 8.270 nan 0.000 0.442 498 D N -0.838 119.539 120.400 -0.039 0.000 2.178 498 D HA -0.102 4.540 4.640 0.004 0.000 0.202 498 D C 1.407 177.659 176.300 -0.080 0.000 0.974 498 D CA 0.853 54.829 54.000 -0.040 0.000 0.841 498 D CB -0.087 40.701 40.800 -0.020 0.000 0.953 498 D HN 0.228 nan 8.370 nan 0.000 0.478 499 C N 0.947 120.153 119.300 -0.157 0.000 2.626 499 C HA 0.092 4.555 4.460 0.004 0.000 0.266 499 C C 2.188 177.056 174.990 -0.203 0.000 1.317 499 C CA -0.314 58.517 59.018 -0.313 0.000 1.716 499 C CB -0.665 26.634 27.740 -0.734 0.000 1.819 499 C HN 0.297 nan 8.230 nan 0.000 0.578 500 Q N 0.739 120.475 119.800 -0.106 0.000 2.226 500 Q HA -0.087 4.256 4.340 0.004 0.000 0.204 500 Q C 2.323 178.284 176.000 -0.064 0.000 0.975 500 Q CA 1.769 57.536 55.803 -0.059 0.000 0.866 500 Q CB -0.436 28.279 28.738 -0.037 0.000 0.915 500 Q HN 0.778 nan 8.270 nan 0.000 0.440 501 G N 0.508 109.261 108.800 -0.078 0.000 2.394 501 G HA2 -0.150 3.812 3.960 0.004 0.000 0.214 501 G HA3 -0.150 3.812 3.960 0.004 0.000 0.214 501 G C 1.563 176.366 174.900 -0.163 0.000 1.176 501 G CA 0.203 45.239 45.100 -0.106 0.000 0.786 501 G HN 0.253 nan 8.290 nan 0.000 0.533 502 L N 0.181 121.343 121.223 -0.101 0.000 2.042 502 L HA -0.115 4.228 4.340 0.004 0.000 0.210 502 L C 3.124 179.945 176.870 -0.083 0.000 1.076 502 L CA 1.166 55.957 54.840 -0.082 0.000 0.749 502 L CB -0.400 41.862 42.059 0.338 0.000 0.893 502 L HN 0.230 nan 8.230 nan 0.000 0.432 503 M N -0.788 118.834 119.600 0.037 0.000 2.086 503 M HA -0.243 4.240 4.480 0.004 0.000 0.261 503 M C 2.247 178.448 176.300 -0.165 0.000 1.067 503 M CA 1.777 57.071 55.300 -0.011 0.000 1.116 503 M CB -0.587 32.096 32.600 0.138 0.000 1.348 503 M HN 0.252 nan 8.290 nan 0.000 0.407 504 E N 0.795 120.913 120.200 -0.137 0.000 2.077 504 E HA -0.209 4.143 4.350 0.004 0.000 0.193 504 E C 2.084 178.554 176.600 -0.216 0.000 0.989 504 E CA 1.196 57.512 56.400 -0.140 0.000 0.800 504 E CB 0.102 29.733 29.700 -0.114 0.000 0.746 504 E HN 0.346 nan 8.360 nan 0.000 0.452 505 K N -0.561 119.625 120.400 -0.357 0.000 2.057 505 K HA -0.111 4.212 4.320 0.004 0.000 0.206 505 K C 1.566 177.913 176.600 -0.422 0.000 1.050 505 K CA 1.105 57.097 56.287 -0.493 0.000 0.935 505 K CB 0.009 31.994 32.500 -0.860 0.000 0.715 505 K HN 0.102 nan 8.250 nan 0.000 0.439 506 F N 1.197 120.977 119.950 -0.283 0.000 2.698 506 F HA 0.135 4.664 4.527 0.003 0.000 0.295 506 F C 0.318 175.876 175.800 -0.403 0.000 1.124 506 F CA 0.141 57.922 58.000 -0.365 0.000 1.426 506 F CB 0.046 38.718 39.000 -0.546 0.000 1.120 506 F HN 0.016 nan 8.300 nan 0.000 0.583 507 Q N 0.223 119.877 119.800 -0.243 0.000 2.460 507 Q HA -0.222 4.120 4.340 0.004 0.000 0.311 507 Q C -0.891 175.120 176.000 0.019 0.000 1.396 507 Q CA 0.375 56.127 55.803 -0.086 0.000 0.838 507 Q CB -2.482 26.257 28.738 0.001 0.000 1.140 507 Q HN 0.208 nan 8.270 nan 0.000 0.415 508 F N 0.931 120.987 119.950 0.176 0.000 2.590 508 F HA 0.001 4.531 4.527 0.005 0.000 0.389 508 F C 1.442 177.301 175.800 0.098 0.000 1.049 508 F CA 0.314 58.401 58.000 0.145 0.000 1.199 508 F CB 0.297 39.394 39.000 0.162 0.000 1.058 508 F HN 0.027 nan 8.300 nan 0.000 0.556 509 E N 4.497 124.860 120.200 0.273 0.000 2.130 509 E HA 0.290 4.642 4.350 0.004 0.000 0.284 509 E C -0.421 176.251 176.600 0.119 0.000 1.018 509 E CA -0.628 55.867 56.400 0.157 0.000 0.817 509 E CB 0.699 30.467 29.700 0.113 0.000 1.078 509 E HN 0.460 nan 8.360 nan 0.000 0.396 510 L N 1.901 123.184 121.223 0.101 0.000 2.514 510 L HA 0.255 4.598 4.340 0.004 0.000 0.280 510 L C 0.599 177.495 176.870 0.044 0.000 1.223 510 L CA -0.222 54.658 54.840 0.067 0.000 0.864 510 L CB -0.201 41.896 42.059 0.063 0.000 1.118 510 L HN 0.466 nan 8.230 nan 0.000 0.494 511 T N 0.000 114.570 114.554 0.026 0.000 3.816 511 T HA 0.000 4.352 4.350 0.004 0.000 0.228 511 T CA 0.000 62.110 62.100 0.016 0.000 1.349 511 T CB 0.000 68.872 68.868 0.006 0.000 0.612 511 T HN 0.000 nan 8.240 nan 0.000 0.658